Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S0108768112019520/zb5021sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S0108768112019520/zb5021h_room_needlesup2.fcf | |
Structure factor file (CIF format) https://doi.org/10.1107/S0108768112019520/zb5021e_room_prismsup3.fcf | |
Structure factor file (CIF format) https://doi.org/10.1107/S0108768112019520/zb5021c_room_prismsup4.fcf | |
Structure factor file (CIF format) https://doi.org/10.1107/S0108768112019520/zb5021v_roomsup5.fcf | |
Structure factor file (CIF format) https://doi.org/10.1107/S0108768112019520/zb50211_low_needlesup6.fcf | |
Structure factor file (CIF format) https://doi.org/10.1107/S0108768112019520/zb50212_low_prismsup7.fcf | |
Structure factor file (CIF format) https://doi.org/10.1107/S0108768112019520/zb50213_low_prismsup8.fcf | |
Structure factor file (CIF format) https://doi.org/10.1107/S0108768112019520/zb50214_low_needlesup9.fcf | |
Structure factor file (CIF format) https://doi.org/10.1107/S0108768112019520/zb5021C_monosup10.fcf | |
Structure factor file (CIF format) https://doi.org/10.1107/S0108768112019520/zb5021E_monosup11.fcf | |
Structure factor file (CIF format) https://doi.org/10.1107/S0108768112019520/zb5021H_monosup12.fcf | |
Structure factor file (CIF format) https://doi.org/10.1107/S0108768112019520/zb5021G_monosup13.fcf | |
Structure factor file (CIF format) https://doi.org/10.1107/S0108768112019520/zb5021B_monosup14.fcf | |
Structure factor file (CIF format) https://doi.org/10.1107/S0108768112019520/zb5021D_monosup15.fcf | |
Structure factor file (CIF format) https://doi.org/10.1107/S0108768112019520/zb5021F_monosup16.fcf | |
Structure factor file (CIF format) https://doi.org/10.1107/S0108768112019520/zb5021A_monosup17.fcf | |
Structure factor file (CIF format) https://doi.org/10.1107/S0108768112019520/zb50211400lsup18.fcf | |
Structure factor file (CIF format) https://doi.org/10.1107/S0108768112019520/zb50211400rsup19.fcf | |
Structure factor file (CIF format) https://doi.org/10.1107/S0108768112019520/zb50211450lsup20.fcf | |
Structure factor file (CIF format) https://doi.org/10.1107/S0108768112019520/zb50211450rsup21.fcf | |
Structure factor file (CIF format) https://doi.org/10.1107/S0108768112019520/zb50211475lsup22.fcf | |
Structure factor file (CIF format) https://doi.org/10.1107/S0108768112019520/zb50211475rsup23.fcf | |
Structure factor file (CIF format) https://doi.org/10.1107/S0108768112019520/zb50211480lsup24.fcf | |
Structure factor file (CIF format) https://doi.org/10.1107/S0108768112019520/zb50211480rsup25.fcf | |
Structure factor file (CIF format) https://doi.org/10.1107/S0108768112019520/zb50211500lsup26.fcf | |
Portable Document Format (PDF) file https://doi.org/10.1107/S0108768112019520/zb5021sup27.pdf |
Data collection: APPEX2 (BRUKER AXS, 2005) for h_room_needle, e_room_prism, c_room_prism, v_room, 1_low_needle, 2_low_prism, 3_low_prism, C_mono, E_mono, H_mono, G_mono, B_mono, D_mono, F_mono, A_mono, 1400l, 1400r, 1450l, 1450r, 1475l, 1475r, 1480l, 1480r, 1500l. Cell refinement: APPEX2 (BRUKER AXS, 2005) for h_room_needle, e_room_prism, c_room_prism, v_room, 1_low_needle, 2_low_prism, 3_low_prism, C_mono, E_mono, H_mono, G_mono, B_mono, D_mono, F_mono, A_mono, 1400l, 1400r, 1450l, 1450r, 1475l, 1475r, 1480l, 1480r, 1500l. Data reduction: APPEX2 (BRUKER AXS, 2005) for h_room_needle, e_room_prism, c_room_prism, v_room, 1_low_needle, 2_low_prism, 3_low_prism, C_mono, E_mono, H_mono, G_mono, B_mono, D_mono, F_mono, A_mono, 1400l, 1400r, 1450l, 1450r, 1475l, 1475r, 1480l, 1480r, 1500l. Program(s) used to solve structure: SIR2004 (Giacovazzo et al., 2004) for h_room_needle, e_room_prism, c_room_prism, v_room, 1_low_needle, 2_low_prism, 3_low_prism, 4_low_needle, C_mono, E_mono, H_mono, G_mono, B_mono, D_mono, F_mono, A_mono, 1400l, 1400r, 1450l, 1450r, 1475l, 1475r, 1480l, 1480r; SIR97 (Giacovazzo et al.l, 1999) for 1500l. Program(s) used to refine structure: SHELXL97 (Sheldrick, 1997) for h_room_needle, e_room_prism, c_room_prism, v_room, 1_low_needle, 2_low_prism, 1500l; SHELXL97 (Sheldrick, 2008) for 3_low_prism, 4_low_needle, C_mono, E_mono, H_mono, G_mono, B_mono, D_mono, F_mono, A_mono, 1400l, 1400r, 1450l, 1450r, 1475l, 1475r, 1480l, 1480r. For all compounds, molecular graphics: ORTEP-3 for Windows (Farrugia, 1997); software used to prepare material for publication: WinGX publication routines (Farrugia, 1999).
3(O4P)·Cl·5(Ca) | Dx = 3.174 Mg m−3 |
Mr = 520.76 | Mo Kα radiation, λ = 0.7107 Å |
Trigonal, P63/m | Cell parameters from 1653 reflections |
Hall symbol: -P 6c | θ = 11.5–51.6° |
a = 9.6452 (2) Å | µ = 3.21 mm−1 |
c = 6.7636 (2) Å | T = 293 K |
V = 544.92 (2) Å3 | Needle, colourless |
Z = 2 | 0.30 × 0.03 × 0.02 mm |
F(000) = 516 |
BRUKER APPEX-II CCD diffractometer | 403 independent reflections |
Radiation source: fine-focus sealed tube | 345 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.061 |
ω and phi scans | θmax = 26.4°, θmin = 2.4° |
Absorption correction: multi-scan BRUKER SADABS | h = −12→0 |
Tmin = 0.802, Tmax = 1 | k = 0→12 |
12306 measured reflections | l = 0→8 |
Refinement on F2 | 0 restraints |
Least-squares matrix: full | Primary atom site location: structure-invariant direct methods |
R[F2 > 2σ(F2)] = 0.022 | Secondary atom site location: difference Fourier map |
wR(F2) = 0.056 | w = 1/[σ2(Fo2) + (0.0294P)2 + 0.4891P] where P = (Fo2 + 2Fc2)/3 |
S = 1.08 | (Δ/σ)max < 0.001 |
403 reflections | Δρmax = 0.56 e Å−3 |
40 parameters | Δρmin = −0.52 e Å−3 |
3(O4P)·Cl·5(Ca) | Z = 2 |
Mr = 520.76 | Mo Kα radiation |
Trigonal, P63/m | µ = 3.21 mm−1 |
a = 9.6452 (2) Å | T = 293 K |
c = 6.7636 (2) Å | 0.30 × 0.03 × 0.02 mm |
V = 544.92 (2) Å3 |
BRUKER APPEX-II CCD diffractometer | 403 independent reflections |
Absorption correction: multi-scan BRUKER SADABS | 345 reflections with I > 2σ(I) |
Tmin = 0.802, Tmax = 1 | Rint = 0.061 |
12306 measured reflections |
R[F2 > 2σ(F2)] = 0.022 | 40 parameters |
wR(F2) = 0.056 | 0 restraints |
S = 1.08 | Δρmax = 0.56 e Å−3 |
403 reflections | Δρmin = −0.52 e Å−3 |
Geometry. All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell s.u.'s are taken into account individually in the estimation of s.u.'s in distances, angles and torsion angles; correlations between s.u.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > 2σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Ca1 | 0.00429 (9) | 0.74406 (8) | 0.25 | 0.0093 (2) | |
Ca2 | 0.3333 | 0.6667 | −0.00352 (13) | 0.0092 (2) | |
P1 | 0.37486 (11) | 0.96745 (10) | 0.25 | 0.0057 (2) | |
O2 | −0.3433 (3) | 0.5079 (3) | 0.25 | 0.0122 (6) | |
O3 | −0.0865 (2) | 0.6467 (2) | −0.0674 (3) | 0.0170 (5) | |
O4 | 0.1273 (3) | 0.5923 (3) | 0.25 | 0.0124 (6) | |
Cl1 | 0 | 1 | 0.4433 (4) | 0.0272 (9) | 0.5 |
U11 | U22 | U33 | U12 | U13 | U23 | |
Ca1 | 0.0112 (4) | 0.0110 (4) | 0.0073 (4) | 0.0067 (3) | 0 | 0 |
Ca2 | 0.0115 (3) | 0.0115 (3) | 0.0047 (5) | 0.00577 (16) | 0 | 0 |
P1 | 0.0055 (4) | 0.0048 (4) | 0.0063 (5) | 0.0021 (3) | 0 | 0 |
O2 | 0.0182 (13) | 0.0136 (13) | 0.0106 (14) | 0.0124 (11) | 0 | 0 |
O3 | 0.0131 (9) | 0.0275 (11) | 0.0137 (10) | 0.0126 (8) | −0.0040 (8) | −0.0128 (9) |
O4 | 0.0106 (12) | 0.0080 (12) | 0.0181 (15) | 0.0042 (11) | 0 | 0 |
Cl1 | 0.0151 (6) | 0.0151 (6) | 0.051 (3) | 0.0075 (3) | 0 | 0 |
Ca1—O4 | 2.300 (3) | Ca2—P1vi | 3.2179 (8) |
Ca1—O3 | 2.331 (2) | Ca2—P1ix | 3.2179 (8) |
Ca1—O3i | 2.331 (2) | P1—O3iii | 1.5300 (19) |
Ca1—O3ii | 2.543 (2) | P1—O3ii | 1.5300 (19) |
Ca1—O3iii | 2.543 (2) | P1—O2x | 1.536 (3) |
Ca1—Cl1 | 2.8120 (14) | P1—O4ix | 1.544 (3) |
Ca1—Cl1i | 2.8120 (14) | P1—Ca2i | 3.2179 (8) |
Ca1—O2 | 2.965 (3) | P1—Ca1ix | 3.3915 (11) |
Ca1—P1 | 3.1172 (11) | O2—P1xi | 1.536 (3) |
Ca1—Cl1iv | 3.2405 (18) | O2—Ca2viii | 2.4052 (18) |
Ca1—Cl1v | 3.2405 (18) | O2—Ca2xii | 2.4052 (18) |
Ca1—P1vi | 3.3915 (11) | O3—P1xiii | 1.5300 (19) |
Ca2—O2iii | 2.4052 (18) | O3—Ca1xiii | 2.543 (2) |
Ca2—O2vii | 2.4052 (18) | O3—Ca2viii | 2.800 (2) |
Ca2—O2viii | 2.4052 (18) | O4—P1vi | 1.544 (3) |
Ca2—O4ix | 2.4449 (18) | O4—Ca2i | 2.4449 (18) |
Ca2—O4 | 2.4449 (18) | Cl1—Cl1iv | 0.767 (5) |
Ca2—O4vi | 2.4449 (18) | Cl1—Ca1x | 2.8120 (14) |
Ca2—O3iii | 2.800 (2) | Cl1—Ca1xi | 2.8120 (14) |
Ca2—O3viii | 2.800 (2) | Cl1—Ca1iv | 3.2405 (18) |
Ca2—O3vii | 2.800 (2) | Cl1—Ca1xiv | 3.2405 (18) |
Ca2—P1 | 3.2179 (8) | Cl1—Ca1xv | 3.2405 (18) |
O4—Ca1—O3 | 87.32 (6) | O2vii—Ca2—P1 | 88.66 (5) |
O4—Ca1—O3i | 87.32 (6) | O2viii—Ca2—P1 | 165.91 (6) |
O3—Ca1—O3i | 134.11 (11) | O4ix—Ca2—P1 | 27.57 (6) |
O4—Ca1—O3ii | 75.19 (7) | O4—Ca2—P1 | 66.89 (6) |
O3—Ca1—O3ii | 139.36 (8) | O4vi—Ca2—P1 | 99.08 (5) |
O3i—Ca1—O3ii | 82.20 (4) | O3iii—Ca2—P1 | 28.38 (4) |
O4—Ca1—O3iii | 75.19 (7) | O3viii—Ca2—P1 | 122.51 (5) |
O3—Ca1—O3iii | 82.20 (4) | O3vii—Ca2—P1 | 93.93 (4) |
O3i—Ca1—O3iii | 139.36 (8) | O2iii—Ca2—P1vi | 88.66 (5) |
O3ii—Ca1—O3iii | 58.11 (9) | O2vii—Ca2—P1vi | 165.91 (6) |
O4—Ca1—Cl1 | 142.90 (6) | O2viii—Ca2—P1vi | 99.29 (6) |
O3—Ca1—Cl1 | 127.89 (7) | O4ix—Ca2—P1vi | 99.08 (5) |
O3i—Ca1—Cl1 | 75.99 (7) | O4—Ca2—P1vi | 27.57 (6) |
O3ii—Ca1—Cl1 | 69.93 (5) | O4vi—Ca2—P1vi | 66.89 (6) |
O3iii—Ca1—Cl1 | 96.23 (6) | O3iii—Ca2—P1vi | 93.93 (4) |
O4—Ca1—Cl1i | 142.90 (6) | O3viii—Ca2—P1vi | 28.38 (4) |
O3—Ca1—Cl1i | 75.99 (7) | O3vii—Ca2—P1vi | 122.51 (5) |
O3i—Ca1—Cl1i | 127.89 (7) | P1—Ca2—P1vi | 94.25 (2) |
O3ii—Ca1—Cl1i | 96.23 (6) | O2iii—Ca2—P1ix | 165.91 (6) |
O3iii—Ca1—Cl1i | 69.93 (5) | O2vii—Ca2—P1ix | 99.29 (6) |
Cl1—Ca1—Cl1i | 55.41 (10) | O2viii—Ca2—P1ix | 88.66 (5) |
O4—Ca1—O2 | 104.83 (8) | O4ix—Ca2—P1ix | 66.89 (6) |
O3—Ca1—O2 | 68.77 (5) | O4—Ca2—P1ix | 99.08 (5) |
O3i—Ca1—O2 | 68.77 (5) | O4vi—Ca2—P1ix | 27.57 (6) |
O3ii—Ca1—O2 | 150.87 (4) | O3iii—Ca2—P1ix | 122.51 (5) |
O3iii—Ca1—O2 | 150.87 (4) | O3viii—Ca2—P1ix | 93.93 (4) |
Cl1—Ca1—O2 | 99.62 (5) | O3vii—Ca2—P1ix | 28.38 (4) |
Cl1i—Ca1—O2 | 99.62 (5) | P1—Ca2—P1ix | 94.25 (2) |
O4—Ca1—P1 | 70.23 (7) | P1vi—Ca2—P1ix | 94.25 (2) |
O3—Ca1—P1 | 110.39 (5) | O3iii—P1—O3ii | 107.65 (16) |
O3i—Ca1—P1 | 110.39 (5) | O3iii—P1—O2x | 112.07 (9) |
O3ii—Ca1—P1 | 29.17 (4) | O3ii—P1—O2x | 112.07 (9) |
O3iii—Ca1—P1 | 29.17 (4) | O3iii—P1—O4ix | 106.75 (10) |
Cl1—Ca1—P1 | 84.74 (2) | O3ii—P1—O4ix | 106.75 (10) |
Cl1i—Ca1—P1 | 84.74 (2) | O2x—P1—O4ix | 111.24 (14) |
O2—Ca1—P1 | 175.06 (5) | O3iii—P1—Ca1 | 54.12 (8) |
O4—Ca1—Cl1iv | 133.80 (4) | O3ii—P1—Ca1 | 54.12 (8) |
O3—Ca1—Cl1iv | 138.67 (6) | O2x—P1—Ca1 | 136.37 (11) |
O3i—Ca1—Cl1iv | 64.65 (6) | O4ix—P1—Ca1 | 112.39 (10) |
O3ii—Ca1—Cl1iv | 65.63 (5) | O3iii—P1—Ca2 | 60.45 (8) |
O3iii—Ca1—Cl1iv | 102.07 (5) | O3ii—P1—Ca2 | 111.53 (8) |
Cl1—Ca1—Cl1iv | 12.10 (9) | O2x—P1—Ca2 | 135.68 (7) |
Cl1i—Ca1—Cl1iv | 67.509 (19) | O4ix—P1—Ca2 | 47.12 (7) |
O2—Ca1—Cl1iv | 98.34 (4) | Ca1—P1—Ca2 | 78.11 (2) |
P1—Ca1—Cl1iv | 85.44 (2) | O3iii—P1—Ca2i | 111.53 (8) |
O4—Ca1—Cl1v | 133.80 (4) | O3ii—P1—Ca2i | 60.45 (8) |
O3—Ca1—Cl1v | 64.65 (6) | O2x—P1—Ca2i | 135.68 (7) |
O3i—Ca1—Cl1v | 138.67 (6) | O4ix—P1—Ca2i | 47.12 (7) |
O3ii—Ca1—Cl1v | 102.07 (5) | Ca1—P1—Ca2i | 78.11 (2) |
O3iii—Ca1—Cl1v | 65.63 (5) | Ca2—P1—Ca2i | 64.40 (3) |
Cl1—Ca1—Cl1v | 67.509 (19) | O3iii—P1—Ca1ix | 122.06 (9) |
Cl1i—Ca1—Cl1v | 12.10 (9) | O3ii—P1—Ca1ix | 122.06 (9) |
O2—Ca1—Cl1v | 98.34 (4) | O2x—P1—Ca1ix | 76.41 (10) |
P1—Ca1—Cl1v | 85.44 (2) | Ca1—P1—Ca1ix | 147.22 (3) |
Cl1iv—Ca1—Cl1v | 79.60 (8) | Ca2—P1—Ca1ix | 74.27 (2) |
O4—Ca1—P1vi | 22.55 (6) | Ca2i—P1—Ca1ix | 74.27 (2) |
O3—Ca1—P1vi | 78.95 (5) | O3iii—P1—Ca1x | 80.43 (8) |
O3i—Ca1—P1vi | 78.95 (5) | O3ii—P1—Ca1x | 80.43 (8) |
O3ii—Ca1—P1vi | 94.85 (5) | O2x—P1—Ca1x | 55.90 (10) |
O3iii—Ca1—P1vi | 94.85 (5) | O4ix—P1—Ca1x | 167.14 (10) |
Cl1—Ca1—P1vi | 152.13 (5) | Ca1—P1—Ca1x | 80.47 (3) |
Cl1i—Ca1—P1vi | 152.13 (5) | Ca2—P1—Ca1x | 140.83 (2) |
O2—Ca1—P1vi | 82.28 (5) | Ca2i—P1—Ca1x | 140.83 (2) |
P1—Ca1—P1vi | 92.78 (3) | Ca1ix—P1—Ca1x | 132.31 (3) |
Cl1iv—Ca1—P1vi | 140.09 (4) | P1xi—O2—Ca2viii | 133.38 (6) |
Cl1v—Ca1—P1vi | 140.09 (4) | P1xi—O2—Ca2xii | 133.38 (6) |
O2iii—Ca2—O2vii | 77.25 (7) | Ca2viii—O2—Ca2xii | 87.76 (9) |
O2iii—Ca2—O2viii | 77.25 (7) | P1xi—O2—Ca1 | 98.69 (12) |
O2vii—Ca2—O2viii | 77.25 (7) | Ca2viii—O2—Ca1 | 96.44 (7) |
O2iii—Ca2—O4ix | 126.28 (8) | Ca2xii—O2—Ca1 | 96.44 (7) |
O2vii—Ca2—O4ix | 89.88 (6) | P1xiii—O3—Ca1 | 139.23 (11) |
O2viii—Ca2—O4ix | 150.32 (8) | P1xiii—O3—Ca1xiii | 96.71 (10) |
O2iii—Ca2—O4 | 89.88 (6) | Ca1—O3—Ca1xiii | 118.91 (8) |
O2vii—Ca2—O4 | 150.32 (8) | P1xiii—O3—Ca2viii | 91.17 (9) |
O2viii—Ca2—O4 | 126.28 (8) | Ca1—O3—Ca2viii | 102.85 (8) |
O4ix—Ca2—O4 | 76.24 (7) | Ca1xiii—O3—Ca2viii | 96.58 (6) |
O2iii—Ca2—O4vi | 150.32 (8) | P1vi—O4—Ca1 | 122.62 (14) |
O2vii—Ca2—O4vi | 126.28 (8) | P1vi—O4—Ca2i | 105.31 (9) |
O2viii—Ca2—O4vi | 89.88 (6) | Ca1—O4—Ca2i | 114.55 (7) |
O4ix—Ca2—O4vi | 76.24 (7) | P1vi—O4—Ca2 | 105.31 (9) |
O4—Ca2—O4vi | 76.24 (7) | Ca1—O4—Ca2 | 114.55 (7) |
O2iii—Ca2—O3iii | 70.91 (7) | Ca2i—O4—Ca2 | 89.07 (9) |
O2vii—Ca2—O3iii | 82.12 (7) | Cl1iv—Cl1—Ca1x | 117.71 (5) |
O2viii—Ca2—O3iii | 145.13 (7) | Cl1iv—Cl1—Ca1 | 117.71 (5) |
O4ix—Ca2—O3iii | 55.62 (7) | Ca1x—Cl1—Ca1 | 100.12 (6) |
O4—Ca2—O3iii | 68.36 (7) | Cl1iv—Cl1—Ca1xi | 117.71 (5) |
O4vi—Ca2—O3iii | 124.96 (7) | Ca1x—Cl1—Ca1xi | 100.12 (6) |
O2iii—Ca2—O3viii | 82.12 (7) | Ca1—Cl1—Ca1xi | 100.12 (6) |
O2vii—Ca2—O3viii | 145.13 (7) | Cl1iv—Cl1—Ca1iv | 50.20 (4) |
O2viii—Ca2—O3viii | 70.91 (7) | Ca1x—Cl1—Ca1iv | 87.567 (16) |
O4ix—Ca2—O3viii | 124.96 (7) | Ca1—Cl1—Ca1iv | 167.90 (9) |
O4—Ca2—O3viii | 55.62 (7) | Ca1xi—Cl1—Ca1iv | 87.567 (16) |
O4vi—Ca2—O3viii | 68.36 (7) | Cl1iv—Cl1—Ca1xiv | 50.20 (4) |
O3iii—Ca2—O3viii | 117.13 (3) | Ca1x—Cl1—Ca1xiv | 87.567 (16) |
O2iii—Ca2—O3vii | 145.13 (7) | Ca1—Cl1—Ca1xiv | 87.567 (16) |
O2vii—Ca2—O3vii | 70.91 (7) | Ca1xi—Cl1—Ca1xiv | 167.90 (9) |
O2viii—Ca2—O3vii | 82.12 (7) | Ca1iv—Cl1—Ca1xiv | 83.42 (6) |
O4ix—Ca2—O3vii | 68.36 (7) | Cl1iv—Cl1—Ca1xv | 50.20 (4) |
O4—Ca2—O3vii | 124.96 (7) | Ca1x—Cl1—Ca1xv | 167.90 (9) |
O4vi—Ca2—O3vii | 55.62 (7) | Ca1—Cl1—Ca1xv | 87.567 (16) |
O3iii—Ca2—O3vii | 117.13 (3) | Ca1xi—Cl1—Ca1xv | 87.567 (16) |
O3viii—Ca2—O3vii | 117.13 (3) | Ca1iv—Cl1—Ca1xv | 83.42 (6) |
O2iii—Ca2—P1 | 99.29 (6) | Ca1xiv—Cl1—Ca1xv | 83.42 (6) |
O4—Ca1—P1—O3iii | 94.97 (9) | O3ii—Ca1—O2—Ca2viii | −130.34 (11) |
O3—Ca1—P1—O3iii | 15.73 (8) | O3iii—Ca1—O2—Ca2viii | 41.88 (16) |
O3i—Ca1—P1—O3iii | 174.22 (13) | Cl1—Ca1—O2—Ca2viii | 163.91 (7) |
O3ii—Ca1—P1—O3iii | −170.05 (19) | Cl1i—Ca1—O2—Ca2viii | 107.63 (7) |
Cl1—Ca1—P1—O3iii | −112.86 (11) | Cl1iv—Ca1—O2—Ca2viii | 176.09 (6) |
Cl1i—Ca1—P1—O3iii | −57.19 (11) | Cl1v—Ca1—O2—Ca2viii | 95.46 (6) |
Cl1iv—Ca1—P1—O3iii | −124.98 (10) | O4—Ca1—O2—Ca2xii | 44.23 (5) |
Cl1v—Ca1—P1—O3iii | −45.07 (10) | O3—Ca1—O2—Ca2xii | 125.32 (9) |
P1vi—Ca1—P1—O3iii | 94.97 (9) | O3i—Ca1—O2—Ca2xii | −36.86 (6) |
O4—Ca1—P1—O3ii | −94.97 (9) | O3ii—Ca1—O2—Ca2xii | −41.88 (16) |
O3—Ca1—P1—O3ii | −174.22 (13) | O3iii—Ca1—O2—Ca2xii | 130.34 (11) |
O3i—Ca1—P1—O3ii | −15.73 (8) | Cl1—Ca1—O2—Ca2xii | −107.63 (7) |
O3iii—Ca1—P1—O3ii | 170.05 (19) | Cl1i—Ca1—O2—Ca2xii | −163.91 (7) |
Cl1—Ca1—P1—O3ii | 57.19 (11) | Cl1iv—Ca1—O2—Ca2xii | −95.46 (6) |
Cl1i—Ca1—P1—O3ii | 112.86 (11) | Cl1v—Ca1—O2—Ca2xii | −176.09 (6) |
Cl1iv—Ca1—P1—O3ii | 45.07 (10) | P1vi—Ca1—O2—Ca2xii | 44.23 (5) |
Cl1v—Ca1—P1—O3ii | 124.98 (10) | O4—Ca1—O3—P1xiii | −31.9 (2) |
P1vi—Ca1—P1—O3ii | −94.97 (9) | O3i—Ca1—O3—P1xiii | −115.54 (17) |
O4—Ca1—P1—O2x | 180 | O3ii—Ca1—O3—P1xiii | 31.5 (3) |
O3—Ca1—P1—O2x | 100.76 (6) | O3iii—Ca1—O3—P1xiii | 43.5 (2) |
O3i—Ca1—P1—O2x | −100.76 (6) | Cl1—Ca1—O3—P1xiii | 135.37 (16) |
O3ii—Ca1—P1—O2x | −85.03 (9) | Cl1i—Ca1—O3—P1xiii | 114.70 (19) |
O3iii—Ca1—P1—O2x | 85.03 (9) | O2—Ca1—O3—P1xiii | −138.9 (2) |
Cl1—Ca1—P1—O2x | −27.83 (5) | P1—Ca1—O3—P1xiii | 35.9 (2) |
Cl1i—Ca1—P1—O2x | 27.83 (5) | Cl1iv—Ca1—O3—P1xiii | 142.96 (15) |
Cl1iv—Ca1—P1—O2x | −39.95 (4) | Cl1v—Ca1—O3—P1xiii | 110.2 (2) |
Cl1v—Ca1—P1—O2x | 39.95 (4) | P1vi—Ca1—O3—P1xiii | −53.00 (18) |
P1vi—Ca1—P1—O2x | 180 | O4—Ca1—O3—Ca1xiii | −179.55 (10) |
O4—Ca1—P1—O4ix | 0 | O3i—Ca1—O3—Ca1xiii | 96.80 (14) |
O3—Ca1—P1—O4ix | −79.24 (6) | O3ii—Ca1—O3—Ca1xiii | −116.13 (6) |
O3i—Ca1—P1—O4ix | 79.24 (6) | O3iii—Ca1—O3—Ca1xiii | −104.14 (5) |
O3ii—Ca1—P1—O4ix | 94.97 (9) | Cl1—Ca1—O3—Ca1xiii | −12.29 (13) |
O3iii—Ca1—P1—O4ix | −94.97 (9) | Cl1i—Ca1—O3—Ca1xiii | −32.97 (8) |
Cl1—Ca1—P1—O4ix | 152.17 (5) | O2—Ca1—O3—Ca1xiii | 73.40 (9) |
Cl1i—Ca1—P1—O4ix | −152.17 (5) | P1—Ca1—O3—Ca1xiii | −111.80 (7) |
Cl1iv—Ca1—P1—O4ix | 140.05 (4) | Cl1iv—Ca1—O3—Ca1xiii | −4.70 (15) |
Cl1v—Ca1—P1—O4ix | −140.05 (4) | Cl1v—Ca1—O3—Ca1xiii | −37.47 (7) |
P1vi—Ca1—P1—O4ix | 0 | P1vi—Ca1—O3—Ca1xiii | 159.34 (9) |
O4—Ca1—P1—Ca2 | 32.994 (15) | O4—Ca1—O3—Ca2viii | 75.36 (7) |
O3—Ca1—P1—Ca2 | −46.25 (6) | O3i—Ca1—O3—Ca2viii | −8.28 (16) |
O3i—Ca1—P1—Ca2 | 112.24 (6) | O3ii—Ca1—O3—Ca2viii | 138.79 (11) |
O3ii—Ca1—P1—Ca2 | 127.97 (10) | O3iii—Ca1—O3—Ca2viii | 150.78 (6) |
O3iii—Ca1—P1—Ca2 | −61.98 (9) | Cl1—Ca1—O3—Ca2viii | −117.38 (7) |
Cl1—Ca1—P1—Ca2 | −174.84 (5) | Cl1i—Ca1—O3—Ca2viii | −138.05 (6) |
Cl1i—Ca1—P1—Ca2 | −119.17 (5) | O2—Ca1—O3—Ca2viii | −31.68 (6) |
Cl1iv—Ca1—P1—Ca2 | 173.04 (4) | P1—Ca1—O3—Ca2viii | 143.11 (4) |
Cl1v—Ca1—P1—Ca2 | −107.05 (4) | Cl1iv—Ca1—O3—Ca2viii | −109.79 (8) |
P1vi—Ca1—P1—Ca2 | 32.994 (15) | Cl1v—Ca1—O3—Ca2viii | −142.55 (7) |
O4—Ca1—P1—Ca2i | −32.994 (15) | P1vi—Ca1—O3—Ca2viii | 54.25 (5) |
O3—Ca1—P1—Ca2i | −112.24 (6) | O3—Ca1—O4—P1vi | −67.21 (5) |
O3i—Ca1—P1—Ca2i | 46.25 (6) | O3i—Ca1—O4—P1vi | 67.21 (5) |
O3ii—Ca1—P1—Ca2i | 61.98 (9) | O3ii—Ca1—O4—P1vi | 149.85 (5) |
O3iii—Ca1—P1—Ca2i | −127.97 (10) | O3iii—Ca1—O4—P1vi | −149.85 (5) |
Cl1—Ca1—P1—Ca2i | 119.17 (5) | Cl1—Ca1—O4—P1vi | 129.57 (9) |
Cl1i—Ca1—P1—Ca2i | 174.84 (5) | Cl1i—Ca1—O4—P1vi | −129.57 (9) |
Cl1iv—Ca1—P1—Ca2i | 107.05 (4) | O2—Ca1—O4—P1vi | 0 |
Cl1v—Ca1—P1—Ca2i | −173.04 (4) | P1—Ca1—O4—P1vi | 180 |
P1vi—Ca1—P1—Ca2i | −32.994 (15) | Cl1iv—Ca1—O4—P1vi | 117.51 (7) |
O4—Ca1—P1—Ca1ix | 0 | Cl1v—Ca1—O4—P1vi | −117.51 (7) |
O3—Ca1—P1—Ca1ix | −79.24 (6) | O3—Ca1—O4—Ca2i | 163.24 (9) |
O3i—Ca1—P1—Ca1ix | 79.24 (6) | O3i—Ca1—O4—Ca2i | −62.35 (9) |
O3ii—Ca1—P1—Ca1ix | 94.97 (9) | O3ii—Ca1—O4—Ca2i | 20.29 (8) |
O3iii—Ca1—P1—Ca1ix | −94.97 (9) | O3iii—Ca1—O4—Ca2i | 80.60 (9) |
Cl1—Ca1—P1—Ca1ix | 152.17 (5) | Cl1—Ca1—O4—Ca2i | 0.01 (15) |
Cl1i—Ca1—P1—Ca1ix | −152.17 (5) | Cl1i—Ca1—O4—Ca2i | 100.88 (7) |
Cl1iv—Ca1—P1—Ca1ix | 140.05 (4) | O2—Ca1—O4—Ca2i | −129.55 (7) |
Cl1v—Ca1—P1—Ca1ix | −140.05 (4) | P1—Ca1—O4—Ca2i | 50.45 (7) |
P1vi—Ca1—P1—Ca1ix | 0 | Cl1iv—Ca1—O4—Ca2i | −12.04 (13) |
O4—Ca1—P1—Ca1x | 180 | Cl1v—Ca1—O4—Ca2i | 112.94 (5) |
O3—Ca1—P1—Ca1x | 100.76 (6) | P1vi—Ca1—O4—Ca2i | −129.55 (7) |
O3i—Ca1—P1—Ca1x | −100.76 (6) | O3—Ca1—O4—Ca2 | 62.35 (9) |
O3ii—Ca1—P1—Ca1x | −85.03 (9) | O3i—Ca1—O4—Ca2 | −163.24 (9) |
O3iii—Ca1—P1—Ca1x | 85.03 (9) | O3ii—Ca1—O4—Ca2 | −80.60 (9) |
Cl1—Ca1—P1—Ca1x | −27.83 (5) | O3iii—Ca1—O4—Ca2 | −20.29 (8) |
Cl1i—Ca1—P1—Ca1x | 27.83 (5) | Cl1—Ca1—O4—Ca2 | −100.88 (7) |
Cl1iv—Ca1—P1—Ca1x | −39.95 (4) | Cl1i—Ca1—O4—Ca2 | −0.01 (15) |
Cl1v—Ca1—P1—Ca1x | 39.95 (4) | O2—Ca1—O4—Ca2 | 129.55 (7) |
P1vi—Ca1—P1—Ca1x | 180 | P1—Ca1—O4—Ca2 | −50.45 (7) |
O2iii—Ca2—P1—O3iii | −1.06 (10) | Cl1iv—Ca1—O4—Ca2 | −112.94 (5) |
O2vii—Ca2—P1—O3iii | 75.80 (10) | Cl1v—Ca1—O4—Ca2 | 12.04 (13) |
O2viii—Ca2—P1—O3iii | 73.5 (3) | P1vi—Ca1—O4—Ca2 | 129.55 (7) |
O4ix—Ca2—P1—O3iii | 168.09 (13) | O2iii—Ca2—O4—P1vi | 87.35 (10) |
O4—Ca2—P1—O3iii | −86.92 (10) | O2vii—Ca2—O4—P1vi | 150.65 (12) |
O4vi—Ca2—P1—O3iii | −157.65 (10) | O2viii—Ca2—O4—P1vi | 13.33 (13) |
O3viii—Ca2—P1—O3iii | −87.59 (5) | O4ix—Ca2—O4—P1vi | −145.08 (10) |
O3vii—Ca2—P1—O3iii | 146.56 (10) | O4vi—Ca2—O4—P1vi | −66.16 (13) |
P1vi—Ca2—P1—O3iii | −90.40 (9) | O3iii—Ca2—O4—P1vi | 156.80 (11) |
P1ix—Ca2—P1—O3iii | 175.01 (9) | O3viii—Ca2—O4—P1vi | 6.83 (7) |
O2iii—Ca2—P1—O3ii | 97.62 (10) | O3vii—Ca2—O4—P1vi | −94.47 (10) |
O2vii—Ca2—P1—O3ii | 174.47 (11) | P1—Ca2—O4—P1vi | −172.49 (10) |
O2viii—Ca2—P1—O3ii | 172.2 (3) | P1ix—Ca2—O4—P1vi | −81.72 (8) |
O4ix—Ca2—P1—O3ii | −93.23 (13) | O2iii—Ca2—O4—Ca1 | −50.33 (10) |
O4—Ca2—P1—O3ii | 11.76 (10) | O2vii—Ca2—O4—Ca1 | 12.97 (18) |
O4vi—Ca2—P1—O3ii | −58.97 (11) | O2viii—Ca2—O4—Ca1 | −124.35 (9) |
O3iii—Ca2—P1—O3ii | 98.68 (17) | O4ix—Ca2—O4—Ca1 | 77.24 (13) |
O3viii—Ca2—P1—O3ii | 11.09 (13) | O4vi—Ca2—O4—Ca1 | 156.16 (10) |
O3vii—Ca2—P1—O3ii | −114.76 (10) | O3iii—Ca2—O4—Ca1 | 19.13 (7) |
P1vi—Ca2—P1—O3ii | 8.28 (9) | O3viii—Ca2—O4—Ca1 | −130.85 (10) |
P1ix—Ca2—P1—O3ii | −86.31 (9) | O3vii—Ca2—O4—Ca1 | 127.86 (7) |
O2iii—Ca2—P1—O2x | −93.22 (15) | P1—Ca2—O4—Ca1 | 49.84 (7) |
O2vii—Ca2—P1—O2x | −16.36 (17) | P1vi—Ca2—O4—Ca1 | −137.68 (14) |
O2viii—Ca2—P1—O2x | −18.7 (2) | P1ix—Ca2—O4—Ca1 | 140.60 (7) |
O4ix—Ca2—P1—O2x | 75.93 (15) | O2iii—Ca2—O4—Ca2i | −167.03 (8) |
O4—Ca2—P1—O2x | −179.08 (13) | O2vii—Ca2—O4—Ca2i | −103.73 (13) |
O4vi—Ca2—P1—O2x | 110.19 (13) | O2viii—Ca2—O4—Ca2i | 118.95 (8) |
O3iii—Ca2—P1—O2x | −92.16 (14) | O3iii—Ca2—O4—Ca2i | −97.57 (7) |
O3viii—Ca2—P1—O2x | −179.75 (12) | O3viii—Ca2—O4—Ca2i | 112.45 (9) |
O3vii—Ca2—P1—O2x | 54.40 (13) | O3vii—Ca2—O4—Ca2i | 11.16 (11) |
P1vi—Ca2—P1—O2x | 177.44 (12) | P1—Ca2—O4—Ca2i | −66.87 (5) |
P1ix—Ca2—P1—O2x | 82.85 (12) | P1vi—Ca2—O4—Ca2i | 105.62 (11) |
O2iii—Ca2—P1—O4ix | −169.15 (11) | P1ix—Ca2—O4—Ca2i | 23.90 (6) |
O2vii—Ca2—P1—O4ix | −92.29 (11) | O4—Ca1—Cl1—Cl1iv | −46.01 (10) |
O2viii—Ca2—P1—O4ix | −94.6 (3) | O3—Ca1—Cl1—Cl1iv | 155.41 (7) |
O4—Ca2—P1—O4ix | 104.99 (14) | O3i—Ca1—Cl1—Cl1iv | 19.78 (5) |
O4vi—Ca2—P1—O4ix | 34.26 (11) | O3ii—Ca1—Cl1—Cl1iv | −66.91 (5) |
O3iii—Ca2—P1—O4ix | −168.09 (13) | O3iii—Ca1—Cl1—Cl1iv | −119.63 (4) |
O3viii—Ca2—P1—O4ix | 104.32 (11) | Cl1i—Ca1—Cl1—Cl1iv | 180.000 (2) |
O3vii—Ca2—P1—O4ix | −21.53 (10) | O2—Ca1—Cl1—Cl1iv | 84.89 (3) |
P1vi—Ca2—P1—O4ix | 101.51 (9) | P1—Ca1—Cl1—Cl1iv | −92.773 (12) |
P1ix—Ca2—P1—O4ix | 6.92 (9) | Cl1v—Ca1—Cl1—Cl1iv | 180.000 (2) |
O2iii—Ca2—P1—Ca1 | 54.25 (5) | P1vi—Ca1—Cl1—Cl1iv | −6.79 (7) |
O2vii—Ca2—P1—Ca1 | 131.10 (6) | O4—Ca1—Cl1—Ca1x | 82.83 (13) |
O2viii—Ca2—P1—Ca1 | 128.8 (2) | O3—Ca1—Cl1—Ca1x | −75.74 (7) |
O4ix—Ca2—P1—Ca1 | −136.60 (9) | O3i—Ca1—Cl1—Ca1x | 148.63 (7) |
O4—Ca2—P1—Ca1 | −31.61 (5) | O3ii—Ca1—Cl1—Ca1x | 61.93 (6) |
O4vi—Ca2—P1—Ca1 | −102.34 (6) | O3iii—Ca1—Cl1—Ca1x | 9.21 (7) |
O3iii—Ca2—P1—Ca1 | 55.31 (9) | Cl1i—Ca1—Cl1—Ca1x | −51.15 (5) |
O3viii—Ca2—P1—Ca1 | −32.28 (5) | O2—Ca1—Cl1—Ca1x | −146.26 (5) |
O3vii—Ca2—P1—Ca1 | −158.13 (4) | P1—Ca1—Cl1—Ca1x | 36.07 (4) |
P1vi—Ca2—P1—Ca1 | −35.088 (18) | Cl1iv—Ca1—Cl1—Ca1x | 128.85 (5) |
P1ix—Ca2—P1—Ca1 | −129.677 (17) | Cl1v—Ca1—Cl1—Ca1x | −51.15 (5) |
O2iii—Ca2—P1—Ca2i | 136.63 (5) | P1vi—Ca1—Cl1—Ca1x | 122.06 (9) |
O2vii—Ca2—P1—Ca2i | −146.51 (6) | O4—Ca1—Cl1—Ca1xi | −174.86 (9) |
O2viii—Ca2—P1—Ca2i | −148.8 (2) | O3—Ca1—Cl1—Ca1xi | 26.57 (9) |
O4ix—Ca2—P1—Ca2i | −54.22 (9) | O3i—Ca1—Cl1—Ca1xi | −109.06 (7) |
O4—Ca2—P1—Ca2i | 50.77 (5) | O3ii—Ca1—Cl1—Ca1xi | 164.24 (8) |
O4vi—Ca2—P1—Ca2i | −19.95 (6) | O3iii—Ca1—Cl1—Ca1xi | 111.52 (6) |
O3iii—Ca2—P1—Ca2i | 137.69 (9) | Cl1i—Ca1—Cl1—Ca1xi | 51.15 (5) |
O3viii—Ca2—P1—Ca2i | 50.10 (5) | O2—Ca1—Cl1—Ca1xi | −43.95 (6) |
O3vii—Ca2—P1—Ca2i | −75.75 (4) | P1—Ca1—Cl1—Ca1xi | 138.38 (5) |
P1vi—Ca2—P1—Ca2i | 47.294 (12) | Cl1iv—Ca1—Cl1—Ca1xi | −128.85 (5) |
P1ix—Ca2—P1—Ca2i | −47.294 (12) | Cl1v—Ca1—Cl1—Ca1xi | 51.15 (5) |
O2iii—Ca2—P1—Ca1ix | −143.58 (5) | P1vi—Ca1—Cl1—Ca1xi | −135.63 (8) |
O2vii—Ca2—P1—Ca1ix | −66.73 (6) | O4—Ca1—Cl1—Ca1iv | −46.01 (10) |
O2viii—Ca2—P1—Ca1ix | −69.0 (2) | O3—Ca1—Cl1—Ca1iv | 155.41 (7) |
O4ix—Ca2—P1—Ca1ix | 25.56 (9) | O3i—Ca1—Cl1—Ca1iv | 19.78 (5) |
O4—Ca2—P1—Ca1ix | 130.55 (5) | O3ii—Ca1—Cl1—Ca1iv | −66.91 (5) |
O4vi—Ca2—P1—Ca1ix | 59.83 (6) | O3iii—Ca1—Cl1—Ca1iv | −119.63 (4) |
O3iii—Ca2—P1—Ca1ix | −142.53 (9) | Cl1i—Ca1—Cl1—Ca1iv | 180.000 (2) |
O3viii—Ca2—P1—Ca1ix | 129.88 (5) | O2—Ca1—Cl1—Ca1iv | 84.89 (3) |
O3vii—Ca2—P1—Ca1ix | 4.03 (4) | P1—Ca1—Cl1—Ca1iv | −92.773 (12) |
P1vi—Ca2—P1—Ca1ix | 127.077 (18) | Cl1iv—Ca1—Cl1—Ca1iv | 0 |
P1ix—Ca2—P1—Ca1ix | 32.488 (17) | Cl1v—Ca1—Cl1—Ca1iv | 180.000 (2) |
O2iii—Ca2—P1—Ca1x | −4.00 (7) | P1vi—Ca1—Cl1—Ca1iv | −6.79 (7) |
O2vii—Ca2—P1—Ca1x | 72.86 (7) | O4—Ca1—Cl1—Ca1xiv | −4.26 (12) |
O2viii—Ca2—P1—Ca1x | 70.5 (2) | O3—Ca1—Cl1—Ca1xiv | −162.83 (7) |
O4ix—Ca2—P1—Ca1x | 165.15 (11) | O3i—Ca1—Cl1—Ca1xiv | 61.54 (6) |
O4—Ca2—P1—Ca1x | −89.86 (7) | O3ii—Ca1—Cl1—Ca1xiv | −25.16 (5) |
O4vi—Ca2—P1—Ca1x | −160.58 (7) | O3iii—Ca1—Cl1—Ca1xiv | −77.88 (5) |
O3iii—Ca2—P1—Ca1x | −2.94 (9) | Cl1i—Ca1—Cl1—Ca1xiv | −138.25 (3) |
O3viii—Ca2—P1—Ca1x | −90.53 (7) | O2—Ca1—Cl1—Ca1xiv | 126.65 (3) |
O3vii—Ca2—P1—Ca1x | 143.62 (6) | P1—Ca1—Cl1—Ca1xiv | −51.02 (2) |
P1vi—Ca2—P1—Ca1x | −93.33 (5) | Cl1iv—Ca1—Cl1—Ca1xiv | 41.75 (3) |
P1ix—Ca2—P1—Ca1x | 172.08 (5) | Cl1v—Ca1—Cl1—Ca1xiv | −138.25 (3) |
O4—Ca1—O2—P1xi | 180 | P1vi—Ca1—Cl1—Ca1xiv | 34.96 (8) |
O3—Ca1—O2—P1xi | −98.91 (6) | O4—Ca1—Cl1—Ca1xv | −87.76 (9) |
O3i—Ca1—O2—P1xi | 98.91 (6) | O3—Ca1—Cl1—Ca1xv | 113.66 (8) |
O3ii—Ca1—O2—P1xi | 93.89 (13) | O3i—Ca1—Cl1—Ca1xv | −21.97 (5) |
O3iii—Ca1—O2—P1xi | −93.89 (13) | O3ii—Ca1—Cl1—Ca1xv | −108.67 (6) |
Cl1—Ca1—O2—P1xi | 28.14 (5) | O3iii—Ca1—Cl1—Ca1xv | −161.39 (5) |
Cl1i—Ca1—O2—P1xi | −28.14 (5) | Cl1i—Ca1—Cl1—Ca1xv | 138.25 (3) |
Cl1iv—Ca1—O2—P1xi | 40.31 (4) | O2—Ca1—Cl1—Ca1xv | 43.14 (4) |
Cl1v—Ca1—O2—P1xi | −40.31 (4) | P1—Ca1—Cl1—Ca1xv | −134.53 (4) |
O4—Ca1—O2—Ca2viii | −44.23 (5) | Cl1iv—Ca1—Cl1—Ca1xv | −41.75 (3) |
O3—Ca1—O2—Ca2viii | 36.86 (6) | Cl1v—Ca1—Cl1—Ca1xv | 138.25 (3) |
O3i—Ca1—O2—Ca2viii | −125.32 (9) | P1vi—Ca1—Cl1—Ca1xv | −48.54 (7) |
Symmetry codes: (i) x, y, −z+1/2; (ii) x−y+1, x+1, z+1/2; (iii) x−y+1, x+1, −z; (iv) −x, −y+2, −z+1; (v) −x, −y+2, z−1/2; (vi) −y+1, x−y+1, z; (vii) y, −x+y, −z; (viii) −x, −y+1, −z; (ix) −x+y, −x+1, z; (x) −y+1, x−y+2, z; (xi) −x+y−1, −x+1, z; (xii) −x, −y+1, z+1/2; (xiii) y−1, −x+y, −z; (xiv) x−y+1, x+1, −z+1; (xv) y−1, −x+y, −z+1. |
3(O4P)·Cl·5(Ca) | Dx = 3.176 Mg m−3 |
Mr = 520.76 | Mo Kα radiation, λ = 0.7107 Å |
Trigonal, P63/m | Cell parameters from 1997 reflections |
Hall symbol: -P 6c | θ = 7.8–54.1° |
a = 9.6434 (2) Å | µ = 3.21 mm−1 |
c = 6.7643 (2) Å | T = 293 K |
V = 544.77 (2) Å3 | Prism, colourless |
Z = 2 | 0.29 × 0.12 × 0.1 mm |
F(000) = 516 |
BRUKER APPEX-II CCD diffractometer | 399 independent reflections |
Radiation source: fine-focus sealed tube | 386 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.027 |
ω and phi scans | θmax = 26.3°, θmin = 2.4° |
Absorption correction: multi-scan BRUKER SADABS | h = −12→12 |
Tmin = 0.654, Tmax = 1 | k = −12→12 |
11773 measured reflections | l = −8→8 |
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.017 | w = 1/[σ2(Fo2) + (0.024P)2 + 0.4799P] where P = (Fo2 + 2Fc2)/3 |
wR(F2) = 0.046 | (Δ/σ)max < 0.001 |
S = 1.11 | Δρmax = 0.28 e Å−3 |
399 reflections | Δρmin = −0.42 e Å−3 |
41 parameters | Extinction correction: SHELXL, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
0 restraints | Extinction coefficient: 0.160 (7) |
3(O4P)·Cl·5(Ca) | Z = 2 |
Mr = 520.76 | Mo Kα radiation |
Trigonal, P63/m | µ = 3.21 mm−1 |
a = 9.6434 (2) Å | T = 293 K |
c = 6.7643 (2) Å | 0.29 × 0.12 × 0.1 mm |
V = 544.77 (2) Å3 |
BRUKER APPEX-II CCD diffractometer | 399 independent reflections |
Absorption correction: multi-scan BRUKER SADABS | 386 reflections with I > 2σ(I) |
Tmin = 0.654, Tmax = 1 | Rint = 0.027 |
11773 measured reflections |
R[F2 > 2σ(F2)] = 0.017 | 41 parameters |
wR(F2) = 0.046 | 0 restraints |
S = 1.11 | Δρmax = 0.28 e Å−3 |
399 reflections | Δρmin = −0.42 e Å−3 |
Geometry. All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell s.u.'s are taken into account individually in the estimation of s.u.'s in distances, angles and torsion angles; correlations between s.u.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > 2σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Ca1 | 0.00437 (6) | 0.74425 (6) | 0.25 | 0.0109 (2) | |
Ca2 | 0.3333 | 0.6667 | −0.00346 (9) | 0.0110 (2) | |
P1 | 0.37491 (7) | 0.96744 (7) | 0.25 | 0.0073 (2) | |
O2 | −0.3439 (2) | 0.5080 (2) | 0.25 | 0.0139 (4) | |
O3 | −0.08671 (15) | 0.64664 (17) | −0.0671 (2) | 0.0190 (3) | |
O4 | 0.1274 (2) | 0.5924 (2) | 0.25 | 0.0142 (4) | |
Cl1 | 0 | 1 | 0.4441 (3) | 0.0259 (5) | 0.5 |
U11 | U22 | U33 | U12 | U13 | U23 | |
Ca1 | 0.0129 (3) | 0.0130 (3) | 0.0085 (3) | 0.0076 (2) | 0 | 0 |
Ca2 | 0.0131 (3) | 0.0131 (3) | 0.0067 (3) | 0.00653 (13) | 0 | 0 |
P1 | 0.0070 (3) | 0.0066 (3) | 0.0076 (3) | 0.0029 (2) | 0 | 0 |
O2 | 0.0201 (9) | 0.0149 (9) | 0.0132 (9) | 0.0136 (7) | 0 | 0 |
O3 | 0.0149 (6) | 0.0294 (7) | 0.0164 (7) | 0.0138 (6) | −0.0046 (5) | −0.0126 (6) |
O4 | 0.0122 (8) | 0.0087 (8) | 0.0214 (10) | 0.0049 (7) | 0 | 0 |
Cl1 | 0.0160 (4) | 0.0160 (4) | 0.0458 (15) | 0.0080 (2) | 0 | 0 |
Ca1—O4 | 2.2997 (17) | Ca2—P1vi | 3.2167 (6) |
Ca1—O3 | 2.3298 (13) | Ca2—P1ix | 3.2167 (6) |
Ca1—O3i | 2.3298 (13) | P1—O3iii | 1.5321 (13) |
Ca1—O3ii | 2.5418 (14) | P1—O3ii | 1.5321 (13) |
Ca1—O3iii | 2.5418 (14) | P1—O2x | 1.5313 (17) |
Ca1—Cl1 | 2.8125 (10) | P1—O4ix | 1.5447 (17) |
Ca1—Cl1i | 2.8125 (10) | P1—Ca2i | 3.2167 (6) |
Ca1—O2 | 2.9692 (19) | P1—Ca1ix | 3.3916 (7) |
Ca1—P1 | 3.1160 (7) | O2—P1xi | 1.5313 (17) |
Ca1—Cl1iv | 3.2353 (12) | O2—Ca2viii | 2.4075 (12) |
Ca1—Cl1v | 3.2353 (12) | O2—Ca2xii | 2.4075 (12) |
Ca1—P1vi | 3.3916 (7) | O3—P1xiii | 1.5321 (13) |
Ca2—O2iii | 2.4075 (12) | O3—Ca1xiii | 2.5418 (13) |
Ca2—O2vii | 2.4075 (12) | O3—Ca2viii | 2.7975 (14) |
Ca2—O2viii | 2.4075 (12) | O4—P1vi | 1.5447 (17) |
Ca2—O4ix | 2.4436 (12) | O4—Ca2i | 2.4436 (12) |
Ca2—O4 | 2.4436 (12) | Cl1—Cl1iv | 0.756 (4) |
Ca2—O4vi | 2.4436 (12) | Cl1—Ca1x | 2.8125 (10) |
Ca2—O3iii | 2.7975 (14) | Cl1—Ca1xi | 2.8125 (10) |
Ca2—O3viii | 2.7976 (14) | Cl1—Ca1iv | 3.2353 (12) |
Ca2—O3vii | 2.7975 (14) | Cl1—Ca1xiv | 3.2353 (12) |
Ca2—P1 | 3.2167 (6) | Cl1—Ca1xv | 3.2353 (12) |
O4—Ca1—O3 | 87.31 (4) | O2vii—Ca2—P1 | 88.55 (4) |
O4—Ca1—O3i | 87.31 (4) | O2viii—Ca2—P1 | 165.87 (4) |
O3—Ca1—O3i | 133.95 (8) | O4ix—Ca2—P1 | 27.59 (4) |
O4—Ca1—O3ii | 75.14 (5) | O4—Ca2—P1 | 66.87 (4) |
O3—Ca1—O3ii | 139.47 (5) | O4vi—Ca2—P1 | 99.09 (3) |
O3i—Ca1—O3ii | 82.21 (3) | O3iii—Ca2—P1 | 28.44 (3) |
O4—Ca1—O3iii | 75.14 (5) | O3viii—Ca2—P1 | 122.57 (3) |
O3—Ca1—O3iii | 82.21 (3) | O3vii—Ca2—P1 | 93.93 (3) |
O3i—Ca1—O3iii | 139.47 (5) | O2iii—Ca2—P1vi | 88.55 (4) |
O3ii—Ca1—O3iii | 58.23 (6) | O2vii—Ca2—P1vi | 165.87 (4) |
O4—Ca1—Cl1 | 142.84 (4) | O2viii—Ca2—P1vi | 99.35 (4) |
O3—Ca1—Cl1 | 128.01 (5) | O4ix—Ca2—P1vi | 99.09 (4) |
O3i—Ca1—Cl1 | 75.93 (5) | O4—Ca2—P1vi | 27.59 (4) |
O3ii—Ca1—Cl1 | 69.94 (3) | O4vi—Ca2—P1vi | 66.87 (4) |
O3iii—Ca1—Cl1 | 96.38 (4) | O3iii—Ca2—P1vi | 93.93 (3) |
O4—Ca1—Cl1i | 142.84 (4) | O3viii—Ca2—P1vi | 28.44 (3) |
O3—Ca1—Cl1i | 75.93 (5) | O3vii—Ca2—P1vi | 122.57 (3) |
O3i—Ca1—Cl1i | 128.01 (5) | P1—Ca2—P1vi | 94.254 (14) |
O3ii—Ca1—Cl1i | 96.38 (4) | O2iii—Ca2—P1ix | 165.87 (4) |
O3iii—Ca1—Cl1i | 69.94 (3) | O2vii—Ca2—P1ix | 99.35 (4) |
Cl1—Ca1—Cl1i | 55.63 (7) | O2viii—Ca2—P1ix | 88.55 (4) |
O4—Ca1—O2 | 104.89 (6) | O4ix—Ca2—P1ix | 66.87 (4) |
O3—Ca1—O2 | 68.70 (4) | O4—Ca2—P1ix | 99.09 (4) |
O3i—Ca1—O2 | 68.70 (4) | O4vi—Ca2—P1ix | 27.59 (4) |
O3ii—Ca1—O2 | 150.81 (3) | O3iii—Ca2—P1ix | 122.57 (3) |
O3iii—Ca1—O2 | 150.81 (3) | O3viii—Ca2—P1ix | 93.93 (3) |
Cl1—Ca1—O2 | 99.55 (3) | O3vii—Ca2—P1ix | 28.44 (3) |
Cl1i—Ca1—O2 | 99.55 (3) | P1—Ca2—P1ix | 94.254 (14) |
O4—Ca1—P1 | 70.20 (5) | P1vi—Ca2—P1ix | 94.254 (14) |
O3—Ca1—P1 | 110.46 (3) | O3iii—P1—O3ii | 107.67 (11) |
O3i—Ca1—P1 | 110.46 (3) | O3iii—P1—O2x | 112.15 (6) |
O3ii—Ca1—P1 | 29.23 (3) | O3ii—P1—O2x | 112.15 (6) |
O3iii—Ca1—P1 | 29.23 (3) | O3iii—P1—O4ix | 106.70 (7) |
Cl1—Ca1—P1 | 84.784 (15) | O3ii—P1—O4ix | 106.70 (7) |
Cl1i—Ca1—P1 | 84.784 (15) | O2x—P1—O4ix | 111.15 (10) |
O2—Ca1—P1 | 175.09 (4) | O3iii—P1—Ca1 | 54.12 (5) |
O4—Ca1—Cl1iv | 133.85 (3) | O3ii—P1—Ca1 | 54.12 (5) |
O3—Ca1—Cl1iv | 138.63 (4) | O2x—P1—Ca1 | 136.44 (8) |
O3i—Ca1—Cl1iv | 64.76 (4) | O4ix—P1—Ca1 | 112.41 (7) |
O3ii—Ca1—Cl1iv | 65.67 (3) | O3iii—P1—Ca2 | 60.40 (6) |
O3iii—Ca1—Cl1iv | 102.14 (4) | O3ii—P1—Ca2 | 111.49 (5) |
Cl1—Ca1—Cl1iv | 11.93 (6) | O2x—P1—Ca2 | 135.62 (5) |
Cl1i—Ca1—Cl1iv | 67.561 (12) | O4ix—P1—Ca2 | 47.12 (4) |
O2—Ca1—Cl1iv | 98.29 (3) | Ca1—P1—Ca2 | 78.130 (14) |
P1—Ca1—Cl1iv | 85.468 (13) | O3iii—P1—Ca2i | 111.49 (5) |
O4—Ca1—Cl1v | 133.85 (3) | O3ii—P1—Ca2i | 60.40 (6) |
O3—Ca1—Cl1v | 64.76 (4) | O2x—P1—Ca2i | 135.62 (5) |
O3i—Ca1—Cl1v | 138.63 (4) | O4ix—P1—Ca2i | 47.12 (4) |
O3ii—Ca1—Cl1v | 102.14 (4) | Ca1—P1—Ca2i | 78.130 (14) |
O3iii—Ca1—Cl1v | 65.67 (3) | Ca2—P1—Ca2i | 64.39 (2) |
Cl1—Ca1—Cl1v | 67.561 (12) | O3iii—P1—Ca1ix | 122.02 (6) |
Cl1i—Ca1—Cl1v | 11.93 (6) | O3ii—P1—Ca1ix | 122.02 (6) |
O2—Ca1—Cl1v | 98.29 (3) | O2x—P1—Ca1ix | 76.32 (7) |
P1—Ca1—Cl1v | 85.468 (13) | Ca1—P1—Ca1ix | 147.24 (2) |
Cl1iv—Ca1—Cl1v | 79.49 (5) | Ca2—P1—Ca1ix | 74.265 (13) |
O4—Ca1—P1vi | 22.56 (4) | Ca2i—P1—Ca1ix | 74.265 (13) |
O3—Ca1—P1vi | 78.91 (4) | O3iii—P1—Ca1x | 80.46 (6) |
O3i—Ca1—P1vi | 78.91 (4) | O3ii—P1—Ca1x | 80.46 (6) |
O3ii—Ca1—P1vi | 94.80 (4) | O2x—P1—Ca1x | 56.03 (7) |
O3iii—Ca1—P1vi | 94.80 (4) | O4ix—P1—Ca1x | 167.18 (7) |
Cl1—Ca1—P1vi | 152.02 (3) | Ca1—P1—Ca1x | 80.41 (2) |
Cl1i—Ca1—P1vi | 152.02 (3) | Ca2—P1—Ca1x | 140.817 (14) |
O2—Ca1—P1vi | 82.33 (4) | Ca2i—P1—Ca1x | 140.817 (14) |
P1—Ca1—P1vi | 92.76 (2) | Ca1ix—P1—Ca1x | 132.35 (2) |
Cl1iv—Ca1—P1vi | 140.15 (3) | P1xi—O2—Ca2viii | 133.51 (4) |
Cl1v—Ca1—P1vi | 140.15 (3) | P1xi—O2—Ca2xii | 133.51 (4) |
O2iii—Ca2—O2vii | 77.33 (5) | Ca2viii—O2—Ca2xii | 87.65 (6) |
O2iii—Ca2—O2viii | 77.33 (5) | P1xi—O2—Ca1 | 98.65 (8) |
O2vii—Ca2—O2viii | 77.33 (5) | Ca2viii—O2—Ca1 | 96.30 (5) |
O2iii—Ca2—O4ix | 126.37 (6) | Ca2xii—O2—Ca1 | 96.30 (5) |
O2vii—Ca2—O4ix | 89.80 (4) | P1xiii—O3—Ca1 | 139.18 (7) |
O2viii—Ca2—O4ix | 150.18 (6) | P1xiii—O3—Ca1xiii | 96.64 (6) |
O2iii—Ca2—O4 | 89.80 (4) | Ca1—O3—Ca1xiii | 118.93 (5) |
O2vii—Ca2—O4 | 150.18 (6) | P1xiii—O3—Ca2viii | 91.16 (6) |
O2viii—Ca2—O4 | 126.37 (6) | Ca1—O3—Ca2viii | 102.98 (5) |
O4ix—Ca2—O4 | 76.24 (5) | Ca1xiii—O3—Ca2viii | 96.65 (4) |
O2iii—Ca2—O4vi | 150.18 (6) | P1vi—O4—Ca1 | 122.61 (9) |
O2vii—Ca2—O4vi | 126.37 (6) | P1vi—O4—Ca2i | 105.29 (6) |
O2viii—Ca2—O4vi | 89.80 (4) | Ca1—O4—Ca2i | 114.57 (5) |
O4ix—Ca2—O4vi | 76.24 (5) | P1vi—O4—Ca2 | 105.29 (6) |
O4—Ca2—O4vi | 76.24 (5) | Ca1—O4—Ca2 | 114.57 (5) |
O2iii—Ca2—O3iii | 70.92 (5) | Ca2i—O4—Ca2 | 89.08 (6) |
O2vii—Ca2—O3iii | 81.98 (5) | Cl1iv—Cl1—Ca1x | 117.81 (3) |
O2viii—Ca2—O3iii | 145.15 (4) | Cl1iv—Cl1—Ca1 | 117.81 (3) |
O4ix—Ca2—O3iii | 55.70 (5) | Ca1x—Cl1—Ca1 | 99.99 (4) |
O4—Ca2—O3iii | 68.34 (5) | Cl1iv—Cl1—Ca1xi | 117.81 (3) |
O4vi—Ca2—O3iii | 125.01 (4) | Ca1x—Cl1—Ca1xi | 99.99 (4) |
O2iii—Ca2—O3viii | 81.98 (5) | Ca1—Cl1—Ca1xi | 99.99 (4) |
O2vii—Ca2—O3viii | 145.15 (4) | Cl1iv—Cl1—Ca1iv | 50.25 (3) |
O2viii—Ca2—O3viii | 70.92 (5) | Ca1x—Cl1—Ca1iv | 87.612 (11) |
O4ix—Ca2—O3viii | 125.01 (4) | Ca1—Cl1—Ca1iv | 168.07 (6) |
O4—Ca2—O3viii | 55.70 (5) | Ca1xi—Cl1—Ca1iv | 87.612 (11) |
O4vi—Ca2—O3viii | 68.34 (5) | Cl1iv—Cl1—Ca1xiv | 50.25 (2) |
O3iii—Ca2—O3viii | 117.154 (17) | Ca1x—Cl1—Ca1xiv | 87.612 (11) |
O2iii—Ca2—O3vii | 145.15 (4) | Ca1—Cl1—Ca1xiv | 87.612 (11) |
O2vii—Ca2—O3vii | 70.92 (5) | Ca1xi—Cl1—Ca1xiv | 168.07 (6) |
O2viii—Ca2—O3vii | 81.98 (5) | Ca1iv—Cl1—Ca1xiv | 83.50 (4) |
O4ix—Ca2—O3vii | 68.34 (5) | Cl1iv—Cl1—Ca1xv | 50.25 (3) |
O4—Ca2—O3vii | 125.01 (4) | Ca1x—Cl1—Ca1xv | 168.07 (6) |
O4vi—Ca2—O3vii | 55.70 (5) | Ca1—Cl1—Ca1xv | 87.612 (11) |
O3iii—Ca2—O3vii | 117.154 (17) | Ca1xi—Cl1—Ca1xv | 87.612 (11) |
O3viii—Ca2—O3vii | 117.154 (16) | Ca1iv—Cl1—Ca1xv | 83.50 (4) |
O2iii—Ca2—P1 | 99.35 (4) | Ca1xiv—Cl1—Ca1xv | 83.50 (4) |
O4—Ca1—P1—O3iii | 94.90 (7) | Cl1i—Ca1—O2—Ca2viii | 107.60 (5) |
O3—Ca1—P1—O3iii | 15.70 (6) | Cl1iv—Ca1—O2—Ca2viii | 176.09 (4) |
O3i—Ca1—P1—O3iii | 174.09 (10) | Cl1v—Ca1—O2—Ca2viii | 95.59 (4) |
O3ii—Ca1—P1—O3iii | −170.21 (14) | P1vi—Ca1—O2—Ca2viii | −44.16 (3) |
Cl1—Ca1—P1—O3iii | −113.04 (8) | O4—Ca1—O2—Ca2xii | 44.16 (3) |
Cl1i—Ca1—P1—O3iii | −57.16 (7) | O3—Ca1—O2—Ca2xii | 125.20 (6) |
Cl1iv—Ca1—P1—O3iii | −125.00 (7) | O3i—Ca1—O2—Ca2xii | −36.88 (4) |
Cl1v—Ca1—P1—O3iii | −45.21 (7) | O3ii—Ca1—O2—Ca2xii | −41.94 (11) |
P1vi—Ca1—P1—O3iii | 94.90 (7) | O3iii—Ca1—O2—Ca2xii | 130.26 (8) |
O4—Ca1—P1—O3ii | −94.90 (7) | Cl1—Ca1—O2—Ca2xii | −107.60 (5) |
O3—Ca1—P1—O3ii | −174.09 (10) | Cl1i—Ca1—O2—Ca2xii | −164.08 (5) |
O3i—Ca1—P1—O3ii | −15.70 (6) | Cl1iv—Ca1—O2—Ca2xii | −95.59 (4) |
O3iii—Ca1—P1—O3ii | 170.21 (14) | Cl1v—Ca1—O2—Ca2xii | −176.09 (4) |
Cl1—Ca1—P1—O3ii | 57.16 (7) | P1vi—Ca1—O2—Ca2xii | 44.16 (3) |
Cl1i—Ca1—P1—O3ii | 113.04 (8) | O4—Ca1—O3—P1xiii | −32.03 (14) |
Cl1iv—Ca1—P1—O3ii | 45.21 (7) | O3i—Ca1—O3—P1xiii | −115.69 (12) |
Cl1v—Ca1—P1—O3ii | 125.00 (7) | O3ii—Ca1—O3—P1xiii | 31.2 (2) |
P1vi—Ca1—P1—O3ii | −94.90 (7) | O3iii—Ca1—O3—P1xiii | 43.33 (16) |
O4—Ca1—P1—O2x | 180 | Cl1—Ca1—O3—P1xiii | 135.36 (11) |
O3—Ca1—P1—O2x | 100.81 (4) | Cl1i—Ca1—O3—P1xiii | 114.51 (14) |
O3i—Ca1—P1—O2x | −100.81 (4) | O2—Ca1—O3—P1xiii | −139.16 (15) |
O3ii—Ca1—P1—O2x | −85.10 (7) | P1—Ca1—O3—P1xiii | 35.66 (14) |
O3iii—Ca1—P1—O2x | 85.10 (7) | Cl1iv—Ca1—O3—P1xiii | 142.88 (10) |
Cl1—Ca1—P1—O2x | −27.94 (3) | Cl1v—Ca1—O3—P1xiii | 110.05 (14) |
Cl1i—Ca1—P1—O2x | 27.94 (3) | P1vi—Ca1—O3—P1xiii | −53.15 (13) |
Cl1iv—Ca1—P1—O2x | −39.90 (3) | O4—Ca1—O3—Ca1xiii | −179.41 (7) |
Cl1v—Ca1—P1—O2x | 39.90 (3) | O3i—Ca1—O3—Ca1xiii | 96.93 (10) |
P1vi—Ca1—P1—O2x | 180 | O3ii—Ca1—O3—Ca1xiii | −116.15 (4) |
O4—Ca1—P1—O4ix | 0 | O3iii—Ca1—O3—Ca1xiii | −104.04 (4) |
O3—Ca1—P1—O4ix | −79.19 (4) | Cl1—Ca1—O3—Ca1xiii | −12.02 (9) |
O3i—Ca1—P1—O4ix | 79.19 (4) | Cl1i—Ca1—O3—Ca1xiii | −32.87 (5) |
O3ii—Ca1—P1—O4ix | 94.90 (7) | O2—Ca1—O3—Ca1xiii | 73.47 (6) |
O3iii—Ca1—P1—O4ix | −94.90 (7) | P1—Ca1—O3—Ca1xiii | −111.71 (5) |
Cl1—Ca1—P1—O4ix | 152.06 (3) | Cl1iv—Ca1—O3—Ca1xiii | −4.50 (10) |
Cl1i—Ca1—P1—O4ix | −152.06 (3) | Cl1v—Ca1—O3—Ca1xiii | −37.32 (5) |
Cl1iv—Ca1—P1—O4ix | 140.10 (3) | P1vi—Ca1—O3—Ca1xiii | 159.48 (6) |
Cl1v—Ca1—P1—O4ix | −140.10 (3) | O4—Ca1—O3—Ca2viii | 75.34 (5) |
P1vi—Ca1—P1—O4ix | 0 | O3i—Ca1—O3—Ca2viii | −8.32 (11) |
O3—Ca1—P1—Ca2 | −46.21 (4) | O3ii—Ca1—O3—Ca2viii | 138.60 (8) |
O3i—Ca1—P1—Ca2 | 112.18 (4) | O3iii—Ca1—O3—Ca2viii | 150.70 (4) |
O3ii—Ca1—P1—Ca2 | 127.88 (7) | Cl1—Ca1—O3—Ca2viii | −117.27 (4) |
O3iii—Ca1—P1—Ca2 | −61.91 (7) | Cl1i—Ca1—O3—Ca2viii | −138.12 (4) |
Cl1—Ca1—P1—Ca2 | −174.95 (3) | O2—Ca1—O3—Ca2viii | −31.79 (4) |
Cl1i—Ca1—P1—Ca2 | −119.07 (3) | P1—Ca1—O3—Ca2viii | 143.04 (3) |
Cl1iv—Ca1—P1—Ca2 | 173.09 (3) | Cl1iv—Ca1—O3—Ca2viii | −109.75 (6) |
Cl1v—Ca1—P1—Ca2 | −107.12 (3) | Cl1v—Ca1—O3—Ca2viii | −142.58 (4) |
O3—Ca1—P1—Ca2i | −112.18 (4) | P1vi—Ca1—O3—Ca2viii | 54.22 (3) |
O3i—Ca1—P1—Ca2i | 46.21 (4) | O3—Ca1—O4—P1vi | −67.12 (4) |
O3ii—Ca1—P1—Ca2i | 61.91 (7) | O3i—Ca1—O4—P1vi | 67.12 (4) |
O3iii—Ca1—P1—Ca2i | −127.88 (7) | O3ii—Ca1—O4—P1vi | 149.77 (3) |
Cl1—Ca1—P1—Ca2i | 119.07 (3) | O3iii—Ca1—O4—P1vi | −149.77 (3) |
Cl1i—Ca1—P1—Ca2i | 174.95 (3) | Cl1—Ca1—O4—P1vi | 129.42 (6) |
Cl1iv—Ca1—P1—Ca2i | 107.12 (3) | Cl1i—Ca1—O4—P1vi | −129.42 (6) |
Cl1v—Ca1—P1—Ca2i | −173.09 (3) | O2—Ca1—O4—P1vi | 0 |
O4—Ca1—P1—Ca1ix | 0 | P1—Ca1—O4—P1vi | 180 |
O3—Ca1—P1—Ca1ix | −79.19 (4) | Cl1iv—Ca1—O4—P1vi | 117.54 (5) |
O3i—Ca1—P1—Ca1ix | 79.19 (4) | Cl1v—Ca1—O4—P1vi | −117.54 (5) |
O3ii—Ca1—P1—Ca1ix | 94.90 (7) | O3—Ca1—O4—Ca2i | 163.34 (6) |
O3iii—Ca1—P1—Ca1ix | −94.90 (7) | O3i—Ca1—O4—Ca2i | −62.41 (6) |
Cl1—Ca1—P1—Ca1ix | 152.06 (3) | O3ii—Ca1—O4—Ca2i | 20.24 (5) |
Cl1i—Ca1—P1—Ca1ix | −152.06 (3) | O3iii—Ca1—O4—Ca2i | 80.69 (6) |
Cl1iv—Ca1—P1—Ca1ix | 140.10 (3) | Cl1—Ca1—O4—Ca2i | −0.12 (10) |
Cl1v—Ca1—P1—Ca1ix | −140.10 (3) | Cl1i—Ca1—O4—Ca2i | 101.04 (5) |
P1vi—Ca1—P1—Ca1ix | 0 | O2—Ca1—O4—Ca2i | −129.54 (5) |
O4—Ca1—P1—Ca1x | 180 | P1—Ca1—O4—Ca2i | 50.46 (5) |
O3—Ca1—P1—Ca1x | 100.81 (4) | Cl1iv—Ca1—O4—Ca2i | −11.99 (9) |
O3i—Ca1—P1—Ca1x | −100.81 (4) | Cl1v—Ca1—O4—Ca2i | 112.92 (3) |
O3ii—Ca1—P1—Ca1x | −85.10 (7) | P1vi—Ca1—O4—Ca2i | −129.54 (5) |
O3iii—Ca1—P1—Ca1x | 85.10 (7) | O3—Ca1—O4—Ca2 | 62.41 (6) |
Cl1—Ca1—P1—Ca1x | −27.94 (3) | O3i—Ca1—O4—Ca2 | −163.34 (6) |
Cl1i—Ca1—P1—Ca1x | 27.94 (3) | O3ii—Ca1—O4—Ca2 | −80.69 (6) |
Cl1iv—Ca1—P1—Ca1x | −39.90 (3) | O3iii—Ca1—O4—Ca2 | −20.24 (5) |
Cl1v—Ca1—P1—Ca1x | 39.90 (3) | Cl1—Ca1—O4—Ca2 | −101.04 (5) |
P1vi—Ca1—P1—Ca1x | 180 | Cl1i—Ca1—O4—Ca2 | 0.12 (10) |
O2iii—Ca2—P1—O3iii | −1.17 (7) | O2—Ca1—O4—Ca2 | 129.54 (5) |
O2vii—Ca2—P1—O3iii | 75.74 (7) | P1—Ca1—O4—Ca2 | −50.46 (5) |
O2viii—Ca2—P1—O3iii | 73.98 (18) | Cl1iv—Ca1—O4—Ca2 | −112.92 (3) |
O4ix—Ca2—P1—O3iii | 168.09 (9) | Cl1v—Ca1—O4—Ca2 | 11.99 (9) |
O4—Ca2—P1—O3iii | −86.91 (7) | P1vi—Ca1—O4—Ca2 | 129.54 (5) |
O4vi—Ca2—P1—O3iii | −157.62 (7) | O2iii—Ca2—O4—P1vi | 87.25 (7) |
O3viii—Ca2—P1—O3iii | −87.58 (3) | O2vii—Ca2—O4—P1vi | 150.69 (8) |
O3vii—Ca2—P1—O3iii | 146.50 (7) | O2viii—Ca2—O4—P1vi | 13.21 (9) |
P1vi—Ca2—P1—O3iii | −90.39 (6) | O4ix—Ca2—O4—P1vi | −145.06 (7) |
P1ix—Ca2—P1—O3iii | 175.01 (6) | O4vi—Ca2—O4—P1vi | −66.14 (9) |
O2iii—Ca2—P1—O3ii | 97.54 (7) | O3iii—Ca2—O4—P1vi | 156.74 (7) |
O2vii—Ca2—P1—O3ii | 174.45 (8) | O3viii—Ca2—O4—P1vi | 6.83 (5) |
O2viii—Ca2—P1—O3ii | 172.69 (18) | O3vii—Ca2—O4—P1vi | −94.51 (6) |
O4ix—Ca2—P1—O3ii | −93.20 (9) | P1—Ca2—O4—P1vi | −172.49 (7) |
O4—Ca2—P1—O3ii | 11.80 (7) | P1ix—Ca2—O4—P1vi | −81.73 (5) |
O4vi—Ca2—P1—O3ii | −58.91 (7) | O2iii—Ca2—O4—Ca1 | −50.41 (7) |
O3iii—Ca2—P1—O3ii | 98.71 (11) | O2vii—Ca2—O4—Ca1 | 13.03 (12) |
O3viii—Ca2—P1—O3ii | 11.13 (9) | O2viii—Ca2—O4—Ca1 | −124.46 (7) |
O3vii—Ca2—P1—O3ii | −114.79 (7) | O4ix—Ca2—O4—Ca1 | 77.28 (9) |
P1vi—Ca2—P1—O3ii | 8.32 (6) | O4vi—Ca2—O4—Ca1 | 156.20 (7) |
P1ix—Ca2—P1—O3ii | −86.28 (6) | O3iii—Ca2—O4—Ca1 | 19.08 (5) |
O2iii—Ca2—P1—O2x | −93.43 (10) | O3viii—Ca2—O4—Ca1 | −130.83 (7) |
O2vii—Ca2—P1—O2x | −16.52 (12) | O3vii—Ca2—O4—Ca1 | 127.83 (5) |
O2viii—Ca2—P1—O2x | −18.29 (14) | P1—Ca2—O4—Ca1 | 49.85 (5) |
O4ix—Ca2—P1—O2x | 75.83 (10) | P1vi—Ca2—O4—Ca1 | −137.66 (9) |
O4—Ca2—P1—O2x | −179.18 (9) | P1ix—Ca2—O4—Ca1 | 140.61 (5) |
O4vi—Ca2—P1—O2x | 110.11 (9) | O2iii—Ca2—O4—Ca2i | −167.15 (6) |
O3iii—Ca2—P1—O2x | −92.26 (10) | O2vii—Ca2—O4—Ca2i | −103.70 (9) |
O3viii—Ca2—P1—O2x | −179.84 (9) | O2viii—Ca2—O4—Ca2i | 118.81 (5) |
O3vii—Ca2—P1—O2x | 54.24 (9) | O4ix—Ca2—O4—Ca2i | −39.460 (15) |
P1vi—Ca2—P1—O2x | 177.34 (8) | O4vi—Ca2—O4—Ca2i | 39.460 (15) |
P1ix—Ca2—P1—O2x | 82.75 (9) | O3iii—Ca2—O4—Ca2i | −97.66 (5) |
O2iii—Ca2—P1—O4ix | −169.26 (7) | O3viii—Ca2—O4—Ca2i | 112.43 (6) |
O2vii—Ca2—P1—O4ix | −92.35 (8) | O3vii—Ca2—O4—Ca2i | 11.09 (7) |
O2viii—Ca2—P1—O4ix | −94.11 (17) | P1—Ca2—O4—Ca2i | −66.89 (3) |
O4—Ca2—P1—O4ix | 105.00 (9) | P1vi—Ca2—O4—Ca2i | 105.60 (8) |
O4vi—Ca2—P1—O4ix | 34.29 (8) | P1ix—Ca2—O4—Ca2i | 23.88 (5) |
O3iii—Ca2—P1—O4ix | −168.09 (9) | O4—Ca1—Cl1—Cl1iv | −45.89 (7) |
O3viii—Ca2—P1—O4ix | 104.33 (7) | O3—Ca1—Cl1—Cl1iv | 155.27 (5) |
O3vii—Ca2—P1—O4ix | −21.59 (7) | O3i—Ca1—Cl1—Cl1iv | 19.86 (4) |
P1vi—Ca2—P1—O4ix | 101.52 (6) | O3ii—Ca1—Cl1—Cl1iv | −66.86 (3) |
P1ix—Ca2—P1—O4ix | 6.92 (6) | O3iii—Ca1—Cl1—Cl1iv | −119.65 (3) |
O2iii—Ca2—P1—Ca1 | 54.13 (4) | Cl1i—Ca1—Cl1—Cl1iv | 180.0000 (10) |
O2vii—Ca2—P1—Ca1 | 131.04 (4) | O2—Ca1—Cl1—Cl1iv | 84.909 (18) |
O2viii—Ca2—P1—Ca1 | 129.27 (17) | P1—Ca1—Cl1—Cl1iv | −92.760 (8) |
O4ix—Ca2—P1—Ca1 | −136.62 (6) | Cl1v—Ca1—Cl1—Cl1iv | 180.000 (2) |
O4—Ca2—P1—Ca1 | −31.62 (3) | P1vi—Ca1—Cl1—Cl1iv | −6.71 (5) |
O4vi—Ca2—P1—Ca1 | −102.33 (4) | O4—Ca1—Cl1—Ca1x | 83.06 (9) |
O3iii—Ca2—P1—Ca1 | 55.29 (6) | O3—Ca1—Cl1—Ca1x | −75.78 (5) |
O3viii—Ca2—P1—Ca1 | −32.28 (3) | O3i—Ca1—Cl1—Ca1x | 148.81 (5) |
O3vii—Ca2—P1—Ca1 | −158.20 (3) | O3ii—Ca1—Cl1—Ca1x | 62.09 (4) |
P1vi—Ca2—P1—Ca1 | −35.097 (12) | O3iii—Ca1—Cl1—Ca1x | 9.30 (4) |
P1ix—Ca2—P1—Ca1 | −129.693 (11) | Cl1i—Ca1—Cl1—Ca1x | −51.06 (3) |
O2iii—Ca2—P1—Ca2i | 136.52 (4) | O2—Ca1—Cl1—Ca1x | −146.15 (3) |
O2vii—Ca2—P1—Ca2i | −146.57 (4) | P1—Ca1—Cl1—Ca1x | 36.18 (3) |
O2viii—Ca2—P1—Ca2i | −148.33 (17) | Cl1iv—Ca1—Cl1—Ca1x | 128.94 (3) |
O4ix—Ca2—P1—Ca2i | −54.22 (6) | Cl1v—Ca1—Cl1—Ca1x | −51.06 (3) |
O4—Ca2—P1—Ca2i | 50.78 (3) | P1vi—Ca1—Cl1—Ca1x | 122.24 (6) |
O4vi—Ca2—P1—Ca2i | −19.93 (4) | O4—Ca1—Cl1—Ca1xi | −174.83 (6) |
O3iii—Ca2—P1—Ca2i | 137.69 (6) | O3—Ca1—Cl1—Ca1xi | 26.33 (6) |
O3viii—Ca2—P1—Ca2i | 50.11 (3) | O3i—Ca1—Cl1—Ca1xi | −109.08 (4) |
O3vii—Ca2—P1—Ca2i | −75.81 (3) | O3ii—Ca1—Cl1—Ca1xi | 164.20 (5) |
P1vi—Ca2—P1—Ca2i | 47.298 (8) | O3iii—Ca1—Cl1—Ca1xi | 111.41 (4) |
P1ix—Ca2—P1—Ca2i | −47.298 (8) | Cl1i—Ca1—Cl1—Ca1xi | 51.06 (3) |
O2iii—Ca2—P1—Ca1ix | −143.69 (4) | O2—Ca1—Cl1—Ca1xi | −44.04 (4) |
O2vii—Ca2—P1—Ca1ix | −66.78 (4) | P1—Ca1—Cl1—Ca1xi | 138.29 (3) |
O2viii—Ca2—P1—Ca1ix | −68.55 (17) | Cl1iv—Ca1—Cl1—Ca1xi | −128.94 (3) |
O4ix—Ca2—P1—Ca1ix | 25.56 (6) | Cl1v—Ca1—Cl1—Ca1xi | 51.06 (3) |
O4—Ca2—P1—Ca1ix | 130.56 (3) | P1vi—Ca1—Cl1—Ca1xi | −135.65 (5) |
O4vi—Ca2—P1—Ca1ix | 59.85 (4) | O4—Ca1—Cl1—Ca1iv | −45.89 (7) |
O3iii—Ca2—P1—Ca1ix | −142.53 (6) | O3—Ca1—Cl1—Ca1iv | 155.27 (5) |
O3viii—Ca2—P1—Ca1ix | 129.90 (3) | O3i—Ca1—Cl1—Ca1iv | 19.86 (4) |
O3vii—Ca2—P1—Ca1ix | 3.98 (3) | O3ii—Ca1—Cl1—Ca1iv | −66.86 (3) |
P1vi—Ca2—P1—Ca1ix | 127.080 (12) | O3iii—Ca1—Cl1—Ca1iv | −119.65 (3) |
P1ix—Ca2—P1—Ca1ix | 32.485 (11) | Cl1i—Ca1—Cl1—Ca1iv | 180.0000 (10) |
O2iii—Ca2—P1—Ca1x | −4.05 (5) | O2—Ca1—Cl1—Ca1iv | 84.909 (18) |
O2vii—Ca2—P1—Ca1x | 72.86 (5) | P1—Ca1—Cl1—Ca1iv | −92.760 (8) |
O2viii—Ca2—P1—Ca1x | 71.09 (17) | Cl1iv—Ca1—Cl1—Ca1iv | 0 |
O4ix—Ca2—P1—Ca1x | 165.21 (7) | Cl1v—Ca1—Cl1—Ca1iv | 180.0000 (10) |
O4—Ca2—P1—Ca1x | −89.80 (4) | P1vi—Ca1—Cl1—Ca1iv | −6.71 (5) |
O4vi—Ca2—P1—Ca1x | −160.51 (5) | O4—Ca1—Cl1—Ca1xiv | −4.09 (8) |
O3iii—Ca2—P1—Ca1x | −2.88 (6) | O3—Ca1—Cl1—Ca1xiv | −162.93 (5) |
O3viii—Ca2—P1—Ca1x | −90.46 (4) | O3i—Ca1—Cl1—Ca1xiv | 61.66 (4) |
O3vii—Ca2—P1—Ca1x | 143.62 (4) | O3ii—Ca1—Cl1—Ca1xiv | −25.06 (3) |
P1vi—Ca2—P1—Ca1x | −93.28 (4) | O3iii—Ca1—Cl1—Ca1xiv | −77.85 (4) |
P1ix—Ca2—P1—Ca1x | 172.13 (3) | Cl1i—Ca1—Cl1—Ca1xiv | −138.207 (19) |
O4—Ca1—O2—P1xi | 180 | O2—Ca1—Cl1—Ca1xiv | 126.70 (2) |
O3—Ca1—O2—P1xi | −98.96 (4) | P1—Ca1—Cl1—Ca1xiv | −50.967 (17) |
O3i—Ca1—O2—P1xi | 98.96 (4) | Cl1iv—Ca1—Cl1—Ca1xiv | 41.79 (2) |
O3ii—Ca1—O2—P1xi | 93.90 (9) | Cl1v—Ca1—Cl1—Ca1xiv | −138.207 (19) |
O3iii—Ca1—O2—P1xi | −93.90 (9) | P1vi—Ca1—Cl1—Ca1xiv | 35.09 (5) |
Cl1—Ca1—O2—P1xi | 28.24 (3) | O4—Ca1—Cl1—Ca1xv | −87.68 (6) |
Cl1i—Ca1—O2—P1xi | −28.24 (3) | O3—Ca1—Cl1—Ca1xv | 113.48 (5) |
Cl1iv—Ca1—O2—P1xi | 40.25 (3) | O3i—Ca1—Cl1—Ca1xv | −21.93 (4) |
Cl1v—Ca1—O2—P1xi | −40.25 (3) | O3ii—Ca1—Cl1—Ca1xv | −108.65 (4) |
P1vi—Ca1—O2—P1xi | 180 | O3iii—Ca1—Cl1—Ca1xv | −161.44 (3) |
O4—Ca1—O2—Ca2viii | −44.16 (3) | Cl1i—Ca1—Cl1—Ca1xv | 138.207 (19) |
O3—Ca1—O2—Ca2viii | 36.88 (4) | O2—Ca1—Cl1—Ca1xv | 43.12 (3) |
O3i—Ca1—O2—Ca2viii | −125.20 (6) | P1—Ca1—Cl1—Ca1xv | −134.55 (2) |
O3ii—Ca1—O2—Ca2viii | −130.26 (8) | Cl1iv—Ca1—Cl1—Ca1xv | −41.79 (2) |
O3iii—Ca1—O2—Ca2viii | 41.94 (11) | Cl1v—Ca1—Cl1—Ca1xv | 138.207 (19) |
Cl1—Ca1—O2—Ca2viii | 164.08 (5) | P1vi—Ca1—Cl1—Ca1xv | −48.50 (5) |
Symmetry codes: (i) x, y, −z+1/2; (ii) x−y+1, x+1, z+1/2; (iii) x−y+1, x+1, −z; (iv) −x, −y+2, −z+1; (v) −x, −y+2, z−1/2; (vi) −y+1, x−y+1, z; (vii) y, −x+y, −z; (viii) −x, −y+1, −z; (ix) −x+y, −x+1, z; (x) −y+1, x−y+2, z; (xi) −x+y−1, −x+1, z; (xii) −x, −y+1, z+1/2; (xiii) y−1, −x+y, −z; (xiv) x−y+1, x+1, −z+1; (xv) y−1, −x+y, −z+1. |
3(O4P)·Cl·5(Ca) | Dx = 3.176 Mg m−3 |
Mr = 520.76 | Mo Kα radiation, λ = 0.7107 Å |
Trigonal, P63/m | Cell parameters from 1653 reflections |
Hall symbol: -P 6c | θ = 11.5–51.6° |
a = 9.6430 (2) Å | µ = 3.21 mm−1 |
c = 6.7620 (1) Å | T = 293 K |
V = 544.54 (2) Å3 | Prism, colourless |
Z = 2 | 0.25 × 0.12 × 0.05 mm |
F(000) = 516 |
BRUKER APPEX-II CCD diffractometer | 403 independent reflections |
Radiation source: fine-focus sealed tube | 398 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.015 |
ω and phi scans | θmax = 26.4°, θmin = 2.4° |
Absorption correction: multi-scan BRUKER SADABS | h = −12→0 |
Tmin = 0.852, Tmax = 1 | k = 0→12 |
6423 measured reflections | l = 0→8 |
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.017 | w = 1/[σ2(Fo2) + (0.0183P)2 + 0.6752P] where P = (Fo2 + 2Fc2)/3 |
wR(F2) = 0.045 | (Δ/σ)max < 0.001 |
S = 1.18 | Δρmax = 0.34 e Å−3 |
403 reflections | Δρmin = −0.35 e Å−3 |
41 parameters | Extinction correction: SHELXL, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
0 restraints | Extinction coefficient: 0.042 (3) |
3(O4P)·Cl·5(Ca) | Z = 2 |
Mr = 520.76 | Mo Kα radiation |
Trigonal, P63/m | µ = 3.21 mm−1 |
a = 9.6430 (2) Å | T = 293 K |
c = 6.7620 (1) Å | 0.25 × 0.12 × 0.05 mm |
V = 544.54 (2) Å3 |
BRUKER APPEX-II CCD diffractometer | 403 independent reflections |
Absorption correction: multi-scan BRUKER SADABS | 398 reflections with I > 2σ(I) |
Tmin = 0.852, Tmax = 1 | Rint = 0.015 |
6423 measured reflections |
R[F2 > 2σ(F2)] = 0.017 | 41 parameters |
wR(F2) = 0.045 | 0 restraints |
S = 1.18 | Δρmax = 0.34 e Å−3 |
403 reflections | Δρmin = −0.35 e Å−3 |
Geometry. All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell s.u.'s are taken into account individually in the estimation of s.u.'s in distances, angles and torsion angles; correlations between s.u.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > 2σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Ca1 | 0.00438 (6) | 0.74425 (6) | 0.25 | 0.0104 (2) | |
Ca2 | 0.3333 | 0.6667 | −0.00344 (9) | 0.0106 (2) | |
P1 | 0.37490 (8) | 0.96744 (7) | 0.25 | 0.0069 (2) | |
O2 | −0.3437 (2) | 0.5079 (2) | 0.25 | 0.0138 (4) | |
O3 | −0.08666 (16) | 0.64657 (18) | −0.0673 (2) | 0.0183 (4) | |
O4 | 0.1272 (2) | 0.5923 (2) | 0.25 | 0.0136 (4) | |
Cl1 | 0 | 1 | 0.4437 (3) | 0.0267 (6) | 0.5 |
U11 | U22 | U33 | U12 | U13 | U23 | |
Ca1 | 0.0123 (3) | 0.0123 (3) | 0.0080 (3) | 0.0073 (2) | 0 | 0 |
Ca2 | 0.0128 (3) | 0.0128 (3) | 0.0061 (3) | 0.00640 (13) | 0 | 0 |
P1 | 0.0065 (3) | 0.0063 (3) | 0.0071 (3) | 0.0027 (3) | 0 | 0 |
O2 | 0.0201 (10) | 0.0155 (10) | 0.0122 (10) | 0.0137 (8) | 0 | 0 |
O3 | 0.0147 (6) | 0.0286 (8) | 0.0153 (8) | 0.0137 (6) | −0.0042 (6) | −0.0120 (6) |
O4 | 0.0115 (9) | 0.0081 (9) | 0.0212 (11) | 0.0049 (7) | 0 | 0 |
Cl1 | 0.0154 (4) | 0.0154 (4) | 0.0491 (18) | 0.0077 (2) | 0 | 0 |
Ca1—O4 | 2.2995 (19) | Ca2—P1vi | 3.2167 (6) |
Ca1—O3 | 2.3309 (14) | Ca2—P1ix | 3.2167 (6) |
Ca1—O3i | 2.3309 (14) | P1—O3iii | 1.5305 (14) |
Ca1—O3ii | 2.5420 (15) | P1—O3ii | 1.5305 (14) |
Ca1—O3iii | 2.5420 (15) | P1—O2x | 1.5322 (19) |
Ca1—Cl1 | 2.8113 (11) | P1—O4ix | 1.5436 (19) |
Ca1—Cl1i | 2.8113 (11) | P1—Ca2i | 3.2167 (6) |
Ca1—O2 | 2.969 (2) | P1—Ca1ix | 3.3917 (8) |
Ca1—P1 | 3.1158 (8) | O2—P1xi | 1.5322 (19) |
Ca1—Cl1iv | 3.2370 (13) | O2—Ca2viii | 2.4071 (14) |
Ca1—Cl1v | 3.2370 (13) | O2—Ca2xii | 2.4071 (14) |
Ca1—P1vi | 3.3917 (8) | O3—P1xiii | 1.5305 (14) |
Ca2—O2iii | 2.4071 (14) | O3—Ca1xiii | 2.5420 (15) |
Ca2—O2vii | 2.4071 (14) | O3—Ca2viii | 2.7974 (15) |
Ca2—O2viii | 2.4071 (14) | O4—P1vi | 1.5436 (19) |
Ca2—O4ix | 2.4445 (14) | O4—Ca2i | 2.4445 (14) |
Ca2—O4 | 2.4445 (14) | Cl1—Cl1iv | 0.762 (4) |
Ca2—O4vi | 2.4445 (14) | Cl1—Ca1x | 2.8113 (11) |
Ca2—O3iii | 2.7974 (15) | Cl1—Ca1xi | 2.8113 (11) |
Ca2—O3viii | 2.7974 (15) | Cl1—Ca1iv | 3.2370 (13) |
Ca2—O3vii | 2.7974 (15) | Cl1—Ca1xiv | 3.2370 (13) |
Ca2—P1 | 3.2167 (6) | Cl1—Ca1xv | 3.2370 (13) |
O4—Ca1—O3 | 87.27 (4) | O2vii—Ca2—P1 | 88.57 (4) |
O4—Ca1—O3i | 87.27 (4) | O2viii—Ca2—P1 | 165.87 (4) |
O3—Ca1—O3i | 133.95 (8) | O4ix—Ca2—P1 | 27.57 (4) |
O4—Ca1—O3ii | 75.17 (5) | O4—Ca2—P1 | 66.90 (4) |
O3—Ca1—O3ii | 139.43 (6) | O4vi—Ca2—P1 | 99.11 (4) |
O3i—Ca1—O3ii | 82.23 (3) | O3iii—Ca2—P1 | 28.40 (3) |
O4—Ca1—O3iii | 75.17 (5) | O3viii—Ca2—P1 | 122.54 (3) |
O3—Ca1—O3iii | 82.23 (3) | O3vii—Ca2—P1 | 93.93 (3) |
O3i—Ca1—O3iii | 139.43 (6) | O2iii—Ca2—P1vi | 88.57 (4) |
O3ii—Ca1—O3iii | 58.17 (6) | O2vii—Ca2—P1vi | 165.87 (4) |
O4—Ca1—Cl1 | 142.90 (4) | O2viii—Ca2—P1vi | 99.34 (4) |
O3—Ca1—Cl1 | 127.98 (5) | O4ix—Ca2—P1vi | 99.11 (4) |
O3i—Ca1—Cl1 | 75.99 (5) | O4—Ca2—P1vi | 27.57 (4) |
O3ii—Ca1—Cl1 | 69.97 (4) | O4vi—Ca2—P1vi | 66.90 (4) |
O3iii—Ca1—Cl1 | 96.34 (4) | O3iii—Ca2—P1vi | 93.93 (3) |
O4—Ca1—Cl1i | 142.90 (4) | O3viii—Ca2—P1vi | 28.40 (3) |
O3—Ca1—Cl1i | 75.99 (5) | O3vii—Ca2—P1vi | 122.54 (3) |
O3i—Ca1—Cl1i | 127.98 (5) | P1—Ca2—P1vi | 94.258 (15) |
O3ii—Ca1—Cl1i | 96.34 (4) | O2iii—Ca2—P1ix | 165.87 (4) |
O3iii—Ca1—Cl1i | 69.97 (4) | O2vii—Ca2—P1ix | 99.34 (4) |
Cl1—Ca1—Cl1i | 55.53 (7) | O2viii—Ca2—P1ix | 88.57 (4) |
O4—Ca1—O2 | 104.84 (6) | O4ix—Ca2—P1ix | 66.90 (4) |
O3—Ca1—O2 | 68.71 (4) | O4—Ca2—P1ix | 99.11 (4) |
O3i—Ca1—O2 | 68.71 (4) | O4vi—Ca2—P1ix | 27.57 (4) |
O3ii—Ca1—O2 | 150.84 (3) | O3iii—Ca2—P1ix | 122.54 (3) |
O3iii—Ca1—O2 | 150.84 (3) | O3viii—Ca2—P1ix | 93.93 (3) |
Cl1—Ca1—O2 | 99.56 (3) | O3vii—Ca2—P1ix | 28.40 (3) |
Cl1i—Ca1—O2 | 99.56 (3) | P1—Ca2—P1ix | 94.258 (15) |
O4—Ca1—P1 | 70.24 (5) | P1vi—Ca2—P1ix | 94.258 (15) |
O3—Ca1—P1 | 110.44 (4) | O3iii—P1—O3ii | 107.68 (12) |
O3i—Ca1—P1 | 110.44 (4) | O3iii—P1—O2x | 112.14 (7) |
O3ii—Ca1—P1 | 29.20 (3) | O3ii—P1—O2x | 112.14 (7) |
O3iii—Ca1—P1 | 29.20 (3) | O3iii—P1—O4ix | 106.71 (7) |
Cl1—Ca1—P1 | 84.781 (16) | O3ii—P1—O4ix | 106.71 (7) |
Cl1i—Ca1—P1 | 84.781 (16) | O2x—P1—O4ix | 111.13 (11) |
O2—Ca1—P1 | 175.08 (4) | O3iii—P1—Ca1 | 54.13 (6) |
O4—Ca1—Cl1iv | 133.84 (3) | O3ii—P1—Ca1 | 54.13 (6) |
O3—Ca1—Cl1iv | 138.68 (5) | O2x—P1—Ca1 | 136.43 (8) |
O3i—Ca1—Cl1iv | 64.74 (5) | O4ix—P1—Ca1 | 112.44 (7) |
O3ii—Ca1—Cl1iv | 65.68 (3) | O3iii—P1—Ca2 | 60.39 (6) |
O3iii—Ca1—Cl1iv | 102.14 (4) | O3ii—P1—Ca2 | 111.49 (6) |
Cl1—Ca1—Cl1iv | 12.02 (6) | O2x—P1—Ca2 | 135.63 (5) |
Cl1i—Ca1—Cl1iv | 67.549 (14) | O4ix—P1—Ca2 | 47.14 (5) |
O2—Ca1—Cl1iv | 98.30 (3) | Ca1—P1—Ca2 | 78.129 (15) |
P1—Ca1—Cl1iv | 85.469 (14) | O3iii—P1—Ca2i | 111.49 (6) |
O4—Ca1—Cl1v | 133.84 (3) | O3ii—P1—Ca2i | 60.39 (6) |
O3—Ca1—Cl1v | 64.74 (5) | O2x—P1—Ca2i | 135.63 (5) |
O3i—Ca1—Cl1v | 138.68 (5) | O4ix—P1—Ca2i | 47.14 (5) |
O3ii—Ca1—Cl1v | 102.14 (4) | Ca1—P1—Ca2i | 78.129 (15) |
O3iii—Ca1—Cl1v | 65.68 (3) | Ca2—P1—Ca2i | 64.38 (2) |
Cl1—Ca1—Cl1v | 67.549 (14) | O3iii—P1—Ca1ix | 122.01 (6) |
Cl1i—Ca1—Cl1v | 12.02 (6) | O3ii—P1—Ca1ix | 122.01 (6) |
O2—Ca1—Cl1v | 98.30 (3) | O2x—P1—Ca1ix | 76.34 (8) |
P1—Ca1—Cl1v | 85.469 (14) | Ca1—P1—Ca1ix | 147.24 (2) |
Cl1iv—Ca1—Cl1v | 79.56 (6) | Ca2—P1—Ca1ix | 74.260 (14) |
O4—Ca1—P1vi | 22.52 (5) | Ca2i—P1—Ca1ix | 74.260 (14) |
O3—Ca1—P1vi | 78.89 (4) | O3iii—P1—Ca1x | 80.47 (6) |
O3i—Ca1—P1vi | 78.89 (4) | O3ii—P1—Ca1x | 80.47 (6) |
O3ii—Ca1—P1vi | 94.80 (4) | O2x—P1—Ca1x | 56.01 (8) |
O3iii—Ca1—P1vi | 94.80 (4) | O4ix—P1—Ca1x | 167.14 (8) |
Cl1—Ca1—P1vi | 152.07 (4) | Ca1—P1—Ca1x | 80.42 (2) |
Cl1i—Ca1—P1vi | 152.07 (4) | Ca2—P1—Ca1x | 140.821 (15) |
O2—Ca1—P1vi | 82.31 (4) | Ca2i—P1—Ca1x | 140.821 (15) |
P1—Ca1—P1vi | 92.76 (2) | Ca1ix—P1—Ca1x | 132.35 (2) |
Cl1iv—Ca1—P1vi | 140.11 (3) | P1xi—O2—Ca2viii | 133.48 (5) |
Cl1v—Ca1—P1vi | 140.11 (3) | P1xi—O2—Ca2xii | 133.48 (5) |
O2iii—Ca2—O2vii | 77.31 (5) | Ca2viii—O2—Ca2xii | 87.68 (6) |
O2iii—Ca2—O2viii | 77.31 (5) | P1xi—O2—Ca1 | 98.65 (9) |
O2vii—Ca2—O2viii | 77.31 (5) | Ca2viii—O2—Ca1 | 96.33 (6) |
O2iii—Ca2—O4ix | 126.33 (6) | Ca2xii—O2—Ca1 | 96.33 (6) |
O2vii—Ca2—O4ix | 89.80 (4) | P1xiii—O3—Ca1 | 139.20 (8) |
O2viii—Ca2—O4ix | 150.21 (6) | P1xiii—O3—Ca1xiii | 96.67 (7) |
O2iii—Ca2—O4 | 89.80 (4) | Ca1—O3—Ca1xiii | 118.88 (6) |
O2vii—Ca2—O4 | 150.21 (6) | P1xiii—O3—Ca2viii | 91.20 (7) |
O2viii—Ca2—O4 | 126.33 (6) | Ca1—O3—Ca2viii | 102.95 (6) |
O4ix—Ca2—O4 | 76.28 (5) | Ca1xiii—O3—Ca2viii | 96.64 (5) |
O2iii—Ca2—O4vi | 150.21 (6) | P1vi—O4—Ca1 | 122.69 (10) |
O2vii—Ca2—O4vi | 126.33 (6) | P1vi—O4—Ca2i | 105.28 (7) |
O2viii—Ca2—O4vi | 89.80 (4) | Ca1—O4—Ca2i | 114.54 (6) |
O4ix—Ca2—O4vi | 76.28 (5) | P1vi—O4—Ca2 | 105.28 (7) |
O4—Ca2—O4vi | 76.28 (5) | Ca1—O4—Ca2 | 114.54 (6) |
O2iii—Ca2—O3iii | 70.94 (5) | Ca2i—O4—Ca2 | 89.02 (6) |
O2vii—Ca2—O3iii | 82.01 (5) | Cl1iv—Cl1—Ca1x | 117.77 (4) |
O2viii—Ca2—O3iii | 145.16 (5) | Cl1iv—Cl1—Ca1 | 117.77 (4) |
O4ix—Ca2—O3iii | 55.65 (5) | Ca1x—Cl1—Ca1 | 100.05 (5) |
O4—Ca2—O3iii | 68.36 (5) | Cl1iv—Cl1—Ca1xi | 117.77 (4) |
O4vi—Ca2—O3iii | 125.01 (5) | Ca1x—Cl1—Ca1xi | 100.05 (5) |
O2iii—Ca2—O3viii | 82.01 (5) | Ca1—Cl1—Ca1xi | 100.05 (5) |
O2vii—Ca2—O3viii | 145.16 (5) | Cl1iv—Cl1—Ca1iv | 50.22 (3) |
O2viii—Ca2—O3viii | 70.94 (5) | Ca1x—Cl1—Ca1iv | 87.599 (12) |
O4ix—Ca2—O3viii | 125.01 (5) | Ca1—Cl1—Ca1iv | 167.98 (6) |
O4—Ca2—O3viii | 55.65 (5) | Ca1xi—Cl1—Ca1iv | 87.599 (12) |
O4vi—Ca2—O3viii | 68.36 (5) | Cl1iv—Cl1—Ca1xiv | 50.22 (3) |
O3iii—Ca2—O3viii | 117.142 (18) | Ca1x—Cl1—Ca1xiv | 87.599 (12) |
O2iii—Ca2—O3vii | 145.16 (5) | Ca1—Cl1—Ca1xiv | 87.599 (12) |
O2vii—Ca2—O3vii | 70.94 (5) | Ca1xi—Cl1—Ca1xiv | 167.98 (6) |
O2viii—Ca2—O3vii | 82.01 (5) | Ca1iv—Cl1—Ca1xiv | 83.45 (4) |
O4ix—Ca2—O3vii | 68.36 (5) | Cl1iv—Cl1—Ca1xv | 50.22 (3) |
O4—Ca2—O3vii | 125.01 (5) | Ca1x—Cl1—Ca1xv | 167.98 (6) |
O4vi—Ca2—O3vii | 55.65 (5) | Ca1—Cl1—Ca1xv | 87.599 (12) |
O3iii—Ca2—O3vii | 117.142 (18) | Ca1xi—Cl1—Ca1xv | 87.599 (12) |
O3viii—Ca2—O3vii | 117.142 (18) | Ca1iv—Cl1—Ca1xv | 83.45 (4) |
O2iii—Ca2—P1 | 99.34 (4) | Ca1xiv—Cl1—Ca1xv | 83.45 (4) |
O4—Ca1—P1—O3iii | 94.89 (7) | Cl1—Ca1—O2—Ca2viii | 164.01 (5) |
O3—Ca1—P1—O3iii | 15.71 (6) | Cl1i—Ca1—O2—Ca2viii | 107.63 (5) |
O3i—Ca1—P1—O3iii | 174.06 (10) | Cl1iv—Ca1—O2—Ca2viii | 176.11 (4) |
O3ii—Ca1—P1—O3iii | −170.23 (14) | Cl1v—Ca1—O2—Ca2viii | 95.53 (5) |
Cl1—Ca1—P1—O3iii | −113.01 (8) | O4—Ca1—O2—Ca2xii | 44.18 (3) |
Cl1i—Ca1—P1—O3iii | −57.22 (8) | O3—Ca1—O2—Ca2xii | 125.20 (6) |
Cl1iv—Ca1—P1—O3iii | −125.05 (8) | O3i—Ca1—O2—Ca2xii | −36.85 (4) |
Cl1v—Ca1—P1—O3iii | −45.18 (8) | O3ii—Ca1—O2—Ca2xii | −41.88 (12) |
P1vi—Ca1—P1—O3iii | 94.89 (7) | O3iii—Ca1—O2—Ca2xii | 130.24 (8) |
O4—Ca1—P1—O3ii | −94.89 (7) | Cl1—Ca1—O2—Ca2xii | −107.63 (5) |
O3—Ca1—P1—O3ii | −174.06 (10) | Cl1i—Ca1—O2—Ca2xii | −164.01 (5) |
O3i—Ca1—P1—O3ii | −15.71 (6) | Cl1iv—Ca1—O2—Ca2xii | −95.53 (5) |
O3iii—Ca1—P1—O3ii | 170.23 (14) | Cl1v—Ca1—O2—Ca2xii | −176.11 (4) |
Cl1—Ca1—P1—O3ii | 57.22 (8) | P1vi—Ca1—O2—Ca2xii | 44.18 (3) |
Cl1i—Ca1—P1—O3ii | 113.01 (8) | O4—Ca1—O3—P1xiii | −32.10 (15) |
Cl1iv—Ca1—P1—O3ii | 45.18 (8) | O3i—Ca1—O3—P1xiii | −115.67 (13) |
Cl1v—Ca1—P1—O3ii | 125.05 (8) | O3ii—Ca1—O3—P1xiii | 31.2 (2) |
P1vi—Ca1—P1—O3ii | −94.89 (7) | O3iii—Ca1—O3—P1xiii | 43.30 (17) |
O4—Ca1—P1—O2x | 180 | Cl1—Ca1—O3—P1xiii | 135.30 (12) |
O3—Ca1—P1—O2x | 100.82 (4) | Cl1i—Ca1—O3—P1xiii | 114.50 (15) |
O3i—Ca1—P1—O2x | −100.82 (4) | O2—Ca1—O3—P1xiii | −139.18 (16) |
O3ii—Ca1—P1—O2x | −85.11 (7) | P1—Ca1—O3—P1xiii | 35.64 (15) |
O3iii—Ca1—P1—O2x | 85.11 (7) | Cl1iv—Ca1—O3—P1xiii | 142.87 (11) |
Cl1—Ca1—P1—O2x | −27.89 (4) | Cl1v—Ca1—O3—P1xiii | 110.02 (15) |
Cl1i—Ca1—P1—O2x | 27.89 (4) | P1vi—Ca1—O3—P1xiii | −53.18 (14) |
Cl1iv—Ca1—P1—O2x | −39.93 (3) | O4—Ca1—O3—Ca1xiii | −179.46 (8) |
Cl1v—Ca1—P1—O2x | 39.93 (3) | O3i—Ca1—O3—Ca1xiii | 96.97 (11) |
P1vi—Ca1—P1—O2x | 180 | O3ii—Ca1—O3—Ca1xiii | −116.18 (5) |
O4—Ca1—P1—O4ix | 0 | O3iii—Ca1—O3—Ca1xiii | −104.07 (4) |
O3—Ca1—P1—O4ix | −79.18 (4) | Cl1—Ca1—O3—Ca1xiii | −12.06 (10) |
O3i—Ca1—P1—O4ix | 79.18 (4) | Cl1i—Ca1—O3—Ca1xiii | −32.86 (6) |
O3ii—Ca1—P1—O4ix | 94.89 (7) | O2—Ca1—O3—Ca1xiii | 73.46 (7) |
O3iii—Ca1—P1—O4ix | −94.89 (7) | P1—Ca1—O3—Ca1xiii | −111.73 (6) |
Cl1—Ca1—P1—O4ix | 152.11 (4) | Cl1iv—Ca1—O3—Ca1xiii | −4.49 (11) |
Cl1i—Ca1—P1—O4ix | −152.11 (4) | Cl1v—Ca1—O3—Ca1xiii | −37.34 (5) |
Cl1iv—Ca1—P1—O4ix | 140.07 (3) | P1vi—Ca1—O3—Ca1xiii | 159.46 (7) |
Cl1v—Ca1—P1—O4ix | −140.07 (3) | O4—Ca1—O3—Ca2viii | 75.32 (5) |
P1vi—Ca1—P1—O4ix | 0 | O3i—Ca1—O3—Ca2viii | −8.24 (12) |
O4—Ca1—P1—Ca2 | 32.984 (11) | O3ii—Ca1—O3—Ca2viii | 138.61 (9) |
O3—Ca1—P1—Ca2 | −46.19 (4) | O3iii—Ca1—O3—Ca2viii | 150.72 (5) |
O3i—Ca1—P1—Ca2 | 112.16 (4) | Cl1—Ca1—O3—Ca2viii | −117.28 (5) |
O3ii—Ca1—P1—Ca2 | 127.87 (7) | Cl1i—Ca1—O3—Ca2viii | −138.07 (4) |
O3iii—Ca1—P1—Ca2 | −61.90 (7) | O2—Ca1—O3—Ca2viii | −31.75 (5) |
Cl1—Ca1—P1—Ca2 | −174.91 (4) | P1—Ca1—O3—Ca2viii | 143.06 (3) |
Cl1i—Ca1—P1—Ca2 | −119.12 (4) | Cl1iv—Ca1—O3—Ca2viii | −109.71 (6) |
Cl1iv—Ca1—P1—Ca2 | 173.05 (3) | Cl1v—Ca1—O3—Ca2viii | −142.55 (5) |
Cl1v—Ca1—P1—Ca2 | −107.08 (3) | P1vi—Ca1—O3—Ca2viii | 54.25 (3) |
P1vi—Ca1—P1—Ca2 | 32.984 (11) | O3—Ca1—O4—P1vi | −67.13 (4) |
O4—Ca1—P1—Ca2i | −32.984 (11) | O3i—Ca1—O4—P1vi | 67.13 (4) |
O3—Ca1—P1—Ca2i | −112.16 (4) | O3ii—Ca1—O4—P1vi | 149.81 (3) |
O3i—Ca1—P1—Ca2i | 46.19 (4) | O3iii—Ca1—O4—P1vi | −149.81 (3) |
O3ii—Ca1—P1—Ca2i | 61.90 (7) | Cl1—Ca1—O4—P1vi | 129.43 (7) |
O3iii—Ca1—P1—Ca2i | −127.87 (7) | Cl1i—Ca1—O4—P1vi | −129.43 (7) |
Cl1—Ca1—P1—Ca2i | 119.12 (4) | O2—Ca1—O4—P1vi | 0 |
Cl1i—Ca1—P1—Ca2i | 174.91 (4) | P1—Ca1—O4—P1vi | 180 |
Cl1iv—Ca1—P1—Ca2i | 107.08 (3) | Cl1iv—Ca1—O4—P1vi | 117.48 (5) |
Cl1v—Ca1—P1—Ca2i | −173.05 (3) | Cl1v—Ca1—O4—P1vi | −117.47 (5) |
P1vi—Ca1—P1—Ca2i | −32.984 (11) | O3—Ca1—O4—Ca2i | 163.28 (7) |
O4—Ca1—P1—Ca1ix | 0 | O3i—Ca1—O4—Ca2i | −62.46 (6) |
O3—Ca1—P1—Ca1ix | −79.18 (4) | O3ii—Ca1—O4—Ca2i | 20.22 (6) |
O3i—Ca1—P1—Ca1ix | 79.18 (4) | O3iii—Ca1—O4—Ca2i | 80.60 (7) |
O3ii—Ca1—P1—Ca1ix | 94.89 (7) | Cl1—Ca1—O4—Ca2i | −0.15 (11) |
O3iii—Ca1—P1—Ca1ix | −94.89 (7) | Cl1i—Ca1—O4—Ca2i | 100.98 (5) |
Cl1—Ca1—P1—Ca1ix | 152.11 (4) | O2—Ca1—O4—Ca2i | −129.59 (5) |
Cl1i—Ca1—P1—Ca1ix | −152.11 (4) | P1—Ca1—O4—Ca2i | 50.41 (5) |
Cl1iv—Ca1—P1—Ca1ix | 140.07 (3) | Cl1iv—Ca1—O4—Ca2i | −12.11 (10) |
Cl1v—Ca1—P1—Ca1ix | −140.07 (3) | Cl1v—Ca1—O4—Ca2i | 112.94 (3) |
P1vi—Ca1—P1—Ca1ix | 0 | P1vi—Ca1—O4—Ca2i | −129.59 (5) |
O4—Ca1—P1—Ca1x | 180 | O3—Ca1—O4—Ca2 | 62.46 (6) |
O3—Ca1—P1—Ca1x | 100.82 (4) | O3i—Ca1—O4—Ca2 | −163.28 (7) |
O3i—Ca1—P1—Ca1x | −100.82 (4) | O3ii—Ca1—O4—Ca2 | −80.60 (7) |
O3ii—Ca1—P1—Ca1x | −85.11 (7) | O3iii—Ca1—O4—Ca2 | −20.22 (6) |
O3iii—Ca1—P1—Ca1x | 85.11 (7) | Cl1—Ca1—O4—Ca2 | −100.98 (5) |
Cl1—Ca1—P1—Ca1x | −27.89 (4) | Cl1i—Ca1—O4—Ca2 | 0.15 (11) |
Cl1i—Ca1—P1—Ca1x | 27.89 (4) | O2—Ca1—O4—Ca2 | 129.59 (5) |
Cl1iv—Ca1—P1—Ca1x | −39.93 (3) | P1—Ca1—O4—Ca2 | −50.41 (5) |
Cl1v—Ca1—P1—Ca1x | 39.93 (3) | Cl1iv—Ca1—O4—Ca2 | −112.94 (3) |
O2iii—Ca2—P1—O3iii | −1.15 (7) | Cl1v—Ca1—O4—Ca2 | 12.11 (10) |
O2vii—Ca2—P1—O3iii | 75.74 (8) | P1vi—Ca1—O4—Ca2 | 129.59 (5) |
O2viii—Ca2—P1—O3iii | 73.85 (19) | O2iii—Ca2—O4—P1vi | 87.30 (8) |
O4ix—Ca2—P1—O3iii | 168.04 (9) | O2vii—Ca2—O4—P1vi | 150.66 (9) |
O4—Ca2—P1—O3iii | −86.90 (7) | O2viii—Ca2—O4—P1vi | 13.28 (10) |
O4vi—Ca2—P1—O3iii | −157.66 (8) | O4ix—Ca2—O4—P1vi | −145.06 (8) |
O3viii—Ca2—P1—O3iii | −87.58 (3) | O4vi—Ca2—O4—P1vi | −66.11 (10) |
O3vii—Ca2—P1—O3iii | 146.52 (7) | O3iii—Ca2—O4—P1vi | 156.82 (8) |
P1vi—Ca2—P1—O3iii | −90.40 (7) | O3viii—Ca2—O4—P1vi | 6.86 (5) |
P1ix—Ca2—P1—O3iii | 175.00 (6) | O3vii—Ca2—O4—P1vi | −94.44 (7) |
O2iii—Ca2—P1—O3ii | 97.58 (8) | P1—Ca2—O4—P1vi | −172.45 (7) |
O2vii—Ca2—P1—O3ii | 174.48 (8) | P1ix—Ca2—O4—P1vi | −81.69 (6) |
O2viii—Ca2—P1—O3ii | 172.58 (19) | O2iii—Ca2—O4—Ca1 | −50.45 (7) |
O4ix—Ca2—P1—O3ii | −93.23 (9) | O2vii—Ca2—O4—Ca1 | 12.92 (13) |
O4—Ca2—P1—O3ii | 11.83 (8) | O2viii—Ca2—O4—Ca1 | −124.47 (7) |
O4vi—Ca2—P1—O3ii | −58.93 (8) | O4ix—Ca2—O4—Ca1 | 77.20 (10) |
O3iii—Ca2—P1—O3ii | 98.73 (12) | O4vi—Ca2—O4—Ca1 | 156.14 (8) |
O3viii—Ca2—P1—O3ii | 11.15 (10) | O3iii—Ca2—O4—Ca1 | 19.07 (5) |
O3vii—Ca2—P1—O3ii | −114.74 (7) | O3viii—Ca2—O4—Ca1 | −130.89 (7) |
P1vi—Ca2—P1—O3ii | 8.33 (7) | O3vii—Ca2—O4—Ca1 | 127.81 (5) |
P1ix—Ca2—P1—O3ii | −86.27 (7) | P1—Ca2—O4—Ca1 | 49.80 (5) |
O2iii—Ca2—P1—O2x | −93.39 (11) | P1vi—Ca2—O4—Ca1 | −137.75 (10) |
O2vii—Ca2—P1—O2x | −16.50 (13) | P1ix—Ca2—O4—Ca1 | 140.57 (5) |
O2viii—Ca2—P1—O2x | −18.39 (15) | O2iii—Ca2—O4—Ca2i | −167.12 (6) |
O4ix—Ca2—P1—O2x | 75.80 (11) | O2vii—Ca2—O4—Ca2i | −103.75 (9) |
O4—Ca2—P1—O2x | −179.14 (10) | O2viii—Ca2—O4—Ca2i | 118.86 (6) |
O4vi—Ca2—P1—O2x | 110.10 (10) | O4ix—Ca2—O4—Ca2i | −39.473 (16) |
O3iii—Ca2—P1—O2x | −92.24 (11) | O4vi—Ca2—O4—Ca2i | 39.473 (16) |
O3viii—Ca2—P1—O2x | −179.82 (9) | O3iii—Ca2—O4—Ca2i | −97.60 (6) |
O3vii—Ca2—P1—O2x | 54.28 (10) | O3viii—Ca2—O4—Ca2i | 112.44 (7) |
P1vi—Ca2—P1—O2x | 177.36 (9) | O3vii—Ca2—O4—Ca2i | 11.14 (8) |
P1ix—Ca2—P1—O2x | 82.76 (9) | P1—Ca2—O4—Ca2i | −66.87 (4) |
O2iii—Ca2—P1—O4ix | −169.19 (8) | P1vi—Ca2—O4—Ca2i | 105.58 (8) |
O2vii—Ca2—P1—O4ix | −92.30 (8) | P1ix—Ca2—O4—Ca2i | 23.90 (5) |
O2viii—Ca2—P1—O4ix | −94.19 (19) | O4—Ca1—Cl1—Cl1iv | −45.88 (8) |
O4—Ca2—P1—O4ix | 105.05 (10) | O3—Ca1—Cl1—Cl1iv | 155.30 (5) |
O4vi—Ca2—P1—O4ix | 34.30 (8) | O3i—Ca1—Cl1—Cl1iv | 19.84 (4) |
O3iii—Ca2—P1—O4ix | −168.04 (9) | O3ii—Ca1—Cl1—Cl1iv | −66.87 (4) |
O3viii—Ca2—P1—O4ix | 104.38 (8) | O3iii—Ca1—Cl1—Cl1iv | −119.62 (3) |
O3vii—Ca2—P1—O4ix | −21.52 (7) | Cl1i—Ca1—Cl1—Cl1iv | 180.000 (2) |
P1vi—Ca2—P1—O4ix | 101.56 (7) | O2—Ca1—Cl1—Cl1iv | 84.91 (2) |
P1ix—Ca2—P1—O4ix | 6.96 (7) | P1—Ca1—Cl1—Cl1iv | −92.756 (9) |
O2iii—Ca2—P1—Ca1 | 54.15 (4) | Cl1v—Ca1—Cl1—Cl1iv | 180.000 (2) |
O2vii—Ca2—P1—Ca1 | 131.05 (4) | P1vi—Ca1—Cl1—Cl1iv | −6.71 (5) |
O2viii—Ca2—P1—Ca1 | 129.15 (18) | O4—Ca1—Cl1—Ca1x | 83.02 (10) |
O4ix—Ca2—P1—Ca1 | −136.65 (7) | O3—Ca1—Cl1—Ca1x | −75.80 (5) |
O4—Ca2—P1—Ca1 | −31.60 (4) | O3i—Ca1—Cl1—Ca1x | 148.74 (5) |
O4vi—Ca2—P1—Ca1 | −102.35 (4) | O3ii—Ca1—Cl1—Ca1x | 62.03 (4) |
O3iii—Ca2—P1—Ca1 | 55.30 (6) | O3iii—Ca1—Cl1—Ca1x | 9.28 (5) |
O3viii—Ca2—P1—Ca1 | −32.28 (4) | Cl1i—Ca1—Cl1—Ca1x | −51.10 (3) |
O3vii—Ca2—P1—Ca1 | −158.17 (3) | O2—Ca1—Cl1—Ca1x | −146.19 (3) |
P1vi—Ca2—P1—Ca1 | −35.095 (13) | P1—Ca1—Cl1—Ca1x | 36.14 (3) |
P1ix—Ca2—P1—Ca1 | −129.696 (12) | Cl1iv—Ca1—Cl1—Ca1x | 128.90 (4) |
O2iii—Ca2—P1—Ca2i | 136.55 (4) | Cl1v—Ca1—Cl1—Ca1x | −51.10 (3) |
O2vii—Ca2—P1—Ca2i | −146.56 (4) | P1vi—Ca1—Cl1—Ca1x | 122.19 (7) |
O2viii—Ca2—P1—Ca2i | −148.45 (18) | O4—Ca1—Cl1—Ca1xi | −174.78 (7) |
O4ix—Ca2—P1—Ca2i | −54.26 (7) | O3—Ca1—Cl1—Ca1xi | 26.40 (7) |
O4—Ca2—P1—Ca2i | 50.80 (4) | O3i—Ca1—Cl1—Ca1xi | −109.06 (5) |
O4vi—Ca2—P1—Ca2i | −19.96 (4) | O3ii—Ca1—Cl1—Ca1xi | 164.23 (6) |
O3iii—Ca2—P1—Ca2i | 137.70 (6) | O3iii—Ca1—Cl1—Ca1xi | 111.48 (4) |
O3viii—Ca2—P1—Ca2i | 50.12 (4) | Cl1i—Ca1—Cl1—Ca1xi | 51.10 (3) |
O3vii—Ca2—P1—Ca2i | −75.78 (3) | O2—Ca1—Cl1—Ca1xi | −43.99 (4) |
P1vi—Ca2—P1—Ca2i | 47.300 (9) | P1—Ca1—Cl1—Ca1xi | 138.34 (4) |
P1ix—Ca2—P1—Ca2i | −47.300 (9) | Cl1iv—Ca1—Cl1—Ca1xi | −128.90 (4) |
O2iii—Ca2—P1—Ca1ix | −143.67 (4) | Cl1v—Ca1—Cl1—Ca1xi | 51.10 (3) |
O2vii—Ca2—P1—Ca1ix | −66.78 (4) | P1vi—Ca1—Cl1—Ca1xi | −135.61 (6) |
O2viii—Ca2—P1—Ca1ix | −68.67 (18) | O4—Ca1—Cl1—Ca1iv | −45.88 (8) |
O4ix—Ca2—P1—Ca1ix | 25.52 (7) | O3—Ca1—Cl1—Ca1iv | 155.30 (5) |
O4—Ca2—P1—Ca1ix | 130.58 (4) | O3i—Ca1—Cl1—Ca1iv | 19.84 (4) |
O4vi—Ca2—P1—Ca1ix | 59.82 (4) | O3ii—Ca1—Cl1—Ca1iv | −66.87 (4) |
O3iii—Ca2—P1—Ca1ix | −142.52 (6) | O3iii—Ca1—Cl1—Ca1iv | −119.62 (3) |
O3viii—Ca2—P1—Ca1ix | 129.90 (4) | Cl1i—Ca1—Cl1—Ca1iv | 180.0000 (10) |
O3vii—Ca2—P1—Ca1ix | 4.00 (3) | O2—Ca1—Cl1—Ca1iv | 84.91 (2) |
P1vi—Ca2—P1—Ca1ix | 127.080 (13) | P1—Ca1—Cl1—Ca1iv | −92.756 (9) |
P1ix—Ca2—P1—Ca1ix | 32.480 (13) | Cl1iv—Ca1—Cl1—Ca1iv | 0 |
O2iii—Ca2—P1—Ca1x | −4.03 (5) | Cl1v—Ca1—Cl1—Ca1iv | 180.0000 (10) |
O2vii—Ca2—P1—Ca1x | 72.87 (5) | P1vi—Ca1—Cl1—Ca1iv | −6.71 (5) |
O2viii—Ca2—P1—Ca1x | 70.97 (18) | O4—Ca1—Cl1—Ca1xiv | −4.11 (9) |
O4ix—Ca2—P1—Ca1x | 165.16 (8) | O3—Ca1—Cl1—Ca1xiv | −162.93 (5) |
O4—Ca2—P1—Ca1x | −89.78 (5) | O3i—Ca1—Cl1—Ca1xiv | 61.61 (4) |
O4vi—Ca2—P1—Ca1x | −160.54 (5) | O3ii—Ca1—Cl1—Ca1xiv | −25.10 (4) |
O3iii—Ca2—P1—Ca1x | −2.88 (6) | O3iii—Ca1—Cl1—Ca1xiv | −77.85 (4) |
O3viii—Ca2—P1—Ca1x | −90.46 (5) | Cl1i—Ca1—Cl1—Ca1xiv | −138.23 (2) |
O3vii—Ca2—P1—Ca1x | 143.65 (4) | O2—Ca1—Cl1—Ca1xiv | 126.68 (3) |
P1vi—Ca2—P1—Ca1x | −93.28 (4) | P1—Ca1—Cl1—Ca1xiv | −50.989 (18) |
P1ix—Ca2—P1—Ca1x | 172.12 (3) | Cl1iv—Ca1—Cl1—Ca1xiv | 41.77 (2) |
O4—Ca1—O2—P1xi | 180 | Cl1v—Ca1—Cl1—Ca1xiv | −138.23 (2) |
O3—Ca1—O2—P1xi | −98.98 (4) | P1vi—Ca1—Cl1—Ca1xiv | 35.06 (6) |
O3i—Ca1—O2—P1xi | 98.98 (4) | O4—Ca1—Cl1—Ca1xv | −87.64 (7) |
O3ii—Ca1—O2—P1xi | 93.94 (10) | O3—Ca1—Cl1—Ca1xv | 113.54 (6) |
O3iii—Ca1—O2—P1xi | −93.94 (10) | O3i—Ca1—Cl1—Ca1xv | −21.93 (4) |
Cl1—Ca1—O2—P1xi | 28.19 (4) | O3ii—Ca1—Cl1—Ca1xv | −108.64 (5) |
Cl1i—Ca1—O2—P1xi | −28.19 (4) | O3iii—Ca1—Cl1—Ca1xv | −161.39 (4) |
Cl1iv—Ca1—O2—P1xi | 40.29 (3) | Cl1i—Ca1—Cl1—Ca1xv | 138.23 (2) |
Cl1v—Ca1—O2—P1xi | −40.29 (3) | O2—Ca1—Cl1—Ca1xv | 43.14 (3) |
O4—Ca1—O2—Ca2viii | −44.18 (3) | P1—Ca1—Cl1—Ca1xv | −134.52 (3) |
O3—Ca1—O2—Ca2viii | 36.85 (4) | Cl1iv—Ca1—Cl1—Ca1xv | −41.77 (2) |
O3i—Ca1—O2—Ca2viii | −125.20 (6) | Cl1v—Ca1—Cl1—Ca1xv | 138.23 (2) |
O3ii—Ca1—O2—Ca2viii | −130.24 (8) | P1vi—Ca1—Cl1—Ca1xv | −48.47 (5) |
O3iii—Ca1—O2—Ca2viii | 41.88 (12) |
Symmetry codes: (i) x, y, −z+1/2; (ii) x−y+1, x+1, z+1/2; (iii) x−y+1, x+1, −z; (iv) −x, −y+2, −z+1; (v) −x, −y+2, z−1/2; (vi) −y+1, x−y+1, z; (vii) y, −x+y, −z; (viii) −x, −y+1, −z; (ix) −x+y, −x+1, z; (x) −y+1, x−y+2, z; (xi) −x+y−1, −x+1, z; (xii) −x, −y+1, z+1/2; (xiii) y−1, −x+y, −z; (xiv) x−y+1, x+1, −z+1; (xv) y−1, −x+y, −z+1. |
3(O4P)·Cl·5(C)a | Dx = 3.177 Mg m−3 |
Mr = 520.76 | Mo Kα radiation, λ = 0.7107 Å |
Trigonal, P63/m | Cell parameters from 1874 reflections |
Hall symbol: -P 6c | θ = 3.9–26.3° |
a = 9.6414 (2) Å | µ = 3.21 mm−1 |
c = 6.7631 (2) Å | T = 293 K |
V = 544.45 (2) Å3 | Prism, colourless |
Z = 2 | 0.45 × 0.19 × 0.16 mm |
F(000) = 516 |
BRUKER APPEX-II CCD diffractometer | 405 independent reflections |
Radiation source: fine-focus sealed tube | 392 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.016 |
ω and phi scans | θmax = 26.4°, θmin = 2.4° |
Absorption correction: multi-scan BRUKER SADABS | h = 0→12 |
Tmin = 0.746, Tmax = 1 | k = −12→0 |
2637 measured reflections | l = −8→0 |
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.017 | w = 1/[σ2(Fo2) + (0.0314P)2 + 0.433P] where P = (Fo2 + 2Fc2)/3 |
wR(F2) = 0.052 | (Δ/σ)max < 0.001 |
S = 1.12 | Δρmax = 0.37 e Å−3 |
405 reflections | Δρmin = −0.36 e Å−3 |
41 parameters | Extinction correction: SHELXL, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
0 restraints | Extinction coefficient: 0.022 (3) |
3(O4P)·Cl·5(C)a | Z = 2 |
Mr = 520.76 | Mo Kα radiation |
Trigonal, P63/m | µ = 3.21 mm−1 |
a = 9.6414 (2) Å | T = 293 K |
c = 6.7631 (2) Å | 0.45 × 0.19 × 0.16 mm |
V = 544.45 (2) Å3 |
BRUKER APPEX-II CCD diffractometer | 405 independent reflections |
Absorption correction: multi-scan BRUKER SADABS | 392 reflections with I > 2σ(I) |
Tmin = 0.746, Tmax = 1 | Rint = 0.016 |
2637 measured reflections |
R[F2 > 2σ(F2)] = 0.017 | 41 parameters |
wR(F2) = 0.052 | 0 restraints |
S = 1.12 | Δρmax = 0.37 e Å−3 |
405 reflections | Δρmin = −0.36 e Å−3 |
Geometry. All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell s.u.'s are taken into account individually in the estimation of s.u.'s in distances, angles and torsion angles; correlations between s.u.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > 2σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Ca1 | 0.00481 (6) | 0.74520 (6) | 0.25 | 0.0109 (2) | |
Ca2 | 0.3333 | 0.6667 | −0.00344 (9) | 0.0111 (2) | |
P1 | 0.37536 (7) | 0.96744 (7) | 0.25 | 0.0075 (2) | |
O2 | −0.3438 (2) | 0.5077 (2) | 0.25 | 0.0137 (4) | |
O3 | −0.08657 (15) | 0.64629 (18) | −0.0672 (2) | 0.0184 (4) | |
O4 | 0.1272 (2) | 0.5929 (2) | 0.25 | 0.0139 (4) | |
Cl1 | 0 | 1 | 0.4438 (2) | 0.0188 (4) | 0.5 |
U11 | U22 | U33 | U12 | U13 | U23 | |
Ca1 | 0.0123 (3) | 0.0118 (3) | 0.0095 (3) | 0.0068 (2) | 0 | 0 |
Ca2 | 0.0131 (3) | 0.0131 (3) | 0.0071 (3) | 0.00656 (13) | 0 | 0 |
P1 | 0.0071 (3) | 0.0066 (3) | 0.0081 (3) | 0.0030 (3) | 0 | 0 |
O2 | 0.0192 (10) | 0.0152 (9) | 0.0136 (9) | 0.0137 (8) | 0 | 0 |
O3 | 0.0144 (6) | 0.0281 (7) | 0.0162 (7) | 0.0131 (6) | −0.0035 (5) | −0.0114 (6) |
O4 | 0.0118 (9) | 0.0080 (9) | 0.0213 (10) | 0.0045 (7) | 0 | 0 |
Cl1 | 0.0146 (4) | 0.0146 (4) | 0.0271 (11) | 0.0073 (2) | 0 | 0 |
Ca1—O4 | 2.2984 (18) | Ca2—P1vi | 3.2150 (6) |
Ca1—O3 | 2.3339 (13) | Ca2—P1ix | 3.2150 (6) |
Ca1—O3i | 2.3339 (13) | P1—O3iii | 1.5313 (13) |
Ca1—O3ii | 2.5405 (14) | P1—O3ii | 1.5313 (13) |
Ca1—O3iii | 2.5405 (14) | P1—O2x | 1.5333 (18) |
Ca1—Cl1 | 2.8052 (9) | P1—O4ix | 1.5444 (18) |
Ca1—Cl1i | 2.8052 (9) | P1—Ca2i | 3.2150 (6) |
Ca1—O2 | 2.974 (2) | P1—Ca1ix | 3.3936 (8) |
Ca1—P1 | 3.1144 (8) | O2—P1xi | 1.5333 (17) |
Ca1—Cl1iv | 3.2310 (11) | O2—Ca2viii | 2.4054 (13) |
Ca1—Cl1v | 3.2310 (11) | O2—Ca2xii | 2.4054 (13) |
Ca1—P1vi | 3.3936 (8) | O3—P1xiii | 1.5313 (13) |
Ca2—O2iii | 2.4054 (13) | O3—Ca1xiii | 2.5405 (14) |
Ca2—O2vii | 2.4054 (13) | O3—Ca2viii | 2.7954 (15) |
Ca2—O2viii | 2.4054 (13) | O4—P1vi | 1.5444 (18) |
Ca2—O4ix | 2.4455 (13) | O4—Ca2i | 2.4455 (13) |
Ca2—O4 | 2.4455 (13) | Cl1—Cl1iv | 0.760 (3) |
Ca2—O4vi | 2.4455 (13) | Cl1—Ca1xi | 2.8052 (9) |
Ca2—O3iii | 2.7954 (15) | Cl1—Ca1x | 2.8052 (9) |
Ca2—O3viii | 2.7954 (15) | Cl1—Ca1xiv | 3.2310 (11) |
Ca2—O3vii | 2.7954 (15) | Cl1—Ca1iv | 3.2310 (11) |
Ca2—P1 | 3.2150 (6) | Cl1—Ca1xv | 3.2310 (11) |
O4—Ca1—O3 | 87.04 (4) | O2vii—Ca2—P1 | 88.58 (4) |
O4—Ca1—O3i | 87.04 (4) | O2viii—Ca2—P1 | 165.81 (4) |
O3—Ca1—O3i | 133.60 (8) | O4ix—Ca2—P1 | 27.63 (4) |
O4—Ca1—O3ii | 75.09 (5) | O4—Ca2—P1 | 66.82 (4) |
O3—Ca1—O3ii | 139.47 (5) | O4vi—Ca2—P1 | 99.13 (4) |
O3i—Ca1—O3ii | 82.27 (3) | O3iii—Ca2—P1 | 28.44 (3) |
O4—Ca1—O3iii | 75.09 (5) | O3viii—Ca2—P1 | 122.54 (3) |
O3—Ca1—O3iii | 82.27 (3) | O3vii—Ca2—P1 | 93.91 (3) |
O3i—Ca1—O3iii | 139.47 (5) | O2iii—Ca2—P1vi | 88.58 (4) |
O3ii—Ca1—O3iii | 58.24 (6) | O2vii—Ca2—P1vi | 165.81 (4) |
O4—Ca1—Cl1 | 142.96 (4) | O2viii—Ca2—P1vi | 99.44 (4) |
O3—Ca1—Cl1 | 128.25 (5) | O4ix—Ca2—P1vi | 99.13 (4) |
O3i—Ca1—Cl1 | 76.13 (4) | O4—Ca2—P1vi | 27.63 (4) |
O3ii—Ca1—Cl1 | 70.16 (3) | O4vi—Ca2—P1vi | 66.82 (4) |
O3iii—Ca1—Cl1 | 96.63 (4) | O3iii—Ca2—P1vi | 93.91 (3) |
O4—Ca1—Cl1i | 142.96 (4) | O3viii—Ca2—P1vi | 28.44 (3) |
O3—Ca1—Cl1i | 76.13 (4) | O3vii—Ca2—P1vi | 122.54 (3) |
O3i—Ca1—Cl1i | 128.25 (5) | P1—Ca2—P1vi | 94.224 (14) |
O3ii—Ca1—Cl1i | 96.63 (4) | O2iii—Ca2—P1ix | 165.81 (4) |
O3iii—Ca1—Cl1i | 70.16 (3) | O2vii—Ca2—P1ix | 99.44 (4) |
Cl1—Ca1—Cl1i | 55.71 (6) | O2viii—Ca2—P1ix | 88.58 (4) |
O4—Ca1—O2 | 104.57 (5) | O4ix—Ca2—P1ix | 66.82 (4) |
O3—Ca1—O2 | 68.59 (4) | O4—Ca2—P1ix | 99.13 (4) |
O3i—Ca1—O2 | 68.59 (4) | O4vi—Ca2—P1ix | 27.63 (4) |
O3ii—Ca1—O2 | 150.78 (3) | O3iii—Ca2—P1ix | 122.54 (3) |
O3iii—Ca1—O2 | 150.78 (3) | O3viii—Ca2—P1ix | 93.91 (3) |
Cl1—Ca1—O2 | 99.62 (3) | O3vii—Ca2—P1ix | 28.44 (3) |
Cl1i—Ca1—O2 | 99.62 (3) | P1—Ca2—P1ix | 94.224 (14) |
O4—Ca1—P1 | 70.17 (5) | P1vi—Ca2—P1ix | 94.224 (14) |
O3—Ca1—P1 | 110.48 (4) | O3iii—P1—O3ii | 107.68 (11) |
O3i—Ca1—P1 | 110.48 (4) | O3iii—P1—O2x | 112.05 (6) |
O3ii—Ca1—P1 | 29.23 (3) | O3ii—P1—O2x | 112.05 (6) |
O3iii—Ca1—P1 | 29.23 (3) | O3iii—P1—O4ix | 106.78 (7) |
Cl1—Ca1—P1 | 85.012 (15) | O3ii—P1—O4ix | 106.78 (7) |
Cl1i—Ca1—P1 | 85.012 (15) | O2x—P1—O4ix | 111.21 (10) |
O2—Ca1—P1 | 174.74 (4) | O3iii—P1—Ca1 | 54.12 (5) |
O4—Ca1—Cl1iv | 133.87 (3) | O3ii—P1—Ca1 | 54.12 (5) |
O3—Ca1—Cl1iv | 138.92 (4) | O2x—P1—Ca1 | 136.14 (8) |
O3i—Ca1—Cl1iv | 64.89 (4) | O4ix—P1—Ca1 | 112.66 (7) |
O3ii—Ca1—Cl1iv | 65.85 (3) | O3iii—P1—Ca2 | 60.38 (6) |
O3iii—Ca1—Cl1iv | 102.40 (4) | O3ii—P1—Ca2 | 111.50 (6) |
Cl1—Ca1—Cl1iv | 12.00 (5) | O2x—P1—Ca2 | 135.75 (5) |
Cl1i—Ca1—Cl1iv | 67.717 (12) | O4ix—P1—Ca2 | 47.25 (5) |
O2—Ca1—Cl1iv | 98.35 (3) | Ca1—P1—Ca2 | 78.204 (14) |
P1—Ca1—Cl1iv | 85.671 (14) | O3iii—P1—Ca2i | 111.50 (6) |
O4—Ca1—Cl1v | 133.87 (3) | O3ii—P1—Ca2i | 60.38 (6) |
O3—Ca1—Cl1v | 64.89 (4) | O2x—P1—Ca2i | 135.75 (5) |
O3i—Ca1—Cl1v | 138.92 (4) | O4ix—P1—Ca2i | 47.25 (5) |
O3ii—Ca1—Cl1v | 102.40 (4) | Ca1—P1—Ca2i | 78.204 (14) |
O3iii—Ca1—Cl1v | 65.85 (3) | Ca2—P1—Ca2i | 64.43 (2) |
Cl1—Ca1—Cl1v | 67.717 (12) | O3iii—P1—Ca1ix | 122.02 (6) |
Cl1i—Ca1—Cl1v | 12.00 (5) | O3ii—P1—Ca1ix | 122.02 (6) |
O2—Ca1—Cl1v | 98.35 (3) | O2x—P1—Ca1ix | 76.52 (7) |
P1—Ca1—Cl1v | 85.671 (14) | Ca1—P1—Ca1ix | 147.34 (2) |
Cl1iv—Ca1—Cl1v | 79.72 (5) | Ca2—P1—Ca1ix | 74.284 (14) |
O4—Ca1—P1vi | 22.48 (4) | Ca2i—P1—Ca1ix | 74.284 (14) |
O3—Ca1—P1vi | 78.64 (4) | O3iii—P1—Ca1x | 80.32 (6) |
O3i—Ca1—P1vi | 78.64 (4) | O3ii—P1—Ca1x | 80.32 (6) |
O3ii—Ca1—P1vi | 94.67 (4) | O2x—P1—Ca1x | 56.07 (7) |
O3iii—Ca1—P1vi | 94.67 (4) | O4ix—P1—Ca1x | 167.27 (7) |
Cl1—Ca1—P1vi | 152.00 (3) | Ca1—P1—Ca1x | 80.07 (2) |
Cl1i—Ca1—P1vi | 152.00 (3) | Ca2—P1—Ca1x | 140.662 (14) |
O2—Ca1—P1vi | 82.09 (4) | Ca2i—P1—Ca1x | 140.662 (14) |
P1—Ca1—P1vi | 92.66 (2) | Ca1ix—P1—Ca1x | 132.59 (2) |
Cl1iv—Ca1—P1vi | 140.05 (2) | P1xi—O2—Ca2viii | 133.41 (4) |
Cl1v—Ca1—P1vi | 140.05 (2) | P1xi—O2—Ca2xii | 133.41 (4) |
O2iii—Ca2—O2vii | 77.24 (5) | Ca2viii—O2—Ca2xii | 87.77 (6) |
O2iii—Ca2—O2viii | 77.24 (5) | P1xi—O2—Ca1 | 98.61 (8) |
O2vii—Ca2—O2viii | 77.24 (5) | Ca2viii—O2—Ca1 | 96.43 (5) |
O2iii—Ca2—O4ix | 126.48 (6) | Ca2xii—O2—Ca1 | 96.43 (5) |
O2vii—Ca2—O4ix | 89.80 (4) | P1xiii—O3—Ca1 | 139.31 (8) |
O2viii—Ca2—O4ix | 150.08 (6) | P1xiii—O3—Ca1xiii | 96.64 (7) |
O2iii—Ca2—O4 | 89.80 (4) | Ca1—O3—Ca1xiii | 118.64 (5) |
O2vii—Ca2—O4 | 150.08 (6) | P1xiii—O3—Ca2viii | 91.19 (7) |
O2viii—Ca2—O4 | 126.48 (6) | Ca1—O3—Ca2viii | 103.16 (5) |
O4ix—Ca2—O4 | 76.30 (5) | Ca1xiii—O3—Ca2viii | 96.77 (4) |
O2iii—Ca2—O4vi | 150.08 (6) | P1vi—O4—Ca1 | 122.83 (10) |
O2vii—Ca2—O4vi | 126.48 (6) | P1vi—O4—Ca2i | 105.13 (7) |
O2viii—Ca2—O4vi | 89.80 (4) | Ca1—O4—Ca2i | 114.60 (5) |
O4ix—Ca2—O4vi | 76.30 (5) | P1vi—O4—Ca2 | 105.13 (7) |
O4—Ca2—O4vi | 76.30 (5) | Ca1—O4—Ca2 | 114.60 (5) |
O2iii—Ca2—O3iii | 71.01 (5) | Ca2i—O4—Ca2 | 89.00 (6) |
O2vii—Ca2—O3iii | 81.97 (5) | Cl1iv—Cl1—Ca1xi | 117.86 (3) |
O2viii—Ca2—O3iii | 145.13 (4) | Cl1iv—Cl1—Ca1 | 117.86 (3) |
O4ix—Ca2—O3iii | 55.73 (5) | Ca1xi—Cl1—Ca1 | 99.93 (4) |
O4—Ca2—O3iii | 68.27 (5) | Cl1iv—Cl1—Ca1x | 117.86 (3) |
O4vi—Ca2—O3iii | 125.04 (4) | Ca1xi—Cl1—Ca1x | 99.93 (4) |
O2iii—Ca2—O3viii | 81.97 (5) | Ca1—Cl1—Ca1x | 99.93 (4) |
O2vii—Ca2—O3viii | 145.13 (4) | Cl1iv—Cl1—Ca1xiv | 50.14 (2) |
O2viii—Ca2—O3viii | 71.01 (5) | Ca1xi—Cl1—Ca1xiv | 168.00 (5) |
O4ix—Ca2—O3viii | 125.04 (4) | Ca1—Cl1—Ca1xiv | 87.716 (10) |
O4—Ca2—O3viii | 55.73 (5) | Ca1x—Cl1—Ca1xiv | 87.716 (10) |
O4vi—Ca2—O3viii | 68.27 (5) | Cl1iv—Cl1—Ca1iv | 50.14 (2) |
O3iii—Ca2—O3viii | 117.142 (17) | Ca1xi—Cl1—Ca1iv | 87.716 (10) |
O2iii—Ca2—O3vii | 145.13 (4) | Ca1—Cl1—Ca1iv | 168.00 (5) |
O2vii—Ca2—O3vii | 71.01 (5) | Ca1x—Cl1—Ca1iv | 87.716 (10) |
O2viii—Ca2—O3vii | 81.97 (5) | Ca1xiv—Cl1—Ca1iv | 83.33 (3) |
O4ix—Ca2—O3vii | 68.27 (5) | Cl1iv—Cl1—Ca1xv | 50.14 (2) |
O4—Ca2—O3vii | 125.04 (4) | Ca1xi—Cl1—Ca1xv | 87.716 (10) |
O4vi—Ca2—O3vii | 55.73 (5) | Ca1—Cl1—Ca1xv | 87.716 (10) |
O3iii—Ca2—O3vii | 117.142 (16) | Ca1x—Cl1—Ca1xv | 168.00 (5) |
O3viii—Ca2—O3vii | 117.142 (16) | Ca1xiv—Cl1—Ca1xv | 83.33 (3) |
O2iii—Ca2—P1 | 99.44 (4) | Ca1iv—Cl1—Ca1xv | 83.33 (3) |
O4—Ca1—P1—O3iii | 94.82 (7) | Cl1—Ca1—O2—Ca2viii | 164.05 (4) |
O3—Ca1—P1—O3iii | 15.97 (6) | Cl1i—Ca1—O2—Ca2viii | 107.47 (4) |
O3i—Ca1—P1—O3iii | 173.68 (10) | Cl1iv—Ca1—O2—Ca2viii | 176.14 (4) |
O3ii—Ca1—P1—O3iii | −170.35 (14) | Cl1v—Ca1—O2—Ca2viii | 95.39 (4) |
Cl1—Ca1—P1—O3iii | −113.15 (8) | P1vi—Ca1—O2—Ca2viii | −44.24 (3) |
Cl1i—Ca1—P1—O3iii | −57.20 (7) | O4—Ca1—O2—Ca2xii | 44.24 (3) |
Cl1iv—Ca1—P1—O3iii | −125.17 (7) | O3—Ca1—O2—Ca2xii | 125.08 (6) |
Cl1v—Ca1—P1—O3iii | −45.18 (7) | O3i—Ca1—O2—Ca2xii | −36.60 (4) |
P1vi—Ca1—P1—O3iii | 94.82 (7) | O3ii—Ca1—O2—Ca2xii | −41.18 (11) |
O4—Ca1—P1—O3ii | −94.82 (7) | O3iii—Ca1—O2—Ca2xii | 129.65 (8) |
O3—Ca1—P1—O3ii | −173.68 (10) | Cl1—Ca1—O2—Ca2xii | −107.47 (4) |
O3i—Ca1—P1—O3ii | −15.97 (6) | Cl1i—Ca1—O2—Ca2xii | −164.05 (4) |
O3iii—Ca1—P1—O3ii | 170.35 (14) | Cl1iv—Ca1—O2—Ca2xii | −95.39 (4) |
Cl1—Ca1—P1—O3ii | 57.20 (7) | Cl1v—Ca1—O2—Ca2xii | −176.14 (4) |
Cl1i—Ca1—P1—O3ii | 113.15 (8) | P1vi—Ca1—O2—Ca2xii | 44.24 (3) |
Cl1iv—Ca1—P1—O3ii | 45.18 (7) | O4—Ca1—O3—P1xiii | −32.40 (14) |
Cl1v—Ca1—P1—O3ii | 125.17 (7) | O3i—Ca1—O3—P1xiii | −115.47 (12) |
P1vi—Ca1—P1—O3ii | −94.82 (7) | O3ii—Ca1—O3—P1xiii | 30.4 (2) |
O4—Ca1—P1—O2x | 180 | O3iii—Ca1—O3—P1xiii | 42.95 (16) |
O3—Ca1—P1—O2x | 101.14 (4) | Cl1—Ca1—O3—P1xiii | 135.31 (12) |
O3i—Ca1—P1—O2x | −101.14 (4) | Cl1i—Ca1—O3—P1xiii | 114.33 (14) |
O3ii—Ca1—P1—O2x | −85.18 (7) | O2—Ca1—O3—P1xiii | −139.30 (15) |
O3iii—Ca1—P1—O2x | 85.18 (7) | P1—Ca1—O3—P1xiii | 35.16 (15) |
Cl1—Ca1—P1—O2x | −27.97 (3) | Cl1iv—Ca1—O3—P1xiii | 142.96 (11) |
Cl1i—Ca1—P1—O2x | 27.97 (3) | Cl1v—Ca1—O3—P1xiii | 109.85 (14) |
Cl1iv—Ca1—P1—O2x | −40.00 (2) | P1vi—Ca1—O3—P1xiii | −53.43 (13) |
Cl1v—Ca1—P1—O2x | 40.00 (2) | O4—Ca1—O3—Ca1xiii | −179.27 (7) |
P1vi—Ca1—P1—O2x | 180 | O3i—Ca1—O3—Ca1xiii | 97.66 (10) |
O4—Ca1—P1—O4ix | 0 | O3ii—Ca1—O3—Ca1xiii | −116.46 (5) |
O3—Ca1—P1—O4ix | −78.86 (4) | O3iii—Ca1—O3—Ca1xiii | −103.92 (4) |
O3i—Ca1—P1—O4ix | 78.86 (4) | Cl1—Ca1—O3—Ca1xiii | −11.56 (9) |
O3ii—Ca1—P1—O4ix | 94.82 (7) | Cl1i—Ca1—O3—Ca1xiii | −32.54 (5) |
O3iii—Ca1—P1—O4ix | −94.82 (7) | O2—Ca1—O3—Ca1xiii | 73.83 (6) |
Cl1—Ca1—P1—O4ix | 152.03 (3) | P1—Ca1—O3—Ca1xiii | −111.71 (5) |
Cl1i—Ca1—P1—O4ix | −152.03 (3) | Cl1iv—Ca1—O3—Ca1xiii | −3.91 (11) |
Cl1iv—Ca1—P1—O4ix | 140.00 (2) | Cl1v—Ca1—O3—Ca1xiii | −37.02 (5) |
Cl1v—Ca1—P1—O4ix | −140.00 (2) | P1vi—Ca1—O3—Ca1xiii | 159.70 (7) |
P1vi—Ca1—P1—O4ix | 0 | O4—Ca1—O3—Ca2viii | 75.33 (5) |
O4—Ca1—P1—Ca2 | 33.000 (10) | O3i—Ca1—O3—Ca2viii | −7.74 (11) |
O3—Ca1—P1—Ca2 | −45.86 (4) | O3ii—Ca1—O3—Ca2viii | 138.14 (8) |
O3i—Ca1—P1—Ca2 | 111.86 (4) | O3iii—Ca1—O3—Ca2viii | 150.68 (4) |
O3ii—Ca1—P1—Ca2 | 127.82 (7) | Cl1—Ca1—O3—Ca2viii | −116.96 (4) |
O3iii—Ca1—P1—Ca2 | −61.82 (7) | Cl1i—Ca1—O3—Ca2viii | −137.94 (4) |
Cl1—Ca1—P1—Ca2 | −174.97 (3) | O2—Ca1—O3—Ca2viii | −31.58 (4) |
Cl1i—Ca1—P1—Ca2 | −119.03 (3) | P1—Ca1—O3—Ca2viii | 142.89 (3) |
Cl1iv—Ca1—P1—Ca2 | 173.00 (2) | Cl1iv—Ca1—O3—Ca2viii | −109.31 (6) |
Cl1v—Ca1—P1—Ca2 | −107.00 (2) | Cl1v—Ca1—O3—Ca2viii | −142.43 (5) |
P1vi—Ca1—P1—Ca2 | 33.000 (10) | P1vi—Ca1—O3—Ca2viii | 54.30 (3) |
O4—Ca1—P1—Ca2i | −33.000 (10) | O3—Ca1—O4—P1vi | −66.98 (4) |
O3—Ca1—P1—Ca2i | −111.86 (4) | O3i—Ca1—O4—P1vi | 66.98 (4) |
O3i—Ca1—P1—Ca2i | 45.86 (4) | O3ii—Ca1—O4—P1vi | 149.76 (3) |
O3ii—Ca1—P1—Ca2i | 61.82 (7) | O3iii—Ca1—O4—P1vi | −149.76 (3) |
O3iii—Ca1—P1—Ca2i | −127.82 (7) | Cl1—Ca1—O4—P1vi | 129.13 (6) |
Cl1—Ca1—P1—Ca2i | 119.03 (3) | Cl1i—Ca1—O4—P1vi | −129.13 (6) |
Cl1i—Ca1—P1—Ca2i | 174.97 (3) | O2—Ca1—O4—P1vi | 0 |
Cl1iv—Ca1—P1—Ca2i | 107.00 (2) | P1—Ca1—O4—P1vi | 180 |
Cl1v—Ca1—P1—Ca2i | −173.00 (2) | Cl1iv—Ca1—O4—P1vi | 117.25 (5) |
P1vi—Ca1—P1—Ca2i | −33.000 (10) | Cl1v—Ca1—O4—P1vi | −117.25 (5) |
O4—Ca1—P1—Ca1ix | 0 | O3—Ca1—O4—Ca2i | 163.45 (6) |
O3—Ca1—P1—Ca1ix | −78.86 (4) | O3i—Ca1—O4—Ca2i | −62.59 (6) |
O3i—Ca1—P1—Ca1ix | 78.86 (4) | O3ii—Ca1—O4—Ca2i | 20.19 (5) |
O3ii—Ca1—P1—Ca1ix | 94.82 (7) | O3iii—Ca1—O4—Ca2i | 80.67 (6) |
O3iii—Ca1—P1—Ca1ix | −94.82 (7) | Cl1—Ca1—O4—Ca2i | −0.43 (10) |
Cl1—Ca1—P1—Ca1ix | 152.03 (3) | Cl1i—Ca1—O4—Ca2i | 101.30 (4) |
Cl1i—Ca1—P1—Ca1ix | −152.03 (3) | O2—Ca1—O4—Ca2i | −129.57 (5) |
Cl1iv—Ca1—P1—Ca1ix | 140.00 (2) | P1—Ca1—O4—Ca2i | 50.43 (5) |
Cl1v—Ca1—P1—Ca1ix | −140.00 (2) | Cl1iv—Ca1—O4—Ca2i | −12.32 (9) |
P1vi—Ca1—P1—Ca1ix | 0 | Cl1v—Ca1—O4—Ca2i | 113.18 (3) |
O4—Ca1—P1—Ca1x | 180 | P1vi—Ca1—O4—Ca2i | −129.57 (5) |
O3—Ca1—P1—Ca1x | 101.14 (4) | O3—Ca1—O4—Ca2 | 62.59 (6) |
O3i—Ca1—P1—Ca1x | −101.14 (4) | O3i—Ca1—O4—Ca2 | −163.45 (6) |
O3ii—Ca1—P1—Ca1x | −85.18 (7) | O3ii—Ca1—O4—Ca2 | −80.67 (6) |
O3iii—Ca1—P1—Ca1x | 85.18 (7) | O3iii—Ca1—O4—Ca2 | −20.19 (5) |
Cl1—Ca1—P1—Ca1x | −27.97 (3) | Cl1—Ca1—O4—Ca2 | −101.30 (4) |
Cl1i—Ca1—P1—Ca1x | 27.97 (3) | Cl1i—Ca1—O4—Ca2 | 0.43 (10) |
Cl1iv—Ca1—P1—Ca1x | −40.00 (2) | O2—Ca1—O4—Ca2 | 129.57 (5) |
Cl1v—Ca1—P1—Ca1x | 40.00 (2) | P1—Ca1—O4—Ca2 | −50.43 (5) |
P1vi—Ca1—P1—Ca1x | 180 | Cl1iv—Ca1—O4—Ca2 | −113.18 (3) |
O2iii—Ca2—P1—O3iii | −1.15 (7) | Cl1v—Ca1—O4—Ca2 | 12.32 (9) |
O2vii—Ca2—P1—O3iii | 75.67 (7) | P1vi—Ca1—O4—Ca2 | 129.57 (5) |
O2viii—Ca2—P1—O3iii | 74.04 (18) | O2iii—Ca2—O4—P1vi | 87.32 (7) |
O4ix—Ca2—P1—O3iii | 167.95 (9) | O2vii—Ca2—O4—P1vi | 150.65 (8) |
O4—Ca2—P1—O3iii | −86.84 (7) | O2viii—Ca2—O4—P1vi | 13.42 (9) |
O4vi—Ca2—P1—O3iii | −157.58 (7) | O4ix—Ca2—O4—P1vi | −144.88 (7) |
O3viii—Ca2—P1—O3iii | −87.60 (3) | O4vi—Ca2—O4—P1vi | −65.93 (9) |
O3vii—Ca2—P1—O3iii | 146.52 (7) | O3iii—Ca2—O4—P1vi | 156.90 (7) |
P1vi—Ca2—P1—O3iii | −90.41 (6) | O3viii—Ca2—O4—P1vi | 6.91 (5) |
P1ix—Ca2—P1—O3iii | 175.03 (6) | O3vii—Ca2—O4—P1vi | −94.42 (7) |
O2iii—Ca2—P1—O3ii | 97.57 (7) | P1—Ca2—O4—P1vi | −172.31 (7) |
O2vii—Ca2—P1—O3ii | 174.38 (8) | P1ix—Ca2—O4—P1vi | −81.60 (6) |
O2viii—Ca2—P1—O3ii | 172.76 (18) | O2iii—Ca2—O4—Ca1 | −50.53 (7) |
O4ix—Ca2—P1—O3ii | −93.34 (9) | O2vii—Ca2—O4—Ca1 | 12.79 (12) |
O4—Ca2—P1—O3ii | 11.87 (7) | O2viii—Ca2—O4—Ca1 | −124.44 (7) |
O4vi—Ca2—P1—O3ii | −58.87 (8) | O4ix—Ca2—O4—Ca1 | 77.26 (9) |
O3iii—Ca2—P1—O3ii | 98.71 (11) | O4vi—Ca2—O4—Ca1 | 156.22 (8) |
O3viii—Ca2—P1—O3ii | 11.11 (9) | O3iii—Ca2—O4—Ca1 | 19.05 (5) |
O3vii—Ca2—P1—O3ii | −114.76 (7) | O3viii—Ca2—O4—Ca1 | −130.94 (7) |
P1vi—Ca2—P1—O3ii | 8.31 (6) | O3vii—Ca2—O4—Ca1 | 127.73 (5) |
P1ix—Ca2—P1—O3ii | −86.25 (6) | P1—Ca2—O4—Ca1 | 49.84 (5) |
O2iii—Ca2—P1—O2x | −93.16 (11) | P1vi—Ca2—O4—Ca1 | −137.86 (10) |
O2vii—Ca2—P1—O2x | −16.34 (12) | P1ix—Ca2—O4—Ca1 | 140.54 (5) |
O2viii—Ca2—P1—O2x | −17.97 (14) | O2iii—Ca2—O4—Ca2i | −167.27 (6) |
O4ix—Ca2—P1—O2x | 75.93 (11) | O2vii—Ca2—O4—Ca2i | −103.95 (9) |
O4—Ca2—P1—O2x | −178.85 (9) | O2viii—Ca2—O4—Ca2i | 118.83 (5) |
O4vi—Ca2—P1—O2x | 110.41 (9) | O4ix—Ca2—O4—Ca2i | −39.479 (15) |
O3iii—Ca2—P1—O2x | −92.01 (10) | O4vi—Ca2—O4—Ca2i | 39.479 (15) |
O3viii—Ca2—P1—O2x | −179.61 (9) | O3iii—Ca2—O4—Ca2i | −97.69 (5) |
O3vii—Ca2—P1—O2x | 54.51 (9) | O3viii—Ca2—O4—Ca2i | 112.32 (6) |
P1vi—Ca2—P1—O2x | 177.58 (9) | O3vii—Ca2—O4—Ca2i | 10.99 (8) |
P1ix—Ca2—P1—O2x | 83.02 (9) | P1—Ca2—O4—Ca2i | −66.90 (4) |
O2iii—Ca2—P1—O4ix | −169.09 (7) | P1vi—Ca2—O4—Ca2i | 105.41 (8) |
O2vii—Ca2—P1—O4ix | −92.28 (8) | P1ix—Ca2—O4—Ca2i | 23.81 (5) |
O2viii—Ca2—P1—O4ix | −93.90 (18) | O4—Ca1—Cl1—Cl1iv | −45.55 (7) |
O4—Ca2—P1—O4ix | 105.21 (10) | O3—Ca1—Cl1—Cl1iv | 155.12 (5) |
O4vi—Ca2—P1—O4ix | 34.47 (8) | O3i—Ca1—Cl1—Cl1iv | 19.90 (4) |
O3iii—Ca2—P1—O4ix | −167.95 (9) | O3ii—Ca1—Cl1—Cl1iv | −66.77 (3) |
O3viii—Ca2—P1—O4ix | 104.45 (7) | O3iii—Ca1—Cl1—Cl1iv | −119.52 (3) |
O3vii—Ca2—P1—O4ix | −21.42 (7) | Cl1i—Ca1—Cl1—Cl1iv | 180.0000 (10) |
P1vi—Ca2—P1—O4ix | 101.65 (7) | O2—Ca1—Cl1—Cl1iv | 84.859 (18) |
P1ix—Ca2—P1—O4ix | 7.09 (6) | P1—Ca1—Cl1—Cl1iv | −92.644 (9) |
O2iii—Ca2—P1—Ca1 | 54.10 (4) | Cl1v—Ca1—Cl1—Cl1iv | 180 |
O2vii—Ca2—P1—Ca1 | 130.92 (4) | P1vi—Ca1—Cl1—Cl1iv | −6.37 (5) |
O2viii—Ca2—P1—Ca1 | 129.29 (17) | O4—Ca1—Cl1—Ca1xi | −174.53 (6) |
O4ix—Ca2—P1—Ca1 | −136.80 (7) | O3—Ca1—Cl1—Ca1xi | 26.13 (6) |
O4—Ca2—P1—Ca1 | −31.59 (3) | O3i—Ca1—Cl1—Ca1xi | −109.09 (4) |
O4vi—Ca2—P1—Ca1 | −102.33 (4) | O3ii—Ca1—Cl1—Ca1xi | 164.25 (5) |
O3iii—Ca2—P1—Ca1 | 55.25 (6) | O3iii—Ca1—Cl1—Ca1xi | 111.49 (4) |
O3viii—Ca2—P1—Ca1 | −32.35 (3) | Cl1i—Ca1—Cl1—Ca1xi | 51.02 (3) |
O3vii—Ca2—P1—Ca1 | −158.23 (3) | O2—Ca1—Cl1—Ca1xi | −44.13 (4) |
P1vi—Ca2—P1—Ca1 | −35.158 (13) | P1—Ca1—Cl1—Ca1xi | 138.37 (3) |
P1ix—Ca2—P1—Ca1 | −129.718 (11) | Cl1iv—Ca1—Cl1—Ca1xi | −128.98 (3) |
O2iii—Ca2—P1—Ca2i | 136.54 (4) | Cl1v—Ca1—Cl1—Ca1xi | 51.02 (3) |
O2vii—Ca2—P1—Ca2i | −146.65 (4) | P1vi—Ca1—Cl1—Ca1xi | −135.36 (5) |
O2viii—Ca2—P1—Ca2i | −148.27 (17) | O4—Ca1—Cl1—Ca1x | 83.43 (8) |
O4ix—Ca2—P1—Ca2i | −54.37 (6) | O3—Ca1—Cl1—Ca1x | −75.90 (5) |
O4—Ca2—P1—Ca2i | 50.85 (3) | O3i—Ca1—Cl1—Ca1x | 148.88 (5) |
O4vi—Ca2—P1—Ca2i | −19.89 (4) | O3ii—Ca1—Cl1—Ca1x | 62.22 (4) |
O3iii—Ca2—P1—Ca2i | 137.69 (6) | O3iii—Ca1—Cl1—Ca1x | 9.46 (4) |
O3viii—Ca2—P1—Ca2i | 50.08 (4) | Cl1i—Ca1—Cl1—Ca1x | −51.02 (3) |
O3vii—Ca2—P1—Ca2i | −75.79 (3) | O2—Ca1—Cl1—Ca1x | −146.16 (3) |
P1vi—Ca2—P1—Ca2i | 47.280 (8) | P1—Ca1—Cl1—Ca1x | 36.34 (3) |
P1ix—Ca2—P1—Ca2i | −47.280 (8) | Cl1iv—Ca1—Cl1—Ca1x | 128.98 (3) |
O2iii—Ca2—P1—Ca1ix | −143.67 (4) | Cl1v—Ca1—Cl1—Ca1x | −51.02 (3) |
O2vii—Ca2—P1—Ca1ix | −66.86 (4) | P1vi—Ca1—Cl1—Ca1x | 122.61 (6) |
O2viii—Ca2—P1—Ca1ix | −68.49 (17) | O4—Ca1—Cl1—Ca1xiv | −3.84 (8) |
O4ix—Ca2—P1—Ca1ix | 25.42 (6) | O3—Ca1—Cl1—Ca1xiv | −163.18 (5) |
O4—Ca2—P1—Ca1ix | 130.63 (4) | O3i—Ca1—Cl1—Ca1xiv | 61.60 (4) |
O4vi—Ca2—P1—Ca1ix | 59.89 (4) | O3ii—Ca1—Cl1—Ca1xiv | −25.06 (3) |
O3iii—Ca2—P1—Ca1ix | −142.53 (6) | O3iii—Ca1—Cl1—Ca1xiv | −77.82 (3) |
O3viii—Ca2—P1—Ca1ix | 129.87 (4) | Cl1i—Ca1—Cl1—Ca1xiv | −138.294 (17) |
O3vii—Ca2—P1—Ca1ix | 4.00 (3) | O2—Ca1—Cl1—Ca1xiv | 126.56 (2) |
P1vi—Ca2—P1—Ca1ix | 127.066 (12) | P1—Ca1—Cl1—Ca1xiv | −50.938 (15) |
P1ix—Ca2—P1—Ca1ix | 32.506 (12) | Cl1iv—Ca1—Cl1—Ca1xiv | 41.706 (18) |
O2iii—Ca2—P1—Ca1x | −3.71 (5) | Cl1v—Ca1—Cl1—Ca1xiv | −138.294 (17) |
O2vii—Ca2—P1—Ca1x | 73.10 (5) | P1vi—Ca1—Cl1—Ca1xiv | 35.33 (5) |
O2viii—Ca2—P1—Ca1x | 71.48 (17) | O4—Ca1—Cl1—Ca1iv | −45.55 (7) |
O4ix—Ca2—P1—Ca1x | 165.38 (7) | O3—Ca1—Cl1—Ca1iv | 155.12 (5) |
O4—Ca2—P1—Ca1x | −89.40 (5) | O3i—Ca1—Cl1—Ca1iv | 19.90 (4) |
O4vi—Ca2—P1—Ca1x | −160.14 (5) | O3ii—Ca1—Cl1—Ca1iv | −66.77 (3) |
O3iii—Ca2—P1—Ca1x | −2.56 (6) | O3iii—Ca1—Cl1—Ca1iv | −119.52 (3) |
O3viii—Ca2—P1—Ca1x | −90.17 (4) | Cl1i—Ca1—Cl1—Ca1iv | 180.0000 (10) |
O3vii—Ca2—P1—Ca1x | 143.96 (4) | O2—Ca1—Cl1—Ca1iv | 84.859 (18) |
P1vi—Ca2—P1—Ca1x | −92.97 (4) | P1—Ca1—Cl1—Ca1iv | −92.644 (8) |
P1ix—Ca2—P1—Ca1x | 172.47 (3) | Cl1iv—Ca1—Cl1—Ca1iv | 0 |
O4—Ca1—O2—P1xi | 180 | Cl1v—Ca1—Cl1—Ca1iv | 180.0000 (10) |
O3—Ca1—O2—P1xi | −99.16 (4) | P1vi—Ca1—Cl1—Ca1iv | −6.37 (5) |
O3i—Ca1—O2—P1xi | 99.16 (4) | O4—Ca1—Cl1—Ca1xv | −87.26 (7) |
O3ii—Ca1—O2—P1xi | 94.58 (9) | O3—Ca1—Cl1—Ca1xv | 113.41 (5) |
O3iii—Ca1—O2—P1xi | −94.58 (9) | O3i—Ca1—Cl1—Ca1xv | −21.81 (4) |
Cl1—Ca1—O2—P1xi | 28.29 (3) | O3ii—Ca1—Cl1—Ca1xv | −108.47 (4) |
Cl1i—Ca1—O2—P1xi | −28.29 (3) | O3iii—Ca1—Cl1—Ca1xv | −161.23 (3) |
Cl1iv—Ca1—O2—P1xi | 40.37 (2) | Cl1i—Ca1—Cl1—Ca1xv | 138.294 (17) |
Cl1v—Ca1—O2—P1xi | −40.37 (2) | O2—Ca1—Cl1—Ca1xv | 43.15 (3) |
O4—Ca1—O2—Ca2viii | −44.24 (3) | P1—Ca1—Cl1—Ca1xv | −134.35 (2) |
O3—Ca1—O2—Ca2viii | 36.60 (4) | Cl1iv—Ca1—Cl1—Ca1xv | −41.706 (18) |
O3i—Ca1—O2—Ca2viii | −125.08 (6) | Cl1v—Ca1—Cl1—Ca1xv | 138.294 (17) |
O3ii—Ca1—O2—Ca2viii | −129.65 (8) | P1vi—Ca1—Cl1—Ca1xv | −48.08 (5) |
O3iii—Ca1—O2—Ca2viii | 41.18 (11) |
Symmetry codes: (i) x, y, −z+1/2; (ii) x−y+1, x+1, z+1/2; (iii) x−y+1, x+1, −z; (iv) −x, −y+2, −z+1; (v) −x, −y+2, z−1/2; (vi) −y+1, x−y+1, z; (vii) y, −x+y, −z; (viii) −x, −y+1, −z; (ix) −x+y, −x+1, z; (x) −y+1, x−y+2, z; (xi) −x+y−1, −x+1, z; (xii) −x, −y+1, z+1/2; (xiii) y−1, −x+y, −z; (xiv) x−y+1, x+1, −z+1; (xv) y−1, −x+y, −z+1. |
3(O4P)·Cl·5(Ca) | Dx = 3.187 Mg m−3 |
Mr = 520.76 | Mo Kα radiation, λ = 0.7107 Å |
Trigonal, P63/m | Cell parameters from 2751 reflections |
Hall symbol: -P 6c | θ = 3.9–26.3° |
a = 9.6368 (2) Å | µ = 3.23 mm−1 |
c = 6.7482 (2) Å | T = 100 K |
V = 542.73 (2) Å3 | Prism, colourless |
Z = 2 | 0.34 × 0.02 × 0.02 mm |
F(000) = 516 |
BRUKER APPEX-II CCD diffractometer | 400 independent reflections |
Radiation source: fine-focus sealed tube | 354 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.037 |
ω and phi scans | θmax = 26.3°, θmin = 2.4° |
Absorption correction: multi-scan BRUKER SADABS | h = −12→10 |
Tmin = 0.829, Tmax = 1 | k = −11→12 |
7462 measured reflections | l = −8→8 |
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.016 | w = 1/[σ2(Fo2) + (0.0132P)2 + 0.7087P] where P = (Fo2 + 2Fc2)/3 |
wR(F2) = 0.038 | (Δ/σ)max < 0.001 |
S = 1.10 | Δρmax = 0.37 e Å−3 |
400 reflections | Δρmin = −0.36 e Å−3 |
41 parameters | Extinction correction: SHELXL, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
0 restraints | Extinction coefficient: 0.0040 (8) |
3(O4P)·Cl·5(Ca) | Z = 2 |
Mr = 520.76 | Mo Kα radiation |
Trigonal, P63/m | µ = 3.23 mm−1 |
a = 9.6368 (2) Å | T = 100 K |
c = 6.7482 (2) Å | 0.34 × 0.02 × 0.02 mm |
V = 542.73 (2) Å3 |
BRUKER APPEX-II CCD diffractometer | 400 independent reflections |
Absorption correction: multi-scan BRUKER SADABS | 354 reflections with I > 2σ(I) |
Tmin = 0.829, Tmax = 1 | Rint = 0.037 |
7462 measured reflections |
R[F2 > 2σ(F2)] = 0.016 | 41 parameters |
wR(F2) = 0.038 | 0 restraints |
S = 1.10 | Δρmax = 0.37 e Å−3 |
400 reflections | Δρmin = −0.36 e Å−3 |
Geometry. All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell s.u.'s are taken into account individually in the estimation of s.u.'s in distances, angles and torsion angles; correlations between s.u.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > 2σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Ca1 | 0.00586 (6) | 0.74549 (6) | 0.25 | 0.00556 (17) | |
Ca2 | 0.3333 | 0.6667 | −0.00350 (10) | 0.00608 (19) | |
P1 | 0.37497 (8) | 0.96726 (8) | 0.25 | 0.00425 (18) | |
O2 | −0.3439 (2) | 0.5076 (2) | 0.25 | 0.0077 (4) | |
O3 | −0.08685 (16) | 0.64681 (18) | −0.0666 (2) | 0.0123 (3) | |
O4 | 0.1279 (2) | 0.5929 (2) | 0.25 | 0.0084 (4) | |
Cl1 | 0 | 1 | 0.4414 (3) | 0.0148 (5) | 0.5 |
U11 | U22 | U33 | U12 | U13 | U23 | |
Ca1 | 0.0067 (3) | 0.0064 (3) | 0.0045 (3) | 0.0040 (2) | 0 | 0 |
Ca2 | 0.0073 (2) | 0.0073 (2) | 0.0037 (3) | 0.00364 (12) | 0 | 0 |
P1 | 0.0039 (3) | 0.0038 (3) | 0.0046 (3) | 0.0016 (3) | 0 | 0 |
O2 | 0.0091 (9) | 0.0076 (10) | 0.0085 (10) | 0.0058 (8) | 0 | 0 |
O3 | 0.0089 (7) | 0.0203 (8) | 0.0098 (7) | 0.0090 (6) | −0.0031 (6) | −0.0090 (6) |
O4 | 0.0054 (9) | 0.0057 (10) | 0.0137 (10) | 0.0024 (8) | 0 | 0 |
Cl1 | 0.0087 (4) | 0.0087 (4) | 0.0270 (13) | 0.0044 (2) | 0 | 0 |
Ca1—O4 | 2.2971 (19) | Ca2—P1vi | 3.2119 (6) |
Ca1—O3 | 2.3277 (14) | Ca2—P1ix | 3.2119 (6) |
Ca1—O3i | 2.3277 (14) | P1—O3iii | 1.5340 (14) |
Ca1—O3ii | 2.5273 (15) | P1—O3ii | 1.5340 (14) |
Ca1—O3iii | 2.5273 (15) | P1—O2x | 1.534 (2) |
Ca1—Cl1 | 2.7973 (9) | P1—O4ix | 1.5456 (19) |
Ca1—Cl1i | 2.7973 (9) | P1—Ca2i | 3.2119 (6) |
Ca1—O2 | 2.981 (2) | P1—Ca1ix | 3.3920 (9) |
Ca1—P1 | 3.1013 (9) | O2—P1xi | 1.5341 (19) |
Ca1—Cl1iv | 3.2397 (12) | O2—Ca2viii | 2.4021 (14) |
Ca1—Cl1v | 3.2397 (12) | O2—Ca2xii | 2.4021 (14) |
Ca1—P1vi | 3.3920 (9) | O3—P1xiii | 1.5340 (14) |
Ca2—O2iii | 2.4021 (14) | O3—Ca1xiii | 2.5273 (15) |
Ca2—O2vii | 2.4021 (14) | O3—Ca2viii | 2.7958 (15) |
Ca2—O2viii | 2.4021 (14) | O4—P1vi | 1.5456 (19) |
Ca2—O4ix | 2.4377 (14) | O4—Ca2i | 2.4377 (14) |
Ca2—O4 | 2.4377 (14) | Cl1—Cl1iv | 0.791 (3) |
Ca2—O4vi | 2.4377 (14) | Cl1—Ca1xi | 2.7973 (9) |
Ca2—O3iii | 2.7958 (15) | Cl1—Ca1x | 2.7973 (9) |
Ca2—O3viii | 2.7958 (15) | Cl1—Ca1xiv | 3.2397 (12) |
Ca2—O3vii | 2.7958 (15) | Cl1—Ca1iv | 3.2397 (12) |
Ca2—P1 | 3.2119 (6) | Cl1—Ca1xv | 3.2397 (12) |
O4—Ca1—O3 | 87.32 (4) | O2vii—Ca2—P1 | 88.52 (4) |
O4—Ca1—O3i | 87.32 (4) | O2viii—Ca2—P1 | 165.85 (4) |
O3—Ca1—O3i | 133.25 (8) | O4ix—Ca2—P1 | 27.66 (4) |
O4—Ca1—O3ii | 75.31 (5) | O4—Ca2—P1 | 66.82 (4) |
O3—Ca1—O3ii | 140.02 (6) | O4vi—Ca2—P1 | 99.09 (4) |
O3i—Ca1—O3ii | 82.38 (3) | O3iii—Ca2—P1 | 28.52 (3) |
O4—Ca1—O3iii | 75.31 (5) | O3viii—Ca2—P1 | 122.67 (3) |
O3—Ca1—O3iii | 82.38 (3) | O3vii—Ca2—P1 | 93.91 (3) |
O3i—Ca1—O3iii | 140.02 (6) | O2iii—Ca2—P1vi | 88.52 (4) |
O3ii—Ca1—O3iii | 58.63 (6) | O2vii—Ca2—P1vi | 165.85 (4) |
O4—Ca1—Cl1 | 143.38 (4) | O2viii—Ca2—P1vi | 99.36 (4) |
O3—Ca1—Cl1 | 127.59 (5) | O4ix—Ca2—P1vi | 99.09 (4) |
O3i—Ca1—Cl1 | 76.26 (5) | O4—Ca2—P1vi | 27.66 (4) |
O3ii—Ca1—Cl1 | 70.27 (4) | O4vi—Ca2—P1vi | 66.82 (4) |
O3iii—Ca1—Cl1 | 96.57 (4) | O3iii—Ca2—P1vi | 93.91 (3) |
O4—Ca1—Cl1i | 143.38 (4) | O3viii—Ca2—P1vi | 28.52 (3) |
O3—Ca1—Cl1i | 76.26 (5) | O3vii—Ca2—P1vi | 122.67 (3) |
O3i—Ca1—Cl1i | 127.59 (5) | P1—Ca2—P1vi | 94.272 (16) |
O3ii—Ca1—Cl1i | 96.57 (4) | O2iii—Ca2—P1ix | 165.85 (4) |
O3iii—Ca1—Cl1i | 70.27 (4) | O2vii—Ca2—P1ix | 99.36 (4) |
Cl1—Ca1—Cl1i | 54.98 (6) | O2viii—Ca2—P1ix | 88.52 (4) |
O4—Ca1—O2 | 104.59 (6) | O4ix—Ca2—P1ix | 66.82 (4) |
O3—Ca1—O2 | 68.31 (4) | O4—Ca2—P1ix | 99.09 (4) |
O3i—Ca1—O2 | 68.31 (4) | O4vi—Ca2—P1ix | 27.66 (4) |
O3ii—Ca1—O2 | 150.60 (3) | O3iii—Ca2—P1ix | 122.67 (3) |
O3iii—Ca1—O2 | 150.60 (3) | O3viii—Ca2—P1ix | 93.91 (3) |
Cl1—Ca1—O2 | 99.40 (4) | O3vii—Ca2—P1ix | 28.52 (3) |
Cl1i—Ca1—O2 | 99.40 (4) | P1—Ca2—P1ix | 94.272 (16) |
O4—Ca1—P1 | 70.31 (5) | P1vi—Ca2—P1ix | 94.272 (16) |
O3—Ca1—P1 | 110.81 (4) | O3iii—P1—O3ii | 107.54 (12) |
O3i—Ca1—P1 | 110.81 (4) | O3iii—P1—O2x | 112.11 (7) |
O3ii—Ca1—P1 | 29.44 (3) | O3ii—P1—O2x | 112.11 (7) |
O3iii—Ca1—P1 | 29.44 (3) | O3iii—P1—O4ix | 106.75 (7) |
Cl1—Ca1—P1 | 85.112 (17) | O3ii—P1—O4ix | 106.75 (7) |
Cl1i—Ca1—P1 | 85.112 (17) | O2x—P1—O4ix | 111.25 (11) |
O2—Ca1—P1 | 174.90 (4) | O3iii—P1—Ca1 | 54.06 (6) |
O4—Ca1—Cl1iv | 133.87 (3) | O3ii—P1—Ca1 | 54.06 (6) |
O3—Ca1—Cl1iv | 138.68 (4) | O2x—P1—Ca1 | 136.33 (8) |
O3i—Ca1—Cl1iv | 64.58 (4) | O4ix—P1—Ca1 | 112.43 (8) |
O3ii—Ca1—Cl1iv | 65.73 (3) | O3iii—P1—Ca2 | 60.50 (6) |
O3iii—Ca1—Cl1iv | 102.62 (4) | O3ii—P1—Ca2 | 111.52 (6) |
Cl1—Ca1—Cl1iv | 12.52 (5) | O2x—P1—Ca2 | 135.65 (5) |
Cl1i—Ca1—Cl1iv | 67.501 (14) | O4ix—P1—Ca2 | 47.07 (5) |
O2—Ca1—Cl1iv | 98.11 (3) | Ca1—P1—Ca2 | 78.197 (16) |
P1—Ca1—Cl1iv | 85.781 (15) | O3iii—P1—Ca2i | 111.52 (6) |
O4—Ca1—Cl1v | 133.87 (3) | O3ii—P1—Ca2i | 60.50 (6) |
O3—Ca1—Cl1v | 64.58 (4) | O2x—P1—Ca2i | 135.65 (5) |
O3i—Ca1—Cl1v | 138.68 (4) | O4ix—P1—Ca2i | 47.07 (5) |
O3ii—Ca1—Cl1v | 102.62 (4) | Ca1—P1—Ca2i | 78.197 (16) |
O3iii—Ca1—Cl1v | 65.73 (3) | Ca2—P1—Ca2i | 64.36 (2) |
Cl1—Ca1—Cl1v | 67.501 (14) | O3iii—P1—Ca1ix | 122.06 (6) |
Cl1i—Ca1—Cl1v | 12.52 (5) | O3ii—P1—Ca1ix | 122.06 (6) |
O2—Ca1—Cl1v | 98.11 (3) | O2x—P1—Ca1ix | 76.52 (8) |
P1—Ca1—Cl1v | 85.781 (15) | Ca1—P1—Ca1ix | 147.15 (3) |
Cl1iv—Ca1—Cl1v | 80.02 (5) | Ca2—P1—Ca1ix | 74.119 (15) |
O4—Ca1—P1vi | 22.54 (5) | Ca2i—P1—Ca1ix | 74.119 (15) |
O3—Ca1—P1vi | 78.80 (4) | O3iii—P1—Ca1x | 80.29 (6) |
O3i—Ca1—P1vi | 78.80 (4) | O3ii—P1—Ca1x | 80.29 (6) |
O3ii—Ca1—P1vi | 94.91 (4) | O2x—P1—Ca1x | 56.13 (7) |
O3iii—Ca1—P1vi | 94.91 (4) | O4ix—P1—Ca1x | 167.38 (8) |
Cl1—Ca1—P1vi | 152.39 (3) | Ca1—P1—Ca1x | 80.19 (2) |
Cl1i—Ca1—P1vi | 152.39 (3) | Ca2—P1—Ca1x | 140.753 (16) |
O2—Ca1—P1vi | 82.05 (4) | Ca2i—P1—Ca1x | 140.753 (16) |
P1—Ca1—P1vi | 92.85 (3) | Ca1ix—P1—Ca1x | 132.66 (3) |
Cl1iv—Ca1—P1vi | 139.92 (2) | P1xi—O2—Ca2viii | 133.51 (5) |
Cl1v—Ca1—P1vi | 139.92 (2) | P1xi—O2—Ca2xii | 133.51 (5) |
O2iii—Ca2—O2vii | 77.33 (5) | Ca2viii—O2—Ca2xii | 87.65 (7) |
O2iii—Ca2—O2viii | 77.33 (5) | P1xi—O2—Ca1 | 98.57 (9) |
O2vii—Ca2—O2viii | 77.33 (5) | Ca2viii—O2—Ca1 | 96.36 (5) |
O2iii—Ca2—O4ix | 126.45 (6) | Ca2xii—O2—Ca1 | 96.36 (5) |
O2vii—Ca2—O4ix | 89.81 (4) | P1xiii—O3—Ca1 | 138.91 (8) |
O2viii—Ca2—O4ix | 150.11 (6) | P1xiii—O3—Ca1xiii | 96.50 (7) |
O2iii—Ca2—O4 | 89.81 (4) | Ca1—O3—Ca1xiii | 119.18 (6) |
O2vii—Ca2—O4 | 150.11 (6) | P1xiii—O3—Ca2viii | 90.98 (7) |
O2viii—Ca2—O4 | 126.45 (6) | Ca1—O3—Ca2viii | 103.37 (6) |
O4ix—Ca2—O4 | 76.19 (5) | Ca1xiii—O3—Ca2viii | 96.73 (5) |
O2iii—Ca2—O4vi | 150.11 (6) | P1vi—O4—Ca1 | 122.74 (11) |
O2vii—Ca2—O4vi | 126.45 (6) | P1vi—O4—Ca2i | 105.27 (7) |
O2viii—Ca2—O4vi | 89.81 (4) | Ca1—O4—Ca2i | 114.48 (6) |
O4ix—Ca2—O4vi | 76.19 (5) | P1vi—O4—Ca2 | 105.27 (7) |
O4—Ca2—O4vi | 76.19 (5) | Ca1—O4—Ca2 | 114.48 (6) |
O2iii—Ca2—O3iii | 70.84 (5) | Ca2i—O4—Ca2 | 89.14 (7) |
O2vii—Ca2—O3iii | 81.95 (5) | Cl1iv—Cl1—Ca1xi | 117.49 (3) |
O2viii—Ca2—O3iii | 145.07 (5) | Cl1iv—Cl1—Ca1 | 117.49 (3) |
O4ix—Ca2—O3iii | 55.86 (5) | Ca1xi—Cl1—Ca1 | 100.39 (4) |
O4—Ca2—O3iii | 68.30 (5) | Cl1iv—Cl1—Ca1x | 117.49 (3) |
O4vi—Ca2—O3iii | 125.07 (5) | Ca1xi—Cl1—Ca1x | 100.39 (4) |
O2iii—Ca2—O3viii | 81.95 (5) | Ca1—Cl1—Ca1x | 100.39 (4) |
O2vii—Ca2—O3viii | 145.07 (5) | Cl1iv—Cl1—Ca1xiv | 49.99 (2) |
O2viii—Ca2—O3viii | 70.84 (5) | Ca1xi—Cl1—Ca1xiv | 167.48 (5) |
O4ix—Ca2—O3viii | 125.07 (5) | Ca1—Cl1—Ca1xiv | 87.539 (11) |
O4—Ca2—O3viii | 55.86 (5) | Ca1x—Cl1—Ca1xiv | 87.539 (11) |
O4vi—Ca2—O3viii | 68.30 (5) | Cl1iv—Cl1—Ca1iv | 49.99 (2) |
O3iii—Ca2—O3viii | 117.195 (18) | Ca1xi—Cl1—Ca1iv | 87.539 (11) |
O2iii—Ca2—O3vii | 145.07 (5) | Ca1—Cl1—Ca1iv | 167.48 (5) |
O2vii—Ca2—O3vii | 70.84 (5) | Ca1x—Cl1—Ca1iv | 87.539 (11) |
O2viii—Ca2—O3vii | 81.95 (5) | Ca1xiv—Cl1—Ca1iv | 83.11 (4) |
O4ix—Ca2—O3vii | 68.30 (5) | Cl1iv—Cl1—Ca1xv | 49.99 (3) |
O4—Ca2—O3vii | 125.07 (5) | Ca1xi—Cl1—Ca1xv | 87.539 (11) |
O4vi—Ca2—O3vii | 55.86 (5) | Ca1—Cl1—Ca1xv | 87.539 (11) |
O3iii—Ca2—O3vii | 117.195 (18) | Ca1x—Cl1—Ca1xv | 167.48 (5) |
O3viii—Ca2—O3vii | 117.195 (18) | Ca1xiv—Cl1—Ca1xv | 83.11 (4) |
O2iii—Ca2—P1 | 99.36 (4) | Ca1iv—Cl1—Ca1xv | 83.11 (4) |
O4—Ca1—P1—O3iii | 94.93 (7) | O3iii—Ca1—O2—Ca2viii | 41.70 (12) |
O3—Ca1—P1—O3iii | 15.83 (6) | Cl1—Ca1—O2—Ca2viii | 163.73 (5) |
O3i—Ca1—P1—O3iii | 174.04 (10) | Cl1i—Ca1—O2—Ca2viii | 107.93 (5) |
O3ii—Ca1—P1—O3iii | −170.13 (14) | Cl1iv—Ca1—O2—Ca2viii | 176.33 (4) |
Cl1—Ca1—P1—O3iii | −112.67 (8) | Cl1v—Ca1—O2—Ca2viii | 95.34 (5) |
Cl1i—Ca1—P1—O3iii | −57.46 (8) | O4—Ca1—O2—Ca2xii | 44.17 (4) |
Cl1iv—Ca1—P1—O3iii | −125.21 (7) | O3—Ca1—O2—Ca2xii | 125.23 (7) |
Cl1v—Ca1—P1—O3iii | −44.93 (7) | O3i—Ca1—O2—Ca2xii | −36.89 (4) |
P1vi—Ca1—P1—O3iii | 94.93 (7) | O3ii—Ca1—O2—Ca2xii | −41.70 (12) |
O4—Ca1—P1—O3ii | −94.93 (7) | O3iii—Ca1—O2—Ca2xii | 130.04 (8) |
O3—Ca1—P1—O3ii | −174.04 (10) | Cl1—Ca1—O2—Ca2xii | −107.93 (5) |
O3i—Ca1—P1—O3ii | −15.83 (6) | Cl1i—Ca1—O2—Ca2xii | −163.73 (5) |
O3iii—Ca1—P1—O3ii | 170.13 (14) | Cl1iv—Ca1—O2—Ca2xii | −95.34 (5) |
Cl1—Ca1—P1—O3ii | 57.46 (8) | Cl1v—Ca1—O2—Ca2xii | −176.33 (4) |
Cl1i—Ca1—P1—O3ii | 112.67 (8) | P1vi—Ca1—O2—Ca2xii | 44.17 (4) |
Cl1iv—Ca1—P1—O3ii | 44.93 (7) | O4—Ca1—O3—P1xiii | −32.35 (14) |
Cl1v—Ca1—P1—O3ii | 125.21 (7) | O3i—Ca1—O3—P1xiii | −116.14 (12) |
P1vi—Ca1—P1—O3ii | −94.93 (7) | O3ii—Ca1—O3—P1xiii | 30.8 (2) |
O4—Ca1—P1—O2x | 180 | O3iii—Ca1—O3—P1xiii | 43.18 (16) |
O3—Ca1—P1—O2x | 100.90 (4) | Cl1—Ca1—O3—P1xiii | 135.63 (12) |
O3i—Ca1—P1—O2x | −100.90 (4) | Cl1i—Ca1—O3—P1xiii | 114.64 (14) |
O3ii—Ca1—P1—O2x | −85.07 (7) | O2—Ca1—O3—P1xiii | −139.21 (15) |
O3iii—Ca1—P1—O2x | 85.07 (7) | P1—Ca1—O3—P1xiii | 35.40 (15) |
Cl1—Ca1—P1—O2x | −27.60 (3) | Cl1iv—Ca1—O3—P1xiii | 143.64 (11) |
Cl1i—Ca1—P1—O2x | 27.60 (3) | Cl1v—Ca1—O3—P1xiii | 109.87 (14) |
Cl1iv—Ca1—P1—O2x | −40.14 (2) | P1vi—Ca1—O3—P1xiii | −53.39 (13) |
Cl1v—Ca1—P1—O2x | 40.14 (2) | O4—Ca1—O3—Ca1xiii | −179.24 (8) |
P1vi—Ca1—P1—O2x | 180 | O3i—Ca1—O3—Ca1xiii | 96.98 (11) |
O4—Ca1—P1—O4ix | 0 | O3ii—Ca1—O3—Ca1xiii | −116.04 (5) |
O3—Ca1—P1—O4ix | −79.10 (4) | O3iii—Ca1—O3—Ca1xiii | −103.71 (4) |
O3i—Ca1—P1—O4ix | 79.10 (4) | Cl1—Ca1—O3—Ca1xiii | −11.26 (9) |
O3ii—Ca1—P1—O4ix | 94.93 (7) | Cl1i—Ca1—O3—Ca1xiii | −32.24 (6) |
O3iii—Ca1—P1—O4ix | −94.93 (7) | O2—Ca1—O3—Ca1xiii | 73.91 (7) |
Cl1—Ca1—P1—O4ix | 152.40 (3) | P1—Ca1—O3—Ca1xiii | −111.48 (5) |
Cl1i—Ca1—P1—O4ix | −152.40 (3) | Cl1iv—Ca1—O3—Ca1xiii | −3.24 (11) |
Cl1iv—Ca1—P1—O4ix | 139.86 (2) | Cl1v—Ca1—O3—Ca1xiii | −37.01 (5) |
Cl1v—Ca1—P1—O4ix | −139.86 (2) | P1vi—Ca1—O3—Ca1xiii | 159.72 (7) |
P1vi—Ca1—P1—O4ix | 0 | O4—Ca1—O3—Ca2viii | 75.06 (6) |
O4—Ca1—P1—Ca2 | 32.964 (11) | O3i—Ca1—O3—Ca2viii | −8.73 (12) |
O3—Ca1—P1—Ca2 | −46.14 (4) | O3ii—Ca1—O3—Ca2viii | 138.26 (9) |
O3i—Ca1—P1—Ca2 | 112.07 (4) | O3iii—Ca1—O3—Ca2viii | 150.59 (5) |
O3ii—Ca1—P1—Ca2 | 127.90 (7) | Cl1—Ca1—O3—Ca2viii | −116.96 (5) |
O3iii—Ca1—P1—Ca2 | −61.97 (7) | Cl1i—Ca1—O3—Ca2viii | −137.95 (4) |
Cl1—Ca1—P1—Ca2 | −174.64 (3) | O2—Ca1—O3—Ca2viii | −31.79 (5) |
Cl1i—Ca1—P1—Ca2 | −119.43 (3) | P1—Ca1—O3—Ca2viii | 142.81 (3) |
Cl1iv—Ca1—P1—Ca2 | 172.83 (3) | Cl1iv—Ca1—O3—Ca2viii | −108.94 (6) |
Cl1v—Ca1—P1—Ca2 | −106.90 (3) | Cl1v—Ca1—O3—Ca2viii | −142.72 (5) |
P1vi—Ca1—P1—Ca2 | 32.964 (11) | P1vi—Ca1—O3—Ca2viii | 54.02 (4) |
O4—Ca1—P1—Ca2i | −32.964 (11) | O3—Ca1—O4—P1vi | −66.77 (4) |
O3—Ca1—P1—Ca2i | −112.07 (4) | O3i—Ca1—O4—P1vi | 66.77 (4) |
O3i—Ca1—P1—Ca2i | 46.14 (4) | O3ii—Ca1—O4—P1vi | 149.59 (3) |
O3ii—Ca1—P1—Ca2i | 61.97 (7) | O3iii—Ca1—O4—P1vi | −149.59 (3) |
O3iii—Ca1—P1—Ca2i | −127.90 (7) | Cl1—Ca1—O4—P1vi | 129.29 (7) |
Cl1—Ca1—P1—Ca2i | 119.43 (3) | Cl1i—Ca1—O4—P1vi | −129.29 (7) |
Cl1i—Ca1—P1—Ca2i | 174.64 (3) | O2—Ca1—O4—P1vi | 0 |
Cl1iv—Ca1—P1—Ca2i | 106.90 (3) | P1—Ca1—O4—P1vi | 180 |
Cl1v—Ca1—P1—Ca2i | −172.82 (3) | Cl1iv—Ca1—O4—P1vi | 116.90 (5) |
P1vi—Ca1—P1—Ca2i | −32.964 (11) | Cl1v—Ca1—O4—P1vi | −116.90 (5) |
O4—Ca1—P1—Ca1ix | 0 | O3—Ca1—O4—Ca2i | 163.68 (7) |
O3—Ca1—P1—Ca1ix | −79.10 (4) | O3i—Ca1—O4—Ca2i | −62.78 (7) |
O3i—Ca1—P1—Ca1ix | 79.10 (4) | O3ii—Ca1—O4—Ca2i | 20.04 (6) |
O3ii—Ca1—P1—Ca1ix | 94.93 (7) | O3iii—Ca1—O4—Ca2i | 80.86 (7) |
O3iii—Ca1—P1—Ca1ix | −94.93 (7) | Cl1—Ca1—O4—Ca2i | −0.26 (11) |
Cl1—Ca1—P1—Ca1ix | 152.40 (3) | Cl1i—Ca1—O4—Ca2i | 101.16 (5) |
Cl1i—Ca1—P1—Ca1ix | −152.40 (3) | O2—Ca1—O4—Ca2i | −129.55 (6) |
Cl1iv—Ca1—P1—Ca1ix | 139.86 (2) | P1—Ca1—O4—Ca2i | 50.45 (6) |
Cl1v—Ca1—P1—Ca1ix | −139.86 (2) | Cl1iv—Ca1—O4—Ca2i | −12.65 (10) |
P1vi—Ca1—P1—Ca1ix | 0 | Cl1v—Ca1—O4—Ca2i | 113.55 (3) |
O4—Ca1—P1—Ca1x | 180 | P1vi—Ca1—O4—Ca2i | −129.55 (6) |
O3—Ca1—P1—Ca1x | 100.90 (4) | O3—Ca1—O4—Ca2 | 62.78 (7) |
O3i—Ca1—P1—Ca1x | −100.90 (4) | O3i—Ca1—O4—Ca2 | −163.68 (7) |
O3ii—Ca1—P1—Ca1x | −85.07 (7) | O3ii—Ca1—O4—Ca2 | −80.86 (7) |
O3iii—Ca1—P1—Ca1x | 85.07 (7) | O3iii—Ca1—O4—Ca2 | −20.04 (6) |
Cl1—Ca1—P1—Ca1x | −27.60 (3) | Cl1—Ca1—O4—Ca2 | −101.16 (5) |
Cl1i—Ca1—P1—Ca1x | 27.60 (3) | Cl1i—Ca1—O4—Ca2 | 0.26 (11) |
Cl1iv—Ca1—P1—Ca1x | −40.14 (2) | O2—Ca1—O4—Ca2 | 129.55 (6) |
Cl1v—Ca1—P1—Ca1x | 40.14 (2) | P1—Ca1—O4—Ca2 | −50.45 (6) |
P1vi—Ca1—P1—Ca1x | 180 | Cl1iv—Ca1—O4—Ca2 | −113.55 (3) |
O2iii—Ca2—P1—O3iii | −1.14 (8) | Cl1v—Ca1—O4—Ca2 | 12.65 (10) |
O2vii—Ca2—P1—O3iii | 75.77 (8) | P1vi—Ca1—O4—Ca2 | 129.55 (6) |
O2viii—Ca2—P1—O3iii | 74.06 (19) | O2iii—Ca2—O4—P1vi | 87.17 (8) |
O4ix—Ca2—P1—O3iii | 168.19 (10) | O2vii—Ca2—O4—P1vi | 150.70 (9) |
O4—Ca2—P1—O3iii | −86.88 (7) | O2viii—Ca2—O4—P1vi | 13.14 (10) |
O4vi—Ca2—P1—O3iii | −157.52 (8) | O4ix—Ca2—O4—P1vi | −145.05 (8) |
O3viii—Ca2—P1—O3iii | −87.53 (3) | O4vi—Ca2—O4—P1vi | −66.16 (10) |
O3vii—Ca2—P1—O3iii | 146.45 (7) | O3iii—Ca2—O4—P1vi | 156.57 (8) |
P1vi—Ca2—P1—O3iii | −90.34 (7) | O3viii—Ca2—O4—P1vi | 6.78 (6) |
P1ix—Ca2—P1—O3iii | 175.04 (7) | O3vii—Ca2—O4—P1vi | −94.67 (8) |
O2iii—Ca2—P1—O3ii | 97.45 (8) | P1—Ca2—O4—P1vi | −172.56 (8) |
O2vii—Ca2—P1—O3ii | 174.35 (8) | P1ix—Ca2—O4—P1vi | −81.78 (6) |
O2viii—Ca2—P1—O3ii | 172.64 (18) | O2iii—Ca2—O4—Ca1 | −50.58 (7) |
O4ix—Ca2—P1—O3ii | −93.23 (10) | O2vii—Ca2—O4—Ca1 | 12.95 (14) |
O4—Ca2—P1—O3ii | 11.70 (8) | O2viii—Ca2—O4—Ca1 | −124.61 (7) |
O4vi—Ca2—P1—O3ii | −58.94 (8) | O4ix—Ca2—O4—Ca1 | 77.20 (10) |
O3iii—Ca2—P1—O3ii | 98.58 (12) | O4vi—Ca2—O4—Ca1 | 156.09 (8) |
O3viii—Ca2—P1—O3ii | 11.05 (10) | O3iii—Ca2—O4—Ca1 | 18.81 (5) |
O3vii—Ca2—P1—O3ii | −114.97 (7) | O3viii—Ca2—O4—Ca1 | −130.97 (8) |
P1vi—Ca2—P1—O3ii | 8.24 (7) | O3vii—Ca2—O4—Ca1 | 127.57 (5) |
P1ix—Ca2—P1—O3ii | −86.38 (7) | P1—Ca2—O4—Ca1 | 49.69 (5) |
O2iii—Ca2—P1—O2x | −93.42 (11) | P1vi—Ca2—O4—Ca1 | −137.75 (11) |
O2vii—Ca2—P1—O2x | −16.51 (12) | P1ix—Ca2—O4—Ca1 | 140.46 (5) |
O2viii—Ca2—P1—O2x | −18.22 (16) | O2iii—Ca2—O4—Ca2i | −167.22 (6) |
O4ix—Ca2—P1—O2x | 75.90 (12) | O2vii—Ca2—O4—Ca2i | −103.70 (10) |
O4—Ca2—P1—O2x | −179.17 (10) | O2viii—Ca2—O4—Ca2i | 118.74 (6) |
O4vi—Ca2—P1—O2x | 110.20 (10) | O4ix—Ca2—O4—Ca2i | −39.445 (16) |
O3iii—Ca2—P1—O2x | −92.28 (10) | O4vi—Ca2—O4—Ca2i | 39.445 (16) |
O3viii—Ca2—P1—O2x | −179.81 (9) | O3iii—Ca2—O4—Ca2i | −97.83 (6) |
O3vii—Ca2—P1—O2x | 54.17 (9) | O3viii—Ca2—O4—Ca2i | 112.39 (7) |
P1vi—Ca2—P1—O2x | 177.38 (9) | O3vii—Ca2—O4—Ca2i | 10.93 (8) |
P1ix—Ca2—P1—O2x | 82.76 (9) | P1—Ca2—O4—Ca2i | −66.95 (4) |
O2iii—Ca2—P1—O4ix | −169.32 (8) | P1vi—Ca2—O4—Ca2i | 105.60 (9) |
O2vii—Ca2—P1—O4ix | −92.42 (8) | P1ix—Ca2—O4—Ca2i | 23.82 (5) |
O2viii—Ca2—P1—O4ix | −94.13 (19) | O4—Ca1—Cl1—Cl1iv | −45.55 (8) |
O4—Ca2—P1—O4ix | 104.93 (11) | O3—Ca1—Cl1—Cl1iv | 154.86 (5) |
O4vi—Ca2—P1—O4ix | 34.29 (8) | O3i—Ca1—Cl1—Cl1iv | 20.27 (4) |
O3iii—Ca2—P1—O4ix | −168.19 (10) | O3ii—Ca1—Cl1—Cl1iv | −66.44 (4) |
O3viii—Ca2—P1—O4ix | 104.28 (8) | O3iii—Ca1—Cl1—Cl1iv | −119.71 (3) |
O3vii—Ca2—P1—O4ix | −21.74 (8) | Cl1i—Ca1—Cl1—Cl1iv | 180.0000 (10) |
P1vi—Ca2—P1—O4ix | 101.47 (7) | O2—Ca1—Cl1—Cl1iv | 85.06 (2) |
P1ix—Ca2—P1—O4ix | 6.86 (7) | P1—Ca1—Cl1—Cl1iv | −92.551 (10) |
O2iii—Ca2—P1—Ca1 | 54.07 (4) | Cl1v—Ca1—Cl1—Cl1iv | 180.0000 (10) |
O2vii—Ca2—P1—Ca1 | 130.97 (4) | P1vi—Ca1—Cl1—Cl1iv | −5.75 (5) |
O2viii—Ca2—P1—Ca1 | 129.26 (18) | O4—Ca1—Cl1—Ca1xi | −174.19 (7) |
O4ix—Ca2—P1—Ca1 | −136.61 (7) | O3—Ca1—Cl1—Ca1xi | 26.22 (6) |
O4—Ca2—P1—Ca1 | −31.68 (4) | O3i—Ca1—Cl1—Ca1xi | −108.37 (5) |
O4vi—Ca2—P1—Ca1 | −102.32 (4) | O3ii—Ca1—Cl1—Ca1xi | 164.92 (5) |
O3iii—Ca2—P1—Ca1 | 55.20 (6) | O3iii—Ca1—Cl1—Ca1xi | 111.64 (4) |
O3viii—Ca2—P1—Ca1 | −32.33 (4) | Cl1i—Ca1—Cl1—Ca1xi | 51.36 (3) |
O3vii—Ca2—P1—Ca1 | −158.35 (3) | O2—Ca1—Cl1—Ca1xi | −43.59 (4) |
P1vi—Ca2—P1—Ca1 | −35.136 (14) | P1—Ca1—Cl1—Ca1xi | 138.80 (3) |
P1ix—Ca2—P1—Ca1 | −129.752 (13) | Cl1iv—Ca1—Cl1—Ca1xi | −128.64 (3) |
O2iii—Ca2—P1—Ca2i | 136.51 (4) | Cl1v—Ca1—Cl1—Ca1xi | 51.36 (3) |
O2vii—Ca2—P1—Ca2i | −146.58 (4) | P1vi—Ca1—Cl1—Ca1xi | −134.40 (6) |
O2viii—Ca2—P1—Ca2i | −148.29 (17) | O4—Ca1—Cl1—Ca1x | 83.10 (9) |
O4ix—Ca2—P1—Ca2i | −54.17 (7) | O3—Ca1—Cl1—Ca1x | −76.49 (5) |
O4—Ca2—P1—Ca2i | 50.77 (4) | O3i—Ca1—Cl1—Ca1x | 148.92 (5) |
O4vi—Ca2—P1—Ca2i | −19.87 (4) | O3ii—Ca1—Cl1—Ca1x | 62.21 (4) |
O3iii—Ca2—P1—Ca2i | 137.65 (7) | O3iii—Ca1—Cl1—Ca1x | 8.93 (5) |
O3viii—Ca2—P1—Ca2i | 50.12 (4) | Cl1i—Ca1—Cl1—Ca1x | −51.36 (3) |
O3vii—Ca2—P1—Ca2i | −75.90 (3) | O2—Ca1—Cl1—Ca1x | −146.30 (3) |
P1vi—Ca2—P1—Ca2i | 47.308 (9) | P1—Ca1—Cl1—Ca1x | 36.09 (3) |
P1ix—Ca2—P1—Ca2i | −47.308 (9) | Cl1iv—Ca1—Cl1—Ca1x | 128.64 (3) |
O2iii—Ca2—P1—Ca1ix | −143.80 (4) | Cl1v—Ca1—Cl1—Ca1x | −51.36 (3) |
O2vii—Ca2—P1—Ca1ix | −66.90 (4) | P1vi—Ca1—Cl1—Ca1x | 122.89 (6) |
O2viii—Ca2—P1—Ca1ix | −68.61 (18) | O4—Ca1—Cl1—Ca1xiv | −3.95 (8) |
O4ix—Ca2—P1—Ca1ix | 25.52 (7) | O3—Ca1—Cl1—Ca1xiv | −163.54 (5) |
O4—Ca2—P1—Ca1ix | 130.45 (4) | O3i—Ca1—Cl1—Ca1xiv | 61.88 (4) |
O4vi—Ca2—P1—Ca1ix | 59.81 (4) | O3ii—Ca1—Cl1—Ca1xiv | −24.84 (4) |
O3iii—Ca2—P1—Ca1ix | −142.67 (6) | O3iii—Ca1—Cl1—Ca1xiv | −78.11 (4) |
O3viii—Ca2—P1—Ca1ix | 129.80 (4) | Cl1i—Ca1—Cl1—Ca1xiv | −138.399 (18) |
O3vii—Ca2—P1—Ca1ix | 3.78 (3) | O2—Ca1—Cl1—Ca1xiv | 126.66 (2) |
P1vi—Ca2—P1—Ca1ix | 126.995 (13) | P1—Ca1—Cl1—Ca1xiv | −50.949 (16) |
P1ix—Ca2—P1—Ca1ix | 32.378 (13) | Cl1iv—Ca1—Cl1—Ca1xiv | 41.601 (19) |
O2iii—Ca2—P1—Ca1x | −3.87 (5) | Cl1v—Ca1—Cl1—Ca1xiv | −138.399 (18) |
O2vii—Ca2—P1—Ca1x | 73.04 (5) | P1vi—Ca1—Cl1—Ca1xiv | 35.85 (6) |
O2viii—Ca2—P1—Ca1x | 71.33 (18) | O4—Ca1—Cl1—Ca1iv | −45.55 (8) |
O4ix—Ca2—P1—Ca1x | 165.45 (8) | O3—Ca1—Cl1—Ca1iv | 154.86 (5) |
O4—Ca2—P1—Ca1x | −89.62 (5) | O3i—Ca1—Cl1—Ca1iv | 20.27 (4) |
O4vi—Ca2—P1—Ca1x | −160.26 (5) | O3ii—Ca1—Cl1—Ca1iv | −66.44 (4) |
O3iii—Ca2—P1—Ca1x | −2.73 (6) | O3iii—Ca1—Cl1—Ca1iv | −119.71 (3) |
O3viii—Ca2—P1—Ca1x | −90.26 (5) | Cl1i—Ca1—Cl1—Ca1iv | 180.0000 (10) |
O3vii—Ca2—P1—Ca1x | 143.71 (4) | O2—Ca1—Cl1—Ca1iv | 85.06 (2) |
P1vi—Ca2—P1—Ca1x | −93.07 (4) | P1—Ca1—Cl1—Ca1iv | −92.551 (9) |
P1ix—Ca2—P1—Ca1x | 172.31 (4) | Cl1iv—Ca1—Cl1—Ca1iv | 0 |
O4—Ca1—O2—P1xi | 180 | Cl1v—Ca1—Cl1—Ca1iv | 180.0000 (10) |
O3—Ca1—O2—P1xi | −98.94 (4) | P1vi—Ca1—Cl1—Ca1iv | −5.75 (5) |
O3i—Ca1—O2—P1xi | 98.94 (4) | O4—Ca1—Cl1—Ca1xv | −87.15 (7) |
O3ii—Ca1—O2—P1xi | 94.13 (10) | O3—Ca1—Cl1—Ca1xv | 113.26 (5) |
O3iii—Ca1—O2—P1xi | −94.13 (10) | O3i—Ca1—Cl1—Ca1xv | −21.33 (4) |
Cl1—Ca1—O2—P1xi | 27.90 (3) | O3ii—Ca1—Cl1—Ca1xv | −108.04 (5) |
Cl1i—Ca1—O2—P1xi | −27.90 (3) | O3iii—Ca1—Cl1—Ca1xv | −161.31 (4) |
Cl1iv—Ca1—O2—P1xi | 40.50 (2) | Cl1i—Ca1—Cl1—Ca1xv | 138.399 (18) |
Cl1v—Ca1—O2—P1xi | −40.50 (2) | O2—Ca1—Cl1—Ca1xv | 43.45 (3) |
O4—Ca1—O2—Ca2viii | −44.17 (4) | P1—Ca1—Cl1—Ca1xv | −134.15 (2) |
O3—Ca1—O2—Ca2viii | 36.89 (4) | Cl1iv—Ca1—Cl1—Ca1xv | −41.601 (19) |
O3i—Ca1—O2—Ca2viii | −125.23 (7) | Cl1v—Ca1—Cl1—Ca1xv | 138.399 (18) |
O3ii—Ca1—O2—Ca2viii | −130.04 (8) | P1vi—Ca1—Cl1—Ca1xv | −47.35 (5) |
Symmetry codes: (i) x, y, −z+1/2; (ii) x−y+1, x+1, z+1/2; (iii) x−y+1, x+1, −z; (iv) −x, −y+2, −z+1; (v) −x, −y+2, z−1/2; (vi) −y+1, x−y+1, z; (vii) y, −x+y, −z; (viii) −x, −y+1, −z; (ix) −x+y, −x+1, z; (x) −y+1, x−y+2, z; (xi) −x+y−1, −x+1, z; (xii) −x, −y+1, z+1/2; (xiii) y−1, −x+y, −z; (xiv) x−y+1, x+1, −z+1; (xv) y−1, −x+y, −z+1. |
3(O4P)·Cl·5(Ca) | Dx = 3.19 Mg m−3 |
Mr = 520.76 | Mo Kα radiation, λ = 0.7107 Å |
Trigonal, P63/m | Cell parameters from 1988 reflections |
Hall symbol: -P 6c | θ = 2.4–27.1° |
a = 9.6341 (1) Å | µ = 3.23 mm−1 |
c = 6.7445 (2) Å | T = 100 K |
V = 542.13 (2) Å3 | Prism, colourless |
Z = 2 | 0.17 × 0.07 × 0.05 mm |
F(000) = 516 |
BRUKER APPEX-II CCD diffractometer | 403 independent reflections |
Radiation source: fine-focus sealed tube | 401 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.033 |
ω and phi scans | θmax = 26.3°, θmin = 2.4° |
Absorption correction: multi-scan BRUKER SADABS | h = 0→12 |
Tmin = 0.666, Tmax = 1 | k = −12→0 |
6361 measured reflections | l = −8→0 |
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.023 | w = 1/[σ2(Fo2) + (0.0305P)2 + 0.5632P] where P = (Fo2 + 2Fc2)/3 |
wR(F2) = 0.060 | (Δ/σ)max < 0.001 |
S = 1.30 | Δρmax = 0.40 e Å−3 |
403 reflections | Δρmin = −0.52 e Å−3 |
41 parameters | Extinction correction: SHELXL, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
0 restraints | Extinction coefficient: 0.161 (8) |
3(O4P)·Cl·5(Ca) | Z = 2 |
Mr = 520.76 | Mo Kα radiation |
Trigonal, P63/m | µ = 3.23 mm−1 |
a = 9.6341 (1) Å | T = 100 K |
c = 6.7445 (2) Å | 0.17 × 0.07 × 0.05 mm |
V = 542.13 (2) Å3 |
BRUKER APPEX-II CCD diffractometer | 403 independent reflections |
Absorption correction: multi-scan BRUKER SADABS | 401 reflections with I > 2σ(I) |
Tmin = 0.666, Tmax = 1 | Rint = 0.033 |
6361 measured reflections |
R[F2 > 2σ(F2)] = 0.023 | 41 parameters |
wR(F2) = 0.060 | 0 restraints |
S = 1.30 | Δρmax = 0.40 e Å−3 |
403 reflections | Δρmin = −0.52 e Å−3 |
Geometry. All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell s.u.'s are taken into account individually in the estimation of s.u.'s in distances, angles and torsion angles; correlations between s.u.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > 2σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Ca1 | 0.00589 (7) | 0.74541 (7) | 0.25 | 0.0064 (3) | |
Ca2 | 0.3333 | 0.6667 | −0.00348 (10) | 0.0069 (3) | |
P1 | 0.37485 (9) | 0.96724 (8) | 0.25 | 0.0049 (3) | |
O2 | −0.3439 (3) | 0.5077 (2) | 0.25 | 0.0085 (5) | |
O3 | −0.08684 (18) | 0.6471 (2) | −0.0665 (2) | 0.0133 (4) | |
O4 | 0.1278 (2) | 0.5930 (2) | 0.25 | 0.0091 (5) | |
Cl1 | 0 | 1 | 0.4417 (3) | 0.0170 (5) | 0.5 |
U11 | U22 | U33 | U12 | U13 | U23 | |
Ca1 | 0.0071 (4) | 0.0068 (4) | 0.0061 (4) | 0.0041 (3) | 0 | 0 |
Ca2 | 0.0080 (3) | 0.0080 (3) | 0.0049 (4) | 0.00398 (16) | 0 | 0 |
P1 | 0.0044 (4) | 0.0041 (4) | 0.0061 (4) | 0.0020 (3) | 0 | 0 |
O2 | 0.0108 (11) | 0.0083 (10) | 0.0096 (11) | 0.0072 (8) | 0 | 0 |
O3 | 0.0087 (7) | 0.0199 (8) | 0.0137 (9) | 0.0089 (7) | −0.0031 (6) | −0.0093 (7) |
O4 | 0.0067 (10) | 0.0047 (10) | 0.0158 (11) | 0.0028 (8) | 0 | 0 |
Cl1 | 0.0089 (5) | 0.0089 (5) | 0.0331 (14) | 0.0045 (2) | 0 | 0 |
Ca1—O4 | 2.294 (2) | Ca2—P1vi | 3.2109 (7) |
Ca1—O3 | 2.3250 (15) | Ca2—P1ix | 3.2109 (7) |
Ca1—O3i | 2.3250 (15) | P1—O2x | 1.533 (2) |
Ca1—O3ii | 2.5251 (16) | P1—O3iii | 1.5348 (15) |
Ca1—O3iii | 2.5251 (16) | P1—O3ii | 1.5348 (15) |
Ca1—Cl1 | 2.7983 (11) | P1—O4ix | 1.547 (2) |
Ca1—Cl1i | 2.7983 (11) | P1—Ca2i | 3.2109 (7) |
Ca1—O2 | 2.980 (2) | P1—Ca1ix | 3.3912 (9) |
Ca1—P1 | 3.0994 (9) | O2—P1xi | 1.533 (2) |
Ca1—Cl1iv | 3.2374 (14) | O2—Ca2viii | 2.4017 (15) |
Ca1—Cl1v | 3.2374 (14) | O2—Ca2xii | 2.4017 (15) |
Ca1—P1vi | 3.3912 (9) | O3—P1xiii | 1.5348 (15) |
Ca2—O2iii | 2.4017 (15) | O3—Ca1xiii | 2.5251 (16) |
Ca2—O2vii | 2.4017 (15) | O3—Ca2viii | 2.7965 (17) |
Ca2—O2viii | 2.4017 (15) | O4—P1vi | 1.547 (2) |
Ca2—O4ix | 2.4377 (15) | O4—Ca2i | 2.4377 (15) |
Ca2—O4 | 2.4377 (15) | Cl1—Cl1iv | 0.786 (4) |
Ca2—O4vi | 2.4377 (15) | Cl1—Ca1xi | 2.7983 (11) |
Ca2—O3iii | 2.7965 (17) | Cl1—Ca1x | 2.7983 (11) |
Ca2—O3viii | 2.7965 (17) | Cl1—Ca1xiv | 3.2374 (13) |
Ca2—O3vii | 2.7965 (17) | Cl1—Ca1iv | 3.2374 (13) |
Ca2—P1 | 3.2109 (7) | Cl1—Ca1xv | 3.2374 (13) |
O4—Ca1—O3 | 87.39 (4) | O2vii—Ca2—P1 | 88.51 (4) |
O4—Ca1—O3i | 87.39 (4) | O2viii—Ca2—P1 | 165.86 (5) |
O3—Ca1—O3i | 133.30 (9) | O4ix—Ca2—P1 | 27.70 (5) |
O4—Ca1—O3ii | 75.38 (6) | O4—Ca2—P1 | 66.80 (5) |
O3—Ca1—O3ii | 140.09 (6) | O4vi—Ca2—P1 | 99.16 (4) |
O3i—Ca1—O3ii | 82.36 (3) | O3iii—Ca2—P1 | 28.55 (3) |
O4—Ca1—O3iii | 75.38 (6) | O3viii—Ca2—P1 | 122.72 (4) |
O3—Ca1—O3iii | 82.36 (3) | O3vii—Ca2—P1 | 93.92 (3) |
O3i—Ca1—O3iii | 140.09 (6) | O2iii—Ca2—P1vi | 88.51 (4) |
O3ii—Ca1—O3iii | 58.70 (7) | O2vii—Ca2—P1vi | 165.86 (5) |
O4—Ca1—Cl1 | 143.37 (5) | O2viii—Ca2—P1vi | 99.32 (5) |
O3—Ca1—Cl1 | 127.54 (5) | O4ix—Ca2—P1vi | 99.16 (4) |
O3i—Ca1—Cl1 | 76.16 (5) | O4—Ca2—P1vi | 27.70 (5) |
O3ii—Ca1—Cl1 | 70.20 (4) | O4vi—Ca2—P1vi | 66.80 (5) |
O3iii—Ca1—Cl1 | 96.56 (5) | O3iii—Ca2—P1vi | 93.92 (3) |
O4—Ca1—Cl1i | 143.37 (5) | O3viii—Ca2—P1vi | 28.55 (3) |
O3—Ca1—Cl1i | 76.16 (5) | O3vii—Ca2—P1vi | 122.72 (4) |
O3i—Ca1—Cl1i | 127.54 (5) | P1—Ca2—P1vi | 94.288 (17) |
O3ii—Ca1—Cl1i | 96.56 (5) | O2iii—Ca2—P1ix | 165.86 (5) |
O3iii—Ca1—Cl1i | 70.20 (4) | O2vii—Ca2—P1ix | 99.32 (5) |
Cl1—Ca1—Cl1i | 55.05 (7) | O2viii—Ca2—P1ix | 88.51 (4) |
O4—Ca1—O2 | 104.61 (7) | O4ix—Ca2—P1ix | 66.80 (5) |
O3—Ca1—O2 | 68.31 (4) | O4—Ca2—P1ix | 99.16 (4) |
O3i—Ca1—O2 | 68.31 (4) | O4vi—Ca2—P1ix | 27.70 (5) |
O3ii—Ca1—O2 | 150.57 (4) | O3iii—Ca2—P1ix | 122.72 (4) |
O3iii—Ca1—O2 | 150.57 (4) | O3viii—Ca2—P1ix | 93.92 (3) |
Cl1—Ca1—O2 | 99.37 (4) | O3vii—Ca2—P1ix | 28.55 (3) |
Cl1i—Ca1—O2 | 99.37 (4) | P1—Ca2—P1ix | 94.288 (17) |
O4—Ca1—P1 | 70.35 (6) | P1vi—Ca2—P1ix | 94.288 (17) |
O3—Ca1—P1 | 110.82 (4) | O2x—P1—O3iii | 112.11 (7) |
O3i—Ca1—P1 | 110.82 (4) | O2x—P1—O3ii | 112.11 (7) |
O3ii—Ca1—P1 | 29.47 (3) | O3iii—P1—O3ii | 107.50 (13) |
O3iii—Ca1—P1 | 29.47 (3) | O2x—P1—O4ix | 111.13 (12) |
Cl1—Ca1—P1 | 85.095 (18) | O3iii—P1—O4ix | 106.85 (8) |
Cl1i—Ca1—P1 | 85.095 (18) | O3ii—P1—O4ix | 106.85 (8) |
O2—Ca1—P1 | 174.95 (5) | O2x—P1—Ca1 | 136.38 (9) |
O4—Ca1—Cl1iv | 133.92 (3) | O3iii—P1—Ca1 | 54.05 (6) |
O3—Ca1—Cl1iv | 138.55 (5) | O3ii—P1—Ca1 | 54.05 (6) |
O3i—Ca1—Cl1iv | 64.56 (5) | O4ix—P1—Ca1 | 112.49 (8) |
O3ii—Ca1—Cl1iv | 65.68 (4) | O2x—P1—Ca2 | 135.63 (6) |
O3iii—Ca1—Cl1iv | 102.58 (4) | O3iii—P1—Ca2 | 60.56 (6) |
Cl1—Ca1—Cl1iv | 12.43 (6) | O3ii—P1—Ca2 | 111.54 (6) |
Cl1i—Ca1—Cl1iv | 67.480 (15) | O4ix—P1—Ca2 | 47.11 (5) |
O2—Ca1—Cl1iv | 98.09 (3) | Ca1—P1—Ca2 | 78.192 (17) |
P1—Ca1—Cl1iv | 85.762 (16) | O2x—P1—Ca2i | 135.63 (6) |
O4—Ca1—Cl1v | 133.92 (3) | O3iii—P1—Ca2i | 111.54 (6) |
O3—Ca1—Cl1v | 64.56 (5) | O3ii—P1—Ca2i | 60.56 (6) |
O3i—Ca1—Cl1v | 138.55 (5) | O4ix—P1—Ca2i | 47.11 (5) |
O3ii—Ca1—Cl1v | 102.58 (4) | Ca1—P1—Ca2i | 78.192 (17) |
O3iii—Ca1—Cl1v | 65.68 (4) | Ca2—P1—Ca2i | 64.34 (3) |
Cl1—Ca1—Cl1v | 67.480 (15) | O2x—P1—Ca1ix | 76.50 (8) |
Cl1i—Ca1—Cl1v | 12.43 (6) | O3iii—P1—Ca1ix | 122.10 (7) |
O2—Ca1—Cl1v | 98.09 (3) | O3ii—P1—Ca1ix | 122.10 (7) |
P1—Ca1—Cl1v | 85.762 (16) | Ca1—P1—Ca1ix | 147.12 (3) |
Cl1iv—Ca1—Cl1v | 79.91 (6) | Ca2—P1—Ca1ix | 74.097 (17) |
O4—Ca1—P1vi | 22.53 (5) | Ca2i—P1—Ca1ix | 74.097 (17) |
O3—Ca1—P1vi | 78.88 (4) | O2x—P1—Ca1x | 56.13 (8) |
O3i—Ca1—P1vi | 78.88 (4) | O3iii—P1—Ca1x | 80.27 (7) |
O3ii—Ca1—P1vi | 94.96 (4) | O3ii—P1—Ca1x | 80.27 (7) |
O3iii—Ca1—P1vi | 94.96 (4) | O4ix—P1—Ca1x | 167.26 (8) |
Cl1—Ca1—P1vi | 152.36 (4) | Ca1—P1—Ca1x | 80.24 (3) |
Cl1i—Ca1—P1vi | 152.36 (4) | Ca2—P1—Ca1x | 140.788 (17) |
O2—Ca1—P1vi | 82.08 (4) | Ca2i—P1—Ca1x | 140.788 (17) |
P1—Ca1—P1vi | 92.88 (3) | Ca1ix—P1—Ca1x | 132.63 (3) |
Cl1iv—Ca1—P1vi | 139.97 (3) | P1xi—O2—Ca2viii | 133.53 (5) |
Cl1v—Ca1—P1vi | 139.97 (3) | P1xi—O2—Ca2xii | 133.53 (5) |
O2iii—Ca2—O2vii | 77.36 (6) | Ca2viii—O2—Ca2xii | 87.62 (7) |
O2iii—Ca2—O2viii | 77.36 (6) | P1xi—O2—Ca1 | 98.58 (10) |
O2vii—Ca2—O2viii | 77.36 (6) | Ca2viii—O2—Ca1 | 96.34 (6) |
O2iii—Ca2—O4ix | 126.45 (7) | Ca2xii—O2—Ca1 | 96.34 (6) |
O2vii—Ca2—O4ix | 89.76 (5) | P1xiii—O3—Ca1 | 138.85 (9) |
O2viii—Ca2—O4ix | 150.08 (7) | P1xiii—O3—Ca1xiii | 96.48 (8) |
O2iii—Ca2—O4 | 89.76 (5) | Ca1—O3—Ca1xiii | 119.31 (6) |
O2vii—Ca2—O4 | 150.08 (7) | P1xiii—O3—Ca2viii | 90.89 (7) |
O2viii—Ca2—O4 | 126.45 (7) | Ca1—O3—Ca2viii | 103.36 (6) |
O4ix—Ca2—O4 | 76.24 (5) | Ca1xiii—O3—Ca2viii | 96.69 (5) |
O2iii—Ca2—O4vi | 150.08 (7) | P1vi—O4—Ca1 | 122.84 (11) |
O2vii—Ca2—O4vi | 126.45 (7) | P1vi—O4—Ca2i | 105.19 (8) |
O2viii—Ca2—O4vi | 89.76 (5) | Ca1—O4—Ca2i | 114.51 (6) |
O4ix—Ca2—O4vi | 76.24 (5) | P1vi—O4—Ca2 | 105.19 (8) |
O4—Ca2—O4vi | 76.24 (5) | Ca1—O4—Ca2 | 114.51 (6) |
O2iii—Ca2—O3iii | 70.78 (5) | Ca2i—O4—Ca2 | 89.07 (7) |
O2vii—Ca2—O3iii | 81.95 (6) | Cl1iv—Cl1—Ca1xi | 117.52 (4) |
O2viii—Ca2—O3iii | 145.05 (5) | Cl1iv—Cl1—Ca1 | 117.52 (4) |
O4ix—Ca2—O3iii | 55.92 (6) | Ca1xi—Cl1—Ca1 | 100.35 (5) |
O4—Ca2—O3iii | 68.26 (6) | Cl1iv—Cl1—Ca1x | 117.52 (4) |
O4vi—Ca2—O3iii | 125.15 (5) | Ca1xi—Cl1—Ca1x | 100.35 (5) |
O2iii—Ca2—O3viii | 81.95 (6) | Ca1—Cl1—Ca1x | 100.35 (5) |
O2vii—Ca2—O3viii | 145.05 (5) | Cl1iv—Cl1—Ca1xiv | 50.04 (3) |
O2viii—Ca2—O3viii | 70.78 (5) | Ca1xi—Cl1—Ca1xiv | 167.57 (6) |
O4ix—Ca2—O3viii | 125.15 (5) | Ca1—Cl1—Ca1xiv | 87.529 (13) |
O4—Ca2—O3viii | 55.92 (6) | Ca1x—Cl1—Ca1xiv | 87.529 (13) |
O4vi—Ca2—O3viii | 68.26 (6) | Cl1iv—Cl1—Ca1iv | 50.04 (3) |
O3iii—Ca2—O3viii | 117.212 (19) | Ca1xi—Cl1—Ca1iv | 87.529 (13) |
O2iii—Ca2—O3vii | 145.05 (5) | Ca1—Cl1—Ca1iv | 167.57 (6) |
O2vii—Ca2—O3vii | 70.78 (5) | Ca1x—Cl1—Ca1iv | 87.529 (13) |
O2viii—Ca2—O3vii | 81.95 (6) | Ca1xiv—Cl1—Ca1iv | 83.19 (4) |
O4ix—Ca2—O3vii | 68.26 (6) | Cl1iv—Cl1—Ca1xv | 50.04 (3) |
O4—Ca2—O3vii | 125.15 (5) | Ca1xi—Cl1—Ca1xv | 87.529 (13) |
O4vi—Ca2—O3vii | 55.92 (6) | Ca1—Cl1—Ca1xv | 87.529 (13) |
O3iii—Ca2—O3vii | 117.212 (19) | Ca1x—Cl1—Ca1xv | 167.57 (6) |
O3viii—Ca2—O3vii | 117.212 (19) | Ca1xiv—Cl1—Ca1xv | 83.19 (4) |
O2iii—Ca2—P1 | 99.32 (5) | Ca1iv—Cl1—Ca1xv | 83.19 (4) |
O4—Ca1—P1—O2x | 180 | O3iii—Ca1—O2—Ca2viii | 41.90 (13) |
O3—Ca1—P1—O2x | 100.81 (5) | Cl1—Ca1—O2—Ca2viii | 163.78 (5) |
O3i—Ca1—P1—O2x | −100.81 (5) | Cl1i—Ca1—O2—Ca2viii | 107.92 (5) |
O3ii—Ca1—P1—O2x | −85.00 (8) | Cl1iv—Ca1—O2—Ca2viii | 176.29 (4) |
O3iii—Ca1—P1—O2x | 85.00 (8) | Cl1v—Ca1—O2—Ca2viii | 95.41 (5) |
Cl1—Ca1—P1—O2x | −27.63 (4) | O4—Ca1—O2—Ca2xii | 44.15 (4) |
Cl1i—Ca1—P1—O2x | 27.63 (4) | O3—Ca1—O2—Ca2xii | 125.28 (7) |
Cl1iv—Ca1—P1—O2x | −40.09 (3) | O3i—Ca1—O2—Ca2xii | −36.98 (5) |
Cl1v—Ca1—P1—O2x | 40.09 (3) | O3ii—Ca1—O2—Ca2xii | −41.90 (13) |
P1vi—Ca1—P1—O2x | 180 | O3iii—Ca1—O2—Ca2xii | 130.20 (9) |
O4—Ca1—P1—O3iii | 95.00 (8) | Cl1—Ca1—O2—Ca2xii | −107.92 (5) |
O3—Ca1—P1—O3iii | 15.81 (7) | Cl1i—Ca1—O2—Ca2xii | −163.78 (5) |
O3i—Ca1—P1—O3iii | 174.19 (11) | Cl1iv—Ca1—O2—Ca2xii | −95.41 (5) |
O3ii—Ca1—P1—O3iii | −170.00 (16) | Cl1v—Ca1—O2—Ca2xii | −176.29 (4) |
Cl1—Ca1—P1—O3iii | −112.63 (9) | P1vi—Ca1—O2—Ca2xii | 44.15 (4) |
Cl1i—Ca1—P1—O3iii | −57.37 (8) | O4—Ca1—O3—P1xiii | −32.23 (16) |
Cl1iv—Ca1—P1—O3iii | −125.09 (8) | O3i—Ca1—O3—P1xiii | −116.18 (14) |
Cl1v—Ca1—P1—O3iii | −44.91 (8) | O3ii—Ca1—O3—P1xiii | 31.1 (2) |
P1vi—Ca1—P1—O3iii | 95.00 (8) | O3iii—Ca1—O3—P1xiii | 43.36 (18) |
O4—Ca1—P1—O3ii | −95.00 (8) | Cl1—Ca1—O3—P1xiii | 135.78 (13) |
O3—Ca1—P1—O3ii | −174.19 (11) | Cl1i—Ca1—O3—P1xiii | 114.76 (15) |
O3i—Ca1—P1—O3ii | −15.81 (7) | O2—Ca1—O3—P1xiii | −139.08 (17) |
O3iii—Ca1—P1—O3ii | 170.00 (16) | P1—Ca1—O3—P1xiii | 35.59 (16) |
Cl1—Ca1—P1—O3ii | 57.37 (8) | Cl1iv—Ca1—O3—P1xiii | 143.72 (12) |
Cl1i—Ca1—P1—O3ii | 112.63 (9) | Cl1v—Ca1—O3—P1xiii | 110.01 (16) |
Cl1iv—Ca1—P1—O3ii | 44.91 (8) | P1vi—Ca1—O3—P1xiii | −53.27 (15) |
Cl1v—Ca1—P1—O3ii | 125.09 (8) | O4—Ca1—O3—Ca1xiii | −179.30 (8) |
P1vi—Ca1—P1—O3ii | −95.00 (8) | O3i—Ca1—O3—Ca1xiii | 96.75 (11) |
O4—Ca1—P1—O4ix | 0 | O3ii—Ca1—O3—Ca1xiii | −115.92 (5) |
O3—Ca1—P1—O4ix | −79.19 (5) | O3iii—Ca1—O3—Ca1xiii | −103.70 (4) |
O3i—Ca1—P1—O4ix | 79.19 (5) | Cl1—Ca1—O3—Ca1xiii | −11.28 (11) |
O3ii—Ca1—P1—O4ix | 95.00 (8) | Cl1i—Ca1—O3—Ca1xiii | −32.31 (6) |
O3iii—Ca1—P1—O4ix | −95.00 (8) | O2—Ca1—O3—Ca1xiii | 73.86 (8) |
Cl1—Ca1—P1—O4ix | 152.37 (4) | P1—Ca1—O3—Ca1xiii | −111.48 (6) |
Cl1i—Ca1—P1—O4ix | −152.37 (4) | Cl1iv—Ca1—O3—Ca1xiii | −3.34 (12) |
Cl1iv—Ca1—P1—O4ix | 139.91 (3) | Cl1v—Ca1—O3—Ca1xiii | −37.05 (6) |
Cl1v—Ca1—P1—O4ix | −139.91 (3) | P1vi—Ca1—O3—Ca1xiii | 159.67 (8) |
P1vi—Ca1—P1—O4ix | 0 | O4—Ca1—O3—Ca2viii | 74.99 (6) |
O4—Ca1—P1—Ca2 | 32.953 (12) | O3i—Ca1—O3—Ca2viii | −8.96 (13) |
O3—Ca1—P1—Ca2 | −46.24 (5) | O3ii—Ca1—O3—Ca2viii | 138.36 (10) |
O3i—Ca1—P1—Ca2 | 112.15 (5) | O3iii—Ca1—O3—Ca2viii | 150.58 (5) |
O3ii—Ca1—P1—Ca2 | 127.95 (8) | Cl1—Ca1—O3—Ca2viii | −117.00 (5) |
O3iii—Ca1—P1—Ca2 | −62.05 (8) | Cl1i—Ca1—O3—Ca2viii | −138.02 (5) |
Cl1—Ca1—P1—Ca2 | −174.68 (4) | O2—Ca1—O3—Ca2viii | −31.85 (5) |
Cl1i—Ca1—P1—Ca2 | −119.41 (4) | P1—Ca1—O3—Ca2viii | 142.81 (3) |
Cl1iv—Ca1—P1—Ca2 | 172.86 (3) | Cl1iv—Ca1—O3—Ca2viii | −109.05 (6) |
Cl1v—Ca1—P1—Ca2 | −106.96 (3) | Cl1v—Ca1—O3—Ca2viii | −142.76 (5) |
P1vi—Ca1—P1—Ca2 | 32.953 (12) | P1vi—Ca1—O3—Ca2viii | 53.96 (4) |
O4—Ca1—P1—Ca2i | −32.953 (12) | O3—Ca1—O4—P1vi | −66.79 (4) |
O3—Ca1—P1—Ca2i | −112.15 (5) | O3i—Ca1—O4—P1vi | 66.79 (4) |
O3i—Ca1—P1—Ca2i | 46.24 (5) | O3ii—Ca1—O4—P1vi | 149.57 (4) |
O3ii—Ca1—P1—Ca2i | 62.05 (8) | O3iii—Ca1—O4—P1vi | −149.57 (4) |
O3iii—Ca1—P1—Ca2i | −127.95 (8) | Cl1—Ca1—O4—P1vi | 129.24 (7) |
Cl1—Ca1—P1—Ca2i | 119.41 (4) | Cl1i—Ca1—O4—P1vi | −129.24 (7) |
Cl1i—Ca1—P1—Ca2i | 174.68 (4) | O2—Ca1—O4—P1vi | 0 |
Cl1iv—Ca1—P1—Ca2i | 106.96 (3) | P1—Ca1—O4—P1vi | 180 |
Cl1v—Ca1—P1—Ca2i | −172.86 (3) | Cl1iv—Ca1—O4—P1vi | 116.93 (6) |
P1vi—Ca1—P1—Ca2i | −32.953 (12) | Cl1v—Ca1—O4—P1vi | −116.93 (6) |
O4—Ca1—P1—Ca1ix | 0 | O3—Ca1—O4—Ca2i | 163.64 (8) |
O3—Ca1—P1—Ca1ix | −79.19 (5) | O3i—Ca1—O4—Ca2i | −62.79 (7) |
O3i—Ca1—P1—Ca1ix | 79.19 (5) | O3ii—Ca1—O4—Ca2i | 19.99 (6) |
O3ii—Ca1—P1—Ca1ix | 95.00 (8) | O3iii—Ca1—O4—Ca2i | 80.86 (8) |
O3iii—Ca1—P1—Ca1ix | −95.00 (8) | Cl1—Ca1—O4—Ca2i | −0.34 (12) |
Cl1—Ca1—P1—Ca1ix | 152.37 (4) | Cl1i—Ca1—O4—Ca2i | 101.19 (5) |
Cl1i—Ca1—P1—Ca1ix | −152.37 (4) | O2—Ca1—O4—Ca2i | −129.57 (6) |
Cl1iv—Ca1—P1—Ca1ix | 139.91 (3) | P1—Ca1—O4—Ca2i | 50.43 (6) |
Cl1v—Ca1—P1—Ca1ix | −139.91 (3) | Cl1iv—Ca1—O4—Ca2i | −12.65 (11) |
P1vi—Ca1—P1—Ca1ix | 0 | Cl1v—Ca1—O4—Ca2i | 113.50 (4) |
O4—Ca1—P1—Ca1x | 180 | P1vi—Ca1—O4—Ca2i | −129.57 (6) |
O3—Ca1—P1—Ca1x | 100.81 (5) | O3—Ca1—O4—Ca2 | 62.79 (7) |
O3i—Ca1—P1—Ca1x | −100.81 (5) | O3i—Ca1—O4—Ca2 | −163.64 (8) |
O3ii—Ca1—P1—Ca1x | −85.00 (8) | O3ii—Ca1—O4—Ca2 | −80.86 (8) |
O3iii—Ca1—P1—Ca1x | 85.00 (8) | O3iii—Ca1—O4—Ca2 | −19.99 (6) |
Cl1—Ca1—P1—Ca1x | −27.63 (4) | Cl1—Ca1—O4—Ca2 | −101.19 (5) |
Cl1i—Ca1—P1—Ca1x | 27.63 (4) | Cl1i—Ca1—O4—Ca2 | 0.34 (12) |
Cl1iv—Ca1—P1—Ca1x | −40.09 (3) | O2—Ca1—O4—Ca2 | 129.57 (6) |
Cl1v—Ca1—P1—Ca1x | 40.09 (3) | P1—Ca1—O4—Ca2 | −50.43 (6) |
P1vi—Ca1—P1—Ca1x | 180 | Cl1iv—Ca1—O4—Ca2 | −113.50 (4) |
O2iii—Ca2—P1—O2x | −93.48 (12) | Cl1v—Ca1—O4—Ca2 | 12.65 (11) |
O2vii—Ca2—P1—O2x | −16.54 (14) | P1vi—Ca1—O4—Ca2 | 129.57 (6) |
O2viii—Ca2—P1—O2x | −18.33 (17) | O2iii—Ca2—O4—P1vi | 87.26 (8) |
O4ix—Ca2—P1—O2x | 75.77 (12) | O2vii—Ca2—O4—P1vi | 150.77 (10) |
O4—Ca2—P1—O2x | −179.17 (10) | O2viii—Ca2—O4—P1vi | 13.24 (10) |
O4vi—Ca2—P1—O2x | 110.16 (10) | O4ix—Ca2—O4—P1vi | −144.96 (9) |
O3iii—Ca2—P1—O2x | −92.35 (11) | O4vi—Ca2—O4—P1vi | −66.03 (11) |
O3viii—Ca2—P1—O2x | −179.86 (10) | O3iii—Ca2—O4—P1vi | 156.61 (8) |
O3vii—Ca2—P1—O2x | 54.07 (10) | O3viii—Ca2—O4—P1vi | 6.83 (6) |
P1vi—Ca2—P1—O2x | 177.33 (10) | O3vii—Ca2—O4—P1vi | −94.65 (8) |
P1ix—Ca2—P1—O2x | 82.69 (10) | P1—Ca2—O4—P1vi | −172.48 (8) |
O2iii—Ca2—P1—O3iii | −1.13 (8) | P1ix—Ca2—O4—P1vi | −81.72 (7) |
O2vii—Ca2—P1—O3iii | 75.80 (8) | O2iii—Ca2—O4—Ca1 | −50.59 (8) |
O2viii—Ca2—P1—O3iii | 74.0 (2) | O2vii—Ca2—O4—Ca1 | 12.92 (14) |
O4ix—Ca2—P1—O3iii | 168.11 (10) | O2viii—Ca2—O4—Ca1 | −124.61 (8) |
O4—Ca2—P1—O3iii | −86.82 (8) | O4ix—Ca2—O4—Ca1 | 77.19 (11) |
O4vi—Ca2—P1—O3iii | −157.49 (9) | O4vi—Ca2—O4—Ca1 | 156.12 (9) |
O3viii—Ca2—P1—O3iii | −87.51 (4) | O3iii—Ca2—O4—Ca1 | 18.76 (6) |
O3vii—Ca2—P1—O3iii | 146.42 (8) | O3viii—Ca2—O4—Ca1 | −131.03 (8) |
P1vi—Ca2—P1—O3iii | −90.32 (7) | O3vii—Ca2—O4—Ca1 | 127.50 (6) |
P1ix—Ca2—P1—O3iii | 175.04 (7) | P1—Ca2—O4—Ca1 | 49.67 (6) |
O2iii—Ca2—P1—O3ii | 97.40 (8) | P1vi—Ca2—O4—Ca1 | −137.85 (11) |
O2vii—Ca2—P1—O3ii | 174.33 (9) | P1ix—Ca2—O4—Ca1 | 140.43 (6) |
O2viii—Ca2—P1—O3ii | 172.5 (2) | O2iii—Ca2—O4—Ca2i | −167.24 (7) |
O4ix—Ca2—P1—O3ii | −93.36 (10) | O2vii—Ca2—O4—Ca2i | −103.74 (10) |
O4—Ca2—P1—O3ii | 11.70 (8) | O2viii—Ca2—O4—Ca2i | 118.73 (6) |
O4vi—Ca2—P1—O3ii | −58.96 (9) | O4ix—Ca2—O4—Ca2i | −39.462 (17) |
O3iii—Ca2—P1—O3ii | 98.53 (13) | O4vi—Ca2—O4—Ca2i | 39.462 (17) |
O3viii—Ca2—P1—O3ii | 11.02 (10) | O3iii—Ca2—O4—Ca2i | −97.90 (6) |
O3vii—Ca2—P1—O3ii | −115.05 (8) | O3viii—Ca2—O4—Ca2i | 112.32 (8) |
P1vi—Ca2—P1—O3ii | 8.21 (7) | O3vii—Ca2—O4—Ca2i | 10.85 (9) |
P1ix—Ca2—P1—O3ii | −86.43 (7) | P1—Ca2—O4—Ca2i | −66.99 (4) |
O2iii—Ca2—P1—O4ix | −169.24 (9) | P1vi—Ca2—O4—Ca2i | 105.49 (9) |
O2vii—Ca2—P1—O4ix | −92.31 (9) | P1ix—Ca2—O4—Ca2i | 23.78 (6) |
O2viii—Ca2—P1—O4ix | −94.1 (2) | O4—Ca1—Cl1—Cl1iv | −45.50 (8) |
O4—Ca2—P1—O4ix | 105.06 (11) | O3—Ca1—Cl1—Cl1iv | 154.85 (5) |
O4vi—Ca2—P1—O4ix | 34.40 (9) | O3i—Ca1—Cl1—Cl1iv | 20.31 (4) |
O3iii—Ca2—P1—O4ix | −168.11 (10) | O3ii—Ca1—Cl1—Cl1iv | −66.43 (4) |
O3viii—Ca2—P1—O4ix | 104.38 (9) | O3iii—Ca1—Cl1—Cl1iv | −119.76 (3) |
O3vii—Ca2—P1—O4ix | −21.69 (8) | Cl1i—Ca1—Cl1—Cl1iv | 180.0000 (10) |
P1vi—Ca2—P1—O4ix | 101.56 (8) | O2—Ca1—Cl1—Cl1iv | 85.07 (2) |
P1ix—Ca2—P1—O4ix | 6.93 (7) | P1—Ca1—Cl1—Cl1iv | −92.563 (9) |
O2iii—Ca2—P1—Ca1 | 54.07 (4) | Cl1v—Ca1—Cl1—Cl1iv | 180.0000 (10) |
O2vii—Ca2—P1—Ca1 | 131.00 (5) | P1vi—Ca1—Cl1—Cl1iv | −5.73 (6) |
O2viii—Ca2—P1—Ca1 | 129.2 (2) | O4—Ca1—Cl1—Ca1xi | −174.17 (7) |
O4ix—Ca2—P1—Ca1 | −136.69 (8) | O3—Ca1—Cl1—Ca1xi | 26.18 (7) |
O4—Ca2—P1—Ca1 | −31.63 (4) | O3i—Ca1—Cl1—Ca1xi | −108.37 (5) |
O4vi—Ca2—P1—Ca1 | −102.29 (5) | O3ii—Ca1—Cl1—Ca1xi | 164.89 (6) |
O3iii—Ca2—P1—Ca1 | 55.20 (7) | O3iii—Ca1—Cl1—Ca1xi | 111.56 (5) |
O3viii—Ca2—P1—Ca1 | −32.31 (4) | Cl1i—Ca1—Cl1—Ca1xi | 51.33 (3) |
O3vii—Ca2—P1—Ca1 | −158.38 (3) | O2—Ca1—Cl1—Ca1xi | −43.61 (5) |
P1vi—Ca2—P1—Ca1 | −35.126 (15) | P1—Ca1—Cl1—Ca1xi | 138.76 (4) |
P1ix—Ca2—P1—Ca1 | −129.762 (13) | Cl1iv—Ca1—Cl1—Ca1xi | −128.67 (4) |
O2iii—Ca2—P1—Ca2i | 136.51 (4) | Cl1v—Ca1—Cl1—Ca1xi | 51.33 (3) |
O2vii—Ca2—P1—Ca2i | −146.56 (5) | P1vi—Ca1—Cl1—Ca1xi | −134.41 (7) |
O2viii—Ca2—P1—Ca2i | −148.34 (19) | O4—Ca1—Cl1—Ca1x | 83.17 (10) |
O4ix—Ca2—P1—Ca2i | −54.25 (7) | O3—Ca1—Cl1—Ca1x | −76.47 (6) |
O4—Ca2—P1—Ca2i | 50.82 (4) | O3i—Ca1—Cl1—Ca1x | 148.98 (6) |
O4vi—Ca2—P1—Ca2i | −19.85 (5) | O3ii—Ca1—Cl1—Ca1x | 62.24 (5) |
O3iii—Ca2—P1—Ca2i | 137.64 (7) | O3iii—Ca1—Cl1—Ca1x | 8.91 (5) |
O3viii—Ca2—P1—Ca2i | 50.13 (4) | Cl1i—Ca1—Cl1—Ca1x | −51.33 (3) |
O3vii—Ca2—P1—Ca2i | −75.94 (3) | O2—Ca1—Cl1—Ca1x | −146.26 (4) |
P1vi—Ca2—P1—Ca2i | 47.318 (10) | P1—Ca1—Cl1—Ca1x | 36.11 (3) |
P1ix—Ca2—P1—Ca2i | −47.318 (10) | Cl1iv—Ca1—Cl1—Ca1x | 128.67 (4) |
O2iii—Ca2—P1—Ca1ix | −143.81 (4) | Cl1v—Ca1—Cl1—Ca1x | −51.33 (3) |
O2vii—Ca2—P1—Ca1ix | −66.88 (5) | P1vi—Ca1—Cl1—Ca1x | 122.94 (7) |
O2viii—Ca2—P1—Ca1ix | −68.66 (19) | O4—Ca1—Cl1—Ca1xiv | −3.86 (9) |
O4ix—Ca2—P1—Ca1ix | 25.43 (7) | O3—Ca1—Cl1—Ca1xiv | −163.51 (5) |
O4—Ca2—P1—Ca1ix | 130.49 (4) | O3i—Ca1—Cl1—Ca1xiv | 61.95 (5) |
O4vi—Ca2—P1—Ca1ix | 59.83 (5) | O3ii—Ca1—Cl1—Ca1xiv | −24.79 (4) |
O3iii—Ca2—P1—Ca1ix | −142.68 (7) | O3iii—Ca1—Cl1—Ca1xiv | −78.12 (4) |
O3viii—Ca2—P1—Ca1ix | 129.81 (4) | Cl1i—Ca1—Cl1—Ca1xiv | −138.36 (2) |
O3vii—Ca2—P1—Ca1ix | 3.74 (3) | O2—Ca1—Cl1—Ca1xiv | 126.71 (3) |
P1vi—Ca2—P1—Ca1ix | 126.994 (14) | P1—Ca1—Cl1—Ca1xiv | −50.922 (19) |
P1ix—Ca2—P1—Ca1ix | 32.359 (14) | Cl1iv—Ca1—Cl1—Ca1xiv | 41.64 (2) |
O2iii—Ca2—P1—Ca1x | −3.92 (6) | Cl1v—Ca1—Cl1—Ca1xiv | −138.36 (2) |
O2vii—Ca2—P1—Ca1x | 73.01 (5) | P1vi—Ca1—Cl1—Ca1xiv | 35.91 (6) |
O2viii—Ca2—P1—Ca1x | 71.2 (2) | O4—Ca1—Cl1—Ca1iv | −45.50 (8) |
O4ix—Ca2—P1—Ca1x | 165.32 (9) | O3—Ca1—Cl1—Ca1iv | 154.85 (6) |
O4—Ca2—P1—Ca1x | −89.62 (5) | O3i—Ca1—Cl1—Ca1iv | 20.31 (4) |
O4vi—Ca2—P1—Ca1x | −160.28 (6) | O3ii—Ca1—Cl1—Ca1iv | −66.43 (4) |
O3iii—Ca2—P1—Ca1x | −2.80 (7) | O3iii—Ca1—Cl1—Ca1iv | −119.76 (3) |
O3viii—Ca2—P1—Ca1x | −90.30 (5) | Cl1i—Ca1—Cl1—Ca1iv | 180.0000 (10) |
O3vii—Ca2—P1—Ca1x | 143.62 (4) | O2—Ca1—Cl1—Ca1iv | 85.07 (2) |
P1vi—Ca2—P1—Ca1x | −93.12 (4) | P1—Ca1—Cl1—Ca1iv | −92.563 (10) |
P1ix—Ca2—P1—Ca1x | 172.25 (4) | Cl1iv—Ca1—Cl1—Ca1iv | 0 |
O4—Ca1—O2—P1xi | 180 | Cl1v—Ca1—Cl1—Ca1iv | 180.0000 (10) |
O3—Ca1—O2—P1xi | −98.87 (5) | P1vi—Ca1—Cl1—Ca1iv | −5.73 (6) |
O3i—Ca1—O2—P1xi | 98.87 (5) | O4—Ca1—Cl1—Ca1xv | −87.14 (8) |
O3ii—Ca1—O2—P1xi | 93.95 (11) | O3—Ca1—Cl1—Ca1xv | 113.21 (6) |
O3iii—Ca1—O2—P1xi | −93.95 (11) | O3i—Ca1—Cl1—Ca1xv | −21.33 (5) |
Cl1—Ca1—O2—P1xi | 27.93 (4) | O3ii—Ca1—Cl1—Ca1xv | −108.07 (5) |
Cl1i—Ca1—O2—P1xi | −27.93 (4) | O3iii—Ca1—Cl1—Ca1xv | −161.40 (4) |
Cl1iv—Ca1—O2—P1xi | 40.44 (3) | Cl1i—Ca1—Cl1—Ca1xv | 138.36 (2) |
Cl1v—Ca1—O2—P1xi | −40.44 (3) | O2—Ca1—Cl1—Ca1xv | 43.43 (3) |
O4—Ca1—O2—Ca2viii | −44.15 (4) | P1—Ca1—Cl1—Ca1xv | −134.20 (3) |
O3—Ca1—O2—Ca2viii | 36.98 (5) | Cl1iv—Ca1—Cl1—Ca1xv | −41.64 (2) |
O3i—Ca1—O2—Ca2viii | −125.28 (7) | Cl1v—Ca1—Cl1—Ca1xv | 138.36 (2) |
O3ii—Ca1—O2—Ca2viii | −130.20 (9) | P1vi—Ca1—Cl1—Ca1xv | −47.37 (6) |
Symmetry codes: (i) x, y, −z+1/2; (ii) x−y+1, x+1, z+1/2; (iii) x−y+1, x+1, −z; (iv) −x, −y+2, −z+1; (v) −x, −y+2, z−1/2; (vi) −y+1, x−y+1, z; (vii) y, −x+y, −z; (viii) −x, −y+1, −z; (ix) −x+y, −x+1, z; (x) −y+1, x−y+2, z; (xi) −x+y−1, −x+1, z; (xii) −x, −y+1, z+1/2; (xiii) y−1, −x+y, −z; (xiv) x−y+1, x+1, −z+1; (xv) y−1, −x+y, −z+1. |
3(O4P)·Cl·5(Ca) | Dx = 3.19 Mg m−3 |
Mr = 520.76 | Mo Kα radiation, λ = 0.7107 Å |
Trigonal, P63/m | Cell parameters from 1987 reflections |
Hall symbol: -P 6c | θ = 2.5–27.0° |
a = 9.6340 (2) Å | µ = 3.23 mm−1 |
c = 6.7440 (3) Å | T = 100 K |
V = 542.08 (3) Å3 | Prism, colourless |
Z = 2 | 0.25 × 0.12 × 0.05 mm |
F(000) = 516 |
BRUKER APPEX-II CCD diffractometer | 403 independent reflections |
Radiation source: fine-focus sealed tube | 400 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.037 |
ω and phi scans | θmax = 26.3°, θmin = 2.4° |
Absorption correction: multi-scan BRUKER SADABS | h = 0→12 |
Tmin = 0.666, Tmax = 1 | k = −12→0 |
5403 measured reflections | l = −8→0 |
Refinement on F2 | 0 restraints |
Least-squares matrix: full | Primary atom site location: structure-invariant direct methods |
R[F2 > 2σ(F2)] = 0.029 | Secondary atom site location: difference Fourier map |
wR(F2) = 0.081 | w = 1/[σ2(Fo2) + (0.0405P)2 + 1.0078P] where P = (Fo2 + 2Fc2)/3 |
S = 1.37 | (Δ/σ)max = 0.001 |
403 reflections | Δρmax = 0.45 e Å−3 |
40 parameters | Δρmin = −1.23 e Å−3 |
3(O4P)·Cl·5(Ca) | Z = 2 |
Mr = 520.76 | Mo Kα radiation |
Trigonal, P63/m | µ = 3.23 mm−1 |
a = 9.6340 (2) Å | T = 100 K |
c = 6.7440 (3) Å | 0.25 × 0.12 × 0.05 mm |
V = 542.08 (3) Å3 |
BRUKER APPEX-II CCD diffractometer | 403 independent reflections |
Absorption correction: multi-scan BRUKER SADABS | 400 reflections with I > 2σ(I) |
Tmin = 0.666, Tmax = 1 | Rint = 0.037 |
5403 measured reflections |
R[F2 > 2σ(F2)] = 0.029 | 40 parameters |
wR(F2) = 0.081 | 0 restraints |
S = 1.37 | Δρmax = 0.45 e Å−3 |
403 reflections | Δρmin = −1.23 e Å−3 |
Geometry. All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell s.u.'s are taken into account individually in the estimation of s.u.'s in distances, angles and torsion angles; correlations between s.u.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > 2σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Ca1 | 0.00606 (9) | 0.74551 (9) | 0.25 | 0.0038 (3) | |
Ca2 | 0.3333 | 0.6667 | −0.00344 (14) | 0.0046 (3) | |
P1 | 0.37482 (11) | 0.96721 (11) | 0.25 | 0.0024 (3) | |
O2 | −0.3438 (3) | 0.5074 (3) | 0.25 | 0.0060 (6) | |
O3 | −0.0868 (2) | 0.6471 (3) | −0.0666 (3) | 0.0104 (5) | |
O4 | 0.1279 (3) | 0.5929 (3) | 0.25 | 0.0065 (6) | |
Cl1 | 0 | 1 | 0.4413 (4) | 0.0146 (7) | 0.5 |
U11 | U22 | U33 | U12 | U13 | U23 | |
Ca1 | 0.0042 (4) | 0.0040 (4) | 0.0038 (4) | 0.0026 (3) | 0 | 0 |
Ca2 | 0.0056 (4) | 0.0056 (4) | 0.0026 (5) | 0.00278 (19) | 0 | 0 |
P1 | 0.0016 (5) | 0.0011 (5) | 0.0038 (5) | 0.0003 (4) | 0 | 0 |
O2 | 0.0079 (14) | 0.0057 (13) | 0.0077 (14) | 0.0059 (11) | 0 | 0 |
O3 | 0.0059 (9) | 0.0170 (10) | 0.0099 (11) | 0.0070 (8) | −0.0034 (8) | −0.0091 (9) |
O4 | 0.0046 (13) | 0.0029 (13) | 0.0125 (14) | 0.0024 (10) | 0 | 0 |
Cl1 | 0.0067 (6) | 0.0067 (6) | 0.0303 (18) | 0.0034 (3) | 0 | 0 |
Ca1—O4 | 2.295 (3) | Ca2—P1vi | 3.2105 (9) |
Ca1—O3 | 2.326 (2) | Ca2—P1ix | 3.2105 (9) |
Ca1—O3i | 2.326 (2) | P1—O3iii | 1.534 (2) |
Ca1—O3ii | 2.523 (2) | P1—O3ii | 1.534 (2) |
Ca1—O3iii | 2.523 (2) | P1—O2x | 1.537 (3) |
Ca1—Cl1 | 2.7968 (14) | P1—O4ix | 1.546 (3) |
Ca1—Cl1i | 2.7968 (14) | P1—Ca2i | 3.2105 (9) |
Ca1—O2 | 2.981 (3) | P1—Ca1ix | 3.3914 (12) |
Ca1—P1 | 3.0977 (12) | O2—P1xi | 1.537 (3) |
Ca1—Cl1iv | 3.2391 (18) | O2—Ca2viii | 2.399 (2) |
Ca1—Cl1v | 3.2391 (18) | O2—Ca2xii | 2.399 (2) |
Ca1—P1vi | 3.3914 (12) | O3—P1xiii | 1.534 (2) |
Ca2—O2iii | 2.399 (2) | O3—Ca1xiii | 2.523 (2) |
Ca2—O2vii | 2.399 (2) | O3—Ca2viii | 2.797 (2) |
Ca2—O2viii | 2.399 (2) | O4—P1vi | 1.546 (3) |
Ca2—O4ix | 2.436 (2) | O4—Ca2i | 2.436 (2) |
Ca2—O4 | 2.436 (2) | Cl1—Cl1iv | 0.792 (5) |
Ca2—O4vi | 2.436 (2) | Cl1—Ca1x | 2.7968 (14) |
Ca2—O3iii | 2.797 (2) | Cl1—Ca1xi | 2.7968 (14) |
Ca2—O3viii | 2.797 (2) | Cl1—Ca1xiv | 3.2391 (18) |
Ca2—O3vii | 2.797 (2) | Cl1—Ca1iv | 3.2391 (18) |
Ca2—P1 | 3.2105 (9) | Cl1—Ca1xv | 3.2391 (18) |
O4—Ca1—O3 | 87.40 (6) | O2vii—Ca2—P1 | 88.57 (5) |
O4—Ca1—O3i | 87.40 (6) | O2viii—Ca2—P1 | 165.83 (6) |
O3—Ca1—O3i | 133.28 (11) | O4ix—Ca2—P1 | 27.68 (6) |
O4—Ca1—O3ii | 75.41 (8) | O4—Ca2—P1 | 66.82 (6) |
O3—Ca1—O3ii | 140.10 (8) | O4vi—Ca2—P1 | 99.13 (6) |
O3i—Ca1—O3ii | 82.38 (4) | O3iii—Ca2—P1 | 28.53 (4) |
O4—Ca1—O3iii | 75.41 (8) | O3viii—Ca2—P1 | 122.70 (5) |
O3—Ca1—O3iii | 82.38 (4) | O3vii—Ca2—P1 | 93.92 (4) |
O3i—Ca1—O3iii | 140.10 (8) | O2iii—Ca2—P1vi | 88.57 (6) |
O3ii—Ca1—O3iii | 58.69 (9) | O2vii—Ca2—P1vi | 165.83 (6) |
O4—Ca1—Cl1 | 143.44 (6) | O2viii—Ca2—P1vi | 99.34 (6) |
O3—Ca1—Cl1 | 127.47 (7) | O4ix—Ca2—P1vi | 99.13 (6) |
O3i—Ca1—Cl1 | 76.20 (7) | O4—Ca2—P1vi | 27.68 (6) |
O3ii—Ca1—Cl1 | 70.24 (5) | O4vi—Ca2—P1vi | 66.82 (6) |
O3iii—Ca1—Cl1 | 96.54 (6) | O3iii—Ca2—P1vi | 93.92 (4) |
O4—Ca1—Cl1i | 143.44 (6) | O3viii—Ca2—P1vi | 28.53 (4) |
O3—Ca1—Cl1i | 76.20 (7) | O3vii—Ca2—P1vi | 122.70 (5) |
O3i—Ca1—Cl1i | 127.47 (7) | P1—Ca2—P1vi | 94.29 (2) |
O3ii—Ca1—Cl1i | 96.54 (6) | O2iii—Ca2—P1ix | 165.83 (6) |
O3iii—Ca1—Cl1i | 70.24 (5) | O2vii—Ca2—P1ix | 99.34 (6) |
Cl1—Ca1—Cl1i | 54.94 (10) | O2viii—Ca2—P1ix | 88.57 (5) |
O4—Ca1—O2 | 104.52 (9) | O4ix—Ca2—P1ix | 66.82 (6) |
O3—Ca1—O2 | 68.29 (5) | O4—Ca2—P1ix | 99.13 (6) |
O3i—Ca1—O2 | 68.29 (5) | O4vi—Ca2—P1ix | 27.68 (6) |
O3ii—Ca1—O2 | 150.58 (5) | O3iii—Ca2—P1ix | 122.70 (5) |
O3iii—Ca1—O2 | 150.58 (5) | O3viii—Ca2—P1ix | 93.92 (4) |
Cl1—Ca1—O2 | 99.40 (5) | O3vii—Ca2—P1ix | 28.53 (4) |
Cl1i—Ca1—O2 | 99.40 (5) | P1—Ca2—P1ix | 94.29 (2) |
O4—Ca1—P1 | 70.37 (7) | P1vi—Ca2—P1ix | 94.29 (2) |
O3—Ca1—P1 | 110.84 (5) | O3iii—P1—O3ii | 107.46 (16) |
O3i—Ca1—P1 | 110.84 (5) | O3iii—P1—O2x | 112.11 (10) |
O3ii—Ca1—P1 | 29.47 (4) | O3ii—P1—O2x | 112.11 (10) |
O3iii—Ca1—P1 | 29.47 (4) | O3iii—P1—O4ix | 106.84 (10) |
Cl1—Ca1—P1 | 85.12 (2) | O3ii—P1—O4ix | 106.84 (10) |
Cl1i—Ca1—P1 | 85.12 (2) | O2x—P1—O4ix | 111.17 (15) |
O2—Ca1—P1 | 174.89 (6) | O3iii—P1—Ca1 | 54.03 (8) |
O4—Ca1—Cl1iv | 133.91 (4) | O3ii—P1—Ca1 | 54.03 (8) |
O3—Ca1—Cl1iv | 138.56 (6) | O2x—P1—Ca1 | 136.39 (12) |
O3i—Ca1—Cl1iv | 64.51 (6) | O4ix—P1—Ca1 | 112.44 (11) |
O3ii—Ca1—Cl1iv | 65.69 (5) | O3iii—P1—Ca2 | 60.58 (8) |
O3iii—Ca1—Cl1iv | 102.60 (6) | O3ii—P1—Ca2 | 111.55 (8) |
Cl1—Ca1—Cl1iv | 12.53 (8) | O2x—P1—Ca2 | 135.62 (7) |
Cl1i—Ca1—Cl1iv | 67.466 (19) | O4ix—P1—Ca2 | 47.07 (7) |
O2—Ca1—Cl1iv | 98.11 (4) | Ca1—P1—Ca2 | 78.20 (2) |
P1—Ca1—Cl1iv | 85.79 (2) | O3iii—P1—Ca2i | 111.55 (8) |
O4—Ca1—Cl1v | 133.91 (4) | O3ii—P1—Ca2i | 60.58 (8) |
O3—Ca1—Cl1v | 64.51 (6) | O2x—P1—Ca2i | 135.62 (7) |
O3i—Ca1—Cl1v | 138.56 (6) | O4ix—P1—Ca2i | 47.07 (7) |
O3ii—Ca1—Cl1v | 102.60 (6) | Ca1—P1—Ca2i | 78.20 (2) |
O3iii—Ca1—Cl1v | 65.69 (5) | Ca2—P1—Ca2i | 64.33 (3) |
Cl1—Ca1—Cl1v | 67.465 (19) | O3iii—P1—Ca1ix | 122.12 (9) |
Cl1i—Ca1—Cl1v | 12.53 (8) | O3ii—P1—Ca1ix | 122.12 (9) |
O2—Ca1—Cl1v | 98.11 (4) | O2x—P1—Ca1ix | 76.50 (11) |
P1—Ca1—Cl1v | 85.79 (2) | Ca1—P1—Ca1ix | 147.10 (4) |
Cl1iv—Ca1—Cl1v | 79.99 (8) | Ca2—P1—Ca1ix | 74.08 (2) |
O4—Ca1—P1vi | 22.53 (7) | Ca2i—P1—Ca1ix | 74.08 (2) |
O3—Ca1—P1vi | 78.88 (5) | O3iii—P1—Ca1x | 80.25 (9) |
O3i—Ca1—P1vi | 78.88 (5) | O3ii—P1—Ca1x | 80.25 (9) |
O3ii—Ca1—P1vi | 94.99 (5) | O2x—P1—Ca1x | 56.15 (11) |
O3iii—Ca1—P1vi | 94.99 (5) | O4ix—P1—Ca1x | 167.32 (11) |
Cl1—Ca1—P1vi | 152.42 (5) | Ca1—P1—Ca1x | 80.24 (3) |
Cl1i—Ca1—P1vi | 152.42 (5) | Ca2—P1—Ca1x | 140.79 (2) |
O2—Ca1—P1vi | 81.99 (6) | Ca2i—P1—Ca1x | 140.79 (2) |
P1—Ca1—P1vi | 92.90 (4) | Ca1ix—P1—Ca1x | 132.65 (4) |
Cl1iv—Ca1—P1vi | 139.93 (4) | P1xi—O2—Ca2viii | 133.47 (7) |
Cl1v—Ca1—P1vi | 139.93 (4) | P1xi—O2—Ca2xii | 133.47 (7) |
O2iii—Ca2—O2vii | 77.26 (7) | Ca2viii—O2—Ca2xii | 87.74 (9) |
O2iii—Ca2—O2viii | 77.26 (7) | P1xi—O2—Ca1 | 98.50 (13) |
O2vii—Ca2—O2viii | 77.26 (7) | Ca2viii—O2—Ca1 | 96.40 (8) |
O2iii—Ca2—O4ix | 126.45 (9) | Ca2xii—O2—Ca1 | 96.40 (8) |
O2vii—Ca2—O4ix | 89.84 (6) | P1xiii—O3—Ca1 | 138.83 (11) |
O2viii—Ca2—O4ix | 150.14 (9) | P1xiii—O3—Ca1xiii | 96.50 (10) |
O2iii—Ca2—O4 | 89.84 (6) | Ca1—O3—Ca1xiii | 119.33 (8) |
O2vii—Ca2—O4 | 150.14 (9) | P1xiii—O3—Ca2viii | 90.88 (10) |
O2viii—Ca2—O4 | 126.45 (9) | Ca1—O3—Ca2viii | 103.36 (8) |
O4ix—Ca2—O4 | 76.22 (7) | Ca1xiii—O3—Ca2viii | 96.69 (7) |
O2iii—Ca2—O4vi | 150.14 (9) | P1vi—O4—Ca1 | 122.81 (15) |
O2vii—Ca2—O4vi | 126.45 (9) | P1vi—O4—Ca2i | 105.25 (10) |
O2viii—Ca2—O4vi | 89.84 (6) | Ca1—O4—Ca2i | 114.47 (8) |
O4ix—Ca2—O4vi | 76.22 (7) | P1vi—O4—Ca2 | 105.25 (10) |
O4—Ca2—O4vi | 76.22 (7) | Ca1—O4—Ca2 | 114.47 (8) |
O2iii—Ca2—O3iii | 70.81 (7) | Ca2i—O4—Ca2 | 89.10 (9) |
O2vii—Ca2—O3iii | 82.00 (8) | Cl1iv—Cl1—Ca1x | 117.47 (5) |
O2viii—Ca2—O3iii | 145.00 (7) | Cl1iv—Cl1—Ca1 | 117.47 (5) |
O4ix—Ca2—O3iii | 55.89 (7) | Ca1x—Cl1—Ca1 | 100.42 (6) |
O4—Ca2—O3iii | 68.28 (8) | Cl1iv—Cl1—Ca1xi | 117.47 (5) |
O4vi—Ca2—O3iii | 125.11 (7) | Ca1x—Cl1—Ca1xi | 100.42 (6) |
O2iii—Ca2—O3viii | 82.00 (8) | Ca1—Cl1—Ca1xi | 100.42 (6) |
O2vii—Ca2—O3viii | 145.00 (7) | Cl1iv—Cl1—Ca1xiv | 50.00 (4) |
O2viii—Ca2—O3viii | 70.81 (7) | Ca1x—Cl1—Ca1xiv | 87.514 (17) |
O4ix—Ca2—O3viii | 125.11 (7) | Ca1—Cl1—Ca1xiv | 87.514 (17) |
O4—Ca2—O3viii | 55.89 (7) | Ca1xi—Cl1—Ca1xiv | 167.47 (8) |
O4vi—Ca2—O3viii | 68.28 (8) | Cl1iv—Cl1—Ca1iv | 50.00 (4) |
O3iii—Ca2—O3viii | 117.20 (3) | Ca1x—Cl1—Ca1iv | 87.514 (17) |
O2iii—Ca2—O3vii | 145.00 (7) | Ca1—Cl1—Ca1iv | 167.47 (8) |
O2vii—Ca2—O3vii | 70.81 (7) | Ca1xi—Cl1—Ca1iv | 87.514 (17) |
O2viii—Ca2—O3vii | 82.00 (8) | Ca1xiv—Cl1—Ca1iv | 83.13 (6) |
O4ix—Ca2—O3vii | 68.28 (8) | Cl1iv—Cl1—Ca1xv | 50.00 (4) |
O4—Ca2—O3vii | 125.11 (7) | Ca1x—Cl1—Ca1xv | 167.47 (8) |
O4vi—Ca2—O3vii | 55.89 (7) | Ca1—Cl1—Ca1xv | 87.514 (17) |
O3iii—Ca2—O3vii | 117.20 (3) | Ca1xi—Cl1—Ca1xv | 87.514 (17) |
O3viii—Ca2—O3vii | 117.20 (2) | Ca1xiv—Cl1—Ca1xv | 83.13 (6) |
O2iii—Ca2—P1 | 99.34 (6) | Ca1iv—Cl1—Ca1xv | 83.13 (6) |
O4—Ca1—P1—O3iii | 95.02 (10) | O3ii—Ca1—O2—Ca2viii | −130.17 (12) |
O3—Ca1—P1—O3iii | 15.82 (9) | O3iii—Ca1—O2—Ca2viii | 41.73 (17) |
O3i—Ca1—P1—O3iii | 174.23 (14) | Cl1—Ca1—O2—Ca2viii | 163.66 (7) |
O3ii—Ca1—P1—O3iii | −170.0 (2) | Cl1i—Ca1—O2—Ca2viii | 107.91 (7) |
Cl1—Ca1—P1—O3iii | −112.55 (11) | Cl1iv—Ca1—O2—Ca2viii | 176.27 (6) |
Cl1i—Ca1—P1—O3iii | −57.40 (11) | Cl1v—Ca1—O2—Ca2viii | 95.30 (7) |
Cl1iv—Ca1—P1—O3iii | −125.10 (11) | P1vi—Ca1—O2—Ca2viii | −44.22 (5) |
Cl1v—Ca1—P1—O3iii | −44.85 (11) | O3—Ca1—O2—Ca2xii | 125.38 (9) |
P1vi—Ca1—P1—O3iii | 95.02 (10) | O3i—Ca1—O2—Ca2xii | −36.95 (6) |
O4—Ca1—P1—O3ii | −95.02 (10) | O3ii—Ca1—O2—Ca2xii | −41.73 (17) |
O3—Ca1—P1—O3ii | −174.23 (14) | O3iii—Ca1—O2—Ca2xii | 130.17 (12) |
O3i—Ca1—P1—O3ii | −15.82 (9) | Cl1—Ca1—O2—Ca2xii | −107.91 (7) |
O3iii—Ca1—P1—O3ii | 170.0 (2) | Cl1i—Ca1—O2—Ca2xii | −163.66 (7) |
Cl1—Ca1—P1—O3ii | 57.40 (11) | Cl1iv—Ca1—O2—Ca2xii | −95.30 (7) |
Cl1i—Ca1—P1—O3ii | 112.55 (11) | Cl1v—Ca1—O2—Ca2xii | −176.27 (6) |
Cl1iv—Ca1—P1—O3ii | 44.85 (11) | O4—Ca1—O3—P1xiii | −32.2 (2) |
Cl1v—Ca1—P1—O3ii | 125.10 (11) | O3i—Ca1—O3—P1xiii | −116.19 (18) |
P1vi—Ca1—P1—O3ii | −95.02 (10) | O3ii—Ca1—O3—P1xiii | 31.2 (3) |
O4—Ca1—P1—O2x | 180 | O3iii—Ca1—O3—P1xiii | 43.4 (2) |
O3—Ca1—P1—O2x | 100.80 (6) | Cl1—Ca1—O3—P1xiii | 135.82 (17) |
O3i—Ca1—P1—O2x | −100.80 (6) | Cl1i—Ca1—O3—P1xiii | 114.8 (2) |
O3ii—Ca1—P1—O2x | −84.98 (10) | O2—Ca1—O3—P1xiii | −139.0 (2) |
O3iii—Ca1—P1—O2x | 84.98 (10) | P1—Ca1—O3—P1xiii | 35.6 (2) |
Cl1—Ca1—P1—O2x | −27.58 (5) | Cl1iv—Ca1—O3—P1xiii | 143.83 (15) |
Cl1i—Ca1—P1—O2x | 27.58 (5) | Cl1v—Ca1—O3—P1xiii | 110.0 (2) |
Cl1iv—Ca1—P1—O2x | −40.13 (4) | P1vi—Ca1—O3—P1xiii | −53.25 (19) |
Cl1v—Ca1—P1—O2x | 40.13 (4) | O4—Ca1—O3—Ca1xiii | −179.32 (11) |
P1vi—Ca1—P1—O2x | 180 | O3i—Ca1—O3—Ca1xiii | 96.71 (15) |
O4—Ca1—P1—O4ix | 0 | O3ii—Ca1—O3—Ca1xiii | −115.91 (7) |
O3—Ca1—P1—O4ix | −79.20 (6) | O3iii—Ca1—O3—Ca1xiii | −103.70 (6) |
O3i—Ca1—P1—O4ix | 79.20 (6) | Cl1—Ca1—O3—Ca1xiii | −11.28 (14) |
O3ii—Ca1—P1—O4ix | 95.02 (10) | Cl1i—Ca1—O3—Ca1xiii | −32.27 (8) |
O3iii—Ca1—P1—O4ix | −95.02 (10) | O2—Ca1—O3—Ca1xiii | 73.93 (10) |
Cl1—Ca1—P1—O4ix | 152.42 (5) | P1—Ca1—O3—Ca1xiii | −111.48 (8) |
Cl1i—Ca1—P1—O4ix | −152.42 (5) | Cl1iv—Ca1—O3—Ca1xiii | −3.27 (16) |
Cl1iv—Ca1—P1—O4ix | 139.87 (4) | Cl1v—Ca1—O3—Ca1xiii | −37.06 (7) |
Cl1v—Ca1—P1—O4ix | −139.87 (4) | P1vi—Ca1—O3—Ca1xiii | 159.65 (10) |
P1vi—Ca1—P1—O4ix | 0 | O4—Ca1—O3—Ca2viii | 74.97 (8) |
O4—Ca1—P1—Ca2 | 32.948 (16) | O3i—Ca1—O3—Ca2viii | −8.99 (17) |
O3—Ca1—P1—Ca2 | −46.25 (6) | O3ii—Ca1—O3—Ca2viii | 138.39 (12) |
O3i—Ca1—P1—Ca2 | 112.15 (6) | O3iii—Ca1—O3—Ca2viii | 150.59 (7) |
O3ii—Ca1—P1—Ca2 | 127.97 (10) | Cl1—Ca1—O3—Ca2viii | −116.98 (7) |
O3iii—Ca1—P1—Ca2 | −62.08 (10) | Cl1i—Ca1—O3—Ca2viii | −137.98 (6) |
Cl1—Ca1—P1—Ca2 | −174.63 (5) | O2—Ca1—O3—Ca2viii | −31.78 (7) |
Cl1i—Ca1—P1—Ca2 | −119.47 (5) | P1—Ca1—O3—Ca2viii | 142.81 (5) |
Cl1iv—Ca1—P1—Ca2 | 172.82 (4) | Cl1iv—Ca1—O3—Ca2viii | −108.97 (8) |
Cl1v—Ca1—P1—Ca2 | −106.93 (4) | Cl1v—Ca1—O3—Ca2viii | −142.76 (7) |
P1vi—Ca1—P1—Ca2 | 32.948 (16) | P1vi—Ca1—O3—Ca2viii | 53.94 (5) |
O4—Ca1—P1—Ca2i | −32.948 (16) | O3—Ca1—O4—P1vi | −66.78 (6) |
O3—Ca1—P1—Ca2i | −112.15 (6) | O3i—Ca1—O4—P1vi | 66.78 (6) |
O3i—Ca1—P1—Ca2i | 46.25 (6) | O3ii—Ca1—O4—P1vi | 149.58 (5) |
O3ii—Ca1—P1—Ca2i | 62.08 (10) | O3iii—Ca1—O4—P1vi | −149.58 (5) |
O3iii—Ca1—P1—Ca2i | −127.97 (10) | Cl1—Ca1—O4—P1vi | 129.25 (10) |
Cl1—Ca1—P1—Ca2i | 119.47 (5) | Cl1i—Ca1—O4—P1vi | −129.25 (10) |
Cl1i—Ca1—P1—Ca2i | 174.63 (5) | O2—Ca1—O4—P1vi | 0 |
Cl1iv—Ca1—P1—Ca2i | 106.93 (4) | P1—Ca1—O4—P1vi | 180 |
Cl1v—Ca1—P1—Ca2i | −172.82 (4) | Cl1iv—Ca1—O4—P1vi | 116.85 (7) |
P1vi—Ca1—P1—Ca2i | −32.948 (16) | Cl1v—Ca1—O4—P1vi | −116.85 (7) |
O4—Ca1—P1—Ca1ix | 0 | O3—Ca1—O4—Ca2i | 163.65 (10) |
O3—Ca1—P1—Ca1ix | −79.20 (6) | O3i—Ca1—O4—Ca2i | −62.80 (9) |
O3i—Ca1—P1—Ca1ix | 79.20 (6) | O3ii—Ca1—O4—Ca2i | 20.00 (8) |
O3ii—Ca1—P1—Ca1ix | 95.02 (10) | O3iii—Ca1—O4—Ca2i | 80.84 (10) |
O3iii—Ca1—P1—Ca1ix | −95.02 (10) | Cl1—Ca1—O4—Ca2i | −0.33 (16) |
Cl1—Ca1—P1—Ca1ix | 152.42 (5) | Cl1i—Ca1—O4—Ca2i | 101.18 (7) |
Cl1i—Ca1—P1—Ca1ix | −152.42 (5) | O2—Ca1—O4—Ca2i | −129.58 (8) |
Cl1iv—Ca1—P1—Ca1ix | 139.87 (4) | P1—Ca1—O4—Ca2i | 50.42 (8) |
Cl1v—Ca1—P1—Ca1ix | −139.87 (4) | Cl1iv—Ca1—O4—Ca2i | −12.73 (15) |
P1vi—Ca1—P1—Ca1ix | 0 | Cl1v—Ca1—O4—Ca2i | 113.57 (5) |
O4—Ca1—P1—Ca1x | 180 | P1vi—Ca1—O4—Ca2i | −129.58 (8) |
O3—Ca1—P1—Ca1x | 100.80 (6) | O3—Ca1—O4—Ca2 | 62.80 (9) |
O3i—Ca1—P1—Ca1x | −100.80 (6) | O3i—Ca1—O4—Ca2 | −163.65 (10) |
O3ii—Ca1—P1—Ca1x | −84.98 (10) | O3ii—Ca1—O4—Ca2 | −80.84 (10) |
O3iii—Ca1—P1—Ca1x | 84.98 (10) | O3iii—Ca1—O4—Ca2 | −20.00 (8) |
Cl1—Ca1—P1—Ca1x | −27.58 (5) | Cl1—Ca1—O4—Ca2 | −101.18 (7) |
Cl1i—Ca1—P1—Ca1x | 27.58 (5) | Cl1i—Ca1—O4—Ca2 | 0.33 (16) |
Cl1iv—Ca1—P1—Ca1x | −40.13 (4) | O2—Ca1—O4—Ca2 | 129.58 (8) |
Cl1v—Ca1—P1—Ca1x | 40.13 (4) | P1—Ca1—O4—Ca2 | −50.42 (8) |
P1vi—Ca1—P1—Ca1x | 180 | Cl1iv—Ca1—O4—Ca2 | −113.57 (5) |
O2iii—Ca2—P1—O3iii | −1.06 (11) | Cl1v—Ca1—O4—Ca2 | 12.73 (15) |
O2vii—Ca2—P1—O3iii | 75.79 (11) | P1vi—Ca1—O4—Ca2 | 129.58 (8) |
O2viii—Ca2—P1—O3iii | 73.8 (3) | O2iii—Ca2—O4—P1vi | 87.22 (11) |
O4ix—Ca2—P1—O3iii | 168.18 (13) | O2vii—Ca2—O4—P1vi | 150.63 (13) |
O4—Ca2—P1—O3iii | −86.84 (11) | O2viii—Ca2—O4—P1vi | 13.25 (14) |
O4vi—Ca2—P1—O3iii | −157.49 (11) | O4ix—Ca2—O4—P1vi | −145.02 (11) |
O3viii—Ca2—P1—O3iii | −87.50 (5) | O4vi—Ca2—O4—P1vi | −66.11 (14) |
O3vii—Ca2—P1—O3iii | 146.45 (10) | O3iii—Ca2—O4—P1vi | 156.57 (11) |
P1vi—Ca2—P1—O3iii | −90.31 (9) | O3viii—Ca2—O4—P1vi | 6.79 (8) |
P1ix—Ca2—P1—O3iii | 175.05 (9) | O3vii—Ca2—O4—P1vi | −94.68 (10) |
O2iii—Ca2—P1—O3ii | 97.44 (11) | P1—Ca2—O4—P1vi | −172.54 (11) |
O2vii—Ca2—P1—O3ii | 174.29 (11) | P1ix—Ca2—O4—P1vi | −81.76 (9) |
O2viii—Ca2—P1—O3ii | 172.3 (3) | O2iii—Ca2—O4—Ca1 | −50.60 (10) |
O4ix—Ca2—P1—O3ii | −93.33 (14) | O2vii—Ca2—O4—Ca1 | 12.81 (19) |
O4—Ca2—P1—O3ii | 11.65 (10) | O2viii—Ca2—O4—Ca1 | −124.57 (10) |
O4vi—Ca2—P1—O3ii | −59.00 (11) | O4ix—Ca2—O4—Ca1 | 77.16 (14) |
O3iii—Ca2—P1—O3ii | 98.50 (17) | O4vi—Ca2—O4—Ca1 | 156.07 (12) |
O3viii—Ca2—P1—O3ii | 10.99 (14) | O3iii—Ca2—O4—Ca1 | 18.75 (8) |
O3vii—Ca2—P1—O3ii | −115.06 (10) | O3viii—Ca2—O4—Ca1 | −131.03 (11) |
P1vi—Ca2—P1—O3ii | 8.19 (9) | O3vii—Ca2—O4—Ca1 | 127.50 (8) |
P1ix—Ca2—P1—O3ii | −86.46 (9) | P1—Ca2—O4—Ca1 | 49.64 (8) |
O2iii—Ca2—P1—O2x | −93.44 (16) | P1vi—Ca2—O4—Ca1 | −137.82 (15) |
O2vii—Ca2—P1—O2x | −16.60 (18) | P1ix—Ca2—O4—Ca1 | 140.42 (8) |
O2viii—Ca2—P1—O2x | −18.6 (2) | O2iii—Ca2—O4—Ca2i | −167.21 (9) |
O4ix—Ca2—P1—O2x | 75.79 (16) | O2vii—Ca2—O4—Ca2i | −103.80 (14) |
O4—Ca2—P1—O2x | −179.23 (14) | O2viii—Ca2—O4—Ca2i | 118.81 (8) |
O4vi—Ca2—P1—O2x | 110.12 (14) | O3iii—Ca2—O4—Ca2i | −97.86 (8) |
O3iii—Ca2—P1—O2x | −92.39 (15) | O3viii—Ca2—O4—Ca2i | 112.35 (10) |
O3viii—Ca2—P1—O2x | −179.89 (13) | O3vii—Ca2—O4—Ca2i | 10.89 (12) |
O3vii—Ca2—P1—O2x | 54.06 (13) | P1—Ca2—O4—Ca2i | −66.98 (6) |
P1vi—Ca2—P1—O2x | 177.30 (13) | P1vi—Ca2—O4—Ca2i | 105.57 (12) |
P1ix—Ca2—P1—O2x | 82.66 (13) | P1ix—Ca2—O4—Ca2i | 23.80 (7) |
O2iii—Ca2—P1—O4ix | −169.23 (11) | O4—Ca1—Cl1—Cl1iv | −45.48 (11) |
O2vii—Ca2—P1—O4ix | −92.39 (12) | O3—Ca1—Cl1—Cl1iv | 154.84 (7) |
O2viii—Ca2—P1—O4ix | −94.4 (3) | O3i—Ca1—Cl1—Cl1iv | 20.33 (6) |
O4—Ca2—P1—O4ix | 104.98 (15) | O3ii—Ca1—Cl1—Cl1iv | −66.42 (5) |
O4vi—Ca2—P1—O4ix | 34.33 (12) | O3iii—Ca1—Cl1—Cl1iv | −119.75 (4) |
O3iii—Ca2—P1—O4ix | −168.18 (13) | Cl1i—Ca1—Cl1—Cl1iv | 180.000 (2) |
O3viii—Ca2—P1—O4ix | 104.32 (11) | O2—Ca1—Cl1—Cl1iv | 85.06 (3) |
O3vii—Ca2—P1—O4ix | −21.73 (11) | P1—Ca1—Cl1—Cl1iv | −92.543 (12) |
P1vi—Ca2—P1—O4ix | 101.51 (10) | Cl1v—Ca1—Cl1—Cl1iv | 180.000 (2) |
P1ix—Ca2—P1—O4ix | 6.87 (10) | P1vi—Ca1—Cl1—Cl1iv | −5.63 (8) |
O2iii—Ca2—P1—Ca1 | 54.13 (6) | O4—Ca1—Cl1—Ca1x | 83.14 (13) |
O2vii—Ca2—P1—Ca1 | 130.97 (6) | O3—Ca1—Cl1—Ca1x | −76.53 (8) |
O2viii—Ca2—P1—Ca1 | 129.0 (3) | O3i—Ca1—Cl1—Ca1x | 148.95 (7) |
O4ix—Ca2—P1—Ca1 | −136.64 (10) | O3ii—Ca1—Cl1—Ca1x | 62.21 (6) |
O4—Ca2—P1—Ca1 | −31.66 (5) | O3iii—Ca1—Cl1—Ca1x | 8.87 (7) |
O4vi—Ca2—P1—Ca1 | −102.31 (6) | Cl1i—Ca1—Cl1—Ca1x | −51.38 (5) |
O3iii—Ca2—P1—Ca1 | 55.18 (9) | O2—Ca1—Cl1—Ca1x | −146.32 (5) |
O3viii—Ca2—P1—Ca1 | −32.32 (5) | P1—Ca1—Cl1—Ca1x | 36.08 (4) |
O3vii—Ca2—P1—Ca1 | −158.37 (4) | Cl1iv—Ca1—Cl1—Ca1x | 128.62 (5) |
P1vi—Ca2—P1—Ca1 | −35.13 (2) | Cl1v—Ca1—Cl1—Ca1x | −51.38 (5) |
P1ix—Ca2—P1—Ca1 | −129.769 (18) | P1vi—Ca1—Cl1—Ca1x | 122.99 (9) |
O2iii—Ca2—P1—Ca2i | 136.57 (6) | O4—Ca1—Cl1—Ca1xi | −174.11 (10) |
O2vii—Ca2—P1—Ca2i | −146.58 (6) | O3—Ca1—Cl1—Ca1xi | 26.22 (9) |
O2viii—Ca2—P1—Ca2i | −148.6 (3) | O3i—Ca1—Cl1—Ca1xi | −108.29 (7) |
O4ix—Ca2—P1—Ca2i | −54.19 (10) | O3ii—Ca1—Cl1—Ca1xi | 164.96 (8) |
O4—Ca2—P1—Ca2i | 50.79 (5) | O3iii—Ca1—Cl1—Ca1xi | 111.62 (6) |
O4vi—Ca2—P1—Ca2i | −19.86 (6) | Cl1i—Ca1—Cl1—Ca1xi | 51.38 (5) |
O3iii—Ca2—P1—Ca2i | 137.63 (9) | O2—Ca1—Cl1—Ca1xi | −43.56 (6) |
O3viii—Ca2—P1—Ca2i | 50.13 (5) | P1—Ca1—Cl1—Ca1xi | 138.83 (5) |
O3vii—Ca2—P1—Ca2i | −75.92 (4) | Cl1iv—Ca1—Cl1—Ca1xi | −128.62 (5) |
P1vi—Ca2—P1—Ca2i | 47.321 (13) | Cl1v—Ca1—Cl1—Ca1xi | 51.38 (5) |
P1ix—Ca2—P1—Ca2i | −47.321 (13) | P1vi—Ca1—Cl1—Ca1xi | −134.25 (9) |
O2iii—Ca2—P1—Ca1ix | −143.76 (6) | O4—Ca1—Cl1—Ca1xiv | −3.87 (12) |
O2vii—Ca2—P1—Ca1ix | −66.92 (6) | O3—Ca1—Cl1—Ca1xiv | −163.54 (7) |
O2viii—Ca2—P1—Ca1ix | −68.9 (3) | O3i—Ca1—Cl1—Ca1xiv | 61.94 (6) |
O4ix—Ca2—P1—Ca1ix | 25.47 (10) | O3ii—Ca1—Cl1—Ca1xiv | −24.81 (5) |
O4—Ca2—P1—Ca1ix | 130.45 (5) | O3iii—Ca1—Cl1—Ca1xiv | −78.14 (5) |
O4vi—Ca2—P1—Ca1ix | 59.80 (6) | Cl1i—Ca1—Cl1—Ca1xiv | −138.39 (3) |
O3iii—Ca2—P1—Ca1ix | −142.71 (9) | O2—Ca1—Cl1—Ca1xiv | 126.67 (4) |
O3viii—Ca2—P1—Ca1ix | 129.79 (5) | P1—Ca1—Cl1—Ca1xiv | −50.93 (2) |
O3vii—Ca2—P1—Ca1ix | 3.74 (4) | Cl1iv—Ca1—Cl1—Ca1xiv | 41.61 (3) |
P1vi—Ca2—P1—Ca1ix | 126.984 (19) | Cl1v—Ca1—Cl1—Ca1xiv | −138.39 (3) |
P1ix—Ca2—P1—Ca1ix | 32.342 (19) | P1vi—Ca1—Cl1—Ca1xiv | 35.98 (8) |
O2iii—Ca2—P1—Ca1x | −3.86 (7) | O4—Ca1—Cl1—Ca1iv | −45.48 (11) |
O2vii—Ca2—P1—Ca1x | 72.98 (7) | O3—Ca1—Cl1—Ca1iv | 154.84 (7) |
O2viii—Ca2—P1—Ca1x | 71.0 (3) | O3i—Ca1—Cl1—Ca1iv | 20.33 (5) |
O4ix—Ca2—P1—Ca1x | 165.37 (11) | O3ii—Ca1—Cl1—Ca1iv | −66.42 (5) |
O4—Ca2—P1—Ca1x | −89.65 (7) | O3iii—Ca1—Cl1—Ca1iv | −119.75 (4) |
O4vi—Ca2—P1—Ca1x | −160.30 (7) | Cl1i—Ca1—Cl1—Ca1iv | 180.000 (2) |
O3iii—Ca2—P1—Ca1x | −2.81 (9) | O2—Ca1—Cl1—Ca1iv | 85.06 (3) |
O3viii—Ca2—P1—Ca1x | −90.31 (7) | P1—Ca1—Cl1—Ca1iv | −92.543 (13) |
O3vii—Ca2—P1—Ca1x | 143.64 (6) | Cl1iv—Ca1—Cl1—Ca1iv | 0 |
P1vi—Ca2—P1—Ca1x | −93.12 (6) | Cl1v—Ca1—Cl1—Ca1iv | 180.000 (2) |
P1ix—Ca2—P1—Ca1x | 172.24 (5) | P1vi—Ca1—Cl1—Ca1iv | −5.63 (8) |
O4—Ca1—O2—P1xi | 180 | O4—Ca1—Cl1—Ca1xv | −87.09 (10) |
O3—Ca1—O2—P1xi | −98.83 (6) | O3—Ca1—Cl1—Ca1xv | 113.23 (8) |
O3i—Ca1—O2—P1xi | 98.83 (6) | O3i—Ca1—Cl1—Ca1xv | −21.28 (6) |
O3ii—Ca1—O2—P1xi | 94.05 (14) | O3ii—Ca1—Cl1—Ca1xv | −108.03 (7) |
O3iii—Ca1—O2—P1xi | −94.05 (14) | O3iii—Ca1—Cl1—Ca1xv | −161.37 (5) |
Cl1—Ca1—O2—P1xi | 27.88 (5) | Cl1i—Ca1—Cl1—Ca1xv | 138.39 (3) |
Cl1i—Ca1—O2—P1xi | −27.88 (5) | O2—Ca1—Cl1—Ca1xv | 43.45 (4) |
Cl1iv—Ca1—O2—P1xi | 40.48 (4) | P1—Ca1—Cl1—Ca1xv | −134.15 (4) |
Cl1v—Ca1—O2—P1xi | −40.48 (4) | Cl1iv—Ca1—Cl1—Ca1xv | −41.61 (3) |
O3—Ca1—O2—Ca2viii | 36.95 (6) | Cl1v—Ca1—Cl1—Ca1xv | 138.39 (3) |
O3i—Ca1—O2—Ca2viii | −125.38 (9) | P1vi—Ca1—Cl1—Ca1xv | −47.24 (8) |
Symmetry codes: (i) x, y, −z+1/2; (ii) x−y+1, x+1, z+1/2; (iii) x−y+1, x+1, −z; (iv) −x, −y+2, −z+1; (v) −x, −y+2, z−1/2; (vi) −y+1, x−y+1, z; (vii) y, −x+y, −z; (viii) −x, −y+1, −z; (ix) −x+y, −x+1, z; (x) −y+1, x−y+2, z; (xi) −x+y−1, −x+1, z; (xii) −x, −y+1, z+1/2; (xiii) y−1, −x+y, −z; (xiv) x−y+1, x+1, −z+1; (xv) y−1, −x+y, −z+1. |
3(O4P)·Cl·5(Ca) | Dx = 3.191 Mg m−3 |
Mr = 520.76 | Mo Kα radiation, λ = 0.7107 Å |
Trigonal, P63/m | Cell parameters from 1998 reflections |
Hall symbol: -P 6c | θ = 3.9–37.3° |
a = 9.6343 (1) Å | µ = 3.23 mm−1 |
c = 6.7430 (1) Å | T = 100 K |
V = 542.03 (1) Å3 | Prism, colourless |
Z = 2 | 0.17 × 0.07 × 0.05 mm |
F(000) = 516 |
BRUKER APPEX-II CCD diffractometer | 435 independent reflections |
Radiation source: fine-focus sealed tube | 414 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.044 |
ω and phi scans | θmax = 27.1°, θmin = 2.4° |
Absorption correction: multi-scan BRUKER SADABS | h = −12→0 |
Tmin = 0.685, Tmax = 1 | k = 0→12 |
15064 measured reflections | l = 0→8 |
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.015 | w = 1/[σ2(Fo2) + (0.016P)2 + 0.5862P] where P = (Fo2 + 2Fc2)/3 |
wR(F2) = 0.037 | (Δ/σ)max < 0.001 |
S = 1.05 | Δρmax = 0.32 e Å−3 |
435 reflections | Δρmin = −0.29 e Å−3 |
41 parameters | Extinction correction: SHELXL, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
0 restraints | Extinction coefficient: 0.0213 (12) |
3(O4P)·Cl·5(Ca) | Z = 2 |
Mr = 520.76 | Mo Kα radiation |
Trigonal, P63/m | µ = 3.23 mm−1 |
a = 9.6343 (1) Å | T = 100 K |
c = 6.7430 (1) Å | 0.17 × 0.07 × 0.05 mm |
V = 542.03 (1) Å3 |
BRUKER APPEX-II CCD diffractometer | 435 independent reflections |
Absorption correction: multi-scan BRUKER SADABS | 414 reflections with I > 2σ(I) |
Tmin = 0.685, Tmax = 1 | Rint = 0.044 |
15064 measured reflections |
R[F2 > 2σ(F2)] = 0.015 | 41 parameters |
wR(F2) = 0.037 | 0 restraints |
S = 1.05 | Δρmax = 0.32 e Å−3 |
435 reflections | Δρmin = −0.29 e Å−3 |
Geometry. All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell s.u.'s are taken into account individually in the estimation of s.u.'s in distances, angles and torsion angles; correlations between s.u.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > 2σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Ca1 | 0.00612 (5) | 0.74564 (5) | 0.25 | 0.00567 (14) | |
Ca2 | 0.3333 | 0.6667 | −0.00351 (7) | 0.00628 (15) | |
P1 | 0.37500 (6) | 0.96722 (6) | 0.25 | 0.00424 (15) | |
O2 | −0.34398 (19) | 0.50758 (18) | 0.25 | 0.0082 (3) | |
O3 | −0.08685 (13) | 0.64682 (14) | −0.06647 (17) | 0.0119 (3) | |
O4 | 0.12817 (18) | 0.59312 (18) | 0.25 | 0.0089 (3) | |
Cl1 | 0 | 1 | 0.4417 (2) | 0.0142 (3) | 0.5 |
U11 | U22 | U33 | U12 | U13 | U23 | |
Ca1 | 0.0065 (2) | 0.0064 (2) | 0.0048 (2) | 0.00381 (17) | 0 | 0 |
Ca2 | 0.00763 (19) | 0.00763 (19) | 0.0036 (3) | 0.00382 (9) | 0 | 0 |
P1 | 0.0042 (3) | 0.0037 (3) | 0.0046 (3) | 0.0018 (2) | 0 | 0 |
O2 | 0.0099 (7) | 0.0080 (7) | 0.0089 (7) | 0.0062 (6) | 0 | 0 |
O3 | 0.0082 (5) | 0.0194 (6) | 0.0102 (6) | 0.0084 (5) | −0.0032 (4) | −0.0091 (5) |
O4 | 0.0060 (7) | 0.0056 (7) | 0.0140 (8) | 0.0020 (6) | 0 | 0 |
Cl1 | 0.0084 (3) | 0.0084 (3) | 0.0257 (8) | 0.00421 (16) | 0 | 0 |
Ca1—O4 | 2.2956 (16) | Ca2—P1vi | 3.2102 (5) |
Ca1—O3 | 2.3259 (11) | Ca2—P1ix | 3.2102 (5) |
Ca1—O3i | 2.3259 (11) | P1—O3iii | 1.5342 (11) |
Ca1—O3ii | 2.5249 (12) | P1—O3ii | 1.5342 (11) |
Ca1—O3iii | 2.5249 (12) | P1—O2x | 1.5340 (16) |
Ca1—Cl1 | 2.7973 (8) | P1—O4ix | 1.5465 (16) |
Ca1—Cl1i | 2.7973 (8) | P1—Ca2i | 3.2102 (5) |
Ca1—O2 | 2.9835 (16) | P1—Ca1ix | 3.3908 (7) |
Ca1—P1 | 3.0985 (7) | O2—P1xi | 1.5340 (16) |
Ca1—Cl1iv | 3.2363 (9) | O2—Ca2viii | 2.4007 (11) |
Ca1—Cl1v | 3.2363 (9) | O2—Ca2xii | 2.4007 (11) |
Ca1—P1vi | 3.3908 (7) | O3—P1xiii | 1.5342 (11) |
Ca2—O2iii | 2.4007 (11) | O3—Ca1xiii | 2.5249 (12) |
Ca2—O2vii | 2.4007 (11) | O3—Ca2viii | 2.7949 (12) |
Ca2—O2viii | 2.4007 (11) | O4—P1vi | 1.5465 (16) |
Ca2—O4ix | 2.4353 (11) | O4—Ca2i | 2.4353 (11) |
Ca2—O4 | 2.4353 (11) | Cl1—Cl1iv | 0.786 (3) |
Ca2—O4vi | 2.4353 (11) | Cl1—Ca1x | 2.7973 (8) |
Ca2—O3iii | 2.7949 (12) | Cl1—Ca1xi | 2.7973 (8) |
Ca2—O3viii | 2.7949 (12) | Cl1—Ca1xiv | 3.2363 (9) |
Ca2—O3vii | 2.7949 (12) | Cl1—Ca1iv | 3.2363 (9) |
Ca2—P1 | 3.2102 (5) | Cl1—Ca1xv | 3.2363 (9) |
O4—Ca1—O3 | 87.34 (3) | O2vii—Ca2—P1 | 88.49 (3) |
O4—Ca1—O3i | 87.34 (3) | O2viii—Ca2—P1 | 165.84 (3) |
O3—Ca1—O3i | 133.12 (6) | O4ix—Ca2—P1 | 27.70 (4) |
O4—Ca1—O3ii | 75.31 (4) | O4—Ca2—P1 | 66.79 (4) |
O3—Ca1—O3ii | 140.12 (5) | O4vi—Ca2—P1 | 99.10 (3) |
O3i—Ca1—O3ii | 82.42 (2) | O3iii—Ca2—P1 | 28.54 (2) |
O4—Ca1—O3iii | 75.31 (4) | O3viii—Ca2—P1 | 122.70 (3) |
O3—Ca1—O3iii | 82.42 (2) | O3vii—Ca2—P1 | 93.92 (3) |
O3i—Ca1—O3iii | 140.12 (5) | O2iii—Ca2—P1vi | 88.49 (3) |
O3ii—Ca1—O3iii | 58.70 (5) | O2vii—Ca2—P1vi | 165.84 (3) |
O4—Ca1—Cl1 | 143.39 (3) | O2viii—Ca2—P1vi | 99.36 (3) |
O3—Ca1—Cl1 | 127.60 (4) | O4ix—Ca2—P1vi | 99.10 (3) |
O3i—Ca1—Cl1 | 76.24 (4) | O4—Ca2—P1vi | 27.70 (4) |
O3ii—Ca1—Cl1 | 70.28 (3) | O4vi—Ca2—P1vi | 66.79 (4) |
O3iii—Ca1—Cl1 | 96.65 (3) | O3iii—Ca2—P1vi | 93.92 (3) |
O4—Ca1—Cl1i | 143.39 (3) | O3viii—Ca2—P1vi | 28.54 (2) |
O3—Ca1—Cl1i | 76.24 (4) | O3vii—Ca2—P1vi | 122.70 (3) |
O3i—Ca1—Cl1i | 127.60 (4) | P1—Ca2—P1vi | 94.282 (12) |
O3ii—Ca1—Cl1i | 96.65 (3) | O2iii—Ca2—P1ix | 165.84 (3) |
O3iii—Ca1—Cl1i | 70.28 (3) | O2vii—Ca2—P1ix | 99.36 (3) |
Cl1—Ca1—Cl1i | 55.06 (5) | O2viii—Ca2—P1ix | 88.49 (3) |
O4—Ca1—O2 | 104.59 (5) | O4ix—Ca2—P1ix | 66.79 (4) |
O3—Ca1—O2 | 68.24 (3) | O4—Ca2—P1ix | 99.10 (3) |
O3i—Ca1—O2 | 68.24 (3) | O4vi—Ca2—P1ix | 27.70 (4) |
O3ii—Ca1—O2 | 150.57 (3) | O3iii—Ca2—P1ix | 122.70 (3) |
O3iii—Ca1—O2 | 150.57 (3) | O3viii—Ca2—P1ix | 93.92 (3) |
Cl1—Ca1—O2 | 99.35 (3) | O3vii—Ca2—P1ix | 28.54 (2) |
Cl1i—Ca1—O2 | 99.35 (3) | P1—Ca2—P1ix | 94.282 (12) |
O4—Ca1—P1 | 70.30 (4) | P1vi—Ca2—P1ix | 94.282 (12) |
O3—Ca1—P1 | 110.87 (3) | O3iii—P1—O3ii | 107.54 (9) |
O3i—Ca1—P1 | 110.87 (3) | O3iii—P1—O2x | 112.10 (5) |
O3ii—Ca1—P1 | 29.47 (3) | O3ii—P1—O2x | 112.10 (5) |
O3iii—Ca1—P1 | 29.47 (3) | O3iii—P1—O4ix | 106.75 (6) |
Cl1—Ca1—P1 | 85.169 (13) | O3ii—P1—O4ix | 106.75 (6) |
Cl1i—Ca1—P1 | 85.169 (13) | O2x—P1—O4ix | 111.28 (9) |
O2—Ca1—P1 | 174.89 (3) | O3iii—P1—Ca1 | 54.07 (5) |
O4—Ca1—Cl1iv | 133.93 (2) | O3ii—P1—Ca1 | 54.07 (5) |
O3—Ca1—Cl1iv | 138.60 (4) | O2x—P1—Ca1 | 136.32 (7) |
O3i—Ca1—Cl1iv | 64.63 (4) | O4ix—P1—Ca1 | 112.40 (6) |
O3ii—Ca1—Cl1iv | 65.76 (3) | O3iii—P1—Ca2 | 60.52 (5) |
O3iii—Ca1—Cl1iv | 102.65 (3) | O3ii—P1—Ca2 | 111.53 (5) |
Cl1—Ca1—Cl1iv | 12.43 (4) | O2x—P1—Ca2 | 135.65 (4) |
Cl1i—Ca1—Cl1iv | 67.490 (11) | O4ix—P1—Ca2 | 47.04 (4) |
O2—Ca1—Cl1iv | 98.08 (2) | Ca1—P1—Ca2 | 78.200 (13) |
P1—Ca1—Cl1iv | 85.825 (12) | O3iii—P1—Ca2i | 111.53 (5) |
O4—Ca1—Cl1v | 133.93 (2) | O3ii—P1—Ca2i | 60.52 (5) |
O3—Ca1—Cl1v | 64.63 (4) | O2x—P1—Ca2i | 135.65 (4) |
O3i—Ca1—Cl1v | 138.60 (4) | O4ix—P1—Ca2i | 47.04 (4) |
O3ii—Ca1—Cl1v | 102.65 (3) | Ca1—P1—Ca2i | 78.200 (13) |
O3iii—Ca1—Cl1v | 65.76 (3) | Ca2—P1—Ca2i | 64.349 (18) |
Cl1—Ca1—Cl1v | 67.490 (11) | O3iii—P1—Ca1ix | 122.06 (5) |
Cl1i—Ca1—Cl1v | 12.43 (4) | O3ii—P1—Ca1ix | 122.06 (5) |
O2—Ca1—Cl1v | 98.08 (2) | O2x—P1—Ca1ix | 76.55 (6) |
P1—Ca1—Cl1v | 85.825 (12) | Ca1—P1—Ca1ix | 147.13 (2) |
Cl1iv—Ca1—Cl1v | 79.92 (4) | Ca2—P1—Ca1ix | 74.098 (12) |
O4—Ca1—P1vi | 22.57 (4) | Ca2i—P1—Ca1ix | 74.098 (12) |
O3—Ca1—P1vi | 78.79 (3) | O3iii—P1—Ca1x | 80.26 (5) |
O3i—Ca1—P1vi | 78.79 (3) | O3ii—P1—Ca1x | 80.26 (5) |
O3ii—Ca1—P1vi | 94.93 (3) | O2x—P1—Ca1x | 56.15 (6) |
O3iii—Ca1—P1vi | 94.93 (3) | O4ix—P1—Ca1x | 167.43 (6) |
Cl1—Ca1—P1vi | 152.36 (3) | Ca1—P1—Ca1x | 80.168 (19) |
Cl1i—Ca1—P1vi | 152.36 (3) | Ca2—P1—Ca1x | 140.748 (13) |
O2—Ca1—P1vi | 82.02 (3) | Ca2i—P1—Ca1x | 140.748 (13) |
P1—Ca1—P1vi | 92.87 (2) | Ca1ix—P1—Ca1x | 132.70 (2) |
Cl1iv—Ca1—P1vi | 139.97 (2) | P1xi—O2—Ca2viii | 133.53 (4) |
Cl1v—Ca1—P1vi | 139.97 (2) | P1xi—O2—Ca2xii | 133.53 (4) |
O2iii—Ca2—O2vii | 77.35 (4) | Ca2viii—O2—Ca2xii | 87.63 (5) |
O2iii—Ca2—O2viii | 77.35 (4) | P1xi—O2—Ca1 | 98.57 (7) |
O2vii—Ca2—O2viii | 77.35 (4) | Ca2viii—O2—Ca1 | 96.34 (4) |
O2iii—Ca2—O4ix | 126.49 (5) | Ca2xii—O2—Ca1 | 96.34 (4) |
O2vii—Ca2—O4ix | 89.80 (4) | P1xiii—O3—Ca1 | 138.87 (6) |
O2viii—Ca2—O4ix | 150.06 (5) | P1xiii—O3—Ca1xiii | 96.46 (6) |
O2iii—Ca2—O4 | 89.80 (4) | Ca1—O3—Ca1xiii | 119.23 (5) |
O2vii—Ca2—O4 | 150.06 (5) | P1xiii—O3—Ca2viii | 90.94 (5) |
O2viii—Ca2—O4 | 126.49 (5) | Ca1—O3—Ca2viii | 103.46 (5) |
O4ix—Ca2—O4 | 76.17 (4) | Ca1xiii—O3—Ca2viii | 96.72 (4) |
O2iii—Ca2—O4vi | 150.06 (5) | P1vi—O4—Ca1 | 122.70 (8) |
O2vii—Ca2—O4vi | 126.49 (5) | P1vi—O4—Ca2i | 105.26 (6) |
O2viii—Ca2—O4vi | 89.80 (4) | Ca1—O4—Ca2i | 114.50 (5) |
O4ix—Ca2—O4vi | 76.17 (4) | P1vi—O4—Ca2 | 105.26 (6) |
O4—Ca2—O4vi | 76.17 (4) | Ca1—O4—Ca2 | 114.50 (5) |
O2iii—Ca2—O3iii | 70.82 (4) | Ca2i—O4—Ca2 | 89.17 (5) |
O2vii—Ca2—O3iii | 81.91 (4) | Cl1iv—Cl1—Ca1 | 117.53 (3) |
O2viii—Ca2—O3iii | 145.06 (4) | Cl1iv—Cl1—Ca1x | 117.53 (3) |
O4ix—Ca2—O3iii | 55.92 (4) | Ca1—Cl1—Ca1x | 100.34 (3) |
O4—Ca2—O3iii | 68.29 (4) | Cl1iv—Cl1—Ca1xi | 117.53 (3) |
O4vi—Ca2—O3iii | 125.09 (4) | Ca1—Cl1—Ca1xi | 100.34 (3) |
O2iii—Ca2—O3viii | 81.91 (4) | Ca1x—Cl1—Ca1xi | 100.34 (3) |
O2vii—Ca2—O3viii | 145.06 (4) | Cl1iv—Cl1—Ca1xiv | 50.038 (19) |
O2viii—Ca2—O3viii | 70.82 (4) | Ca1—Cl1—Ca1xiv | 87.536 (9) |
O4ix—Ca2—O3viii | 125.09 (4) | Ca1x—Cl1—Ca1xiv | 87.536 (9) |
O4—Ca2—O3viii | 55.92 (4) | Ca1xi—Cl1—Ca1xiv | 167.57 (4) |
O4vi—Ca2—O3viii | 68.29 (4) | Cl1iv—Cl1—Ca1iv | 50.04 (2) |
O3iii—Ca2—O3viii | 117.209 (14) | Ca1—Cl1—Ca1iv | 167.57 (4) |
O2iii—Ca2—O3vii | 145.06 (4) | Ca1x—Cl1—Ca1iv | 87.536 (9) |
O2vii—Ca2—O3vii | 70.82 (4) | Ca1xi—Cl1—Ca1iv | 87.536 (9) |
O2viii—Ca2—O3vii | 81.91 (4) | Ca1xiv—Cl1—Ca1iv | 83.18 (3) |
O4ix—Ca2—O3vii | 68.29 (4) | Cl1iv—Cl1—Ca1xv | 50.04 (2) |
O4—Ca2—O3vii | 125.09 (4) | Ca1—Cl1—Ca1xv | 87.536 (9) |
O4vi—Ca2—O3vii | 55.92 (4) | Ca1x—Cl1—Ca1xv | 167.57 (4) |
O3iii—Ca2—O3vii | 117.209 (14) | Ca1xi—Cl1—Ca1xv | 87.536 (9) |
O3viii—Ca2—O3vii | 117.209 (14) | Ca1xiv—Cl1—Ca1xv | 83.18 (3) |
O2iii—Ca2—P1 | 99.36 (3) | Ca1iv—Cl1—Ca1xv | 83.18 (3) |
O4—Ca1—P1—O3iii | 94.95 (6) | O3i—Ca1—O2—Ca2viii | −125.21 (5) |
O3—Ca1—P1—O3iii | 15.86 (5) | O3ii—Ca1—O2—Ca2viii | −130.04 (7) |
O3i—Ca1—P1—O3iii | 174.04 (8) | O3iii—Ca1—O2—Ca2viii | 41.73 (10) |
O3ii—Ca1—P1—O3iii | −170.09 (11) | Cl1—Ca1—O2—Ca2viii | 163.78 (4) |
Cl1—Ca1—P1—O3iii | −112.68 (6) | Cl1i—Ca1—O2—Ca2viii | 107.91 (4) |
Cl1i—Ca1—P1—O3iii | −57.41 (6) | Cl1iv—Ca1—O2—Ca2viii | 176.29 (3) |
Cl1iv—Ca1—P1—O3iii | −125.14 (6) | Cl1v—Ca1—O2—Ca2viii | 95.40 (4) |
Cl1v—Ca1—P1—O3iii | −44.96 (6) | O4—Ca1—O2—Ca2xii | 44.15 (3) |
P1vi—Ca1—P1—O3iii | 94.95 (6) | O3—Ca1—O2—Ca2xii | 125.21 (5) |
O4—Ca1—P1—O3ii | −94.95 (6) | O3i—Ca1—O2—Ca2xii | −36.90 (4) |
O3—Ca1—P1—O3ii | −174.04 (8) | O3ii—Ca1—O2—Ca2xii | −41.73 (10) |
O3i—Ca1—P1—O3ii | −15.86 (5) | O3iii—Ca1—O2—Ca2xii | 130.04 (7) |
O3iii—Ca1—P1—O3ii | 170.09 (11) | Cl1—Ca1—O2—Ca2xii | −107.91 (4) |
Cl1—Ca1—P1—O3ii | 57.41 (6) | Cl1i—Ca1—O2—Ca2xii | −163.78 (4) |
Cl1i—Ca1—P1—O3ii | 112.68 (6) | Cl1iv—Ca1—O2—Ca2xii | −95.40 (4) |
Cl1iv—Ca1—P1—O3ii | 44.96 (6) | Cl1v—Ca1—O2—Ca2xii | −176.29 (3) |
Cl1v—Ca1—P1—O3ii | 125.14 (6) | O4—Ca1—O3—P1xiii | −32.37 (11) |
P1vi—Ca1—P1—O3ii | −94.95 (6) | O3i—Ca1—O3—P1xiii | −116.23 (10) |
O4—Ca1—P1—O2x | 180 | O3ii—Ca1—O3—P1xiii | 30.79 (18) |
O3—Ca1—P1—O2x | 100.91 (3) | O3iii—Ca1—O3—P1xiii | 43.16 (13) |
O3i—Ca1—P1—O2x | −100.91 (3) | Cl1—Ca1—O3—P1xiii | 135.73 (9) |
O3ii—Ca1—P1—O2x | −85.05 (6) | Cl1i—Ca1—O3—P1xiii | 114.63 (11) |
O3iii—Ca1—P1—O2x | 85.05 (6) | O2—Ca1—O3—P1xiii | −139.24 (12) |
Cl1—Ca1—P1—O2x | −27.64 (3) | P1—Ca1—O3—P1xiii | 35.36 (12) |
Cl1i—Ca1—P1—O2x | 27.63 (3) | Cl1iv—Ca1—O3—P1xiii | 143.71 (9) |
Cl1iv—Ca1—P1—O2x | −40.09 (2) | Cl1v—Ca1—O3—P1xiii | 109.87 (11) |
Cl1v—Ca1—P1—O2x | 40.09 (2) | P1vi—Ca1—O3—P1xiii | −53.44 (11) |
P1vi—Ca1—P1—O2x | 180 | O4—Ca1—O3—Ca1xiii | −179.18 (6) |
O4—Ca1—P1—O4ix | 0 | O3i—Ca1—O3—Ca1xiii | 96.97 (8) |
O3—Ca1—P1—O4ix | −79.09 (3) | O3ii—Ca1—O3—Ca1xiii | −116.01 (4) |
O3i—Ca1—P1—O4ix | 79.09 (3) | O3iii—Ca1—O3—Ca1xiii | −103.65 (3) |
O3ii—Ca1—P1—O4ix | 94.95 (6) | Cl1—Ca1—O3—Ca1xiii | −11.08 (8) |
O3iii—Ca1—P1—O4ix | −94.95 (6) | Cl1i—Ca1—O3—Ca1xiii | −32.18 (5) |
Cl1—Ca1—P1—O4ix | 152.37 (3) | O2—Ca1—O3—Ca1xiii | 73.96 (6) |
Cl1i—Ca1—P1—O4ix | −152.36 (3) | P1—Ca1—O3—Ca1xiii | −111.44 (4) |
Cl1iv—Ca1—P1—O4ix | 139.91 (2) | Cl1iv—Ca1—O3—Ca1xiii | −3.10 (9) |
Cl1v—Ca1—P1—O4ix | −139.91 (2) | Cl1v—Ca1—O3—Ca1xiii | −36.93 (4) |
P1vi—Ca1—P1—O4ix | 0 | P1vi—Ca1—O3—Ca1xiii | 159.76 (5) |
O4—Ca1—P1—Ca2 | 32.956 (9) | O4—Ca1—O3—Ca2viii | 75.05 (5) |
O3—Ca1—P1—Ca2 | −46.13 (4) | O3i—Ca1—O3—Ca2viii | −8.80 (9) |
O3i—Ca1—P1—Ca2 | 112.05 (3) | O3ii—Ca1—O3—Ca2viii | 138.22 (7) |
O3ii—Ca1—P1—Ca2 | 127.91 (6) | O3iii—Ca1—O3—Ca2viii | 150.59 (4) |
O3iii—Ca1—P1—Ca2 | −62.00 (6) | Cl1—Ca1—O3—Ca2viii | −116.85 (4) |
Cl1—Ca1—P1—Ca2 | −174.68 (3) | Cl1i—Ca1—O3—Ca2viii | −137.94 (4) |
Cl1i—Ca1—P1—Ca2 | −119.41 (3) | O2—Ca1—O3—Ca2viii | −31.81 (4) |
Cl1iv—Ca1—P1—Ca2 | 172.87 (2) | P1—Ca1—O3—Ca2viii | 142.79 (3) |
Cl1v—Ca1—P1—Ca2 | −106.95 (2) | Cl1iv—Ca1—O3—Ca2viii | −108.86 (5) |
P1vi—Ca1—P1—Ca2 | 32.956 (9) | Cl1v—Ca1—O3—Ca2viii | −142.70 (4) |
O4—Ca1—P1—Ca2i | −32.956 (9) | P1vi—Ca1—O3—Ca2viii | 53.99 (3) |
O3—Ca1—P1—Ca2i | −112.05 (3) | O3—Ca1—O4—P1vi | −66.70 (3) |
O3i—Ca1—P1—Ca2i | 46.13 (4) | O3i—Ca1—O4—P1vi | 66.70 (3) |
O3ii—Ca1—P1—Ca2i | 62.00 (6) | O3ii—Ca1—O4—P1vi | 149.56 (3) |
O3iii—Ca1—P1—Ca2i | −127.91 (6) | O3iii—Ca1—O4—P1vi | −149.56 (3) |
Cl1—Ca1—P1—Ca2i | 119.41 (3) | Cl1—Ca1—O4—P1vi | 129.20 (5) |
Cl1i—Ca1—P1—Ca2i | 174.68 (3) | Cl1i—Ca1—O4—P1vi | −129.20 (5) |
Cl1iv—Ca1—P1—Ca2i | 106.95 (2) | O2—Ca1—O4—P1vi | 0 |
Cl1v—Ca1—P1—Ca2i | −172.87 (2) | P1—Ca1—O4—P1vi | 180 |
P1vi—Ca1—P1—Ca2i | −32.956 (9) | Cl1iv—Ca1—O4—P1vi | 116.89 (4) |
O4—Ca1—P1—Ca1ix | 0 | Cl1v—Ca1—O4—P1vi | −116.89 (4) |
O3—Ca1—P1—Ca1ix | −79.09 (3) | O3—Ca1—O4—Ca2i | 163.78 (5) |
O3i—Ca1—P1—Ca1ix | 79.09 (3) | O3i—Ca1—O4—Ca2i | −62.82 (5) |
O3ii—Ca1—P1—Ca1ix | 94.95 (6) | O3ii—Ca1—O4—Ca2i | 20.04 (5) |
O3iii—Ca1—P1—Ca1ix | −94.95 (6) | O3iii—Ca1—O4—Ca2i | 80.92 (6) |
Cl1—Ca1—P1—Ca1ix | 152.37 (3) | Cl1—Ca1—O4—Ca2i | −0.32 (9) |
Cl1i—Ca1—P1—Ca1ix | −152.36 (3) | Cl1i—Ca1—O4—Ca2i | 101.28 (4) |
Cl1iv—Ca1—P1—Ca1ix | 139.91 (2) | O2—Ca1—O4—Ca2i | −129.52 (4) |
Cl1v—Ca1—P1—Ca1ix | −139.91 (2) | P1—Ca1—O4—Ca2i | 50.48 (4) |
P1vi—Ca1—P1—Ca1ix | 0 | Cl1iv—Ca1—O4—Ca2i | −12.63 (8) |
O4—Ca1—P1—Ca1x | 180 | Cl1v—Ca1—O4—Ca2i | 113.59 (3) |
O3—Ca1—P1—Ca1x | 100.91 (3) | P1vi—Ca1—O4—Ca2i | −129.52 (4) |
O3i—Ca1—P1—Ca1x | −100.91 (3) | O3—Ca1—O4—Ca2 | 62.82 (5) |
O3ii—Ca1—P1—Ca1x | −85.05 (6) | O3i—Ca1—O4—Ca2 | −163.78 (5) |
O3iii—Ca1—P1—Ca1x | 85.05 (6) | O3ii—Ca1—O4—Ca2 | −80.92 (6) |
Cl1—Ca1—P1—Ca1x | −27.64 (3) | O3iii—Ca1—O4—Ca2 | −20.04 (5) |
Cl1i—Ca1—P1—Ca1x | 27.64 (3) | Cl1—Ca1—O4—Ca2 | −101.28 (4) |
Cl1iv—Ca1—P1—Ca1x | −40.09 (2) | Cl1i—Ca1—O4—Ca2 | 0.32 (9) |
Cl1v—Ca1—P1—Ca1x | 40.09 (2) | O2—Ca1—O4—Ca2 | 129.52 (4) |
P1vi—Ca1—P1—Ca1x | 180 | P1—Ca1—O4—Ca2 | −50.48 (4) |
O2iii—Ca2—P1—O3iii | −1.17 (6) | Cl1iv—Ca1—O4—Ca2 | −113.59 (3) |
O2vii—Ca2—P1—O3iii | 75.75 (6) | Cl1v—Ca1—O4—Ca2 | 12.63 (8) |
O2viii—Ca2—P1—O3iii | 74.14 (15) | P1vi—Ca1—O4—Ca2 | 129.52 (4) |
O4ix—Ca2—P1—O3iii | 168.20 (8) | O2iii—Ca2—O4—P1vi | 87.13 (6) |
O4—Ca2—P1—O3iii | −86.90 (6) | O2vii—Ca2—O4—P1vi | 150.72 (7) |
O4vi—Ca2—P1—O3iii | −157.50 (6) | O2viii—Ca2—O4—P1vi | 13.09 (8) |
O3viii—Ca2—P1—O3iii | −87.52 (3) | O4ix—Ca2—O4—P1vi | −145.04 (6) |
O3vii—Ca2—P1—O3iii | 146.41 (6) | O4vi—Ca2—O4—P1vi | −66.16 (8) |
P1vi—Ca2—P1—O3iii | −90.34 (5) | O3iii—Ca2—O4—P1vi | 156.51 (6) |
P1ix—Ca2—P1—O3iii | 175.03 (5) | O3viii—Ca2—O4—P1vi | 6.77 (4) |
O2iii—Ca2—P1—O3ii | 97.42 (6) | O3vii—Ca2—O4—P1vi | −94.72 (6) |
O2vii—Ca2—P1—O3ii | 174.33 (6) | P1—Ca2—O4—P1vi | −172.59 (6) |
O2viii—Ca2—P1—O3ii | 172.72 (15) | P1ix—Ca2—O4—P1vi | −81.81 (5) |
O4ix—Ca2—P1—O3ii | −93.22 (8) | O2iii—Ca2—O4—Ca1 | −50.58 (6) |
O4—Ca2—P1—O3ii | 11.69 (6) | O2vii—Ca2—O4—Ca1 | 13.01 (11) |
O4vi—Ca2—P1—O3ii | −58.92 (6) | O2viii—Ca2—O4—Ca1 | −124.62 (6) |
O3iii—Ca2—P1—O3ii | 98.58 (10) | O4ix—Ca2—O4—Ca1 | 77.25 (8) |
O3viii—Ca2—P1—O3ii | 11.06 (8) | O4vi—Ca2—O4—Ca1 | 156.13 (7) |
O3vii—Ca2—P1—O3ii | −115.01 (6) | O3iii—Ca2—O4—Ca1 | 18.80 (4) |
P1vi—Ca2—P1—O3ii | 8.24 (5) | O3viii—Ca2—O4—Ca1 | −130.93 (6) |
P1ix—Ca2—P1—O3ii | −86.39 (5) | O3vii—Ca2—O4—Ca1 | 127.57 (4) |
O2iii—Ca2—P1—O2x | −93.45 (9) | P1—Ca2—O4—Ca1 | 49.70 (4) |
O2vii—Ca2—P1—O2x | −16.53 (10) | P1vi—Ca2—O4—Ca1 | −137.71 (8) |
O2viii—Ca2—P1—O2x | −18.14 (13) | P1ix—Ca2—O4—Ca1 | 140.48 (4) |
O4ix—Ca2—P1—O2x | 75.92 (9) | O2iii—Ca2—O4—Ca2i | −167.27 (5) |
O4—Ca2—P1—O2x | −179.18 (8) | O2vii—Ca2—O4—Ca2i | −103.68 (8) |
O4vi—Ca2—P1—O2x | 110.22 (8) | O2viii—Ca2—O4—Ca2i | 118.69 (5) |
O3iii—Ca2—P1—O2x | −92.28 (8) | O3iii—Ca2—O4—Ca2i | −97.89 (5) |
O3viii—Ca2—P1—O2x | −179.80 (7) | O3viii—Ca2—O4—Ca2i | 112.37 (6) |
O3vii—Ca2—P1—O2x | 54.13 (8) | O3vii—Ca2—O4—Ca2i | 10.88 (7) |
P1vi—Ca2—P1—O2x | 177.38 (7) | P1—Ca2—O4—Ca2i | −66.99 (3) |
P1ix—Ca2—P1—O2x | 82.75 (7) | P1vi—Ca2—O4—Ca2i | 105.60 (7) |
O2iii—Ca2—P1—O4ix | −169.37 (7) | P1ix—Ca2—O4—Ca2i | 23.79 (4) |
O2vii—Ca2—P1—O4ix | −92.45 (7) | O4—Ca1—Cl1—Cl1iv | −45.45 (6) |
O2viii—Ca2—P1—O4ix | −94.07 (15) | O3—Ca1—Cl1—Cl1iv | 154.75 (4) |
O4—Ca2—P1—O4ix | 104.90 (9) | O3i—Ca1—Cl1—Cl1iv | 20.36 (3) |
O4vi—Ca2—P1—O4ix | 34.30 (7) | O3ii—Ca1—Cl1—Cl1iv | −66.40 (3) |
O3iii—Ca2—P1—O4ix | −168.20 (8) | O3iii—Ca1—Cl1—Cl1iv | −119.72 (3) |
O3viii—Ca2—P1—O4ix | 104.28 (7) | Cl1i—Ca1—Cl1—Cl1iv | 180 |
O3vii—Ca2—P1—O4ix | −21.79 (6) | O2—Ca1—Cl1—Cl1iv | 85.075 (16) |
P1vi—Ca2—P1—O4ix | 101.46 (6) | P1—Ca1—Cl1—Cl1iv | −92.525 (7) |
P1ix—Ca2—P1—O4ix | 6.83 (6) | Cl1v—Ca1—Cl1—Cl1iv | 180 |
O2iii—Ca2—P1—Ca1 | 54.04 (3) | P1vi—Ca1—Cl1—Cl1iv | −5.57 (4) |
O2vii—Ca2—P1—Ca1 | 130.96 (3) | O4—Ca1—Cl1—Ca1x | 83.23 (7) |
O2viii—Ca2—P1—Ca1 | 129.34 (14) | O3—Ca1—Cl1—Ca1x | −76.57 (4) |
O4ix—Ca2—P1—Ca1 | −136.59 (6) | O3i—Ca1—Cl1—Ca1x | 149.04 (4) |
O4—Ca2—P1—Ca1 | −31.69 (3) | O3ii—Ca1—Cl1—Ca1x | 62.28 (3) |
O4vi—Ca2—P1—Ca1 | −102.29 (3) | O3iii—Ca1—Cl1—Ca1x | 8.96 (4) |
O3iii—Ca2—P1—Ca1 | 55.21 (5) | Cl1i—Ca1—Cl1—Ca1x | −51.32 (2) |
O3viii—Ca2—P1—Ca1 | −32.31 (3) | O2—Ca1—Cl1—Ca1x | −146.25 (2) |
O3vii—Ca2—P1—Ca1 | −158.38 (3) | P1—Ca1—Cl1—Ca1x | 36.15 (2) |
P1vi—Ca2—P1—Ca1 | −35.133 (11) | Cl1iv—Ca1—Cl1—Ca1x | 128.68 (3) |
P1ix—Ca2—P1—Ca1 | −129.762 (10) | Cl1v—Ca1—Cl1—Ca1x | −51.32 (2) |
O2iii—Ca2—P1—Ca2i | 136.49 (3) | P1vi—Ca1—Cl1—Ca1x | 123.11 (5) |
O2vii—Ca2—P1—Ca2i | −146.59 (3) | O4—Ca1—Cl1—Ca1xi | −174.13 (5) |
O2viii—Ca2—P1—Ca2i | −148.21 (14) | O3—Ca1—Cl1—Ca1xi | 26.07 (5) |
O4ix—Ca2—P1—Ca2i | −54.14 (6) | O3i—Ca1—Cl1—Ca1xi | −108.32 (4) |
O4—Ca2—P1—Ca2i | 50.76 (3) | O3ii—Ca1—Cl1—Ca1xi | 164.92 (4) |
O4vi—Ca2—P1—Ca2i | −19.84 (3) | O3iii—Ca1—Cl1—Ca1xi | 111.60 (3) |
O3iii—Ca2—P1—Ca2i | 137.66 (5) | Cl1i—Ca1—Cl1—Ca1xi | 51.32 (2) |
O3viii—Ca2—P1—Ca2i | 50.13 (3) | O2—Ca1—Cl1—Ca1xi | −43.60 (3) |
O3vii—Ca2—P1—Ca2i | −75.93 (2) | P1—Ca1—Cl1—Ca1xi | 138.80 (3) |
P1vi—Ca2—P1—Ca2i | 47.314 (7) | Cl1iv—Ca1—Cl1—Ca1xi | −128.68 (3) |
P1ix—Ca2—P1—Ca2i | −47.314 (7) | Cl1v—Ca1—Cl1—Ca1xi | 51.32 (2) |
O2iii—Ca2—P1—Ca1ix | −143.83 (3) | P1vi—Ca1—Cl1—Ca1xi | −134.25 (5) |
O2vii—Ca2—P1—Ca1ix | −66.92 (3) | O4—Ca1—Cl1—Ca1xiv | −3.82 (7) |
O2viii—Ca2—P1—Ca1ix | −68.53 (14) | O3—Ca1—Cl1—Ca1xiv | −163.61 (4) |
O4ix—Ca2—P1—Ca1ix | 25.53 (6) | O3i—Ca1—Cl1—Ca1xiv | 62.00 (3) |
O4—Ca2—P1—Ca1ix | 130.44 (3) | O3ii—Ca1—Cl1—Ca1xiv | −24.76 (3) |
O4vi—Ca2—P1—Ca1ix | 59.83 (3) | O3iii—Ca1—Cl1—Ca1xiv | −78.08 (3) |
O3iii—Ca2—P1—Ca1ix | −142.67 (5) | Cl1i—Ca1—Cl1—Ca1xiv | −138.364 (15) |
O3viii—Ca2—P1—Ca1ix | 129.81 (3) | O2—Ca1—Cl1—Ca1xiv | 126.71 (2) |
O3vii—Ca2—P1—Ca1ix | 3.74 (2) | P1—Ca1—Cl1—Ca1xiv | −50.889 (13) |
P1vi—Ca2—P1—Ca1ix | 126.989 (10) | Cl1iv—Ca1—Cl1—Ca1xiv | 41.636 (16) |
P1ix—Ca2—P1—Ca1ix | 32.361 (11) | Cl1v—Ca1—Cl1—Ca1xiv | −138.364 (15) |
O2iii—Ca2—P1—Ca1x | −3.86 (4) | P1vi—Ca1—Cl1—Ca1xiv | 36.07 (5) |
O2vii—Ca2—P1—Ca1x | 73.06 (4) | O4—Ca1—Cl1—Ca1iv | −45.45 (6) |
O2viii—Ca2—P1—Ca1x | 71.44 (15) | O3—Ca1—Cl1—Ca1iv | 154.75 (4) |
O4ix—Ca2—P1—Ca1x | 165.51 (7) | O3i—Ca1—Cl1—Ca1iv | 20.36 (3) |
O4—Ca2—P1—Ca1x | −89.59 (4) | O3ii—Ca1—Cl1—Ca1iv | −66.40 (3) |
O4vi—Ca2—P1—Ca1x | −160.19 (4) | O3iii—Ca1—Cl1—Ca1iv | −119.72 (3) |
O3iii—Ca2—P1—Ca1x | −2.69 (5) | Cl1i—Ca1—Cl1—Ca1iv | 180 |
O3viii—Ca2—P1—Ca1x | −90.21 (4) | O2—Ca1—Cl1—Ca1iv | 85.075 (16) |
O3vii—Ca2—P1—Ca1x | 143.72 (3) | P1—Ca1—Cl1—Ca1iv | −92.525 (7) |
P1vi—Ca2—P1—Ca1x | −93.03 (3) | Cl1iv—Ca1—Cl1—Ca1iv | 0 |
P1ix—Ca2—P1—Ca1x | 172.34 (3) | Cl1v—Ca1—Cl1—Ca1iv | 180 |
O4—Ca1—O2—P1xi | 180 | P1vi—Ca1—Cl1—Ca1iv | −5.57 (4) |
O3—Ca1—O2—P1xi | −98.94 (3) | O4—Ca1—Cl1—Ca1xv | −87.09 (6) |
O3i—Ca1—O2—P1xi | 98.94 (3) | O3—Ca1—Cl1—Ca1xv | 113.12 (4) |
O3ii—Ca1—O2—P1xi | 94.11 (8) | O3i—Ca1—Cl1—Ca1xv | −21.28 (3) |
O3iii—Ca1—O2—P1xi | −94.11 (8) | O3ii—Ca1—Cl1—Ca1xv | −108.04 (4) |
Cl1—Ca1—O2—P1xi | 27.93 (3) | O3iii—Ca1—Cl1—Ca1xv | −161.36 (3) |
Cl1i—Ca1—O2—P1xi | −27.93 (3) | Cl1i—Ca1—Cl1—Ca1xv | 138.364 (15) |
Cl1iv—Ca1—O2—P1xi | 40.44 (2) | O2—Ca1—Cl1—Ca1xv | 43.44 (2) |
Cl1v—Ca1—O2—P1xi | −40.44 (2) | P1—Ca1—Cl1—Ca1xv | −134.161 (19) |
P1vi—Ca1—O2—P1xi | 180 | Cl1iv—Ca1—Cl1—Ca1xv | −41.636 (16) |
O4—Ca1—O2—Ca2viii | −44.15 (3) | Cl1v—Ca1—Cl1—Ca1xv | 138.364 (15) |
O3—Ca1—O2—Ca2viii | 36.90 (4) | P1vi—Ca1—Cl1—Ca1xv | −47.21 (4) |
Symmetry codes: (i) x, y, −z+1/2; (ii) x−y+1, x+1, z+1/2; (iii) x−y+1, x+1, −z; (iv) −x, −y+2, −z+1; (v) −x, −y+2, z−1/2; (vi) −y+1, x−y+1, z; (vii) y, −x+y, −z; (viii) −x, −y+1, −z; (ix) −x+y, −x+1, z; (x) −y+1, x−y+2, z; (xi) −x+y−1, −x+1, z; (xii) −x, −y+1, z+1/2; (xiii) y−1, −x+y, −z; (xiv) x−y+1, x+1, −z+1; (xv) y−1, −x+y, −z+1. |
Ca5ClO12P3 | F(000) = 1032 |
Mr = 520.76 | Dx = 3.176 Mg m−3 |
MOnoclinic, P21/c | Mo Kα radiation, λ = 0.7107 Å |
Hall symbol: -P 2ybc | Cell parameters from 1997 reflections |
a = 9.6410 (2) Å | θ = 3.9–27.4° |
b = 6.7620 (3) Å | µ = 3.21 mm−1 |
c = 19.2850 (6) Å | T = 293 K |
β = 119.984 (1)° | Prism, colourless |
V = 1088.97 (6) Å3 | 0.25 × 0.12 × 0.05 mm |
Z = 4 |
BRUKER APPEX-II CCD diffractometer | 2218 independent reflections |
Radiation source: fine-focus sealed tube | 1276 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.024 |
ω and phi scans | θmax = 26.4°, θmin = 2.4° |
Absorption correction: multi-scan BRUKER SADABS | h = −12→10 |
Tmin = 0.836, Tmax = 1 | k = 0→8 |
2218 measured reflections | l = 0→24 |
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.023 | w = 1/[σ2(Fo2) + (0.0326P)2 + 1.2162P] where P = (Fo2 + 2Fc2)/3 |
wR(F2) = 0.073 | (Δ/σ)max < 0.001 |
S = 1.10 | Δρmax = 0.45 e Å−3 |
2218 reflections | Δρmin = −0.43 e Å−3 |
201 parameters | Extinction correction: SHELXL, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
0 restraints | Extinction coefficient: 0.0128 (5) |
Ca5ClO12P3 | V = 1088.97 (6) Å3 |
Mr = 520.76 | Z = 4 |
MOnoclinic, P21/c | Mo Kα radiation |
a = 9.6410 (2) Å | µ = 3.21 mm−1 |
b = 6.7620 (3) Å | T = 293 K |
c = 19.2850 (6) Å | 0.25 × 0.12 × 0.05 mm |
β = 119.984 (1)° |
BRUKER APPEX-II CCD diffractometer | 2218 independent reflections |
Absorption correction: multi-scan BRUKER SADABS | 1276 reflections with I > 2σ(I) |
Tmin = 0.836, Tmax = 1 | Rint = 0.024 |
2218 measured reflections |
R[F2 > 2σ(F2)] = 0.023 | 201 parameters |
wR(F2) = 0.073 | 0 restraints |
S = 1.10 | Δρmax = 0.45 e Å−3 |
2218 reflections | Δρmin = −0.43 e Å−3 |
Geometry. All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell s.u.'s are taken into account individually in the estimation of s.u.'s in distances, angles and torsion angles; correlations between s.u.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > 2σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Ca1 | 0.74427 (6) | 1.24994 (11) | 0.00218 (3) | 0.01032 (15) | |
Ca2 | 0.66623 (8) | 0.99678 (9) | 0.16680 (4) | 0.01149 (18) | |
Ca3 | 0.66711 (8) | 0.50351 (9) | 0.16656 (4) | 0.00955 (18) | |
Ca4 | 0.26017 (6) | 0.25004 (12) | 0.12789 (3) | 0.01037 (15) | |
Ca5 | 0.00431 (6) | 0.75013 (12) | 0.13005 (3) | 0.01043 (15) | |
O1 | 0.9139 (2) | 1.0673 (3) | 0.13375 (13) | 0.0136 (5) | |
O2 | 0.8727 (2) | 1.2492 (4) | 0.23252 (10) | 0.0137 (4) | |
O3 | 0.5922 (2) | 1.2513 (4) | 0.06349 (11) | 0.0141 (4) | |
O4 | 0.3531 (3) | 1.0675 (4) | 0.04315 (13) | 0.0188 (5) | |
O5 | 0.5351 (2) | 1.2508 (4) | 0.20397 (10) | 0.0135 (4) | |
O6 | 0.7335 (3) | 1.0672 (4) | 0.32352 (14) | 0.0181 (5) | |
O7 | 0.6562 (2) | 0.7502 (4) | 0.07418 (11) | 0.0136 (4) | |
O8 | 0.8516 (2) | 0.7490 (4) | 0.25390 (11) | 0.0136 (4) | |
O9 | 0.4919 (2) | 0.7509 (4) | 0.17192 (11) | 0.0138 (4) | |
O10 | 0.9127 (3) | 0.4332 (4) | 0.13292 (15) | 0.0235 (6) | |
O11 | 0.7328 (3) | 0.4335 (4) | 0.32309 (15) | 0.0186 (5) | |
O12 | 0.3539 (3) | 0.4326 (4) | 0.04367 (13) | 0.0179 (5) | |
P1 | 0.96738 (7) | 1.25012 (14) | 0.18741 (4) | 0.00696 (16) | |
P2 | 0.40743 (7) | 1.25011 (14) | 0.01632 (4) | 0.00685 (16) | |
P3 | 0.62516 (7) | 1.25027 (14) | 0.29630 (4) | 0.00677 (16) | |
Cl1A | 0.0038 (3) | 0.5571 (3) | −0.00083 (16) | 0.0288 (9) | 0.503 (3) |
Cl1B | −0.0035 (3) | 0.9453 (3) | 0.00075 (16) | 0.0234 (8) | 0.497 (3) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Ca1 | 0.0125 (3) | 0.0080 (3) | 0.0125 (3) | 0.0003 (3) | 0.0077 (2) | 0.0002 (3) |
Ca2 | 0.0138 (3) | 0.0063 (4) | 0.0140 (4) | −0.0001 (2) | 0.0067 (3) | 0.0001 (2) |
Ca3 | 0.0125 (3) | 0.0058 (4) | 0.0118 (3) | 0.0000 (2) | 0.0072 (3) | 0.0001 (2) |
Ca4 | 0.0104 (3) | 0.0079 (3) | 0.0125 (3) | −0.0010 (3) | 0.0055 (2) | −0.0013 (3) |
Ca5 | 0.0127 (3) | 0.0079 (3) | 0.0103 (3) | −0.0002 (3) | 0.0055 (2) | −0.0004 (3) |
O1 | 0.0123 (11) | 0.0085 (12) | 0.0104 (11) | 0.0013 (10) | −0.0015 (9) | −0.0080 (10) |
O2 | 0.0121 (8) | 0.0216 (10) | 0.0096 (8) | −0.0003 (12) | 0.0069 (7) | −0.0024 (12) |
O3 | 0.0085 (8) | 0.0223 (11) | 0.0121 (9) | −0.0020 (11) | 0.0057 (7) | −0.0030 (12) |
O4 | 0.0323 (14) | 0.0158 (14) | 0.0143 (12) | −0.0139 (12) | 0.0161 (11) | −0.0055 (11) |
O5 | 0.0102 (8) | 0.0208 (10) | 0.0078 (9) | −0.0019 (11) | 0.0033 (7) | −0.0006 (12) |
O6 | 0.0203 (12) | 0.0137 (14) | 0.0276 (13) | 0.0103 (11) | 0.0175 (11) | 0.0143 (11) |
O7 | 0.0202 (9) | 0.0120 (9) | 0.0088 (9) | −0.0034 (11) | 0.0073 (7) | −0.0039 (11) |
O8 | 0.0081 (8) | 0.0122 (9) | 0.0150 (9) | 0.0028 (11) | 0.0018 (7) | 0.0008 (12) |
O9 | 0.0164 (9) | 0.0118 (9) | 0.0207 (10) | 0.0014 (11) | 0.0149 (8) | 0.0031 (12) |
O10 | 0.0171 (12) | 0.0243 (15) | 0.0217 (13) | −0.0079 (12) | 0.0041 (11) | 0.0086 (12) |
O11 | 0.0129 (11) | 0.0165 (14) | 0.0302 (14) | −0.0059 (10) | 0.0137 (11) | −0.0104 (12) |
O12 | 0.0253 (13) | 0.0151 (14) | 0.0161 (12) | 0.0104 (11) | 0.0124 (11) | 0.0034 (11) |
P1 | 0.0069 (3) | 0.0072 (3) | 0.0067 (3) | −0.0009 (4) | 0.0033 (2) | −0.0002 (4) |
P2 | 0.0075 (3) | 0.0070 (3) | 0.0067 (3) | −0.0010 (4) | 0.0040 (2) | −0.0005 (4) |
P3 | 0.0068 (3) | 0.0071 (3) | 0.0073 (3) | 0.0003 (4) | 0.0042 (2) | −0.0001 (4) |
Cl1A | 0.0166 (8) | 0.055 (2) | 0.0156 (8) | −0.0025 (15) | 0.0089 (7) | 0.0029 (16) |
Cl1B | 0.0143 (8) | 0.043 (2) | 0.0148 (8) | −0.0021 (14) | 0.0085 (7) | 0.0007 (15) |
Ca1—O3 | 2.2983 (18) | Ca5—Cl1Avii | 3.215 (3) |
Ca1—O4i | 2.331 (2) | Ca5—Cl1Bx | 3.253 (2) |
Ca1—O12i | 2.335 (2) | Ca5—P1vi | 3.3922 (8) |
Ca1—O10ii | 2.537 (3) | O1—P1 | 1.527 (2) |
Ca1—O1 | 2.548 (2) | O1—Ca5iii | 2.330 (2) |
Ca1—Cl1Ai | 2.768 (2) | O2—P1 | 1.5443 (18) |
Ca1—Cl1Bi | 2.852 (3) | O2—Ca5ix | 2.2999 (18) |
Ca1—O9i | 2.969 (2) | O2—Ca3ii | 2.446 (2) |
Ca1—P1 | 3.1157 (8) | O3—P2 | 1.5428 (18) |
Ca1—Cl1Biii | 3.197 (3) | O3—Ca3ii | 2.438 (2) |
Ca1—Cl1Aiv | 3.275 (2) | O4—P2 | 1.529 (2) |
Ca1—P2 | 3.3920 (8) | O4—Ca1i | 2.331 (2) |
Ca2—O9 | 2.401 (2) | O4—Ca4ii | 2.541 (2) |
Ca2—O7 | 2.410 (2) | O5—P3 | 1.5424 (18) |
Ca2—O8 | 2.413 (2) | O5—Ca4ii | 2.3001 (18) |
Ca2—O2 | 2.441 (2) | O5—Ca3ii | 2.445 (2) |
Ca2—O5 | 2.443 (2) | O6—P3 | 1.533 (2) |
Ca2—O3 | 2.453 (2) | O6—Ca4ix | 2.329 (2) |
Ca2—O6 | 2.797 (2) | O6—Ca5ix | 2.541 (2) |
Ca2—O4 | 2.799 (3) | O7—P2i | 1.5335 (18) |
Ca2—O1 | 2.803 (2) | O7—Ca5iii | 2.9679 (19) |
Ca2—P3 | 3.2125 (10) | O8—P1xi | 1.5339 (18) |
Ca2—P2 | 3.2163 (10) | O8—Ca4ix | 2.969 (2) |
Ca2—P1 | 3.2201 (10) | O9—P3vi | 1.5300 (18) |
Ca3—O8 | 2.400 (2) | O9—Ca1i | 2.969 (2) |
Ca3—O7 | 2.404 (2) | O10—P1v | 1.537 (3) |
Ca3—O9 | 2.416 (2) | O10—Ca5iii | 2.329 (3) |
Ca3—O3v | 2.438 (2) | O10—Ca1v | 2.537 (3) |
Ca3—O5v | 2.445 (2) | O11—P3v | 1.530 (2) |
Ca3—O2v | 2.446 (2) | O11—Ca4ix | 2.327 (3) |
Ca3—O10 | 2.790 (2) | O11—Ca5vi | 2.547 (2) |
Ca3—O12 | 2.795 (2) | O12—P2v | 1.529 (2) |
Ca3—O11 | 2.798 (3) | O12—Ca1i | 2.335 (2) |
Ca3—P1v | 3.2117 (10) | P1—O8xii | 1.5339 (18) |
Ca3—P2v | 3.2169 (10) | P1—O10ii | 1.537 (3) |
Ca3—P3v | 3.2199 (10) | P1—Ca3ii | 3.2117 (10) |
Ca4—O5v | 2.3001 (18) | P1—Ca5ix | 3.3922 (8) |
Ca4—O11vi | 2.327 (3) | P2—O12ii | 1.529 (2) |
Ca4—O6vi | 2.329 (2) | P2—O7i | 1.5335 (18) |
Ca4—O12 | 2.538 (2) | P2—Ca4ii | 3.1143 (8) |
Ca4—O4v | 2.541 (2) | P2—Ca3ii | 3.2169 (10) |
Ca4—Cl1Bvii | 2.808 (3) | P3—O9ix | 1.5300 (18) |
Ca4—Cl1Avii | 2.819 (3) | P3—O11ii | 1.530 (2) |
Ca4—O8vi | 2.969 (2) | P3—Ca5ix | 3.1156 (8) |
Ca4—P2v | 3.1143 (8) | P3—Ca3ii | 3.2199 (10) |
Ca4—Cl1A | 3.233 (3) | P3—Ca4ii | 3.3923 (8) |
Ca4—Cl1Bv | 3.239 (2) | Cl1A—Cl1Avii | 0.779 (4) |
Ca4—P3v | 3.3923 (8) | Cl1A—Ca1i | 2.768 (2) |
Ca5—O2vi | 2.2999 (18) | Cl1A—Ca4vii | 2.819 (3) |
Ca5—O10viii | 2.329 (3) | Cl1A—Ca5vii | 3.215 (3) |
Ca5—O1viii | 2.330 (2) | Cl1A—Ca1xiii | 3.275 (2) |
Ca5—O6vi | 2.541 (2) | Cl1B—Cl1Bx | 0.744 (4) |
Ca5—O11ix | 2.547 (2) | Cl1B—Ca4vii | 2.808 (3) |
Ca5—Cl1B | 2.789 (2) | Cl1B—Ca1i | 2.852 (3) |
Ca5—Cl1A | 2.839 (3) | Cl1B—Ca1viii | 3.197 (3) |
Ca5—O7viii | 2.9679 (19) | Cl1B—Ca4ii | 3.239 (2) |
Ca5—P3vi | 3.1156 (8) | Cl1B—Ca5x | 3.253 (2) |
O3—Ca1—O4i | 87.47 (8) | O2vi—Ca5—Cl1B | 143.09 (8) |
O3—Ca1—O12i | 87.08 (9) | O10viii—Ca5—Cl1B | 128.00 (8) |
O4i—Ca1—O12i | 133.94 (7) | O1viii—Ca5—Cl1B | 75.42 (8) |
O3—Ca1—O10ii | 75.09 (7) | O6vi—Ca5—Cl1B | 97.07 (8) |
O4i—Ca1—O10ii | 139.49 (9) | O11ix—Ca5—Cl1B | 70.39 (7) |
O12i—Ca1—O10ii | 82.19 (9) | O2vi—Ca5—Cl1A | 142.56 (9) |
O3—Ca1—O1 | 75.32 (7) | O10viii—Ca5—Cl1A | 76.48 (8) |
O4i—Ca1—O1 | 82.23 (8) | O1viii—Ca5—Cl1A | 128.02 (8) |
O12i—Ca1—O1 | 139.46 (8) | O6vi—Ca5—Cl1A | 69.45 (8) |
O10ii—Ca1—O1 | 58.23 (6) | O11ix—Ca5—Cl1A | 95.64 (7) |
O3—Ca1—Cl1Ai | 142.31 (9) | Cl1B—Ca5—Cl1A | 55.63 (5) |
O4i—Ca1—Cl1Ai | 128.39 (8) | O2vi—Ca5—O7viii | 104.88 (6) |
O12i—Ca1—Cl1Ai | 75.79 (8) | O10viii—Ca5—O7viii | 68.61 (8) |
O10ii—Ca1—Cl1Ai | 69.55 (8) | O1viii—Ca5—O7viii | 68.81 (8) |
O1—Ca1—Cl1Ai | 96.21 (8) | O6vi—Ca5—O7viii | 150.82 (8) |
O3—Ca1—Cl1Bi | 143.40 (8) | O11ix—Ca5—O7viii | 150.79 (8) |
O4i—Ca1—Cl1Bi | 76.04 (7) | Cl1B—Ca5—O7viii | 98.91 (7) |
O12i—Ca1—Cl1Bi | 127.70 (7) | Cl1A—Ca5—O7viii | 100.26 (7) |
O10ii—Ca1—Cl1Bi | 96.54 (8) | O2vi—Ca5—P3vi | 70.19 (5) |
O1—Ca1—Cl1Bi | 70.28 (7) | O10viii—Ca5—P3vi | 110.58 (7) |
Cl1Ai—Ca1—Cl1Bi | 55.69 (5) | O1viii—Ca5—P3vi | 110.30 (6) |
O3—Ca1—O9i | 104.82 (6) | O6vi—Ca5—P3vi | 29.26 (5) |
O4i—Ca1—O9i | 68.70 (8) | O11ix—Ca5—P3vi | 29.22 (6) |
O12i—Ca1—O9i | 68.71 (8) | Cl1B—Ca5—P3vi | 85.42 (6) |
O10ii—Ca1—O9i | 150.80 (9) | Cl1A—Ca5—P3vi | 84.12 (6) |
O1—Ca1—O9i | 150.83 (8) | O7viii—Ca5—P3vi | 175.07 (4) |
Cl1Ai—Ca1—O9i | 99.84 (7) | O2vi—Ca5—Cl1Avii | 133.64 (8) |
Cl1Bi—Ca1—O9i | 99.27 (7) | O10viii—Ca5—Cl1Avii | 63.98 (7) |
O3—Ca1—P1 | 70.28 (5) | O1viii—Ca5—Cl1Avii | 138.95 (7) |
O4i—Ca1—P1 | 110.38 (6) | O6vi—Ca5—Cl1Avii | 66.00 (7) |
O12i—Ca1—P1 | 110.53 (6) | O11ix—Ca5—Cl1Avii | 102.94 (7) |
O10ii—Ca1—P1 | 29.33 (6) | Cl1B—Ca5—Cl1Avii | 68.51 (7) |
O1—Ca1—P1 | 29.13 (5) | Cl1A—Ca5—Cl1Avii | 12.96 (8) |
Cl1Ai—Ca1—P1 | 84.51 (6) | O7viii—Ca5—Cl1Avii | 97.67 (6) |
Cl1Bi—Ca1—P1 | 85.02 (6) | P3vi—Ca5—Cl1Avii | 86.09 (5) |
O9i—Ca1—P1 | 175.10 (4) | O2vi—Ca5—Cl1Bx | 134.05 (8) |
O3—Ca1—Cl1Biii | 133.68 (8) | O10viii—Ca5—Cl1Bx | 138.33 (8) |
O4i—Ca1—Cl1Biii | 64.45 (7) | O1viii—Ca5—Cl1Bx | 65.49 (7) |
O12i—Ca1—Cl1Biii | 139.04 (7) | O6vi—Ca5—Cl1Bx | 101.40 (7) |
O10ii—Ca1—Cl1Biii | 102.21 (8) | O11ix—Ca5—Cl1Bx | 65.37 (7) |
O1—Ca1—Cl1Biii | 65.41 (7) | Cl1B—Ca5—Cl1Bx | 11.08 (9) |
Cl1Ai—Ca1—Cl1Biii | 68.22 (8) | Cl1A—Ca5—Cl1Bx | 66.63 (7) |
Cl1Bi—Ca1—Cl1Biii | 12.54 (7) | O7viii—Ca5—Cl1Bx | 98.88 (6) |
O9i—Ca1—Cl1Biii | 98.38 (7) | P3vi—Ca5—Cl1Bx | 84.90 (5) |
P1—Ca1—Cl1Biii | 85.29 (5) | Cl1Avii—Ca5—Cl1Bx | 79.54 (5) |
O3—Ca1—Cl1Aiv | 134.13 (8) | O2vi—Ca5—P1vi | 22.54 (5) |
O4i—Ca1—Cl1Aiv | 138.20 (7) | O10viii—Ca5—P1vi | 79.05 (7) |
O12i—Ca1—Cl1Aiv | 65.08 (8) | O1viii—Ca5—P1vi | 78.78 (6) |
O10ii—Ca1—Cl1Aiv | 65.97 (7) | O6vi—Ca5—P1vi | 94.84 (5) |
O1—Ca1—Cl1Aiv | 102.08 (7) | O11ix—Ca5—P1vi | 94.71 (6) |
Cl1Ai—Ca1—Cl1Aiv | 11.27 (10) | Cl1B—Ca5—P1vi | 151.65 (6) |
Cl1Bi—Ca1—Cl1Aiv | 66.95 (7) | Cl1A—Ca5—P1vi | 152.38 (5) |
O9i—Ca1—Cl1Aiv | 98.17 (7) | O7viii—Ca5—P1vi | 82.34 (4) |
P1—Ca1—Cl1Aiv | 85.65 (5) | P3vi—Ca5—P1vi | 92.73 (2) |
Cl1Biii—Ca1—Cl1Aiv | 79.48 (5) | Cl1Avii—Ca5—P1vi | 139.68 (5) |
O3—Ca1—P2 | 22.47 (4) | Cl1Bx—Ca5—P1vi | 140.57 (5) |
O4i—Ca1—P2 | 78.95 (6) | P1—O1—Ca5iii | 139.59 (13) |
O12i—Ca1—P2 | 78.88 (6) | P1—O1—Ca1 | 96.54 (11) |
O10ii—Ca1—P2 | 94.75 (6) | Ca5iii—O1—Ca1 | 118.65 (9) |
O1—Ca1—P2 | 94.82 (5) | P1—O1—Ca2 | 91.21 (9) |
Cl1Ai—Ca1—P2 | 151.67 (6) | Ca5iii—O1—Ca2 | 102.98 (8) |
Cl1Bi—Ca1—P2 | 152.30 (5) | Ca1—O1—Ca2 | 96.49 (7) |
O9i—Ca1—P2 | 82.35 (4) | P1—O2—Ca5ix | 122.65 (10) |
P1—Ca1—P2 | 92.75 (2) | P1—O2—Ca2 | 105.58 (11) |
Cl1Biii—Ca1—P2 | 139.79 (4) | Ca5ix—O2—Ca2 | 114.67 (10) |
Cl1Aiv—Ca1—P2 | 140.53 (5) | P1—O2—Ca3ii | 104.93 (11) |
O9—Ca2—O7 | 77.40 (8) | Ca5ix—O2—Ca3ii | 114.49 (9) |
O9—Ca2—O8 | 77.33 (7) | Ca2—O2—Ca3ii | 89.03 (6) |
O7—Ca2—O8 | 77.11 (7) | P2—O3—Ca1 | 122.82 (10) |
O9—Ca2—O2 | 150.30 (7) | P2—O3—Ca3ii | 105.59 (11) |
O7—Ca2—O2 | 126.07 (7) | Ca1—O3—Ca3ii | 114.63 (9) |
O8—Ca2—O2 | 89.77 (8) | P2—O3—Ca2 | 104.89 (11) |
O9—Ca2—O5 | 89.96 (8) | Ca1—O3—Ca2 | 114.41 (9) |
O7—Ca2—O5 | 150.35 (7) | Ca3ii—O3—Ca2 | 88.93 (6) |
O8—Ca2—O5 | 126.57 (7) | P2—O4—Ca1i | 139.33 (12) |
O2—Ca2—O5 | 76.31 (7) | P2—O4—Ca4ii | 96.67 (12) |
O9—Ca2—O3 | 126.41 (7) | Ca1i—O4—Ca4ii | 118.90 (8) |
O7—Ca2—O3 | 89.77 (8) | P2—O4—Ca2 | 91.15 (10) |
O8—Ca2—O3 | 150.02 (7) | Ca1i—O4—Ca2 | 102.87 (9) |
O2—Ca2—O3 | 76.24 (7) | Ca4ii—O4—Ca2 | 96.43 (7) |
O5—Ca2—O3 | 76.22 (7) | P3—O5—Ca4ii | 122.75 (10) |
O9—Ca2—O6 | 82.10 (7) | P3—O5—Ca2 | 105.16 (11) |
O7—Ca2—O6 | 145.14 (8) | Ca4ii—O5—Ca2 | 114.30 (9) |
O8—Ca2—O6 | 71.03 (7) | P3—O5—Ca3ii | 105.45 (11) |
O2—Ca2—O6 | 68.36 (7) | Ca4ii—O5—Ca3ii | 114.66 (9) |
O5—Ca2—O6 | 55.78 (6) | Ca2—O5—Ca3ii | 89.00 (6) |
O3—Ca2—O6 | 125.04 (8) | P3—O6—Ca4ix | 139.26 (12) |
O9—Ca2—O4 | 70.98 (7) | P3—O6—Ca5ix | 96.62 (12) |
O7—Ca2—O4 | 81.97 (7) | Ca4ix—O6—Ca5ix | 119.00 (9) |
O8—Ca2—O4 | 145.09 (8) | P3—O6—Ca2 | 90.98 (10) |
O2—Ca2—O4 | 125.12 (8) | Ca4ix—O6—Ca2 | 102.89 (9) |
O5—Ca2—O4 | 68.51 (6) | Ca5ix—O6—Ca2 | 96.68 (7) |
O3—Ca2—O4 | 55.67 (6) | P2i—O7—Ca3 | 133.37 (15) |
O6—Ca2—O4 | 117.40 (6) | P2i—O7—Ca2 | 133.58 (15) |
O9—Ca2—O1 | 145.14 (8) | Ca3—O7—Ca2 | 87.71 (6) |
O7—Ca2—O1 | 70.87 (7) | P2i—O7—Ca5iii | 98.62 (9) |
O8—Ca2—O1 | 81.82 (7) | Ca3—O7—Ca5iii | 96.21 (7) |
O2—Ca2—O1 | 55.45 (6) | Ca2—O7—Ca5iii | 96.42 (7) |
O5—Ca2—O1 | 124.87 (8) | P1xi—O8—Ca3 | 133.79 (15) |
O3—Ca2—O1 | 68.37 (6) | P1xi—O8—Ca2 | 133.16 (15) |
O6—Ca2—O1 | 116.93 (6) | Ca3—O8—Ca2 | 87.73 (6) |
O4—Ca2—O1 | 117.13 (7) | P1xi—O8—Ca4ix | 98.58 (9) |
O9—Ca2—P3 | 88.67 (6) | Ca3—O8—Ca4ix | 96.57 (7) |
O7—Ca2—P3 | 166.05 (6) | Ca2—O8—Ca4ix | 96.10 (7) |
O8—Ca2—P3 | 99.52 (6) | P3vi—O9—Ca2 | 133.63 (15) |
O2—Ca2—P3 | 66.96 (5) | P3vi—O9—Ca3 | 133.38 (15) |
O5—Ca2—P3 | 27.61 (4) | Ca2—O9—Ca3 | 87.65 (6) |
O3—Ca2—P3 | 99.09 (6) | P3vi—O9—Ca1i | 98.66 (9) |
O6—Ca2—P3 | 28.50 (5) | Ca2—O9—Ca1i | 96.42 (7) |
O4—Ca2—P3 | 94.10 (5) | Ca3—O9—Ca1i | 96.19 (7) |
O1—Ca2—P3 | 122.41 (5) | P1v—O10—Ca5iii | 138.84 (14) |
O9—Ca2—P2 | 99.36 (5) | P1v—O10—Ca1v | 96.69 (13) |
O7—Ca2—P2 | 88.52 (6) | Ca5iii—O10—Ca1v | 119.19 (10) |
O8—Ca2—P2 | 165.62 (6) | P1v—O10—Ca3 | 91.12 (10) |
O2—Ca2—P2 | 99.19 (6) | Ca5iii—O10—Ca3 | 102.99 (10) |
O5—Ca2—P2 | 66.95 (5) | Ca1v—O10—Ca3 | 96.80 (8) |
O3—Ca2—P2 | 27.62 (4) | P3v—O11—Ca4ix | 139.38 (12) |
O6—Ca2—P2 | 122.73 (5) | P3v—O11—Ca5vi | 96.44 (12) |
O4—Ca2—P2 | 28.38 (5) | Ca4ix—O11—Ca5vi | 118.79 (9) |
O1—Ca2—P2 | 93.96 (5) | P3v—O11—Ca3 | 91.32 (11) |
P3—Ca2—P2 | 94.35 (3) | Ca4ix—O11—Ca3 | 103.15 (9) |
O9—Ca2—P1 | 165.89 (6) | Ca5vi—O11—Ca3 | 96.52 (7) |
O7—Ca2—P1 | 99.16 (5) | P2v—O12—Ca1i | 138.93 (13) |
O8—Ca2—P1 | 88.57 (6) | P2v—O12—Ca4 | 96.78 (12) |
O2—Ca2—P1 | 27.51 (4) | Ca1i—O12—Ca4 | 118.88 (8) |
O5—Ca2—P1 | 99.02 (6) | P2v—O12—Ca3 | 91.31 (10) |
O3—Ca2—P1 | 66.77 (5) | Ca1i—O12—Ca3 | 103.00 (9) |
O6—Ca2—P1 | 93.91 (5) | Ca4—O12—Ca3 | 96.90 (7) |
O4—Ca2—P1 | 122.44 (5) | O1—P1—O8xii | 111.74 (13) |
O1—Ca2—P1 | 28.30 (5) | O1—P1—O10ii | 107.73 (11) |
P3—Ca2—P1 | 94.24 (3) | O8xii—P1—O10ii | 112.57 (14) |
P2—Ca2—P1 | 94.19 (3) | O1—P1—O2 | 106.50 (13) |
O8—Ca3—O7 | 77.46 (7) | O8xii—P1—O2 | 111.06 (10) |
O8—Ca3—O9 | 77.28 (7) | O10ii—P1—O2 | 106.91 (14) |
O7—Ca3—O9 | 77.22 (7) | O1—P1—Ca1 | 54.33 (9) |
O8—Ca3—O3v | 150.40 (7) | O8xii—P1—Ca1 | 136.47 (8) |
O7—Ca3—O3v | 89.76 (8) | O10ii—P1—Ca1 | 53.98 (10) |
O9—Ca3—O3v | 126.19 (7) | O2—P1—Ca1 | 112.46 (7) |
O8—Ca3—O5v | 126.06 (7) | O1—P1—Ca3ii | 111.66 (8) |
O7—Ca3—O5v | 150.13 (7) | O8xii—P1—Ca3ii | 135.81 (10) |
O9—Ca3—O5v | 89.60 (8) | O10ii—P1—Ca3ii | 60.30 (9) |
O3v—Ca3—O5v | 76.46 (7) | O2—P1—Ca3ii | 47.38 (9) |
O8—Ca3—O2v | 89.87 (8) | Ca1—P1—Ca3ii | 78.11 (2) |
O7—Ca3—O2v | 126.66 (7) | O1—P1—Ca2 | 60.49 (8) |
O9—Ca3—O2v | 150.06 (7) | O8xii—P1—Ca2 | 135.38 (10) |
O3v—Ca3—O2v | 76.42 (7) | O10ii—P1—Ca2 | 111.34 (9) |
O5v—Ca3—O2v | 76.18 (7) | O2—P1—Ca2 | 46.91 (9) |
O8—Ca3—O10 | 82.17 (7) | Ca1—P1—Ca2 | 78.17 (2) |
O7—Ca3—O10 | 70.97 (7) | Ca3ii—P1—Ca2 | 64.383 (17) |
O9—Ca3—O10 | 145.13 (8) | O1—P1—Ca5ix | 121.88 (10) |
O3v—Ca3—O10 | 68.38 (7) | O8xii—P1—Ca5ix | 76.26 (7) |
O5v—Ca3—O10 | 125.23 (8) | O10ii—P1—Ca5ix | 122.12 (11) |
O2v—Ca3—O10 | 55.95 (7) | Ca1—P1—Ca5ix | 147.27 (2) |
O8—Ca3—O12 | 145.22 (8) | Ca3ii—P1—Ca5ix | 74.33 (2) |
O7—Ca3—O12 | 82.09 (7) | Ca2—P1—Ca5ix | 74.22 (2) |
O9—Ca3—O12 | 70.91 (7) | O1—P1—Ca4iv | 80.44 (8) |
O3v—Ca3—O12 | 55.55 (6) | O8xii—P1—Ca4iv | 56.05 (7) |
O5v—Ca3—O12 | 68.22 (6) | O10ii—P1—Ca4iv | 80.52 (9) |
O2v—Ca3—O12 | 124.85 (8) | O2—P1—Ca4iv | 167.11 (7) |
O10—Ca3—O12 | 117.15 (7) | Ca1—P1—Ca4iv | 80.427 (19) |
O8—Ca3—O11 | 70.80 (7) | Ca3ii—P1—Ca4iv | 140.77 (3) |
O7—Ca3—O11 | 145.04 (8) | Ca2—P1—Ca4iv | 140.90 (3) |
O9—Ca3—O11 | 81.78 (7) | Ca5ix—P1—Ca4iv | 132.30 (2) |
O3v—Ca3—O11 | 125.18 (8) | O4—P2—O12ii | 107.62 (11) |
O5v—Ca3—O11 | 55.51 (6) | O4—P2—O7i | 111.97 (13) |
O2v—Ca3—O11 | 68.42 (6) | O12ii—P2—O7i | 112.43 (13) |
O10—Ca3—O11 | 117.47 (7) | O4—P2—O3 | 107.13 (14) |
O12—Ca3—O11 | 116.85 (6) | O12ii—P2—O3 | 106.36 (14) |
O8—Ca3—P1v | 88.61 (5) | O7i—P2—O3 | 111.01 (10) |
O7—Ca3—P1v | 99.54 (6) | O4—P2—Ca4ii | 54.15 (9) |
O9—Ca3—P1v | 165.88 (6) | O12ii—P2—Ca4ii | 54.04 (9) |
O3v—Ca3—P1v | 67.06 (5) | O7i—P2—Ca4ii | 136.46 (8) |
O5v—Ca3—P1v | 99.20 (6) | O3—P2—Ca4ii | 112.53 (7) |
O2v—Ca3—P1v | 27.68 (4) | O4—P2—Ca2 | 60.47 (10) |
O10—Ca3—P1v | 28.58 (5) | O12ii—P2—Ca2 | 111.21 (9) |
O12—Ca3—P1v | 122.61 (5) | O7i—P2—Ca2 | 135.63 (10) |
O11—Ca3—P1v | 94.06 (5) | O3—P2—Ca2 | 47.49 (9) |
O8—Ca3—P2v | 166.07 (6) | Ca4ii—P2—Ca2 | 78.02 (2) |
O7—Ca3—P2v | 88.63 (6) | O4—P2—Ca3ii | 111.68 (9) |
O9—Ca3—P2v | 99.28 (6) | O12ii—P2—Ca3ii | 60.31 (9) |
O3v—Ca3—P2v | 27.51 (4) | O7i—P2—Ca3ii | 135.59 (10) |
O5v—Ca3—P2v | 66.92 (5) | O3—P2—Ca3ii | 46.89 (9) |
O2v—Ca3—P2v | 99.06 (6) | Ca4ii—P2—Ca3ii | 78.24 (2) |
O10—Ca3—P2v | 93.94 (6) | Ca2—P2—Ca3ii | 64.367 (17) |
O12—Ca3—P2v | 28.38 (5) | O4—P2—Ca1 | 122.06 (10) |
O11—Ca3—P2v | 122.43 (5) | O12ii—P2—Ca1 | 121.99 (10) |
P1v—Ca3—P2v | 94.34 (3) | O7i—P2—Ca1 | 76.30 (7) |
O8—Ca3—P3v | 99.17 (6) | Ca4ii—P2—Ca1 | 147.23 (2) |
O7—Ca3—P3v | 165.67 (6) | Ca2—P2—Ca1 | 74.35 (2) |
O9—Ca3—P3v | 88.45 (6) | Ca3ii—P2—Ca1 | 74.17 (2) |
O3v—Ca3—P3v | 99.22 (6) | O4—P2—Ca5x | 80.33 (10) |
O5v—Ca3—P3v | 27.50 (4) | O12ii—P2—Ca5x | 80.68 (9) |
O2v—Ca3—P3v | 66.78 (5) | O7i—P2—Ca5x | 56.01 (7) |
O10—Ca3—P3v | 122.73 (6) | O3—P2—Ca5x | 167.02 (7) |
O12—Ca3—P3v | 93.75 (5) | Ca4ii—P2—Ca5x | 80.452 (18) |
O11—Ca3—P3v | 28.37 (5) | Ca2—P2—Ca5x | 140.76 (3) |
P1v—Ca3—P3v | 94.26 (3) | Ca3ii—P2—Ca5x | 140.93 (3) |
P2v—Ca3—P3v | 94.20 (2) | Ca1—P2—Ca5x | 132.31 (2) |
O5v—Ca4—O11vi | 87.28 (9) | O9ix—P3—O11ii | 111.95 (13) |
O5v—Ca4—O6vi | 87.19 (9) | O9ix—P3—O6 | 112.19 (13) |
O11vi—Ca4—O6vi | 133.95 (8) | O11ii—P3—O6 | 107.88 (11) |
O5v—Ca4—O12 | 75.05 (7) | O9ix—P3—O5 | 111.09 (10) |
O11vi—Ca4—O12 | 139.42 (8) | O11ii—P3—O5 | 106.47 (14) |
O6vi—Ca4—O12 | 82.15 (8) | O6—P3—O5 | 106.95 (14) |
O5v—Ca4—O4v | 75.36 (8) | O9ix—P3—Ca5ix | 136.44 (8) |
O11vi—Ca4—O4v | 82.32 (8) | O11ii—P3—Ca5ix | 54.34 (9) |
O6vi—Ca4—O4v | 139.38 (8) | O6—P3—Ca5ix | 54.12 (9) |
O12—Ca4—O4v | 58.14 (6) | O5—P3—Ca5ix | 112.47 (7) |
O5v—Ca4—Cl1Bvii | 142.20 (9) | O9ix—P3—Ca2 | 135.65 (10) |
O11vi—Ca4—Cl1Bvii | 76.12 (8) | O11ii—P3—Ca2 | 111.61 (8) |
O6vi—Ca4—Cl1Bvii | 128.54 (8) | O6—P3—Ca2 | 60.52 (9) |
O12—Ca4—Cl1Bvii | 95.83 (7) | O5—P3—Ca2 | 47.23 (9) |
O4v—Ca4—Cl1Bvii | 68.99 (7) | Ca5ix—P3—Ca2 | 78.20 (2) |
O5v—Ca4—Cl1Avii | 143.64 (8) | O9ix—P3—Ca3ii | 135.57 (10) |
O11vi—Ca4—Cl1Avii | 127.51 (7) | O11ii—P3—Ca3ii | 60.31 (9) |
O6vi—Ca4—Cl1Avii | 75.80 (8) | O6—P3—Ca3ii | 111.52 (8) |
O12—Ca4—Cl1Avii | 71.00 (7) | O5—P3—Ca3ii | 47.05 (9) |
O4v—Ca4—Cl1Avii | 96.94 (8) | Ca5ix—P3—Ca3ii | 78.10 (2) |
Cl1Bvii—Ca4—Cl1Avii | 55.64 (5) | Ca2—P3—Ca3ii | 64.375 (17) |
O5v—Ca4—O8vi | 104.77 (6) | O9ix—P3—Ca4ii | 76.33 (7) |
O11vi—Ca4—O8vi | 68.54 (8) | O11ii—P3—Ca4ii | 121.83 (10) |
O6vi—Ca4—O8vi | 68.89 (7) | O6—P3—Ca4ii | 122.05 (11) |
O12—Ca4—O8vi | 150.96 (8) | Ca5ix—P3—Ca4ii | 147.24 (2) |
O4v—Ca4—O8vi | 150.74 (8) | Ca2—P3—Ca4ii | 74.18 (2) |
Cl1Bvii—Ca4—O8vi | 100.35 (6) | Ca3ii—P3—Ca4ii | 74.30 (2) |
Cl1Avii—Ca4—O8vi | 98.75 (7) | O9ix—P3—Ca1xiv | 56.04 (7) |
O5v—Ca4—P2v | 70.30 (5) | O11ii—P3—Ca1xiv | 80.58 (9) |
O11vi—Ca4—P2v | 110.48 (6) | O6—P3—Ca1xiv | 80.33 (9) |
O6vi—Ca4—P2v | 110.39 (6) | O5—P3—Ca1xiv | 167.13 (7) |
O12—Ca4—P2v | 29.19 (5) | Ca5ix—P3—Ca1xiv | 80.403 (18) |
O4v—Ca4—P2v | 29.19 (5) | Ca2—P3—Ca1xiv | 140.80 (3) |
Cl1Bvii—Ca4—P2v | 83.93 (5) | Ca3ii—P3—Ca1xiv | 140.86 (3) |
Cl1Avii—Ca4—P2v | 85.68 (5) | Ca4ii—P3—Ca1xiv | 132.36 (2) |
O8vi—Ca4—P2v | 175.06 (4) | Cl1Avii—Cl1A—Ca1i | 124.7 (4) |
O5v—Ca4—Cl1A | 133.11 (8) | Cl1Avii—Cl1A—Ca4vii | 115.6 (4) |
O11vi—Ca4—Cl1A | 139.35 (7) | Ca1i—Cl1A—Ca4vii | 100.90 (7) |
O6vi—Ca4—Cl1A | 64.77 (8) | Cl1Avii—Cl1A—Ca5 | 112.2 (4) |
O12—Ca4—Cl1A | 64.93 (7) | Ca1i—Cl1A—Ca5 | 100.37 (8) |
O4v—Ca4—Cl1A | 101.42 (8) | Ca4vii—Cl1A—Ca5 | 99.19 (8) |
Cl1Bvii—Ca4—Cl1A | 68.03 (8) | Cl1Avii—Cl1A—Ca5vii | 54.8 (4) |
Cl1Avii—Ca4—Cl1A | 12.55 (9) | Ca1i—Cl1A—Ca5vii | 88.79 (7) |
O8vi—Ca4—Cl1A | 99.18 (6) | Ca4vii—Cl1A—Ca5vii | 87.91 (8) |
P2v—Ca4—Cl1A | 84.66 (5) | Ca5—Cl1A—Ca5vii | 167.04 (8) |
O5v—Ca4—Cl1Bv | 134.64 (8) | Cl1Avii—Cl1A—Ca4 | 51.9 (4) |
O11vi—Ca4—Cl1Bv | 64.85 (8) | Ca1i—Cl1A—Ca4 | 88.41 (7) |
O6vi—Ca4—Cl1Bv | 138.01 (7) | Ca4vii—Cl1A—Ca4 | 167.45 (9) |
O12—Ca4—Cl1Bv | 102.74 (7) | Ca5—Cl1A—Ca4 | 87.23 (7) |
O4v—Ca4—Cl1Bv | 66.41 (7) | Ca5vii—Cl1A—Ca4 | 83.87 (7) |
Cl1Bvii—Ca4—Cl1Bv | 11.55 (9) | Ca1i—Cl1A—Ca1xiii | 168.73 (10) |
Cl1Avii—Ca4—Cl1Bv | 67.05 (8) | Ca4vii—Cl1A—Ca1xiii | 86.72 (7) |
O8vi—Ca4—Cl1Bv | 97.53 (6) | Ca5—Cl1A—Ca1xiii | 86.42 (6) |
P2v—Ca4—Cl1Bv | 86.18 (5) | Ca5vii—Cl1A—Ca1xiii | 83.16 (6) |
Cl1A—Ca4—Cl1Bv | 79.50 (5) | Ca4—Cl1A—Ca1xiii | 82.91 (5) |
O5v—Ca4—P3v | 22.48 (5) | Cl1Bx—Cl1B—Ca5 | 122.9 (4) |
O11vi—Ca4—P3v | 78.80 (6) | Cl1Bx—Cl1B—Ca4vii | 119.4 (4) |
O6vi—Ca4—P3v | 78.95 (6) | Ca5—Cl1B—Ca4vii | 100.69 (6) |
O12—Ca4—P3v | 94.69 (6) | Cl1Bx—Cl1B—Ca1i | 111.2 (4) |
O4v—Ca4—P3v | 94.91 (6) | Ca5—Cl1B—Ca1i | 99.56 (8) |
Cl1Bvii—Ca4—P3v | 151.69 (6) | Ca4vii—Cl1B—Ca1i | 99.13 (8) |
Cl1Avii—Ca4—P3v | 152.36 (6) | Cl1Bx—Cl1B—Ca1viii | 56.3 (4) |
O8vi—Ca4—P3v | 82.28 (4) | Ca5—Cl1B—Ca1viii | 88.75 (7) |
P2v—Ca4—P3v | 92.78 (2) | Ca4vii—Cl1B—Ca1viii | 88.43 (7) |
Cl1A—Ca4—P3v | 139.82 (5) | Ca1i—Cl1B—Ca1viii | 167.46 (7) |
Cl1Bv—Ca4—P3v | 140.47 (5) | Cl1Bx—Cl1B—Ca4ii | 49.1 (4) |
O2vi—Ca5—O10viii | 87.32 (9) | Ca5—Cl1B—Ca4ii | 87.93 (7) |
O2vi—Ca5—O1viii | 87.28 (9) | Ca4vii—Cl1B—Ca4ii | 168.45 (9) |
O10viii—Ca5—O1viii | 133.96 (7) | Ca1i—Cl1B—Ca4ii | 86.87 (6) |
O2vi—Ca5—O6vi | 75.12 (7) | Ca1viii—Cl1B—Ca4ii | 84.05 (6) |
O10viii—Ca5—O6vi | 82.32 (8) | Cl1Bx—Cl1B—Ca5x | 46.1 (4) |
O1viii—Ca5—O6vi | 139.35 (8) | Ca5—Cl1B—Ca5x | 168.92 (9) |
O2vi—Ca5—O11ix | 75.16 (8) | Ca4vii—Cl1B—Ca5x | 87.32 (7) |
O10viii—Ca5—O11ix | 139.59 (9) | Ca1i—Cl1B—Ca5x | 86.57 (6) |
O1viii—Ca5—O11ix | 82.08 (8) | Ca1viii—Cl1B—Ca5x | 83.79 (6) |
O6vi—Ca5—O11ix | 58.24 (6) | Ca4ii—Cl1B—Ca5x | 83.17 (5) |
Symmetry codes: (i) −x+1, −y+2, −z; (ii) x, y+1, z; (iii) x+1, y, z; (iv) x+1, y+1, z; (v) x, y−1, z; (vi) −x+1, y−1/2, −z+1/2; (vii) −x, −y+1, −z; (viii) x−1, y, z; (ix) −x+1, y+1/2, −z+1/2; (x) −x, −y+2, −z; (xi) −x+2, y−1/2, −z+1/2; (xii) −x+2, y+1/2, −z+1/2; (xiii) x−1, y−1, z; (xiv) x, −y+5/2, z+1/2. |
Ca5ClO12P3 | F(000) = 1032 |
Mr = 520.76 | Dx = 3.175 Mg m−3 |
Monoclinic, P21/c | Mo Kα radiation, λ = 0.7107 Å |
Hall symbol: -P 2ybc | Cell parameters from 1997 reflections |
a = 9.6430 (3) Å | θ = 3.9–27.4° |
b = 6.7641 (2) Å | µ = 3.21 mm−1 |
c = 19.2882 (6) Å | T = 293 K |
β = 120.003 (1)° | Prism, colourless |
V = 1089.51 (6) Å3 | 0.29 × 0.12 × 0.10 mm |
Z = 4 |
BRUKER APPEX-II CCD diffractometer | 2208 independent reflections |
Radiation source: fine-focus sealed tube | 1255 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.027 |
ω and phi scans | θmax = 26.4°, θmin = 2.4° |
Absorption correction: multi-scan BRUKER SADABS | h = −12→10 |
Tmin = 0.682, Tmax = 1 | k = 0→8 |
11773 measured reflections | l = 0→24 |
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.023 | w = 1/[σ2(Fo2) + (0.0344P)2 + 1.3169P] where P = (Fo2 + 2Fc2)/3 |
wR(F2) = 0.076 | (Δ/σ)max < 0.001 |
S = 1.06 | Δρmax = 0.44 e Å−3 |
2208 reflections | Δρmin = −0.52 e Å−3 |
201 parameters | Extinction correction: SHELXL, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
0 restraints | Extinction coefficient: 0.0407 (11) |
Ca5ClO12P3 | V = 1089.51 (6) Å3 |
Mr = 520.76 | Z = 4 |
Monoclinic, P21/c | Mo Kα radiation |
a = 9.6430 (3) Å | µ = 3.21 mm−1 |
b = 6.7641 (2) Å | T = 293 K |
c = 19.2882 (6) Å | 0.29 × 0.12 × 0.10 mm |
β = 120.003 (1)° |
BRUKER APPEX-II CCD diffractometer | 2208 independent reflections |
Absorption correction: multi-scan BRUKER SADABS | 1255 reflections with I > 2σ(I) |
Tmin = 0.682, Tmax = 1 | Rint = 0.027 |
11773 measured reflections |
R[F2 > 2σ(F2)] = 0.023 | 201 parameters |
wR(F2) = 0.076 | 0 restraints |
S = 1.06 | Δρmax = 0.44 e Å−3 |
2208 reflections | Δρmin = −0.52 e Å−3 |
Geometry. All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell s.u.'s are taken into account individually in the estimation of s.u.'s in distances, angles and torsion angles; correlations between s.u.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > 2σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Ca1 | 0.74421 (6) | 1.25000 (13) | 0.00219 (3) | 0.01100 (16) | |
Ca2 | 0.66670 (12) | 0.99695 (10) | 0.16667 (5) | 0.0118 (2) | |
Ca3 | 0.66656 (11) | 0.50371 (9) | 0.16662 (5) | 0.0101 (2) | |
Ca4 | 0.26013 (6) | 0.24994 (13) | 0.12786 (3) | 0.01097 (16) | |
Ca5 | 0.00431 (6) | 0.74991 (12) | 0.13005 (3) | 0.01085 (16) | |
O1 | 0.9133 (3) | 1.0672 (4) | 0.13323 (15) | 0.0158 (6) | |
O2 | 0.8728 (2) | 1.2499 (4) | 0.23264 (11) | 0.0146 (4) | |
O3 | 0.5924 (2) | 1.2495 (5) | 0.06367 (11) | 0.0139 (4) | |
O4 | 0.3531 (3) | 1.0670 (4) | 0.04315 (15) | 0.0194 (6) | |
O5 | 0.5349 (2) | 1.2493 (5) | 0.20390 (11) | 0.0137 (4) | |
O6 | 0.7330 (3) | 1.0672 (4) | 0.32328 (16) | 0.0154 (6) | |
O7 | 0.6565 (2) | 0.7494 (4) | 0.07413 (11) | 0.0135 (4) | |
O8 | 0.8520 (2) | 0.7499 (4) | 0.25415 (11) | 0.0135 (4) | |
O9 | 0.4920 (2) | 0.7508 (4) | 0.17181 (12) | 0.0136 (4) | |
O10 | 0.9134 (3) | 0.4326 (4) | 0.13347 (16) | 0.0217 (6) | |
O11 | 0.7333 (3) | 0.4326 (4) | 0.32332 (18) | 0.0230 (7) | |
O12 | 0.3535 (3) | 0.4328 (4) | 0.04349 (16) | 0.0187 (6) | |
P1 | 0.96750 (8) | 1.25012 (16) | 0.18748 (4) | 0.00720 (18) | |
P2 | 0.40738 (8) | 1.24998 (16) | 0.01626 (4) | 0.00720 (18) | |
P3 | 0.62525 (8) | 1.25028 (15) | 0.29632 (4) | 0.00716 (18) | |
Cl1A | 0.0011 (4) | 0.5562 (4) | −0.00127 (18) | 0.0264 (10) | 0.501 (4) |
Cl1B | −0.0010 (4) | 0.9443 (4) | 0.00127 (18) | 0.0260 (10) | 0.499 (4) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Ca1 | 0.0123 (3) | 0.0093 (3) | 0.0122 (3) | 0.0002 (4) | 0.0067 (2) | −0.0001 (4) |
Ca2 | 0.0129 (5) | 0.0074 (4) | 0.0138 (5) | 0.0009 (3) | 0.0058 (4) | 0.0007 (3) |
Ca3 | 0.0119 (5) | 0.0070 (4) | 0.0115 (4) | 0.0008 (3) | 0.0059 (4) | 0.0008 (3) |
Ca4 | 0.0103 (3) | 0.0086 (3) | 0.0125 (3) | −0.0001 (4) | 0.0047 (2) | 0.0007 (4) |
Ca5 | 0.0119 (3) | 0.0090 (3) | 0.0101 (3) | 0.0001 (4) | 0.0044 (2) | 0.0002 (4) |
O1 | 0.0106 (15) | 0.0144 (14) | 0.0130 (14) | 0.0054 (13) | −0.0011 (13) | −0.0050 (12) |
O2 | 0.0131 (9) | 0.0216 (11) | 0.0109 (9) | 0.0017 (15) | 0.0075 (8) | 0.0002 (14) |
O3 | 0.0071 (9) | 0.0217 (11) | 0.0111 (9) | −0.0017 (14) | 0.0032 (8) | −0.0032 (13) |
O4 | 0.0327 (19) | 0.0160 (15) | 0.0121 (14) | −0.0143 (15) | 0.0132 (14) | −0.0051 (12) |
O5 | 0.0100 (9) | 0.0217 (11) | 0.0070 (9) | −0.0020 (14) | 0.0025 (8) | 0.0016 (13) |
O6 | 0.0161 (15) | 0.0103 (13) | 0.0215 (15) | 0.0069 (13) | 0.0107 (13) | 0.0096 (12) |
O7 | 0.0185 (10) | 0.0133 (10) | 0.0078 (9) | 0.0007 (15) | 0.0059 (8) | 0.0025 (13) |
O8 | 0.0067 (9) | 0.0125 (10) | 0.0139 (10) | 0.0010 (14) | −0.0003 (8) | −0.0001 (13) |
O9 | 0.0142 (10) | 0.0133 (10) | 0.0191 (10) | −0.0034 (15) | 0.0126 (9) | −0.0028 (14) |
O10 | 0.0162 (17) | 0.0192 (15) | 0.0181 (16) | −0.0041 (15) | −0.0001 (14) | 0.0105 (13) |
O11 | 0.0151 (16) | 0.0260 (16) | 0.0352 (18) | −0.0090 (15) | 0.0181 (15) | −0.0144 (15) |
O12 | 0.0254 (17) | 0.0172 (15) | 0.0158 (15) | 0.0115 (15) | 0.0121 (14) | 0.0037 (13) |
P1 | 0.0058 (3) | 0.0082 (3) | 0.0062 (3) | 0.0016 (5) | 0.0020 (3) | 0.0015 (4) |
P2 | 0.0071 (3) | 0.0078 (3) | 0.0062 (3) | 0.0002 (5) | 0.0029 (3) | 0.0009 (4) |
P3 | 0.0061 (3) | 0.0083 (3) | 0.0067 (3) | 0.0015 (5) | 0.0029 (3) | 0.0009 (4) |
Cl1A | 0.0151 (13) | 0.048 (2) | 0.0148 (11) | 0.0035 (17) | 0.0068 (10) | 0.0060 (17) |
Cl1B | 0.0162 (13) | 0.047 (2) | 0.0154 (11) | 0.0053 (18) | 0.0086 (10) | 0.0070 (17) |
Ca1—O3 | 2.2992 (18) | Ca5—Cl1Avii | 3.214 (3) |
Ca1—O4i | 2.328 (3) | Ca5—Cl1Bx | 3.258 (2) |
Ca1—O12i | 2.332 (3) | Ca5—P1vi | 3.3918 (8) |
Ca1—O1 | 2.540 (3) | O1—P1 | 1.533 (3) |
Ca1—O10ii | 2.543 (3) | O1—Ca5iii | 2.331 (3) |
Ca1—Cl1Ai | 2.792 (3) | O2—P1 | 1.5455 (18) |
Ca1—Cl1Bi | 2.834 (3) | O2—Ca5ix | 2.2978 (19) |
Ca1—O9i | 2.967 (2) | O2—Ca3ii | 2.448 (3) |
Ca1—P1 | 3.1166 (8) | O3—P2 | 1.5451 (19) |
Ca1—Cl1Biii | 3.218 (3) | O3—Ca3ii | 2.448 (3) |
Ca1—Cl1Aiv | 3.255 (3) | O4—P2 | 1.532 (3) |
Ca1—P2 | 3.3920 (8) | O4—Ca1i | 2.328 (3) |
Ca2—O9 | 2.406 (2) | O4—Ca4ii | 2.544 (2) |
Ca2—O8 | 2.412 (3) | O5—P3 | 1.5439 (19) |
Ca2—O7 | 2.413 (3) | O5—Ca4ii | 2.299 (2) |
Ca2—O3 | 2.440 (3) | O5—Ca3ii | 2.450 (3) |
Ca2—O5 | 2.441 (3) | O6—P3 | 1.531 (3) |
Ca2—O2 | 2.443 (3) | O6—Ca4ix | 2.331 (3) |
Ca2—O6 | 2.798 (3) | O6—Ca5ix | 2.544 (3) |
Ca2—O1 | 2.799 (2) | O7—P2i | 1.5314 (18) |
Ca2—O4 | 2.800 (3) | O7—Ca5iii | 2.965 (2) |
Ca2—P1 | 3.2160 (12) | O8—P1xi | 1.5290 (19) |
Ca2—P2 | 3.2161 (12) | O8—Ca4ix | 2.9679 (19) |
Ca2—P3 | 3.2171 (10) | O9—P3vi | 1.5333 (17) |
Ca3—O7 | 2.404 (2) | O9—Ca1i | 2.967 (2) |
Ca3—O9 | 2.409 (2) | O10—P1v | 1.529 (3) |
Ca3—O8 | 2.408 (3) | O10—Ca5iii | 2.332 (3) |
Ca3—O2v | 2.448 (3) | O10—Ca1v | 2.543 (3) |
Ca3—O3v | 2.448 (3) | O11—P3v | 1.528 (3) |
Ca3—O5v | 2.450 (3) | O11—Ca4ix | 2.332 (3) |
Ca3—O12 | 2.795 (3) | O11—Ca5vi | 2.542 (3) |
Ca3—O10 | 2.798 (3) | O12—P2v | 1.532 (3) |
Ca3—O11 | 2.799 (3) | O12—Ca1i | 2.332 (3) |
Ca3—P3v | 3.2174 (10) | P1—O8xii | 1.5290 (19) |
Ca3—P2v | 3.2178 (12) | P1—O10ii | 1.529 (3) |
Ca3—P1v | 3.2184 (11) | P1—Ca3ii | 3.2184 (11) |
Ca4—O5v | 2.299 (2) | P1—Ca5ix | 3.3918 (8) |
Ca4—O6vi | 2.331 (3) | P2—O7i | 1.5314 (18) |
Ca4—O11vi | 2.332 (3) | P2—O12ii | 1.532 (3) |
Ca4—O12 | 2.541 (2) | P2—Ca4ii | 3.1154 (8) |
Ca4—O4v | 2.544 (2) | P2—Ca3ii | 3.2178 (12) |
Ca4—Cl1Bvii | 2.819 (3) | P3—O11ii | 1.528 (3) |
Ca4—Cl1Avii | 2.806 (3) | P3—O9ix | 1.5333 (17) |
Ca4—O8vi | 2.9679 (19) | P3—Ca5ix | 3.1151 (8) |
Ca4—P2v | 3.1154 (8) | P3—Ca3ii | 3.2174 (10) |
Ca4—Cl1A | 3.242 (3) | P3—Ca4ii | 3.3931 (8) |
Ca4—Cl1Bv | 3.229 (3) | Cl1A—Cl1Avii | 0.763 (5) |
Ca4—P3v | 3.3931 (8) | Cl1A—Ca1i | 2.792 (3) |
Ca5—O2vi | 2.2978 (19) | Cl1A—Ca4vii | 2.806 (3) |
Ca5—O10viii | 2.332 (3) | Cl1A—Ca5vii | 3.214 (3) |
Ca5—O1viii | 2.331 (3) | Cl1A—Ca1xiii | 3.255 (3) |
Ca5—O11ix | 2.542 (3) | Cl1B—Cl1Bx | 0.756 (5) |
Ca5—O6vi | 2.544 (3) | Cl1B—Ca4vii | 2.819 (3) |
Ca5—Cl1B | 2.788 (2) | Cl1B—Ca1i | 2.834 (3) |
Ca5—Cl1A | 2.838 (3) | Cl1B—Ca1viii | 3.218 (3) |
Ca5—O7viii | 2.965 (2) | Cl1B—Ca4ii | 3.229 (3) |
Ca5—P3vi | 3.1151 (8) | Cl1B—Ca5x | 3.258 (2) |
O3—Ca1—O4i | 87.21 (9) | O10viii—Ca5—Cl1B | 128.29 (9) |
O3—Ca1—O12i | 87.41 (9) | O1viii—Ca5—Cl1B | 75.51 (8) |
O4i—Ca1—O12i | 133.99 (8) | O11ix—Ca5—Cl1B | 69.98 (9) |
O3—Ca1—O1 | 75.14 (8) | O6vi—Ca5—Cl1B | 96.65 (8) |
O4i—Ca1—O1 | 82.14 (9) | O2vi—Ca5—Cl1A | 142.92 (9) |
O12i—Ca1—O1 | 139.53 (9) | O10viii—Ca5—Cl1A | 76.35 (8) |
O3—Ca1—O10ii | 75.17 (8) | O1viii—Ca5—Cl1A | 127.75 (8) |
O4i—Ca1—O10ii | 139.34 (9) | O11ix—Ca5—Cl1A | 96.02 (8) |
O12i—Ca1—O10ii | 82.30 (10) | O6vi—Ca5—Cl1A | 69.89 (8) |
O1—Ca1—O10ii | 58.18 (6) | Cl1B—Ca5—Cl1A | 55.63 (5) |
O3—Ca1—Cl1Ai | 142.47 (9) | O2vi—Ca5—O7viii | 104.89 (6) |
O4i—Ca1—Cl1Ai | 128.36 (8) | O10viii—Ca5—O7viii | 68.68 (9) |
O12i—Ca1—Cl1Ai | 75.89 (8) | O1viii—Ca5—O7viii | 68.81 (8) |
O1—Ca1—Cl1Ai | 96.07 (8) | O11ix—Ca5—O7viii | 150.91 (9) |
O10ii—Ca1—Cl1Ai | 69.51 (8) | O6vi—Ca5—O7viii | 150.80 (9) |
O3—Ca1—Cl1Bi | 143.21 (9) | Cl1B—Ca5—O7viii | 99.37 (8) |
O4i—Ca1—Cl1Bi | 75.93 (9) | Cl1A—Ca5—O7viii | 99.75 (8) |
O12i—Ca1—Cl1Bi | 127.65 (7) | O2vi—Ca5—P3vi | 70.22 (5) |
O1—Ca1—Cl1Bi | 70.37 (7) | O10viii—Ca5—P3vi | 110.46 (8) |
O10ii—Ca1—Cl1Bi | 96.65 (9) | O1viii—Ca5—P3vi | 110.37 (7) |
Cl1Ai—Ca1—Cl1Bi | 55.65 (5) | O11ix—Ca5—P3vi | 29.16 (7) |
O3—Ca1—O9i | 104.88 (6) | O6vi—Ca5—P3vi | 29.22 (6) |
O4i—Ca1—O9i | 68.68 (9) | Cl1B—Ca5—P3vi | 84.94 (7) |
O12i—Ca1—O9i | 68.76 (9) | Cl1A—Ca5—P3vi | 84.58 (7) |
O1—Ca1—O9i | 150.71 (9) | O7viii—Ca5—P3vi | 175.11 (4) |
O10ii—Ca1—O9i | 150.96 (9) | O2vi—Ca5—Cl1Avii | 133.66 (9) |
Cl1Ai—Ca1—O9i | 100.01 (7) | O10viii—Ca5—Cl1Avii | 64.40 (8) |
Cl1Bi—Ca1—O9i | 99.10 (8) | O1viii—Ca5—Cl1Avii | 138.82 (8) |
O3—Ca1—P1 | 70.21 (5) | O11ix—Ca5—Cl1Avii | 102.43 (8) |
O4i—Ca1—P1 | 110.40 (7) | O6vi—Ca5—Cl1Avii | 65.74 (8) |
O12i—Ca1—P1 | 110.48 (7) | Cl1B—Ca5—Cl1Avii | 68.25 (8) |
O1—Ca1—P1 | 29.25 (6) | Cl1A—Ca5—Cl1Avii | 12.63 (8) |
O10ii—Ca1—P1 | 29.16 (6) | O7viii—Ca5—Cl1Avii | 98.03 (7) |
Cl1Ai—Ca1—P1 | 84.35 (6) | P3vi—Ca5—Cl1Avii | 85.68 (6) |
Cl1Bi—Ca1—P1 | 85.20 (7) | O2vi—Ca5—Cl1Bx | 134.03 (10) |
O9i—Ca1—P1 | 175.09 (4) | O10viii—Ca5—Cl1Bx | 138.48 (9) |
O3—Ca1—Cl1Biii | 133.37 (9) | O1viii—Ca5—Cl1Bx | 65.06 (8) |
O4i—Ca1—Cl1Biii | 64.64 (9) | O11ix—Ca5—Cl1Bx | 65.64 (9) |
O12i—Ca1—Cl1Biii | 138.99 (7) | O6vi—Ca5—Cl1Bx | 101.79 (8) |
O1—Ca1—Cl1Biii | 65.21 (7) | Cl1B—Ca5—Cl1Bx | 11.28 (11) |
O10ii—Ca1—Cl1Biii | 101.90 (9) | Cl1A—Ca5—Cl1Bx | 66.90 (8) |
Cl1Ai—Ca1—Cl1Biii | 67.99 (9) | O7viii—Ca5—Cl1Bx | 98.53 (7) |
Cl1Bi—Ca1—Cl1Biii | 12.38 (9) | P3vi—Ca5—Cl1Bx | 85.25 (6) |
O9i—Ca1—Cl1Biii | 98.57 (7) | Cl1Avii—Ca5—Cl1Bx | 79.52 (5) |
P1—Ca1—Cl1Biii | 85.12 (6) | O2vi—Ca5—P1vi | 22.55 (5) |
O3—Ca1—Cl1Aiv | 134.34 (9) | O10viii—Ca5—P1vi | 78.88 (7) |
O4i—Ca1—Cl1Aiv | 138.26 (8) | O1viii—Ca5—P1vi | 78.95 (6) |
O12i—Ca1—Cl1Aiv | 64.84 (8) | O11ix—Ca5—P1vi | 94.79 (6) |
O1—Ca1—Cl1Aiv | 102.33 (8) | O6vi—Ca5—P1vi | 94.82 (6) |
O10ii—Ca1—Cl1Aiv | 66.14 (7) | Cl1B—Ca5—P1vi | 151.70 (7) |
Cl1Ai—Ca1—Cl1Aiv | 11.54 (10) | Cl1A—Ca5—P1vi | 152.34 (6) |
Cl1Bi—Ca1—Cl1Aiv | 67.15 (8) | O7viii—Ca5—P1vi | 82.34 (4) |
O9i—Ca1—Cl1Aiv | 98.02 (7) | P3vi—Ca5—P1vi | 92.77 (2) |
P1—Ca1—Cl1Aiv | 85.81 (6) | Cl1Avii—Ca5—P1vi | 139.83 (5) |
Cl1Biii—Ca1—Cl1Aiv | 79.50 (5) | Cl1Bx—Ca5—P1vi | 140.44 (6) |
O3—Ca1—P2 | 22.56 (5) | P1—O1—Ca5iii | 139.15 (16) |
O4i—Ca1—P2 | 78.92 (6) | P1—O1—Ca1 | 96.69 (13) |
O12i—Ca1—P2 | 78.93 (6) | Ca5iii—O1—Ca1 | 118.99 (10) |
O1—Ca1—P2 | 94.84 (6) | P1—O1—Ca2 | 91.06 (10) |
O10ii—Ca1—P2 | 94.79 (6) | Ca5iii—O1—Ca2 | 102.95 (9) |
Cl1Ai—Ca1—P2 | 151.78 (6) | Ca1—O1—Ca2 | 96.62 (8) |
Cl1Bi—Ca1—P2 | 152.25 (6) | P1—O2—Ca5ix | 122.68 (11) |
O9i—Ca1—P2 | 82.32 (4) | P1—O2—Ca2 | 105.26 (12) |
P1—Ca1—P2 | 92.77 (2) | Ca5ix—O2—Ca2 | 114.64 (10) |
Cl1Biii—Ca1—P2 | 139.88 (6) | P1—O2—Ca3ii | 105.16 (12) |
Cl1Aiv—Ca1—P2 | 140.41 (6) | Ca5ix—O2—Ca3ii | 114.60 (10) |
O9—Ca2—O8 | 77.32 (8) | Ca2—O2—Ca3ii | 89.01 (7) |
O9—Ca2—O7 | 77.28 (8) | P2—O3—Ca1 | 122.64 (10) |
O8—Ca2—O7 | 77.21 (8) | P2—O3—Ca2 | 105.39 (13) |
O9—Ca2—O3 | 126.26 (8) | Ca1—O3—Ca2 | 114.67 (10) |
O8—Ca2—O3 | 150.21 (7) | P2—O3—Ca3ii | 105.14 (12) |
O7—Ca2—O3 | 89.82 (9) | Ca1—O3—Ca3ii | 114.48 (10) |
O9—Ca2—O5 | 89.63 (9) | Ca2—O3—Ca3ii | 89.06 (6) |
O8—Ca2—O5 | 126.25 (8) | P2—O4—Ca1i | 139.35 (13) |
O7—Ca2—O5 | 150.26 (8) | P2—O4—Ca4ii | 96.55 (13) |
O3—Ca2—O5 | 76.46 (8) | Ca1i—O4—Ca4ii | 118.94 (9) |
O9—Ca2—O2 | 150.16 (7) | P2—O4—Ca2 | 91.05 (12) |
O8—Ca2—O2 | 89.76 (9) | Ca1i—O4—Ca2 | 102.99 (11) |
O7—Ca2—O2 | 126.36 (8) | Ca4ii—O4—Ca2 | 96.51 (8) |
O3—Ca2—O2 | 76.41 (8) | P3—O5—Ca4ii | 122.79 (10) |
O5—Ca2—O2 | 76.38 (8) | P3—O5—Ca2 | 105.46 (13) |
O9—Ca2—O6 | 81.94 (7) | Ca4ii—O5—Ca2 | 114.66 (11) |
O8—Ca2—O6 | 70.91 (7) | P3—O5—Ca3ii | 105.06 (13) |
O7—Ca2—O6 | 145.01 (8) | Ca4ii—O5—Ca3ii | 114.36 (10) |
O3—Ca2—O6 | 125.14 (8) | Ca2—O5—Ca3ii | 88.99 (6) |
O5—Ca2—O6 | 55.60 (7) | P3—O6—Ca4ix | 139.39 (13) |
O2—Ca2—O6 | 68.37 (7) | P3—O6—Ca5ix | 96.54 (12) |
O9—Ca2—O1 | 145.12 (8) | Ca4ix—O6—Ca5ix | 118.82 (11) |
O8—Ca2—O1 | 82.03 (8) | P3—O6—Ca2 | 91.19 (11) |
O7—Ca2—O1 | 70.88 (7) | Ca4ix—O6—Ca2 | 103.00 (9) |
O3—Ca2—O1 | 68.34 (7) | Ca5ix—O6—Ca2 | 96.55 (7) |
O5—Ca2—O1 | 125.21 (8) | P2i—O7—Ca3 | 133.68 (17) |
O2—Ca2—O1 | 55.76 (7) | P2i—O7—Ca2 | 133.21 (16) |
O6—Ca2—O1 | 117.27 (8) | Ca3—O7—Ca2 | 87.66 (6) |
O9—Ca2—O4 | 70.83 (8) | P2i—O7—Ca5iii | 98.75 (8) |
O8—Ca2—O4 | 145.04 (9) | Ca3—O7—Ca5iii | 96.45 (8) |
O7—Ca2—O4 | 82.00 (8) | Ca2—O7—Ca5iii | 96.31 (8) |
O3—Ca2—O4 | 55.69 (7) | P1xi—O8—Ca2 | 133.36 (16) |
O5—Ca2—O4 | 68.43 (7) | P1xi—O8—Ca3 | 133.61 (16) |
O2—Ca2—O4 | 125.16 (8) | Ca2—O8—Ca3 | 87.60 (6) |
O6—Ca2—O4 | 117.16 (7) | P1xi—O8—Ca4ix | 98.77 (9) |
O1—Ca2—O4 | 117.12 (7) | Ca2—O8—Ca4ix | 96.31 (7) |
O9—Ca2—P1 | 165.90 (7) | Ca3—O8—Ca4ix | 96.33 (7) |
O8—Ca2—P1 | 88.59 (6) | P3vi—O9—Ca2 | 133.62 (16) |
O7—Ca2—P1 | 99.34 (6) | P3vi—O9—Ca3 | 133.30 (16) |
O3—Ca2—P1 | 66.93 (5) | Ca2—O9—Ca3 | 87.72 (6) |
O5—Ca2—P1 | 99.25 (6) | P3vi—O9—Ca1i | 98.66 (9) |
O2—Ca2—P1 | 27.62 (4) | Ca2—O9—Ca1i | 96.42 (7) |
O6—Ca2—P1 | 94.01 (6) | Ca3—O9—Ca1i | 96.26 (7) |
O1—Ca2—P1 | 28.47 (5) | P1v—O10—Ca5iii | 139.23 (17) |
O4—Ca2—P1 | 122.62 (6) | P1v—O10—Ca1v | 96.70 (14) |
O9—Ca2—P2 | 99.26 (6) | Ca5iii—O10—Ca1v | 118.81 (10) |
O8—Ca2—P2 | 165.84 (6) | P1v—O10—Ca3 | 91.29 (10) |
O7—Ca2—P2 | 88.64 (6) | Ca5iii—O10—Ca3 | 102.90 (10) |
O3—Ca2—P2 | 27.59 (5) | Ca1v—O10—Ca3 | 96.64 (9) |
O5—Ca2—P2 | 66.97 (5) | P3v—O11—Ca4ix | 139.16 (13) |
O2—Ca2—P2 | 99.22 (6) | P3v—O11—Ca5vi | 96.71 (14) |
O6—Ca2—P2 | 122.57 (6) | Ca4ix—O11—Ca5vi | 118.91 (12) |
O1—Ca2—P2 | 93.94 (6) | P3v—O11—Ca3 | 91.22 (13) |
O4—Ca2—P2 | 28.44 (5) | Ca4ix—O11—Ca3 | 102.88 (11) |
P1—Ca2—P2 | 94.31 (3) | Ca5vi—O11—Ca3 | 96.68 (7) |
O9—Ca2—P3 | 88.56 (6) | P2v—O12—Ca1i | 139.06 (14) |
O8—Ca2—P3 | 99.31 (6) | P2v—O12—Ca4 | 96.67 (13) |
O7—Ca2—P3 | 165.83 (6) | Ca1i—O12—Ca4 | 118.95 (9) |
O3—Ca2—P3 | 99.20 (6) | P2v—O12—Ca3 | 91.31 (12) |
O5—Ca2—P3 | 27.55 (5) | Ca1i—O12—Ca3 | 102.93 (10) |
O2—Ca2—P3 | 66.85 (5) | Ca4—O12—Ca3 | 96.74 (9) |
O6—Ca2—P3 | 28.41 (5) | O8xii—P1—O10ii | 112.19 (15) |
O1—Ca2—P3 | 122.61 (6) | O8xii—P1—O1 | 112.05 (15) |
O4—Ca2—P3 | 94.03 (5) | O10ii—P1—O1 | 107.62 (11) |
P1—Ca2—P3 | 94.26 (3) | O8xii—P1—O2 | 111.17 (11) |
P2—Ca2—P3 | 94.30 (3) | O10ii—P1—O2 | 106.75 (15) |
O7—Ca3—O9 | 77.39 (8) | O1—P1—O2 | 106.74 (15) |
O7—Ca3—O8 | 77.45 (8) | O8xii—P1—Ca1 | 136.36 (8) |
O9—Ca3—O8 | 77.33 (8) | O10ii—P1—Ca1 | 54.14 (11) |
O7—Ca3—O2v | 126.27 (8) | O1—P1—Ca1 | 54.05 (10) |
O9—Ca3—O2v | 150.19 (7) | O2—P1—Ca1 | 112.47 (8) |
O8—Ca3—O2v | 89.71 (9) | O8xii—P1—Ca2 | 135.64 (11) |
O7—Ca3—O3v | 89.80 (9) | O10ii—P1—Ca2 | 111.45 (11) |
O9—Ca3—O3v | 126.45 (8) | O1—P1—Ca2 | 60.46 (9) |
O8—Ca3—O3v | 150.19 (7) | O2—P1—Ca2 | 47.12 (10) |
O2v—Ca3—O3v | 76.18 (8) | Ca1—P1—Ca2 | 78.11 (3) |
O7—Ca3—O5v | 150.30 (8) | O8xii—P1—Ca3ii | 135.73 (11) |
O9—Ca3—O5v | 89.98 (9) | O10ii—P1—Ca3ii | 60.35 (10) |
O8—Ca3—O5v | 126.29 (8) | O1—P1—Ca3ii | 111.50 (10) |
O2v—Ca3—O5v | 76.12 (8) | O2—P1—Ca3ii | 47.23 (10) |
O3v—Ca3—O5v | 76.15 (8) | Ca1—P1—Ca3ii | 78.12 (3) |
O7—Ca3—O12 | 82.10 (8) | Ca2—P1—Ca3ii | 64.380 (18) |
O9—Ca3—O12 | 70.99 (8) | O8xii—P1—Ca5ix | 76.41 (7) |
O8—Ca3—O12 | 145.30 (9) | O10ii—P1—Ca5ix | 122.02 (11) |
O2v—Ca3—O12 | 124.95 (8) | O1—P1—Ca5ix | 122.07 (10) |
O3v—Ca3—O12 | 55.72 (7) | Ca1—P1—Ca5ix | 147.23 (2) |
O5v—Ca3—O12 | 68.34 (7) | Ca2—P1—Ca5ix | 74.25 (2) |
O7—Ca3—O10 | 70.88 (8) | Ca3ii—P1—Ca5ix | 74.30 (2) |
O9—Ca3—O10 | 145.15 (8) | O8xii—P1—Ca4iv | 55.96 (7) |
O8—Ca3—O10 | 82.00 (8) | O10ii—P1—Ca4iv | 80.50 (10) |
O2v—Ca3—O10 | 55.64 (7) | O1—P1—Ca4iv | 80.38 (9) |
O3v—Ca3—O10 | 68.33 (8) | O2—P1—Ca4iv | 167.13 (8) |
O5v—Ca3—O10 | 124.84 (8) | Ca1—P1—Ca4iv | 80.404 (19) |
O12—Ca3—O10 | 117.19 (8) | Ca2—P1—Ca4iv | 140.80 (3) |
O7—Ca3—O11 | 145.30 (9) | Ca3ii—P1—Ca4iv | 140.81 (3) |
O9—Ca3—O11 | 82.10 (8) | Ca5ix—P1—Ca4iv | 132.36 (2) |
O8—Ca3—O11 | 70.89 (8) | O4—P2—O7i | 112.12 (15) |
O2v—Ca3—O11 | 68.25 (7) | O4—P2—O12ii | 107.72 (11) |
O3v—Ca3—O11 | 124.85 (9) | O7i—P2—O12ii | 112.07 (15) |
O5v—Ca3—O11 | 55.64 (7) | O4—P2—O3 | 106.67 (16) |
O12—Ca3—O11 | 117.10 (7) | O7i—P2—O3 | 111.22 (11) |
O10—Ca3—O11 | 117.04 (8) | O12ii—P2—O3 | 106.72 (16) |
O7—Ca3—P3v | 166.04 (6) | O4—P2—Ca4ii | 54.21 (9) |
O9—Ca3—P3v | 88.66 (6) | O7i—P2—Ca4ii | 136.36 (8) |
O8—Ca3—P3v | 99.23 (6) | O12ii—P2—Ca4ii | 54.09 (9) |
O2v—Ca3—P3v | 66.80 (5) | O3—P2—Ca4ii | 112.42 (7) |
O3v—Ca3—P3v | 99.03 (6) | O4—P2—Ca2 | 60.51 (12) |
O5v—Ca3—P3v | 27.60 (5) | O7i—P2—Ca2 | 135.82 (11) |
O12—Ca3—P3v | 93.91 (5) | O12ii—P2—Ca2 | 111.36 (11) |
O10—Ca3—P3v | 122.44 (6) | O3—P2—Ca2 | 47.02 (10) |
O11—Ca3—P3v | 28.35 (6) | Ca4ii—P2—Ca2 | 78.12 (2) |
O7—Ca3—P2v | 88.56 (6) | O4—P2—Ca3ii | 111.64 (10) |
O9—Ca3—P2v | 99.41 (6) | O7i—P2—Ca3ii | 135.53 (11) |
O8—Ca3—P2v | 166.00 (6) | O12ii—P2—Ca3ii | 60.27 (11) |
O2v—Ca3—P2v | 99.06 (6) | O3—P2—Ca3ii | 47.24 (10) |
O3v—Ca3—P2v | 27.61 (5) | Ca4ii—P2—Ca3ii | 78.13 (2) |
O5v—Ca3—P2v | 66.86 (5) | Ca2—P2—Ca3ii | 64.386 (18) |
O12—Ca3—P2v | 28.42 (5) | O4—P2—Ca1 | 122.01 (12) |
O10—Ca3—P2v | 93.93 (6) | O7i—P2—Ca1 | 76.41 (8) |
O11—Ca3—P2v | 122.49 (6) | O12ii—P2—Ca1 | 121.98 (11) |
P3v—Ca3—P2v | 94.26 (3) | Ca4ii—P2—Ca1 | 147.23 (3) |
O7—Ca3—P1v | 99.23 (6) | Ca2—P2—Ca1 | 74.25 (2) |
O9—Ca3—P1v | 165.82 (7) | Ca3ii—P2—Ca1 | 74.27 (2) |
O8—Ca3—P1v | 88.50 (6) | O4—P2—Ca5x | 80.40 (12) |
O2v—Ca3—P1v | 27.61 (4) | O7i—P2—Ca5x | 55.93 (7) |
O3v—Ca3—P1v | 66.82 (5) | O12ii—P2—Ca5x | 80.55 (11) |
O5v—Ca3—P1v | 98.98 (6) | O3—P2—Ca5x | 167.14 (7) |
O12—Ca3—P1v | 122.53 (6) | Ca4ii—P2—Ca5x | 80.436 (19) |
O10—Ca3—P1v | 28.36 (5) | Ca2—P2—Ca5x | 140.87 (3) |
O11—Ca3—P1v | 93.86 (6) | Ca3ii—P2—Ca5x | 140.78 (3) |
P3v—Ca3—P1v | 94.20 (3) | Ca1—P2—Ca5x | 132.34 (2) |
P2v—Ca3—P1v | 94.23 (3) | O11ii—P3—O6 | 107.80 (12) |
O5v—Ca4—O6vi | 87.32 (10) | O11ii—P3—O9ix | 112.06 (14) |
O5v—Ca4—O11vi | 87.18 (11) | O6—P3—O9ix | 112.14 (14) |
O6vi—Ca4—O11vi | 133.99 (8) | O11ii—P3—O5 | 106.98 (16) |
O5v—Ca4—O12 | 75.22 (9) | O6—P3—O5 | 106.50 (15) |
O6vi—Ca4—O12 | 82.15 (8) | O9ix—P3—O5 | 111.07 (11) |
O11vi—Ca4—O12 | 139.46 (8) | O11ii—P3—Ca5ix | 54.14 (11) |
O5v—Ca4—O4v | 75.22 (9) | O6—P3—Ca5ix | 54.24 (10) |
O6vi—Ca4—O4v | 139.43 (8) | O9ix—P3—Ca5ix | 136.43 (8) |
O11vi—Ca4—O4v | 82.21 (8) | O5—P3—Ca5ix | 112.51 (7) |
O12—Ca4—O4v | 58.24 (6) | O11ii—P3—Ca3ii | 60.44 (11) |
O5v—Ca4—Cl1Bvii | 142.40 (9) | O6—P3—Ca3ii | 111.61 (8) |
O6vi—Ca4—Cl1Bvii | 128.28 (9) | O9ix—P3—Ca3ii | 135.51 (11) |
O11vi—Ca4—Cl1Bvii | 76.16 (9) | O5—P3—Ca3ii | 47.34 (10) |
O12—Ca4—Cl1Bvii | 95.88 (8) | Ca5ix—P3—Ca3ii | 78.19 (3) |
O4v—Ca4—Cl1Bvii | 69.34 (9) | O11ii—P3—Ca2 | 111.48 (9) |
O5v—Ca4—Cl1Avii | 143.40 (9) | O6—P3—Ca2 | 60.40 (10) |
O6vi—Ca4—Cl1Avii | 75.72 (9) | O9ix—P3—Ca2 | 135.71 (11) |
O11vi—Ca4—Cl1Avii | 127.78 (9) | O5—P3—Ca2 | 46.99 (10) |
O12—Ca4—Cl1Avii | 70.54 (8) | Ca5ix—P3—Ca2 | 78.12 (3) |
O4v—Ca4—Cl1Avii | 96.88 (9) | Ca3ii—P3—Ca2 | 64.379 (17) |
Cl1Bvii—Ca4—Cl1Avii | 55.64 (5) | O11ii—P3—Ca4ii | 122.09 (13) |
O5v—Ca4—O8vi | 104.85 (6) | O6—P3—Ca4ii | 121.86 (12) |
O6vi—Ca4—O8vi | 68.77 (8) | O9ix—P3—Ca4ii | 76.34 (8) |
O11vi—Ca4—O8vi | 68.71 (8) | Ca5ix—P3—Ca4ii | 147.23 (2) |
O12—Ca4—O8vi | 150.81 (9) | Ca3ii—P3—Ca4ii | 74.24 (2) |
O4v—Ca4—O8vi | 150.81 (9) | Ca2—P3—Ca4ii | 74.22 (3) |
Cl1Bvii—Ca4—O8vi | 100.11 (7) | O11ii—P3—Ca1xiv | 80.49 (11) |
Cl1Avii—Ca4—O8vi | 98.89 (7) | O6—P3—Ca1xiv | 80.46 (10) |
O5v—Ca4—P2v | 70.29 (5) | O9ix—P3—Ca1xiv | 55.98 (8) |
O6vi—Ca4—P2v | 110.40 (6) | O5—P3—Ca1xiv | 167.04 (8) |
O11vi—Ca4—P2v | 110.45 (7) | Ca5ix—P3—Ca1xiv | 80.449 (19) |
O12—Ca4—P2v | 29.23 (6) | Ca3ii—P3—Ca1xiv | 140.88 (4) |
O4v—Ca4—P2v | 29.24 (6) | Ca2—P3—Ca1xiv | 140.83 (3) |
Cl1Bvii—Ca4—P2v | 84.17 (5) | Ca4ii—P3—Ca1xiv | 132.32 (2) |
Cl1Avii—Ca4—P2v | 85.40 (5) | Cl1Avii—Cl1A—Ca1i | 121.4 (5) |
O8vi—Ca4—P2v | 175.14 (4) | Cl1Avii—Cl1A—Ca4vii | 118.7 (5) |
O5v—Ca4—Cl1A | 133.68 (9) | Ca1i—Cl1A—Ca4vii | 100.66 (7) |
O6vi—Ca4—Cl1A | 65.01 (9) | Cl1Avii—Cl1A—Ca5 | 113.0 (4) |
O11vi—Ca4—Cl1A | 138.87 (9) | Ca1i—Cl1A—Ca5 | 99.90 (10) |
O12—Ca4—Cl1A | 65.20 (8) | Ca4vii—Cl1A—Ca5 | 99.51 (9) |
O4v—Ca4—Cl1A | 101.59 (8) | Cl1Avii—Cl1A—Ca5vii | 54.4 (4) |
Cl1Bvii—Ca4—Cl1A | 67.49 (9) | Ca1i—Cl1A—Ca5vii | 88.40 (7) |
Cl1Avii—Ca4—Cl1A | 11.92 (11) | Ca4vii—Cl1A—Ca5vii | 88.17 (8) |
O8vi—Ca4—Cl1A | 98.81 (7) | Ca5—Cl1A—Ca5vii | 167.37 (8) |
P2v—Ca4—Cl1A | 84.91 (5) | Cl1Avii—Cl1A—Ca4 | 49.4 (4) |
O5v—Ca4—Cl1Bv | 134.06 (10) | Ca1i—Cl1A—Ca4 | 87.86 (8) |
O6vi—Ca4—Cl1Bv | 138.48 (9) | Ca4vii—Cl1A—Ca4 | 168.08 (11) |
O11vi—Ca4—Cl1Bv | 64.50 (9) | Ca5—Cl1A—Ca4 | 87.07 (8) |
O12—Ca4—Cl1Bv | 102.68 (8) | Ca5vii—Cl1A—Ca4 | 83.72 (6) |
O4v—Ca4—Cl1Bv | 66.10 (8) | Cl1Avii—Cl1A—Ca1xiii | 47.0 (4) |
Cl1Bvii—Ca4—Cl1Bv | 12.09 (9) | Ca1i—Cl1A—Ca1xiii | 168.46 (10) |
Cl1Avii—Ca4—Cl1Bv | 67.66 (9) | Ca4vii—Cl1A—Ca1xiii | 87.35 (8) |
O8vi—Ca4—Cl1Bv | 97.72 (7) | Ca5—Cl1A—Ca1xiii | 86.80 (6) |
P2v—Ca4—Cl1Bv | 85.99 (5) | Ca5vii—Cl1A—Ca1xiii | 83.54 (7) |
Cl1A—Ca4—Cl1Bv | 79.53 (5) | Ca4—Cl1A—Ca1xiii | 83.08 (5) |
O5v—Ca4—P3v | 22.49 (4) | Cl1Bx—Cl1B—Ca5 | 122.6 (4) |
O6vi—Ca4—P3v | 78.82 (7) | Cl1Bx—Cl1B—Ca4vii | 116.6 (5) |
O11vi—Ca4—P3v | 78.95 (8) | Ca5—Cl1B—Ca4vii | 100.40 (8) |
O12—Ca4—P3v | 94.74 (7) | Cl1Bx—Cl1B—Ca1i | 114.2 (4) |
O4v—Ca4—P3v | 94.89 (7) | Ca5—Cl1B—Ca1i | 100.10 (8) |
Cl1Bvii—Ca4—P3v | 152.02 (6) | Ca4vii—Cl1B—Ca1i | 99.32 (9) |
Cl1Avii—Ca4—P3v | 152.01 (7) | Cl1Bx—Cl1B—Ca1viii | 53.4 (4) |
O8vi—Ca4—P3v | 82.36 (4) | Ca5—Cl1B—Ca1viii | 88.40 (7) |
P2v—Ca4—P3v | 92.78 (2) | Ca4vii—Cl1B—Ca1viii | 87.85 (8) |
Cl1A—Ca4—P3v | 140.09 (6) | Ca1i—Cl1B—Ca1viii | 167.62 (9) |
Cl1Bv—Ca4—P3v | 140.17 (6) | Cl1Bx—Cl1B—Ca4ii | 51.3 (5) |
O2vi—Ca5—O10viii | 87.24 (10) | Ca5—Cl1B—Ca4ii | 88.19 (8) |
O2vi—Ca5—O1viii | 87.35 (10) | Ca4vii—Cl1B—Ca4ii | 167.91 (9) |
O10viii—Ca5—O1viii | 134.02 (8) | Ca1i—Cl1B—Ca4ii | 87.39 (9) |
O2vi—Ca5—O11ix | 75.15 (8) | Ca1viii—Cl1B—Ca4ii | 83.88 (7) |
O10viii—Ca5—O11ix | 139.40 (10) | Cl1Bx—Cl1B—Ca5x | 46.2 (4) |
O1viii—Ca5—O11ix | 82.20 (9) | Ca5—Cl1B—Ca5x | 168.72 (11) |
O2vi—Ca5—O6vi | 75.15 (8) | Ca4vii—Cl1B—Ca5x | 87.09 (8) |
O10viii—Ca5—O6vi | 82.23 (9) | Ca1i—Cl1B—Ca5x | 86.85 (6) |
O1viii—Ca5—O6vi | 139.39 (9) | Ca1viii—Cl1B—Ca5x | 83.43 (6) |
O11ix—Ca5—O6vi | 58.14 (6) | Ca4ii—Cl1B—Ca5x | 83.23 (6) |
O2vi—Ca5—Cl1B | 142.74 (10) |
Symmetry codes: (i) −x+1, −y+2, −z; (ii) x, y+1, z; (iii) x+1, y, z; (iv) x+1, y+1, z; (v) x, y−1, z; (vi) −x+1, y−1/2, −z+1/2; (vii) −x, −y+1, −z; (viii) x−1, y, z; (ix) −x+1, y+1/2, −z+1/2; (x) −x, −y+2, −z; (xi) −x+2, y−1/2, −z+1/2; (xii) −x+2, y+1/2, −z+1/2; (xiii) x−1, y−1, z; (xiv) x, −y+5/2, z+1/2. |
Ca5ClO12P3 | F(000) = 1032 |
Mr = 520.76 | Dx = 3.174 Mg m−3 |
Monoclinic, P21/c | Mo Kα radiation, λ = 0.7107 Å |
Hall symbol: -P 2ybc | Cell parameters from 1997 reflections |
a = 9.6434 (3) Å | θ = 5.7–27.0° |
b = 6.7635 (2) Å | µ = 3.21 mm−1 |
c = 19.2846 (6) Å | T = 293 K |
β = 119.965 (2)° | Needle, colourless |
V = 1089.67 (6) Å3 | 0.34 × 0.02 × 0.02 mm |
Z = 4 |
BRUKER APPEX-II CCD diffractometer | 2208 independent reflections |
Radiation source: fine-focus sealed tube | 981 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.054 |
ω and phi scans | θmax = 26.4°, θmin = 2.4° |
Absorption correction: multi-scan BRUKER SADABS | h = −12→10 |
Tmin = 0.815, Tmax = 1 | k = 0→8 |
12810 measured reflections | l = 0→24 |
Refinement on F2 | 0 restraints |
Least-squares matrix: full | Primary atom site location: structure-invariant direct methods |
R[F2 > 2σ(F2)] = 0.039 | Secondary atom site location: difference Fourier map |
wR(F2) = 0.109 | w = 1/[σ2(Fo2) + (0.0478P)2] where P = (Fo2 + 2Fc2)/3 |
S = 1.02 | (Δ/σ)max = 0.005 |
2208 reflections | Δρmax = 1.12 e Å−3 |
129 parameters | Δρmin = −0.76 e Å−3 |
Ca5ClO12P3 | V = 1089.67 (6) Å3 |
Mr = 520.76 | Z = 4 |
Monoclinic, P21/c | Mo Kα radiation |
a = 9.6434 (3) Å | µ = 3.21 mm−1 |
b = 6.7635 (2) Å | T = 293 K |
c = 19.2846 (6) Å | 0.34 × 0.02 × 0.02 mm |
β = 119.965 (2)° |
BRUKER APPEX-II CCD diffractometer | 2208 independent reflections |
Absorption correction: multi-scan BRUKER SADABS | 981 reflections with I > 2σ(I) |
Tmin = 0.815, Tmax = 1 | Rint = 0.054 |
12810 measured reflections |
R[F2 > 2σ(F2)] = 0.039 | 129 parameters |
wR(F2) = 0.109 | 0 restraints |
S = 1.02 | Δρmax = 1.12 e Å−3 |
2208 reflections | Δρmin = −0.76 e Å−3 |
Geometry. All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell s.u.'s are taken into account individually in the estimation of s.u.'s in distances, angles and torsion angles; correlations between s.u.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > 2σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Ca1 | 0.74415 (12) | 1.2492 (3) | 0.00231 (6) | 0.0098 (3) | |
Ca2 | 0.6665 (2) | 0.9970 (3) | 0.16674 (11) | 0.0098 (4) | |
Ca3 | 0.6666 (2) | 0.5041 (3) | 0.16651 (11) | 0.0101 (5) | |
Ca4 | 0.26033 (12) | 0.2512 (3) | 0.12800 (6) | 0.0099 (3) | |
Ca5 | 0.00446 (12) | 0.7504 (3) | 0.13023 (6) | 0.0104 (3) | |
O1 | 0.9148 (6) | 1.0745 (7) | 0.1304 (3) | 0.0135 (3) | |
O2 | 0.8728 (4) | 1.2545 (11) | 0.2326 (2) | 0.0135 (3) | |
O3 | 0.5929 (4) | 1.2518 (11) | 0.0638 (2) | 0.0135 (3) | |
O4 | 0.3638 (6) | 1.0590 (7) | 0.0463 (3) | 0.0135 (3) | |
O5 | 0.5347 (4) | 1.2471 (10) | 0.2037 (2) | 0.0135 (3) | |
O6 | 0.7315 (6) | 1.0623 (8) | 0.3220 (3) | 0.0135 (3) | |
O7 | 0.6570 (4) | 0.7546 (10) | 0.0746 (2) | 0.0135 (3) | |
O8 | 0.8513 (4) | 0.7532 (10) | 0.2542 (2) | 0.0135 (3) | |
O9 | 0.4927 (4) | 0.7486 (10) | 0.1719 (2) | 0.0135 (3) | |
O10 | 0.9126 (6) | 0.4398 (8) | 0.1369 (3) | 0.0135 (3) | |
O11 | 0.7345 (6) | 0.4280 (8) | 0.3246 (3) | 0.0135 (3) | |
O12 | 0.3427 (5) | 0.4247 (7) | 0.0405 (3) | 0.0135 (3) | |
P1 | 0.96764 (14) | 1.2494 (4) | 0.18748 (8) | 0.0064 (3) | |
P2 | 0.40738 (14) | 1.2488 (4) | 0.01621 (8) | 0.0067 (3) | |
P3 | 0.62523 (14) | 1.2513 (4) | 0.29621 (8) | 0.0069 (3) | |
Cl1A | 0.0009 (13) | 0.5532 (8) | 0.0012 (8) | 0.0301 (8) | 0.493 (4) |
Cl1B | −0.0006 (10) | 0.9400 (7) | −0.0013 (6) | 0.0301 (8) | 0.507 (4) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Ca1 | 0.0120 (5) | 0.0079 (5) | 0.0105 (6) | 0.0006 (10) | 0.0063 (5) | 0.0034 (12) |
Ca2 | 0.0111 (9) | 0.0044 (9) | 0.0109 (12) | 0.0005 (8) | 0.0032 (9) | 0.0006 (9) |
Ca3 | 0.0149 (10) | 0.0053 (10) | 0.0124 (12) | 0.0000 (8) | 0.0084 (10) | 0.0004 (9) |
Ca4 | 0.0100 (5) | 0.0082 (5) | 0.0103 (6) | 0.0023 (11) | 0.0041 (5) | 0.0021 (12) |
Ca5 | 0.0120 (5) | 0.0092 (5) | 0.0094 (6) | −0.0013 (11) | 0.0048 (5) | 0.0000 (12) |
O1 | 0.0143 (6) | 0.0128 (6) | 0.0131 (7) | 0.0003 (10) | 0.0067 (5) | −0.0005 (11) |
O2 | 0.0143 (6) | 0.0128 (6) | 0.0131 (7) | 0.0003 (10) | 0.0067 (5) | −0.0005 (11) |
O3 | 0.0143 (6) | 0.0128 (6) | 0.0131 (7) | 0.0003 (10) | 0.0067 (5) | −0.0005 (11) |
O4 | 0.0143 (6) | 0.0128 (6) | 0.0131 (7) | 0.0003 (10) | 0.0067 (5) | −0.0005 (11) |
O5 | 0.0143 (6) | 0.0128 (6) | 0.0131 (7) | 0.0003 (10) | 0.0067 (5) | −0.0005 (11) |
O6 | 0.0143 (6) | 0.0128 (6) | 0.0131 (7) | 0.0003 (10) | 0.0067 (5) | −0.0005 (11) |
O7 | 0.0143 (6) | 0.0128 (6) | 0.0131 (7) | 0.0003 (10) | 0.0067 (5) | −0.0005 (11) |
O8 | 0.0143 (6) | 0.0128 (6) | 0.0131 (7) | 0.0003 (10) | 0.0067 (5) | −0.0005 (11) |
O9 | 0.0143 (6) | 0.0128 (6) | 0.0131 (7) | 0.0003 (10) | 0.0067 (5) | −0.0005 (11) |
O10 | 0.0143 (6) | 0.0128 (6) | 0.0131 (7) | 0.0003 (10) | 0.0067 (5) | −0.0005 (11) |
O11 | 0.0143 (6) | 0.0128 (6) | 0.0131 (7) | 0.0003 (10) | 0.0067 (5) | −0.0005 (11) |
O12 | 0.0143 (6) | 0.0128 (6) | 0.0131 (7) | 0.0003 (10) | 0.0067 (5) | −0.0005 (11) |
P1 | 0.0065 (6) | 0.0064 (6) | 0.0056 (7) | 0.0032 (13) | 0.0025 (5) | −0.0022 (15) |
P2 | 0.0073 (6) | 0.0071 (6) | 0.0056 (7) | 0.0036 (13) | 0.0031 (5) | 0.0025 (15) |
P3 | 0.0072 (6) | 0.0070 (7) | 0.0068 (7) | 0.0045 (13) | 0.0038 (6) | −0.0020 (15) |
Cl1A | 0.0173 (8) | 0.057 (2) | 0.0176 (11) | 0.000 (5) | 0.0100 (8) | −0.003 (6) |
Cl1B | 0.0173 (8) | 0.057 (2) | 0.0176 (11) | 0.000 (5) | 0.0100 (8) | −0.003 (6) |
Ca1—O3 | 2.293 (3) | Ca5—Cl1Bx | 3.237 (9) |
Ca1—O4i | 2.309 (6) | Ca5—Cl1Avii | 3.242 (9) |
Ca1—O12i | 2.357 (5) | Ca5—P1vi | 3.3890 (16) |
Ca1—O1 | 2.478 (5) | O1—P1 | 1.520 (5) |
Ca1—O10ii | 2.612 (5) | O1—Ca5iv | 2.357 (6) |
Ca1—Cl1Bi | 2.793 (7) | O2—P1 | 1.545 (3) |
Ca1—Cl1Ai | 2.829 (10) | O2—Ca5ix | 2.296 (4) |
Ca1—O9i | 2.973 (4) | O2—Ca3ii | 2.428 (6) |
Ca1—P1 | 3.1159 (17) | O3—P2 | 1.550 (3) |
Ca1—Cl1Aiii | 3.227 (9) | O3—Ca3ii | 2.436 (6) |
Ca1—Cl1Biv | 3.257 (7) | O4—P2 | 1.550 (5) |
Ca1—P2 | 3.3895 (14) | O4—Ca1i | 2.309 (6) |
Ca2—O7 | 2.387 (6) | O4—Ca4ii | 2.596 (5) |
Ca2—O8 | 2.395 (6) | O5—P3 | 1.545 (4) |
Ca2—O9 | 2.410 (6) | O5—Ca4ii | 2.297 (3) |
Ca2—O5 | 2.427 (6) | O5—Ca3ii | 2.462 (6) |
Ca2—O3 | 2.451 (6) | O6—P3 | 1.557 (6) |
Ca2—O2 | 2.466 (6) | O6—Ca4ix | 2.299 (6) |
Ca2—O4 | 2.705 (5) | O6—Ca5ix | 2.570 (5) |
Ca2—O6 | 2.771 (6) | O7—P2i | 1.538 (4) |
Ca2—O1 | 2.860 (5) | O7—Ca5iv | 2.964 (3) |
Ca2—P2 | 3.213 (3) | O8—P1xi | 1.534 (4) |
Ca2—P3 | 3.216 (3) | O8—Ca4ix | 2.960 (3) |
Ca2—P1 | 3.217 (3) | O9—P3vi | 1.540 (3) |
Ca3—O9 | 2.394 (6) | O9—Ca1i | 2.973 (4) |
Ca3—O7 | 2.421 (6) | O10—P1v | 1.541 (5) |
Ca3—O8 | 2.421 (6) | O10—Ca5iv | 2.308 (6) |
Ca3—O2v | 2.428 (6) | O10—Ca1v | 2.612 (5) |
Ca3—O3v | 2.436 (6) | O11—P3v | 1.504 (6) |
Ca3—O5v | 2.462 (6) | O11—Ca4ix | 2.360 (6) |
Ca3—O10 | 2.738 (5) | O11—Ca5vi | 2.520 (5) |
Ca3—O11 | 2.828 (6) | O12—P2v | 1.521 (5) |
Ca3—O12 | 2.893 (5) | O12—Ca1i | 2.357 (5) |
Ca3—P3v | 3.215 (3) | P1—O8xii | 1.534 (4) |
Ca3—P1v | 3.223 (2) | P1—O10ii | 1.541 (5) |
Ca3—P2v | 3.224 (3) | P1—Ca3ii | 3.223 (2) |
Ca4—O5v | 2.297 (4) | P1—Ca5ix | 3.3890 (16) |
Ca4—O6vi | 2.299 (6) | P2—O12ii | 1.521 (5) |
Ca4—O11vi | 2.360 (6) | P2—O7i | 1.538 (4) |
Ca4—O12 | 2.489 (5) | P2—Ca4ii | 3.1164 (14) |
Ca4—O4v | 2.596 (5) | P2—Ca3ii | 3.224 (3) |
Ca4—Cl1Bvii | 2.794 (9) | P3—O11ii | 1.504 (6) |
Ca4—Cl1Avii | 2.835 (12) | P3—O9ix | 1.540 (3) |
Ca4—O8vi | 2.960 (3) | P3—Ca5ix | 3.1152 (15) |
Ca4—P2v | 3.1164 (14) | P3—Ca3ii | 3.215 (3) |
Ca4—Cl1A | 3.209 (11) | P3—Ca4ii | 3.3915 (16) |
Ca4—Cl1Bv | 3.273 (8) | Cl1A—Cl1Avii | 0.721 (10) |
Ca4—P3v | 3.3915 (16) | Cl1A—Ca1i | 2.829 (9) |
Ca5—O2vi | 2.296 (4) | Cl1A—Ca4vii | 2.835 (12) |
Ca5—O10viii | 2.308 (6) | Cl1A—Ca1xiii | 3.227 (9) |
Ca5—O1viii | 2.357 (6) | Cl1A—Ca5vii | 3.242 (9) |
Ca5—O11ix | 2.520 (5) | Cl1B—Cl1Bx | 0.813 (10) |
Ca5—O6vi | 2.570 (5) | Cl1B—Ca1i | 2.793 (7) |
Ca5—Cl1A | 2.808 (10) | Cl1B—Ca4vii | 2.794 (9) |
Ca5—Cl1B | 2.821 (9) | Cl1B—Ca5x | 3.237 (9) |
Ca5—O7viii | 2.964 (3) | Cl1B—Ca1viii | 3.257 (7) |
Ca5—P3vi | 3.1152 (15) | Cl1B—Ca4ii | 3.273 (8) |
O3—Ca1—O4i | 86.7 (2) | O10viii—Ca5—Cl1A | 77.4 (2) |
O3—Ca1—O12i | 88.1 (2) | O1viii—Ca5—Cl1A | 126.9 (2) |
O4i—Ca1—O12i | 133.89 (14) | O11ix—Ca5—Cl1A | 95.8 (2) |
O3—Ca1—O1 | 76.45 (16) | O6vi—Ca5—Cl1A | 69.7 (3) |
O4i—Ca1—O1 | 85.09 (19) | O2vi—Ca5—Cl1B | 142.9 (2) |
O12i—Ca1—O1 | 137.53 (19) | O10viii—Ca5—Cl1B | 129.0 (2) |
O3—Ca1—O10ii | 73.93 (16) | O1viii—Ca5—Cl1B | 74.72 (17) |
O4i—Ca1—O10ii | 141.19 (19) | O11ix—Ca5—Cl1B | 70.1 (2) |
O12i—Ca1—O10ii | 79.74 (18) | O6vi—Ca5—Cl1B | 96.7 (2) |
O1—Ca1—O10ii | 58.08 (11) | Cl1A—Ca5—Cl1B | 55.40 (11) |
O3—Ca1—Cl1Bi | 143.2 (3) | O2vi—Ca5—O7viii | 104.84 (11) |
O4i—Ca1—Cl1Bi | 78.74 (17) | O10viii—Ca5—O7viii | 68.48 (19) |
O12i—Ca1—Cl1Bi | 125.97 (18) | O1viii—Ca5—O7viii | 69.06 (18) |
O1—Ca1—Cl1Bi | 68.8 (2) | O11ix—Ca5—O7viii | 150.94 (19) |
O10ii—Ca1—Cl1Bi | 96.9 (2) | O6vi—Ca5—O7viii | 150.78 (19) |
O3—Ca1—Cl1Ai | 142.5 (3) | Cl1A—Ca5—O7viii | 99.9 (2) |
O4i—Ca1—Cl1Ai | 129.6 (2) | Cl1B—Ca5—O7viii | 99.3 (2) |
O12i—Ca1—Cl1Ai | 73.18 (19) | O2vi—Ca5—P3vi | 70.21 (8) |
O1—Ca1—Cl1Ai | 95.6 (3) | O10viii—Ca5—P3vi | 111.16 (15) |
O10ii—Ca1—Cl1Ai | 71.0 (3) | O1viii—Ca5—P3vi | 109.59 (15) |
Cl1Bi—Ca1—Cl1Ai | 55.47 (10) | O11ix—Ca5—P3vi | 28.53 (13) |
O3—Ca1—O9i | 104.83 (11) | O6vi—Ca5—P3vi | 29.86 (12) |
O4i—Ca1—O9i | 67.03 (19) | Cl1A—Ca5—P3vi | 84.7 (2) |
O12i—Ca1—O9i | 70.23 (19) | Cl1B—Ca5—P3vi | 84.81 (18) |
O1—Ca1—O9i | 151.81 (19) | O7viii—Ca5—P3vi | 175.01 (8) |
O10ii—Ca1—O9i | 149.97 (19) | O2vi—Ca5—Cl1Bx | 132.8 (2) |
Cl1Bi—Ca1—O9i | 100.2 (2) | O10viii—Ca5—Cl1Bx | 140.7 (2) |
Cl1Ai—Ca1—O9i | 99.0 (3) | O1viii—Ca5—Cl1Bx | 62.33 (16) |
O3—Ca1—P1 | 70.24 (10) | O11ix—Ca5—Cl1Bx | 65.4 (2) |
O4i—Ca1—P1 | 112.27 (16) | O6vi—Ca5—Cl1Bx | 102.98 (18) |
O12i—Ca1—P1 | 108.79 (15) | Cl1A—Ca5—Cl1Bx | 68.7 (3) |
O1—Ca1—P1 | 28.75 (12) | Cl1B—Ca5—Cl1Bx | 13.3 (2) |
O10ii—Ca1—P1 | 29.58 (12) | O7viii—Ca5—Cl1Bx | 97.94 (18) |
Cl1Bi—Ca1—P1 | 84.3 (2) | P3vi—Ca5—Cl1Bx | 85.37 (16) |
Cl1Ai—Ca1—P1 | 85.2 (3) | O2vi—Ca5—Cl1Avii | 134.9 (3) |
O9i—Ca1—P1 | 175.06 (7) | O10viii—Ca5—Cl1Avii | 67.1 (2) |
O3—Ca1—Cl1Aiii | 133.4 (2) | O1viii—Ca5—Cl1Avii | 136.6 (2) |
O4i—Ca1—Cl1Aiii | 139.9 (2) | O11ix—Ca5—Cl1Avii | 101.3 (2) |
O12i—Ca1—Cl1Aiii | 62.70 (19) | O6vi—Ca5—Cl1Avii | 66.0 (2) |
O1—Ca1—Cl1Aiii | 100.4 (2) | Cl1A—Ca5—Cl1Avii | 10.9 (3) |
O10ii—Ca1—Cl1Aiii | 66.0 (2) | Cl1B—Ca5—Cl1Avii | 66.3 (3) |
Cl1Bi—Ca1—Cl1Aiii | 66.9 (2) | O7viii—Ca5—Cl1Avii | 98.6 (2) |
Cl1Ai—Ca1—Cl1Aiii | 11.4 (3) | P3vi—Ca5—Cl1Avii | 85.7 (2) |
O9i—Ca1—Cl1Aiii | 98.5 (2) | Cl1Bx—Ca5—Cl1Avii | 79.60 (10) |
P1—Ca1—Cl1Aiii | 85.0 (2) | O2vi—Ca5—P1vi | 22.59 (8) |
O3—Ca1—Cl1Biv | 134.3 (2) | O10viii—Ca5—P1vi | 76.98 (14) |
O4i—Ca1—Cl1Biv | 66.68 (18) | O1viii—Ca5—P1vi | 80.78 (13) |
O12i—Ca1—Cl1Biv | 137.19 (18) | O11ix—Ca5—P1vi | 95.42 (13) |
O1—Ca1—Cl1Biv | 65.3 (2) | O6vi—Ca5—P1vi | 94.38 (13) |
O10ii—Ca1—Cl1Biv | 103.7 (2) | Cl1A—Ca5—P1vi | 151.36 (19) |
Cl1Bi—Ca1—Cl1Biv | 12.7 (2) | Cl1B—Ca5—P1vi | 152.91 (15) |
Cl1Ai—Ca1—Cl1Biv | 68.1 (2) | O7viii—Ca5—P1vi | 82.27 (7) |
O9i—Ca1—Cl1Biv | 98.1 (2) | P3vi—Ca5—P1vi | 92.79 (4) |
P1—Ca1—Cl1Biv | 85.82 (18) | Cl1Bx—Ca5—P1vi | 139.70 (14) |
Cl1Aiii—Ca1—Cl1Biv | 79.53 (8) | Cl1Avii—Ca5—P1vi | 140.51 (18) |
O3—Ca1—P2 | 22.68 (9) | P1—O1—Ca5iv | 137.2 (3) |
O4i—Ca1—P2 | 77.04 (12) | P1—O1—Ca1 | 99.6 (2) |
O12i—Ca1—P2 | 80.88 (12) | Ca5iv—O1—Ca1 | 120.2 (2) |
O1—Ca1—P2 | 96.10 (11) | P1—O1—Ca2 | 89.1 (2) |
O10ii—Ca1—P2 | 93.84 (11) | Ca5iv—O1—Ca2 | 100.50 (17) |
Cl1Bi—Ca1—P2 | 152.47 (16) | Ca1—O1—Ca2 | 96.39 (17) |
Cl1Ai—Ca1—P2 | 151.75 (16) | P1—O2—Ca5ix | 122.60 (19) |
O9i—Ca1—P2 | 82.16 (7) | P1—O2—Ca3ii | 106.3 (3) |
P1—Ca1—P2 | 92.92 (4) | Ca5ix—O2—Ca3ii | 115.4 (2) |
Cl1Aiii—Ca1—P2 | 140.34 (16) | P1—O2—Ca2 | 104.3 (3) |
Cl1Biv—Ca1—P2 | 139.93 (15) | Ca5ix—O2—Ca2 | 113.8 (2) |
O7—Ca2—O8 | 77.86 (17) | Ca3ii—O2—Ca2 | 88.97 (12) |
O7—Ca2—O9 | 77.46 (16) | P2—O3—Ca1 | 122.5 (2) |
O8—Ca2—O9 | 77.24 (17) | P2—O3—Ca3ii | 105.8 (3) |
O7—Ca2—O5 | 150.11 (15) | Ca1—O3—Ca3ii | 115.0 (2) |
O8—Ca2—O5 | 125.98 (15) | P2—O3—Ca2 | 104.6 (3) |
O9—Ca2—O5 | 89.83 (19) | Ca1—O3—Ca2 | 114.3 (2) |
O7—Ca2—O3 | 89.53 (19) | Ca3ii—O3—Ca2 | 89.13 (12) |
O8—Ca2—O3 | 150.11 (13) | P2—O4—Ca1i | 138.3 (3) |
O9—Ca2—O3 | 126.70 (16) | P2—O4—Ca4ii | 94.1 (2) |
O5—Ca2—O3 | 76.46 (16) | Ca1i—O4—Ca4ii | 117.80 (19) |
O7—Ca2—O2 | 126.13 (15) | P2—O4—Ca2 | 94.1 (2) |
O8—Ca2—O2 | 89.91 (19) | Ca1i—O4—Ca2 | 106.43 (18) |
O9—Ca2—O2 | 150.47 (14) | Ca4ii—O4—Ca2 | 97.67 (18) |
O5—Ca2—O2 | 76.27 (16) | P3—O5—Ca4ii | 122.73 (17) |
O3—Ca2—O2 | 75.72 (17) | P3—O5—Ca2 | 106.0 (3) |
O7—Ca2—O4 | 81.00 (15) | Ca4ii—O5—Ca2 | 115.3 (2) |
O8—Ca2—O4 | 144.64 (18) | P3—O5—Ca3ii | 104.3 (3) |
O9—Ca2—O4 | 70.68 (16) | Ca4ii—O5—Ca3ii | 113.9 (2) |
O5—Ca2—O4 | 69.24 (14) | Ca2—O5—Ca3ii | 89.08 (11) |
O3—Ca2—O4 | 56.21 (14) | P3—O6—Ca4ix | 139.9 (3) |
O2—Ca2—O4 | 125.44 (18) | P3—O6—Ca5ix | 94.8 (2) |
O7—Ca2—O6 | 144.90 (18) | Ca4ix—O6—Ca5ix | 118.8 (2) |
O8—Ca2—O6 | 70.22 (16) | P3—O6—Ca2 | 91.6 (3) |
O9—Ca2—O6 | 81.56 (14) | Ca4ix—O6—Ca2 | 104.42 (19) |
O5—Ca2—O6 | 55.98 (15) | Ca5ix—O6—Ca2 | 96.60 (17) |
O3—Ca2—O6 | 125.53 (18) | P2i—O7—Ca2 | 134.5 (4) |
O2—Ca2—O6 | 69.03 (14) | P2i—O7—Ca3 | 132.0 (4) |
O4—Ca2—O6 | 117.90 (16) | Ca2—O7—Ca3 | 87.82 (12) |
O7—Ca2—O1 | 70.64 (15) | P2i—O7—Ca5iv | 98.81 (14) |
O8—Ca2—O1 | 83.07 (14) | Ca2—O7—Ca5iv | 96.95 (15) |
O9—Ca2—O1 | 145.34 (18) | Ca3—O7—Ca5iv | 96.05 (15) |
O5—Ca2—O1 | 124.73 (17) | P1xi—O8—Ca2 | 134.6 (4) |
O3—Ca2—O1 | 67.14 (14) | P1xi—O8—Ca3 | 132.1 (4) |
O2—Ca2—O1 | 55.78 (14) | Ca2—O8—Ca3 | 87.62 (12) |
O4—Ca2—O1 | 115.95 (17) | P1xi—O8—Ca4ix | 98.87 (16) |
O6—Ca2—O1 | 118.07 (17) | Ca2—O8—Ca4ix | 96.65 (15) |
O7—Ca2—P2 | 88.17 (13) | Ca3—O8—Ca4ix | 96.33 (15) |
O8—Ca2—P2 | 166.01 (14) | P3vi—O9—Ca3 | 134.3 (4) |
O9—Ca2—P2 | 99.42 (13) | P3vi—O9—Ca2 | 132.5 (4) |
O5—Ca2—P2 | 67.11 (11) | Ca3—O9—Ca2 | 87.91 (11) |
O3—Ca2—P2 | 27.84 (9) | P3vi—O9—Ca1i | 98.47 (16) |
O2—Ca2—P2 | 98.88 (14) | Ca3—O9—Ca1i | 96.55 (15) |
O4—Ca2—P2 | 28.77 (11) | Ca2—O9—Ca1i | 96.19 (16) |
O6—Ca2—P2 | 123.09 (13) | P1v—O10—Ca5iv | 140.8 (3) |
O1—Ca2—P2 | 92.86 (12) | P1v—O10—Ca1v | 93.6 (2) |
O7—Ca2—P3 | 166.47 (13) | Ca5iv—O10—Ca1v | 117.4 (2) |
O8—Ca2—P3 | 99.12 (12) | P1v—O10—Ca3 | 93.5 (2) |
O9—Ca2—P3 | 89.01 (13) | Ca5iv—O10—Ca3 | 105.27 (18) |
O5—Ca2—P3 | 27.52 (10) | Ca1v—O10—Ca3 | 96.43 (17) |
O3—Ca2—P3 | 98.92 (14) | P3v—O11—Ca4ix | 138.8 (3) |
O2—Ca2—P3 | 66.64 (10) | P3v—O11—Ca5vi | 98.3 (2) |
O4—Ca2—P3 | 94.87 (12) | Ca4ix—O11—Ca5vi | 118.9 (2) |
O6—Ca2—P3 | 28.94 (11) | P3v—O11—Ca3 | 90.5 (3) |
O1—Ca2—P3 | 122.40 (12) | Ca4ix—O11—Ca3 | 101.40 (19) |
P2—Ca2—P3 | 94.36 (7) | Ca5vi—O11—Ca3 | 96.46 (17) |
O7—Ca2—P1 | 98.83 (11) | P2v—O12—Ca1i | 138.8 (3) |
O8—Ca2—P1 | 88.27 (13) | P2v—O12—Ca4 | 99.1 (2) |
O9—Ca2—P1 | 165.48 (15) | Ca1i—O12—Ca4 | 120.0 (2) |
O5—Ca2—P1 | 99.57 (14) | P2v—O12—Ca3 | 88.1 (2) |
O3—Ca2—P1 | 66.78 (10) | Ca1i—O12—Ca3 | 99.57 (16) |
O2—Ca2—P1 | 27.75 (9) | Ca4—O12—Ca3 | 95.39 (17) |
O4—Ca2—P1 | 122.99 (13) | O1—P1—O8xii | 113.0 (3) |
O6—Ca2—P1 | 94.48 (12) | O1—P1—O10ii | 107.8 (2) |
O1—Ca2—P1 | 28.20 (11) | O8xii—P1—O10ii | 110.9 (3) |
P2—Ca2—P1 | 94.45 (7) | O1—P1—O2 | 110.3 (3) |
P3—Ca2—P1 | 94.24 (7) | O8xii—P1—O2 | 111.3 (2) |
O9—Ca3—O7 | 77.11 (16) | O10ii—P1—O2 | 103.0 (3) |
O9—Ca3—O8 | 77.03 (17) | O1—P1—Ca1 | 51.7 (2) |
O7—Ca3—O8 | 76.70 (16) | O8xii—P1—Ca1 | 136.29 (14) |
O9—Ca3—O2v | 149.91 (14) | O10ii—P1—Ca1 | 56.8 (2) |
O7—Ca3—O2v | 126.33 (15) | O2—P1—Ca1 | 112.33 (14) |
O8—Ca3—O2v | 89.63 (19) | O1—P1—Ca2 | 62.74 (18) |
O9—Ca3—O3v | 126.37 (16) | O8xii—P1—Ca2 | 136.6 (2) |
O7—Ca3—O3v | 90.33 (18) | O10ii—P1—Ca2 | 111.1 (2) |
O8—Ca3—O3v | 150.40 (13) | O2—P1—Ca2 | 48.0 (2) |
O2v—Ca3—O3v | 76.67 (17) | Ca1—P1—Ca2 | 78.03 (5) |
O9—Ca3—O5v | 90.01 (19) | O1—P1—Ca3ii | 111.7 (2) |
O7—Ca3—O5v | 150.59 (15) | O8xii—P1—Ca3ii | 135.0 (3) |
O8—Ca3—O5v | 126.47 (15) | O10ii—P1—Ca3ii | 58.02 (18) |
O2v—Ca3—O5v | 76.31 (16) | O2—P1—Ca3ii | 46.3 (2) |
O3v—Ca3—O5v | 76.07 (16) | Ca1—P1—Ca3ii | 78.01 (5) |
O9—Ca3—O10 | 144.81 (19) | Ca2—P1—Ca3ii | 64.36 (3) |
O7—Ca3—O10 | 71.23 (16) | O1—P1—Ca5ix | 125.3 (2) |
O8—Ca3—O10 | 81.07 (15) | O8xii—P1—Ca5ix | 76.57 (13) |
O2v—Ca3—O10 | 55.34 (14) | O10ii—P1—Ca5ix | 118.6 (2) |
O3v—Ca3—O10 | 69.52 (14) | Ca1—P1—Ca5ix | 147.13 (4) |
O5v—Ca3—O10 | 125.18 (17) | Ca2—P1—Ca5ix | 74.28 (5) |
O9—Ca3—O11 | 82.47 (14) | Ca3ii—P1—Ca5ix | 74.27 (5) |
O7—Ca3—O11 | 145.16 (18) | O1—P1—Ca4iii | 78.51 (18) |
O8—Ca3—O11 | 71.36 (16) | O8xii—P1—Ca4iii | 55.76 (13) |
O2v—Ca3—O11 | 67.66 (14) | O10ii—P1—Ca4iii | 82.52 (18) |
O3v—Ca3—O11 | 124.45 (18) | O2—P1—Ca4iii | 167.04 (15) |
O5v—Ca3—O11 | 55.42 (15) | Ca1—P1—Ca4iii | 80.54 (4) |
O10—Ca3—O11 | 115.99 (17) | Ca2—P1—Ca4iii | 141.12 (9) |
O9—Ca3—O12 | 71.28 (15) | Ca3ii—P1—Ca4iii | 140.53 (9) |
O7—Ca3—O12 | 83.36 (14) | Ca5ix—P1—Ca4iii | 132.33 (5) |
O8—Ca3—O12 | 145.57 (17) | O12ii—P2—O7i | 111.5 (3) |
O2v—Ca3—O12 | 124.71 (18) | O12ii—P2—O4 | 107.64 (19) |
O3v—Ca3—O12 | 55.44 (14) | O7i—P2—O4 | 112.5 (3) |
O5v—Ca3—O12 | 67.41 (14) | O12ii—P2—O3 | 109.7 (3) |
O10—Ca3—O12 | 118.65 (17) | O7i—P2—O3 | 111.38 (18) |
O11—Ca3—O12 | 116.33 (16) | O4—P2—O3 | 103.8 (3) |
O9—Ca3—P3v | 88.39 (13) | O12ii—P2—Ca4ii | 52.06 (19) |
O7—Ca3—P3v | 165.46 (13) | O7i—P2—Ca4ii | 136.29 (13) |
O8—Ca3—P3v | 99.24 (12) | O4—P2—Ca4ii | 56.19 (18) |
O2v—Ca3—P3v | 67.01 (10) | O3—P2—Ca4ii | 112.33 (14) |
O3v—Ca3—P3v | 99.27 (14) | O12ii—P2—Ca2 | 113.0 (2) |
O5v—Ca3—P3v | 27.76 (10) | O7i—P2—Ca2 | 135.3 (2) |
O10—Ca3—P3v | 122.35 (13) | O4—P2—Ca2 | 57.12 (19) |
O11—Ca3—P3v | 27.89 (11) | O3—P2—Ca2 | 47.6 (2) |
O12—Ca3—P3v | 93.07 (11) | Ca4ii—P2—Ca2 | 78.18 (5) |
O9—Ca3—P1v | 166.01 (15) | O12ii—P2—Ca3ii | 63.74 (19) |
O7—Ca3—P1v | 99.69 (11) | O7i—P2—Ca3ii | 136.2 (2) |
O8—Ca3—P1v | 88.98 (13) | O4—P2—Ca3ii | 109.9 (2) |
O2v—Ca3—P1v | 27.41 (9) | O3—P2—Ca3ii | 46.6 (2) |
O3v—Ca3—P1v | 66.81 (10) | Ca4ii—P2—Ca3ii | 77.98 (5) |
O5v—Ca3—P1v | 98.64 (14) | Ca2—P2—Ca3ii | 64.38 (4) |
O10—Ca3—P1v | 28.51 (11) | O12ii—P2—Ca1 | 125.4 (2) |
O11—Ca3—P1v | 93.36 (12) | O7i—P2—Ca1 | 76.60 (13) |
O12—Ca3—P1v | 122.22 (12) | O4—P2—Ca1 | 118.7 (2) |
P3v—Ca3—P1v | 94.14 (7) | Ca4ii—P2—Ca1 | 147.11 (5) |
O9—Ca3—P2v | 99.42 (13) | Ca2—P2—Ca1 | 74.24 (5) |
O7—Ca3—P2v | 89.29 (13) | Ca3ii—P2—Ca1 | 74.18 (5) |
O8—Ca3—P2v | 165.98 (14) | O12ii—P2—Ca5x | 77.01 (19) |
O2v—Ca3—P2v | 99.41 (14) | O7i—P2—Ca5x | 55.78 (12) |
O3v—Ca3—P2v | 27.57 (9) | O4—P2—Ca5x | 83.92 (19) |
O5v—Ca3—P2v | 66.59 (11) | O3—P2—Ca5x | 167.12 (14) |
O10—Ca3—P2v | 95.21 (12) | Ca4ii—P2—Ca5x | 80.51 (4) |
O11—Ca3—P2v | 121.99 (13) | Ca2—P2—Ca5x | 141.04 (8) |
O12—Ca3—P2v | 28.14 (10) | Ca3ii—P2—Ca5x | 140.63 (8) |
P3v—Ca3—P2v | 94.18 (7) | Ca1—P2—Ca5x | 132.38 (5) |
P1v—Ca3—P2v | 94.13 (7) | O11ii—P3—O9ix | 112.7 (4) |
O5v—Ca4—O6vi | 87.6 (2) | O11ii—P3—O5 | 108.9 (3) |
O5v—Ca4—O11vi | 87.0 (2) | O9ix—P3—O5 | 110.91 (19) |
O6vi—Ca4—O11vi | 134.08 (13) | O11ii—P3—O6 | 107.8 (2) |
O5v—Ca4—O12 | 77.31 (16) | O9ix—P3—O6 | 111.2 (4) |
O6vi—Ca4—O12 | 84.10 (18) | O5—P3—O6 | 104.9 (3) |
O11vi—Ca4—O12 | 138.31 (18) | O11ii—P3—Ca5ix | 53.2 (2) |
O5v—Ca4—O4v | 73.13 (16) | O9ix—P3—Ca5ix | 136.51 (15) |
O6vi—Ca4—O4v | 140.32 (18) | O5—P3—Ca5ix | 112.55 (13) |
O11vi—Ca4—O4v | 80.27 (18) | O6—P3—Ca5ix | 55.3 (2) |
O12—Ca4—O4v | 58.32 (11) | O11ii—P3—Ca3ii | 61.6 (2) |
O5v—Ca4—Cl1Bvii | 142.7 (2) | O9ix—P3—Ca3ii | 136.1 (3) |
O6vi—Ca4—Cl1Bvii | 128.18 (19) | O5—P3—Ca3ii | 47.9 (2) |
O11vi—Ca4—Cl1Bvii | 75.3 (2) | O6—P3—Ca3ii | 111.6 (2) |
O12—Ca4—Cl1Bvii | 94.3 (2) | Ca5ix—P3—Ca3ii | 78.22 (5) |
O4v—Ca4—Cl1Bvii | 71.69 (19) | O11ii—P3—Ca2 | 111.8 (2) |
O5v—Ca4—Cl1Avii | 143.2 (3) | O9ix—P3—Ca2 | 134.9 (3) |
O6vi—Ca4—Cl1Avii | 76.7 (2) | O5—P3—Ca2 | 46.5 (2) |
O11vi—Ca4—Cl1Avii | 127.6 (2) | O6—P3—Ca2 | 59.5 (2) |
O12—Ca4—Cl1Avii | 68.2 (2) | Ca5ix—P3—Ca2 | 78.13 (5) |
O4v—Ca4—Cl1Avii | 98.2 (2) | Ca3ii—P3—Ca2 | 64.45 (3) |
Cl1Bvii—Ca4—Cl1Avii | 55.40 (10) | O11ii—P3—Ca4ii | 123.5 (2) |
O5v—Ca4—O8vi | 104.90 (11) | O9ix—P3—Ca4ii | 76.21 (14) |
O6vi—Ca4—O8vi | 67.88 (19) | O6—P3—Ca4ii | 120.6 (2) |
O11vi—Ca4—O8vi | 69.68 (18) | Ca5ix—P3—Ca4ii | 147.28 (5) |
O12—Ca4—O8vi | 151.6 (2) | Ca3ii—P3—Ca4ii | 74.25 (5) |
O4v—Ca4—O8vi | 149.9 (2) | Ca2—P3—Ca4ii | 74.27 (5) |
Cl1Bvii—Ca4—O8vi | 99.4 (2) | O11ii—P3—Ca1xiv | 79.4 (2) |
Cl1Avii—Ca4—O8vi | 99.7 (2) | O9ix—P3—Ca1xiv | 56.07 (14) |
O5v—Ca4—P2v | 70.24 (9) | O5—P3—Ca1xiv | 166.95 (13) |
O6vi—Ca4—P2v | 111.27 (15) | O6—P3—Ca1xiv | 81.2 (2) |
O11vi—Ca4—P2v | 109.50 (15) | Ca5ix—P3—Ca1xiv | 80.45 (4) |
O12—Ca4—P2v | 28.82 (12) | Ca3ii—P3—Ca1xiv | 140.96 (9) |
O4v—Ca4—P2v | 29.75 (12) | Ca2—P3—Ca1xiv | 140.71 (9) |
Cl1Bvii—Ca4—P2v | 84.92 (18) | Ca4ii—P3—Ca1xiv | 132.27 (4) |
Cl1Avii—Ca4—P2v | 84.6 (2) | Cl1Avii—Cl1A—Ca5 | 121 (2) |
O8vi—Ca4—P2v | 175.14 (8) | Cl1Avii—Cl1A—Ca1i | 117.6 (17) |
O5v—Ca4—Cl1A | 134.8 (2) | Ca5—Cl1A—Ca1i | 99.8 (3) |
O6vi—Ca4—Cl1A | 65.6 (2) | Cl1Avii—Cl1A—Ca4vii | 115 (2) |
O11vi—Ca4—Cl1A | 137.9 (2) | Ca5—Cl1A—Ca4vii | 99.7 (2) |
O12—Ca4—Cl1A | 64.8 (2) | Ca1i—Cl1A—Ca4vii | 99.2 (3) |
O4v—Ca4—Cl1A | 104.2 (2) | Cl1Avii—Cl1A—Ca4 | 53.1 (18) |
Cl1Bvii—Ca4—Cl1A | 67.1 (3) | Ca5—Cl1A—Ca4 | 88.1 (3) |
Cl1Avii—Ca4—Cl1A | 11.7 (3) | Ca1i—Cl1A—Ca4 | 87.9 (3) |
O8vi—Ca4—Cl1A | 97.9 (2) | Ca4vii—Cl1A—Ca4 | 168.3 (3) |
P2v—Ca4—Cl1A | 85.8 (2) | Cl1Avii—Cl1A—Ca1xiii | 51.0 (15) |
O5v—Ca4—Cl1Bv | 132.8 (2) | Ca5—Cl1A—Ca1xiii | 88.1 (3) |
O6vi—Ca4—Cl1Bv | 139.48 (19) | Ca1i—Cl1A—Ca1xiii | 168.6 (3) |
O11vi—Ca4—Cl1Bv | 63.8 (2) | Ca4vii—Cl1A—Ca1xiii | 87.4 (3) |
O12—Ca4—Cl1Bv | 99.8 (2) | Ca4—Cl1A—Ca1xiii | 84.2 (2) |
O4v—Ca4—Cl1Bv | 66.29 (18) | Cl1Avii—Cl1A—Ca5vii | 47.7 (17) |
Cl1Bvii—Ca4—Cl1Bv | 12.5 (3) | Ca5—Cl1A—Ca5vii | 169.1 (3) |
Cl1Avii—Ca4—Cl1Bv | 67.9 (3) | Ca1i—Cl1A—Ca5vii | 87.4 (3) |
O8vi—Ca4—Cl1Bv | 98.73 (19) | Ca4vii—Cl1A—Ca5vii | 87.0 (3) |
P2v—Ca4—Cl1Bv | 84.95 (16) | Ca4—Cl1A—Ca5vii | 83.95 (17) |
Cl1A—Ca4—Cl1Bv | 79.56 (9) | Ca1xiii—Cl1A—Ca5vii | 83.62 (18) |
O5v—Ca4—P3v | 22.54 (8) | Cl1Bx—Cl1B—Ca1i | 118.2 (12) |
O6vi—Ca4—P3v | 78.29 (16) | Cl1Bx—Cl1B—Ca4vii | 119.6 (15) |
O11vi—Ca4—P3v | 79.55 (15) | Ca1i—Cl1B—Ca4vii | 101.1 (2) |
O12—Ca4—P3v | 96.80 (12) | Cl1Bx—Cl1B—Ca5 | 114.0 (14) |
O4v—Ca4—P3v | 92.92 (12) | Ca1i—Cl1B—Ca5 | 100.4 (3) |
Cl1Bvii—Ca4—P3v | 152.30 (16) | Ca4vii—Cl1B—Ca5 | 100.4 (2) |
Cl1Avii—Ca4—P3v | 151.97 (17) | Cl1Bx—Cl1B—Ca5x | 52.8 (13) |
O8vi—Ca4—P3v | 82.37 (7) | Ca1i—Cl1B—Ca5x | 87.8 (2) |
P2v—Ca4—P3v | 92.77 (4) | Ca4vii—Cl1B—Ca5x | 88.1 (3) |
Cl1A—Ca4—P3v | 140.37 (17) | Ca5—Cl1B—Ca5x | 166.7 (2) |
Cl1Bv—Ca4—P3v | 139.85 (16) | Cl1Bx—Cl1B—Ca1viii | 49.1 (10) |
O2vi—Ca5—O10viii | 86.5 (2) | Ca1i—Cl1B—Ca1viii | 167.3 (2) |
O2vi—Ca5—O1viii | 88.0 (2) | Ca4vii—Cl1B—Ca1viii | 87.6 (2) |
O10viii—Ca5—O1viii | 134.06 (12) | Ca5—Cl1B—Ca1viii | 86.9 (2) |
O2vi—Ca5—O11ix | 75.23 (17) | Ca5x—Cl1B—Ca1viii | 83.22 (17) |
O10viii—Ca5—O11ix | 139.43 (19) | Cl1Bx—Cl1B—Ca4ii | 47.9 (13) |
O1viii—Ca5—O11ix | 81.95 (18) | Ca1i—Cl1B—Ca4ii | 87.3 (2) |
O2vi—Ca5—O6vi | 75.23 (18) | Ca4vii—Cl1B—Ca4ii | 167.5 (3) |
O10viii—Ca5—O6vi | 82.45 (18) | Ca5—Cl1B—Ca4ii | 86.9 (3) |
O1viii—Ca5—O6vi | 139.30 (19) | Ca5x—Cl1B—Ca4ii | 83.03 (15) |
O11ix—Ca5—O6vi | 58.14 (11) | Ca1viii—Cl1B—Ca4ii | 82.68 (14) |
O2vi—Ca5—Cl1A | 142.9 (3) |
Symmetry codes: (i) −x+1, −y+2, −z; (ii) x, y+1, z; (iii) x+1, y+1, z; (iv) x+1, y, z; (v) x, y−1, z; (vi) −x+1, y−1/2, −z+1/2; (vii) −x, −y+1, −z; (viii) x−1, y, z; (ix) −x+1, y+1/2, −z+1/2; (x) −x, −y+2, −z; (xi) −x+2, y−1/2, −z+1/2; (xii) −x+2, y+1/2, −z+1/2; (xiii) x−1, y−1, z; (xiv) x, −y+5/2, z+1/2. |
Ca5ClO12P3 | F(000) = 1032 |
Mr = 520.76 | Dx = 3.177 Mg m−3 |
Monoclinic, P21/c | Mo Kα radiation, λ = 0.7107 Å |
Hall symbol: -P 2ybc | Cell parameters from 1997 reflections |
a = 9.6397 (4) Å | θ = 5.7–27.0° |
b = 6.7657 (3) Å | µ = 3.21 mm−1 |
c = 19.2731 (9) Å | T = 293 K |
β = 119.984 (3)° | Plate, colourless |
V = 1088.75 (8) Å3 | 0.20 × 0.17 × 0.02 mm |
Z = 4 |
BRUKER APPEX-II CCD diffractometer | 2209 independent reflections |
Radiation source: fine-focus sealed tube | 1142 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.042 |
ω and phi scans | θmax = 26.4°, θmin = 2.4° |
Absorption correction: multi-scan BRUKER SADABS | h = −12→10 |
Tmin = 0.859, Tmax = 1 | k = 0→8 |
15519 measured reflections | l = 0→24 |
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.022 | w = 1/[σ2(Fo2) + (0.0467P)2] where P = (Fo2 + 2Fc2)/3 |
wR(F2) = 0.076 | (Δ/σ)max < 0.001 |
S = 0.90 | Δρmax = 0.49 e Å−3 |
2209 reflections | Δρmin = −0.39 e Å−3 |
201 parameters | Extinction correction: SHELXL, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
0 restraints | Extinction coefficient: 0.0098 (5) |
Ca5ClO12P3 | V = 1088.75 (8) Å3 |
Mr = 520.76 | Z = 4 |
Monoclinic, P21/c | Mo Kα radiation |
a = 9.6397 (4) Å | µ = 3.21 mm−1 |
b = 6.7657 (3) Å | T = 293 K |
c = 19.2731 (9) Å | 0.20 × 0.17 × 0.02 mm |
β = 119.984 (3)° |
BRUKER APPEX-II CCD diffractometer | 2209 independent reflections |
Absorption correction: multi-scan BRUKER SADABS | 1142 reflections with I > 2σ(I) |
Tmin = 0.859, Tmax = 1 | Rint = 0.042 |
15519 measured reflections |
R[F2 > 2σ(F2)] = 0.022 | 201 parameters |
wR(F2) = 0.076 | 0 restraints |
S = 0.90 | Δρmax = 0.49 e Å−3 |
2209 reflections | Δρmin = −0.39 e Å−3 |
Geometry. All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell s.u.'s are taken into account individually in the estimation of s.u.'s in distances, angles and torsion angles; correlations between s.u.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > 2σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Ca1 | 0.74352 (6) | 1.25036 (13) | 0.00194 (3) | 0.01126 (15) | |
Ca2 | 0.66674 (8) | 0.99677 (10) | 0.16667 (4) | 0.0115 (2) | |
Ca3 | 0.66651 (8) | 0.50346 (10) | 0.16669 (4) | 0.0108 (2) | |
Ca4 | 0.26048 (6) | 0.24998 (13) | 0.12828 (3) | 0.01114 (15) | |
Ca5 | 0.00387 (6) | 0.75076 (13) | 0.13020 (3) | 0.01128 (16) | |
O1 | 0.9128 (3) | 1.0667 (4) | 0.13296 (14) | 0.0188 (7) | |
O2 | 0.8736 (2) | 1.2500 (4) | 0.23254 (11) | 0.0150 (4) | |
O3 | 0.5915 (2) | 1.2535 (4) | 0.06331 (11) | 0.0146 (4) | |
O4 | 0.3529 (3) | 1.0665 (4) | 0.04296 (13) | 0.0181 (7) | |
O5 | 0.5351 (2) | 1.2510 (4) | 0.20417 (11) | 0.0147 (4) | |
O6 | 0.7330 (3) | 1.0661 (4) | 0.32365 (16) | 0.0237 (7) | |
O7 | 0.6563 (2) | 0.7517 (4) | 0.07391 (11) | 0.0145 (4) | |
O8 | 0.8518 (2) | 0.7483 (4) | 0.25434 (11) | 0.0142 (4) | |
O9 | 0.4919 (2) | 0.7495 (4) | 0.17182 (12) | 0.0144 (4) | |
O10 | 0.9142 (2) | 0.4312 (4) | 0.13355 (14) | 0.0210 (7) | |
O11 | 0.7344 (3) | 0.4307 (4) | 0.32300 (14) | 0.0169 (6) | |
O12 | 0.3538 (3) | 0.4315 (4) | 0.04382 (14) | 0.0209 (7) | |
P1 | 0.96745 (7) | 1.24982 (17) | 0.18725 (4) | 0.00756 (17) | |
P2 | 0.40708 (8) | 1.24962 (17) | 0.01629 (4) | 0.00738 (17) | |
P3 | 0.62539 (7) | 1.25085 (16) | 0.29639 (4) | 0.00757 (17) | |
Cl1A | 0.0020 (5) | 0.5551 (4) | 0.0005 (2) | 0.0240 (8) | 0.4571 (14) |
Cl1B | −0.0023 (6) | 0.9414 (5) | −0.0005 (3) | 0.0461 (13) | 0.5429 (14) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Ca1 | 0.0127 (3) | 0.0082 (3) | 0.0137 (3) | −0.0001 (4) | 0.0073 (2) | 0.0004 (5) |
Ca2 | 0.0138 (4) | 0.0055 (4) | 0.0148 (5) | −0.0003 (3) | 0.0067 (4) | 0.0006 (3) |
Ca3 | 0.0122 (4) | 0.0065 (4) | 0.0133 (5) | −0.0005 (3) | 0.0061 (4) | 0.0004 (3) |
Ca4 | 0.0101 (3) | 0.0081 (3) | 0.0137 (3) | −0.0009 (4) | 0.0048 (2) | −0.0005 (4) |
Ca5 | 0.0130 (3) | 0.0081 (3) | 0.0116 (3) | −0.0007 (4) | 0.0053 (2) | −0.0008 (5) |
O1 | 0.0172 (15) | 0.0149 (14) | 0.0156 (16) | 0.0038 (12) | 0.0017 (13) | −0.0076 (13) |
O2 | 0.0108 (9) | 0.0225 (10) | 0.0124 (10) | 0.0002 (14) | 0.0064 (8) | −0.0020 (16) |
O3 | 0.0085 (9) | 0.0208 (10) | 0.0125 (10) | −0.0007 (14) | 0.0037 (8) | −0.0013 (16) |
O4 | 0.0279 (15) | 0.0146 (14) | 0.0157 (16) | −0.0117 (13) | 0.0138 (13) | −0.0046 (13) |
O5 | 0.0107 (9) | 0.0223 (10) | 0.0097 (10) | −0.0045 (14) | 0.0042 (8) | 0.0014 (15) |
O6 | 0.0178 (15) | 0.0159 (15) | 0.043 (2) | 0.0124 (13) | 0.0194 (15) | 0.0193 (15) |
O7 | 0.0202 (10) | 0.0115 (9) | 0.0099 (10) | −0.0067 (14) | 0.0061 (8) | −0.0019 (15) |
O8 | 0.0082 (9) | 0.0120 (9) | 0.0157 (10) | −0.0004 (14) | 0.0010 (8) | −0.0022 (15) |
O9 | 0.0147 (10) | 0.0124 (9) | 0.0215 (11) | 0.0000 (14) | 0.0131 (9) | 0.0050 (16) |
O10 | 0.0122 (14) | 0.0180 (15) | 0.0197 (17) | −0.0059 (12) | −0.0019 (13) | 0.0113 (14) |
O11 | 0.0165 (14) | 0.0170 (15) | 0.0218 (16) | −0.0058 (12) | 0.0131 (13) | −0.0088 (14) |
O12 | 0.0323 (16) | 0.0193 (15) | 0.0151 (16) | 0.0157 (13) | 0.0147 (14) | 0.0043 (14) |
P1 | 0.0061 (3) | 0.0069 (3) | 0.0078 (3) | −0.0013 (5) | 0.0021 (3) | −0.0009 (6) |
P2 | 0.0074 (3) | 0.0070 (3) | 0.0075 (4) | −0.0007 (5) | 0.0035 (3) | −0.0005 (6) |
P3 | 0.0069 (3) | 0.0067 (3) | 0.0090 (3) | 0.0003 (5) | 0.0039 (3) | 0.0007 (6) |
Cl1A | 0.0165 (12) | 0.043 (2) | 0.0146 (12) | 0.0052 (19) | 0.0092 (10) | 0.000 (2) |
Cl1B | 0.0171 (11) | 0.097 (4) | 0.0210 (12) | 0.003 (3) | 0.0069 (9) | 0.000 (3) |
Ca1—O3 | 2.298 (2) | Ca5—Cl1Avii | 3.239 (3) |
Ca1—O4i | 2.325 (3) | Ca5—Cl1Bx | 3.248 (5) |
Ca1—O12i | 2.337 (3) | Ca5—P1vi | 3.3886 (9) |
Ca1—O1 | 2.543 (2) | O1—P1 | 1.535 (2) |
Ca1—O10ii | 2.543 (2) | O1—Ca5iv | 2.321 (2) |
Ca1—Cl1Ai | 2.805 (4) | O2—P1 | 1.540 (2) |
Ca1—Cl1Bi | 2.825 (5) | O2—Ca5ix | 2.296 (2) |
Ca1—O9i | 2.961 (2) | O2—Ca3ii | 2.450 (2) |
Ca1—P1 | 3.1160 (9) | O3—P2 | 1.5400 (19) |
Ca1—Cl1Aiii | 3.245 (3) | O3—Ca3ii | 2.432 (2) |
Ca1—Cl1Biv | 3.239 (5) | O4—P2 | 1.529 (3) |
Ca1—P2 | 3.3899 (8) | O4—Ca1i | 2.325 (3) |
Ca2—O7 | 2.403 (2) | O4—Ca4ii | 2.550 (3) |
Ca2—O9 | 2.411 (2) | O5—P3 | 1.5395 (19) |
Ca2—O8 | 2.419 (2) | O5—Ca4ii | 2.2974 (19) |
Ca2—O2 | 2.448 (2) | O5—Ca3ii | 2.441 (2) |
Ca2—O5 | 2.451 (3) | O6—P3 | 1.539 (2) |
Ca2—O3 | 2.463 (3) | O6—Ca4ix | 2.319 (3) |
Ca2—O1 | 2.795 (3) | O6—Ca5ix | 2.556 (2) |
Ca2—O4 | 2.802 (2) | O7—P2i | 1.528 (2) |
Ca2—O6 | 2.802 (3) | O7—Ca5iv | 2.962 (2) |
Ca2—P1 | 3.2159 (11) | O8—P1xi | 1.5308 (18) |
Ca2—P2 | 3.2157 (11) | O8—Ca4ix | 2.956 (2) |
Ca2—P3 | 3.2188 (11) | O9—P3vi | 1.5321 (19) |
Ca3—O8 | 2.402 (2) | O9—Ca1i | 2.961 (2) |
Ca3—O9 | 2.404 (2) | O10—P1v | 1.520 (3) |
Ca3—O7 | 2.419 (2) | O10—Ca5iv | 2.341 (3) |
Ca3—O3v | 2.432 (2) | O10—Ca1v | 2.543 (2) |
Ca3—O5v | 2.441 (2) | O11—P3v | 1.520 (2) |
Ca3—O2v | 2.450 (2) | O11—Ca4ix | 2.346 (3) |
Ca3—O11 | 2.788 (3) | O11—Ca5vi | 2.527 (2) |
Ca3—O12 | 2.792 (2) | O12—P2v | 1.527 (3) |
Ca3—O10 | 2.806 (3) | O12—Ca1i | 2.337 (3) |
Ca3—P3v | 3.2121 (11) | P1—O10ii | 1.520 (3) |
Ca3—P2v | 3.2186 (11) | P1—O8xii | 1.5308 (18) |
Ca3—P1v | 3.2199 (11) | P1—Ca3ii | 3.2199 (11) |
Ca4—O5v | 2.2974 (19) | P1—Ca5ix | 3.3886 (9) |
Ca4—O6vi | 2.319 (3) | P2—O12ii | 1.527 (3) |
Ca4—O11vi | 2.346 (3) | P2—O7i | 1.528 (2) |
Ca4—O12 | 2.536 (3) | P2—Ca4ii | 3.1152 (9) |
Ca4—O4v | 2.550 (3) | P2—Ca3ii | 3.2186 (11) |
Ca4—Cl1Bvii | 2.794 (5) | P3—O11ii | 1.520 (2) |
Ca4—Cl1Avii | 2.833 (4) | P3—O9ix | 1.5321 (19) |
Ca4—O8vi | 2.956 (2) | P3—Ca5ix | 3.1177 (8) |
Ca4—P2v | 3.1152 (9) | P3—Ca3ii | 3.2121 (11) |
Ca4—Cl1A | 3.225 (3) | P3—Ca4ii | 3.3882 (8) |
Ca4—Cl1Bv | 3.264 (4) | Cl1A—Cl1Avii | 0.746 (5) |
Ca4—P3v | 3.3882 (8) | Cl1A—Ca1i | 2.805 (4) |
Ca5—O2vi | 2.296 (2) | Cl1A—Ca4vii | 2.833 (4) |
Ca5—O1viii | 2.321 (2) | Cl1A—Ca5vii | 3.239 (3) |
Ca5—O10viii | 2.341 (3) | Cl1A—Ca1xiii | 3.245 (3) |
Ca5—O11ix | 2.527 (2) | Cl1B—Cl1Bx | 0.794 (6) |
Ca5—O6vi | 2.556 (2) | Cl1B—Ca4vii | 2.794 (5) |
Ca5—Cl1B | 2.804 (5) | Cl1B—Ca1i | 2.825 (5) |
Ca5—Cl1A | 2.820 (4) | Cl1B—Ca1viii | 3.239 (5) |
Ca5—O7viii | 2.962 (2) | Cl1B—Ca5x | 3.248 (5) |
Ca5—P3vi | 3.1177 (8) | Cl1B—Ca4ii | 3.264 (4) |
O3—Ca1—O4i | 87.75 (9) | O1viii—Ca5—Cl1B | 76.02 (11) |
O3—Ca1—O12i | 86.95 (9) | O10viii—Ca5—Cl1B | 127.38 (11) |
O4i—Ca1—O12i | 134.28 (8) | O11ix—Ca5—Cl1B | 70.63 (11) |
O3—Ca1—O1 | 75.60 (8) | O6vi—Ca5—Cl1B | 96.28 (12) |
O4i—Ca1—O1 | 81.82 (9) | O2vi—Ca5—Cl1A | 142.35 (10) |
O12i—Ca1—O1 | 139.66 (9) | O1viii—Ca5—Cl1A | 128.14 (9) |
O3—Ca1—O10ii | 75.13 (8) | O10viii—Ca5—Cl1A | 75.63 (9) |
O4i—Ca1—O10ii | 138.93 (9) | O11ix—Ca5—Cl1A | 96.06 (10) |
O12i—Ca1—O10ii | 82.59 (9) | O6vi—Ca5—Cl1A | 69.18 (10) |
O1—Ca1—O10ii | 58.02 (6) | Cl1B—Ca5—Cl1A | 55.40 (6) |
O3—Ca1—Cl1Ai | 142.43 (10) | O2vi—Ca5—O7viii | 104.99 (6) |
O4i—Ca1—Cl1Ai | 128.08 (9) | O1viii—Ca5—O7viii | 68.58 (8) |
O12i—Ca1—Cl1Ai | 75.58 (9) | O10viii—Ca5—O7viii | 69.30 (8) |
O1—Ca1—Cl1Ai | 96.52 (9) | O11ix—Ca5—O7viii | 151.00 (8) |
O10ii—Ca1—Cl1Ai | 69.87 (10) | O6vi—Ca5—O7viii | 150.81 (8) |
O3—Ca1—Cl1Bi | 143.42 (12) | Cl1B—Ca5—O7viii | 99.07 (11) |
O4i—Ca1—Cl1Bi | 76.33 (10) | Cl1A—Ca5—O7viii | 99.87 (9) |
O12i—Ca1—Cl1Bi | 127.53 (11) | O2vi—Ca5—P3vi | 70.36 (5) |
O1—Ca1—Cl1Bi | 69.73 (13) | O1viii—Ca5—P3vi | 110.50 (7) |
O10ii—Ca1—Cl1Bi | 95.53 (12) | O10viii—Ca5—P3vi | 110.05 (7) |
Cl1Ai—Ca1—Cl1Bi | 55.33 (6) | O11ix—Ca5—P3vi | 28.89 (6) |
O3—Ca1—O9i | 104.87 (6) | O6vi—Ca5—P3vi | 29.41 (6) |
O4i—Ca1—O9i | 68.98 (8) | Cl1B—Ca5—P3vi | 84.99 (11) |
O12i—Ca1—O9i | 68.71 (8) | Cl1A—Ca5—P3vi | 84.29 (8) |
O1—Ca1—O9i | 150.69 (8) | O7viii—Ca5—P3vi | 175.35 (4) |
O10ii—Ca1—O9i | 151.18 (8) | O2vi—Ca5—Cl1Avii | 133.94 (9) |
Cl1Ai—Ca1—O9i | 99.39 (9) | O1viii—Ca5—Cl1Avii | 138.27 (9) |
Cl1Bi—Ca1—O9i | 99.82 (12) | O10viii—Ca5—Cl1Avii | 64.42 (9) |
O3—Ca1—P1 | 70.41 (5) | O11ix—Ca5—Cl1Avii | 102.22 (9) |
O4i—Ca1—P1 | 110.16 (7) | O6vi—Ca5—Cl1Avii | 65.60 (9) |
O12i—Ca1—P1 | 110.55 (7) | Cl1B—Ca5—Cl1Avii | 67.09 (13) |
O1—Ca1—P1 | 29.31 (6) | Cl1A—Ca5—Cl1Avii | 11.72 (12) |
O10ii—Ca1—P1 | 28.95 (6) | O7viii—Ca5—Cl1Avii | 98.03 (8) |
Cl1Ai—Ca1—P1 | 84.80 (8) | P3vi—Ca5—Cl1Avii | 85.62 (7) |
Cl1Bi—Ca1—P1 | 84.34 (11) | O2vi—Ca5—Cl1Bx | 133.63 (11) |
O9i—Ca1—P1 | 175.28 (4) | O1viii—Ca5—Cl1Bx | 64.59 (11) |
O3—Ca1—Cl1Aiii | 133.51 (9) | O10viii—Ca5—Cl1Bx | 138.91 (10) |
O4i—Ca1—Cl1Aiii | 138.49 (9) | O11ix—Ca5—Cl1Bx | 65.51 (10) |
O12i—Ca1—Cl1Aiii | 64.97 (8) | O6vi—Ca5—Cl1Bx | 101.73 (11) |
O1—Ca1—Cl1Aiii | 101.79 (9) | Cl1B—Ca5—Cl1Bx | 12.52 (16) |
O10ii—Ca1—Cl1Aiii | 65.53 (9) | Cl1A—Ca5—Cl1Bx | 67.88 (13) |
Cl1Ai—Ca1—Cl1Aiii | 11.47 (11) | O7viii—Ca5—Cl1Bx | 98.49 (10) |
Cl1Bi—Ca1—Cl1Aiii | 66.79 (11) | P3vi—Ca5—Cl1Bx | 84.98 (9) |
O9i—Ca1—Cl1Aiii | 98.52 (8) | Cl1Avii—Ca5—Cl1Bx | 79.59 (6) |
P1—Ca1—Cl1Aiii | 85.14 (8) | O2vi—Ca5—P1vi | 22.42 (5) |
O3—Ca1—Cl1Biv | 134.04 (11) | O1viii—Ca5—P1vi | 79.25 (7) |
O4i—Ca1—Cl1Biv | 64.16 (9) | O10viii—Ca5—P1vi | 79.01 (7) |
O12i—Ca1—Cl1Biv | 138.83 (11) | O11ix—Ca5—P1vi | 94.67 (6) |
O1—Ca1—Cl1Biv | 65.43 (11) | O6vi—Ca5—P1vi | 94.93 (7) |
O10ii—Ca1—Cl1Biv | 102.00 (11) | Cl1B—Ca5—P1vi | 152.58 (9) |
Cl1Ai—Ca1—Cl1Biv | 68.18 (12) | Cl1A—Ca5—P1vi | 151.67 (7) |
Cl1Bi—Ca1—Cl1Biv | 12.86 (14) | O7viii—Ca5—P1vi | 82.57 (4) |
O9i—Ca1—Cl1Biv | 98.14 (11) | P3vi—Ca5—P1vi | 92.78 (2) |
P1—Ca1—Cl1Biv | 85.42 (10) | Cl1Avii—Ca5—P1vi | 140.10 (7) |
Cl1Aiii—Ca1—Cl1Biv | 79.65 (6) | Cl1Bx—Ca5—P1vi | 140.08 (9) |
O3—Ca1—P2 | 22.44 (5) | P1—O1—Ca5iv | 138.94 (13) |
O4i—Ca1—P2 | 78.93 (6) | P1—O1—Ca1 | 96.52 (12) |
O12i—Ca1—P2 | 79.17 (6) | Ca5iv—O1—Ca1 | 119.32 (10) |
O1—Ca1—P2 | 94.80 (6) | P1—O1—Ca2 | 91.14 (11) |
O10ii—Ca1—P2 | 95.04 (6) | Ca5iv—O1—Ca2 | 102.95 (9) |
Cl1Ai—Ca1—P2 | 151.94 (7) | Ca1—O1—Ca2 | 96.63 (7) |
Cl1Bi—Ca1—P2 | 152.37 (8) | P1—O2—Ca5ix | 122.92 (10) |
O9i—Ca1—P2 | 82.44 (4) | P1—O2—Ca3ii | 105.33 (12) |
P1—Ca1—P2 | 92.83 (2) | Ca5ix—O2—Ca3ii | 114.36 (10) |
Cl1Aiii—Ca1—P2 | 140.50 (6) | P1—O2—Ca2 | 105.21 (12) |
Cl1Biv—Ca1—P2 | 139.62 (8) | Ca5ix—O2—Ca2 | 114.58 (10) |
O7—Ca2—O9 | 77.38 (8) | Ca3ii—O2—Ca2 | 88.84 (6) |
O7—Ca2—O8 | 77.42 (8) | P2—O3—Ca1 | 122.85 (11) |
O9—Ca2—O8 | 77.04 (7) | P2—O3—Ca3ii | 106.09 (12) |
O7—Ca2—O2 | 126.11 (8) | Ca1—O3—Ca3ii | 115.03 (9) |
O9—Ca2—O2 | 150.34 (8) | P2—O3—Ca2 | 104.52 (12) |
O8—Ca2—O2 | 89.95 (8) | Ca1—O3—Ca2 | 113.83 (9) |
O7—Ca2—O5 | 150.24 (7) | Ca3ii—O3—Ca2 | 88.91 (7) |
O9—Ca2—O5 | 89.95 (8) | P2—O4—Ca1i | 139.64 (14) |
O8—Ca2—O5 | 126.26 (8) | P2—O4—Ca4ii | 96.34 (12) |
O2—Ca2—O5 | 76.31 (7) | Ca1i—O4—Ca4ii | 119.02 (10) |
O7—Ca2—O3 | 89.94 (8) | P2—O4—Ca2 | 91.02 (10) |
O9—Ca2—O3 | 126.37 (7) | Ca1i—O4—Ca2 | 102.84 (9) |
O8—Ca2—O3 | 150.62 (7) | Ca4ii—O4—Ca2 | 96.31 (7) |
O2—Ca2—O3 | 76.13 (7) | P3—O5—Ca4ii | 122.80 (11) |
O5—Ca2—O3 | 75.94 (7) | P3—O5—Ca3ii | 105.34 (12) |
O7—Ca2—O1 | 70.66 (7) | Ca4ii—O5—Ca3ii | 114.64 (10) |
O9—Ca2—O1 | 144.95 (8) | P3—O5—Ca2 | 105.24 (12) |
O8—Ca2—O1 | 82.22 (7) | Ca4ii—O5—Ca2 | 114.32 (10) |
O2—Ca2—O1 | 55.69 (7) | Ca3ii—O5—Ca2 | 88.97 (6) |
O5—Ca2—O1 | 125.06 (8) | P3—O6—Ca4ix | 139.85 (14) |
O3—Ca2—O1 | 68.52 (7) | P3—O6—Ca5ix | 95.97 (12) |
O7—Ca2—O4 | 81.78 (7) | Ca4ix—O6—Ca5ix | 119.20 (9) |
O9—Ca2—O4 | 70.88 (7) | P3—O6—Ca2 | 90.93 (11) |
O8—Ca2—O4 | 144.81 (8) | Ca4ix—O6—Ca2 | 102.89 (10) |
O2—Ca2—O4 | 125.21 (8) | Ca5ix—O6—Ca2 | 96.24 (8) |
O5—Ca2—O4 | 68.58 (7) | P2i—O7—Ca2 | 134.01 (16) |
O3—Ca2—O4 | 55.71 (7) | P2i—O7—Ca3 | 133.04 (16) |
O1—Ca2—O4 | 117.03 (7) | Ca2—O7—Ca3 | 87.60 (7) |
O7—Ca2—O6 | 145.18 (8) | P2i—O7—Ca5iv | 98.77 (9) |
O9—Ca2—O6 | 81.87 (7) | Ca2—O7—Ca5iv | 96.30 (7) |
O8—Ca2—O6 | 70.82 (7) | Ca3—O7—Ca5iv | 96.14 (7) |
O2—Ca2—O6 | 68.64 (7) | P1xi—O8—Ca3 | 134.02 (15) |
O5—Ca2—O6 | 55.69 (7) | P1xi—O8—Ca2 | 132.84 (15) |
O3—Ca2—O6 | 124.85 (9) | Ca3—O8—Ca2 | 87.62 (6) |
O1—Ca2—O6 | 117.43 (7) | P1xi—O8—Ca4ix | 98.90 (9) |
O4—Ca2—O6 | 117.21 (7) | Ca3—O8—Ca4ix | 96.49 (7) |
O7—Ca2—P1 | 99.16 (6) | Ca2—O8—Ca4ix | 96.18 (7) |
O9—Ca2—P1 | 165.84 (6) | P3vi—O9—Ca3 | 133.81 (15) |
O8—Ca2—P1 | 88.81 (6) | P3vi—O9—Ca2 | 133.10 (15) |
O2—Ca2—P1 | 27.52 (5) | Ca3—O9—Ca2 | 87.75 (6) |
O5—Ca2—P1 | 99.07 (6) | P3vi—O9—Ca1i | 98.66 (9) |
O3—Ca2—P1 | 66.88 (5) | Ca3—O9—Ca1i | 96.33 (7) |
O1—Ca2—P1 | 28.51 (5) | Ca2—O9—Ca1i | 96.30 (7) |
O4—Ca2—P1 | 122.59 (6) | P1v—O10—Ca5iv | 139.54 (13) |
O6—Ca2—P1 | 94.17 (5) | P1v—O10—Ca1v | 96.94 (13) |
O7—Ca2—P2 | 88.41 (6) | Ca5iv—O10—Ca1v | 118.72 (10) |
O9—Ca2—P2 | 99.26 (6) | P1v—O10—Ca3 | 91.24 (11) |
O8—Ca2—P2 | 165.80 (6) | Ca5iv—O10—Ca3 | 102.31 (9) |
O2—Ca2—P2 | 99.23 (6) | Ca1v—O10—Ca3 | 96.36 (7) |
O5—Ca2—P2 | 66.92 (5) | P3v—O11—Ca4ix | 138.16 (14) |
O3—Ca2—P2 | 27.62 (5) | P3v—O11—Ca5vi | 97.66 (12) |
O1—Ca2—P2 | 93.97 (5) | Ca4ix—O11—Ca5vi | 118.90 (9) |
O4—Ca2—P2 | 28.39 (5) | P3v—O11—Ca3 | 91.57 (11) |
O6—Ca2—P2 | 122.61 (6) | Ca4ix—O11—Ca3 | 102.51 (9) |
P1—Ca2—P2 | 94.34 (3) | Ca5vi—O11—Ca3 | 97.13 (8) |
O7—Ca2—P3 | 166.13 (6) | P2v—O12—Ca1i | 138.79 (14) |
O9—Ca2—P3 | 88.75 (6) | P2v—O12—Ca4 | 96.97 (13) |
O8—Ca2—P3 | 99.38 (6) | Ca1i—O12—Ca4 | 118.94 (10) |
O2—Ca2—P3 | 66.93 (5) | P2v—O12—Ca3 | 91.56 (10) |
O5—Ca2—P3 | 27.48 (5) | Ca1i—O12—Ca3 | 102.66 (10) |
O3—Ca2—P3 | 98.68 (6) | Ca4—O12—Ca3 | 96.83 (8) |
O1—Ca2—P3 | 122.62 (6) | O10ii—P1—O1 | 107.66 (11) |
O4—Ca2—P3 | 94.07 (6) | O10ii—P1—O8xii | 112.28 (14) |
O6—Ca2—P3 | 28.57 (5) | O1—P1—O8xii | 111.86 (14) |
P1—Ca2—P3 | 94.23 (3) | O10ii—P1—O2 | 106.94 (14) |
P2—Ca2—P3 | 94.20 (3) | O1—P1—O2 | 106.77 (14) |
O8—Ca3—O9 | 77.48 (7) | O8xii—P1—O2 | 111.02 (11) |
O8—Ca3—O7 | 77.44 (8) | O10ii—P1—Ca1 | 54.11 (10) |
O9—Ca3—O7 | 77.22 (8) | O1—P1—Ca1 | 54.16 (9) |
O8—Ca3—O3v | 150.21 (7) | O8xii—P1—Ca1 | 136.46 (8) |
O9—Ca3—O3v | 125.99 (8) | O2—P1—Ca1 | 112.52 (8) |
O7—Ca3—O3v | 89.53 (8) | O10ii—P1—Ca2 | 111.67 (9) |
O8—Ca3—O5v | 125.99 (8) | O1—P1—Ca2 | 60.35 (10) |
O9—Ca3—O5v | 89.72 (8) | O8xii—P1—Ca2 | 135.37 (10) |
O7—Ca3—O5v | 150.35 (7) | O2—P1—Ca2 | 47.27 (9) |
O3v—Ca3—O5v | 76.70 (8) | Ca1—P1—Ca2 | 78.10 (2) |
O8—Ca3—O2v | 89.50 (8) | O10ii—P1—Ca3ii | 60.61 (10) |
O9—Ca3—O2v | 150.35 (7) | O1—P1—Ca3ii | 111.42 (9) |
O7—Ca3—O2v | 126.20 (8) | O8xii—P1—Ca3ii | 135.94 (10) |
O3v—Ca3—O2v | 76.67 (7) | O2—P1—Ca3ii | 47.20 (9) |
O5v—Ca3—O2v | 76.45 (7) | Ca1—P1—Ca3ii | 78.04 (2) |
O8—Ca3—O11 | 70.81 (7) | Ca2—P1—Ca3ii | 64.371 (18) |
O9—Ca3—O11 | 82.47 (7) | O10ii—P1—Ca5ix | 122.03 (12) |
O7—Ca3—O11 | 145.28 (8) | O1—P1—Ca5ix | 122.10 (11) |
O3v—Ca3—O11 | 125.14 (9) | O8xii—P1—Ca5ix | 76.36 (8) |
O5v—Ca3—O11 | 55.47 (7) | Ca1—P1—Ca5ix | 147.18 (3) |
O2v—Ca3—O11 | 68.05 (7) | Ca2—P1—Ca5ix | 74.33 (2) |
O8—Ca3—O12 | 145.55 (8) | Ca3ii—P1—Ca5ix | 74.21 (2) |
O9—Ca3—O12 | 71.00 (7) | O10ii—P1—Ca4iii | 80.36 (10) |
O7—Ca3—O12 | 82.31 (7) | O1—P1—Ca4iii | 80.68 (10) |
O3v—Ca3—O12 | 55.31 (7) | O8xii—P1—Ca4iii | 55.75 (8) |
O5v—Ca3—O12 | 68.23 (7) | O2—P1—Ca4iii | 166.77 (8) |
O2v—Ca3—O12 | 124.90 (8) | Ca1—P1—Ca4iii | 80.71 (2) |
O11—Ca3—O12 | 117.17 (7) | Ca2—P1—Ca4iii | 140.97 (4) |
O8—Ca3—O10 | 82.07 (7) | Ca3ii—P1—Ca4iii | 140.92 (4) |
O9—Ca3—O10 | 145.37 (8) | Ca5ix—P1—Ca4iii | 132.11 (2) |
O7—Ca3—O10 | 71.20 (7) | O12ii—P2—O4 | 107.79 (11) |
O3v—Ca3—O10 | 68.33 (7) | O12ii—P2—O7i | 112.79 (14) |
O5v—Ca3—O10 | 124.88 (8) | O4—P2—O7i | 111.60 (14) |
O2v—Ca3—O10 | 55.28 (7) | O12ii—P2—O3 | 105.76 (14) |
O11—Ca3—O10 | 116.63 (7) | O4—P2—O3 | 107.66 (14) |
O12—Ca3—O10 | 117.22 (7) | O7i—P2—O3 | 110.92 (11) |
O8—Ca3—P3v | 99.04 (6) | O12ii—P2—Ca4ii | 53.91 (10) |
O9—Ca3—P3v | 88.59 (6) | O4—P2—Ca4ii | 54.46 (10) |
O7—Ca3—P3v | 165.79 (6) | O7i—P2—Ca4ii | 136.61 (8) |
O3v—Ca3—P3v | 99.54 (6) | O3—P2—Ca4ii | 112.47 (8) |
O5v—Ca3—P3v | 27.53 (5) | O12ii—P2—Ca2 | 111.17 (9) |
O2v—Ca3—P3v | 67.04 (5) | O4—P2—Ca2 | 60.59 (9) |
O11—Ca3—P3v | 28.23 (5) | O7i—P2—Ca2 | 135.31 (11) |
O12—Ca3—P3v | 93.81 (6) | O3—P2—Ca2 | 47.86 (10) |
O10—Ca3—P3v | 122.31 (6) | Ca4ii—P2—Ca2 | 78.13 (2) |
O8—Ca3—P2v | 166.20 (6) | O12ii—P2—Ca3ii | 60.13 (9) |
O9—Ca3—P2v | 99.31 (6) | O4—P2—Ca3ii | 111.82 (9) |
O7—Ca3—P2v | 88.77 (6) | O7i—P2—Ca3ii | 135.78 (10) |
O3v—Ca3—P2v | 27.37 (5) | O3—P2—Ca3ii | 46.54 (9) |
O5v—Ca3—P2v | 66.96 (5) | Ca4ii—P2—Ca3ii | 78.05 (2) |
O2v—Ca3—P2v | 99.11 (6) | Ca2—P2—Ca3ii | 64.388 (18) |
O11—Ca3—P2v | 122.41 (6) | O12ii—P2—Ca1 | 121.92 (11) |
O12—Ca3—P2v | 28.31 (5) | O4—P2—Ca1 | 121.98 (11) |
O10—Ca3—P2v | 93.94 (5) | O7i—P2—Ca1 | 76.22 (8) |
P3v—Ca3—P2v | 94.27 (3) | Ca4ii—P2—Ca1 | 147.17 (3) |
O8—Ca3—P1v | 88.48 (6) | Ca2—P2—Ca1 | 74.26 (2) |
O9—Ca3—P1v | 165.95 (6) | Ca3ii—P2—Ca1 | 74.23 (2) |
O7—Ca3—P1v | 99.35 (6) | O12ii—P2—Ca5x | 80.84 (9) |
O3v—Ca3—P1v | 67.10 (5) | O4—P2—Ca5x | 80.40 (9) |
O5v—Ca3—P1v | 99.17 (6) | O7i—P2—Ca5x | 55.93 (8) |
O2v—Ca3—P1v | 27.46 (5) | O3—P2—Ca5x | 166.82 (8) |
O11—Ca3—P1v | 93.57 (5) | Ca4ii—P2—Ca5x | 80.67 (2) |
O12—Ca3—P1v | 122.40 (6) | Ca2—P2—Ca5x | 140.95 (4) |
O10—Ca3—P1v | 28.15 (5) | Ca3ii—P2—Ca5x | 140.92 (4) |
P3v—Ca3—P1v | 94.28 (3) | Ca1—P2—Ca5x | 132.15 (2) |
P2v—Ca3—P1v | 94.20 (3) | O11ii—P3—O6 | 107.50 (11) |
O5v—Ca4—O6vi | 87.16 (9) | O11ii—P3—O9ix | 113.19 (14) |
O5v—Ca4—O11vi | 87.76 (9) | O6—P3—O9ix | 111.41 (15) |
O6vi—Ca4—O11vi | 134.29 (8) | O11ii—P3—O5 | 106.60 (14) |
O5v—Ca4—O12 | 75.03 (7) | O6—P3—O5 | 106.87 (16) |
O6vi—Ca4—O12 | 82.08 (9) | O9ix—P3—O5 | 110.94 (11) |
O11vi—Ca4—O12 | 139.43 (9) | O11ii—P3—Ca5ix | 53.45 (9) |
O5v—Ca4—O4v | 75.47 (7) | O6—P3—Ca5ix | 54.61 (9) |
O6vi—Ca4—O4v | 139.28 (9) | O9ix—P3—Ca5ix | 136.58 (8) |
O11vi—Ca4—O4v | 82.29 (9) | O5—P3—Ca5ix | 112.48 (8) |
O12—Ca4—O4v | 58.09 (6) | O11ii—P3—Ca3ii | 60.20 (10) |
O5v—Ca4—Cl1Bvii | 142.92 (12) | O6—P3—Ca3ii | 111.93 (10) |
O6vi—Ca4—Cl1Bvii | 127.87 (11) | O9ix—P3—Ca3ii | 135.82 (10) |
O11vi—Ca4—Cl1Bvii | 75.96 (11) | O5—P3—Ca3ii | 47.13 (9) |
O12—Ca4—Cl1Bvii | 95.97 (12) | Ca5ix—P3—Ca3ii | 78.11 (2) |
O4v—Ca4—Cl1Bvii | 69.54 (12) | O11ii—P3—Ca2 | 110.89 (9) |
O5v—Ca4—Cl1Avii | 142.84 (10) | O6—P3—Ca2 | 60.50 (11) |
O6vi—Ca4—Cl1Avii | 75.81 (9) | O9ix—P3—Ca2 | 135.26 (10) |
O11vi—Ca4—Cl1Avii | 127.61 (8) | O5—P3—Ca2 | 47.28 (10) |
O12—Ca4—Cl1Avii | 70.12 (9) | Ca5ix—P3—Ca2 | 78.09 (2) |
O4v—Ca4—Cl1Avii | 96.22 (9) | Ca3ii—P3—Ca2 | 64.426 (18) |
Cl1Bvii—Ca4—Cl1Avii | 55.35 (6) | O11ii—P3—Ca4ii | 122.44 (10) |
O5v—Ca4—O8vi | 105.00 (6) | O6—P3—Ca4ii | 121.70 (11) |
O6vi—Ca4—O8vi | 69.21 (8) | O9ix—P3—Ca4ii | 76.19 (8) |
O11vi—Ca4—O8vi | 68.44 (8) | Ca5ix—P3—Ca4ii | 147.22 (3) |
O12—Ca4—O8vi | 151.19 (9) | Ca3ii—P3—Ca4ii | 74.32 (2) |
O4v—Ca4—O8vi | 150.60 (8) | Ca2—P3—Ca4ii | 74.26 (2) |
Cl1Bvii—Ca4—O8vi | 99.63 (12) | O11ii—P3—Ca1xiv | 80.94 (10) |
Cl1Avii—Ca4—O8vi | 99.46 (9) | O6—P3—Ca1xiv | 80.26 (11) |
O5v—Ca4—P2v | 70.35 (5) | O9ix—P3—Ca1xiv | 55.96 (8) |
O6vi—Ca4—P2v | 110.26 (7) | O5—P3—Ca1xiv | 166.90 (8) |
O11vi—Ca4—P2v | 110.52 (7) | Ca5ix—P3—Ca1xiv | 80.63 (2) |
O12—Ca4—P2v | 29.12 (6) | Ca3ii—P3—Ca1xiv | 141.07 (4) |
O4v—Ca4—P2v | 29.20 (6) | Ca2—P3—Ca1xiv | 140.72 (3) |
Cl1Bvii—Ca4—P2v | 84.35 (12) | Ca4ii—P3—Ca1xiv | 132.15 (2) |
Cl1Avii—Ca4—P2v | 84.77 (8) | Cl1Avii—Cl1A—Ca1i | 120.1 (6) |
O8vi—Ca4—P2v | 175.34 (4) | Cl1Avii—Cl1A—Ca5 | 118.1 (7) |
O5v—Ca4—Cl1A | 133.55 (9) | Ca1i—Cl1A—Ca5 | 100.16 (10) |
O6vi—Ca4—Cl1A | 64.59 (9) | Cl1Avii—Cl1A—Ca4vii | 115.4 (6) |
O11vi—Ca4—Cl1A | 138.47 (8) | Ca1i—Cl1A—Ca4vii | 99.91 (11) |
O12—Ca4—Cl1A | 65.58 (9) | Ca5—Cl1A—Ca4vii | 99.52 (10) |
O4v—Ca4—Cl1A | 101.83 (9) | Cl1Avii—Cl1A—Ca4 | 52.5 (6) |
Cl1Bvii—Ca4—Cl1A | 67.41 (12) | Ca1i—Cl1A—Ca4 | 87.99 (10) |
Cl1Avii—Ca4—Cl1A | 12.06 (11) | Ca5—Cl1A—Ca4 | 87.92 (11) |
O8vi—Ca4—Cl1A | 98.52 (8) | Ca4vii—Cl1A—Ca4 | 167.94 (11) |
P2v—Ca4—Cl1A | 85.21 (7) | Cl1Avii—Cl1A—Ca5vii | 50.2 (6) |
O5v—Ca4—Cl1Bv | 134.08 (11) | Ca1i—Cl1A—Ca5vii | 87.82 (10) |
O6vi—Ca4—Cl1Bv | 138.55 (10) | Ca5—Cl1A—Ca5vii | 168.28 (12) |
O11vi—Ca4—Cl1Bv | 64.44 (10) | Ca4vii—Cl1A—Ca5vii | 87.41 (11) |
O12—Ca4—Cl1Bv | 102.19 (11) | Ca4—Cl1A—Ca5vii | 83.77 (7) |
O4v—Ca4—Cl1Bv | 65.60 (11) | Cl1Avii—Cl1A—Ca1xiii | 48.4 (5) |
Cl1Bvii—Ca4—Cl1Bv | 12.17 (16) | Ca1i—Cl1A—Ca1xiii | 168.53 (11) |
Cl1Avii—Ca4—Cl1Bv | 67.51 (12) | Ca5—Cl1A—Ca1xiii | 87.46 (11) |
O8vi—Ca4—Cl1Bv | 97.91 (11) | Ca4vii—Cl1A—Ca1xiii | 87.12 (10) |
P2v—Ca4—Cl1Bv | 85.48 (10) | Ca4—Cl1A—Ca1xiii | 83.71 (7) |
Cl1A—Ca4—Cl1Bv | 79.57 (6) | Ca5vii—Cl1A—Ca1xiii | 83.43 (7) |
O5v—Ca4—P3v | 22.45 (5) | Cl1Bx—Cl1B—Ca4vii | 119.9 (8) |
O6vi—Ca4—P3v | 78.96 (6) | Cl1Bx—Cl1B—Ca5 | 117.5 (9) |
O11vi—Ca4—P3v | 79.32 (6) | Ca4vii—Cl1B—Ca5 | 100.86 (13) |
O12—Ca4—P3v | 94.65 (6) | Cl1Bx—Cl1B—Ca1i | 114.8 (8) |
O4v—Ca4—P3v | 94.99 (5) | Ca4vii—Cl1B—Ca1i | 100.39 (15) |
Cl1Bvii—Ca4—P3v | 152.28 (9) | Ca5—Cl1B—Ca1i | 100.09 (14) |
Cl1Avii—Ca4—P3v | 152.00 (7) | Cl1Bx—Cl1B—Ca1viii | 52.4 (7) |
O8vi—Ca4—P3v | 82.55 (4) | Ca4vii—Cl1B—Ca1viii | 87.99 (14) |
P2v—Ca4—P3v | 92.80 (2) | Ca5—Cl1B—Ca1viii | 87.74 (15) |
Cl1A—Ca4—P3v | 139.97 (7) | Ca1i—Cl1B—Ca1viii | 167.14 (14) |
Cl1Bv—Ca4—P3v | 140.24 (8) | Cl1Bx—Cl1B—Ca5x | 50.0 (8) |
O2vi—Ca5—O1viii | 87.61 (9) | Ca4vii—Cl1B—Ca5x | 87.67 (15) |
O2vi—Ca5—O10viii | 87.18 (9) | Ca5—Cl1B—Ca5x | 167.48 (16) |
O1viii—Ca5—O10viii | 134.48 (8) | Ca1i—Cl1B—Ca5x | 87.21 (15) |
O2vi—Ca5—O11ix | 75.08 (8) | Ca1viii—Cl1B—Ca5x | 83.39 (10) |
O1viii—Ca5—O11ix | 82.51 (8) | Cl1Bx—Cl1B—Ca4ii | 47.9 (7) |
O10viii—Ca5—O11ix | 138.72 (8) | Ca4vii—Cl1B—Ca4ii | 167.83 (16) |
O2vi—Ca5—O6vi | 75.41 (8) | Ca5—Cl1B—Ca4ii | 87.20 (15) |
O1viii—Ca5—O6vi | 139.74 (8) | Ca1i—Cl1B—Ca4ii | 86.99 (13) |
O10viii—Ca5—O6vi | 81.64 (8) | Ca1viii—Cl1B—Ca4ii | 83.19 (9) |
O11ix—Ca5—O6vi | 58.07 (6) | Ca5x—Cl1B—Ca4ii | 83.01 (9) |
O2vi—Ca5—Cl1B | 143.50 (12) |
Symmetry codes: (i) −x+1, −y+2, −z; (ii) x, y+1, z; (iii) x+1, y+1, z; (iv) x+1, y, z; (v) x, y−1, z; (vi) −x+1, y−1/2, −z+1/2; (vii) −x, −y+1, −z; (viii) x−1, y, z; (ix) −x+1, y+1/2, −z+1/2; (x) −x, −y+2, −z; (xi) −x+2, y−1/2, −z+1/2; (xii) −x+2, y+1/2, −z+1/2; (xiii) x−1, y−1, z; (xiv) x, −y+5/2, z+1/2. |
Ca5ClO12P3 | F(000) = 1032 |
Mr = 520.76 | Dx = 3.187 Mg m−3 |
Monoclinic, P21/c | Mo Kα radiation, λ = 0.7107 Å |
Hall symbol: -P 2ybc | Cell parameters from 1895 reflections |
a = 9.6370 (3) Å | θ = 3.9–26.3° |
b = 6.7479 (2) Å | µ = 3.22 mm−1 |
c = 19.2702 (7) Å | T = 100 K |
β = 120.002 (1)° | Needle, colourless |
V = 1085.22 (6) Å3 | 0.34 × 0.02 × 0.02 mm |
Z = 4 |
BRUKER APPEX-II CCD diffractometer | 2153 independent reflections |
Radiation source: fine-focus sealed tube | 998 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.045 |
ω and phi scans | θmax = 26.4°, θmin = 2.4° |
Absorption correction: multi-scan BRUKER SADABS | h = −12→12 |
Tmin = 0.875, Tmax = 1 | k = −8→8 |
16759 measured reflections | l = −23→24 |
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.029 | w = 1/[σ2(Fo2) + (0.0303P)2 + 6.853P] where P = (Fo2 + 2Fc2)/3 |
wR(F2) = 0.085 | (Δ/σ)max = 0.05 |
S = 0.94 | Δρmax = 1.02 e Å−3 |
2153 reflections | Δρmin = −0.58 e Å−3 |
147 parameters | Extinction correction: SHELXL, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
0 restraints | Extinction coefficient: 0.0011 (2) |
Ca5ClO12P3 | V = 1085.22 (6) Å3 |
Mr = 520.76 | Z = 4 |
Monoclinic, P21/c | Mo Kα radiation |
a = 9.6370 (3) Å | µ = 3.22 mm−1 |
b = 6.7479 (2) Å | T = 100 K |
c = 19.2702 (7) Å | 0.34 × 0.02 × 0.02 mm |
β = 120.002 (1)° |
BRUKER APPEX-II CCD diffractometer | 2153 independent reflections |
Absorption correction: multi-scan BRUKER SADABS | 998 reflections with I > 2σ(I) |
Tmin = 0.875, Tmax = 1 | Rint = 0.045 |
16759 measured reflections |
R[F2 > 2σ(F2)] = 0.029 | 147 parameters |
wR(F2) = 0.085 | 0 restraints |
S = 0.94 | Δρmax = 1.02 e Å−3 |
2153 reflections | Δρmin = −0.58 e Å−3 |
Geometry. All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell s.u.'s are taken into account individually in the estimation of s.u.'s in distances, angles and torsion angles; correlations between s.u.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > 2σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Ca1 | 0.74552 (10) | 1.2500 (4) | 0.00293 (5) | 0.0058 (2) | |
Ca2 | 0.6667 (3) | 0.9951 (3) | 0.16673 (14) | 0.0054 (5) | |
Ca3 | 0.6666 (3) | 0.5021 (3) | 0.16661 (14) | 0.0073 (6) | |
Ca4 | 0.26043 (10) | 0.2504 (4) | 0.12730 (5) | 0.0057 (2) | |
Ca5 | 0.00585 (10) | 0.7499 (4) | 0.13019 (5) | 0.0059 (2) | |
O1 | 0.9127 (9) | 1.0660 (12) | 0.1333 (4) | 0.0122 (10) | |
O2 | 0.8725 (3) | 1.2497 (15) | 0.23265 (17) | 0.0087 (4) | |
O3 | 0.5934 (3) | 1.2483 (15) | 0.06416 (17) | 0.0087 (4) | |
O4 | 0.3564 (8) | 1.0642 (11) | 0.0435 (4) | 0.0122 (10) | |
O5 | 0.5346 (3) | 1.2500 (15) | 0.20356 (17) | 0.0087 (4) | |
O6 | 0.7359 (8) | 1.0697 (11) | 0.3255 (4) | 0.0122 (10) | |
O7 | 0.6564 (3) | 0.7507 (14) | 0.07439 (17) | 0.0078 (4) | |
O8 | 0.8519 (3) | 0.7509 (14) | 0.25375 (17) | 0.0078 (4) | |
O9 | 0.4925 (3) | 0.7498 (14) | 0.17167 (17) | 0.0078 (4) | |
O10 | 0.9134 (9) | 0.4325 (12) | 0.1330 (4) | 0.0116 (10) | |
O11 | 0.7318 (8) | 0.4360 (11) | 0.3216 (4) | 0.0116 (10) | |
O12 | 0.3501 (8) | 0.4303 (11) | 0.0432 (4) | 0.0116 (10) | |
P1 | 0.96721 (12) | 1.2496 (6) | 0.18747 (6) | 0.0047 (2) | |
P2 | 0.40759 (12) | 1.2503 (6) | 0.01639 (6) | 0.0045 (2) | |
P3 | 0.62518 (12) | 1.2504 (6) | 0.29610 (6) | 0.0045 (2) | |
Cl1A | −0.0003 (8) | 0.5582 (10) | 0.0009 (4) | 0.0148 (4) | 0.500 (6) |
Cl1B | 0.0004 (8) | 0.9410 (9) | −0.0009 (4) | 0.0148 (4) | 0.500 (6) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Ca1 | 0.0064 (4) | 0.0046 (4) | 0.0072 (4) | 0.0013 (13) | 0.0040 (3) | −0.0003 (13) |
Ca2 | 0.0073 (13) | 0.0028 (14) | 0.0061 (12) | −0.0005 (8) | 0.0034 (10) | −0.0007 (8) |
Ca3 | 0.0073 (13) | 0.0045 (14) | 0.0096 (13) | −0.0004 (8) | 0.0040 (11) | −0.0012 (8) |
Ca4 | 0.0054 (4) | 0.0046 (4) | 0.0067 (4) | 0.0011 (12) | 0.0027 (3) | 0.0001 (12) |
Ca5 | 0.0072 (4) | 0.0050 (4) | 0.0056 (4) | −0.0005 (12) | 0.0034 (3) | −0.0010 (12) |
O1 | 0.014 (2) | 0.009 (2) | 0.014 (2) | 0.002 (2) | 0.007 (2) | 0.001 (2) |
O2 | 0.0066 (8) | 0.0142 (9) | 0.0063 (8) | −0.004 (3) | 0.0041 (7) | 0.002 (3) |
O3 | 0.0066 (8) | 0.0142 (9) | 0.0063 (8) | −0.004 (3) | 0.0041 (7) | 0.002 (3) |
O4 | 0.014 (2) | 0.009 (2) | 0.014 (2) | 0.002 (2) | 0.007 (2) | 0.001 (2) |
O5 | 0.0066 (8) | 0.0142 (9) | 0.0063 (8) | −0.004 (3) | 0.0041 (7) | 0.002 (3) |
O6 | 0.014 (2) | 0.009 (2) | 0.014 (2) | 0.002 (2) | 0.007 (2) | 0.001 (2) |
O7 | 0.0074 (9) | 0.0092 (9) | 0.0064 (8) | 0.001 (3) | 0.0031 (7) | 0.001 (3) |
O8 | 0.0074 (9) | 0.0092 (9) | 0.0064 (8) | 0.001 (3) | 0.0031 (7) | 0.001 (3) |
O9 | 0.0074 (9) | 0.0092 (9) | 0.0064 (8) | 0.001 (3) | 0.0031 (7) | 0.001 (3) |
O10 | 0.013 (2) | 0.011 (3) | 0.012 (2) | 0.002 (2) | 0.007 (2) | 0.000 (2) |
O11 | 0.013 (2) | 0.011 (3) | 0.012 (2) | 0.002 (2) | 0.007 (2) | 0.000 (2) |
O12 | 0.013 (2) | 0.011 (3) | 0.012 (2) | 0.002 (2) | 0.007 (2) | 0.000 (2) |
P1 | 0.0039 (5) | 0.0053 (5) | 0.0044 (5) | −0.0001 (16) | 0.0018 (4) | 0.0005 (16) |
P2 | 0.0043 (5) | 0.0051 (5) | 0.0039 (5) | −0.0005 (16) | 0.0021 (4) | −0.0022 (16) |
P3 | 0.0045 (5) | 0.0047 (5) | 0.0047 (5) | 0.0000 (16) | 0.0026 (4) | 0.0026 (16) |
Cl1A | 0.0083 (7) | 0.0274 (11) | 0.0083 (7) | 0.002 (4) | 0.0037 (6) | 0.002 (4) |
Cl1B | 0.0083 (7) | 0.0274 (11) | 0.0083 (7) | 0.002 (4) | 0.0037 (6) | 0.002 (4) |
Ca1—O3 | 2.296 (3) | Ca5—Cl1Bx | 3.227 (7) |
Ca1—O12i | 2.340 (8) | Ca5—Cl1Avii | 3.252 (7) |
Ca1—O4i | 2.320 (8) | Ca5—P1vi | 3.3913 (13) |
Ca1—O1 | 2.530 (8) | O1—P1 | 1.533 (9) |
Ca1—O10ii | 2.523 (8) | O1—Ca5iv | 2.327 (8) |
Ca1—Cl1Bi | 2.785 (7) | O2—P1 | 1.545 (3) |
Ca1—Cl1Ai | 2.809 (7) | O2—Ca5ix | 2.294 (3) |
Ca1—O9i | 2.977 (3) | O2—Ca3ii | 2.436 (8) |
Ca1—P1 | 3.1004 (13) | O3—P2 | 1.551 (3) |
Ca1—Cl1Aiii | 3.229 (7) | O3—Ca3ii | 2.437 (8) |
Ca1—Cl1Biv | 3.250 (7) | O4—P2 | 1.534 (8) |
Ca1—P2 | 3.3937 (13) | O4—Ca1i | 2.320 (8) |
Ca2—O8 | 2.391 (7) | O4—Ca4ii | 2.557 (7) |
Ca2—O7 | 2.391 (7) | O5—P3 | 1.544 (3) |
Ca2—O9 | 2.393 (7) | O5—Ca4ii | 2.293 (3) |
Ca2—O3 | 2.435 (7) | O5—Ca3ii | 2.434 (8) |
Ca2—O5 | 2.447 (8) | O6—P3 | 1.530 (8) |
Ca2—O2 | 2.445 (7) | O6—Ca4ix | 2.332 (8) |
Ca2—O6 | 2.832 (7) | O6—Ca5ix | 2.506 (7) |
Ca2—O4 | 2.774 (7) | O7—P2i | 1.537 (3) |
Ca2—O1 | 2.791 (8) | O7—Ca5iv | 2.980 (3) |
Ca2—P3 | 3.216 (3) | O8—P1xi | 1.532 (3) |
Ca2—P2 | 3.219 (3) | O8—Ca4ix | 2.985 (3) |
Ca2—P1 | 3.215 (3) | O9—P3vi | 1.542 (3) |
Ca3—O9 | 2.404 (7) | O9—Ca1i | 2.977 (3) |
Ca3—O8 | 2.414 (7) | O10—P1v | 1.533 (8) |
Ca3—O7 | 2.410 (7) | O10—Ca5iv | 2.330 (9) |
Ca3—O2v | 2.436 (8) | O10—Ca1v | 2.523 (8) |
Ca3—O5v | 2.434 (8) | O11—P3v | 1.536 (8) |
Ca3—O3v | 2.437 (8) | O11—Ca4ix | 2.324 (8) |
Ca3—O10 | 2.799 (7) | O11—Ca5vi | 2.546 (7) |
Ca3—O11 | 2.764 (7) | O12—P2v | 1.528 (8) |
Ca3—O12 | 2.817 (7) | O12—Ca1i | 2.340 (8) |
Ca3—P2v | 3.205 (3) | P1—O10ii | 1.533 (9) |
Ca3—P1v | 3.208 (3) | P1—O8xii | 1.532 (3) |
Ca3—P3v | 3.204 (3) | P1—Ca3ii | 3.208 (3) |
Ca4—O5v | 2.293 (3) | P1—Ca5ix | 3.3913 (13) |
Ca4—O6vi | 2.332 (8) | P2—O12ii | 1.528 (8) |
Ca4—O11vi | 2.324 (8) | P2—O7i | 1.537 (3) |
Ca4—O4v | 2.557 (7) | P2—Ca4ii | 3.1001 (13) |
Ca4—O12 | 2.499 (7) | P2—Ca3ii | 3.205 (3) |
Ca4—Cl1Avii | 2.804 (7) | P3—O11ii | 1.536 (8) |
Ca4—Cl1Bvii | 2.792 (7) | P3—O9ix | 1.542 (3) |
Ca4—O8vi | 2.985 (3) | P3—Ca5ix | 3.1001 (13) |
Ca4—P2v | 3.1001 (13) | P3—Ca3ii | 3.204 (3) |
Ca4—Cl1Bv | 3.248 (7) | P3—Ca4ii | 3.3915 (13) |
Ca4—Cl1A | 3.231 (7) | Cl1A—Cl1Avii | 0.787 (13) |
Ca4—P3v | 3.3915 (13) | Cl1A—Ca4vii | 2.804 (7) |
Ca5—O2vi | 2.294 (3) | Cl1A—Ca1i | 2.809 (7) |
Ca5—O1viii | 2.327 (8) | Cl1A—Ca1xiii | 3.229 (7) |
Ca5—O10viii | 2.330 (9) | Cl1A—Ca5vii | 3.252 (7) |
Ca5—O11ix | 2.546 (7) | Cl1B—Cl1Bx | 0.797 (13) |
Ca5—O6vi | 2.506 (7) | Cl1B—Ca1i | 2.785 (7) |
Ca5—Cl1A | 2.781 (7) | Cl1B—Ca4vii | 2.792 (7) |
Ca5—Cl1B | 2.813 (7) | Cl1B—Ca5x | 3.227 (7) |
Ca5—O7viii | 2.980 (3) | Cl1B—Ca4ii | 3.248 (7) |
Ca5—P3vi | 3.1001 (13) | Cl1B—Ca1viii | 3.250 (7) |
O3—Ca1—O12i | 88.2 (3) | O1viii—Ca5—Cl1A | 127.9 (2) |
O3—Ca1—O4i | 86.4 (3) | O10viii—Ca5—Cl1A | 75.9 (2) |
O12i—Ca1—O4i | 133.28 (12) | O11ix—Ca5—Cl1A | 97.4 (2) |
O3—Ca1—O1 | 75.0 (2) | O6vi—Ca5—Cl1A | 69.6 (2) |
O12i—Ca1—O1 | 139.8 (3) | O2vi—Ca5—Cl1B | 143.5 (3) |
O4i—Ca1—O1 | 82.6 (3) | O1viii—Ca5—Cl1B | 76.6 (2) |
O3—Ca1—O10ii | 75.5 (2) | O10viii—Ca5—Cl1B | 127.4 (2) |
O12i—Ca1—O10ii | 82.1 (3) | O11ix—Ca5—Cl1B | 70.8 (2) |
O4i—Ca1—O10ii | 140.1 (3) | O6vi—Ca5—Cl1B | 95.6 (2) |
O1—Ca1—O10ii | 58.61 (10) | Cl1A—Ca5—Cl1B | 55.01 (7) |
O3—Ca1—Cl1Bi | 142.8 (3) | O2vi—Ca5—O7viii | 104.49 (9) |
O12i—Ca1—Cl1Bi | 127.1 (2) | O1viii—Ca5—O7viii | 68.1 (3) |
O4i—Ca1—Cl1Bi | 77.1 (2) | O10viii—Ca5—O7viii | 68.5 (3) |
O1—Ca1—Cl1Bi | 70.1 (2) | O11ix—Ca5—O7viii | 150.2 (3) |
O10ii—Ca1—Cl1Bi | 96.2 (2) | O6vi—Ca5—O7viii | 151.0 (3) |
O3—Ca1—Cl1Ai | 143.8 (3) | Cl1A—Ca5—O7viii | 99.42 (18) |
O12i—Ca1—Cl1Ai | 75.4 (2) | Cl1B—Ca5—O7viii | 99.48 (17) |
O4i—Ca1—Cl1Ai | 128.2 (2) | O2vi—Ca5—P3vi | 70.35 (8) |
O1—Ca1—Cl1Ai | 97.0 (2) | O1viii—Ca5—P3vi | 110.9 (2) |
O10ii—Ca1—Cl1Ai | 70.5 (2) | O10viii—Ca5—P3vi | 110.8 (2) |
Cl1Bi—Ca1—Cl1Ai | 55.00 (7) | O11ix—Ca5—P3vi | 29.55 (18) |
O3—Ca1—O9i | 104.57 (9) | O6vi—Ca5—P3vi | 29.31 (17) |
O12i—Ca1—O9i | 68.6 (3) | Cl1A—Ca5—P3vi | 85.22 (15) |
O4i—Ca1—O9i | 68.0 (3) | Cl1B—Ca5—P3vi | 85.02 (15) |
O1—Ca1—O9i | 150.5 (3) | O7viii—Ca5—P3vi | 174.83 (6) |
O10ii—Ca1—O9i | 150.7 (3) | O2vi—Ca5—Cl1Bx | 133.7 (3) |
Cl1Bi—Ca1—O9i | 99.81 (18) | O1viii—Ca5—Cl1Bx | 64.5 (2) |
Cl1Ai—Ca1—O9i | 99.18 (18) | O10viii—Ca5—Cl1Bx | 138.8 (2) |
O3—Ca1—P1 | 70.21 (8) | O11ix—Ca5—Cl1Bx | 66.1 (2) |
O12i—Ca1—P1 | 110.6 (2) | O6vi—Ca5—Cl1Bx | 102.0 (2) |
O4i—Ca1—P1 | 111.0 (2) | Cl1A—Ca5—Cl1Bx | 68.0 (2) |
O1—Ca1—P1 | 29.4 (2) | Cl1B—Ca5—Cl1Bx | 13.0 (2) |
O10ii—Ca1—P1 | 29.4 (2) | O7viii—Ca5—Cl1Bx | 97.98 (18) |
Cl1Bi—Ca1—P1 | 84.80 (15) | P3vi—Ca5—Cl1Bx | 85.82 (14) |
Cl1Ai—Ca1—P1 | 85.45 (15) | O2vi—Ca5—Cl1Avii | 134.1 (3) |
O9i—Ca1—P1 | 174.78 (6) | O1viii—Ca5—Cl1Avii | 138.6 (2) |
O3—Ca1—Cl1Aiii | 133.8 (3) | O10viii—Ca5—Cl1Avii | 64.7 (2) |
O12i—Ca1—Cl1Aiii | 63.8 (2) | O11ix—Ca5—Cl1Avii | 103.1 (2) |
O4i—Ca1—Cl1Aiii | 139.6 (2) | O6vi—Ca5—Cl1Avii | 65.3 (2) |
O1—Ca1—Cl1Aiii | 102.6 (2) | Cl1A—Ca5—Cl1Avii | 12.0 (3) |
O10ii—Ca1—Cl1Aiii | 65.4 (2) | Cl1B—Ca5—Cl1Avii | 67.0 (2) |
Cl1Bi—Ca1—Cl1Aiii | 67.7 (3) | O7viii—Ca5—Cl1Avii | 98.30 (19) |
Cl1Ai—Ca1—Cl1Aiii | 12.7 (2) | P3vi—Ca5—Cl1Avii | 85.77 (14) |
O9i—Ca1—Cl1Aiii | 98.44 (18) | Cl1Bx—Ca5—Cl1Avii | 80.01 (6) |
P1—Ca1—Cl1Aiii | 85.55 (14) | O2vi—Ca5—P1vi | 22.48 (7) |
O3—Ca1—Cl1Biv | 133.8 (3) | O1viii—Ca5—P1vi | 78.72 (19) |
O12i—Ca1—Cl1Biv | 137.8 (2) | O10viii—Ca5—P1vi | 78.88 (19) |
O4i—Ca1—Cl1Biv | 65.4 (2) | O11ix—Ca5—P1vi | 94.29 (15) |
O1—Ca1—Cl1Biv | 66.1 (2) | O6vi—Ca5—P1vi | 95.65 (16) |
O10ii—Ca1—Cl1Biv | 102.7 (2) | Cl1A—Ca5—P1vi | 152.14 (19) |
Cl1Bi—Ca1—Cl1Biv | 12.3 (3) | Cl1B—Ca5—P1vi | 152.61 (18) |
Cl1Ai—Ca1—Cl1Biv | 67.3 (2) | O7viii—Ca5—P1vi | 82.01 (6) |
O9i—Ca1—Cl1Biv | 97.97 (18) | P3vi—Ca5—P1vi | 92.82 (3) |
P1—Ca1—Cl1Biv | 86.00 (13) | Cl1Bx—Ca5—P1vi | 139.70 (16) |
Cl1Aiii—Ca1—Cl1Biv | 80.01 (6) | Cl1Avii—Ca5—P1vi | 140.14 (16) |
O3—Ca1—P2 | 22.63 (7) | P1—O1—Ca5iv | 138.9 (4) |
O12i—Ca1—P2 | 79.50 (17) | P1—O1—Ca1 | 96.4 (4) |
O4i—Ca1—P2 | 78.03 (17) | Ca5iv—O1—Ca1 | 119.1 (3) |
O1—Ca1—P2 | 94.78 (17) | P1—O1—Ca2 | 91.3 (3) |
O10ii—Ca1—P2 | 94.98 (17) | Ca5iv—O1—Ca2 | 103.4 (3) |
Cl1Bi—Ca1—P2 | 152.32 (19) | Ca1—O1—Ca2 | 96.9 (2) |
Cl1Ai—Ca1—P2 | 152.44 (18) | P1—O2—Ca5ix | 122.94 (16) |
O9i—Ca1—P2 | 81.94 (6) | P1—O2—Ca3ii | 105.2 (3) |
P1—Ca1—P2 | 92.84 (3) | Ca5ix—O2—Ca3ii | 114.5 (3) |
Cl1Aiii—Ca1—P2 | 139.75 (16) | P1—O2—Ca2 | 105.1 (4) |
Cl1Biv—Ca1—P2 | 140.09 (16) | Ca5ix—O2—Ca2 | 114.4 (3) |
O8—Ca2—O7 | 77.6 (2) | Ca3ii—O2—Ca2 | 89.02 (10) |
O8—Ca2—O9 | 77.8 (2) | P2—O3—Ca1 | 122.63 (16) |
O7—Ca2—O9 | 77.5 (2) | P2—O3—Ca3ii | 104.8 (4) |
O8—Ca2—O3 | 149.84 (16) | Ca1—O3—Ca3ii | 114.3 (3) |
O7—Ca2—O3 | 89.6 (3) | P2—O3—Ca2 | 105.6 (3) |
O9—Ca2—O3 | 126.37 (17) | Ca1—O3—Ca2 | 114.8 (3) |
O8—Ca2—O5 | 126.52 (18) | Ca3ii—O3—Ca2 | 89.23 (10) |
O7—Ca2—O5 | 150.06 (15) | P2—O4—Ca1i | 139.8 (4) |
O9—Ca2—O5 | 89.9 (3) | P2—O4—Ca4ii | 95.3 (3) |
O3—Ca2—O5 | 76.1 (2) | Ca1i—O4—Ca4ii | 118.4 (3) |
O8—Ca2—O2 | 89.6 (3) | P2—O4—Ca2 | 92.1 (3) |
O7—Ca2—O2 | 126.33 (18) | Ca1i—O4—Ca2 | 104.1 (3) |
O9—Ca2—O2 | 150.25 (15) | Ca4ii—O4—Ca2 | 96.7 (2) |
O3—Ca2—O2 | 76.1 (2) | P3—O5—Ca4ii | 123.00 (16) |
O5—Ca2—O2 | 76.1 (2) | P3—O5—Ca3ii | 105.1 (4) |
O8—Ca2—O6 | 71.0 (2) | Ca4ii—O5—Ca3ii | 114.5 (3) |
O7—Ca2—O6 | 145.7 (2) | P3—O5—Ca2 | 105.1 (4) |
O9—Ca2—O6 | 82.57 (19) | Ca4ii—O5—Ca2 | 114.5 (3) |
O3—Ca2—O6 | 124.6 (2) | Ca3ii—O5—Ca2 | 89.02 (10) |
O5—Ca2—O6 | 55.75 (18) | P3—O6—Ca4ix | 138.8 (4) |
O2—Ca2—O6 | 67.81 (17) | P3—O6—Ca5ix | 97.4 (4) |
O8—Ca2—O4 | 145.4 (3) | Ca4ix—O6—Ca5ix | 119.8 (3) |
O7—Ca2—O4 | 81.54 (18) | P3—O6—Ca2 | 89.9 (3) |
O9—Ca2—O4 | 70.9 (2) | Ca4ix—O6—Ca2 | 101.9 (2) |
O3—Ca2—O4 | 55.68 (18) | Ca5ix—O6—Ca2 | 96.4 (2) |
O5—Ca2—O4 | 68.64 (17) | P2i—O7—Ca2 | 133.9 (5) |
O2—Ca2—O4 | 125.0 (2) | P2i—O7—Ca3 | 133.0 (5) |
O6—Ca2—O4 | 117.7 (2) | Ca2—O7—Ca3 | 87.71 (10) |
O8—Ca2—O1 | 81.8 (2) | P2i—O7—Ca5iv | 98.53 (13) |
O7—Ca2—O1 | 70.8 (2) | Ca2—O7—Ca5iv | 96.53 (18) |
O9—Ca2—O1 | 145.2 (3) | Ca3—O7—Ca5iv | 96.34 (18) |
O3—Ca2—O1 | 68.15 (18) | P1xi—O8—Ca2 | 134.2 (5) |
O5—Ca2—O1 | 124.9 (3) | P1xi—O8—Ca3 | 133.0 (5) |
O2—Ca2—O1 | 55.78 (19) | Ca2—O8—Ca3 | 87.61 (10) |
O6—Ca2—O1 | 116.8 (2) | P1xi—O8—Ca4ix | 98.50 (13) |
O4—Ca2—O1 | 116.7 (2) | Ca2—O8—Ca4ix | 96.27 (18) |
O8—Ca2—P3 | 99.44 (14) | Ca3—O8—Ca4ix | 96.15 (19) |
O7—Ca2—P3 | 166.24 (19) | P3vi—O9—Ca2 | 133.3 (5) |
O9—Ca2—P3 | 88.74 (17) | P3vi—O9—Ca3 | 133.4 (5) |
O3—Ca2—P3 | 98.94 (19) | Ca2—O9—Ca3 | 87.81 (10) |
O5—Ca2—P3 | 27.62 (9) | P3vi—O9—Ca1i | 98.56 (13) |
O2—Ca2—P3 | 66.66 (11) | Ca2—O9—Ca1i | 96.56 (18) |
O6—Ca2—P3 | 28.42 (15) | Ca3—O9—Ca1i | 96.52 (18) |
O4—Ca2—P3 | 94.29 (15) | P1v—O10—Ca5iv | 138.9 (4) |
O1—Ca2—P3 | 122.43 (18) | P1v—O10—Ca1v | 96.7 (4) |
O8—Ca2—P2 | 166.14 (17) | Ca5iv—O10—Ca1v | 119.2 (3) |
O7—Ca2—P2 | 88.53 (16) | P1v—O10—Ca3 | 90.7 (3) |
O9—Ca2—P2 | 99.32 (14) | Ca5iv—O10—Ca3 | 103.3 (3) |
O3—Ca2—P2 | 27.65 (9) | Ca1v—O10—Ca3 | 96.6 (2) |
O5—Ca2—P2 | 66.61 (11) | P3v—O11—Ca4ix | 139.0 (4) |
O2—Ca2—P2 | 98.87 (18) | P3v—O11—Ca5vi | 95.6 (3) |
O6—Ca2—P2 | 122.34 (16) | Ca4ix—O11—Ca5vi | 118.7 (3) |
O4—Ca2—P2 | 28.43 (16) | P3v—O11—Ca3 | 91.8 (3) |
O1—Ca2—P2 | 93.83 (17) | Ca4ix—O11—Ca3 | 104.6 (3) |
P3—Ca2—P2 | 94.01 (8) | Ca5vi—O11—Ca3 | 97.0 (2) |
O8—Ca2—P1 | 88.32 (17) | P2v—O12—Ca1i | 138.1 (4) |
O7—Ca2—P1 | 99.24 (15) | P2v—O12—Ca4 | 97.8 (4) |
O9—Ca2—P1 | 166.07 (18) | Ca1i—O12—Ca4 | 119.7 (3) |
O3—Ca2—P1 | 66.67 (11) | P2v—O12—Ca3 | 90.0 (3) |
O5—Ca2—P1 | 98.94 (17) | Ca1i—O12—Ca3 | 102.5 (3) |
O2—Ca2—P1 | 27.63 (9) | Ca4—O12—Ca3 | 96.7 (2) |
O6—Ca2—P1 | 93.44 (16) | O1—P1—O10ii | 107.55 (17) |
O4—Ca2—P1 | 122.34 (17) | O1—P1—O8xii | 112.6 (5) |
O1—Ca2—P1 | 28.48 (17) | O10ii—P1—O8xii | 111.8 (5) |
P3—Ca2—P1 | 94.07 (8) | O1—P1—O2 | 106.6 (4) |
P2—Ca2—P1 | 94.09 (8) | O10ii—P1—O2 | 107.0 (4) |
O9—Ca3—O8 | 77.1 (2) | O8xii—P1—O2 | 110.98 (16) |
O9—Ca3—O7 | 76.9 (2) | O1—P1—Ca1 | 54.2 (3) |
O8—Ca3—O7 | 76.8 (2) | O10ii—P1—Ca1 | 53.9 (3) |
O9—Ca3—O2v | 150.18 (16) | O8xii—P1—Ca1 | 136.44 (12) |
O8—Ca3—O2v | 89.8 (3) | O2—P1—Ca1 | 112.58 (12) |
O7—Ca3—O2v | 126.47 (17) | O1—P1—Ca3ii | 111.3 (3) |
O9—Ca3—O5v | 89.8 (3) | O10ii—P1—Ca3ii | 60.7 (3) |
O8—Ca3—O5v | 126.55 (19) | O8xii—P1—Ca3ii | 135.4 (3) |
O7—Ca3—O5v | 150.19 (15) | O2—P1—Ca3ii | 47.1 (3) |
O2v—Ca3—O5v | 76.5 (2) | Ca1—P1—Ca3ii | 78.15 (6) |
O9—Ca3—O3v | 126.61 (17) | O1—P1—Ca2 | 60.2 (3) |
O8—Ca3—O3v | 150.03 (15) | O10ii—P1—Ca2 | 111.7 (3) |
O7—Ca3—O3v | 90.2 (3) | O8xii—P1—Ca2 | 135.7 (3) |
O2v—Ca3—O3v | 76.2 (2) | O2—P1—Ca2 | 47.2 (3) |
O5v—Ca3—O3v | 76.3 (2) | Ca1—P1—Ca2 | 78.27 (6) |
O9—Ca3—O10 | 144.8 (3) | Ca3ii—P1—Ca2 | 64.37 (3) |
O8—Ca3—O10 | 81.9 (2) | O1—P1—Ca5ix | 121.9 (3) |
O7—Ca3—O10 | 70.9 (2) | O10ii—P1—Ca5ix | 122.2 (3) |
O2v—Ca3—O10 | 55.88 (19) | O8xii—P1—Ca5ix | 76.39 (11) |
O5v—Ca3—O10 | 125.4 (3) | Ca1—P1—Ca5ix | 147.16 (4) |
O3v—Ca3—O10 | 68.29 (18) | Ca3ii—P1—Ca5ix | 74.10 (6) |
O9—Ca3—O11 | 81.65 (18) | Ca2—P1—Ca5ix | 74.14 (6) |
O8—Ca3—O11 | 70.8 (2) | O1—P1—Ca4iii | 80.6 (3) |
O7—Ca3—O11 | 144.4 (2) | O10ii—P1—Ca4iii | 80.1 (3) |
O2v—Ca3—O11 | 68.70 (17) | O8xii—P1—Ca4iii | 56.24 (11) |
O5v—Ca3—O11 | 55.99 (19) | O2—P1—Ca4iii | 167.22 (12) |
O3v—Ca3—O11 | 125.4 (2) | Ca1—P1—Ca4iii | 80.21 (3) |
O10—Ca3—O11 | 117.5 (2) | Ca3ii—P1—Ca4iii | 140.76 (12) |
O9—Ca3—O12 | 70.8 (2) | Ca2—P1—Ca4iii | 140.78 (11) |
O8—Ca3—O12 | 145.0 (2) | Ca5ix—P1—Ca4iii | 132.63 (4) |
O7—Ca3—O12 | 82.51 (18) | O12ii—P2—O4 | 107.63 (17) |
O2v—Ca3—O12 | 125.2 (2) | O12ii—P2—O7i | 112.5 (4) |
O5v—Ca3—O12 | 67.86 (17) | O4—P2—O7i | 111.7 (5) |
O3v—Ca3—O12 | 56.11 (18) | O12ii—P2—O3 | 108.2 (4) |
O10—Ca3—O12 | 117.5 (2) | O4—P2—O3 | 105.2 (4) |
O11—Ca3—O12 | 116.7 (2) | O7i—P2—O3 | 111.26 (16) |
O9—Ca3—P2v | 99.27 (15) | O12ii—P2—Ca4ii | 53.0 (3) |
O8—Ca3—P2v | 165.48 (17) | O4—P2—Ca4ii | 55.2 (3) |
O7—Ca3—P2v | 88.67 (16) | O7i—P2—Ca4ii | 136.34 (12) |
O2v—Ca3—P2v | 99.45 (18) | O3—P2—Ca4ii | 112.40 (11) |
O5v—Ca3—P2v | 66.97 (12) | O12ii—P2—Ca3ii | 61.5 (3) |
O3v—Ca3—P2v | 27.89 (9) | O4—P2—Ca3ii | 111.4 (3) |
O10—Ca3—P2v | 94.03 (17) | O7i—P2—Ca3ii | 135.9 (3) |
O11—Ca3—P2v | 122.96 (17) | O3—P2—Ca3ii | 47.3 (3) |
O12—Ca3—P2v | 28.47 (15) | Ca4ii—P2—Ca3ii | 78.19 (6) |
O9—Ca3—P1v | 165.64 (18) | O12ii—P2—Ca2 | 111.7 (3) |
O8—Ca3—P1v | 88.55 (16) | O4—P2—Ca2 | 59.5 (3) |
O7—Ca3—P1v | 99.41 (15) | O7i—P2—Ca2 | 135.3 (3) |
O2v—Ca3—P1v | 27.68 (9) | O3—P2—Ca2 | 46.8 (3) |
O5v—Ca3—P1v | 99.39 (18) | Ca4ii—P2—Ca2 | 78.23 (7) |
O3v—Ca3—P1v | 66.77 (11) | Ca3ii—P2—Ca2 | 64.37 (3) |
O10—Ca3—P1v | 28.53 (17) | O12ii—P2—Ca1 | 123.4 (3) |
O11—Ca3—P1v | 94.34 (16) | O4—P2—Ca1 | 120.6 (3) |
O12—Ca3—P1v | 122.88 (17) | O7i—P2—Ca1 | 76.53 (11) |
P2v—Ca3—P1v | 94.48 (8) | Ca4ii—P2—Ca1 | 147.14 (4) |
O9—Ca3—P3v | 88.62 (17) | Ca3ii—P2—Ca1 | 74.08 (6) |
O8—Ca3—P3v | 99.43 (14) | Ca2—P2—Ca1 | 74.11 (6) |
O7—Ca3—P3v | 165.53 (19) | O12ii—P2—Ca5x | 79.5 (3) |
O2v—Ca3—P3v | 66.95 (11) | O4—P2—Ca5x | 81.2 (3) |
O5v—Ca3—P3v | 27.73 (9) | O7i—P2—Ca5x | 56.12 (11) |
O3v—Ca3—P3v | 99.20 (18) | O3—P2—Ca5x | 167.36 (12) |
O10—Ca3—P3v | 122.83 (18) | Ca4ii—P2—Ca5x | 80.22 (3) |
O11—Ca3—P3v | 28.63 (16) | Ca3ii—P2—Ca5x | 140.93 (11) |
O12—Ca3—P3v | 93.56 (15) | Ca2—P2—Ca5x | 140.63 (11) |
P2v—Ca3—P3v | 94.49 (8) | Ca1—P2—Ca5x | 132.64 (4) |
P1v—Ca3—P3v | 94.42 (8) | O11ii—P3—O6 | 107.46 (18) |
O5v—Ca4—O6vi | 87.9 (3) | O11ii—P3—O9ix | 112.5 (5) |
O5v—Ca4—O11vi | 86.8 (3) | O6—P3—O9ix | 111.4 (4) |
O6vi—Ca4—O11vi | 133.43 (11) | O11ii—P3—O5 | 105.8 (4) |
O5v—Ca4—O4v | 74.9 (2) | O6—P3—O5 | 108.2 (5) |
O6vi—Ca4—O4v | 139.5 (3) | O9ix—P3—O5 | 111.13 (16) |
O11vi—Ca4—O4v | 82.7 (3) | O11ii—P3—Ca5ix | 54.8 (3) |
O5v—Ca4—O12 | 75.8 (2) | O6—P3—Ca5ix | 53.3 (3) |
O6vi—Ca4—O12 | 82.0 (3) | O9ix—P3—Ca5ix | 136.21 (12) |
O11vi—Ca4—O12 | 140.3 (3) | O5—P3—Ca5ix | 112.67 (12) |
O4v—Ca4—O12 | 58.50 (10) | O11ii—P3—Ca3ii | 59.6 (3) |
O5v—Ca4—Cl1Avii | 143.2 (3) | O6—P3—Ca3ii | 112.1 (3) |
O6vi—Ca4—Cl1Avii | 75.6 (2) | O9ix—P3—Ca3ii | 135.9 (3) |
O11vi—Ca4—Cl1Avii | 128.2 (2) | O5—P3—Ca3ii | 47.2 (3) |
O4v—Ca4—Cl1Avii | 96.7 (2) | Ca5ix—P3—Ca3ii | 78.25 (7) |
O12—Ca4—Cl1Avii | 69.6 (2) | O11ii—P3—Ca2 | 111.2 (3) |
O5v—Ca4—Cl1Bvii | 143.6 (3) | O6—P3—Ca2 | 61.7 (3) |
O6vi—Ca4—Cl1Bvii | 126.8 (2) | O9ix—P3—Ca2 | 135.5 (3) |
O11vi—Ca4—Cl1Bvii | 76.8 (2) | O5—P3—Ca2 | 47.3 (3) |
O4v—Ca4—Cl1Bvii | 71.0 (2) | Ca5ix—P3—Ca2 | 78.21 (7) |
O12—Ca4—Cl1Bvii | 96.4 (2) | Ca3ii—P3—Ca2 | 64.41 (3) |
Cl1Avii—Ca4—Cl1Bvii | 54.98 (7) | O11ii—P3—Ca4ii | 120.9 (3) |
O5v—Ca4—O8vi | 104.60 (9) | O6—P3—Ca4ii | 123.5 (3) |
O6vi—Ca4—O8vi | 68.9 (2) | O9ix—P3—Ca4ii | 76.58 (12) |
O11vi—Ca4—O8vi | 67.9 (2) | Ca5ix—P3—Ca4ii | 147.22 (4) |
O4v—Ca4—O8vi | 150.5 (3) | Ca3ii—P3—Ca4ii | 74.10 (6) |
O12—Ca4—O8vi | 150.8 (3) | Ca2—P3—Ca4ii | 74.19 (6) |
Cl1Avii—Ca4—O8vi | 99.70 (18) | O11ii—P3—Ca1xiv | 81.4 (2) |
Cl1Bvii—Ca4—O8vi | 99.02 (18) | O6—P3—Ca1xiv | 78.9 (2) |
O5v—Ca4—P2v | 70.37 (7) | O9ix—P3—Ca1xiv | 56.01 (11) |
O6vi—Ca4—P2v | 110.2 (2) | O5—P3—Ca1xiv | 167.14 (12) |
O11vi—Ca4—P2v | 111.3 (2) | Ca5ix—P3—Ca1xiv | 80.20 (3) |
O4v—Ca4—P2v | 29.51 (18) | Ca3ii—P3—Ca1xiv | 140.95 (11) |
O12—Ca4—P2v | 29.23 (18) | Ca2—P3—Ca1xiv | 140.57 (11) |
Cl1Avii—Ca4—P2v | 84.73 (15) | Ca4ii—P3—Ca1xiv | 132.59 (4) |
Cl1Bvii—Ca4—P2v | 85.47 (15) | Cl1Avii—Cl1A—Ca5 | 120.5 (11) |
O8vi—Ca4—P2v | 174.97 (7) | Cl1Avii—Cl1A—Ca4vii | 116.3 (11) |
O5v—Ca4—Cl1Bv | 133.7 (3) | Ca5—Cl1A—Ca4vii | 100.6 (2) |
O6vi—Ca4—Cl1Bv | 138.2 (2) | Cl1Avii—Cl1A—Ca1i | 115.6 (11) |
O11vi—Ca4—Cl1Bv | 65.5 (2) | Ca5—Cl1A—Ca1i | 100.5 (2) |
O4v—Ca4—Cl1Bv | 65.7 (2) | Ca4vii—Cl1A—Ca1i | 99.9 (2) |
O12—Ca4—Cl1Bv | 101.8 (2) | Cl1Avii—Cl1A—Ca1xiii | 51.7 (10) |
Cl1Avii—Ca4—Cl1Bv | 67.4 (2) | Ca5—Cl1A—Ca1xiii | 88.0 (2) |
Cl1Bvii—Ca4—Cl1Bv | 12.5 (2) | Ca4vii—Cl1A—Ca1xiii | 87.58 (19) |
O8vi—Ca4—Cl1Bv | 98.43 (19) | Ca1i—Cl1A—Ca1xiii | 167.3 (2) |
P2v—Ca4—Cl1Bv | 85.45 (14) | Cl1Avii—Cl1A—Ca4 | 51.1 (9) |
O5v—Ca4—Cl1A | 134.1 (3) | Ca5—Cl1A—Ca4 | 87.92 (19) |
O6vi—Ca4—Cl1A | 63.5 (2) | Ca4vii—Cl1A—Ca4 | 167.4 (3) |
O11vi—Ca4—Cl1A | 139.0 (2) | Ca1i—Cl1A—Ca4 | 87.46 (19) |
O4v—Ca4—Cl1A | 103.3 (2) | Ca1xiii—Cl1A—Ca4 | 83.43 (16) |
O12—Ca4—Cl1A | 65.8 (2) | Cl1Avii—Cl1A—Ca5vii | 47.4 (10) |
Cl1Avii—Ca4—Cl1A | 12.6 (3) | Ca5—Cl1A—Ca5vii | 168.0 (3) |
Cl1Bvii—Ca4—Cl1A | 67.6 (2) | Ca4vii—Cl1A—Ca5vii | 87.11 (19) |
O8vi—Ca4—Cl1A | 97.70 (19) | Ca1i—Cl1A—Ca5vii | 87.1 (2) |
P2v—Ca4—Cl1A | 86.10 (14) | Ca1xiii—Cl1A—Ca5vii | 83.08 (16) |
Cl1Bv—Ca4—Cl1A | 80.01 (6) | Ca4—Cl1A—Ca5vii | 83.05 (16) |
O5v—Ca4—P3v | 22.45 (7) | Cl1Bx—Cl1B—Ca1i | 119.3 (11) |
O6vi—Ca4—P3v | 79.60 (19) | Cl1Bx—Cl1B—Ca4vii | 118.4 (11) |
O11vi—Ca4—P3v | 78.20 (19) | Ca1i—Cl1B—Ca4vii | 100.8 (2) |
O4v—Ca4—P3v | 94.41 (16) | Cl1Bx—Cl1B—Ca5 | 114.6 (11) |
O12—Ca4—P3v | 95.34 (17) | Ca1i—Cl1B—Ca5 | 100.3 (2) |
Cl1Avii—Ca4—P3v | 152.41 (18) | Ca4vii—Cl1B—Ca5 | 100.1 (2) |
Cl1Bvii—Ca4—P3v | 152.36 (18) | Cl1Bx—Cl1B—Ca5x | 52.4 (9) |
O8vi—Ca4—P3v | 82.15 (6) | Ca1i—Cl1B—Ca5x | 88.0 (2) |
P2v—Ca4—P3v | 92.82 (3) | Ca4vii—Cl1B—Ca5x | 87.95 (19) |
Cl1Bv—Ca4—P3v | 139.91 (16) | Ca5—Cl1B—Ca5x | 167.0 (2) |
Cl1A—Ca4—P3v | 139.93 (16) | Cl1Bx—Cl1B—Ca4ii | 49.1 (9) |
O2vi—Ca5—O1viii | 87.3 (3) | Ca1i—Cl1B—Ca4ii | 87.63 (19) |
O2vi—Ca5—O10viii | 87.3 (3) | Ca4vii—Cl1B—Ca4ii | 167.5 (2) |
O1viii—Ca5—O10viii | 133.23 (11) | Ca5—Cl1B—Ca4ii | 87.19 (19) |
O2vi—Ca5—O11ix | 74.8 (2) | Ca5x—Cl1B—Ca4ii | 83.18 (16) |
O1viii—Ca5—O11ix | 82.2 (3) | Cl1Bx—Cl1B—Ca1viii | 48.4 (9) |
O10viii—Ca5—O11ix | 140.0 (3) | Ca1i—Cl1B—Ca1viii | 167.7 (3) |
O2vi—Ca5—O6vi | 76.1 (2) | Ca4vii—Cl1B—Ca1viii | 87.47 (19) |
O1viii—Ca5—O6vi | 140.0 (3) | Ca5—Cl1B—Ca1viii | 87.07 (19) |
O10viii—Ca5—O6vi | 82.7 (3) | Ca5x—Cl1B—Ca1viii | 83.13 (16) |
O11ix—Ca5—O6vi | 58.60 (10) | Ca4ii—Cl1B—Ca1viii | 82.82 (16) |
O2vi—Ca5—Cl1A | 143.3 (3) |
Symmetry codes: (i) −x+1, −y+2, −z; (ii) x, y+1, z; (iii) x+1, y+1, z; (iv) x+1, y, z; (v) x, y−1, z; (vi) −x+1, y−1/2, −z+1/2; (vii) −x, −y+1, −z; (viii) x−1, y, z; (ix) −x+1, y+1/2, −z+1/2; (x) −x, −y+2, −z; (xi) −x+2, y−1/2, −z+1/2; (xii) −x+2, y+1/2, −z+1/2; (xiii) x−1, y−1, z; (xiv) x, −y+5/2, z+1/2. |
Ca5ClO12P3 | F(000) = 1032 |
Mr = 520.76 | Dx = 3.193 Mg m−3 |
Monoclinic, P21/c | Mo Kα radiation, λ = 0.7107 Å |
Hall symbol: -P 2ybc | Cell parameters from 1987 reflections |
a = 9.6307 (4) Å | θ = 3.3–27.6° |
b = 6.7425 (3) Å | µ = 3.23 mm−1 |
c = 19.2602 (7) Å | T = 100 K |
β = 119.969 (1)° | Prism, colourless |
V = 1083.44 (8) Å3 | 0.25 × 0.12 × 0.05 mm |
Z = 4 |
BRUKER APPEX-II CCD diffractometer | 2216 independent reflections |
Radiation source: fine-focus sealed tube | 1444 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.027 |
ω and phi scans | θmax = 26.4°, θmin = 2.4° |
Absorption correction: multi-scan BRUKER SADABS | h = −12→10 |
Tmin = 0.806, Tmax = 1 | k = 0→8 |
14216 measured reflections | l = 0→24 |
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.039 | w = 1/[σ2(Fo2) + (0.0303P)2 + 6.853P] where P = (Fo2 + 2Fc2)/3 |
wR(F2) = 0.095 | (Δ/σ)max < 0.001 |
S = 1.15 | Δρmax = 1.03 e Å−3 |
2216 reflections | Δρmin = −0.66 e Å−3 |
130 parameters | Extinction correction: SHELXL, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
0 restraints | Extinction coefficient: 0.0099 (6) |
Ca5ClO12P3 | V = 1083.44 (8) Å3 |
Mr = 520.76 | Z = 4 |
Monoclinic, P21/c | Mo Kα radiation |
a = 9.6307 (4) Å | µ = 3.23 mm−1 |
b = 6.7425 (3) Å | T = 100 K |
c = 19.2602 (7) Å | 0.25 × 0.12 × 0.05 mm |
β = 119.969 (1)° |
BRUKER APPEX-II CCD diffractometer | 2216 independent reflections |
Absorption correction: multi-scan BRUKER SADABS | 1444 reflections with I > 2σ(I) |
Tmin = 0.806, Tmax = 1 | Rint = 0.027 |
14216 measured reflections |
R[F2 > 2σ(F2)] = 0.039 | 130 parameters |
wR(F2) = 0.095 | 0 restraints |
S = 1.15 | Δρmax = 1.03 e Å−3 |
2216 reflections | Δρmin = −0.66 e Å−3 |
Geometry. All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell s.u.'s are taken into account individually in the estimation of s.u.'s in distances, angles and torsion angles; correlations between s.u.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > 2σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Ca1 | 0.74539 (9) | 1.25015 (14) | 0.00299 (5) | 0.0058 (2) | |
Ca2 | 0.66663 (10) | 0.99471 (11) | 0.16666 (5) | 0.0048 (2) | |
Ca3 | 0.66673 (10) | 0.50152 (11) | 0.16669 (5) | 0.0084 (2) | |
Ca4 | 0.26060 (9) | 0.25007 (14) | 0.12728 (5) | 0.0058 (2) | |
Ca5 | 0.00605 (9) | 0.75023 (14) | 0.13030 (5) | 0.0059 (2) | |
O1 | 0.9133 (4) | 1.0668 (5) | 0.13303 (18) | 0.0102 (2) | |
O2 | 0.8721 (3) | 1.2502 (5) | 0.23263 (17) | 0.0102 (2) | |
O3 | 0.5929 (3) | 1.2500 (5) | 0.06386 (17) | 0.0102 (2) | |
O4 | 0.3530 (4) | 1.0668 (5) | 0.04338 (18) | 0.0102 (2) | |
O5 | 0.5349 (3) | 1.2500 (5) | 0.20360 (17) | 0.0102 (2) | |
O6 | 0.7337 (4) | 1.0663 (5) | 0.32341 (18) | 0.0102 (2) | |
O7 | 0.6559 (3) | 0.7504 (5) | 0.07428 (17) | 0.0102 (2) | |
O8 | 0.8514 (3) | 0.7506 (5) | 0.25364 (17) | 0.0102 (2) | |
O9 | 0.4929 (3) | 0.7499 (5) | 0.17220 (17) | 0.0102 (2) | |
O10 | 0.9131 (4) | 0.4337 (5) | 0.13308 (18) | 0.0102 (2) | |
O11 | 0.7338 (4) | 0.4333 (5) | 0.32349 (18) | 0.0102 (2) | |
O12 | 0.3528 (4) | 0.4337 (5) | 0.04323 (18) | 0.0102 (2) | |
P1 | 0.96721 (11) | 1.25005 (18) | 0.18741 (6) | 0.0047 (2) | |
P2 | 0.40765 (12) | 1.25027 (17) | 0.01642 (6) | 0.0047 (2) | |
P3 | 0.62512 (11) | 1.24988 (18) | 0.29616 (6) | 0.0047 (2) | |
Cl1A | −0.0019 (3) | 0.5600 (4) | 0.00045 (15) | 0.0160 (4) | 0.496 (2) |
Cl1B | 0.0017 (3) | 0.9433 (4) | −0.00051 (15) | 0.0160 (4) | 0.504 (2) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Ca1 | 0.0059 (4) | 0.0055 (4) | 0.0067 (4) | −0.0003 (3) | 0.0037 (3) | 0.0001 (4) |
Ca2 | 0.0049 (4) | 0.0054 (5) | 0.0046 (4) | 0.0015 (3) | 0.0026 (3) | −0.0007 (3) |
Ca3 | 0.0102 (4) | 0.0033 (5) | 0.0105 (4) | 0.0015 (3) | 0.0043 (4) | −0.0009 (3) |
Ca4 | 0.0046 (4) | 0.0058 (4) | 0.0058 (4) | 0.0002 (3) | 0.0017 (3) | 0.0002 (4) |
Ca5 | 0.0064 (4) | 0.0057 (4) | 0.0050 (4) | −0.0001 (4) | 0.0024 (3) | −0.0004 (3) |
O1 | 0.0093 (4) | 0.0116 (5) | 0.0092 (4) | 0.0003 (4) | 0.0043 (4) | −0.0002 (4) |
O2 | 0.0093 (4) | 0.0116 (5) | 0.0092 (4) | 0.0003 (4) | 0.0043 (4) | −0.0002 (4) |
O3 | 0.0093 (4) | 0.0116 (5) | 0.0092 (4) | 0.0003 (4) | 0.0043 (4) | −0.0002 (4) |
O4 | 0.0093 (4) | 0.0116 (5) | 0.0092 (4) | 0.0003 (4) | 0.0043 (4) | −0.0002 (4) |
O5 | 0.0093 (4) | 0.0116 (5) | 0.0092 (4) | 0.0003 (4) | 0.0043 (4) | −0.0002 (4) |
O6 | 0.0093 (4) | 0.0116 (5) | 0.0092 (4) | 0.0003 (4) | 0.0043 (4) | −0.0002 (4) |
O7 | 0.0093 (4) | 0.0116 (5) | 0.0092 (4) | 0.0003 (4) | 0.0043 (4) | −0.0002 (4) |
O8 | 0.0093 (4) | 0.0116 (5) | 0.0092 (4) | 0.0003 (4) | 0.0043 (4) | −0.0002 (4) |
O9 | 0.0093 (4) | 0.0116 (5) | 0.0092 (4) | 0.0003 (4) | 0.0043 (4) | −0.0002 (4) |
O10 | 0.0093 (4) | 0.0116 (5) | 0.0092 (4) | 0.0003 (4) | 0.0043 (4) | −0.0002 (4) |
O11 | 0.0093 (4) | 0.0116 (5) | 0.0092 (4) | 0.0003 (4) | 0.0043 (4) | −0.0002 (4) |
O12 | 0.0093 (4) | 0.0116 (5) | 0.0092 (4) | 0.0003 (4) | 0.0043 (4) | −0.0002 (4) |
P1 | 0.0039 (5) | 0.0059 (5) | 0.0040 (5) | 0.0006 (4) | 0.0017 (4) | −0.0001 (4) |
P2 | 0.0043 (4) | 0.0058 (5) | 0.0041 (5) | −0.0001 (4) | 0.0021 (4) | −0.0002 (4) |
P3 | 0.0037 (4) | 0.0057 (5) | 0.0043 (4) | −0.0003 (4) | 0.0017 (4) | 0.0002 (4) |
Cl1A | 0.0080 (6) | 0.0313 (10) | 0.0088 (6) | 0.0006 (10) | 0.0042 (5) | 0.0004 (11) |
Cl1B | 0.0080 (6) | 0.0313 (10) | 0.0088 (6) | 0.0006 (10) | 0.0042 (5) | 0.0004 (11) |
Ca1—O3 | 2.291 (3) | Ca5—Cl1Bx | 3.215 (3) |
Ca1—O12i | 2.322 (3) | Ca5—Cl1Avii | 3.258 (3) |
Ca1—O4i | 2.328 (3) | Ca5—P1vi | 3.3896 (12) |
Ca1—O1 | 2.524 (3) | O1—P1 | 1.533 (3) |
Ca1—O10ii | 2.525 (3) | O1—Ca5iv | 2.325 (3) |
Ca1—Cl1Bi | 2.784 (3) | O2—P1 | 1.547 (3) |
Ca1—Cl1Ai | 2.812 (3) | O2—Ca5ix | 2.292 (3) |
Ca1—O9i | 2.986 (3) | O2—Ca3ii | 2.427 (3) |
Ca1—P1 | 3.0983 (12) | O3—P2 | 1.546 (3) |
Ca1—Cl1Aiii | 3.226 (3) | O3—Ca3ii | 2.428 (3) |
Ca1—Cl1Biv | 3.248 (3) | O4—P2 | 1.533 (3) |
Ca1—P2 | 3.3893 (12) | O4—Ca1i | 2.328 (3) |
Ca2—O8 | 2.388 (3) | O4—Ca4ii | 2.523 (3) |
Ca2—O7 | 2.389 (3) | O5—P3 | 1.545 (3) |
Ca2—O9 | 2.390 (3) | O5—Ca4ii | 2.294 (3) |
Ca2—O5 | 2.445 (3) | O5—Ca3ii | 2.428 (3) |
Ca2—O3 | 2.446 (3) | O6—P3 | 1.534 (3) |
Ca2—O2 | 2.447 (3) | O6—Ca4ix | 2.324 (3) |
Ca2—O6 | 2.796 (3) | O6—Ca5ix | 2.526 (3) |
Ca2—O4 | 2.799 (3) | O7—P2i | 1.535 (3) |
Ca2—O1 | 2.799 (3) | O7—Ca5iv | 2.983 (3) |
Ca2—P3 | 3.2152 (13) | O8—P1xi | 1.536 (3) |
Ca2—P1 | 3.2168 (13) | O8—Ca4ix | 2.983 (3) |
Ca2—P2 | 3.2176 (13) | O9—P3vi | 1.535 (3) |
Ca3—O9 | 2.407 (3) | O9—Ca1i | 2.986 (3) |
Ca3—O7 | 2.410 (3) | O10—P1v | 1.534 (3) |
Ca3—O8 | 2.411 (3) | O10—Ca5iv | 2.326 (3) |
Ca3—O2v | 2.427 (3) | O10—Ca1v | 2.525 (3) |
Ca3—O5v | 2.428 (3) | O11—P3v | 1.533 (3) |
Ca3—O3v | 2.428 (3) | O11—Ca4ix | 2.327 (3) |
Ca3—O10 | 2.791 (3) | O11—Ca5vi | 2.523 (3) |
Ca3—O11 | 2.793 (3) | O12—P2v | 1.532 (3) |
Ca3—O12 | 2.796 (3) | O12—Ca1i | 2.322 (3) |
Ca3—P1v | 3.2022 (13) | P1—O10ii | 1.534 (3) |
Ca3—P3v | 3.2026 (13) | P1—O8xii | 1.536 (3) |
Ca3—P2v | 3.2027 (13) | P1—Ca3ii | 3.2022 (13) |
Ca4—O5v | 2.294 (3) | P1—Ca5ix | 3.3896 (12) |
Ca4—O6vi | 2.324 (3) | P2—O12ii | 1.532 (3) |
Ca4—O11vi | 2.327 (3) | P2—O7i | 1.535 (3) |
Ca4—O4v | 2.523 (3) | P2—Ca4ii | 3.0961 (12) |
Ca4—O12 | 2.526 (3) | P2—Ca3ii | 3.2027 (13) |
Ca4—Cl1Avii | 2.789 (3) | P3—O11ii | 1.533 (3) |
Ca4—Cl1Bvii | 2.807 (3) | P3—O9ix | 1.535 (3) |
Ca4—O8vi | 2.983 (3) | P3—Ca5ix | 3.0980 (12) |
Ca4—P2v | 3.0961 (12) | P3—Ca3ii | 3.2026 (13) |
Ca4—Cl1Bv | 3.228 (3) | P3—Ca4ii | 3.3906 (12) |
Ca4—Cl1A | 3.249 (3) | Cl1A—Cl1Avii | 0.810 (5) |
Ca4—P3v | 3.3906 (12) | Cl1A—Ca4vii | 2.789 (3) |
Ca5—O2vi | 2.292 (3) | Cl1A—Ca1i | 2.812 (3) |
Ca5—O1viii | 2.325 (3) | Cl1A—Ca1xiii | 3.226 (3) |
Ca5—O10viii | 2.326 (3) | Cl1A—Ca5vii | 3.258 (3) |
Ca5—O11ix | 2.523 (3) | Cl1B—Cl1Bx | 0.767 (5) |
Ca5—O6vi | 2.526 (3) | Cl1B—Ca1i | 2.784 (3) |
Ca5—Cl1A | 2.777 (3) | Cl1B—Ca4vii | 2.807 (3) |
Ca5—Cl1B | 2.817 (3) | Cl1B—Ca5x | 3.215 (3) |
Ca5—O7viii | 2.983 (3) | Cl1B—Ca4ii | 3.228 (3) |
Ca5—P3vi | 3.0980 (12) | Cl1B—Ca1viii | 3.248 (3) |
O3—Ca1—O12i | 87.37 (11) | O1viii—Ca5—Cl1A | 127.32 (10) |
O3—Ca1—O4i | 87.35 (11) | O10viii—Ca5—Cl1A | 76.06 (9) |
O12i—Ca1—O4i | 133.32 (10) | O11ix—Ca5—Cl1A | 96.86 (9) |
O3—Ca1—O1 | 75.44 (10) | O6vi—Ca5—Cl1A | 70.57 (9) |
O12i—Ca1—O1 | 140.05 (11) | O2vi—Ca5—Cl1B | 143.19 (10) |
O4i—Ca1—O1 | 82.37 (11) | O1viii—Ca5—Cl1B | 76.22 (9) |
O3—Ca1—O10ii | 75.42 (10) | O10viii—Ca5—Cl1B | 127.64 (10) |
O12i—Ca1—O10ii | 82.34 (11) | O11ix—Ca5—Cl1B | 70.00 (9) |
O4i—Ca1—O10ii | 140.07 (11) | O6vi—Ca5—Cl1B | 96.39 (9) |
O1—Ca1—O10ii | 58.67 (9) | Cl1A—Ca5—Cl1B | 55.02 (6) |
O3—Ca1—Cl1Bi | 142.96 (10) | O2vi—Ca5—O7viii | 104.61 (9) |
O12i—Ca1—Cl1Bi | 128.02 (9) | O1viii—Ca5—O7viii | 68.29 (10) |
O4i—Ca1—Cl1Bi | 75.83 (9) | O10viii—Ca5—O7viii | 68.29 (10) |
O1—Ca1—Cl1Bi | 69.83 (9) | O11ix—Ca5—O7viii | 150.61 (10) |
O10ii—Ca1—Cl1Bi | 96.62 (9) | O6vi—Ca5—O7viii | 150.55 (10) |
O3—Ca1—Cl1Ai | 143.83 (10) | Cl1A—Ca5—O7viii | 99.02 (8) |
O12i—Ca1—Cl1Ai | 76.56 (9) | Cl1B—Ca5—O7viii | 99.63 (8) |
O4i—Ca1—Cl1Ai | 127.08 (9) | O2vi—Ca5—P3vi | 70.31 (7) |
O1—Ca1—Cl1Ai | 96.39 (9) | O1viii—Ca5—P3vi | 110.86 (8) |
O10ii—Ca1—Cl1Ai | 70.51 (9) | O10viii—Ca5—P3vi | 110.82 (8) |
Cl1Bi—Ca1—Cl1Ai | 55.01 (6) | O11ix—Ca5—P3vi | 29.45 (7) |
O3—Ca1—O9i | 104.53 (9) | O6vi—Ca5—P3vi | 29.48 (7) |
O12i—Ca1—O9i | 68.33 (10) | Cl1A—Ca5—P3vi | 85.46 (6) |
O4i—Ca1—O9i | 68.32 (10) | Cl1B—Ca5—P3vi | 84.87 (6) |
O1—Ca1—O9i | 150.59 (10) | O7viii—Ca5—P3vi | 174.93 (6) |
O10ii—Ca1—O9i | 150.58 (10) | O2vi—Ca5—Cl1Bx | 134.07 (10) |
Cl1Bi—Ca1—O9i | 99.54 (8) | O1viii—Ca5—Cl1Bx | 64.37 (9) |
Cl1Ai—Ca1—O9i | 99.31 (8) | O10viii—Ca5—Cl1Bx | 138.43 (9) |
O3—Ca1—P1 | 70.40 (8) | O11ix—Ca5—Cl1Bx | 66.00 (8) |
O12i—Ca1—P1 | 110.82 (8) | O6vi—Ca5—Cl1Bx | 102.92 (8) |
O4i—Ca1—P1 | 110.80 (8) | Cl1A—Ca5—Cl1Bx | 67.50 (8) |
O1—Ca1—P1 | 29.44 (7) | Cl1B—Ca5—Cl1Bx | 12.50 (9) |
O10ii—Ca1—P1 | 29.48 (7) | O7viii—Ca5—Cl1Bx | 97.78 (8) |
Cl1Bi—Ca1—P1 | 84.92 (6) | P3vi—Ca5—Cl1Bx | 86.10 (5) |
Cl1Ai—Ca1—P1 | 85.20 (6) | O2vi—Ca5—Cl1Avii | 133.77 (10) |
O9i—Ca1—P1 | 174.93 (6) | O1viii—Ca5—Cl1Avii | 138.63 (9) |
O3—Ca1—Cl1Aiii | 133.56 (10) | O10viii—Ca5—Cl1Avii | 64.69 (9) |
O12i—Ca1—Cl1Aiii | 64.25 (9) | O11ix—Ca5—Cl1Avii | 102.31 (8) |
O4i—Ca1—Cl1Aiii | 138.96 (9) | O6vi—Ca5—Cl1Avii | 65.46 (8) |
O1—Ca1—Cl1Aiii | 102.59 (9) | Cl1A—Ca5—Cl1Avii | 12.45 (10) |
O10ii—Ca1—Cl1Aiii | 65.44 (8) | Cl1B—Ca5—Cl1Avii | 67.45 (8) |
Cl1Bi—Ca1—Cl1Aiii | 68.29 (8) | O7viii—Ca5—Cl1Avii | 98.37 (8) |
Cl1Ai—Ca1—Cl1Aiii | 13.28 (9) | P3vi—Ca5—Cl1Avii | 85.49 (5) |
O9i—Ca1—Cl1Aiii | 98.20 (8) | Cl1Bx—Ca5—Cl1Avii | 79.94 (6) |
P1—Ca1—Cl1Aiii | 85.65 (5) | O2vi—Ca5—P1vi | 22.55 (7) |
O3—Ca1—Cl1Biv | 134.30 (10) | O1viii—Ca5—P1vi | 78.94 (8) |
O12i—Ca1—Cl1Biv | 138.19 (9) | O10viii—Ca5—P1vi | 78.85 (8) |
O4i—Ca1—Cl1Biv | 64.85 (9) | O11ix—Ca5—P1vi | 94.96 (7) |
O1—Ca1—Cl1Biv | 65.90 (8) | O6vi—Ca5—P1vi | 94.91 (7) |
O10ii—Ca1—Cl1Biv | 102.52 (9) | Cl1A—Ca5—P1vi | 152.39 (7) |
Cl1Bi—Ca1—Cl1Biv | 11.65 (10) | Cl1B—Ca5—P1vi | 152.36 (7) |
Cl1Ai—Ca1—Cl1Biv | 66.65 (8) | O7viii—Ca5—P1vi | 82.06 (6) |
O9i—Ca1—Cl1Biv | 98.03 (8) | P3vi—Ca5—P1vi | 92.86 (3) |
P1—Ca1—Cl1Biv | 85.85 (5) | Cl1Bx—Ca5—P1vi | 139.97 (6) |
Cl1Aiii—Ca1—Cl1Biv | 79.94 (6) | Cl1Avii—Ca5—P1vi | 139.95 (6) |
O3—Ca1—P2 | 22.52 (7) | P1—O1—Ca5iv | 138.83 (18) |
O12i—Ca1—P2 | 78.83 (8) | P1—O1—Ca1 | 96.53 (15) |
O4i—Ca1—P2 | 78.89 (8) | Ca5iv—O1—Ca1 | 119.36 (12) |
O1—Ca1—P2 | 95.05 (7) | P1—O1—Ca2 | 91.07 (13) |
O10ii—Ca1—P2 | 94.97 (7) | Ca5iv—O1—Ca2 | 103.05 (11) |
Cl1Bi—Ca1—P2 | 151.95 (7) | Ca1—O1—Ca2 | 96.75 (10) |
Cl1Ai—Ca1—P2 | 152.81 (6) | P1—O2—Ca5ix | 122.84 (16) |
O9i—Ca1—P2 | 82.01 (6) | P1—O2—Ca3ii | 105.23 (16) |
P1—Ca1—P2 | 92.92 (3) | Ca5ix—O2—Ca3ii | 114.66 (13) |
Cl1Aiii—Ca1—P2 | 139.55 (6) | P1—O2—Ca2 | 105.07 (16) |
Cl1Biv—Ca1—P2 | 140.37 (6) | Ca5ix—O2—Ca2 | 114.47 (13) |
O8—Ca2—O7 | 77.70 (11) | Ca3ii—O2—Ca2 | 89.04 (10) |
O8—Ca2—O9 | 77.62 (11) | P2—O3—Ca1 | 122.89 (16) |
O7—Ca2—O9 | 77.67 (11) | P2—O3—Ca3ii | 105.21 (16) |
O8—Ca2—O5 | 126.45 (10) | Ca1—O3—Ca3ii | 114.56 (13) |
O7—Ca2—O5 | 150.05 (10) | P2—O3—Ca2 | 105.18 (16) |
O9—Ca2—O5 | 89.82 (11) | Ca1—O3—Ca2 | 114.43 (13) |
O8—Ca2—O3 | 150.00 (10) | Ca3ii—O3—Ca2 | 89.02 (10) |
O7—Ca2—O3 | 89.72 (11) | P2—O4—Ca1i | 138.91 (18) |
O9—Ca2—O3 | 126.55 (10) | P2—O4—Ca4ii | 96.46 (15) |
O5—Ca2—O3 | 75.95 (10) | Ca1i—O4—Ca4ii | 119.29 (12) |
O8—Ca2—O2 | 89.71 (11) | P2—O4—Ca2 | 91.14 (13) |
O7—Ca2—O2 | 126.51 (10) | Ca1i—O4—Ca2 | 103.06 (11) |
O9—Ca2—O2 | 149.96 (10) | Ca4ii—O4—Ca2 | 96.79 (10) |
O5—Ca2—O2 | 75.87 (10) | P3—O5—Ca4ii | 122.91 (16) |
O3—Ca2—O2 | 75.96 (10) | P3—O5—Ca3ii | 105.29 (16) |
O8—Ca2—O6 | 70.87 (10) | Ca4ii—O5—Ca3ii | 114.56 (13) |
O7—Ca2—O6 | 145.50 (11) | P3—O5—Ca2 | 105.13 (16) |
O9—Ca2—O6 | 81.98 (10) | Ca4ii—O5—Ca2 | 114.35 (13) |
O5—Ca2—O6 | 55.80 (9) | Ca3ii—O5—Ca2 | 89.05 (10) |
O3—Ca2—O6 | 124.73 (10) | P3—O6—Ca4ix | 138.84 (18) |
O2—Ca2—O6 | 68.09 (9) | P3—O6—Ca5ix | 96.40 (15) |
O8—Ca2—O4 | 145.59 (11) | Ca4ix—O6—Ca5ix | 119.32 (13) |
O7—Ca2—O4 | 82.02 (10) | P3—O6—Ca2 | 91.12 (14) |
O9—Ca2—O4 | 71.03 (10) | Ca4ix—O6—Ca2 | 103.20 (11) |
O5—Ca2—O4 | 68.14 (9) | Ca5ix—O6—Ca2 | 96.86 (10) |
O3—Ca2—O4 | 55.75 (9) | P2i—O7—Ca2 | 133.9 (2) |
O2—Ca2—O4 | 124.65 (10) | P2i—O7—Ca3 | 133.1 (2) |
O6—Ca2—O4 | 117.10 (9) | Ca2—O7—Ca3 | 87.72 (10) |
O8—Ca2—O1 | 82.00 (10) | P2i—O7—Ca5iv | 98.50 (13) |
O7—Ca2—O1 | 70.93 (10) | Ca2—O7—Ca5iv | 96.35 (10) |
O9—Ca2—O1 | 145.49 (10) | Ca3—O7—Ca5iv | 96.23 (10) |
O5—Ca2—O1 | 124.64 (10) | P1xi—O8—Ca2 | 133.93 (19) |
O3—Ca2—O1 | 68.11 (9) | P1xi—O8—Ca3 | 133.15 (19) |
O2—Ca2—O1 | 55.81 (9) | Ca2—O8—Ca3 | 87.72 (10) |
O6—Ca2—O1 | 117.05 (9) | P1xi—O8—Ca4ix | 98.41 (13) |
O4—Ca2—O1 | 117.03 (9) | Ca2—O8—Ca4ix | 96.38 (10) |
O8—Ca2—P3 | 99.35 (8) | Ca3—O8—Ca4ix | 96.24 (10) |
O7—Ca2—P3 | 166.17 (8) | P3vi—O9—Ca2 | 133.75 (19) |
O9—Ca2—P3 | 88.50 (8) | P3vi—O9—Ca3 | 133.37 (19) |
O5—Ca2—P3 | 27.63 (7) | Ca2—O9—Ca3 | 87.75 (10) |
O3—Ca2—P3 | 98.81 (8) | P3vi—O9—Ca1i | 98.34 (13) |
O2—Ca2—P3 | 66.56 (7) | Ca2—O9—Ca1i | 96.29 (10) |
O6—Ca2—P3 | 28.49 (7) | Ca3—O9—Ca1i | 96.25 (10) |
O4—Ca2—P3 | 93.75 (7) | P1v—O10—Ca5iv | 138.82 (18) |
O1—Ca2—P3 | 122.37 (7) | P1v—O10—Ca1v | 96.45 (15) |
O8—Ca2—P1 | 88.44 (8) | Ca5iv—O10—Ca1v | 119.32 (13) |
O7—Ca2—P1 | 99.37 (8) | P1v—O10—Ca3 | 90.73 (13) |
O9—Ca2—P1 | 166.06 (8) | Ca5iv—O10—Ca3 | 103.68 (11) |
O5—Ca2—P1 | 98.77 (8) | Ca1v—O10—Ca3 | 96.55 (10) |
O3—Ca2—P1 | 66.62 (7) | P3v—O11—Ca4ix | 138.88 (17) |
O2—Ca2—P1 | 27.67 (7) | P3v—O11—Ca5vi | 96.54 (15) |
O6—Ca2—P1 | 93.73 (7) | Ca4ix—O11—Ca5vi | 119.24 (13) |
O4—Ca2—P1 | 122.37 (7) | P3v—O11—Ca3 | 90.70 (13) |
O1—Ca2—P1 | 28.45 (7) | Ca4ix—O11—Ca3 | 103.60 (11) |
P3—Ca2—P1 | 94.02 (3) | Ca5vi—O11—Ca3 | 96.57 (10) |
O8—Ca2—P2 | 166.19 (8) | P2v—O12—Ca1i | 139.02 (18) |
O7—Ca2—P2 | 88.49 (8) | P2v—O12—Ca4 | 96.37 (15) |
O9—Ca2—P2 | 99.47 (8) | Ca1i—O12—Ca4 | 119.31 (12) |
O5—Ca2—P2 | 66.61 (7) | P2v—O12—Ca3 | 90.60 (13) |
O3—Ca2—P2 | 27.63 (7) | Ca1i—O12—Ca3 | 103.67 (11) |
O2—Ca2—P2 | 98.78 (8) | Ca4—O12—Ca3 | 96.44 (10) |
O6—Ca2—P2 | 122.41 (7) | O1—P1—O10ii | 107.49 (16) |
O4—Ca2—P2 | 28.45 (7) | O1—P1—O8xii | 112.26 (18) |
O1—Ca2—P2 | 93.73 (7) | O10ii—P1—O8xii | 112.07 (18) |
P3—Ca2—P2 | 94.03 (3) | O1—P1—O2 | 106.94 (18) |
P1—Ca2—P2 | 94.03 (3) | O10ii—P1—O2 | 106.77 (18) |
O9—Ca3—O7 | 76.92 (10) | O8xii—P1—O2 | 110.99 (16) |
O9—Ca3—O8 | 76.87 (10) | O1—P1—Ca1 | 54.03 (12) |
O7—Ca3—O8 | 76.86 (10) | O10ii—P1—Ca1 | 54.07 (12) |
O9—Ca3—O2v | 149.97 (10) | O8xii—P1—Ca1 | 136.53 (12) |
O7—Ca3—O2v | 126.58 (10) | O2—P1—Ca1 | 112.48 (11) |
O8—Ca3—O2v | 89.84 (11) | O1—P1—Ca3ii | 111.41 (12) |
O9—Ca3—O5v | 89.78 (11) | O10ii—P1—Ca3ii | 60.64 (11) |
O7—Ca3—O5v | 150.06 (10) | O8xii—P1—Ca3ii | 135.58 (13) |
O8—Ca3—O5v | 126.53 (10) | O2—P1—Ca3ii | 46.99 (12) |
O2v—Ca3—O5v | 76.57 (10) | Ca1—P1—Ca3ii | 78.13 (3) |
O9—Ca3—O3v | 126.52 (11) | O1—P1—Ca2 | 60.47 (11) |
O7—Ca3—O3v | 89.83 (11) | O10ii—P1—Ca2 | 111.65 (12) |
O8—Ca3—O3v | 150.09 (10) | O8xii—P1—Ca2 | 135.53 (13) |
O2v—Ca3—O3v | 76.65 (10) | O2—P1—Ca2 | 47.26 (12) |
O5v—Ca3—O3v | 76.60 (10) | Ca1—P1—Ca2 | 78.19 (3) |
O9—Ca3—O10 | 144.54 (11) | Ca3ii—P1—Ca2 | 64.33 (3) |
O7—Ca3—O10 | 70.80 (10) | O1—P1—Ca5ix | 122.18 (12) |
O8—Ca3—O10 | 81.81 (10) | O10ii—P1—Ca5ix | 122.02 (12) |
O2v—Ca3—O10 | 56.07 (9) | O8xii—P1—Ca5ix | 76.37 (11) |
O5v—Ca3—O10 | 125.65 (10) | Ca1—P1—Ca5ix | 147.10 (4) |
O3v—Ca3—O10 | 68.46 (9) | Ca3ii—P1—Ca5ix | 74.06 (3) |
O9—Ca3—O11 | 81.79 (10) | Ca2—P1—Ca5ix | 74.15 (3) |
O7—Ca3—O11 | 144.54 (10) | O1—P1—Ca4iii | 80.22 (12) |
O8—Ca3—O11 | 70.84 (10) | O10ii—P1—Ca4iii | 80.33 (12) |
O2v—Ca3—O11 | 68.37 (9) | O8xii—P1—Ca4iii | 56.24 (11) |
O5v—Ca3—O11 | 55.98 (9) | O2—P1—Ca4iii | 167.23 (12) |
O3v—Ca3—O11 | 125.60 (10) | Ca1—P1—Ca4iii | 80.29 (3) |
O10—Ca3—O11 | 117.36 (9) | Ca3ii—P1—Ca4iii | 140.95 (4) |
O9—Ca3—O12 | 70.80 (10) | Ca2—P1—Ca4iii | 140.65 (4) |
O7—Ca3—O12 | 81.74 (10) | Ca5ix—P1—Ca4iii | 132.62 (3) |
O8—Ca3—O12 | 144.45 (10) | O12ii—P2—O4 | 107.62 (16) |
O2v—Ca3—O12 | 125.68 (10) | O12ii—P2—O7i | 112.16 (18) |
O5v—Ca3—O12 | 68.50 (9) | O4—P2—O7i | 111.94 (18) |
O3v—Ca3—O12 | 55.99 (9) | O12ii—P2—O3 | 106.98 (17) |
O10—Ca3—O12 | 117.33 (9) | O4—P2—O3 | 106.80 (18) |
O11—Ca3—O12 | 117.40 (9) | O7i—P2—O3 | 111.04 (16) |
O9—Ca3—P1v | 165.42 (8) | O12ii—P2—Ca4ii | 54.17 (12) |
O7—Ca3—P1v | 99.42 (8) | O4—P2—Ca4ii | 54.07 (12) |
O8—Ca3—P1v | 88.57 (8) | O7i—P2—Ca4ii | 136.45 (12) |
O2v—Ca3—P1v | 27.79 (7) | O3—P2—Ca4ii | 112.51 (11) |
O5v—Ca3—P1v | 99.54 (8) | O12ii—P2—Ca3ii | 60.82 (12) |
O3v—Ca3—P1v | 67.05 (7) | O4—P2—Ca3ii | 111.41 (12) |
O10—Ca3—P1v | 28.63 (7) | O7i—P2—Ca3ii | 135.86 (13) |
O11—Ca3—P1v | 94.11 (7) | O3—P2—Ca3ii | 47.03 (12) |
O12—Ca3—P1v | 123.04 (7) | Ca4ii—P2—Ca3ii | 78.19 (3) |
O9—Ca3—P3v | 88.51 (8) | O12ii—P2—Ca2 | 111.84 (12) |
O7—Ca3—P3v | 165.42 (8) | O4—P2—Ca2 | 60.42 (12) |
O8—Ca3—P3v | 99.44 (8) | O7i—P2—Ca2 | 135.31 (13) |
O2v—Ca3—P3v | 66.97 (7) | O3—P2—Ca2 | 47.19 (12) |
O5v—Ca3—P3v | 27.72 (7) | Ca4ii—P2—Ca2 | 78.21 (3) |
O3v—Ca3—P3v | 99.53 (8) | Ca3ii—P2—Ca2 | 64.31 (3) |
O10—Ca3—P3v | 123.04 (7) | O12ii—P2—Ca1 | 122.09 (12) |
O11—Ca3—P3v | 28.60 (7) | O4—P2—Ca1 | 122.06 (12) |
O12—Ca3—P3v | 94.18 (7) | O7i—P2—Ca1 | 76.45 (11) |
P1v—Ca3—P3v | 94.54 (3) | Ca4ii—P2—Ca1 | 147.10 (4) |
O9—Ca3—P2v | 99.37 (8) | Ca3ii—P2—Ca1 | 74.03 (3) |
O7—Ca3—P2v | 88.52 (8) | Ca2—P2—Ca1 | 74.11 (3) |
O8—Ca3—P2v | 165.37 (8) | O12ii—P2—Ca5x | 80.24 (12) |
O2v—Ca3—P2v | 99.61 (8) | O4—P2—Ca5x | 80.22 (12) |
O5v—Ca3—P2v | 67.04 (7) | O7i—P2—Ca5x | 56.18 (11) |
O3v—Ca3—P2v | 27.76 (7) | O3—P2—Ca5x | 167.22 (12) |
O10—Ca3—P2v | 94.16 (7) | Ca4ii—P2—Ca5x | 80.26 (3) |
O11—Ca3—P2v | 123.02 (7) | Ca3ii—P2—Ca5x | 141.03 (4) |
O12—Ca3—P2v | 28.58 (7) | Ca2—P2—Ca5x | 140.59 (4) |
P1v—Ca3—P2v | 94.60 (3) | Ca1—P2—Ca5x | 132.63 (3) |
P3v—Ca3—P2v | 94.55 (3) | O11ii—P3—O6 | 107.54 (16) |
O5v—Ca4—O6vi | 87.35 (11) | O11ii—P3—O9ix | 112.18 (18) |
O5v—Ca4—O11vi | 87.35 (11) | O6—P3—O9ix | 112.21 (18) |
O6vi—Ca4—O11vi | 133.23 (10) | O11ii—P3—O5 | 106.83 (18) |
O5v—Ca4—O4v | 75.44 (10) | O6—P3—O5 | 106.84 (18) |
O6vi—Ca4—O4v | 140.11 (11) | O9ix—P3—O5 | 110.93 (16) |
O11vi—Ca4—O4v | 82.39 (10) | O11ii—P3—Ca5ix | 54.01 (12) |
O5v—Ca4—O12 | 75.49 (10) | O6—P3—Ca5ix | 54.12 (12) |
O6vi—Ca4—O12 | 82.42 (10) | O9ix—P3—Ca5ix | 136.55 (12) |
O11vi—Ca4—O12 | 140.11 (11) | O5—P3—Ca5ix | 112.51 (11) |
O4v—Ca4—O12 | 58.68 (9) | O11ii—P3—Ca3ii | 60.70 (12) |
O5v—Ca4—Cl1Avii | 143.22 (10) | O6—P3—Ca3ii | 111.38 (12) |
O6vi—Ca4—Cl1Avii | 76.54 (9) | O9ix—P3—Ca3ii | 135.62 (13) |
O11vi—Ca4—Cl1Avii | 127.58 (10) | O5—P3—Ca3ii | 46.98 (12) |
O4v—Ca4—Cl1Avii | 96.05 (9) | Ca5ix—P3—Ca3ii | 78.15 (3) |
O12—Ca4—Cl1Avii | 69.80 (9) | O11ii—P3—Ca2 | 111.71 (12) |
O5v—Ca4—Cl1Bvii | 143.65 (10) | O6—P3—Ca2 | 60.39 (12) |
O6vi—Ca4—Cl1Bvii | 127.49 (9) | O9ix—P3—Ca2 | 135.38 (13) |
O11vi—Ca4—Cl1Bvii | 75.87 (9) | O5—P3—Ca2 | 47.24 (12) |
O4v—Ca4—Cl1Bvii | 70.59 (9) | Ca5ix—P3—Ca2 | 78.26 (3) |
O12—Ca4—Cl1Bvii | 97.01 (9) | Ca3ii—P3—Ca2 | 64.34 (3) |
Cl1Avii—Ca4—Cl1Bvii | 55.01 (6) | O11ii—P3—Ca4ii | 122.08 (13) |
O5v—Ca4—O8vi | 104.51 (9) | O6—P3—Ca4ii | 122.06 (13) |
O6vi—Ca4—O8vi | 68.18 (10) | O9ix—P3—Ca4ii | 76.32 (11) |
O11vi—Ca4—O8vi | 68.37 (10) | Ca5ix—P3—Ca4ii | 147.12 (4) |
O4v—Ca4—O8vi | 150.66 (11) | Ca3ii—P3—Ca4ii | 74.05 (3) |
O12—Ca4—O8vi | 150.50 (11) | Ca2—P3—Ca4ii | 74.12 (3) |
Cl1Avii—Ca4—O8vi | 99.84 (8) | O11ii—P3—Ca1xiv | 80.25 (12) |
Cl1Bvii—Ca4—O8vi | 98.93 (8) | O6—P3—Ca1xiv | 80.30 (12) |
O5v—Ca4—P2v | 70.41 (7) | O9ix—P3—Ca1xiv | 56.34 (11) |
O6vi—Ca4—P2v | 110.86 (8) | O5—P3—Ca1xiv | 167.27 (12) |
O11vi—Ca4—P2v | 110.85 (8) | Ca5ix—P3—Ca1xiv | 80.22 (3) |
O4v—Ca4—P2v | 29.47 (7) | Ca3ii—P3—Ca1xiv | 140.92 (4) |
O12—Ca4—P2v | 29.46 (7) | Ca2—P3—Ca1xiv | 140.64 (4) |
Cl1Avii—Ca4—P2v | 84.62 (6) | Ca4ii—P3—Ca1xiv | 132.66 (3) |
Cl1Bvii—Ca4—P2v | 85.60 (6) | Cl1Avii—Cl1A—Ca5 | 119.9 (4) |
O8vi—Ca4—P2v | 174.92 (6) | Cl1Avii—Cl1A—Ca4vii | 118.0 (4) |
O5v—Ca4—Cl1Bv | 133.80 (10) | Ca5—Cl1A—Ca4vii | 101.12 (8) |
O6vi—Ca4—Cl1Bv | 138.68 (9) | Cl1Avii—Cl1A—Ca1i | 113.8 (4) |
O11vi—Ca4—Cl1Bv | 64.81 (9) | Ca5—Cl1A—Ca1i | 100.46 (8) |
O4v—Ca4—Cl1Bv | 65.36 (8) | Ca4vii—Cl1A—Ca1i | 100.28 (8) |
O12—Ca4—Cl1Bv | 102.15 (9) | Cl1Avii—Cl1A—Ca1xiii | 52.9 (3) |
Cl1Avii—Ca4—Cl1Bv | 67.19 (8) | Ca5—Cl1A—Ca1xiii | 88.11 (7) |
Cl1Bvii—Ca4—Cl1Bv | 12.21 (10) | Ca4vii—Cl1A—Ca1xiii | 87.85 (7) |
O8vi—Ca4—Cl1Bv | 98.56 (8) | Ca1i—Cl1A—Ca1xiii | 166.72 (9) |
P2v—Ca4—Cl1Bv | 85.39 (5) | Cl1Avii—Cl1A—Ca4 | 49.3 (3) |
O5v—Ca4—Cl1A | 134.14 (10) | Ca5—Cl1A—Ca4 | 87.64 (7) |
O6vi—Ca4—Cl1A | 64.38 (9) | Ca4vii—Cl1A—Ca4 | 167.28 (10) |
O11vi—Ca4—Cl1A | 138.41 (9) | Ca1i—Cl1A—Ca4 | 87.00 (7) |
O4v—Ca4—Cl1A | 102.96 (9) | Ca1xiii—Cl1A—Ca4 | 83.20 (6) |
O12—Ca4—Cl1A | 66.01 (8) | Cl1Avii—Cl1A—Ca5vii | 47.6 (3) |
Cl1Avii—Ca4—Cl1A | 12.72 (10) | Ca5—Cl1A—Ca5vii | 167.55 (10) |
Cl1Bvii—Ca4—Cl1A | 67.70 (8) | Ca4vii—Cl1A—Ca5vii | 87.27 (7) |
O8vi—Ca4—Cl1A | 97.64 (8) | Ca1i—Cl1A—Ca5vii | 86.89 (6) |
P2v—Ca4—Cl1A | 86.18 (5) | Ca1xiii—Cl1A—Ca5vii | 82.99 (6) |
Cl1Bv—Ca4—Cl1A | 79.89 (6) | Ca4—Cl1A—Ca5vii | 82.69 (6) |
O5v—Ca4—P3v | 22.49 (7) | Cl1Bx—Cl1B—Ca1i | 121.2 (4) |
O6vi—Ca4—P3v | 78.85 (8) | Cl1Bx—Cl1B—Ca4vii | 117.0 (4) |
O11vi—Ca4—P3v | 78.84 (8) | Ca1i—Cl1B—Ca4vii | 100.52 (8) |
O4v—Ca4—P3v | 94.98 (7) | Cl1Bx—Cl1B—Ca5 | 114.8 (4) |
O12—Ca4—P3v | 95.05 (7) | Ca1i—Cl1B—Ca5 | 100.18 (8) |
Cl1Avii—Ca4—P3v | 152.52 (7) | Ca4vii—Cl1B—Ca5 | 99.68 (8) |
Cl1Bvii—Ca4—P3v | 152.24 (6) | Cl1Bx—Cl1B—Ca5x | 52.7 (3) |
O8vi—Ca4—P3v | 82.02 (6) | Ca1i—Cl1B—Ca5x | 88.20 (7) |
P2v—Ca4—P3v | 92.90 (3) | Ca4vii—Cl1B—Ca5x | 87.76 (7) |
Cl1Bv—Ca4—P3v | 140.03 (6) | Ca5—Cl1B—Ca5x | 167.50 (9) |
Cl1A—Ca4—P3v | 139.95 (6) | Cl1Bx—Cl1B—Ca4ii | 50.8 (4) |
O2vi—Ca5—O1viii | 87.45 (12) | Ca1i—Cl1B—Ca4ii | 87.95 (7) |
O2vi—Ca5—O10viii | 87.40 (12) | Ca4vii—Cl1B—Ca4ii | 167.79 (10) |
O1viii—Ca5—O10viii | 133.28 (10) | Ca5—Cl1B—Ca4ii | 87.33 (7) |
O2vi—Ca5—O11ix | 75.35 (10) | Ca5x—Cl1B—Ca4ii | 83.69 (6) |
O1viii—Ca5—O11ix | 82.42 (11) | Cl1Bx—Cl1B—Ca1viii | 47.2 (3) |
O10viii—Ca5—O11ix | 140.06 (11) | Ca1i—Cl1B—Ca1viii | 168.35 (10) |
O2vi—Ca5—O6vi | 75.32 (10) | Ca4vii—Cl1B—Ca1viii | 87.17 (7) |
O1viii—Ca5—O6vi | 140.13 (11) | Ca5—Cl1B—Ca1viii | 87.00 (7) |
O10viii—Ca5—O6vi | 82.35 (10) | Ca5x—Cl1B—Ca1viii | 83.33 (6) |
O11ix—Ca5—O6vi | 58.68 (9) | Ca4ii—Cl1B—Ca1viii | 83.19 (6) |
O2vi—Ca5—Cl1A | 143.63 (10) |
Symmetry codes: (i) −x+1, −y+2, −z; (ii) x, y+1, z; (iii) x+1, y+1, z; (iv) x+1, y, z; (v) x, y−1, z; (vi) −x+1, y−1/2, −z+1/2; (vii) −x, −y+1, −z; (viii) x−1, y, z; (ix) −x+1, y+1/2, −z+1/2; (x) −x, −y+2, −z; (xi) −x+2, y−1/2, −z+1/2; (xii) −x+2, y+1/2, −z+1/2; (xiii) x−1, y−1, z; (xiv) x, −y+5/2, z+1/2. |
Ca5ClO12P3 | F(000) = 1032 |
Mr = 520.76 | Dx = 3.19 Mg m−3 |
Monoclinic, P21/c | Mo Kα radiation, λ = 0.7107 Å |
Hall symbol: -P 2ybc | Cell parameters from 1997 reflections |
a = 9.6344 (3) Å | θ = 2.4–27.2° |
b = 6.7442 (2) Å | µ = 3.23 mm−1 |
c = 19.2656 (5) Å | T = 100 K |
β = 119.994 (1)° | Prism, colourless |
V = 1084.16 (5) Å3 | 0.29 × 0.12 × 0.10 mm |
Z = 4 |
BRUKER APPEX-II CCD diffractometer | 2213 independent reflections |
Radiation source: fine-focus sealed tube | 1431 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.030 |
ω and phi scans | θmax = 26.4°, θmin = 2.4° |
Absorption correction: multi-scan BRUKER SADABS | h = −12→10 |
Tmin = 0.482, Tmax = 1 | k = 0→8 |
12807 measured reflections | l = 0→23 |
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.038 | w = 1/[σ2(Fo2) + (0.038P)2 + 5.3396P] where P = (Fo2 + 2Fc2)/3 |
wR(F2) = 0.103 | (Δ/σ)max < 0.001 |
S = 1.15 | Δρmax = 1.01 e Å−3 |
2213 reflections | Δρmin = −0.6 e Å−3 |
130 parameters | Extinction correction: SHELXL, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
0 restraints | Extinction coefficient: 0.0309 (12) |
Ca5ClO12P3 | V = 1084.16 (5) Å3 |
Mr = 520.76 | Z = 4 |
Monoclinic, P21/c | Mo Kα radiation |
a = 9.6344 (3) Å | µ = 3.23 mm−1 |
b = 6.7442 (2) Å | T = 100 K |
c = 19.2656 (5) Å | 0.29 × 0.12 × 0.10 mm |
β = 119.994 (1)° |
BRUKER APPEX-II CCD diffractometer | 2213 independent reflections |
Absorption correction: multi-scan BRUKER SADABS | 1431 reflections with I > 2σ(I) |
Tmin = 0.482, Tmax = 1 | Rint = 0.030 |
12807 measured reflections |
R[F2 > 2σ(F2)] = 0.038 | 130 parameters |
wR(F2) = 0.103 | 0 restraints |
S = 1.15 | Δρmax = 1.01 e Å−3 |
2213 reflections | Δρmin = −0.6 e Å−3 |
Geometry. All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell s.u.'s are taken into account individually in the estimation of s.u.'s in distances, angles and torsion angles; correlations between s.u.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > 2σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Ca1 | 0.74536 (9) | 1.25015 (12) | 0.00298 (4) | 0.0065 (2) | |
Ca2 | 0.66670 (9) | 0.99465 (10) | 0.16669 (5) | 0.0055 (2) | |
Ca3 | 0.66671 (10) | 0.50132 (11) | 0.16670 (5) | 0.0089 (2) | |
Ca4 | 0.26051 (9) | 0.24998 (12) | 0.12727 (4) | 0.0065 (2) | |
Ca5 | 0.00598 (9) | 0.75010 (12) | 0.13029 (4) | 0.0066 (2) | |
O1 | 0.9130 (3) | 1.0666 (4) | 0.13291 (17) | 0.0110 (2) | |
O2 | 0.8722 (3) | 1.2504 (4) | 0.23264 (17) | 0.0110 (2) | |
O3 | 0.5929 (3) | 1.2500 (4) | 0.06387 (17) | 0.0110 (2) | |
O4 | 0.3531 (3) | 1.0666 (4) | 0.04350 (17) | 0.0110 (2) | |
O5 | 0.5348 (3) | 1.2501 (4) | 0.20345 (17) | 0.0110 (2) | |
O6 | 0.7338 (3) | 1.0665 (4) | 0.32351 (17) | 0.0110 (2) | |
O7 | 0.6561 (3) | 0.7503 (4) | 0.07439 (17) | 0.0110 (2) | |
O8 | 0.8512 (3) | 0.7501 (4) | 0.25354 (17) | 0.0110 (2) | |
O9 | 0.4928 (3) | 0.7501 (4) | 0.17203 (17) | 0.0110 (2) | |
O10 | 0.9130 (3) | 0.4339 (4) | 0.13300 (17) | 0.0110 (2) | |
O11 | 0.7340 (3) | 0.4330 (4) | 0.32360 (17) | 0.0110 (2) | |
O12 | 0.3526 (3) | 0.4337 (4) | 0.04326 (17) | 0.0110 (2) | |
P1 | 0.96730 (11) | 1.24998 (16) | 0.18744 (6) | 0.0051 (2) | |
P2 | 0.40760 (11) | 1.25021 (15) | 0.01632 (6) | 0.0054 (2) | |
P3 | 0.62505 (11) | 1.25011 (15) | 0.29617 (6) | 0.0052 (2) | |
Cl1A | 0.0013 (3) | 0.5605 (3) | 0.00112 (13) | 0.0166 (4) | 0.497 (2) |
Cl1B | −0.0016 (3) | 0.9442 (3) | −0.00126 (13) | 0.0166 (4) | 0.503 (2) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Ca1 | 0.0076 (4) | 0.0060 (4) | 0.0073 (4) | 0.0000 (3) | 0.0046 (3) | 0.0003 (3) |
Ca2 | 0.0068 (4) | 0.0052 (4) | 0.0051 (4) | −0.0020 (3) | 0.0035 (3) | −0.0025 (3) |
Ca3 | 0.0117 (4) | 0.0037 (4) | 0.0111 (4) | −0.0021 (3) | 0.0055 (4) | −0.0026 (3) |
Ca4 | 0.0063 (4) | 0.0061 (4) | 0.0066 (4) | −0.0002 (3) | 0.0028 (3) | 0.0000 (3) |
Ca5 | 0.0083 (4) | 0.0060 (4) | 0.0055 (4) | −0.0001 (3) | 0.0035 (3) | −0.0001 (3) |
O1 | 0.0108 (4) | 0.0126 (5) | 0.0098 (4) | 0.0003 (3) | 0.0054 (4) | 0.0002 (3) |
O2 | 0.0108 (4) | 0.0126 (5) | 0.0098 (4) | 0.0003 (3) | 0.0054 (4) | 0.0002 (3) |
O3 | 0.0108 (4) | 0.0126 (5) | 0.0098 (4) | 0.0003 (3) | 0.0054 (4) | 0.0002 (3) |
O4 | 0.0108 (4) | 0.0126 (5) | 0.0098 (4) | 0.0003 (3) | 0.0054 (4) | 0.0002 (3) |
O5 | 0.0108 (4) | 0.0126 (5) | 0.0098 (4) | 0.0003 (3) | 0.0054 (4) | 0.0002 (3) |
O6 | 0.0108 (4) | 0.0126 (5) | 0.0098 (4) | 0.0003 (3) | 0.0054 (4) | 0.0002 (3) |
O7 | 0.0108 (4) | 0.0126 (5) | 0.0098 (4) | 0.0003 (3) | 0.0054 (4) | 0.0002 (3) |
O8 | 0.0108 (4) | 0.0126 (5) | 0.0098 (4) | 0.0003 (3) | 0.0054 (4) | 0.0002 (3) |
O9 | 0.0108 (4) | 0.0126 (5) | 0.0098 (4) | 0.0003 (3) | 0.0054 (4) | 0.0002 (3) |
O10 | 0.0108 (4) | 0.0126 (5) | 0.0098 (4) | 0.0003 (3) | 0.0054 (4) | 0.0002 (3) |
O11 | 0.0108 (4) | 0.0126 (5) | 0.0098 (4) | 0.0003 (3) | 0.0054 (4) | 0.0002 (3) |
O12 | 0.0108 (4) | 0.0126 (5) | 0.0098 (4) | 0.0003 (3) | 0.0054 (4) | 0.0002 (3) |
P1 | 0.0054 (5) | 0.0060 (5) | 0.0044 (5) | 0.0004 (4) | 0.0027 (4) | −0.0004 (4) |
P2 | 0.0062 (4) | 0.0056 (5) | 0.0046 (5) | −0.0003 (4) | 0.0029 (4) | −0.0005 (4) |
P3 | 0.0055 (4) | 0.0058 (5) | 0.0044 (4) | 0.0004 (4) | 0.0026 (4) | 0.0001 (4) |
Cl1A | 0.0101 (6) | 0.0315 (11) | 0.0081 (6) | −0.0016 (9) | 0.0046 (5) | −0.0019 (9) |
Cl1B | 0.0101 (6) | 0.0315 (11) | 0.0081 (6) | −0.0016 (9) | 0.0046 (5) | −0.0019 (9) |
Ca1—O3 | 2.292 (3) | Ca5—Cl1Bx | 3.214 (2) |
Ca1—O12i | 2.321 (3) | Ca5—Cl1Avii | 3.260 (2) |
Ca1—O4i | 2.327 (3) | Ca5—P1vi | 3.3900 (12) |
Ca1—O1 | 2.523 (3) | O1—P1 | 1.536 (3) |
Ca1—O10ii | 2.525 (3) | O1—Ca5iii | 2.325 (3) |
Ca1—Cl1Ai | 2.791 (2) | O2—P1 | 1.548 (3) |
Ca1—Cl1Bi | 2.810 (2) | O2—Ca5ix | 2.292 (3) |
Ca1—O9i | 2.983 (3) | O2—Ca3ii | 2.425 (3) |
Ca1—P1 | 3.0991 (12) | O3—P2 | 1.547 (3) |
Ca1—Cl1Biii | 3.226 (2) | O3—Ca3ii | 2.428 (3) |
Ca1—Cl1Aiv | 3.248 (2) | O4—P2 | 1.536 (3) |
Ca1—P2 | 3.3899 (12) | O4—Ca1i | 2.327 (3) |
Ca2—O8 | 2.388 (3) | O4—Ca4ii | 2.524 (3) |
Ca2—O7 | 2.389 (3) | O5—P3 | 1.547 (3) |
Ca2—O9 | 2.390 (3) | O5—Ca4ii | 2.293 (3) |
Ca2—O5 | 2.446 (3) | O5—Ca3ii | 2.427 (3) |
Ca2—O3 | 2.447 (3) | O6—P3 | 1.535 (3) |
Ca2—O2 | 2.448 (3) | O6—Ca4ix | 2.325 (3) |
Ca2—O6 | 2.798 (3) | O6—Ca5ix | 2.526 (3) |
Ca2—O4 | 2.798 (3) | O7—P2i | 1.536 (3) |
Ca2—O1 | 2.799 (3) | O7—Ca5iii | 2.982 (3) |
Ca2—P3 | 3.2175 (12) | O8—P1xi | 1.537 (3) |
Ca2—P1 | 3.2179 (12) | O8—Ca4ix | 2.984 (3) |
Ca2—P2 | 3.2194 (12) | O9—P3vi | 1.536 (3) |
Ca3—O8 | 2.409 (3) | O9—Ca1i | 2.983 (3) |
Ca3—O9 | 2.410 (3) | O10—P1v | 1.537 (3) |
Ca3—O7 | 2.410 (3) | O10—Ca5iii | 2.324 (3) |
Ca3—O2v | 2.425 (3) | O10—Ca1v | 2.525 (3) |
Ca3—O5v | 2.427 (3) | O11—P3v | 1.532 (3) |
Ca3—O3v | 2.428 (3) | O11—Ca4ix | 2.327 (3) |
Ca3—O10 | 2.793 (3) | O11—Ca5vi | 2.523 (3) |
Ca3—O11 | 2.795 (3) | O12—P2v | 1.535 (3) |
Ca3—O12 | 2.797 (3) | O12—Ca1i | 2.321 (3) |
Ca3—P3v | 3.2023 (12) | P1—O8xii | 1.537 (3) |
Ca3—P2v | 3.2035 (12) | P1—O10ii | 1.537 (3) |
Ca3—P1v | 3.2035 (12) | P1—Ca3ii | 3.2035 (12) |
Ca4—O5v | 2.293 (3) | P1—Ca5ix | 3.3900 (12) |
Ca4—O6vi | 2.325 (3) | P2—O12ii | 1.535 (3) |
Ca4—O11vi | 2.327 (3) | P2—O7i | 1.536 (3) |
Ca4—O4v | 2.524 (3) | P2—Ca4ii | 3.0995 (12) |
Ca4—O12 | 2.526 (3) | P2—Ca3ii | 3.2035 (12) |
Ca4—Cl1Bvii | 2.789 (2) | P3—O11ii | 1.532 (3) |
Ca4—Cl1Avii | 2.806 (2) | P3—O9ix | 1.536 (3) |
Ca4—O8vi | 2.984 (3) | P3—Ca5ix | 3.0997 (12) |
Ca4—P2v | 3.0995 (12) | P3—Ca3ii | 3.2023 (12) |
Ca4—Cl1A | 3.234 (2) | P3—Ca4ii | 3.3907 (12) |
Ca4—Cl1Bv | 3.242 (2) | Cl1A—Cl1Avii | 0.817 (5) |
Ca4—P3v | 3.3907 (12) | Cl1A—Ca1i | 2.791 (2) |
Ca5—O2vi | 2.292 (3) | Cl1A—Ca4vii | 2.806 (2) |
Ca5—O10viii | 2.324 (3) | Cl1A—Ca1xiii | 3.248 (2) |
Ca5—O1viii | 2.325 (3) | Cl1A—Ca5vii | 3.260 (2) |
Ca5—O11ix | 2.523 (3) | Cl1B—Cl1Bx | 0.753 (4) |
Ca5—O6vi | 2.526 (3) | Cl1B—Ca4vii | 2.789 (2) |
Ca5—Cl1A | 2.778 (2) | Cl1B—Ca1i | 2.810 (2) |
Ca5—Cl1B | 2.821 (2) | Cl1B—Ca5x | 3.214 (2) |
Ca5—O7viii | 2.982 (3) | Cl1B—Ca1viii | 3.226 (2) |
Ca5—P3vi | 3.0997 (12) | Cl1B—Ca4ii | 3.242 (2) |
O3—Ca1—O12i | 87.42 (10) | O10viii—Ca5—Cl1A | 76.34 (9) |
O3—Ca1—O4i | 87.39 (10) | O1viii—Ca5—Cl1A | 127.45 (9) |
O12i—Ca1—O4i | 133.33 (10) | O11ix—Ca5—Cl1A | 96.26 (8) |
O3—Ca1—O1 | 75.42 (10) | O6vi—Ca5—Cl1A | 70.05 (8) |
O12i—Ca1—O1 | 140.10 (10) | O2vi—Ca5—Cl1B | 143.43 (9) |
O4i—Ca1—O1 | 82.35 (10) | O10viii—Ca5—Cl1B | 127.51 (9) |
O3—Ca1—O10ii | 75.42 (10) | O1viii—Ca5—Cl1B | 75.89 (9) |
O12i—Ca1—O10ii | 82.28 (10) | O11ix—Ca5—Cl1B | 70.39 (8) |
O4i—Ca1—O10ii | 140.16 (10) | O6vi—Ca5—Cl1B | 96.86 (8) |
O1—Ca1—O10ii | 58.78 (9) | Cl1A—Ca5—Cl1B | 55.06 (6) |
O3—Ca1—Cl1Ai | 143.88 (9) | O2vi—Ca5—O7viii | 104.57 (9) |
O12i—Ca1—Cl1Ai | 76.26 (9) | O10viii—Ca5—O7viii | 68.26 (9) |
O4i—Ca1—Cl1Ai | 127.09 (9) | O1viii—Ca5—O7viii | 68.24 (9) |
O1—Ca1—Cl1Ai | 96.75 (8) | O11ix—Ca5—O7viii | 150.62 (9) |
O10ii—Ca1—Cl1Ai | 70.65 (8) | O6vi—Ca5—O7viii | 150.59 (9) |
O3—Ca1—Cl1Bi | 142.87 (9) | Cl1A—Ca5—O7viii | 99.64 (7) |
O12i—Ca1—Cl1Bi | 127.95 (9) | Cl1B—Ca5—O7viii | 99.12 (7) |
O4i—Ca1—Cl1Bi | 76.03 (8) | O2vi—Ca5—P3vi | 70.34 (7) |
O1—Ca1—Cl1Bi | 69.66 (8) | O10viii—Ca5—P3vi | 110.89 (8) |
O10ii—Ca1—Cl1Bi | 96.35 (8) | O1viii—Ca5—P3vi | 110.88 (8) |
Cl1Ai—Ca1—Cl1Bi | 55.05 (6) | O11ix—Ca5—P3vi | 29.41 (7) |
O3—Ca1—O9i | 104.53 (9) | O6vi—Ca5—P3vi | 29.48 (7) |
O12i—Ca1—O9i | 68.37 (9) | Cl1A—Ca5—P3vi | 84.88 (5) |
O4i—Ca1—O9i | 68.24 (9) | Cl1B—Ca5—P3vi | 85.37 (5) |
O1—Ca1—O9i | 150.50 (9) | O7viii—Ca5—P3vi | 174.91 (6) |
O10ii—Ca1—O9i | 150.56 (9) | O2vi—Ca5—Cl1Bx | 133.78 (9) |
Cl1Ai—Ca1—O9i | 99.07 (7) | O10viii—Ca5—Cl1Bx | 138.58 (8) |
Cl1Bi—Ca1—O9i | 99.80 (7) | O1viii—Ca5—Cl1Bx | 64.64 (8) |
O3—Ca1—P1 | 70.39 (7) | O11ix—Ca5—Cl1Bx | 65.50 (8) |
O12i—Ca1—P1 | 110.82 (8) | O6vi—Ca5—Cl1Bx | 102.35 (8) |
O4i—Ca1—P1 | 110.84 (8) | Cl1A—Ca5—Cl1Bx | 67.30 (7) |
O1—Ca1—P1 | 29.49 (7) | Cl1B—Ca5—Cl1Bx | 12.26 (8) |
O10ii—Ca1—P1 | 29.54 (7) | O7viii—Ca5—Cl1Bx | 98.34 (7) |
Cl1Ai—Ca1—P1 | 85.46 (5) | P3vi—Ca5—Cl1Bx | 85.53 (5) |
Cl1Bi—Ca1—P1 | 84.65 (5) | O2vi—Ca5—Cl1Avii | 134.05 (9) |
O9i—Ca1—P1 | 174.92 (6) | O10viii—Ca5—Cl1Avii | 64.45 (8) |
O3—Ca1—Cl1Biii | 134.29 (9) | O1viii—Ca5—Cl1Avii | 138.41 (8) |
O12i—Ca1—Cl1Biii | 138.17 (9) | O11ix—Ca5—Cl1Avii | 102.69 (8) |
O4i—Ca1—Cl1Biii | 64.59 (8) | O6vi—Ca5—Cl1Avii | 65.84 (8) |
O1—Ca1—Cl1Biii | 66.06 (8) | Cl1A—Ca5—Cl1Avii | 12.60 (9) |
O10ii—Ca1—Cl1Biii | 102.84 (8) | Cl1B—Ca5—Cl1Avii | 67.64 (7) |
Cl1Ai—Ca1—Cl1Biii | 66.99 (7) | O7viii—Ca5—Cl1Avii | 97.94 (7) |
Cl1Bi—Ca1—Cl1Biii | 11.98 (8) | P3vi—Ca5—Cl1Avii | 85.95 (5) |
O9i—Ca1—Cl1Biii | 97.76 (7) | Cl1Bx—Ca5—Cl1Avii | 79.90 (6) |
P1—Ca1—Cl1Biii | 86.09 (5) | O2vi—Ca5—P1vi | 22.56 (7) |
O3—Ca1—Cl1Aiv | 133.62 (9) | O10viii—Ca5—P1vi | 78.88 (7) |
O12i—Ca1—Cl1Aiv | 64.48 (8) | O1viii—Ca5—P1vi | 78.95 (7) |
O4i—Ca1—Cl1Aiv | 138.84 (9) | O11ix—Ca5—P1vi | 95.03 (7) |
O1—Ca1—Cl1Aiv | 102.37 (8) | O6vi—Ca5—P1vi | 94.99 (7) |
O10ii—Ca1—Cl1Aiv | 65.29 (8) | Cl1A—Ca5—P1vi | 152.45 (6) |
Cl1Ai—Ca1—Cl1Aiv | 12.91 (9) | Cl1B—Ca5—P1vi | 152.27 (6) |
Cl1Bi—Ca1—Cl1Aiv | 67.93 (7) | O7viii—Ca5—P1vi | 82.00 (6) |
O9i—Ca1—Cl1Aiv | 98.46 (7) | P3vi—Ca5—P1vi | 92.90 (3) |
P1—Ca1—Cl1Aiv | 85.44 (5) | Cl1Bx—Ca5—P1vi | 140.02 (5) |
Cl1Biii—Ca1—Cl1Aiv | 79.89 (6) | Cl1Avii—Ca5—P1vi | 139.94 (5) |
O3—Ca1—P2 | 22.54 (7) | P1—O1—Ca5iii | 138.68 (17) |
O12i—Ca1—P2 | 78.90 (7) | P1—O1—Ca1 | 96.53 (14) |
O4i—Ca1—P2 | 78.89 (7) | Ca5iii—O1—Ca1 | 119.44 (12) |
O1—Ca1—P2 | 95.01 (7) | P1—O1—Ca2 | 91.09 (13) |
O10ii—Ca1—P2 | 94.99 (7) | Ca5iii—O1—Ca2 | 103.10 (10) |
Cl1Ai—Ca1—P2 | 152.68 (6) | Ca1—O1—Ca2 | 96.85 (9) |
Cl1Bi—Ca1—P2 | 152.04 (6) | P1—O2—Ca5ix | 122.82 (16) |
O9i—Ca1—P2 | 81.99 (6) | P1—O2—Ca3ii | 105.33 (15) |
P1—Ca1—P2 | 92.94 (3) | Ca5ix—O2—Ca3ii | 114.71 (12) |
Cl1Biii—Ca1—P2 | 140.20 (5) | P1—O2—Ca2 | 105.03 (15) |
Cl1Aiv—Ca1—P2 | 139.77 (5) | Ca5ix—O2—Ca2 | 114.38 (12) |
O8—Ca2—O7 | 77.58 (10) | Ca3ii—O2—Ca2 | 89.04 (10) |
O8—Ca2—O9 | 77.63 (10) | P2—O3—Ca1 | 122.83 (16) |
O7—Ca2—O9 | 77.64 (10) | P2—O3—Ca3ii | 105.26 (14) |
O8—Ca2—O5 | 126.57 (10) | Ca1—O3—Ca3ii | 114.59 (12) |
O7—Ca2—O5 | 150.02 (10) | P2—O3—Ca2 | 105.20 (14) |
O9—Ca2—O5 | 89.80 (10) | Ca1—O3—Ca2 | 114.41 (12) |
O8—Ca2—O3 | 150.03 (10) | Ca3ii—O3—Ca2 | 89.01 (10) |
O7—Ca2—O3 | 89.77 (10) | P2—O4—Ca1i | 138.76 (17) |
O9—Ca2—O3 | 126.47 (10) | P2—O4—Ca4ii | 96.52 (14) |
O5—Ca2—O3 | 75.88 (9) | Ca1i—O4—Ca4ii | 119.32 (12) |
O8—Ca2—O2 | 89.85 (10) | P2—O4—Ca2 | 91.18 (13) |
O7—Ca2—O2 | 126.51 (10) | Ca1i—O4—Ca2 | 103.10 (10) |
O9—Ca2—O2 | 150.04 (10) | Ca4ii—O4—Ca2 | 96.87 (9) |
O5—Ca2—O2 | 75.88 (9) | P3—O5—Ca4ii | 122.81 (16) |
O3—Ca2—O2 | 75.90 (10) | P3—O5—Ca3ii | 105.23 (15) |
O8—Ca2—O6 | 70.97 (9) | Ca4ii—O5—Ca3ii | 114.69 (12) |
O7—Ca2—O6 | 145.49 (10) | P3—O5—Ca2 | 105.11 (14) |
O9—Ca2—O6 | 82.03 (9) | Ca4ii—O5—Ca2 | 114.44 (12) |
O5—Ca2—O6 | 55.84 (9) | Ca3ii—O5—Ca2 | 89.05 (10) |
O3—Ca2—O6 | 124.68 (9) | P3—O6—Ca4ix | 138.90 (17) |
O2—Ca2—O6 | 68.12 (9) | P3—O6—Ca5ix | 96.45 (14) |
O8—Ca2—O4 | 145.48 (10) | Ca4ix—O6—Ca5ix | 119.30 (12) |
O7—Ca2—O4 | 82.08 (9) | P3—O6—Ca2 | 91.12 (13) |
O9—Ca2—O4 | 70.92 (9) | Ca4ix—O6—Ca2 | 103.12 (10) |
O5—Ca2—O4 | 68.06 (9) | Ca5ix—O6—Ca2 | 96.78 (9) |
O3—Ca2—O4 | 55.79 (9) | P2i—O7—Ca2 | 133.83 (17) |
O2—Ca2—O4 | 124.62 (9) | P2i—O7—Ca3 | 133.12 (17) |
O6—Ca2—O4 | 117.03 (9) | Ca2—O7—Ca3 | 87.77 (10) |
O8—Ca2—O1 | 82.06 (9) | P2i—O7—Ca5iii | 98.48 (13) |
O7—Ca2—O1 | 70.87 (9) | Ca2—O7—Ca5iii | 96.40 (9) |
O9—Ca2—O1 | 145.48 (10) | Ca3—O7—Ca5iii | 96.31 (9) |
O5—Ca2—O1 | 124.67 (9) | P1xi—O8—Ca2 | 133.77 (17) |
O3—Ca2—O1 | 68.08 (9) | P1xi—O8—Ca3 | 133.23 (17) |
O2—Ca2—O1 | 55.87 (9) | Ca2—O8—Ca3 | 87.83 (10) |
O6—Ca2—O1 | 117.13 (9) | P1xi—O8—Ca4ix | 98.36 (13) |
O4—Ca2—O1 | 117.02 (9) | Ca2—O8—Ca4ix | 96.37 (9) |
O8—Ca2—P3 | 99.45 (7) | Ca3—O8—Ca4ix | 96.28 (9) |
O7—Ca2—P3 | 166.16 (8) | P3vi—O9—Ca2 | 133.73 (17) |
O9—Ca2—P3 | 88.52 (7) | P3vi—O9—Ca3 | 133.26 (17) |
O5—Ca2—P3 | 27.66 (7) | Ca2—O9—Ca3 | 87.77 (10) |
O3—Ca2—P3 | 98.76 (7) | P3vi—O9—Ca1i | 98.43 (13) |
O2—Ca2—P3 | 66.57 (7) | Ca2—O9—Ca1i | 96.40 (9) |
O6—Ca2—P3 | 28.49 (6) | Ca3—O9—Ca1i | 96.30 (9) |
O4—Ca2—P3 | 93.69 (6) | P1v—O10—Ca5iii | 138.78 (17) |
O1—Ca2—P3 | 122.43 (7) | P1v—O10—Ca1v | 96.41 (14) |
O8—Ca2—P1 | 88.51 (7) | Ca5iii—O10—Ca1v | 119.40 (12) |
O7—Ca2—P1 | 99.36 (7) | P1v—O10—Ca3 | 90.66 (13) |
O9—Ca2—P1 | 166.14 (8) | Ca5iii—O10—Ca3 | 103.74 (10) |
O5—Ca2—P1 | 98.79 (7) | Ca1v—O10—Ca3 | 96.55 (9) |
O3—Ca2—P1 | 66.61 (7) | P3v—O11—Ca4ix | 138.78 (17) |
O2—Ca2—P1 | 27.68 (7) | P3v—O11—Ca5vi | 96.66 (14) |
O6—Ca2—P1 | 93.75 (6) | Ca4ix—O11—Ca5vi | 119.29 (12) |
O4—Ca2—P1 | 122.40 (7) | P3v—O11—Ca3 | 90.64 (13) |
O1—Ca2—P1 | 28.50 (6) | Ca4ix—O11—Ca3 | 103.55 (10) |
P3—Ca2—P1 | 94.04 (3) | Ca5vi—O11—Ca3 | 96.54 (9) |
O8—Ca2—P2 | 166.10 (8) | P2v—O12—Ca1i | 138.90 (17) |
O7—Ca2—P2 | 88.52 (7) | P2v—O12—Ca4 | 96.44 (14) |
O9—Ca2—P2 | 99.39 (7) | Ca1i—O12—Ca4 | 119.40 (12) |
O5—Ca2—P2 | 66.56 (7) | P2v—O12—Ca3 | 90.53 (12) |
O3—Ca2—P2 | 27.62 (7) | Ca1i—O12—Ca3 | 103.66 (10) |
O2—Ca2—P2 | 98.74 (7) | Ca4—O12—Ca3 | 96.46 (9) |
O6—Ca2—P2 | 122.39 (6) | O1—P1—O8xii | 112.29 (16) |
O4—Ca2—P2 | 28.48 (6) | O1—P1—O10ii | 107.44 (15) |
O1—Ca2—P2 | 93.67 (6) | O8xii—P1—O10ii | 112.17 (16) |
P3—Ca2—P2 | 94.01 (3) | O1—P1—O2 | 106.94 (16) |
P1—Ca2—P2 | 94.02 (3) | O8xii—P1—O2 | 111.00 (16) |
O8—Ca3—O9 | 76.86 (10) | O10ii—P1—O2 | 106.69 (16) |
O8—Ca3—O7 | 76.80 (10) | O1—P1—Ca1 | 53.98 (11) |
O9—Ca3—O7 | 76.85 (10) | O8xii—P1—Ca1 | 136.55 (12) |
O8—Ca3—O2v | 89.80 (10) | O10ii—P1—Ca1 | 54.05 (11) |
O9—Ca3—O2v | 150.05 (10) | O2—P1—Ca1 | 112.46 (11) |
O7—Ca3—O2v | 126.51 (10) | O1—P1—Ca3ii | 111.30 (11) |
O8—Ca3—O5v | 126.59 (10) | O8xii—P1—Ca3ii | 135.65 (12) |
O9—Ca3—O5v | 89.82 (10) | O10ii—P1—Ca3ii | 60.66 (11) |
O7—Ca3—O5v | 150.05 (10) | O2—P1—Ca3ii | 46.90 (11) |
O2v—Ca3—O5v | 76.67 (10) | Ca1—P1—Ca3ii | 78.13 (3) |
O8—Ca3—O3v | 150.06 (10) | O1—P1—Ca2 | 60.41 (11) |
O9—Ca3—O3v | 126.49 (10) | O8xii—P1—Ca2 | 135.45 (12) |
O7—Ca3—O3v | 89.83 (10) | O10ii—P1—Ca2 | 111.65 (11) |
O2v—Ca3—O3v | 76.69 (10) | O2—P1—Ca2 | 47.29 (11) |
O5v—Ca3—O3v | 76.60 (10) | Ca1—P1—Ca2 | 78.20 (3) |
O8—Ca3—O10 | 81.79 (9) | Ca3ii—P1—Ca2 | 64.30 (3) |
O9—Ca3—O10 | 144.40 (10) | O1—P1—Ca5ix | 122.16 (12) |
O7—Ca3—O10 | 70.70 (9) | O8xii—P1—Ca5ix | 76.38 (11) |
O2v—Ca3—O10 | 56.10 (9) | O10ii—P1—Ca5ix | 122.02 (12) |
O5v—Ca3—O10 | 125.74 (9) | Ca1—P1—Ca5ix | 147.08 (4) |
O3v—Ca3—O10 | 68.46 (9) | Ca3ii—P1—Ca5ix | 74.03 (3) |
O8—Ca3—O11 | 70.85 (9) | Ca2—P1—Ca5ix | 74.12 (3) |
O9—Ca3—O11 | 81.88 (9) | O1—P1—Ca4iv | 80.28 (11) |
O7—Ca3—O11 | 144.50 (10) | O8xii—P1—Ca4iv | 56.27 (11) |
O2v—Ca3—O11 | 68.36 (9) | O10ii—P1—Ca4iv | 80.33 (11) |
O5v—Ca3—O11 | 56.04 (9) | O2—P1—Ca4iv | 167.27 (12) |
O3v—Ca3—O11 | 125.63 (9) | Ca1—P1—Ca4iv | 80.27 (3) |
O10—Ca3—O11 | 117.39 (9) | Ca3ii—P1—Ca4iv | 140.96 (4) |
O8—Ca3—O12 | 144.40 (10) | Ca2—P1—Ca4iv | 140.65 (4) |
O9—Ca3—O12 | 70.72 (9) | Ca5ix—P1—Ca4iv | 132.65 (3) |
O7—Ca3—O12 | 81.80 (9) | O12ii—P2—O7i | 112.16 (16) |
O2v—Ca3—O12 | 125.77 (9) | O12ii—P2—O4 | 107.46 (15) |
O5v—Ca3—O12 | 68.43 (9) | O7i—P2—O4 | 112.10 (16) |
O3v—Ca3—O12 | 56.05 (9) | O12ii—P2—O3 | 106.96 (16) |
O10—Ca3—O12 | 117.36 (9) | O7i—P2—O3 | 111.12 (16) |
O11—Ca3—O12 | 117.39 (9) | O4—P2—O3 | 106.74 (16) |
O8—Ca3—P3v | 99.43 (7) | O12ii—P2—Ca4ii | 54.07 (11) |
O9—Ca3—P3v | 88.54 (7) | O7i—P2—Ca4ii | 136.42 (12) |
O7—Ca3—P3v | 165.38 (8) | O4—P2—Ca4ii | 53.99 (11) |
O2v—Ca3—P3v | 67.06 (7) | O3—P2—Ca4ii | 112.46 (11) |
O5v—Ca3—P3v | 27.79 (7) | O12ii—P2—Ca3ii | 60.83 (11) |
O3v—Ca3—P3v | 99.60 (7) | O7i—P2—Ca3ii | 135.86 (12) |
O10—Ca3—P3v | 123.15 (7) | O4—P2—Ca3ii | 111.26 (11) |
O11—Ca3—P3v | 28.59 (6) | O3—P2—Ca3ii | 46.98 (11) |
O12—Ca3—P3v | 94.15 (6) | Ca4ii—P2—Ca3ii | 78.16 (3) |
O8—Ca3—P2v | 165.32 (8) | O12ii—P2—Ca2 | 111.77 (11) |
O9—Ca3—P2v | 99.36 (7) | O7i—P2—Ca2 | 135.39 (12) |
O7—Ca3—P2v | 88.54 (7) | O4—P2—Ca2 | 60.34 (11) |
O2v—Ca3—P2v | 99.66 (7) | O3—P2—Ca2 | 47.18 (11) |
O5v—Ca3—P2v | 67.03 (7) | Ca4ii—P2—Ca2 | 78.19 (3) |
O3v—Ca3—P2v | 27.76 (7) | Ca3ii—P2—Ca2 | 64.28 (3) |
O10—Ca3—P2v | 94.14 (6) | O12ii—P2—Ca1 | 122.16 (12) |
O11—Ca3—P2v | 123.06 (7) | O7i—P2—Ca1 | 76.49 (11) |
O12—Ca3—P2v | 28.64 (6) | O4—P2—Ca1 | 122.06 (12) |
P3v—Ca3—P2v | 94.61 (3) | Ca4ii—P2—Ca1 | 147.09 (4) |
O8—Ca3—P1v | 88.56 (7) | Ca3ii—P2—Ca1 | 74.04 (3) |
O9—Ca3—P1v | 165.40 (8) | Ca2—P2—Ca1 | 74.11 (3) |
O7—Ca3—P1v | 99.38 (7) | O12ii—P2—Ca5x | 80.19 (11) |
O2v—Ca3—P1v | 27.77 (7) | O7i—P2—Ca5x | 56.19 (11) |
O5v—Ca3—P1v | 99.61 (7) | O4—P2—Ca5x | 80.30 (11) |
O3v—Ca3—P1v | 67.05 (7) | O3—P2—Ca5x | 167.31 (12) |
O10—Ca3—P1v | 28.68 (6) | Ca4ii—P2—Ca5x | 80.24 (3) |
O11—Ca3—P1v | 94.10 (6) | Ca3ii—P2—Ca5x | 141.00 (4) |
O12—Ca3—P1v | 123.10 (7) | Ca2—P2—Ca5x | 140.59 (4) |
P3v—Ca3—P1v | 94.61 (3) | Ca1—P2—Ca5x | 132.68 (3) |
P2v—Ca3—P1v | 94.60 (3) | O11ii—P3—O6 | 107.40 (16) |
O5v—Ca4—O6vi | 87.36 (10) | O11ii—P3—O9ix | 112.18 (16) |
O5v—Ca4—O11vi | 87.44 (10) | O6—P3—O9ix | 112.14 (16) |
O6vi—Ca4—O11vi | 133.33 (10) | O11ii—P3—O5 | 106.92 (16) |
O5v—Ca4—O4v | 75.34 (10) | O6—P3—O5 | 106.82 (16) |
O6vi—Ca4—O4v | 140.07 (10) | O9ix—P3—O5 | 111.07 (16) |
O11vi—Ca4—O4v | 82.33 (10) | O11ii—P3—Ca5ix | 53.93 (11) |
O5v—Ca4—O12 | 75.43 (10) | O6—P3—Ca5ix | 54.08 (11) |
O6vi—Ca4—O12 | 82.33 (10) | O9ix—P3—Ca5ix | 136.47 (12) |
O11vi—Ca4—O12 | 140.11 (10) | O5—P3—Ca5ix | 112.46 (11) |
O4v—Ca4—O12 | 58.73 (9) | O11ii—P3—Ca3ii | 60.78 (11) |
O5v—Ca4—Cl1Bvii | 143.16 (9) | O6—P3—Ca3ii | 111.37 (11) |
O6vi—Ca4—Cl1Bvii | 127.93 (9) | O9ix—P3—Ca3ii | 135.73 (12) |
O11vi—Ca4—Cl1Bvii | 75.60 (9) | O5—P3—Ca3ii | 46.98 (11) |
O4v—Ca4—Cl1Bvii | 70.20 (8) | Ca5ix—P3—Ca3ii | 78.13 (3) |
O12—Ca4—Cl1Bvii | 96.92 (8) | O11ii—P3—Ca2 | 111.66 (11) |
O5v—Ca4—Cl1Avii | 143.54 (9) | O6—P3—Ca2 | 60.39 (11) |
O6vi—Ca4—Cl1Avii | 76.65 (8) | O9ix—P3—Ca2 | 135.46 (12) |
O11vi—Ca4—Cl1Avii | 127.18 (9) | O5—P3—Ca2 | 47.23 (11) |
O4v—Ca4—Cl1Avii | 96.24 (8) | Ca5ix—P3—Ca2 | 78.19 (3) |
O12—Ca4—Cl1Avii | 70.16 (8) | Ca3ii—P3—Ca2 | 64.32 (3) |
Cl1Bvii—Ca4—Cl1Avii | 55.10 (6) | O11ii—P3—Ca4ii | 122.23 (12) |
O5v—Ca4—O8vi | 104.54 (9) | O6—P3—Ca4ii | 122.06 (12) |
O6vi—Ca4—O8vi | 68.28 (9) | O9ix—P3—Ca4ii | 76.43 (11) |
O11vi—Ca4—O8vi | 68.35 (9) | Ca5ix—P3—Ca4ii | 147.10 (4) |
O4v—Ca4—O8vi | 150.59 (9) | Ca3ii—P3—Ca4ii | 74.08 (3) |
O12—Ca4—O8vi | 150.52 (9) | Ca2—P3—Ca4ii | 74.14 (3) |
Cl1Bvii—Ca4—O8vi | 99.23 (8) | O11ii—P3—Ca1xiv | 80.23 (11) |
Cl1Avii—Ca4—O8vi | 99.62 (8) | O6—P3—Ca1xiv | 80.25 (11) |
O5v—Ca4—P2v | 70.34 (7) | O9ix—P3—Ca1xiv | 56.22 (11) |
O6vi—Ca4—P2v | 110.79 (8) | O5—P3—Ca1xiv | 167.29 (12) |
O11vi—Ca4—P2v | 110.83 (8) | Ca5ix—P3—Ca1xiv | 80.25 (3) |
O4v—Ca4—P2v | 29.49 (7) | Ca3ii—P3—Ca1xiv | 140.97 (4) |
O12—Ca4—P2v | 29.49 (7) | Ca2—P3—Ca1xiv | 140.59 (4) |
Cl1Bvii—Ca4—P2v | 85.31 (6) | Ca4ii—P3—Ca1xiv | 132.65 (3) |
Cl1Avii—Ca4—P2v | 84.91 (5) | Cl1Avii—Cl1A—Ca5 | 119.6 (3) |
O8vi—Ca4—P2v | 174.88 (6) | Cl1Avii—Cl1A—Ca1i | 117.4 (3) |
O5v—Ca4—Cl1A | 133.67 (9) | Ca5—Cl1A—Ca1i | 101.07 (7) |
O6vi—Ca4—Cl1A | 64.15 (8) | Cl1Avii—Cl1A—Ca4vii | 114.7 (3) |
O11vi—Ca4—Cl1A | 138.79 (8) | Ca5—Cl1A—Ca4vii | 100.66 (8) |
O4v—Ca4—Cl1A | 102.93 (8) | Ca1i—Cl1A—Ca4vii | 100.38 (7) |
O12—Ca4—Cl1A | 65.63 (8) | Cl1Avii—Cl1A—Ca4 | 52.0 (3) |
Cl1Bvii—Ca4—Cl1A | 68.37 (6) | Ca5—Cl1A—Ca4 | 87.95 (6) |
Cl1Avii—Ca4—Cl1A | 13.27 (8) | Ca1i—Cl1A—Ca4 | 87.70 (6) |
O8vi—Ca4—Cl1A | 97.93 (7) | Ca4vii—Cl1A—Ca4 | 166.73 (8) |
P2v—Ca4—Cl1A | 85.93 (5) | Cl1Avii—Cl1A—Ca1xiii | 49.7 (3) |
O5v—Ca4—Cl1Bv | 134.22 (9) | Ca5—Cl1A—Ca1xiii | 87.66 (6) |
O6vi—Ca4—Cl1Bv | 138.25 (9) | Ca1i—Cl1A—Ca1xiii | 167.09 (9) |
O11vi—Ca4—Cl1Bv | 64.99 (8) | Ca4vii—Cl1A—Ca1xiii | 87.16 (6) |
O4v—Ca4—Cl1Bv | 65.74 (8) | Ca4—Cl1A—Ca1xiii | 83.09 (6) |
O12—Ca4—Cl1Bv | 102.22 (8) | Cl1Avii—Cl1A—Ca5vii | 47.8 (3) |
Cl1Bvii—Ca4—Cl1Bv | 11.49 (9) | Ca5—Cl1A—Ca5vii | 167.40 (9) |
Cl1Avii—Ca4—Cl1Bv | 66.59 (6) | Ca1i—Cl1A—Ca5vii | 87.22 (6) |
O8vi—Ca4—Cl1Bv | 98.34 (7) | Ca4vii—Cl1A—Ca5vii | 86.97 (6) |
P2v—Ca4—Cl1Bv | 85.62 (5) | Ca4—Cl1A—Ca5vii | 82.89 (6) |
Cl1A—Ca4—Cl1Bv | 79.86 (6) | Ca1xiii—Cl1A—Ca5vii | 82.69 (5) |
O5v—Ca4—P3v | 22.55 (7) | Cl1Bx—Cl1B—Ca4vii | 121.0 (4) |
O6vi—Ca4—P3v | 78.84 (7) | Cl1Bx—Cl1B—Ca1i | 117.3 (4) |
O11vi—Ca4—P3v | 78.92 (7) | Ca4vii—Cl1B—Ca1i | 100.33 (7) |
O4v—Ca4—P3v | 94.95 (7) | Cl1Bx—Cl1B—Ca5 | 115.1 (4) |
O12—Ca4—P3v | 95.03 (7) | Ca4vii—Cl1B—Ca5 | 100.04 (7) |
Cl1Bvii—Ca4—P3v | 151.90 (6) | Ca1i—Cl1B—Ca5 | 99.54 (7) |
Cl1Avii—Ca4—P3v | 152.76 (6) | Cl1Bx—Cl1B—Ca5x | 52.7 (3) |
O8vi—Ca4—P3v | 81.98 (6) | Ca4vii—Cl1B—Ca5x | 88.15 (6) |
P2v—Ca4—P3v | 92.89 (3) | Ca1i—Cl1B—Ca5x | 87.82 (7) |
Cl1A—Ca4—P3v | 139.57 (5) | Ca5—Cl1B—Ca5x | 167.74 (8) |
Cl1Bv—Ca4—P3v | 140.43 (5) | Cl1Bx—Cl1B—Ca1viii | 50.7 (3) |
O2vi—Ca5—O10viii | 87.49 (10) | Ca4vii—Cl1B—Ca1viii | 87.94 (6) |
O2vi—Ca5—O1viii | 87.43 (10) | Ca1i—Cl1B—Ca1viii | 168.02 (8) |
O10viii—Ca5—O1viii | 133.23 (10) | Ca5—Cl1B—Ca1viii | 87.40 (7) |
O2vi—Ca5—O11ix | 75.37 (10) | Ca5x—Cl1B—Ca1viii | 83.77 (6) |
O10viii—Ca5—O11ix | 140.09 (10) | Cl1Bx—Cl1B—Ca4ii | 47.5 (3) |
O1viii—Ca5—O11ix | 82.48 (10) | Ca4vii—Cl1B—Ca4ii | 168.51 (9) |
O2vi—Ca5—O6vi | 75.41 (10) | Ca1i—Cl1B—Ca4ii | 87.26 (6) |
O10viii—Ca5—O6vi | 82.42 (10) | Ca5—Cl1B—Ca4ii | 87.05 (6) |
O1viii—Ca5—O6vi | 140.15 (10) | Ca5x—Cl1B—Ca4ii | 83.50 (6) |
O11ix—Ca5—O6vi | 58.64 (9) | Ca1viii—Cl1B—Ca4ii | 83.33 (6) |
O2vi—Ca5—Cl1A | 143.35 (9) |
Symmetry codes: (i) −x+1, −y+2, −z; (ii) x, y+1, z; (iii) x+1, y, z; (iv) x+1, y+1, z; (v) x, y−1, z; (vi) −x+1, y−1/2, −z+1/2; (vii) −x, −y+1, −z; (viii) x−1, y, z; (ix) −x+1, y+1/2, −z+1/2; (x) −x, −y+2, −z; (xi) −x+2, y−1/2, −z+1/2; (xii) −x+2, y+1/2, −z+1/2; (xiii) x−1, y−1, z; (xiv) x, −y+5/2, z+1/2. |
Ca5ClO12P3 | F(000) = 1032 |
Mr = 520.76 | Dx = 3.193 Mg m−3 |
Monoclinic, P21/c | Mo Kα radiation, λ = 0.7107 Å |
Hall symbol: -P 2ybc | Cell parameters from 1895 reflections |
a = 9.6307 (4) Å | θ = 3.9–26.3° |
b = 6.7425 (3) Å | µ = 3.23 mm−1 |
c = 19.2602 (7) Å | T = 100 K |
β = 119.969 (1)° | Prism, colourless |
V = 1083.44 (8) Å3 | 0.17 × 0.07 × 0.05 mm |
Z = 4 |
BRUKER APPEX-II CCD diffractometer | 2212 independent reflections |
Radiation source: fine-focus sealed tube | 1285 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.037 |
ω and phi scans | θmax = 26.4°, θmin = 2.4° |
Absorption correction: multi-scan BRUKER SADABS | h = −12→10 |
Tmin = 0.870, Tmax = 1 | k = 0→8 |
17423 measured reflections | l = 0→24 |
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.036 | w = 1/[σ2(Fo2) + (0.0339P)2 + 3.8081P] where P = (Fo2 + 2Fc2)/3 |
wR(F2) = 0.093 | (Δ/σ)max = 0.028 |
S = 1.16 | Δρmax = 1.12 e Å−3 |
2212 reflections | Δρmin = −0.59 e Å−3 |
129 parameters | Extinction correction: SHELXL, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
0 restraints | Extinction coefficient: 0.0050 (5) |
Ca5ClO12P3 | V = 1083.44 (8) Å3 |
Mr = 520.76 | Z = 4 |
Monoclinic, P21/c | Mo Kα radiation |
a = 9.6307 (4) Å | µ = 3.23 mm−1 |
b = 6.7425 (3) Å | T = 100 K |
c = 19.2602 (7) Å | 0.17 × 0.07 × 0.05 mm |
β = 119.969 (1)° |
BRUKER APPEX-II CCD diffractometer | 2212 independent reflections |
Absorption correction: multi-scan BRUKER SADABS | 1285 reflections with I > 2σ(I) |
Tmin = 0.870, Tmax = 1 | Rint = 0.037 |
17423 measured reflections |
R[F2 > 2σ(F2)] = 0.036 | 129 parameters |
wR(F2) = 0.093 | 0 restraints |
S = 1.16 | Δρmax = 1.12 e Å−3 |
2212 reflections | Δρmin = −0.59 e Å−3 |
Geometry. All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell s.u.'s are taken into account individually in the estimation of s.u.'s in distances, angles and torsion angles; correlations between s.u.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > 2σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Ca1 | 0.74558 (9) | 1.25031 (15) | 0.00306 (4) | 0.00627 (19) | |
Ca2 | 0.66668 (11) | 0.99382 (11) | 0.16668 (5) | 0.0039 (2) | |
Ca3 | 0.66681 (12) | 0.50051 (12) | 0.16671 (6) | 0.0099 (3) | |
Ca4 | 0.26056 (9) | 0.25019 (15) | 0.12720 (4) | 0.00611 (19) | |
Ca5 | 0.00609 (9) | 0.75017 (15) | 0.13023 (4) | 0.00605 (19) | |
O1 | 0.9134 (4) | 1.0674 (5) | 0.1330 (2) | 0.0105 (2) | |
O2 | 0.8718 (3) | 1.2510 (5) | 0.23242 (16) | 0.0105 (2) | |
O3 | 0.5928 (3) | 1.2503 (5) | 0.06390 (16) | 0.0105 (2) | |
O4 | 0.3532 (4) | 1.0668 (5) | 0.0436 (2) | 0.0105 (2) | |
O5 | 0.5348 (3) | 1.2506 (5) | 0.20342 (16) | 0.0105 (2) | |
O6 | 0.7333 (4) | 1.0664 (5) | 0.3233 (2) | 0.0105 (2) | |
O7 | 0.6561 (3) | 0.7502 (5) | 0.07448 (16) | 0.0105 (2) | |
O8 | 0.8512 (3) | 0.7496 (5) | 0.25353 (16) | 0.0105 (2) | |
O9 | 0.4931 (3) | 0.7497 (5) | 0.17198 (16) | 0.0105 (2) | |
O10 | 0.9132 (4) | 0.4338 (5) | 0.1332 (2) | 0.0105 (2) | |
O11 | 0.7336 (4) | 0.4334 (5) | 0.3235 (2) | 0.0105 (2) | |
O12 | 0.3533 (4) | 0.4334 (5) | 0.0434 (2) | 0.0105 (2) | |
P1 | 0.96710 (11) | 1.2504 (2) | 0.18742 (6) | 0.0048 (2) | |
P2 | 0.40780 (11) | 1.2499 (2) | 0.01641 (6) | 0.0050 (2) | |
P3 | 0.62501 (11) | 1.25039 (19) | 0.29613 (6) | 0.0046 (2) | |
Cl1A | 0.0031 (3) | 0.5623 (4) | 0.00021 (17) | 0.0141 (4) | 0.490 (3) |
Cl1B | −0.0028 (3) | 0.9460 (4) | 0.00000 (18) | 0.0141 (4) | 0.510 (3) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Ca1 | 0.0067 (4) | 0.0054 (4) | 0.0077 (4) | −0.0005 (4) | 0.0043 (3) | −0.0010 (5) |
Ca2 | 0.0040 (5) | 0.0047 (5) | 0.0038 (5) | −0.0029 (3) | 0.0026 (4) | 0.0003 (4) |
Ca3 | 0.0132 (5) | 0.0024 (5) | 0.0135 (6) | −0.0031 (4) | 0.0063 (5) | 0.0007 (4) |
Ca4 | 0.0059 (4) | 0.0052 (4) | 0.0068 (4) | −0.0007 (4) | 0.0029 (3) | 0.0002 (5) |
Ca5 | 0.0066 (4) | 0.0055 (4) | 0.0059 (4) | −0.0001 (4) | 0.0029 (3) | 0.0002 (4) |
O1 | 0.0099 (4) | 0.0113 (4) | 0.0104 (4) | 0.0001 (5) | 0.0051 (3) | 0.0005 (5) |
O2 | 0.0099 (4) | 0.0113 (4) | 0.0104 (4) | 0.0001 (5) | 0.0051 (3) | 0.0005 (5) |
O3 | 0.0099 (4) | 0.0113 (4) | 0.0104 (4) | 0.0001 (5) | 0.0051 (3) | 0.0005 (5) |
O4 | 0.0099 (4) | 0.0113 (4) | 0.0104 (4) | 0.0001 (5) | 0.0051 (3) | 0.0005 (5) |
O5 | 0.0099 (4) | 0.0113 (4) | 0.0104 (4) | 0.0001 (5) | 0.0051 (3) | 0.0005 (5) |
O6 | 0.0099 (4) | 0.0113 (4) | 0.0104 (4) | 0.0001 (5) | 0.0051 (3) | 0.0005 (5) |
O7 | 0.0099 (4) | 0.0113 (4) | 0.0104 (4) | 0.0001 (5) | 0.0051 (3) | 0.0005 (5) |
O8 | 0.0099 (4) | 0.0113 (4) | 0.0104 (4) | 0.0001 (5) | 0.0051 (3) | 0.0005 (5) |
O9 | 0.0099 (4) | 0.0113 (4) | 0.0104 (4) | 0.0001 (5) | 0.0051 (3) | 0.0005 (5) |
O10 | 0.0099 (4) | 0.0113 (4) | 0.0104 (4) | 0.0001 (5) | 0.0051 (3) | 0.0005 (5) |
O11 | 0.0099 (4) | 0.0113 (4) | 0.0104 (4) | 0.0001 (5) | 0.0051 (3) | 0.0005 (5) |
O12 | 0.0099 (4) | 0.0113 (4) | 0.0104 (4) | 0.0001 (5) | 0.0051 (3) | 0.0005 (5) |
P1 | 0.0045 (4) | 0.0049 (4) | 0.0054 (5) | 0.0006 (5) | 0.0028 (4) | 0.0004 (6) |
P2 | 0.0047 (4) | 0.0055 (4) | 0.0047 (5) | 0.0002 (5) | 0.0023 (4) | −0.0006 (6) |
P3 | 0.0047 (4) | 0.0047 (4) | 0.0050 (4) | 0.0007 (5) | 0.0029 (4) | 0.0002 (6) |
Cl1A | 0.0080 (6) | 0.0252 (9) | 0.0095 (6) | −0.0006 (12) | 0.0047 (5) | 0.0002 (13) |
Cl1B | 0.0080 (6) | 0.0252 (9) | 0.0095 (6) | −0.0006 (12) | 0.0047 (5) | 0.0002 (13) |
Ca1—O3 | 2.294 (3) | Ca5—Cl1Bx | 3.226 (3) |
Ca1—O12i | 2.325 (3) | Ca5—Cl1Avii | 3.246 (3) |
Ca1—O4i | 2.330 (3) | Ca5—P1vi | 3.3906 (12) |
Ca1—O1 | 2.522 (4) | O1—P1 | 1.532 (3) |
Ca1—O10ii | 2.525 (4) | O1—Ca5iii | 2.329 (3) |
Ca1—Cl1Ai | 2.758 (3) | O2—P1 | 1.546 (3) |
Ca1—Cl1Bi | 2.835 (3) | O2—Ca5ix | 2.296 (3) |
Ca1—O9i | 2.984 (3) | O2—Ca3ii | 2.415 (3) |
Ca1—P1 | 3.0970 (12) | O3—P2 | 1.543 (3) |
Ca1—Cl1Biii | 3.198 (3) | O3—Ca3ii | 2.422 (3) |
Ca1—Cl1Aiv | 3.274 (3) | O4—P2 | 1.534 (3) |
Ca1—P2 | 3.3889 (12) | O4—Ca1i | 2.330 (3) |
Ca2—O7 | 2.384 (3) | O4—Ca4ii | 2.520 (3) |
Ca2—O9 | 2.384 (3) | O5—P3 | 1.547 (3) |
Ca2—O8 | 2.387 (3) | O5—Ca4ii | 2.293 (3) |
Ca2—O3 | 2.451 (3) | O5—Ca3ii | 2.420 (3) |
Ca2—O2 | 2.452 (3) | O6—P3 | 1.534 (3) |
Ca2—O5 | 2.452 (3) | O6—Ca4ix | 2.324 (3) |
Ca2—O6 | 2.796 (4) | O6—Ca5ix | 2.528 (3) |
Ca2—O4 | 2.798 (4) | O7—P2i | 1.538 (3) |
Ca2—O1 | 2.802 (3) | O7—Ca5iii | 2.983 (3) |
Ca2—P2 | 3.2196 (14) | O8—P1xi | 1.538 (3) |
Ca2—P1 | 3.2201 (14) | O8—Ca4ix | 2.984 (3) |
Ca2—P3 | 3.2202 (13) | O9—P3vi | 1.539 (3) |
Ca3—O9 | 2.409 (3) | O9—Ca1i | 2.984 (3) |
Ca3—O8 | 2.409 (3) | O10—P1v | 1.532 (3) |
Ca3—O7 | 2.412 (3) | O10—Ca5iii | 2.325 (3) |
Ca3—O2v | 2.415 (3) | O10—Ca1v | 2.525 (4) |
Ca3—O5v | 2.420 (3) | O11—P3v | 1.531 (3) |
Ca3—O3v | 2.422 (3) | O11—Ca4ix | 2.326 (3) |
Ca3—O10 | 2.790 (3) | O11—Ca5vi | 2.525 (3) |
Ca3—O12 | 2.792 (4) | O12—P2v | 1.533 (3) |
Ca3—O11 | 2.793 (4) | O12—Ca1i | 2.325 (3) |
Ca3—P1v | 3.1960 (14) | P1—O10ii | 1.532 (3) |
Ca3—P3v | 3.1972 (14) | P1—O8xii | 1.538 (3) |
Ca3—P2v | 3.2004 (14) | P1—Ca3ii | 3.1960 (14) |
Ca4—O5v | 2.293 (3) | P1—Ca5ix | 3.3906 (12) |
Ca4—O6vi | 2.324 (3) | P2—O12ii | 1.533 (3) |
Ca4—O11vi | 2.326 (3) | P2—O7i | 1.538 (3) |
Ca4—O4v | 2.520 (3) | P2—Ca4ii | 3.0963 (11) |
Ca4—O12 | 2.524 (3) | P2—Ca3ii | 3.2004 (14) |
Ca4—Cl1Bvii | 2.800 (3) | P3—O11ii | 1.531 (3) |
Ca4—Cl1Avii | 2.800 (3) | P3—O9ix | 1.539 (3) |
Ca4—O8vi | 2.984 (3) | P3—Ca5ix | 3.0983 (12) |
Ca4—P2v | 3.0963 (11) | P3—Ca3ii | 3.1972 (14) |
Ca4—Cl1Bv | 3.230 (3) | P3—Ca4ii | 3.3906 (12) |
Ca4—Cl1A | 3.240 (3) | Cl1A—Cl1Avii | 0.842 (5) |
Ca4—P3v | 3.3906 (12) | Cl1A—Ca1i | 2.758 (3) |
Ca5—O2vi | 2.296 (3) | Cl1A—Ca4vii | 2.800 (3) |
Ca5—O10viii | 2.325 (3) | Cl1A—Ca5vii | 3.246 (3) |
Ca5—O1viii | 2.329 (3) | Cl1A—Ca1xiii | 3.274 (3) |
Ca5—O11ix | 2.525 (3) | Cl1B—Cl1Bx | 0.730 (5) |
Ca5—O6vi | 2.528 (3) | Cl1B—Ca4vii | 2.800 (3) |
Ca5—Cl1A | 2.794 (3) | Cl1B—Ca1i | 2.835 (3) |
Ca5—Cl1B | 2.798 (3) | Cl1B—Ca1viii | 3.198 (3) |
Ca5—O7viii | 2.983 (3) | Cl1B—Ca5x | 3.226 (3) |
Ca5—P3vi | 3.0983 (12) | Cl1B—Ca4ii | 3.230 (3) |
O3—Ca1—O12i | 87.29 (12) | O10viii—Ca5—Cl1A | 76.95 (10) |
O3—Ca1—O4i | 87.41 (12) | O1viii—Ca5—Cl1A | 127.22 (11) |
O12i—Ca1—O4i | 133.10 (10) | O11ix—Ca5—Cl1A | 95.84 (9) |
O3—Ca1—O1 | 75.49 (11) | O6vi—Ca5—Cl1A | 70.06 (10) |
O12i—Ca1—O1 | 140.10 (12) | O2vi—Ca5—Cl1B | 143.16 (11) |
O4i—Ca1—O1 | 82.52 (12) | O10viii—Ca5—Cl1B | 127.96 (11) |
O3—Ca1—O10ii | 75.42 (11) | O1viii—Ca5—Cl1B | 75.35 (10) |
O12i—Ca1—O10ii | 82.45 (12) | O11ix—Ca5—Cl1B | 70.46 (10) |
O4i—Ca1—O10ii | 140.17 (12) | O6vi—Ca5—Cl1B | 97.41 (10) |
O1—Ca1—O10ii | 58.63 (9) | Cl1A—Ca5—Cl1B | 55.13 (6) |
O3—Ca1—Cl1Ai | 143.68 (11) | O2vi—Ca5—O7viii | 104.55 (9) |
O12i—Ca1—Cl1Ai | 76.50 (10) | O10viii—Ca5—O7viii | 68.26 (11) |
O4i—Ca1—Cl1Ai | 127.23 (10) | O1viii—Ca5—O7viii | 68.34 (11) |
O1—Ca1—Cl1Ai | 96.44 (10) | O11ix—Ca5—O7viii | 150.61 (11) |
O10ii—Ca1—Cl1Ai | 70.42 (10) | O6vi—Ca5—O7viii | 150.57 (11) |
O3—Ca1—Cl1Bi | 143.21 (11) | Cl1A—Ca5—O7viii | 100.00 (8) |
O12i—Ca1—Cl1Bi | 127.91 (10) | Cl1B—Ca5—O7viii | 98.87 (8) |
O4i—Ca1—Cl1Bi | 75.88 (10) | O2vi—Ca5—P3vi | 70.26 (7) |
O1—Ca1—Cl1Bi | 70.06 (10) | O10viii—Ca5—P3vi | 110.88 (9) |
O10ii—Ca1—Cl1Bi | 96.73 (10) | O1viii—Ca5—P3vi | 110.74 (9) |
Cl1Ai—Ca1—Cl1Bi | 55.09 (6) | O11ix—Ca5—P3vi | 29.40 (8) |
O3—Ca1—O9i | 104.38 (9) | O6vi—Ca5—P3vi | 29.49 (8) |
O12i—Ca1—O9i | 68.21 (11) | Cl1A—Ca5—P3vi | 84.64 (6) |
O4i—Ca1—O9i | 68.19 (11) | Cl1B—Ca5—P3vi | 85.68 (6) |
O1—Ca1—O9i | 150.63 (11) | O7viii—Ca5—P3vi | 174.81 (6) |
O10ii—Ca1—O9i | 150.58 (11) | O2vi—Ca5—Cl1Bx | 133.99 (11) |
Cl1Ai—Ca1—O9i | 99.42 (8) | O10viii—Ca5—Cl1Bx | 138.35 (11) |
Cl1Bi—Ca1—O9i | 99.46 (9) | O1viii—Ca5—Cl1Bx | 65.16 (10) |
O3—Ca1—P1 | 70.40 (7) | O11ix—Ca5—Cl1Bx | 65.54 (10) |
O12i—Ca1—P1 | 110.88 (10) | O6vi—Ca5—Cl1Bx | 102.06 (9) |
O4i—Ca1—P1 | 110.93 (10) | Cl1A—Ca5—Cl1Bx | 66.38 (8) |
O1—Ca1—P1 | 29.43 (8) | Cl1B—Ca5—Cl1Bx | 11.30 (10) |
O10ii—Ca1—P1 | 29.45 (8) | O7viii—Ca5—Cl1Bx | 98.60 (8) |
Cl1Ai—Ca1—P1 | 85.20 (7) | P3vi—Ca5—Cl1Bx | 85.37 (6) |
Cl1Bi—Ca1—P1 | 85.14 (7) | O2vi—Ca5—Cl1Avii | 133.90 (11) |
O9i—Ca1—P1 | 174.79 (6) | O10viii—Ca5—Cl1Avii | 63.97 (10) |
O3—Ca1—Cl1Biii | 134.01 (10) | O1viii—Ca5—Cl1Avii | 138.73 (11) |
O12i—Ca1—Cl1Biii | 138.58 (10) | O11ix—Ca5—Cl1Avii | 103.24 (9) |
O4i—Ca1—Cl1Biii | 64.61 (10) | O6vi—Ca5—Cl1Avii | 66.07 (9) |
O1—Ca1—Cl1Biii | 65.71 (9) | Cl1A—Ca5—Cl1Avii | 13.55 (10) |
O10ii—Ca1—Cl1Biii | 102.59 (9) | Cl1B—Ca5—Cl1Avii | 68.63 (8) |
Cl1Ai—Ca1—Cl1Biii | 67.17 (8) | O7viii—Ca5—Cl1Avii | 97.60 (8) |
Cl1Bi—Ca1—Cl1Biii | 12.08 (9) | P3vi—Ca5—Cl1Avii | 86.35 (5) |
O9i—Ca1—Cl1Biii | 98.18 (8) | Cl1Bx—Ca5—Cl1Avii | 79.90 (5) |
P1—Ca1—Cl1Biii | 85.81 (6) | O2vi—Ca5—P1vi | 22.56 (7) |
O3—Ca1—Cl1Aiv | 133.90 (10) | O10viii—Ca5—P1vi | 78.83 (9) |
O12i—Ca1—Cl1Aiv | 64.67 (10) | O1viii—Ca5—P1vi | 78.88 (9) |
O4i—Ca1—Cl1Aiv | 138.57 (10) | O11ix—Ca5—P1vi | 94.93 (8) |
O1—Ca1—Cl1Aiv | 102.46 (9) | O6vi—Ca5—P1vi | 94.88 (8) |
O10ii—Ca1—Cl1Aiv | 65.64 (9) | Cl1A—Ca5—P1vi | 152.89 (7) |
Cl1Ai—Ca1—Cl1Aiv | 12.73 (10) | Cl1B—Ca5—P1vi | 151.75 (7) |
Cl1Bi—Ca1—Cl1Aiv | 67.82 (8) | O7viii—Ca5—P1vi | 81.98 (6) |
O9i—Ca1—Cl1Aiv | 98.25 (8) | P3vi—Ca5—P1vi | 92.82 (3) |
P1—Ca1—Cl1Aiv | 85.72 (6) | Cl1Bx—Ca5—P1vi | 140.45 (6) |
Cl1Biii—Ca1—Cl1Aiv | 79.90 (5) | Cl1Avii—Ca5—P1vi | 139.51 (6) |
O3—Ca1—P2 | 22.50 (7) | P1—O1—Ca5iii | 138.9 (2) |
O12i—Ca1—P2 | 78.80 (9) | P1—O1—Ca1 | 96.59 (15) |
O4i—Ca1—P2 | 78.84 (8) | Ca5iii—O1—Ca1 | 119.29 (14) |
O1—Ca1—P2 | 95.04 (8) | P1—O1—Ca2 | 91.16 (15) |
O10ii—Ca1—P2 | 95.00 (8) | Ca5iii—O1—Ca2 | 102.83 (11) |
Cl1Ai—Ca1—P2 | 152.68 (7) | Ca1—O1—Ca2 | 96.84 (11) |
Cl1Bi—Ca1—P2 | 152.02 (6) | P1—O2—Ca5ix | 122.68 (15) |
O9i—Ca1—P2 | 81.89 (6) | P1—O2—Ca3ii | 105.48 (16) |
P1—Ca1—P2 | 92.90 (3) | Ca5ix—O2—Ca3ii | 114.81 (13) |
Cl1Biii—Ca1—P2 | 139.98 (6) | P1—O2—Ca2 | 105.04 (16) |
Cl1Aiv—Ca1—P2 | 139.98 (6) | Ca5ix—O2—Ca2 | 114.22 (13) |
O7—Ca2—O9 | 77.66 (11) | Ca3ii—O2—Ca2 | 89.16 (9) |
O7—Ca2—O8 | 77.67 (10) | P2—O3—Ca1 | 122.84 (15) |
O9—Ca2—O8 | 77.67 (11) | P2—O3—Ca3ii | 105.49 (16) |
O7—Ca2—O3 | 89.86 (11) | Ca1—O3—Ca3ii | 114.56 (13) |
O9—Ca2—O3 | 126.49 (10) | P2—O3—Ca2 | 105.14 (16) |
O8—Ca2—O3 | 150.09 (10) | Ca1—O3—Ca2 | 114.26 (13) |
O7—Ca2—O2 | 126.55 (10) | Ca3ii—O3—Ca2 | 89.03 (9) |
O9—Ca2—O2 | 150.13 (10) | P2—O4—Ca1i | 138.6 (2) |
O8—Ca2—O2 | 90.01 (11) | P2—O4—Ca4ii | 96.57 (15) |
O3—Ca2—O2 | 75.65 (10) | Ca1i—O4—Ca4ii | 119.36 (13) |
O7—Ca2—O5 | 150.04 (10) | P2—O4—Ca2 | 91.25 (15) |
O9—Ca2—O5 | 89.98 (12) | Ca1i—O4—Ca2 | 103.02 (12) |
O8—Ca2—O5 | 126.63 (10) | Ca4ii—O4—Ca2 | 96.99 (12) |
O3—Ca2—O5 | 75.61 (10) | P3—O5—Ca4ii | 122.85 (15) |
O2—Ca2—O5 | 75.60 (10) | P3—O5—Ca3ii | 105.30 (16) |
O7—Ca2—O6 | 145.67 (11) | Ca4ii—O5—Ca3ii | 114.78 (13) |
O9—Ca2—O6 | 82.09 (10) | P3—O5—Ca2 | 105.02 (16) |
O8—Ca2—O6 | 71.06 (10) | Ca4ii—O5—Ca2 | 114.30 (13) |
O3—Ca2—O6 | 124.43 (10) | Ca3ii—O5—Ca2 | 89.06 (9) |
O2—Ca2—O6 | 68.14 (9) | P3—O6—Ca4ix | 139.05 (19) |
O5—Ca2—O6 | 55.78 (10) | P3—O6—Ca5ix | 96.30 (15) |
O7—Ca2—O4 | 82.17 (10) | Ca4ix—O6—Ca5ix | 119.13 (14) |
O9—Ca2—O4 | 71.00 (10) | P3—O6—Ca2 | 91.32 (16) |
O8—Ca2—O4 | 145.66 (11) | Ca4ix—O6—Ca2 | 103.13 (12) |
O3—Ca2—O4 | 55.71 (9) | Ca5ix—O6—Ca2 | 96.88 (11) |
O2—Ca2—O4 | 124.28 (10) | P2i—O7—Ca2 | 133.8 (2) |
O5—Ca2—O4 | 67.96 (10) | P2i—O7—Ca3 | 133.1 (2) |
O6—Ca2—O4 | 116.87 (10) | Ca2—O7—Ca3 | 87.83 (9) |
O7—Ca2—O1 | 71.04 (10) | P2i—O7—Ca5iii | 98.49 (12) |
O9—Ca2—O1 | 145.68 (11) | Ca2—O7—Ca5iii | 96.43 (10) |
O8—Ca2—O1 | 82.16 (10) | Ca3—O7—Ca5iii | 96.32 (10) |
O3—Ca2—O1 | 68.05 (10) | P1xi—O8—Ca2 | 133.6 (2) |
O2—Ca2—O1 | 55.73 (10) | P1xi—O8—Ca3 | 133.4 (2) |
O5—Ca2—O1 | 124.29 (10) | Ca2—O8—Ca3 | 87.81 (9) |
O6—Ca2—O1 | 117.04 (11) | P1xi—O8—Ca4ix | 98.35 (12) |
O4—Ca2—O1 | 117.01 (10) | Ca2—O8—Ca4ix | 96.31 (10) |
O7—Ca2—P2 | 88.53 (8) | Ca3—O8—Ca4ix | 96.36 (10) |
O9—Ca2—P2 | 99.44 (8) | P3vi—O9—Ca2 | 133.5 (2) |
O8—Ca2—P2 | 166.19 (8) | P3vi—O9—Ca3 | 133.3 (2) |
O3—Ca2—P2 | 27.56 (7) | Ca2—O9—Ca3 | 87.89 (9) |
O2—Ca2—P2 | 98.47 (8) | P3vi—O9—Ca1i | 98.34 (13) |
O5—Ca2—P2 | 66.45 (7) | Ca2—O9—Ca1i | 96.46 (10) |
O6—Ca2—P2 | 122.22 (7) | Ca3—O9—Ca1i | 96.41 (10) |
O4—Ca2—P2 | 28.44 (7) | P1v—O10—Ca5iii | 138.9 (2) |
O1—Ca2—P2 | 93.59 (8) | P1v—O10—Ca1v | 96.43 (15) |
O7—Ca2—P1 | 99.43 (8) | Ca5iii—O10—Ca1v | 119.23 (14) |
O9—Ca2—P1 | 166.25 (8) | P1v—O10—Ca3 | 90.56 (15) |
O8—Ca2—P1 | 88.58 (8) | Ca5iii—O10—Ca3 | 103.88 (12) |
O3—Ca2—P1 | 66.52 (7) | Ca1v—O10—Ca3 | 96.46 (11) |
O2—Ca2—P1 | 27.62 (7) | P3v—O11—Ca4ix | 138.94 (19) |
O5—Ca2—P1 | 98.50 (8) | P3v—O11—Ca5vi | 96.55 (15) |
O6—Ca2—P1 | 93.70 (7) | Ca4ix—O11—Ca5vi | 119.20 (14) |
O4—Ca2—P1 | 122.23 (7) | P3v—O11—Ca3 | 90.52 (16) |
O1—Ca2—P1 | 28.40 (7) | Ca4ix—O11—Ca3 | 103.76 (12) |
P2—Ca2—P1 | 93.88 (3) | Ca5vi—O11—Ca3 | 96.45 (11) |
O7—Ca2—P3 | 166.31 (8) | P2v—O12—Ca1i | 138.9 (2) |
O9—Ca2—P3 | 88.65 (8) | P2v—O12—Ca4 | 96.46 (15) |
O8—Ca2—P3 | 99.50 (8) | Ca1i—O12—Ca4 | 119.18 (13) |
O3—Ca2—P3 | 98.51 (8) | P2v—O12—Ca3 | 90.65 (15) |
O2—Ca2—P3 | 66.43 (7) | Ca1i—O12—Ca3 | 103.88 (12) |
O5—Ca2—P3 | 27.64 (7) | Ca4—O12—Ca3 | 96.50 (12) |
O6—Ca2—P3 | 28.45 (7) | O10ii—P1—O1 | 107.49 (15) |
O4—Ca2—P3 | 93.57 (7) | O10ii—P1—O8xii | 112.30 (19) |
O1—Ca2—P3 | 122.15 (8) | O1—P1—O8xii | 111.94 (19) |
P2—Ca2—P3 | 93.89 (3) | O10ii—P1—O2 | 106.65 (19) |
P1—Ca2—P3 | 93.85 (3) | O1—P1—O2 | 107.05 (19) |
O9—Ca3—O8 | 76.77 (11) | O8xii—P1—O2 | 111.11 (15) |
O9—Ca3—O7 | 76.66 (10) | O10ii—P1—Ca1 | 54.12 (13) |
O8—Ca3—O7 | 76.70 (10) | O1—P1—Ca1 | 53.98 (13) |
O9—Ca3—O2v | 150.10 (10) | O8xii—P1—Ca1 | 136.50 (11) |
O8—Ca3—O2v | 89.76 (12) | O2—P1—Ca1 | 112.39 (11) |
O7—Ca3—O2v | 126.52 (10) | O10ii—P1—Ca3ii | 60.79 (13) |
O9—Ca3—O5v | 89.77 (12) | O1—P1—Ca3ii | 111.37 (13) |
O8—Ca3—O5v | 126.55 (10) | O8xii—P1—Ca3ii | 135.90 (14) |
O7—Ca3—O5v | 150.00 (10) | O2—P1—Ca3ii | 46.74 (12) |
O2v—Ca3—O5v | 76.88 (10) | Ca1—P1—Ca3ii | 78.16 (3) |
O9—Ca3—O3v | 126.39 (11) | O10ii—P1—Ca2 | 111.83 (13) |
O8—Ca3—O3v | 150.12 (10) | O1—P1—Ca2 | 60.44 (13) |
O7—Ca3—O3v | 89.84 (11) | O8xii—P1—Ca2 | 135.19 (14) |
O2v—Ca3—O3v | 76.88 (10) | O2—P1—Ca2 | 47.34 (13) |
O5v—Ca3—O3v | 76.75 (10) | Ca1—P1—Ca2 | 78.23 (3) |
O9—Ca3—O10 | 144.22 (11) | Ca3ii—P1—Ca2 | 64.34 (3) |
O8—Ca3—O10 | 81.69 (10) | O10ii—P1—Ca5ix | 122.08 (14) |
O7—Ca3—O10 | 70.75 (10) | O1—P1—Ca5ix | 122.20 (14) |
O2v—Ca3—O10 | 56.07 (10) | O8xii—P1—Ca5ix | 76.36 (11) |
O5v—Ca3—O10 | 125.98 (10) | Ca1—P1—Ca5ix | 147.14 (4) |
O3v—Ca3—O10 | 68.63 (10) | Ca3ii—P1—Ca5ix | 74.06 (3) |
O9—Ca3—O12 | 70.74 (10) | Ca2—P1—Ca5ix | 74.16 (3) |
O8—Ca3—O12 | 144.32 (11) | O10ii—P1—Ca4iv | 80.29 (13) |
O7—Ca3—O12 | 81.76 (10) | O1—P1—Ca4iv | 80.12 (13) |
O2v—Ca3—O12 | 125.90 (11) | O8xii—P1—Ca4iv | 56.27 (10) |
O5v—Ca3—O12 | 68.46 (10) | O2—P1—Ca4iv | 167.37 (11) |
O3v—Ca3—O12 | 55.95 (10) | Ca1—P1—Ca4iv | 80.23 (3) |
O10—Ca3—O12 | 117.42 (11) | Ca3ii—P1—Ca4iv | 141.05 (5) |
O9—Ca3—O11 | 81.78 (10) | Ca2—P1—Ca4iv | 140.51 (5) |
O8—Ca3—O11 | 70.77 (10) | Ca5ix—P1—Ca4iv | 132.62 (3) |
O7—Ca3—O11 | 144.25 (11) | O12ii—P2—O4 | 107.45 (15) |
O2v—Ca3—O11 | 68.53 (10) | O12ii—P2—O7i | 112.1 (2) |
O5v—Ca3—O11 | 56.07 (10) | O4—P2—O7i | 112.2 (2) |
O3v—Ca3—O11 | 125.88 (10) | O12ii—P2—O3 | 106.68 (19) |
O10—Ca3—O11 | 117.47 (11) | O4—P2—O3 | 106.86 (19) |
O12—Ca3—O11 | 117.42 (10) | O7i—P2—O3 | 111.22 (15) |
O9—Ca3—P1v | 165.25 (9) | O12ii—P2—Ca4ii | 54.08 (13) |
O8—Ca3—P1v | 88.50 (8) | O4—P2—Ca4ii | 53.95 (13) |
O7—Ca3—P1v | 99.39 (8) | O7i—P2—Ca4ii | 136.34 (11) |
O2v—Ca3—P1v | 27.78 (7) | O3—P2—Ca4ii | 112.45 (11) |
O5v—Ca3—P1v | 99.85 (8) | O12ii—P2—Ca3ii | 60.74 (14) |
O3v—Ca3—P1v | 67.23 (7) | O4—P2—Ca3ii | 111.18 (14) |
O10—Ca3—P1v | 28.65 (7) | O7i—P2—Ca3ii | 135.86 (14) |
O12—Ca3—P1v | 123.18 (8) | O3—P2—Ca3ii | 46.82 (12) |
O11—Ca3—P1v | 94.27 (7) | Ca4ii—P2—Ca3ii | 78.15 (3) |
O9—Ca3—P3v | 88.54 (8) | O12ii—P2—Ca2 | 111.75 (14) |
O8—Ca3—P3v | 99.37 (8) | O4—P2—Ca2 | 60.31 (14) |
O7—Ca3—P3v | 165.18 (8) | O7i—P2—Ca2 | 135.45 (14) |
O2v—Ca3—P3v | 67.18 (7) | O3—P2—Ca2 | 47.29 (12) |
O5v—Ca3—P3v | 27.82 (7) | Ca4ii—P2—Ca2 | 78.25 (3) |
O3v—Ca3—P3v | 99.77 (8) | Ca3ii—P2—Ca2 | 64.30 (3) |
O10—Ca3—P3v | 123.26 (8) | O12ii—P2—Ca1 | 121.97 (13) |
O12—Ca3—P3v | 94.23 (7) | O4—P2—Ca1 | 122.19 (13) |
O11—Ca3—P3v | 28.60 (7) | O7i—P2—Ca1 | 76.55 (11) |
P1v—Ca3—P3v | 94.75 (4) | Ca4ii—P2—Ca1 | 147.11 (4) |
O9—Ca3—P2v | 99.35 (8) | Ca3ii—P2—Ca1 | 73.99 (3) |
O8—Ca3—P2v | 165.26 (8) | Ca2—P2—Ca1 | 74.15 (3) |
O7—Ca3—P2v | 88.57 (8) | O12ii—P2—Ca5x | 80.30 (14) |
O2v—Ca3—P2v | 99.78 (8) | O4—P2—Ca5x | 80.29 (14) |
O5v—Ca3—P2v | 67.10 (7) | O7i—P2—Ca5x | 56.15 (10) |
O3v—Ca3—P2v | 27.69 (7) | O3—P2—Ca5x | 167.36 (11) |
O10—Ca3—P2v | 94.26 (8) | Ca4ii—P2—Ca5x | 80.19 (3) |
O12—Ca3—P2v | 28.61 (7) | Ca3ii—P2—Ca5x | 141.01 (4) |
O11—Ca3—P2v | 123.16 (8) | Ca2—P2—Ca5x | 140.55 (4) |
P1v—Ca3—P2v | 94.71 (4) | Ca1—P2—Ca5x | 132.70 (3) |
P3v—Ca3—P2v | 94.70 (4) | O11ii—P3—O6 | 107.67 (15) |
O5v—Ca4—O6vi | 87.18 (12) | O11ii—P3—O9ix | 112.24 (19) |
O5v—Ca4—O11vi | 87.39 (12) | O6—P3—O9ix | 111.91 (19) |
O6vi—Ca4—O11vi | 133.19 (10) | O11ii—P3—O5 | 106.87 (19) |
O5v—Ca4—O4v | 75.38 (11) | O6—P3—O5 | 106.78 (19) |
O6vi—Ca4—O4v | 140.14 (11) | O9ix—P3—O5 | 111.07 (15) |
O11vi—Ca4—O4v | 82.28 (11) | O11ii—P3—Ca5ix | 54.06 (13) |
O5v—Ca4—O12 | 75.31 (11) | O6—P3—Ca5ix | 54.21 (13) |
O6vi—Ca4—O12 | 82.44 (11) | O9ix—P3—Ca5ix | 136.41 (11) |
O11vi—Ca4—O12 | 140.01 (11) | O5—P3—Ca5ix | 112.52 (11) |
O4v—Ca4—O12 | 58.71 (9) | O11ii—P3—Ca3ii | 60.87 (14) |
O5v—Ca4—Cl1Bvii | 142.68 (11) | O6—P3—Ca3ii | 111.32 (13) |
O6vi—Ca4—Cl1Bvii | 128.48 (10) | O9ix—P3—Ca3ii | 135.94 (14) |
O11vi—Ca4—Cl1Bvii | 75.72 (10) | O5—P3—Ca3ii | 46.88 (12) |
O4v—Ca4—Cl1Bvii | 69.59 (10) | Ca5ix—P3—Ca3ii | 78.17 (3) |
O12—Ca4—Cl1Bvii | 96.55 (10) | O11ii—P3—Ca2 | 111.85 (13) |
O5v—Ca4—Cl1Avii | 144.18 (10) | O6—P3—Ca2 | 60.23 (14) |
O6vi—Ca4—Cl1Avii | 76.80 (10) | O9ix—P3—Ca2 | 135.25 (14) |
O11vi—Ca4—Cl1Avii | 126.76 (10) | O5—P3—Ca2 | 47.34 (12) |
O4v—Ca4—Cl1Avii | 96.73 (10) | Ca5ix—P3—Ca2 | 78.25 (3) |
O12—Ca4—Cl1Avii | 71.00 (9) | Ca3ii—P3—Ca2 | 64.33 (3) |
Cl1Bvii—Ca4—Cl1Avii | 55.03 (6) | O11ii—P3—Ca4ii | 122.18 (14) |
O5v—Ca4—O8vi | 104.49 (9) | O6—P3—Ca4ii | 121.88 (14) |
O6vi—Ca4—O8vi | 68.32 (11) | O9ix—P3—Ca4ii | 76.46 (11) |
O11vi—Ca4—O8vi | 68.25 (11) | Ca5ix—P3—Ca4ii | 147.13 (4) |
O4v—Ca4—O8vi | 150.45 (11) | Ca3ii—P3—Ca4ii | 74.05 (3) |
O12—Ca4—O8vi | 150.67 (11) | Ca2—P3—Ca4ii | 74.12 (3) |
Cl1Bvii—Ca4—O8vi | 99.78 (8) | O11ii—P3—Ca1xiv | 80.21 (14) |
Cl1Avii—Ca4—O8vi | 99.04 (8) | O6—P3—Ca1xiv | 80.25 (14) |
O5v—Ca4—P2v | 70.35 (7) | O9ix—P3—Ca1xiv | 56.26 (11) |
O6vi—Ca4—P2v | 110.89 (9) | O5—P3—Ca1xiv | 167.33 (11) |
O11vi—Ca4—P2v | 110.76 (9) | Ca5ix—P3—Ca1xiv | 80.15 (3) |
O4v—Ca4—P2v | 29.48 (8) | Ca3ii—P3—Ca1xiv | 141.06 (4) |
O12—Ca4—P2v | 29.47 (8) | Ca2—P3—Ca1xiv | 140.44 (4) |
Cl1Bvii—Ca4—P2v | 84.71 (6) | Ca4ii—P3—Ca1xiv | 132.72 (3) |
Cl1Avii—Ca4—P2v | 85.61 (6) | Cl1Avii—Cl1A—Ca1i | 121.1 (4) |
O8vi—Ca4—P2v | 174.84 (6) | Cl1Avii—Cl1A—Ca5 | 115.4 (4) |
O5v—Ca4—Cl1Bv | 134.70 (10) | Ca1i—Cl1A—Ca5 | 101.34 (9) |
O6vi—Ca4—Cl1Bv | 138.00 (10) | Cl1Avii—Cl1A—Ca4vii | 114.4 (4) |
O11vi—Ca4—Cl1Bv | 64.93 (10) | Ca1i—Cl1A—Ca4vii | 101.26 (9) |
O4v—Ca4—Cl1Bv | 66.31 (9) | Ca5—Cl1A—Ca4vii | 100.34 (8) |
O12—Ca4—Cl1Bv | 102.74 (10) | Cl1Avii—Cl1A—Ca4 | 51.9 (4) |
Cl1Bvii—Ca4—Cl1Bv | 11.26 (10) | Ca1i—Cl1A—Ca4 | 88.02 (7) |
Cl1Avii—Ca4—Cl1Bv | 66.25 (8) | Ca5—Cl1A—Ca4 | 87.50 (8) |
O8vi—Ca4—Cl1Bv | 97.73 (8) | Ca4vii—Cl1A—Ca4 | 166.31 (10) |
P2v—Ca4—Cl1Bv | 86.18 (5) | Cl1Avii—Cl1A—Ca5vii | 51.0 (3) |
O5v—Ca4—Cl1A | 133.22 (10) | Ca1i—Cl1A—Ca5vii | 87.98 (7) |
O6vi—Ca4—Cl1A | 64.34 (10) | Ca5—Cl1A—Ca5vii | 166.45 (10) |
O11vi—Ca4—Cl1A | 139.26 (10) | Ca4vii—Cl1A—Ca5vii | 87.28 (8) |
O4v—Ca4—Cl1A | 102.60 (9) | Ca4—Cl1A—Ca5vii | 82.96 (6) |
O12—Ca4—Cl1A | 65.24 (9) | Cl1Avii—Cl1A—Ca1xiii | 46.2 (3) |
Cl1Bvii—Ca4—Cl1A | 68.69 (8) | Ca1i—Cl1A—Ca1xiii | 167.27 (10) |
Cl1Avii—Ca4—Cl1A | 13.69 (10) | Ca5—Cl1A—Ca1xiii | 86.84 (7) |
O8vi—Ca4—Cl1A | 98.49 (8) | Ca4vii—Cl1A—Ca1xiii | 86.66 (7) |
P2v—Ca4—Cl1A | 85.48 (5) | Ca4—Cl1A—Ca1xiii | 82.55 (6) |
Cl1Bv—Ca4—Cl1A | 79.93 (5) | Ca5vii—Cl1A—Ca1xiii | 82.41 (6) |
O5v—Ca4—P3v | 22.54 (7) | Cl1Bx—Cl1B—Ca4vii | 120.3 (5) |
O6vi—Ca4—P3v | 78.69 (9) | Cl1Bx—Cl1B—Ca5 | 120.1 (5) |
O11vi—Ca4—P3v | 78.84 (9) | Ca4vii—Cl1B—Ca5 | 100.26 (8) |
O4v—Ca4—P3v | 94.94 (8) | Cl1Bx—Cl1B—Ca1i | 113.6 (4) |
O12—Ca4—P3v | 94.93 (8) | Ca4vii—Cl1B—Ca1i | 99.40 (9) |
Cl1Bvii—Ca4—P3v | 151.67 (7) | Ca5—Cl1B—Ca1i | 99.36 (9) |
Cl1Avii—Ca4—P3v | 153.07 (7) | Cl1Bx—Cl1B—Ca1viii | 54.3 (4) |
O8vi—Ca4—P3v | 81.95 (6) | Ca4vii—Cl1B—Ca1viii | 88.30 (8) |
P2v—Ca4—P3v | 92.89 (3) | Ca5—Cl1B—Ca1viii | 88.30 (7) |
Cl1Bv—Ca4—P3v | 140.56 (6) | Ca1i—Cl1B—Ca1viii | 167.92 (9) |
Cl1A—Ca4—P3v | 139.38 (6) | Cl1Bx—Cl1B—Ca5x | 48.6 (4) |
O2vi—Ca5—O10viii | 87.47 (13) | Ca4vii—Cl1B—Ca5x | 87.69 (8) |
O2vi—Ca5—O1viii | 87.29 (13) | Ca5—Cl1B—Ca5x | 168.70 (10) |
O10viii—Ca5—O1viii | 133.28 (10) | Ca1i—Cl1B—Ca5x | 87.12 (7) |
O2vi—Ca5—O11ix | 75.25 (11) | Ca1viii—Cl1B—Ca5x | 83.89 (7) |
O10viii—Ca5—O11ix | 140.06 (12) | Cl1Bx—Cl1B—Ca4ii | 48.5 (4) |
O1viii—Ca5—O11ix | 82.36 (11) | Ca4vii—Cl1B—Ca4ii | 168.74 (10) |
O2vi—Ca5—O6vi | 75.32 (11) | Ca5—Cl1B—Ca4ii | 87.65 (8) |
O10viii—Ca5—O6vi | 82.40 (11) | Ca1i—Cl1B—Ca4ii | 87.08 (7) |
O1viii—Ca5—O6vi | 140.01 (12) | Ca1viii—Cl1B—Ca4ii | 83.90 (7) |
O11ix—Ca5—O6vi | 58.64 (9) | Ca5x—Cl1B—Ca4ii | 83.42 (6) |
O2vi—Ca5—Cl1A | 143.49 (10) |
Symmetry codes: (i) −x+1, −y+2, −z; (ii) x, y+1, z; (iii) x+1, y, z; (iv) x+1, y+1, z; (v) x, y−1, z; (vi) −x+1, y−1/2, −z+1/2; (vii) −x, −y+1, −z; (viii) x−1, y, z; (ix) −x+1, y+1/2, −z+1/2; (x) −x, −y+2, −z; (xi) −x+2, y−1/2, −z+1/2; (xii) −x+2, y+1/2, −z+1/2; (xiii) x−1, y−1, z; (xiv) x, −y+5/2, z+1/2. |
3(O4P)·0.54(Cl)·0.46(OH)·5(Ca) | Dx = 3.176 Mg m−3 |
Mr = 512.32 | Mo Kα radiation, λ = 0.7107 Å |
Trigonal, P63/m | Cell parameters from 1952 reflections |
Hall symbol: -P 6c | θ = 3.9–26.3° |
a = 9.5377 (3) Å | µ = 3.16 mm−1 |
c = 6.7999 (5) Å | T = 100 K |
V = 535.70 (5) Å3 | Prism, colourless |
Z = 2 | 0.48 × 0.11 × 0.06 mm |
F(000) = 509 |
BRUKER APPEX-II CCD diffractometer | 485 independent reflections |
Radiation source: fine-focus sealed tube | 456 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.044 |
ω and phi scans | θmax = 28.3°, θmin = 2.5° |
Absorption correction: multi-scan BRUKER SADABS | h = −12→12 |
Tmin = 0.685, Tmax = 1 | k = −12→12 |
2425 measured reflections | l = −9→9 |
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.027 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.064 | H atoms treated by a mixture of independent and constrained refinement |
S = 1.18 | w = 1/[σ2(Fo2) + (0.0265P)2 + 1.1517P] where P = (Fo2 + 2Fc2)/3 |
485 reflections | (Δ/σ)max < 0.001 |
47 parameters | Δρmax = 0.87 e Å−3 |
15 restraints | Δρmin = −0.86 e Å−3 |
3(O4P)·0.54(Cl)·0.46(OH)·5(Ca) | Z = 2 |
Mr = 512.32 | Mo Kα radiation |
Trigonal, P63/m | µ = 3.16 mm−1 |
a = 9.5377 (3) Å | T = 100 K |
c = 6.7999 (5) Å | 0.48 × 0.11 × 0.06 mm |
V = 535.70 (5) Å3 |
BRUKER APPEX-II CCD diffractometer | 485 independent reflections |
Absorption correction: multi-scan BRUKER SADABS | 456 reflections with I > 2σ(I) |
Tmin = 0.685, Tmax = 1 | Rint = 0.044 |
2425 measured reflections |
R[F2 > 2σ(F2)] = 0.027 | 15 restraints |
wR(F2) = 0.064 | H atoms treated by a mixture of independent and constrained refinement |
S = 1.18 | Δρmax = 0.87 e Å−3 |
485 reflections | Δρmin = −0.86 e Å−3 |
47 parameters |
Geometry. All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell s.u.'s are taken into account individually in the estimation of s.u.'s in distances, angles and torsion angles; correlations between s.u.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > 2σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Ca1 | 0.3333 | 0.6667 | 1.00259 (11) | 0.00759 (19) | |
Ca2 | 0.74382 (8) | 0.74544 (8) | 0.25 | 0.01107 (19) | |
P1 | 0.59634 (9) | 0.62795 (9) | 0.75 | 0.00513 (19) | |
O2 | 0.4093 (3) | 0.5341 (3) | 0.75 | 0.0144 (5) | |
O3 | 0.6482 (2) | 0.7356 (2) | 0.5677 (3) | 0.0205 (4) | |
O4 | 0.6639 (3) | 0.5117 (3) | 0.75 | 0.0087 (4) | |
Cl1 | 1 | 1 | 0.4609 (7) | 0.014 | 0.272 (4) |
O1 | 1 | 1 | 0.128 (3) | 0.010 (2) | 0.150 (7) |
H1 | 1 | 1 | 0 | 0.012* | 0.300 (13) |
O1A | 1 | 1 | 0.25 | 0.0117 (15) | 0.155 (11) |
H1A | 1 | 1 | 0.106 (3) | 0.014* | 0.078 (6) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Ca1 | 0.0094 (2) | 0.0094 (2) | 0.0040 (4) | 0.00471 (12) | 0 | 0 |
Ca2 | 0.0173 (3) | 0.0158 (3) | 0.0048 (3) | 0.0117 (3) | 0 | 0 |
P1 | 0.0074 (4) | 0.0056 (3) | 0.0041 (4) | 0.0046 (3) | 0 | 0 |
O2 | 0.0083 (10) | 0.0112 (11) | 0.0250 (13) | 0.0059 (9) | 0 | 0 |
O3 | 0.0381 (11) | 0.0176 (8) | 0.0166 (9) | 0.0222 (8) | 0.0177 (8) | 0.0114 (7) |
O4 | 0.0120 (10) | 0.0089 (10) | 0.0090 (11) | 0.0080 (9) | 0 | 0 |
Cl1 | 0.008 | 0.008 | 0.026 | 0.004 | 0 | 0 |
O1 | 0.003 (2) | 0.003 (2) | 0.024 (4) | 0.0015 (11) | 0 | 0 |
O1A | 0.0052 (18) | 0.0052 (18) | 0.025 (3) | 0.0026 (9) | 0 | 0 |
Ca1—O4i | 2.4021 (16) | P1—O2 | 1.545 (2) |
Ca1—O4ii | 2.4021 (16) | P1—Ca2xiii | 3.1073 (10) |
Ca1—O4iii | 2.4021 (16) | P1—Ca1viii | 3.2102 (7) |
Ca1—O2iv | 2.4473 (17) | P1—Ca2ix | 3.4139 (10) |
Ca1—O2v | 2.4473 (17) | P1—Ca2xii | 3.4187 (10) |
Ca1—O2 | 2.4473 (17) | O2—Ca2ix | 2.312 (2) |
Ca1—O3vi | 2.776 (2) | O2—Ca1viii | 2.4473 (17) |
Ca1—O3vii | 2.776 (2) | O3—Ca2xiii | 2.5458 (19) |
Ca1—O3viii | 2.776 (2) | O3—Ca1viii | 2.776 (2) |
Ca1—P1v | 3.2102 (7) | O4—Ca1xiv | 2.4021 (16) |
Ca1—P1iv | 3.2102 (8) | O4—Ca1iii | 2.4021 (16) |
Ca1—P1 | 3.2102 (7) | O4—Ca2xii | 2.832 (2) |
Ca2—O2ix | 2.312 (2) | Cl1—Cl1xv | 0.532 (9) |
Ca2—O3x | 2.3283 (18) | Cl1—Ca2xvi | 2.827 (2) |
Ca2—O3 | 2.3283 (18) | Cl1—Ca2xvii | 2.827 (2) |
Ca2—O1A | 2.4357 (7) | Cl1—Ca2xv | 3.130 (3) |
Ca2—O3xi | 2.5458 (19) | Cl1—Ca2xiii | 3.130 (3) |
Ca2—O3xii | 2.5458 (19) | Cl1—Ca2xii | 3.130 (3) |
Ca2—O1x | 2.572 (6) | O1—O1x | 1.65 (4) |
Ca2—O1 | 2.572 (6) | O1—O1xviii | 1.75 (4) |
Ca2—Cl1 | 2.827 (2) | O1—Ca2xvi | 2.572 (6) |
Ca2—Cl1x | 2.827 (2) | O1—Ca2xvii | 2.572 (6) |
Ca2—O4xiii | 2.832 (2) | O1—H1 | 0.873 (18) |
Ca2—P1xii | 3.1073 (10) | O1—H1A | 0.16 (3) |
Ca2—H1A | 2.626 (8) | O1A—Ca2xvi | 2.4357 (7) |
P1—O3viii | 1.5259 (18) | O1A—Ca2xvii | 2.4357 (7) |
P1—O3 | 1.5259 (18) | O1A—H1A | 0.98 (2) |
P1—O4 | 1.536 (2) | ||
O4i—Ca1—O4ii | 76.36 (6) | O2ix—Ca2—P1xii | 69.80 (6) |
O4i—Ca1—O4iii | 76.36 (6) | O3x—Ca2—P1xii | 109.10 (5) |
O4ii—Ca1—O4iii | 76.36 (6) | O3—Ca2—P1xii | 109.10 (5) |
O4i—Ca1—O2iv | 90.84 (5) | O1A—Ca2—P1xii | 83.03 (2) |
O4ii—Ca1—O2iv | 151.98 (8) | O3xi—Ca2—P1xii | 29.22 (4) |
O4iii—Ca1—O2iv | 125.25 (7) | O3xii—Ca2—P1xii | 29.22 (4) |
O4i—Ca1—O2v | 125.25 (7) | O1x—Ca2—P1xii | 83.41 (3) |
O4ii—Ca1—O2v | 90.84 (5) | O1—Ca2—P1xii | 83.41 (3) |
O4iii—Ca1—O2v | 151.98 (8) | Cl1—Ca2—P1xii | 84.00 (2) |
O2iv—Ca1—O2v | 76.18 (6) | Cl1x—Ca2—P1xii | 84.00 (2) |
O4i—Ca1—O2 | 151.98 (8) | O4xiii—Ca2—P1xii | 174.03 (5) |
O4ii—Ca1—O2 | 125.25 (7) | O2ix—Ca2—H1A | 145.6 (3) |
O4iii—Ca1—O2 | 90.84 (5) | O3x—Ca2—H1A | 81.7 (4) |
O2iv—Ca1—O2 | 76.18 (6) | O3—Ca2—H1A | 123.3 (4) |
O2v—Ca1—O2 | 76.18 (6) | O1A—Ca2—H1A | 22.0 (4) |
O4i—Ca1—O3vi | 69.94 (6) | O3xi—Ca2—H1A | 71.89 (19) |
O4ii—Ca1—O3vi | 83.94 (6) | O3xii—Ca2—H1A | 93.1 (2) |
O4iii—Ca1—O3vi | 144.11 (6) | O1x—Ca2—H1A | 40.7 (6) |
O2iv—Ca1—O3vi | 68.19 (7) | O1—Ca2—H1A | 3.2 (6) |
O2v—Ca1—O3vi | 55.73 (6) | Cl1—Ca2—H1A | 52.5 (4) |
O2—Ca1—O3vi | 124.90 (6) | Cl1x—Ca2—H1A | 8.5 (4) |
O4i—Ca1—O3vii | 83.94 (7) | O4xiii—Ca2—H1A | 101.98 (6) |
O4ii—Ca1—O3vii | 144.11 (6) | P1xii—Ca2—H1A | 83.54 (3) |
O4iii—Ca1—O3vii | 69.94 (6) | O3viii—P1—O3 | 108.69 (15) |
O2iv—Ca1—O3vii | 55.73 (6) | O3viii—P1—O4 | 111.96 (8) |
O2v—Ca1—O3vii | 124.90 (6) | O3—P1—O4 | 111.96 (8) |
O2—Ca1—O3vii | 68.19 (7) | O3viii—P1—O2 | 106.37 (10) |
O3vi—Ca1—O3vii | 117.10 (2) | O3—P1—O2 | 106.37 (10) |
O4i—Ca1—O3viii | 144.11 (6) | O4—P1—O2 | 111.18 (13) |
O4ii—Ca1—O3viii | 69.94 (6) | O3viii—P1—Ca2xiii | 54.53 (7) |
O4iii—Ca1—O3viii | 83.94 (6) | O3—P1—Ca2xiii | 54.53 (7) |
O2iv—Ca1—O3viii | 124.90 (6) | O4—P1—Ca2xiii | 135.36 (10) |
O2v—Ca1—O3viii | 68.19 (7) | O2—P1—Ca2xiii | 113.46 (9) |
O2—Ca1—O3viii | 55.73 (6) | O3viii—P1—Ca1viii | 111.49 (7) |
O3vi—Ca1—O3viii | 117.10 (2) | O3—P1—Ca1viii | 59.80 (8) |
O3vii—Ca1—O3viii | 117.10 (2) | O4—P1—Ca1viii | 135.80 (6) |
O4i—Ca1—P1v | 98.30 (5) | O2—P1—Ca1viii | 47.49 (6) |
O4ii—Ca1—P1v | 90.41 (5) | Ca2xiii—P1—Ca1viii | 78.690 (19) |
O4iii—Ca1—P1v | 166.54 (5) | O3viii—P1—Ca1 | 59.80 (8) |
O2iv—Ca1—P1v | 66.55 (5) | O3—P1—Ca1 | 111.49 (7) |
O2v—Ca1—P1v | 27.74 (5) | O4—P1—Ca1 | 135.80 (6) |
O2—Ca1—P1v | 99.01 (5) | O2—P1—Ca1 | 47.49 (6) |
O3vi—Ca1—P1v | 28.36 (4) | Ca2xiii—P1—Ca1 | 78.690 (19) |
O3vii—Ca1—P1v | 122.28 (4) | Ca1viii—P1—Ca1 | 64.69 (3) |
O3viii—Ca1—P1v | 93.99 (4) | O3viii—P1—Ca2ix | 121.42 (9) |
O4i—Ca1—P1iv | 90.41 (5) | O3—P1—Ca2ix | 121.42 (9) |
O4ii—Ca1—P1iv | 166.54 (5) | O4—P1—Ca2ix | 76.68 (9) |
O4iii—Ca1—P1iv | 98.30 (5) | Ca2xiii—P1—Ca2ix | 147.96 (3) |
O2iv—Ca1—P1iv | 27.74 (5) | Ca1viii—P1—Ca2ix | 74.353 (18) |
O2v—Ca1—P1iv | 99.01 (5) | Ca1—P1—Ca2ix | 74.353 (18) |
O2—Ca1—P1iv | 66.55 (5) | O3viii—P1—Ca2xii | 81.29 (8) |
O3vi—Ca1—P1iv | 93.99 (4) | O3—P1—Ca2xii | 81.29 (8) |
O3vii—Ca1—P1iv | 28.36 (4) | O4—P1—Ca2xii | 54.97 (9) |
O3viii—Ca1—P1iv | 122.28 (4) | O2—P1—Ca2xii | 166.14 (9) |
P1v—Ca1—P1iv | 94.048 (18) | Ca2xiii—P1—Ca2xii | 80.39 (3) |
O4i—Ca1—P1 | 166.54 (5) | Ca1viii—P1—Ca2xii | 141.032 (18) |
O4ii—Ca1—P1 | 98.30 (5) | Ca1—P1—Ca2xii | 141.032 (18) |
O4iii—Ca1—P1 | 90.41 (5) | Ca2ix—P1—Ca2xii | 131.65 (3) |
O2iv—Ca1—P1 | 99.01 (5) | P1—O2—Ca2ix | 123.27 (13) |
O2v—Ca1—P1 | 66.55 (5) | P1—O2—Ca1 | 104.77 (9) |
O2—Ca1—P1 | 27.74 (5) | Ca2ix—O2—Ca1 | 114.60 (7) |
O3vi—Ca1—P1 | 122.28 (4) | P1—O2—Ca1viii | 104.77 (9) |
O3vii—Ca1—P1 | 93.99 (4) | Ca2ix—O2—Ca1viii | 114.60 (7) |
O3viii—Ca1—P1 | 28.36 (4) | Ca1—O2—Ca1viii | 89.15 (8) |
P1v—Ca1—P1 | 94.048 (19) | P1—O3—Ca2 | 140.32 (10) |
P1iv—Ca1—P1 | 94.048 (18) | P1—O3—Ca2xiii | 96.25 (9) |
O2ix—Ca2—O3x | 86.83 (5) | Ca2—O3—Ca2xiii | 118.13 (7) |
O2ix—Ca2—O3 | 86.83 (5) | P1—O3—Ca1viii | 91.84 (9) |
O3x—Ca2—O3 | 136.18 (11) | Ca2—O3—Ca1viii | 101.85 (8) |
O2ix—Ca2—O1A | 152.84 (6) | Ca2xiii—O3—Ca1viii | 97.57 (6) |
O3x—Ca2—O1A | 102.57 (5) | P1—O4—Ca1xiv | 131.95 (6) |
O3—Ca2—O1A | 102.57 (5) | P1—O4—Ca1iii | 131.95 (6) |
O2ix—Ca2—O3xi | 74.33 (7) | Ca1xiv—O4—Ca1iii | 88.91 (7) |
O3x—Ca2—O3xi | 80.78 (4) | P1—O4—Ca2xii | 98.67 (10) |
O3—Ca2—O3xi | 138.02 (7) | Ca1xiv—O4—Ca2xii | 98.43 (7) |
O1A—Ca2—O3xi | 82.02 (5) | Ca1iii—O4—Ca2xii | 98.43 (7) |
O2ix—Ca2—O3xii | 74.33 (7) | Cl1xv—Cl1—Ca2 | 120.49 (8) |
O3x—Ca2—O3xii | 138.02 (7) | Cl1xv—Cl1—Ca2xvi | 120.49 (8) |
O3—Ca2—O3xii | 80.78 (4) | Ca2—Cl1—Ca2xvi | 96.54 (10) |
O1A—Ca2—O3xii | 82.02 (5) | Cl1xv—Cl1—Ca2xvii | 120.49 (7) |
O3xi—Ca2—O3xii | 58.29 (8) | Ca2—Cl1—Ca2xvii | 96.54 (10) |
O2ix—Ca2—O1x | 147.4 (2) | Ca2xvi—Cl1—Ca2xvii | 96.54 (10) |
O3x—Ca2—O1x | 120.3 (4) | Cl1xv—Cl1—Ca2xv | 51.09 (6) |
O3—Ca2—O1x | 84.7 (4) | Ca2—Cl1—Ca2xv | 171.58 (14) |
O1A—Ca2—O1x | 18.8 (4) | Ca2xvi—Cl1—Ca2xv | 89.048 (19) |
O3xi—Ca2—O1x | 91.4 (2) | Ca2xvii—Cl1—Ca2xv | 89.048 (19) |
O3xii—Ca2—O1x | 73.26 (17) | Cl1xv—Cl1—Ca2xiii | 51.09 (7) |
O2ix—Ca2—O1 | 147.4 (2) | Ca2—Cl1—Ca2xiii | 89.048 (19) |
O3x—Ca2—O1 | 84.7 (4) | Ca2xvi—Cl1—Ca2xiii | 89.048 (19) |
O3—Ca2—O1 | 120.3 (4) | Ca2xvii—Cl1—Ca2xiii | 171.58 (14) |
O1A—Ca2—O1 | 18.8 (4) | Ca2xv—Cl1—Ca2xiii | 84.74 (9) |
O3xi—Ca2—O1 | 73.26 (17) | Cl1xv—Cl1—Ca2xii | 51.09 (6) |
O3xii—Ca2—O1 | 91.4 (2) | Ca2—Cl1—Ca2xii | 89.048 (19) |
O1x—Ca2—O1 | 37.5 (7) | Ca2xvi—Cl1—Ca2xii | 171.58 (14) |
O2ix—Ca2—Cl1 | 140.06 (7) | Ca2xvii—Cl1—Ca2xii | 89.048 (19) |
O3x—Ca2—Cl1 | 131.17 (9) | Ca2xv—Cl1—Ca2xii | 84.74 (9) |
O3—Ca2—Cl1 | 73.55 (9) | Ca2xiii—Cl1—Ca2xii | 84.74 (9) |
O1A—Ca2—Cl1 | 30.49 (8) | O1x—O1—O1xviii | 180.000 (12) |
O3xi—Ca2—Cl1 | 97.33 (6) | O1x—O1—Ca2xvi | 71.2 (4) |
O3xii—Ca2—Cl1 | 68.49 (5) | O1xviii—O1—Ca2xvi | 108.8 (4) |
O1x—Ca2—Cl1 | 11.7 (3) | O1x—O1—Ca2xvii | 71.2 (4) |
O1—Ca2—Cl1 | 49.3 (4) | O1xviii—O1—Ca2xvii | 108.8 (4) |
O2ix—Ca2—Cl1x | 140.06 (7) | Ca2xvi—O1—Ca2xvii | 110.2 (4) |
O3x—Ca2—Cl1x | 73.55 (9) | O1x—O1—Ca2 | 71.2 (4) |
O3—Ca2—Cl1x | 131.17 (9) | O1xviii—O1—Ca2 | 108.8 (4) |
O1A—Ca2—Cl1x | 30.49 (8) | Ca2xvi—O1—Ca2 | 110.2 (4) |
O3xi—Ca2—Cl1x | 68.49 (5) | Ca2xvii—O1—Ca2 | 110.2 (4) |
O3xii—Ca2—Cl1x | 97.33 (6) | O1x—O1—H1 | 180.000 (4) |
O1x—Ca2—Cl1x | 49.3 (4) | Ca2xvi—O1—H1 | 108.8 (4) |
O1—Ca2—Cl1x | 11.7 (3) | Ca2xvii—O1—H1 | 108.8 (4) |
Cl1—Ca2—Cl1x | 60.98 (16) | Ca2—O1—H1 | 108.8 (4) |
O2ix—Ca2—O4xiii | 104.22 (7) | O1x—O1—H1A | 180.00 (5) |
O3x—Ca2—O4xiii | 69.87 (5) | Ca2xvi—O1—H1A | 108.8 (4) |
O3—Ca2—O4xiii | 69.87 (5) | Ca2xvii—O1—H1A | 108.8 (4) |
O1A—Ca2—O4xiii | 102.94 (5) | Ca2—O1—H1A | 108.8 (4) |
O3xi—Ca2—O4xiii | 150.63 (4) | Ca2—O1A—Ca2xvi | 120 |
O3xii—Ca2—O4xiii | 150.63 (4) | Ca2—O1A—Ca2xvii | 120 |
O1x—Ca2—O4xiii | 102.24 (5) | Ca2xvi—O1A—Ca2xvii | 120 |
O1—Ca2—O4xiii | 102.24 (5) | Ca2—O1A—H1A | 90.000 (8) |
Cl1—Ca2—O4xiii | 101.12 (4) | Ca2xvi—O1A—H1A | 90.000 (2) |
Cl1x—Ca2—O4xiii | 101.12 (4) | Ca2xvii—O1A—H1A | 90.000 (7) |
O4i—Ca1—P1—O3viii | −65.7 (2) | Cl1x—Ca2—O3—P1 | −134.00 (17) |
O4ii—Ca1—P1—O3viii | −0.10 (9) | O4xiii—Ca2—O3—P1 | 138.7 (2) |
O4iii—Ca1—P1—O3viii | −76.38 (9) | P1xii—Ca2—O3—P1 | −35.0 (2) |
O2iv—Ca1—P1—O3viii | 157.79 (10) | O2ix—Ca2—O3—Ca2xiii | 179.25 (10) |
O2v—Ca1—P1—O3viii | 87.20 (9) | O3x—Ca2—O3—Ca2xiii | −98.65 (15) |
O2—Ca1—P1—O3viii | −167.40 (12) | O1A—Ca2—O3—Ca2xiii | 25.01 (9) |
O3vi—Ca1—P1—O3viii | 87.95 (4) | O3xi—Ca2—O3—Ca2xiii | 117.03 (6) |
O3vii—Ca1—P1—O3viii | −146.30 (9) | O3xii—Ca2—O3—Ca2xiii | 104.63 (5) |
P1v—Ca1—P1—O3viii | 90.91 (8) | O1x—Ca2—O3—Ca2xiii | 30.77 (14) |
P1iv—Ca1—P1—O3viii | −174.73 (8) | O1—Ca2—O3—Ca2xiii | 18.37 (19) |
O4i—Ca1—P1—O3 | −165.4 (2) | Cl1—Ca2—O3—Ca2xiii | 34.47 (8) |
O4ii—Ca1—P1—O3 | −99.84 (10) | Cl1x—Ca2—O3—Ca2xiii | 12.93 (13) |
O4iii—Ca1—P1—O3 | −176.12 (10) | O4xiii—Ca2—O3—Ca2xiii | −74.35 (9) |
O2iv—Ca1—P1—O3 | 58.05 (11) | P1xii—Ca2—O3—Ca2xiii | 111.90 (7) |
O2v—Ca1—P1—O3 | −12.54 (10) | O2ix—Ca2—O3—Ca1viii | −75.39 (7) |
O2—Ca1—P1—O3 | 92.86 (12) | O3x—Ca2—O3—Ca1viii | 6.70 (15) |
O3vi—Ca1—P1—O3 | −11.79 (13) | O1A—Ca2—O3—Ca1viii | 130.37 (4) |
O3vii—Ca1—P1—O3 | 113.96 (10) | O3xi—Ca2—O3—Ca1viii | −137.61 (11) |
O3viii—Ca1—P1—O3 | −99.74 (16) | O3xii—Ca2—O3—Ca1viii | −150.01 (6) |
P1v—Ca1—P1—O3 | −8.83 (9) | O1x—Ca2—O3—Ca1viii | 136.13 (12) |
P1iv—Ca1—P1—O3 | 85.53 (9) | O1—Ca2—O3—Ca1viii | 123.73 (16) |
O4i—Ca1—P1—O4 | 25.61 (19) | Cl1—Ca2—O3—Ca1viii | 139.83 (6) |
O4ii—Ca1—P1—O4 | 91.17 (13) | Cl1x—Ca2—O3—Ca1viii | 118.29 (7) |
O4iii—Ca1—P1—O4 | 14.89 (15) | O4xiii—Ca2—O3—Ca1viii | 31.01 (5) |
O2iv—Ca1—P1—O4 | −110.94 (12) | P1xii—Ca2—O3—Ca1viii | −142.74 (4) |
O2v—Ca1—P1—O4 | 178.47 (12) | O3viii—P1—O4—Ca1xiv | −170.83 (14) |
O2—Ca1—P1—O4 | −76.13 (14) | O3—P1—O4—Ca1xiv | −48.5 (2) |
O3vi—Ca1—P1—O4 | 179.22 (11) | O2—P1—O4—Ca1xiv | 70.34 (14) |
O3vii—Ca1—P1—O4 | −55.03 (11) | Ca2xiii—P1—O4—Ca1xiv | −109.66 (14) |
O3viii—Ca1—P1—O4 | 91.27 (13) | Ca1viii—P1—O4—Ca1xiv | 20.2 (2) |
P1v—Ca1—P1—O4 | −177.82 (11) | Ca1—P1—O4—Ca1xiv | 120.47 (8) |
P1iv—Ca1—P1—O4 | −83.46 (11) | Ca2ix—P1—O4—Ca1xiv | 70.34 (14) |
O4i—Ca1—P1—O2 | 101.7 (2) | Ca2xii—P1—O4—Ca1xiv | −109.66 (14) |
O4ii—Ca1—P1—O2 | 167.30 (10) | O3viii—P1—O4—Ca1iii | 48.5 (2) |
O4iii—Ca1—P1—O2 | 91.02 (10) | O3—P1—O4—Ca1iii | 170.83 (14) |
O2iv—Ca1—P1—O2 | −34.81 (11) | O2—P1—O4—Ca1iii | −70.34 (14) |
O2v—Ca1—P1—O2 | −105.40 (13) | Ca2xiii—P1—O4—Ca1iii | 109.66 (14) |
O3vi—Ca1—P1—O2 | −104.65 (10) | Ca1viii—P1—O4—Ca1iii | −120.47 (8) |
O3vii—Ca1—P1—O2 | 21.10 (9) | Ca1—P1—O4—Ca1iii | −20.2 (2) |
O3viii—Ca1—P1—O2 | 167.40 (12) | Ca2ix—P1—O4—Ca1iii | −70.34 (14) |
P1v—Ca1—P1—O2 | −101.69 (9) | Ca2xii—P1—O4—Ca1iii | 109.66 (14) |
P1iv—Ca1—P1—O2 | −7.33 (8) | O3viii—P1—O4—Ca2xii | −61.18 (10) |
O4i—Ca1—P1—Ca2xiii | −121.0 (2) | O3—P1—O4—Ca2xii | 61.18 (10) |
O4ii—Ca1—P1—Ca2xiii | −55.47 (5) | O2—P1—O4—Ca2xii | 180 |
O4iii—Ca1—P1—Ca2xiii | −131.74 (5) | Ca2xiii—P1—O4—Ca2xii | 0 |
O2iv—Ca1—P1—Ca2xiii | 102.42 (5) | Ca1viii—P1—O4—Ca2xii | 129.87 (8) |
O2v—Ca1—P1—Ca2xiii | 31.83 (5) | Ca1—P1—O4—Ca2xii | −129.87 (8) |
O2—Ca1—P1—Ca2xiii | 137.24 (9) | Ca2ix—P1—O4—Ca2xii | 180 |
O3vi—Ca1—P1—Ca2xiii | 32.59 (5) | O2ix—Ca2—Cl1—Cl1xv | −45.32 (10) |
O3vii—Ca1—P1—Ca2xiii | 158.34 (4) | O3x—Ca2—Cl1—Cl1xv | 156.25 (7) |
O3viii—Ca1—P1—Ca2xiii | −55.37 (8) | O3—Ca2—Cl1—Cl1xv | 18.43 (5) |
P1v—Ca1—P1—Ca2xiii | 35.545 (16) | O1A—Ca2—Cl1—Cl1xv | 180.000 (2) |
P1iv—Ca1—P1—Ca2xiii | 129.901 (15) | O3xi—Ca2—Cl1—Cl1xv | −119.61 (4) |
O4i—Ca1—P1—Ca1viii | 156.3 (2) | O3xii—Ca2—Cl1—Cl1xv | −67.95 (5) |
O4ii—Ca1—P1—Ca1viii | −138.19 (5) | O1x—Ca2—Cl1—Cl1xv | 180.000 (2) |
O4iii—Ca1—P1—Ca1viii | 145.53 (5) | O1—Ca2—Cl1—Cl1xv | 180.000 (2) |
O2iv—Ca1—P1—Ca1viii | 19.70 (5) | Cl1x—Ca2—Cl1—Cl1xv | 180.000 (2) |
O2v—Ca1—P1—Ca1viii | −50.89 (5) | O4xiii—Ca2—Cl1—Cl1xv | 83.35 (3) |
O2—Ca1—P1—Ca1viii | 54.51 (8) | P1xii—Ca2—Cl1—Cl1xv | −93.547 (13) |
O3vi—Ca1—P1—Ca1viii | −50.14 (5) | O2ix—Ca2—Cl1—Ca2xvi | −176.63 (8) |
O3vii—Ca1—P1—Ca1viii | 75.61 (4) | O3x—Ca2—Cl1—Ca2xvi | 24.94 (11) |
O3viii—Ca1—P1—Ca1viii | −138.09 (8) | O3—Ca2—Cl1—Ca2xvi | −112.88 (8) |
P1v—Ca1—P1—Ca1viii | −47.178 (11) | O1A—Ca2—Cl1—Ca2xvi | 48.69 (7) |
P1iv—Ca1—P1—Ca1viii | 47.178 (11) | O3xi—Ca2—Cl1—Ca2xvi | 109.08 (7) |
O4i—Ca1—P1—Ca2ix | 76.5 (2) | O3xii—Ca2—Cl1—Ca2xvi | 160.74 (11) |
O4ii—Ca1—P1—Ca2ix | 142.03 (5) | O1x—Ca2—Cl1—Ca2xvi | 48.69 (7) |
O4iii—Ca1—P1—Ca2ix | 65.75 (5) | O1—Ca2—Cl1—Ca2xvi | 48.69 (7) |
O2iv—Ca1—P1—Ca2ix | −60.08 (5) | Cl1x—Ca2—Cl1—Ca2xvi | 48.69 (7) |
O2v—Ca1—P1—Ca2ix | −130.67 (5) | O4xiii—Ca2—Cl1—Ca2xvi | −47.96 (9) |
O2—Ca1—P1—Ca2ix | −25.27 (8) | P1xii—Ca2—Cl1—Ca2xvi | 135.14 (7) |
O3vi—Ca1—P1—Ca2ix | −129.92 (5) | O2ix—Ca2—Cl1—Ca2xvii | 85.99 (15) |
O3vii—Ca1—P1—Ca2ix | −4.17 (4) | O3x—Ca2—Cl1—Ca2xvii | −72.44 (8) |
O3viii—Ca1—P1—Ca2ix | 142.13 (8) | O3—Ca2—Cl1—Ca2xvii | 149.74 (9) |
P1v—Ca1—P1—Ca2ix | −126.960 (16) | O1A—Ca2—Cl1—Ca2xvii | −48.69 (7) |
P1iv—Ca1—P1—Ca2ix | −32.604 (15) | O3xi—Ca2—Cl1—Ca2xvii | 11.70 (9) |
O4i—Ca1—P1—Ca2xii | −62.2 (2) | O3xii—Ca2—Cl1—Ca2xvii | 63.36 (6) |
O4ii—Ca1—P1—Ca2xii | 3.34 (6) | O1x—Ca2—Cl1—Ca2xvii | −48.69 (7) |
O4iii—Ca1—P1—Ca2xii | −72.93 (6) | O1—Ca2—Cl1—Ca2xvii | −48.69 (7) |
O2iv—Ca1—P1—Ca2xii | 161.23 (6) | Cl1x—Ca2—Cl1—Ca2xvii | −48.69 (7) |
O2v—Ca1—P1—Ca2xii | 90.64 (6) | O4xiii—Ca2—Cl1—Ca2xvii | −145.34 (6) |
O2—Ca1—P1—Ca2xii | −163.95 (10) | P1xii—Ca2—Cl1—Ca2xvii | 37.76 (6) |
O3vi—Ca1—P1—Ca2xii | 91.40 (6) | O2ix—Ca2—Cl1—Ca2xiii | −87.70 (8) |
O3vii—Ca1—P1—Ca2xii | −142.85 (5) | O3x—Ca2—Cl1—Ca2xiii | 113.88 (10) |
O3viii—Ca1—P1—Ca2xii | 3.44 (8) | O3—Ca2—Cl1—Ca2xiii | −23.95 (6) |
P1v—Ca1—P1—Ca2xii | 94.35 (5) | O1A—Ca2—Cl1—Ca2xiii | 137.62 (5) |
P1iv—Ca1—P1—Ca2xii | −171.29 (4) | O3xi—Ca2—Cl1—Ca2xiii | −161.99 (6) |
O3viii—P1—O2—Ca2ix | −122.13 (8) | O3xii—Ca2—Cl1—Ca2xiii | −110.33 (9) |
O3—P1—O2—Ca2ix | 122.13 (8) | O1x—Ca2—Cl1—Ca2xiii | 137.62 (5) |
O4—P1—O2—Ca2ix | 0 | O1—Ca2—Cl1—Ca2xiii | 137.62 (5) |
Ca2xiii—P1—O2—Ca2ix | 180 | Cl1x—Ca2—Cl1—Ca2xiii | 137.62 (5) |
Ca1viii—P1—O2—Ca2ix | 133.46 (6) | O4xiii—Ca2—Cl1—Ca2xiii | 40.97 (7) |
Ca1—P1—O2—Ca2ix | −133.46 (6) | P1xii—Ca2—Cl1—Ca2xiii | −135.92 (6) |
Ca2xii—P1—O2—Ca2ix | 0 | O2ix—Ca2—Cl1—Ca2xii | −2.94 (14) |
O3viii—P1—O2—Ca1 | 11.33 (11) | O3x—Ca2—Cl1—Ca2xii | −161.37 (7) |
O3—P1—O2—Ca1 | −104.41 (8) | O3—Ca2—Cl1—Ca2xii | 60.80 (7) |
O4—P1—O2—Ca1 | 133.46 (6) | O1A—Ca2—Cl1—Ca2xii | −137.62 (5) |
Ca2xiii—P1—O2—Ca1 | −46.54 (6) | O3xi—Ca2—Cl1—Ca2xii | −77.23 (7) |
Ca1viii—P1—O2—Ca1 | −93.07 (12) | O3xii—Ca2—Cl1—Ca2xii | −25.57 (5) |
Ca2ix—P1—O2—Ca1 | 133.46 (6) | O1x—Ca2—Cl1—Ca2xii | −137.62 (5) |
Ca2xii—P1—O2—Ca1 | 133.46 (6) | O1—Ca2—Cl1—Ca2xii | −137.62 (5) |
O3viii—P1—O2—Ca1viii | 104.41 (8) | Cl1x—Ca2—Cl1—Ca2xii | −137.62 (5) |
O3—P1—O2—Ca1viii | −11.33 (11) | O4xiii—Ca2—Cl1—Ca2xii | 125.73 (4) |
O4—P1—O2—Ca1viii | −133.46 (6) | P1xii—Ca2—Cl1—Ca2xii | −51.17 (4) |
Ca2xiii—P1—O2—Ca1viii | 46.54 (6) | O2ix—Ca2—O1—O1x | −122.1 (5) |
Ca1—P1—O2—Ca1viii | 93.07 (12) | O3x—Ca2—O1—O1x | 162.28 (5) |
Ca2ix—P1—O2—Ca1viii | −133.46 (6) | O3—Ca2—O1—O1x | 20.55 (10) |
Ca2xii—P1—O2—Ca1viii | −133.46 (6) | O1A—Ca2—O1—O1x | 0.000 (5) |
O4i—Ca1—O2—P1 | −150.97 (11) | O3xi—Ca2—O1—O1x | −115.78 (11) |
O4ii—Ca1—O2—P1 | −15.45 (12) | O3xii—Ca2—O1—O1x | −59.61 (4) |
O4iii—Ca1—O2—P1 | −89.29 (9) | Cl1—Ca2—O1—O1x | 0.000 (3) |
O2iv—Ca1—O2—P1 | 144.50 (10) | Cl1x—Ca2—O1—O1x | 180.000 (6) |
O2v—Ca1—O2—P1 | 65.62 (12) | O4xiii—Ca2—O1—O1x | 94.23 (8) |
O3vi—Ca1—O2—P1 | 94.15 (9) | P1xii—Ca2—O1—O1x | −87.75 (5) |
O3vii—Ca1—O2—P1 | −157.24 (10) | O2ix—Ca2—O1—O1xviii | 57.9 (5) |
O3viii—Ca1—O2—P1 | −7.20 (7) | O3x—Ca2—O1—O1xviii | −17.72 (5) |
P1v—Ca1—O2—P1 | 81.50 (7) | O3—Ca2—O1—O1xviii | −159.45 (9) |
P1iv—Ca1—O2—P1 | 172.02 (9) | O1A—Ca2—O1—O1xviii | 180.000 (5) |
O4i—Ca1—O2—Ca2ix | −12.84 (17) | O3xi—Ca2—O1—O1xviii | 64.22 (11) |
O4ii—Ca1—O2—Ca2ix | 122.68 (9) | O3xii—Ca2—O1—O1xviii | 120.39 (4) |
O4iii—Ca1—O2—Ca2ix | 48.84 (9) | O1x—Ca2—O1—O1xviii | 180.000 (3) |
O2iv—Ca1—O2—Ca2ix | −77.37 (12) | Cl1—Ca2—O1—O1xviii | 180.000 (3) |
O2v—Ca1—O2—Ca2ix | −156.25 (10) | Cl1x—Ca2—O1—O1xviii | 0.000 (3) |
O3vi—Ca1—O2—Ca2ix | −127.72 (6) | O4xiii—Ca2—O1—O1xviii | −85.77 (8) |
O3vii—Ca1—O2—Ca2ix | −19.11 (7) | P1xii—Ca2—O1—O1xviii | 92.25 (4) |
O3viii—Ca1—O2—Ca2ix | 130.92 (9) | O2ix—Ca2—O1—Ca2xvi | 177.04 (8) |
P1v—Ca1—O2—Ca2ix | −140.37 (6) | O3x—Ca2—O1—Ca2xvi | 101.4 (5) |
P1iv—Ca1—O2—Ca2ix | −49.85 (7) | O3—Ca2—O1—Ca2xvi | −40.3 (5) |
P1—Ca1—O2—Ca2ix | 138.13 (12) | O1A—Ca2—O1—Ca2xvi | −60.9 (5) |
O4i—Ca1—O2—Ca1viii | 103.97 (12) | O3xi—Ca2—O1—Ca2xvi | −176.7 (6) |
O4ii—Ca1—O2—Ca1viii | −120.51 (7) | O3xii—Ca2—O1—Ca2xvi | −120.5 (5) |
O4iii—Ca1—O2—Ca1viii | 165.65 (8) | O1x—Ca2—O1—Ca2xvi | −60.9 (5) |
O2iv—Ca1—O2—Ca1viii | 39.44 (9) | Cl1—Ca2—O1—Ca2xvi | −60.9 (5) |
O2v—Ca1—O2—Ca1viii | −39.44 (9) | Cl1x—Ca2—O1—Ca2xvi | 119.1 (5) |
O3vi—Ca1—O2—Ca1viii | −10.91 (10) | O4xiii—Ca2—O1—Ca2xvi | 33.3 (5) |
O3vii—Ca1—O2—Ca1viii | 97.70 (7) | P1xii—Ca2—O1—Ca2xvi | −148.6 (5) |
O3viii—Ca1—O2—Ca1viii | −112.26 (9) | O2ix—Ca2—O1—Ca2xvii | −61.2 (10) |
P1v—Ca1—O2—Ca1viii | −23.56 (6) | O3x—Ca2—O1—Ca2xvii | −136.8 (5) |
P1iv—Ca1—O2—Ca1viii | 66.96 (5) | O3—Ca2—O1—Ca2xvii | 81.4 (4) |
P1—Ca1—O2—Ca1viii | −105.06 (11) | O1A—Ca2—O1—Ca2xvii | 60.9 (5) |
O3viii—P1—O3—Ca2 | 144.35 (11) | O3xi—Ca2—O1—Ca2xvii | −54.9 (4) |
O4—P1—O3—Ca2 | 20.1 (2) | O3xii—Ca2—O1—Ca2xvii | 1.3 (5) |
O2—P1—O3—Ca2 | −101.5 (2) | O1x—Ca2—O1—Ca2xvii | 60.9 (5) |
Ca2xiii—P1—O3—Ca2 | 151.0 (2) | Cl1—Ca2—O1—Ca2xvii | 60.9 (5) |
Ca1viii—P1—O3—Ca2 | −111.1 (2) | Cl1x—Ca2—O1—Ca2xvii | −119.1 (5) |
Ca1—P1—O3—Ca2 | −151.60 (16) | O4xiii—Ca2—O1—Ca2xvii | 155.1 (4) |
Ca2ix—P1—O3—Ca2 | −67.3 (2) | P1xii—Ca2—O1—Ca2xvii | −26.9 (4) |
Ca2xii—P1—O3—Ca2 | 66.68 (18) | O2ix—Ca2—O1A—Ca2xvi | 180 |
O3viii—P1—O3—Ca2xiii | −6.70 (16) | O3x—Ca2—O1A—Ca2xvi | 71.91 (5) |
O4—P1—O3—Ca2xiii | −130.90 (10) | O3—Ca2—O1A—Ca2xvi | −71.91 (5) |
O2—P1—O3—Ca2xiii | 107.47 (10) | O3xi—Ca2—O1A—Ca2xvi | 150.54 (4) |
Ca1viii—P1—O3—Ca2xiii | 97.82 (7) | O3xii—Ca2—O1A—Ca2xvi | −150.54 (4) |
Ca1—P1—O3—Ca2xiii | 57.36 (8) | O1x—Ca2—O1A—Ca2xvi | −90 |
Ca2ix—P1—O3—Ca2xiii | 141.67 (5) | O1—Ca2—O1A—Ca2xvi | 90 |
Ca2xii—P1—O3—Ca2xiii | −84.37 (6) | Cl1—Ca2—O1A—Ca2xvi | −90 |
O3viii—P1—O3—Ca1viii | −104.52 (12) | Cl1x—Ca2—O1A—Ca2xvi | 90 |
O4—P1—O3—Ca1viii | 131.28 (9) | O4xiii—Ca2—O1A—Ca2xvi | 0 |
O2—P1—O3—Ca1viii | 9.65 (10) | P1xii—Ca2—O1A—Ca2xvi | 180 |
Ca2xiii—P1—O3—Ca1viii | −97.82 (7) | O2ix—Ca2—O1A—Ca2xvii | 0 |
Ca1—P1—O3—Ca1viii | −40.47 (7) | O3x—Ca2—O1A—Ca2xvii | −108.09 (5) |
Ca2ix—P1—O3—Ca1viii | 43.84 (8) | O3—Ca2—O1A—Ca2xvii | 108.09 (5) |
Ca2xii—P1—O3—Ca1viii | 177.81 (5) | O3xi—Ca2—O1A—Ca2xvii | −29.46 (4) |
O2ix—Ca2—O3—P1 | 32.3 (2) | O3xii—Ca2—O1A—Ca2xvii | 29.46 (4) |
O3x—Ca2—O3—P1 | 114.42 (17) | O1x—Ca2—O1A—Ca2xvii | 90 |
O1A—Ca2—O3—P1 | −121.91 (19) | O1—Ca2—O1A—Ca2xvii | −90 |
O3xi—Ca2—O3—P1 | −29.9 (3) | Cl1—Ca2—O1A—Ca2xvii | 90 |
O3xii—Ca2—O3—P1 | −42.3 (2) | Cl1x—Ca2—O1A—Ca2xvii | −90 |
O1x—Ca2—O3—P1 | −116.2 (2) | O4xiii—Ca2—O1A—Ca2xvii | 180 |
O1—Ca2—O3—P1 | −128.6 (2) | P1xii—Ca2—O1A—Ca2xvii | 0 |
Cl1—Ca2—O3—P1 | −112.5 (2) |
Symmetry codes: (i) x−y, x, −z+2; (ii) y, −x+y+1, −z+2; (iii) −x+1, −y+1, −z+2; (iv) −x+y, −x+1, z; (v) −y+1, x−y+1, z; (vi) −y+1, x−y+1, −z+3/2; (vii) −x+y, −x+1, −z+3/2; (viii) x, y, −z+3/2; (ix) −x+1, −y+1, −z+1; (x) x, y, −z+1/2; (xi) x−y+1, x, z−1/2; (xii) x−y+1, x, −z+1; (xiii) y, −x+y+1, −z+1; (xiv) −x+1, −y+1, z−1/2; (xv) −x+2, −y+2, −z+1; (xvi) −x+y+1, −x+2, z; (xvii) −y+2, x−y+1, z; (xviii) −x+2, −y+2, −z. |
3(O4P)·0.54(Cl)·0.46(OH)·5(Ca) | Dx = 3.164 Mg m−3 |
Mr = 512.32 | Mo Kα radiation, λ = 0.7107 Å |
Trigonal, P63/m | Cell parameters from 1183 reflections |
Hall symbol: -P 6c | θ = 2.5–26.1° |
a = 9.5439 (2) Å | µ = 3.14 mm−1 |
c = 6.8174 (3) Å | T = 293 K |
V = 537.78 (3) Å3 | Prism, colourless |
Z = 2 | 0.23 × 0.09 × 0.07 mm |
F(000) = 508.8 |
BRUKER APPEX-II CCD diffractometer | 402 independent reflections |
Radiation source: fine-focus sealed tube | 367 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.031 |
ω and phi scans | θmax = 26.4°, θmin = 2.5° |
Absorption correction: multi-scan BRUKER SADABS | h = −11→11 |
Tmin = 0.343, Tmax = 0.430 | k = −11→11 |
2996 measured reflections | l = −8→8 |
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.028 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.069 | H atoms treated by a mixture of independent and constrained refinement |
S = 1.20 | w = 1/[σ2(Fo2) + (0.0285P)2 + 1.0863P] where P = (Fo2 + 2Fc2)/3 |
402 reflections | (Δ/σ)max < 0.001 |
46 parameters | Δρmax = 0.74 e Å−3 |
14 restraints | Δρmin = −0.54 e Å−3 |
3(O4P)·0.54(Cl)·0.46(OH)·5(Ca) | Z = 2 |
Mr = 512.32 | Mo Kα radiation |
Trigonal, P63/m | µ = 3.14 mm−1 |
a = 9.5439 (2) Å | T = 293 K |
c = 6.8174 (3) Å | 0.23 × 0.09 × 0.07 mm |
V = 537.78 (3) Å3 |
BRUKER APPEX-II CCD diffractometer | 402 independent reflections |
Absorption correction: multi-scan BRUKER SADABS | 367 reflections with I > 2σ(I) |
Tmin = 0.343, Tmax = 0.430 | Rint = 0.031 |
2996 measured reflections |
R[F2 > 2σ(F2)] = 0.028 | 14 restraints |
wR(F2) = 0.069 | H atoms treated by a mixture of independent and constrained refinement |
S = 1.20 | Δρmax = 0.74 e Å−3 |
402 reflections | Δρmin = −0.54 e Å−3 |
46 parameters |
Geometry. All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell s.u.'s are taken into account individually in the estimation of s.u.'s in distances, angles and torsion angles; correlations between s.u.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > 2σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Ca1 | 0.6667 | 0.3333 | 0.99736 (14) | 0.0117 (3) | |
Ca2 | 0.74331 (11) | 0.74629 (10) | 0.25 | 0.0163 (3) | |
P1 | 0.59691 (11) | 0.62804 (11) | 0.75 | 0.0078 (3) | |
O2 | 0.4102 (3) | 0.5343 (4) | 0.75 | 0.0202 (7) | |
O3 | 0.6487 (3) | 0.7356 (3) | 0.5687 (3) | 0.0272 (6) | |
O4 | 0.6640 (4) | 0.5117 (3) | 0.75 | 0.0139 (6) | |
Cl1 | 1 | 1 | 0.4608 (18) | 0.032 (4) | 0.27 |
O1 | 1 | 1 | 0.135 (3) | 0.031 (5) | 0.15 |
H1 | 1 | 1 | 0 | 0.038* | 0.3 |
O1A | 1 | 1 | 0.25 | 0.031 (5) | 0.16 |
H1A | 1 | 1 | 0.106 (3) | 0.037* | 0.08 |
U11 | U22 | U33 | U12 | U13 | U23 | |
Ca1 | 0.0143 (4) | 0.0143 (4) | 0.0064 (5) | 0.00716 (18) | 0 | 0 |
Ca2 | 0.0243 (5) | 0.0214 (5) | 0.0093 (4) | 0.0159 (4) | 0 | 0 |
P1 | 0.0100 (5) | 0.0086 (5) | 0.0068 (5) | 0.0061 (4) | 0 | 0 |
O2 | 0.0107 (14) | 0.0172 (15) | 0.0345 (18) | 0.0082 (12) | 0 | 0 |
O3 | 0.0492 (15) | 0.0237 (12) | 0.0214 (12) | 0.0278 (11) | 0.0203 (12) | 0.0136 (10) |
O4 | 0.0195 (14) | 0.0153 (14) | 0.0131 (14) | 0.0135 (12) | 0 | 0 |
Cl1 | 0.0158 (10) | 0.0158 (10) | 0.065 (14) | 0.0079 (5) | 0 | 0 |
O1 | 0.015 (3) | 0.015 (3) | 0.065 (15) | 0.0073 (13) | 0 | 0 |
O1A | 0.0145 (19) | 0.0145 (19) | 0.064 (14) | 0.0073 (10) | 0 | 0 |
Ca1—O4i | 2.406 (2) | P1—O4 | 1.534 (3) |
Ca1—O4ii | 2.406 (2) | P1—O2 | 1.543 (3) |
Ca1—O4 | 2.406 (2) | P1—Ca2xiii | 3.1202 (13) |
Ca1—O2iii | 2.455 (2) | P1—Ca1xv | 3.2184 (9) |
Ca1—O2iv | 2.455 (2) | P1—Ca1v | 3.2184 (9) |
Ca1—O2v | 2.455 (2) | P1—Ca2xi | 3.4045 (12) |
Ca1—O3vi | 2.784 (3) | P1—Ca2ix | 3.4214 (13) |
Ca1—O3vii | 2.784 (3) | O2—Ca2ix | 2.322 (3) |
Ca1—O3viii | 2.784 (3) | O2—Ca1xv | 2.455 (2) |
Ca1—P1iii | 3.2184 (9) | O2—Ca1v | 2.455 (2) |
Ca1—P1iv | 3.2184 (9) | O3—Ca2xiii | 2.555 (2) |
Ca1—P1v | 3.2184 (9) | O3—Ca1xv | 2.784 (3) |
Ca2—O2ix | 2.322 (3) | O4—Ca1xiv | 2.406 (2) |
Ca2—O3x | 2.336 (2) | O4—Ca2xi | 2.822 (3) |
Ca2—O3 | 2.336 (2) | Cl1—Cl1xvi | 0.53 (2) |
Ca2—O1A | 2.4358 (9) | Cl1—Ca2xvii | 2.828 (6) |
Ca2—O3xi | 2.555 (2) | Cl1—Ca2xviii | 2.828 (6) |
Ca2—O3xii | 2.555 (2) | Cl1—Ca2xvi | 3.134 (8) |
Ca2—O1x | 2.559 (6) | Cl1—Ca2xi | 3.134 (8) |
Ca2—O1 | 2.559 (6) | Cl1—Ca2xiii | 3.134 (8) |
Ca2—O4xiii | 2.822 (3) | O1—O1x | 1.57 (4) |
Ca2—Cl1 | 2.828 (6) | O1—O1xix | 1.84 (4) |
Ca2—Cl1x | 2.828 (6) | O1—Ca2xvii | 2.559 (6) |
Ca2—P1xi | 3.1202 (12) | O1—Ca2xviii | 2.559 (6) |
P1—O3xiv | 1.522 (2) | O1A—Ca2xvii | 2.4357 (9) |
P1—O3 | 1.522 (2) | O1A—Ca2xviii | 2.4358 (9) |
O4i—Ca1—O4ii | 76.28 (7) | O4xiii—Ca2—Cl1 | 101.42 (6) |
O4i—Ca1—O4 | 76.28 (7) | O2ix—Ca2—Cl1x | 139.83 (16) |
O4ii—Ca1—O4 | 76.28 (7) | O3x—Ca2—Cl1x | 73.4 (2) |
O4i—Ca1—O2iii | 90.91 (7) | O3—Ca2—Cl1x | 131.3 (2) |
O4ii—Ca1—O2iii | 152.15 (9) | O1A—Ca2—Cl1x | 30.5 (2) |
O4—Ca1—O2iii | 125.13 (9) | O3xi—Ca2—Cl1x | 97.01 (12) |
O4i—Ca1—O2iv | 125.13 (9) | O3xii—Ca2—Cl1x | 68.31 (10) |
O4ii—Ca1—O2iv | 90.91 (7) | O1x—Ca2—Cl1x | 48.4 (5) |
O4—Ca1—O2iv | 152.15 (10) | O1—Ca2—Cl1x | 12.7 (4) |
O2iii—Ca1—O2iv | 76.21 (8) | O4xiii—Ca2—Cl1x | 101.42 (6) |
O4i—Ca1—O2v | 152.15 (10) | Cl1—Ca2—Cl1x | 61.1 (4) |
O4ii—Ca1—O2v | 125.13 (9) | O2ix—Ca2—P1xi | 69.80 (7) |
O4—Ca1—O2v | 90.91 (7) | O3x—Ca2—P1xi | 108.66 (6) |
O2iii—Ca1—O2v | 76.21 (8) | O3—Ca2—P1xi | 108.66 (6) |
O2iv—Ca1—O2v | 76.21 (8) | O1A—Ca2—P1xi | 82.73 (3) |
O4i—Ca1—O3vi | 70.10 (8) | O3xi—Ca2—P1xi | 29.00 (5) |
O4ii—Ca1—O3vi | 84.08 (8) | O3xii—Ca2—P1xi | 29.00 (5) |
O4—Ca1—O3vi | 144.21 (7) | O1x—Ca2—P1xi | 83.08 (3) |
O2iii—Ca1—O3vi | 68.23 (8) | O1—Ca2—P1xi | 83.08 (3) |
O2iv—Ca1—O3vi | 55.47 (8) | O4xiii—Ca2—P1xi | 173.98 (6) |
O2v—Ca1—O3vi | 124.74 (7) | Cl1—Ca2—P1xi | 83.74 (3) |
O4i—Ca1—O3vii | 84.08 (8) | Cl1x—Ca2—P1xi | 83.74 (3) |
O4ii—Ca1—O3vii | 144.21 (7) | O3xiv—P1—O3 | 108.52 (19) |
O4—Ca1—O3vii | 70.10 (8) | O3xiv—P1—O4 | 112.07 (10) |
O2iii—Ca1—O3vii | 55.47 (8) | O3—P1—O4 | 112.07 (10) |
O2iv—Ca1—O3vii | 124.74 (8) | O3xiv—P1—O2 | 106.41 (12) |
O2v—Ca1—O3vii | 68.23 (9) | O3—P1—O2 | 106.41 (12) |
O3vi—Ca1—O3vii | 117.01 (3) | O4—P1—O2 | 111.04 (16) |
O4i—Ca1—O3viii | 144.21 (7) | O3xiv—P1—Ca2xiii | 54.45 (9) |
O4ii—Ca1—O3viii | 70.10 (8) | O3—P1—Ca2xiii | 54.45 (9) |
O4—Ca1—O3viii | 84.08 (8) | O4—P1—Ca2xiii | 135.51 (12) |
O2iii—Ca1—O3viii | 124.74 (7) | O2—P1—Ca2xiii | 113.45 (12) |
O2iv—Ca1—O3viii | 68.23 (8) | O3xiv—P1—Ca1xv | 111.48 (9) |
O2v—Ca1—O3viii | 55.47 (8) | O3—P1—Ca1xv | 59.82 (10) |
O3vi—Ca1—O3viii | 117.01 (3) | O4—P1—Ca1xv | 135.71 (8) |
O3vii—Ca1—O3viii | 117.01 (3) | O2—P1—Ca1xv | 47.49 (8) |
O4i—Ca1—P1iii | 90.49 (6) | Ca2xiii—P1—Ca1xv | 78.68 (2) |
O4ii—Ca1—P1iii | 166.52 (6) | O3xiv—P1—Ca1v | 59.82 (10) |
O4—Ca1—P1iii | 98.31 (6) | O3—P1—Ca1v | 111.48 (9) |
O2iii—Ca1—P1iii | 27.61 (7) | O4—P1—Ca1v | 135.71 (8) |
O2iv—Ca1—P1iii | 98.97 (6) | O2—P1—Ca1v | 47.49 (8) |
O2v—Ca1—P1iii | 66.66 (7) | Ca2xiii—P1—Ca1v | 78.68 (2) |
O3vi—Ca1—P1iii | 93.95 (5) | Ca1xv—P1—Ca1v | 64.71 (3) |
O3vii—Ca1—P1iii | 28.22 (5) | O3xiv—P1—Ca2xi | 81.28 (11) |
O3viii—Ca1—P1iii | 122.12 (5) | O3—P1—Ca2xi | 81.28 (11) |
O4i—Ca1—P1iv | 98.31 (6) | O4—P1—Ca2xi | 55.07 (11) |
O4ii—Ca1—P1iv | 90.49 (6) | O2—P1—Ca2xi | 166.11 (12) |
O4—Ca1—P1iv | 166.52 (6) | Ca2xiii—P1—Ca2xi | 80.44 (4) |
O2iii—Ca1—P1iv | 66.66 (7) | Ca1xv—P1—Ca2xi | 141.04 (2) |
O2iv—Ca1—P1iv | 27.61 (7) | Ca1v—P1—Ca2xi | 141.04 (2) |
O2v—Ca1—P1iv | 98.97 (6) | O3xiv—P1—Ca2ix | 121.52 (11) |
O3vi—Ca1—P1iv | 28.22 (5) | O3—P1—Ca2ix | 121.52 (11) |
O3vii—Ca1—P1iv | 122.12 (5) | O4—P1—Ca2ix | 76.45 (12) |
O3viii—Ca1—P1iv | 93.95 (5) | Ca2xiii—P1—Ca2ix | 148.04 (4) |
P1iii—Ca1—P1iv | 94.04 (2) | Ca1xv—P1—Ca2ix | 74.43 (2) |
O4i—Ca1—P1v | 166.52 (6) | Ca1v—P1—Ca2ix | 74.43 (2) |
O4ii—Ca1—P1v | 98.31 (6) | Ca2xi—P1—Ca2ix | 131.52 (4) |
O4—Ca1—P1v | 90.49 (6) | P1—O2—Ca2ix | 123.25 (16) |
O2iii—Ca1—P1v | 98.97 (6) | P1—O2—Ca1xv | 104.90 (11) |
O2iv—Ca1—P1v | 66.66 (7) | Ca2ix—O2—Ca1xv | 114.51 (9) |
O2v—Ca1—P1v | 27.61 (7) | P1—O2—Ca1v | 104.90 (11) |
O3vi—Ca1—P1v | 122.12 (5) | Ca2ix—O2—Ca1v | 114.51 (9) |
O3vii—Ca1—P1v | 93.95 (5) | Ca1xv—O2—Ca1v | 89.11 (10) |
O3viii—Ca1—P1v | 28.22 (5) | P1—O3—Ca2 | 140.60 (12) |
P1iii—Ca1—P1v | 94.04 (2) | P1—O3—Ca2xiii | 96.56 (11) |
P1iv—Ca1—P1v | 94.04 (2) | Ca2—O3—Ca2xiii | 117.80 (9) |
O2ix—Ca2—O3x | 86.70 (7) | P1—O3—Ca1xv | 91.96 (12) |
O2ix—Ca2—O3 | 86.70 (7) | Ca2—O3—Ca1xv | 101.32 (10) |
O3x—Ca2—O3 | 136.99 (14) | Ca2xiii—O3—Ca1xv | 97.56 (7) |
O2ix—Ca2—O1A | 152.53 (8) | P1—O4—Ca1xiv | 131.94 (7) |
O3x—Ca2—O1A | 102.59 (7) | P1—O4—Ca1 | 131.94 (7) |
O3—Ca2—O1A | 102.59 (7) | Ca1xiv—O4—Ca1 | 89.02 (9) |
O2ix—Ca2—O3xi | 74.29 (8) | P1—O4—Ca2xi | 98.47 (13) |
O3x—Ca2—O3xi | 137.37 (9) | Ca1xiv—O4—Ca2xi | 98.50 (8) |
O3—Ca2—O3xi | 80.55 (5) | Ca1—O4—Ca2xi | 98.50 (8) |
O1A—Ca2—O3xi | 81.74 (6) | Cl1xvi—Cl1—Ca2 | 120.5 (2) |
O2ix—Ca2—O3xii | 74.29 (8) | Cl1xvi—Cl1—Ca2xvii | 120.5 (2) |
O3x—Ca2—O3xii | 80.55 (5) | Ca2—Cl1—Ca2xvii | 96.5 (3) |
O3—Ca2—O3xii | 137.37 (9) | Cl1xvi—Cl1—Ca2xviii | 120.5 (2) |
O1A—Ca2—O3xii | 81.74 (6) | Ca2—Cl1—Ca2xviii | 96.5 (3) |
O3xi—Ca2—O3xii | 57.84 (10) | Ca2xvii—Cl1—Ca2xviii | 96.5 (3) |
O2ix—Ca2—O1x | 147.6 (2) | Cl1xvi—Cl1—Ca2xvi | 51.02 (16) |
O3x—Ca2—O1x | 119.5 (4) | Ca2—Cl1—Ca2xvi | 171.6 (4) |
O3—Ca2—O1x | 85.6 (4) | Ca2xvii—Cl1—Ca2xvi | 89.14 (4) |
O1A—Ca2—O1x | 17.8 (4) | Ca2xviii—Cl1—Ca2xvi | 89.14 (4) |
O3xi—Ca2—O1x | 73.45 (19) | Cl1xvi—Cl1—Ca2xi | 51.02 (17) |
O3xii—Ca2—O1x | 90.6 (2) | Ca2—Cl1—Ca2xi | 89.14 (4) |
O2ix—Ca2—O1 | 147.6 (2) | Ca2xvii—Cl1—Ca2xi | 89.14 (4) |
O3x—Ca2—O1 | 85.6 (4) | Ca2xviii—Cl1—Ca2xi | 171.6 (4) |
O3—Ca2—O1 | 119.5 (4) | Ca2xvi—Cl1—Ca2xi | 84.6 (3) |
O1A—Ca2—O1 | 17.8 (4) | Cl1xvi—Cl1—Ca2xiii | 51.02 (18) |
O3xi—Ca2—O1 | 90.6 (2) | Ca2—Cl1—Ca2xiii | 89.14 (4) |
O3xii—Ca2—O1 | 73.45 (19) | Ca2xvii—Cl1—Ca2xiii | 171.6 (4) |
O1x—Ca2—O1 | 35.7 (8) | Ca2xviii—Cl1—Ca2xiii | 89.14 (4) |
O2ix—Ca2—O4xiii | 104.18 (9) | Ca2xvi—Cl1—Ca2xiii | 84.6 (3) |
O3x—Ca2—O4xiii | 70.31 (6) | Ca2xi—Cl1—Ca2xiii | 84.6 (3) |
O3—Ca2—O4xiii | 70.31 (6) | O1x—O1—O1xix | 180.000 (12) |
O1A—Ca2—O4xiii | 103.29 (6) | O1x—O1—Ca2xvii | 72.2 (4) |
O3xi—Ca2—O4xiii | 150.85 (5) | O1xix—O1—Ca2xvii | 107.8 (4) |
O3xii—Ca2—O4xiii | 150.85 (5) | O1x—O1—Ca2 | 72.2 (4) |
O1x—Ca2—O4xiii | 102.64 (7) | O1xix—O1—Ca2 | 107.8 (4) |
O1—Ca2—O4xiii | 102.64 (7) | Ca2xvii—O1—Ca2 | 111.1 (4) |
O2ix—Ca2—Cl1 | 139.83 (16) | O1x—O1—Ca2xviii | 72.2 (4) |
O3x—Ca2—Cl1 | 131.3 (2) | O1xix—O1—Ca2xviii | 107.8 (4) |
O3—Ca2—Cl1 | 73.4 (2) | Ca2xvii—O1—Ca2xviii | 111.1 (4) |
O1A—Ca2—Cl1 | 30.5 (2) | Ca2—O1—Ca2xviii | 111.1 (4) |
O3xi—Ca2—Cl1 | 68.31 (10) | Ca2—O1A—Ca2xvii | 120 |
O3xii—Ca2—Cl1 | 97.01 (12) | Ca2—O1A—Ca2xviii | 120 |
O1x—Ca2—Cl1 | 12.7 (4) | Ca2xvii—O1A—Ca2xviii | 120 |
O1—Ca2—Cl1 | 48.4 (5) | ||
O3xiv—P1—O2—Ca2ix | −122.20 (10) | O3vi—Ca1—O4—Ca2xi | −79.27 (13) |
O3—P1—O2—Ca2ix | 122.20 (10) | O3vii—Ca1—O4—Ca2xi | 29.62 (6) |
O4—P1—O2—Ca2ix | 0 | O3viii—Ca1—O4—Ca2xi | 151.16 (7) |
Ca2xiii—P1—O2—Ca2ix | 180 | P1iii—Ca1—O4—Ca2xi | 29.49 (6) |
Ca1xv—P1—O2—Ca2ix | 133.45 (7) | P1iv—Ca1—O4—Ca2xi | −126.6 (3) |
Ca1v—P1—O2—Ca2ix | −133.45 (7) | P1v—Ca1—O4—Ca2xi | 123.64 (5) |
Ca2xi—P1—O2—Ca2ix | 0 | O2ix—Ca2—Cl1—Cl1xvi | −45.7 (2) |
O3xiv—P1—O2—Ca1xv | 104.34 (10) | O3x—Ca2—Cl1—Cl1xvi | 156.88 (11) |
O3—P1—O2—Ca1xv | −11.25 (14) | O3—Ca2—Cl1—Cl1xvi | 17.91 (6) |
O4—P1—O2—Ca1xv | −133.45 (7) | O1A—Ca2—Cl1—Cl1xvi | 180.000 (2) |
Ca2xiii—P1—O2—Ca1xv | 46.55 (7) | O3xi—Ca2—Cl1—Cl1xvi | −68.31 (10) |
Ca1v—P1—O2—Ca1xv | 93.10 (15) | O3xii—Ca2—Cl1—Cl1xvi | −119.55 (6) |
Ca2xi—P1—O2—Ca1xv | −133.45 (7) | O1x—Ca2—Cl1—Cl1xvi | 180 |
Ca2ix—P1—O2—Ca1xv | −133.45 (7) | O1—Ca2—Cl1—Cl1xvi | 180.000 (4) |
O3xiv—P1—O2—Ca1v | 11.25 (14) | O4xiii—Ca2—Cl1—Cl1xvi | 83.15 (6) |
O3—P1—O2—Ca1v | −104.34 (10) | Cl1x—Ca2—Cl1—Cl1xvi | 180.000 (3) |
O4—P1—O2—Ca1v | 133.45 (7) | P1xi—Ca2—Cl1—Cl1xvi | −93.71 (3) |
Ca2xiii—P1—O2—Ca1v | −46.55 (7) | O2ix—Ca2—Cl1—Ca2xvii | 85.7 (4) |
Ca1xv—P1—O2—Ca1v | −93.10 (15) | O3x—Ca2—Cl1—Ca2xvii | −71.76 (13) |
Ca2xi—P1—O2—Ca1v | 133.45 (7) | O3—Ca2—Cl1—Ca2xvii | 149.3 (2) |
Ca2ix—P1—O2—Ca1v | 133.45 (7) | O1A—Ca2—Cl1—Ca2xvii | −48.64 (18) |
O3xiv—P1—O3—Ca2 | 144.86 (14) | O3xi—Ca2—Cl1—Ca2xvii | 63.05 (12) |
O4—P1—O3—Ca2 | 20.6 (3) | O3xii—Ca2—Cl1—Ca2xvii | 11.8 (2) |
O2—P1—O3—Ca2 | −101.0 (3) | O1x—Ca2—Cl1—Ca2xvii | −48.64 (18) |
Ca2xiii—P1—O3—Ca2 | 151.6 (3) | O1—Ca2—Cl1—Ca2xvii | −48.64 (18) |
Ca1xv—P1—O3—Ca2 | −110.6 (3) | O4xiii—Ca2—Cl1—Ca2xvii | −145.49 (14) |
Ca1v—P1—O3—Ca2 | −151.1 (2) | Cl1x—Ca2—Cl1—Ca2xvii | −48.64 (18) |
Ca2xi—P1—O3—Ca2 | 67.2 (2) | P1xi—Ca2—Cl1—Ca2xvii | 37.65 (16) |
Ca2ix—P1—O3—Ca2 | −66.7 (3) | O2ix—Ca2—Cl1—Ca2xviii | −177.01 (10) |
O3xiv—P1—O3—Ca2xiii | −6.7 (2) | O3x—Ca2—Cl1—Ca2xviii | 25.5 (3) |
O4—P1—O3—Ca2xiii | −131.03 (12) | O3—Ca2—Cl1—Ca2xviii | −113.45 (17) |
O2—P1—O3—Ca2xiii | 107.42 (13) | O1A—Ca2—Cl1—Ca2xviii | 48.64 (18) |
Ca1xv—P1—O3—Ca2xiii | 97.85 (8) | O3xi—Ca2—Cl1—Ca2xviii | 160.3 (3) |
Ca1v—P1—O3—Ca2xiii | 57.29 (11) | O3xii—Ca2—Cl1—Ca2xviii | 109.09 (16) |
Ca2xi—P1—O3—Ca2xiii | −84.44 (8) | O1x—Ca2—Cl1—Ca2xviii | 48.64 (18) |
Ca2ix—P1—O3—Ca2xiii | 141.72 (6) | O1—Ca2—Cl1—Ca2xviii | 48.64 (18) |
O3xiv—P1—O3—Ca1xv | −104.59 (15) | O4xiii—Ca2—Cl1—Ca2xviii | −48.2 (2) |
O4—P1—O3—Ca1xv | 131.12 (12) | Cl1x—Ca2—Cl1—Ca2xviii | 48.64 (18) |
O2—P1—O3—Ca1xv | 9.57 (12) | P1xi—Ca2—Cl1—Ca2xviii | 134.9 (2) |
Ca2xiii—P1—O3—Ca1xv | −97.85 (8) | O2ix—Ca2—Cl1—Ca2xi | −3.3 (3) |
Ca1v—P1—O3—Ca1xv | −40.56 (9) | O3x—Ca2—Cl1—Ca2xi | −160.80 (10) |
Ca2xi—P1—O3—Ca1xv | 177.72 (6) | O3—Ca2—Cl1—Ca2xi | 60.23 (16) |
Ca2ix—P1—O3—Ca1xv | 43.87 (10) | O1A—Ca2—Cl1—Ca2xi | −137.68 (13) |
O2ix—Ca2—O3—P1 | 31.9 (3) | O3xi—Ca2—Cl1—Ca2xi | −25.99 (8) |
O3x—Ca2—O3—P1 | 113.5 (2) | O3xii—Ca2—Cl1—Ca2xi | −77.23 (16) |
O1A—Ca2—O3—P1 | −122.0 (2) | O1x—Ca2—Cl1—Ca2xi | −137.68 (13) |
O3xi—Ca2—O3—P1 | −42.7 (3) | O1—Ca2—Cl1—Ca2xi | −137.68 (13) |
O3xii—Ca2—O3—P1 | −30.5 (4) | O4xiii—Ca2—Cl1—Ca2xi | 125.47 (9) |
O1x—Ca2—O3—P1 | −116.6 (3) | Cl1x—Ca2—Cl1—Ca2xi | −137.68 (13) |
O1—Ca2—O3—P1 | −128.1 (3) | P1xi—Ca2—Cl1—Ca2xi | −51.39 (10) |
O4xiii—Ca2—O3—P1 | 138.2 (3) | O2ix—Ca2—Cl1—Ca2xiii | −87.97 (11) |
Cl1—Ca2—O3—P1 | −112.8 (3) | O3x—Ca2—Cl1—Ca2xiii | 114.6 (2) |
Cl1x—Ca2—O3—P1 | −133.8 (2) | O3—Ca2—Cl1—Ca2xiii | −24.41 (12) |
P1xi—Ca2—O3—P1 | −35.5 (3) | O1A—Ca2—Cl1—Ca2xiii | 137.68 (13) |
O2ix—Ca2—O3—Ca2xiii | 179.60 (12) | O3xi—Ca2—Cl1—Ca2xiii | −110.6 (2) |
O3x—Ca2—O3—Ca2xiii | −98.80 (19) | O3xii—Ca2—Cl1—Ca2xiii | −161.87 (12) |
O1A—Ca2—O3—Ca2xiii | 25.74 (12) | O1x—Ca2—Cl1—Ca2xiii | 137.68 (13) |
O3xi—Ca2—O3—Ca2xiii | 104.99 (6) | O1—Ca2—Cl1—Ca2xiii | 137.68 (13) |
O3xii—Ca2—O3—Ca2xiii | 117.19 (7) | O4xiii—Ca2—Cl1—Ca2xiii | 40.84 (17) |
O1x—Ca2—O3—Ca2xiii | 31.06 (16) | Cl1x—Ca2—Cl1—Ca2xiii | 137.68 (13) |
O1—Ca2—O3—Ca2xiii | 19.6 (2) | P1xi—Ca2—Cl1—Ca2xiii | −136.03 (15) |
O4xiii—Ca2—O3—Ca2xiii | −74.06 (11) | O2ix—Ca2—O1—O1x | −120.5 (6) |
Cl1—Ca2—O3—Ca2xiii | 34.95 (12) | O3x—Ca2—O1—O1x | 162.81 (6) |
Cl1x—Ca2—O3—Ca2xiii | 13.94 (19) | O3—Ca2—O1—O1x | 19.79 (10) |
P1xi—Ca2—O3—Ca2xiii | 112.22 (9) | O1A—Ca2—O1—O1x | 0.000 (5) |
O2ix—Ca2—O3—Ca1xv | −75.49 (8) | O3xi—Ca2—O1—O1x | −59.71 (5) |
O3x—Ca2—O3—Ca1xv | 6.11 (19) | O3xii—Ca2—O1—O1x | −115.75 (12) |
O1A—Ca2—O3—Ca1xv | 130.65 (5) | O4xiii—Ca2—O1—O1x | 94.14 (9) |
O3xi—Ca2—O3—Ca1xv | −150.09 (7) | Cl1—Ca2—O1—O1x | 0.000 (3) |
O3xii—Ca2—O3—Ca1xv | −137.90 (14) | Cl1x—Ca2—O1—O1x | 180.000 (6) |
O1x—Ca2—O3—Ca1xv | 135.97 (13) | P1xi—Ca2—O1—O1x | −87.76 (5) |
O1—Ca2—O3—Ca1xv | 124.55 (17) | O2ix—Ca2—O1—O1xix | 59.5 (6) |
O4xiii—Ca2—O3—Ca1xv | 30.85 (7) | O3x—Ca2—O1—O1xix | −17.19 (6) |
Cl1—Ca2—O3—Ca1xv | 139.86 (9) | O3—Ca2—O1—O1xix | −160.21 (10) |
Cl1x—Ca2—O3—Ca1xv | 118.85 (13) | O1A—Ca2—O1—O1xix | 180.000 (5) |
P1xi—Ca2—O3—Ca1xv | −142.87 (5) | O3xi—Ca2—O1—O1xix | 120.29 (5) |
O3xiv—P1—O4—Ca1xiv | −170.69 (18) | O3xii—Ca2—O1—O1xix | 64.25 (12) |
O3—P1—O4—Ca1xiv | −48.4 (3) | O1x—Ca2—O1—O1xix | 180.000 (3) |
O2—P1—O4—Ca1xiv | 70.45 (18) | O4xiii—Ca2—O1—O1xix | −85.86 (9) |
Ca2xiii—P1—O4—Ca1xiv | −109.55 (18) | Cl1—Ca2—O1—O1xix | 180.000 (3) |
Ca1xv—P1—O4—Ca1xiv | 20.4 (3) | Cl1x—Ca2—O1—O1xix | 0.000 (6) |
Ca1v—P1—O4—Ca1xiv | 120.48 (10) | P1xi—Ca2—O1—O1xix | 92.24 (5) |
Ca2xi—P1—O4—Ca1xiv | −109.55 (18) | O2ix—Ca2—O1—Ca2xvii | −58.4 (11) |
Ca2ix—P1—O4—Ca1xiv | 70.45 (18) | O3x—Ca2—O1—Ca2xvii | −135.1 (5) |
O3xiv—P1—O4—Ca1 | 48.4 (3) | O3—Ca2—O1—Ca2xvii | 81.9 (4) |
O3—P1—O4—Ca1 | 170.69 (18) | O1A—Ca2—O1—Ca2xvii | 62.1 (5) |
O2—P1—O4—Ca1 | −70.45 (18) | O3xi—Ca2—O1—Ca2xvii | 2.4 (5) |
Ca2xiii—P1—O4—Ca1 | 109.55 (18) | O3xii—Ca2—O1—Ca2xvii | −53.7 (4) |
Ca1xv—P1—O4—Ca1 | −120.48 (10) | O1x—Ca2—O1—Ca2xvii | 62.1 (5) |
Ca1v—P1—O4—Ca1 | −20.4 (3) | O4xiii—Ca2—O1—Ca2xvii | 156.2 (4) |
Ca2xi—P1—O4—Ca1 | 109.55 (18) | Cl1—Ca2—O1—Ca2xvii | 62.1 (5) |
Ca2ix—P1—O4—Ca1 | −70.45 (18) | Cl1x—Ca2—O1—Ca2xvii | −117.9 (5) |
O3xiv—P1—O4—Ca2xi | −61.15 (13) | P1xi—Ca2—O1—Ca2xvii | −25.7 (5) |
O3—P1—O4—Ca2xi | 61.15 (13) | O2ix—Ca2—O1—Ca2xviii | 177.45 (9) |
O2—P1—O4—Ca2xi | 180 | O3x—Ca2—O1—Ca2xviii | 100.7 (5) |
Ca2xiii—P1—O4—Ca2xi | 0 | O3—Ca2—O1—Ca2xviii | −42.3 (6) |
Ca1xv—P1—O4—Ca2xi | 129.97 (10) | O1A—Ca2—O1—Ca2xviii | −62.1 (5) |
Ca1v—P1—O4—Ca2xi | −129.97 (10) | O3xi—Ca2—O1—Ca2xviii | −121.8 (5) |
Ca2ix—P1—O4—Ca2xi | 180 | O3xii—Ca2—O1—Ca2xviii | −177.8 (6) |
O4i—Ca1—O4—P1 | −168.5 (3) | O1x—Ca2—O1—Ca2xviii | −62.1 (5) |
O4ii—Ca1—O4—P1 | 112.5 (3) | O4xiii—Ca2—O1—Ca2xviii | 32.1 (6) |
O2iii—Ca1—O4—P1 | −87.2 (2) | Cl1—Ca2—O1—Ca2xviii | −62.1 (5) |
O2iv—Ca1—O4—P1 | 47.8 (3) | Cl1x—Ca2—O1—Ca2xviii | 117.9 (5) |
O2v—Ca1—O4—P1 | −13.5 (2) | P1xi—Ca2—O1—Ca2xviii | −149.8 (6) |
O3vi—Ca1—O4—P1 | 171.19 (14) | O2ix—Ca2—O1A—Ca2xvii | 0 |
O3vii—Ca1—O4—P1 | −79.9 (2) | O3x—Ca2—O1A—Ca2xvii | −107.58 (6) |
O3viii—Ca1—O4—P1 | 41.6 (2) | O3—Ca2—O1A—Ca2xvii | 107.58 (6) |
P1iii—Ca1—O4—P1 | −80.0 (2) | O3xi—Ca2—O1A—Ca2xvii | 29.25 (5) |
P1iv—Ca1—O4—P1 | 123.8 (2) | O3xii—Ca2—O1A—Ca2xvii | −29.25 (5) |
P1v—Ca1—O4—P1 | 14.1 (2) | O1x—Ca2—O1A—Ca2xvii | 90 |
O4i—Ca1—O4—Ca1xiv | 39.47 (11) | O1—Ca2—O1A—Ca2xvii | −90 |
O4ii—Ca1—O4—Ca1xiv | −39.47 (11) | O4xiii—Ca2—O1A—Ca2xvii | 180 |
O2iii—Ca1—O4—Ca1xiv | 120.75 (9) | Cl1—Ca2—O1A—Ca2xvii | 90 |
O2iv—Ca1—O4—Ca1xiv | −104.21 (15) | Cl1x—Ca2—O1A—Ca2xvii | −90 |
O2v—Ca1—O4—Ca1xiv | −165.52 (9) | P1xi—Ca2—O1A—Ca2xvii | 0 |
O3vi—Ca1—O4—Ca1xiv | 19.18 (18) | O2ix—Ca2—O1A—Ca2xviii | 180 |
O3vii—Ca1—O4—Ca1xiv | 128.07 (10) | O3x—Ca2—O1A—Ca2xviii | 72.42 (6) |
O3viii—Ca1—O4—Ca1xiv | −110.39 (8) | O3—Ca2—O1A—Ca2xviii | −72.42 (6) |
P1iii—Ca1—O4—Ca1xiv | 127.94 (7) | O3xi—Ca2—O1A—Ca2xviii | −150.75 (5) |
P1iv—Ca1—O4—Ca1xiv | −28.2 (3) | O3xii—Ca2—O1A—Ca2xviii | 150.75 (5) |
P1v—Ca1—O4—Ca1xiv | −137.91 (7) | O1x—Ca2—O1A—Ca2xviii | −90 |
O4i—Ca1—O4—Ca2xi | −58.97 (10) | O1—Ca2—O1A—Ca2xviii | 90 |
O4ii—Ca1—O4—Ca2xi | −137.92 (8) | O4xiii—Ca2—O1A—Ca2xviii | 0 |
O2iii—Ca1—O4—Ca2xi | 22.30 (11) | Cl1—Ca2—O1A—Ca2xviii | −90 |
O2iv—Ca1—O4—Ca2xi | 157.35 (13) | Cl1x—Ca2—O1A—Ca2xviii | 90 |
O2v—Ca1—O4—Ca2xi | 96.03 (8) | P1xi—Ca2—O1A—Ca2xviii | 180 |
Symmetry codes: (i) −x+y+1, −x+1, z; (ii) −y+1, x−y, z; (iii) x−y+1, x, −z+2; (iv) y, −x+y, −z+2; (v) −x+1, −y+1, −z+2; (vi) y, −x+y, z+1/2; (vii) x−y+1, x, z+1/2; (viii) −x+1, −y+1, z+1/2; (ix) −x+1, −y+1, −z+1; (x) x, y, −z+1/2; (xi) x−y+1, x, −z+1; (xii) x−y+1, x, z−1/2; (xiii) y, −x+y+1, −z+1; (xiv) x, y, −z+3/2; (xv) −x+1, −y+1, z−1/2; (xvi) −x+2, −y+2, −z+1; (xvii) −y+2, x−y+1, z; (xviii) −x+y+1, −x+2, z; (xix) −x+2, −y+2, −z. |
3(O4P)·0.44(Cl)·0.56(OH)·5(Ca) | Dx = 3.193 Mg m−3 |
Mr = 510.42 | Mo Kα radiation, λ = 0.7107 Å |
Trigonal, P63/m | Cell parameters from 2987 reflections |
Hall symbol: -P 6c | θ = 2.4–27.4° |
a = 9.4815 (2) Å | µ = 3.16 mm−1 |
c = 6.8200 (3) Å | T = 100 K |
V = 530.97 (3) Å3 | Prism, colourless |
Z = 2 | 0.11 × 0.08 × 0.04 mm |
F(000) = 507.2 |
BRUKER APPEX-II CCD diffractometer | 588 independent reflections |
Radiation source: fine-focus sealed tube | 552 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.024 |
ω and phi scans | θmax = 30.6°, θmin = 2.5° |
Absorption correction: multi-scan BRUKER SADABS | h = −13→13 |
Tmin = 0.815, Tmax = 1 | k = −13→13 |
2999 measured reflections | l = −9→9 |
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.034 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.075 | H atoms treated by a mixture of independent and constrained refinement |
S = 1.13 | w = 1/[σ2(Fo2) + (0.0229P)2 + 2.4011P] where P = (Fo2 + 2Fc2)/3 |
588 reflections | (Δ/σ)max < 0.001 |
47 parameters | Δρmax = 1.45 e Å−3 |
15 restraints | Δρmin = −0.92 e Å−3 |
3(O4P)·0.44(Cl)·0.56(OH)·5(Ca) | Z = 2 |
Mr = 510.42 | Mo Kα radiation |
Trigonal, P63/m | µ = 3.16 mm−1 |
a = 9.4815 (2) Å | T = 100 K |
c = 6.8200 (3) Å | 0.11 × 0.08 × 0.04 mm |
V = 530.97 (3) Å3 |
BRUKER APPEX-II CCD diffractometer | 588 independent reflections |
Absorption correction: multi-scan BRUKER SADABS | 552 reflections with I > 2σ(I) |
Tmin = 0.815, Tmax = 1 | Rint = 0.024 |
2999 measured reflections |
R[F2 > 2σ(F2)] = 0.034 | 15 restraints |
wR(F2) = 0.075 | H atoms treated by a mixture of independent and constrained refinement |
S = 1.13 | Δρmax = 1.45 e Å−3 |
588 reflections | Δρmin = −0.92 e Å−3 |
47 parameters |
Geometry. All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell s.u.'s are taken into account individually in the estimation of s.u.'s in distances, angles and torsion angles; correlations between s.u.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > 2σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Ca1 | 0.3333 | 0.6667 | 1.00217 (12) | 0.00778 (19) | |
Ca2 | 0.74372 (10) | 0.74879 (9) | 0.25 | 0.01253 (19) | |
P1 | 0.59806 (10) | 0.62892 (10) | 0.75 | 0.00514 (18) | |
O2 | 0.4105 (3) | 0.5338 (3) | 0.75 | 0.0182 (6) | |
O3 | 0.6484 (3) | 0.7363 (3) | 0.5680 (3) | 0.0241 (5) | |
O4 | 0.6671 (3) | 0.5130 (3) | 0.75 | 0.0082 (4) | |
Cl1 | 1 | 1 | 0.4685 (9) | 0.014 | 0.220 (4) |
O1 | 1 | 1 | 0.129 (3) | 0.017 (2) | 0.152 (8) |
H1 | 1 | 1 | 0 | 0.021* | 0.303 (16) |
O1A | 1 | 1 | 0.25 | 0.0162 (15) | 0.257 (14) |
H1A | 1 | 1 | 0.106 (3) | 0.019* | 0.129 (7) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Ca1 | 0.0093 (2) | 0.0093 (2) | 0.0047 (4) | 0.00465 (12) | 0 | 0 |
Ca2 | 0.0203 (4) | 0.0175 (4) | 0.0061 (3) | 0.0142 (3) | 0 | 0 |
P1 | 0.0071 (4) | 0.0059 (4) | 0.0045 (4) | 0.0049 (3) | 0 | 0 |
O2 | 0.0081 (12) | 0.0131 (13) | 0.0356 (17) | 0.0069 (10) | 0 | 0 |
O3 | 0.0470 (14) | 0.0211 (10) | 0.0178 (10) | 0.0273 (10) | 0.0211 (10) | 0.0139 (8) |
O4 | 0.0109 (11) | 0.0080 (11) | 0.0092 (11) | 0.0072 (9) | 0 | 0 |
Cl1 | 0.008 | 0.008 | 0.026 | 0.004 | 0 | 0 |
O1 | 0.011 (2) | 0.011 (2) | 0.029 (4) | 0.0057 (12) | 0 | 0 |
O1A | 0.0105 (17) | 0.0105 (17) | 0.028 (3) | 0.0052 (9) | 0 | 0 |
Ca1—O4i | 2.3982 (18) | P1—O4 | 1.535 (2) |
Ca1—O4ii | 2.3982 (18) | P1—O2 | 1.540 (3) |
Ca1—O4iii | 2.3982 (18) | P1—Ca2xiii | 3.1089 (11) |
Ca1—O2iv | 2.450 (2) | P1—Ca1viii | 3.2069 (8) |
Ca1—O2v | 2.450 (2) | P1—Ca2xi | 3.3539 (11) |
Ca1—O2 | 2.450 (2) | P1—Ca2ix | 3.4236 (11) |
Ca1—O3vi | 2.760 (3) | O2—Ca2ix | 2.323 (3) |
Ca1—O3vii | 2.760 (3) | O2—Ca1viii | 2.450 (2) |
Ca1—O3viii | 2.760 (3) | O3—Ca2xiii | 2.552 (2) |
Ca1—P1v | 3.2069 (8) | O3—Ca1viii | 2.760 (3) |
Ca1—P1iv | 3.2069 (8) | O4—Ca1xv | 2.3982 (18) |
Ca1—P1 | 3.2069 (8) | O4—Ca1iii | 2.3982 (18) |
Ca2—O2ix | 2.323 (3) | O4—Ca2xi | 2.766 (3) |
Ca2—O3x | 2.330 (2) | Cl1—Cl1xiv | 0.430 (12) |
Ca2—O3 | 2.330 (2) | Cl1—Ca2xvi | 2.830 (3) |
Ca2—O1A | 2.4063 (8) | Cl1—Ca2xvii | 2.830 (3) |
Ca2—O1x | 2.543 (6) | Cl1—Ca2xiv | 3.078 (4) |
Ca2—O1 | 2.543 (6) | Cl1—Ca2xi | 3.078 (4) |
Ca2—O3xi | 2.552 (2) | Cl1—Ca2xiii | 3.078 (4) |
Ca2—O3xii | 2.552 (2) | O1—O1x | 1.65 (4) |
Ca2—O4xiii | 2.766 (3) | O1—Ca2xvi | 2.543 (6) |
Ca2—Cl1 | 2.830 (3) | O1—Ca2xvii | 2.543 (6) |
Ca2—Cl1x | 2.830 (3) | O1—H1 | 0.881 (18) |
Ca2—Cl1xiv | 3.078 (4) | O1—H1A | 0.16 (3) |
Ca2—H1A | 2.599 (8) | O1A—Ca2xvi | 2.4063 (8) |
P1—O3viii | 1.523 (2) | O1A—Ca2xvii | 2.4063 (8) |
P1—O3 | 1.523 (2) | O1A—H1A | 0.98 (2) |
O4i—Ca1—O4ii | 75.81 (6) | O4xiii—Ca2—Cl1x | 102.07 (5) |
O4i—Ca1—O4iii | 75.81 (6) | Cl1—Ca2—Cl1x | 63.5 (2) |
O4ii—Ca1—O4iii | 75.81 (6) | O2ix—Ca2—Cl1xiv | 133.66 (8) |
O4i—Ca1—O2iv | 91.39 (6) | O3x—Ca2—Cl1xiv | 139.12 (10) |
O4ii—Ca1—O2iv | 152.83 (9) | O3—Ca2—Cl1xiv | 66.09 (11) |
O4iii—Ca1—O2iv | 124.76 (8) | O1A—Ca2—Cl1xiv | 38.59 (9) |
O4i—Ca1—O2v | 124.76 (8) | O1x—Ca2—Cl1xiv | 19.7 (4) |
O4ii—Ca1—O2v | 91.39 (6) | O1—Ca2—Cl1xiv | 57.5 (4) |
O4iii—Ca1—O2v | 152.83 (9) | O3xi—Ca2—Cl1xiv | 65.56 (6) |
O2iv—Ca1—O2v | 76.17 (7) | O3xii—Ca2—Cl1xiv | 101.12 (7) |
O4i—Ca1—O2 | 152.83 (9) | O4xiii—Ca2—Cl1xiv | 101.08 (4) |
O4ii—Ca1—O2 | 124.76 (8) | Cl1—Ca2—Cl1xiv | 6.8 (2) |
O4iii—Ca1—O2 | 91.39 (6) | Cl1x—Ca2—Cl1xiv | 70.35 (2) |
O2iv—Ca1—O2 | 76.17 (7) | O2ix—Ca2—H1A | 144.9 (3) |
O2v—Ca1—O2 | 76.17 (7) | O3x—Ca2—H1A | 81.7 (4) |
O4i—Ca1—O3vi | 69.66 (7) | O3—Ca2—H1A | 124.0 (4) |
O4ii—Ca1—O3vi | 84.80 (7) | O1A—Ca2—H1A | 22.2 (4) |
O4iii—Ca1—O3vi | 143.61 (7) | O1x—Ca2—H1A | 41.1 (6) |
O2iv—Ca1—O3vi | 68.20 (8) | O1—Ca2—H1A | 3.3 (6) |
O2v—Ca1—O3vi | 55.62 (8) | O3xi—Ca2—H1A | 93.0 (2) |
O2—Ca1—O3vi | 124.80 (7) | O3xii—Ca2—H1A | 71.66 (19) |
O4i—Ca1—O3vii | 84.80 (8) | O4xiii—Ca2—H1A | 103.16 (7) |
O4ii—Ca1—O3vii | 143.61 (7) | Cl1—Ca2—H1A | 54.0 (4) |
O4iii—Ca1—O3vii | 69.66 (7) | Cl1x—Ca2—H1A | 9.5 (4) |
O2iv—Ca1—O3vii | 55.62 (8) | Cl1xiv—Ca2—H1A | 60.8 (4) |
O2v—Ca1—O3vii | 124.80 (7) | O3viii—P1—O3 | 109.18 (18) |
O2—Ca1—O3vii | 68.20 (8) | O3viii—P1—O4 | 112.05 (9) |
O3vi—Ca1—O3vii | 117.06 (3) | O3—P1—O4 | 112.05 (9) |
O4i—Ca1—O3viii | 143.61 (7) | O3viii—P1—O2 | 106.01 (12) |
O4ii—Ca1—O3viii | 69.66 (7) | O3—P1—O2 | 106.01 (12) |
O4iii—Ca1—O3viii | 84.80 (7) | O4—P1—O2 | 111.18 (15) |
O2iv—Ca1—O3viii | 124.80 (7) | O3viii—P1—Ca2xiii | 54.71 (9) |
O2v—Ca1—O3viii | 68.20 (8) | O3—P1—Ca2xiii | 54.71 (9) |
O2—Ca1—O3viii | 55.62 (8) | O4—P1—Ca2xiii | 134.87 (11) |
O3vi—Ca1—O3viii | 117.06 (3) | O2—P1—Ca2xiii | 113.94 (11) |
O3vii—Ca1—O3viii | 117.06 (3) | O3viii—P1—Ca1 | 59.30 (10) |
O4i—Ca1—P1v | 97.98 (6) | O3—P1—Ca1 | 111.33 (9) |
O4ii—Ca1—P1v | 91.27 (5) | O4—P1—Ca1 | 135.86 (7) |
O4iii—Ca1—P1v | 166.64 (5) | O2—P1—Ca1 | 47.66 (7) |
O2iv—Ca1—P1v | 66.50 (6) | Ca2xiii—P1—Ca1 | 78.96 (2) |
O2v—Ca1—P1v | 27.68 (6) | O3viii—P1—Ca1viii | 111.33 (9) |
O2—Ca1—P1v | 98.92 (6) | O3—P1—Ca1viii | 59.30 (10) |
O3vi—Ca1—P1v | 28.32 (4) | O4—P1—Ca1viii | 135.86 (7) |
O3vii—Ca1—P1v | 122.11 (5) | O2—P1—Ca1viii | 47.66 (7) |
O3viii—Ca1—P1v | 93.99 (5) | Ca2xiii—P1—Ca1viii | 78.96 (2) |
O4i—Ca1—P1iv | 91.27 (5) | Ca1—P1—Ca1viii | 64.86 (3) |
O4ii—Ca1—P1iv | 166.64 (5) | O3viii—P1—Ca2xi | 81.79 (10) |
O4iii—Ca1—P1iv | 97.98 (6) | O3—P1—Ca2xi | 81.79 (10) |
O2iv—Ca1—P1iv | 27.68 (6) | O4—P1—Ca2xi | 54.66 (10) |
O2v—Ca1—P1iv | 98.92 (6) | O2—P1—Ca2xi | 165.84 (11) |
O2—Ca1—P1iv | 66.50 (6) | Ca2xiii—P1—Ca2xi | 80.22 (3) |
O3vi—Ca1—P1iv | 93.99 (5) | Ca1—P1—Ca2xi | 141.03 (2) |
O3vii—Ca1—P1iv | 28.32 (4) | Ca1viii—P1—Ca2xi | 141.03 (2) |
O3viii—Ca1—P1iv | 122.11 (5) | O3viii—P1—Ca2ix | 121.05 (11) |
P1v—Ca1—P1iv | 93.93 (2) | O3—P1—Ca2ix | 121.05 (11) |
O4i—Ca1—P1 | 166.64 (5) | O4—P1—Ca2ix | 76.72 (10) |
O4ii—Ca1—P1 | 97.98 (6) | Ca2xiii—P1—Ca2ix | 148.40 (3) |
O4iii—Ca1—P1 | 91.27 (5) | Ca1—P1—Ca2ix | 74.48 (2) |
O2iv—Ca1—P1 | 98.92 (6) | Ca1viii—P1—Ca2ix | 74.48 (2) |
O2v—Ca1—P1 | 66.50 (6) | Ca2xi—P1—Ca2ix | 131.38 (3) |
O2—Ca1—P1 | 27.68 (7) | P1—O2—Ca2ix | 123.51 (15) |
O3vi—Ca1—P1 | 122.11 (5) | P1—O2—Ca1 | 104.66 (11) |
O3vii—Ca1—P1 | 93.99 (5) | Ca2ix—O2—Ca1 | 114.54 (9) |
O3viii—Ca1—P1 | 28.32 (4) | P1—O2—Ca1viii | 104.66 (11) |
P1v—Ca1—P1 | 93.93 (2) | Ca2ix—O2—Ca1viii | 114.54 (9) |
P1iv—Ca1—P1 | 93.93 (2) | Ca1—O2—Ca1viii | 89.16 (9) |
O2ix—Ca2—O3x | 86.38 (6) | P1—O3—Ca2 | 140.96 (12) |
O2ix—Ca2—O3 | 86.38 (6) | P1—O3—Ca2xiii | 96.15 (11) |
O3x—Ca2—O3 | 137.17 (13) | Ca2—O3—Ca2xiii | 117.41 (9) |
O2ix—Ca2—O1A | 152.04 (7) | P1—O3—Ca1viii | 92.38 (11) |
O3x—Ca2—O1A | 102.97 (7) | Ca2—O3—Ca1viii | 101.34 (9) |
O3—Ca2—O1A | 102.97 (7) | Ca2xiii—O3—Ca1viii | 98.15 (7) |
O2ix—Ca2—O1x | 146.7 (2) | P1—O4—Ca1xv | 131.21 (7) |
O3x—Ca2—O1x | 120.9 (4) | P1—O4—Ca1iii | 131.21 (7) |
O3—Ca2—O1x | 84.9 (4) | Ca1xv—O4—Ca1iii | 89.62 (8) |
O1A—Ca2—O1x | 18.9 (4) | P1—O4—Ca2xi | 98.42 (12) |
O2ix—Ca2—O1 | 146.7 (2) | Ca1xv—O4—Ca2xi | 99.43 (7) |
O3x—Ca2—O1 | 84.9 (4) | Ca1iii—O4—Ca2xi | 99.43 (7) |
O3—Ca2—O1 | 120.9 (4) | Cl1xiv—Cl1—Ca2 | 121.77 (11) |
O1A—Ca2—O1 | 18.9 (4) | Cl1xiv—Cl1—Ca2xvi | 121.77 (10) |
O1x—Ca2—O1 | 37.8 (8) | Ca2—Cl1—Ca2xvi | 94.83 (14) |
O2ix—Ca2—O3xi | 73.77 (8) | Cl1xiv—Cl1—Ca2xvii | 121.77 (11) |
O3x—Ca2—O3xi | 137.11 (8) | Ca2—Cl1—Ca2xvii | 94.83 (14) |
O3—Ca2—O3xi | 80.06 (4) | Ca2xvi—Cl1—Ca2xvii | 94.83 (14) |
O1A—Ca2—O3xi | 81.88 (6) | Cl1xiv—Cl1—Ca2xiv | 51.41 (8) |
O1x—Ca2—O3xi | 73.08 (18) | Ca2—Cl1—Ca2xiv | 173.2 (2) |
O1—Ca2—O3xi | 91.4 (2) | Ca2xvi—Cl1—Ca2xiv | 89.77 (2) |
O2ix—Ca2—O3xii | 73.77 (8) | Ca2xvii—Cl1—Ca2xiv | 89.77 (2) |
O3x—Ca2—O3xii | 80.06 (4) | Cl1xiv—Cl1—Ca2xi | 51.41 (9) |
O3—Ca2—O3xii | 137.11 (8) | Ca2—Cl1—Ca2xi | 89.77 (2) |
O1A—Ca2—O3xii | 81.88 (6) | Ca2xvi—Cl1—Ca2xi | 89.77 (2) |
O1x—Ca2—O3xii | 91.4 (2) | Ca2xvii—Cl1—Ca2xi | 173.2 (2) |
O1—Ca2—O3xii | 73.08 (18) | Ca2xiv—Cl1—Ca2xi | 85.21 (13) |
O3xi—Ca2—O3xii | 58.18 (9) | Cl1xiv—Cl1—Ca2xiii | 51.41 (10) |
O2ix—Ca2—O4xiii | 103.73 (9) | Ca2—Cl1—Ca2xiii | 89.77 (2) |
O3x—Ca2—O4xiii | 70.47 (6) | Ca2xvi—Cl1—Ca2xiii | 173.2 (2) |
O3—Ca2—O4xiii | 70.47 (6) | Ca2xvii—Cl1—Ca2xiii | 89.77 (2) |
O1A—Ca2—O4xiii | 104.23 (6) | Ca2xiv—Cl1—Ca2xiii | 85.21 (13) |
O1x—Ca2—O4xiii | 103.45 (6) | Ca2xi—Cl1—Ca2xiii | 85.21 (13) |
O1—Ca2—O4xiii | 103.45 (6) | O1x—O1—Ca2xvi | 71.1 (4) |
O3xi—Ca2—O4xiii | 150.53 (5) | O1x—O1—Ca2 | 71.1 (4) |
O3xii—Ca2—O4xiii | 150.53 (5) | Ca2xvi—O1—Ca2 | 110.0 (4) |
O2ix—Ca2—Cl1 | 138.67 (9) | O1x—O1—Ca2xvii | 71.1 (4) |
O3x—Ca2—Cl1 | 132.91 (12) | Ca2xvi—O1—Ca2xvii | 110.0 (4) |
O3—Ca2—Cl1 | 72.58 (12) | Ca2—O1—Ca2xvii | 110.0 (4) |
O1A—Ca2—Cl1 | 31.77 (11) | O1x—O1—H1 | 180.000 (4) |
O1x—Ca2—Cl1 | 12.9 (4) | Ca2xvi—O1—H1 | 108.9 (4) |
O1—Ca2—Cl1 | 50.7 (4) | Ca2—O1—H1 | 108.9 (4) |
O3xi—Ca2—Cl1 | 67.91 (7) | Ca2xvii—O1—H1 | 108.9 (4) |
O3xii—Ca2—Cl1 | 97.81 (8) | O1x—O1—H1A | 180.00 (5) |
O4xiii—Ca2—Cl1 | 102.07 (5) | Ca2xvi—O1—H1A | 108.9 (4) |
O2ix—Ca2—Cl1x | 138.67 (9) | Ca2—O1—H1A | 108.9 (4) |
O3x—Ca2—Cl1x | 72.58 (12) | Ca2xvii—O1—H1A | 108.9 (4) |
O3—Ca2—Cl1x | 132.91 (12) | Ca2—O1A—Ca2xvi | 120 |
O1A—Ca2—Cl1x | 31.77 (11) | Ca2—O1A—Ca2xvii | 120 |
O1x—Ca2—Cl1x | 50.7 (4) | Ca2xvi—O1A—Ca2xvii | 120 |
O1—Ca2—Cl1x | 12.9 (4) | Ca2—O1A—H1A | 90.000 (8) |
O3xi—Ca2—Cl1x | 97.81 (8) | Ca2xvi—O1A—H1A | 90.000 (6) |
O3xii—Ca2—Cl1x | 67.91 (7) | Ca2xvii—O1A—H1A | 90.000 (2) |
O4i—Ca1—P1—O3viii | −62.0 (3) | O1A—Ca2—O3—P1 | −120.5 (2) |
O4ii—Ca1—P1—O3viii | −0.72 (11) | O1x—Ca2—O3—P1 | −115.0 (3) |
O4iii—Ca1—P1—O3viii | −76.57 (11) | O1—Ca2—O3—P1 | −126.9 (3) |
O2iv—Ca1—P1—O3viii | 157.92 (12) | O3xi—Ca2—O3—P1 | −41.3 (3) |
O2v—Ca1—P1—O3viii | 87.32 (11) | O3xii—Ca2—O3—P1 | −28.5 (4) |
O2—Ca1—P1—O3viii | −167.16 (14) | O4xiii—Ca2—O3—P1 | 138.8 (3) |
O3vi—Ca1—P1—O3viii | 88.13 (5) | Cl1—Ca2—O3—P1 | −111.1 (3) |
O3vii—Ca1—P1—O3viii | −146.27 (11) | Cl1x—Ca2—O3—P1 | −132.8 (2) |
P1v—Ca1—P1—O3viii | 91.11 (10) | Cl1xiv—Ca2—O3—P1 | −108.9 (3) |
P1iv—Ca1—P1—O3viii | −174.66 (10) | O2ix—Ca2—O3—Ca2xiii | 179.04 (12) |
O4i—Ca1—P1—O3 | −162.3 (3) | O3x—Ca2—O3—Ca2xiii | −100.24 (18) |
O4ii—Ca1—P1—O3 | −100.99 (12) | O1A—Ca2—O3—Ca2xiii | 25.71 (11) |
O4iii—Ca1—P1—O3 | −176.85 (13) | O1x—Ca2—O3—Ca2xiii | 31.22 (15) |
O2iv—Ca1—P1—O3 | 57.65 (13) | O1—Ca2—O3—Ca2xiii | 19.3 (2) |
O2v—Ca1—P1—O3 | −12.96 (13) | O3xi—Ca2—O3—Ca2xiii | 104.90 (6) |
O2—Ca1—P1—O3 | 92.57 (15) | O3xii—Ca2—O3—Ca2xiii | 117.71 (7) |
O3vi—Ca1—P1—O3 | −12.15 (16) | O4xiii—Ca2—O3—Ca2xiii | −75.01 (10) |
O3vii—Ca1—P1—O3 | 113.45 (12) | Cl1—Ca2—O3—Ca2xiii | 35.09 (9) |
O3viii—Ca1—P1—O3 | −100.3 (2) | Cl1x—Ca2—O3—Ca2xiii | 13.44 (17) |
P1v—Ca1—P1—O3 | −9.16 (11) | Cl1xiv—Ca2—O3—Ca2xiii | 37.34 (9) |
P1iv—Ca1—P1—O3 | 85.06 (11) | O2ix—Ca2—O3—Ca1viii | −75.48 (8) |
O4i—Ca1—P1—O4 | 28.9 (2) | O3x—Ca2—O3—Ca1viii | 5.24 (19) |
O4ii—Ca1—P1—O4 | 90.15 (15) | O1A—Ca2—O3—Ca1viii | 131.19 (5) |
O4iii—Ca1—P1—O4 | 14.30 (17) | O1x—Ca2—O3—Ca1viii | 136.70 (13) |
O2iv—Ca1—P1—O4 | −111.21 (13) | O1—Ca2—O3—Ca1viii | 124.78 (16) |
O2v—Ca1—P1—O4 | 178.19 (13) | O3xi—Ca2—O3—Ca1viii | −149.62 (7) |
O2—Ca1—P1—O4 | −76.28 (16) | O3xii—Ca2—O3—Ca1viii | −136.81 (14) |
O3vi—Ca1—P1—O4 | 179.00 (13) | O4xiii—Ca2—O3—Ca1viii | 30.47 (6) |
O3vii—Ca1—P1—O4 | −55.40 (13) | Cl1—Ca2—O3—Ca1viii | 140.57 (7) |
O3viii—Ca1—P1—O4 | 90.87 (15) | Cl1x—Ca2—O3—Ca1viii | 118.92 (9) |
P1v—Ca1—P1—O4 | −178.02 (12) | Cl1xiv—Ca2—O3—Ca1viii | 142.82 (7) |
P1iv—Ca1—P1—O4 | −83.79 (12) | O3viii—P1—O4—Ca1xv | −172.04 (17) |
O4i—Ca1—P1—O2 | 105.2 (3) | O3—P1—O4—Ca1xv | −48.9 (2) |
O4ii—Ca1—P1—O2 | 166.43 (12) | O2—P1—O4—Ca1xv | 69.52 (16) |
O4iii—Ca1—P1—O2 | 90.58 (12) | Ca2xiii—P1—O4—Ca1xv | −110.48 (16) |
O2iv—Ca1—P1—O2 | −34.92 (13) | Ca1—P1—O4—Ca1xv | 119.88 (8) |
O2v—Ca1—P1—O2 | −105.53 (16) | Ca1viii—P1—O4—Ca1xv | 19.2 (2) |
O3vi—Ca1—P1—O2 | −104.72 (12) | Ca2xi—P1—O4—Ca1xv | −110.48 (16) |
O3vii—Ca1—P1—O2 | 20.88 (11) | Ca2ix—P1—O4—Ca1xv | 69.52 (16) |
O3viii—Ca1—P1—O2 | 167.16 (14) | O3viii—P1—O4—Ca1iii | 48.9 (2) |
P1v—Ca1—P1—O2 | −101.73 (10) | O3—P1—O4—Ca1iii | 172.04 (17) |
P1iv—Ca1—P1—O2 | −7.51 (10) | O2—P1—O4—Ca1iii | −69.52 (16) |
O4i—Ca1—P1—Ca2xiii | −117.3 (3) | Ca2xiii—P1—O4—Ca1iii | 110.48 (16) |
O4ii—Ca1—P1—Ca2xiii | −56.07 (5) | Ca1—P1—O4—Ca1iii | −19.2 (2) |
O4iii—Ca1—P1—Ca2xiii | −131.92 (5) | Ca1viii—P1—O4—Ca1iii | −119.88 (8) |
O2iv—Ca1—P1—Ca2xiii | 102.58 (6) | Ca2xi—P1—O4—Ca1iii | 110.48 (16) |
O2v—Ca1—P1—Ca2xiii | 31.97 (6) | Ca2ix—P1—O4—Ca1iii | −69.52 (16) |
O2—Ca1—P1—Ca2xiii | 137.50 (11) | O3viii—P1—O4—Ca2xi | −61.56 (12) |
O3vi—Ca1—P1—Ca2xiii | 32.78 (6) | O3—P1—O4—Ca2xi | 61.56 (12) |
O3vii—Ca1—P1—Ca2xiii | 158.38 (5) | O2—P1—O4—Ca2xi | 180 |
O3viii—Ca1—P1—Ca2xiii | −55.35 (10) | Ca2xiii—P1—O4—Ca2xi | 0 |
P1v—Ca1—P1—Ca2xiii | 35.766 (18) | Ca1—P1—O4—Ca2xi | −129.64 (9) |
P1iv—Ca1—P1—Ca2xiii | 129.990 (16) | Ca1viii—P1—O4—Ca2xi | 129.64 (9) |
O4i—Ca1—P1—Ca1viii | 159.8 (3) | Ca2ix—P1—O4—Ca2xi | 180 |
O4ii—Ca1—P1—Ca1viii | −138.95 (5) | O2ix—Ca2—Cl1—Cl1xiv | −45.24 (13) |
O4iii—Ca1—P1—Ca1viii | 145.20 (5) | O3x—Ca2—Cl1—Cl1xiv | 156.84 (9) |
O2iv—Ca1—P1—Ca1viii | 19.70 (6) | O3—Ca2—Cl1—Cl1xiv | 17.57 (6) |
O2v—Ca1—P1—Ca1viii | −50.91 (6) | O1A—Ca2—Cl1—Cl1xiv | 180.000 (3) |
O2—Ca1—P1—Ca1viii | 54.62 (10) | O1x—Ca2—Cl1—Cl1xiv | 180.000 (4) |
O3vi—Ca1—P1—Ca1viii | −50.10 (6) | O1—Ca2—Cl1—Cl1xiv | 180.000 (3) |
O3vii—Ca1—P1—Ca1viii | 75.50 (4) | O3xi—Ca2—Cl1—Cl1xiv | −68.54 (7) |
O3viii—Ca1—P1—Ca1viii | −138.22 (10) | O3xii—Ca2—Cl1—Cl1xiv | −119.49 (5) |
P1v—Ca1—P1—Ca1viii | −47.112 (11) | O4xiii—Ca2—Cl1—Cl1xiv | 82.39 (4) |
P1iv—Ca1—P1—Ca1viii | 47.112 (12) | Cl1x—Ca2—Cl1—Cl1xiv | 180.000 (2) |
O4i—Ca1—P1—Ca2xi | −58.4 (3) | O2ix—Ca2—Cl1—Ca2xvi | 87.1 (2) |
O4ii—Ca1—P1—Ca2xi | 2.83 (7) | O3x—Ca2—Cl1—Ca2xvi | −70.80 (9) |
O4iii—Ca1—P1—Ca2xi | −73.02 (7) | O3—Ca2—Cl1—Ca2xvi | 149.93 (11) |
O2iv—Ca1—P1—Ca2xi | 161.47 (7) | O1A—Ca2—Cl1—Ca2xvi | −47.64 (9) |
O2v—Ca1—P1—Ca2xi | 90.87 (7) | O1x—Ca2—Cl1—Ca2xvi | −47.64 (9) |
O2—Ca1—P1—Ca2xi | −163.61 (12) | O1—Ca2—Cl1—Ca2xvi | −47.64 (9) |
O3vi—Ca1—P1—Ca2xi | 91.68 (7) | O3xi—Ca2—Cl1—Ca2xvi | 63.82 (7) |
O3vii—Ca1—P1—Ca2xi | −142.72 (6) | O3xii—Ca2—Cl1—Ca2xvi | 12.87 (11) |
O3viii—Ca1—P1—Ca2xi | 3.55 (10) | O4xiii—Ca2—Cl1—Ca2xvi | −145.25 (7) |
P1v—Ca1—P1—Ca2xi | 94.66 (5) | Cl1x—Ca2—Cl1—Ca2xvi | −47.64 (9) |
P1iv—Ca1—P1—Ca2xi | −171.11 (5) | Cl1xiv—Ca2—Cl1—Ca2xvi | 132.36 (9) |
O4i—Ca1—P1—Ca2ix | 79.9 (3) | O2ix—Ca2—Cl1—Ca2xvii | −177.60 (9) |
O4ii—Ca1—P1—Ca2ix | 141.22 (5) | O3x—Ca2—Cl1—Ca2xvii | 24.48 (15) |
O4iii—Ca1—P1—Ca2ix | 65.36 (5) | O3—Ca2—Cl1—Ca2xvii | −114.79 (10) |
O2iv—Ca1—P1—Ca2ix | −60.14 (6) | O1A—Ca2—Cl1—Ca2xvii | 47.64 (9) |
O2v—Ca1—P1—Ca2ix | −130.75 (6) | O1x—Ca2—Cl1—Ca2xvii | 47.64 (9) |
O2—Ca1—P1—Ca2ix | −25.22 (10) | O1—Ca2—Cl1—Ca2xvii | 47.64 (9) |
O3vi—Ca1—P1—Ca2ix | −129.94 (6) | O3xi—Ca2—Cl1—Ca2xvii | 159.10 (14) |
O3vii—Ca1—P1—Ca2ix | −4.34 (4) | O3xii—Ca2—Cl1—Ca2xvii | 108.15 (9) |
O3viii—Ca1—P1—Ca2ix | 141.94 (10) | O4xiii—Ca2—Cl1—Ca2xvii | −49.97 (11) |
P1v—Ca1—P1—Ca2ix | −126.951 (17) | Cl1x—Ca2—Cl1—Ca2xvii | 47.64 (9) |
P1iv—Ca1—P1—Ca2ix | −32.726 (17) | Cl1xiv—Ca2—Cl1—Ca2xvii | −132.36 (9) |
O3viii—P1—O2—Ca2ix | −122.01 (9) | O2ix—Ca2—Cl1—Ca2xi | −2.63 (18) |
O3—P1—O2—Ca2ix | 122.01 (9) | O3x—Ca2—Cl1—Ca2xi | −160.55 (9) |
O4—P1—O2—Ca2ix | 0 | O3—Ca2—Cl1—Ca2xi | 60.18 (9) |
Ca2xiii—P1—O2—Ca2ix | 180 | O1A—Ca2—Cl1—Ca2xi | −137.39 (7) |
Ca1—P1—O2—Ca2ix | −133.49 (7) | O1x—Ca2—Cl1—Ca2xi | −137.39 (7) |
Ca1viii—P1—O2—Ca2ix | 133.49 (7) | O1—Ca2—Cl1—Ca2xi | −137.39 (7) |
Ca2xi—P1—O2—Ca2ix | 0 | O3xi—Ca2—Cl1—Ca2xi | −25.94 (6) |
O3viii—P1—O2—Ca1 | 11.47 (13) | O3xii—Ca2—Cl1—Ca2xi | −76.89 (9) |
O3—P1—O2—Ca1 | −104.50 (10) | O4xiii—Ca2—Cl1—Ca2xi | 125.00 (6) |
O4—P1—O2—Ca1 | 133.49 (7) | Cl1x—Ca2—Cl1—Ca2xi | −137.39 (7) |
Ca2xiii—P1—O2—Ca1 | −46.51 (7) | Cl1xiv—Ca2—Cl1—Ca2xi | 42.61 (7) |
Ca1viii—P1—O2—Ca1 | −93.03 (14) | O2ix—Ca2—Cl1—Ca2xiii | −87.84 (10) |
Ca2xi—P1—O2—Ca1 | 133.49 (7) | O3x—Ca2—Cl1—Ca2xiii | 114.24 (13) |
Ca2ix—P1—O2—Ca1 | 133.49 (7) | O3—Ca2—Cl1—Ca2xiii | −25.03 (8) |
O3viii—P1—O2—Ca1viii | 104.50 (10) | O1A—Ca2—Cl1—Ca2xiii | 137.39 (7) |
O3—P1—O2—Ca1viii | −11.47 (13) | O1x—Ca2—Cl1—Ca2xiii | 137.39 (7) |
O4—P1—O2—Ca1viii | −133.49 (7) | O1—Ca2—Cl1—Ca2xiii | 137.39 (7) |
Ca2xiii—P1—O2—Ca1viii | 46.51 (7) | O3xi—Ca2—Cl1—Ca2xiii | −111.15 (12) |
Ca1—P1—O2—Ca1viii | 93.03 (14) | O3xii—Ca2—Cl1—Ca2xiii | −162.10 (7) |
Ca2xi—P1—O2—Ca1viii | −133.49 (7) | O4xiii—Ca2—Cl1—Ca2xiii | 39.79 (9) |
Ca2ix—P1—O2—Ca1viii | −133.49 (7) | Cl1x—Ca2—Cl1—Ca2xiii | 137.39 (7) |
O4i—Ca1—O2—P1 | −150.76 (12) | Cl1xiv—Ca2—Cl1—Ca2xiii | −42.61 (7) |
O4ii—Ca1—O2—P1 | −16.42 (14) | O2ix—Ca2—O1—O1x | −121.4 (5) |
O4iii—Ca1—O2—P1 | −90.07 (11) | O3x—Ca2—O1—O1x | 163.19 (6) |
O2iv—Ca1—O2—P1 | 144.38 (12) | O3—Ca2—O1—O1x | 19.62 (10) |
O2v—Ca1—O2—P1 | 65.50 (15) | O1A—Ca2—O1—O1x | 0.000 (5) |
O3vi—Ca1—O2—P1 | 93.94 (11) | O3xi—Ca2—O1—O1x | −59.61 (5) |
O3vii—Ca1—O2—P1 | −157.48 (12) | O3xii—Ca2—O1—O1x | −115.66 (12) |
O3viii—Ca1—O2—P1 | −7.34 (8) | O4xiii—Ca2—O1—O1x | 94.70 (10) |
P1v—Ca1—O2—P1 | 81.40 (9) | Cl1—Ca2—O1—O1x | 0.000 (3) |
P1iv—Ca1—O2—P1 | 171.83 (11) | Cl1x—Ca2—O1—O1x | 180.000 (3) |
O4i—Ca1—O2—Ca2ix | −12.4 (2) | Cl1xiv—Ca2—O1—O1x | 0.000 (3) |
O4ii—Ca1—O2—Ca2ix | 121.89 (10) | O2ix—Ca2—O1—Ca2xvi | −60.7 (10) |
O4iii—Ca1—O2—Ca2ix | 48.25 (10) | O3x—Ca2—O1—Ca2xvi | −136.1 (5) |
O2iv—Ca1—O2—Ca2ix | −77.30 (14) | O3—Ca2—O1—Ca2xvi | 80.3 (4) |
O2v—Ca1—O2—Ca2ix | −156.18 (12) | O1A—Ca2—O1—Ca2xvi | 60.7 (5) |
O3vi—Ca1—O2—Ca2ix | −127.74 (8) | O1x—Ca2—O1—Ca2xvi | 60.7 (5) |
O3vii—Ca1—O2—Ca2ix | −19.17 (8) | O3xi—Ca2—O1—Ca2xvi | 1.1 (5) |
O3viii—Ca1—O2—Ca2ix | 130.98 (11) | O3xii—Ca2—O1—Ca2xvi | −54.9 (4) |
P1v—Ca1—O2—Ca2ix | −140.28 (7) | O4xiii—Ca2—O1—Ca2xvi | 155.4 (4) |
P1iv—Ca1—O2—Ca2ix | −49.85 (8) | Cl1—Ca2—O1—Ca2xvi | 60.7 (5) |
P1—Ca1—O2—Ca2ix | 138.32 (15) | Cl1x—Ca2—O1—Ca2xvi | −119.3 (5) |
O4i—Ca1—O2—Ca1viii | 104.30 (14) | Cl1xiv—Ca2—O1—Ca2xvi | 60.7 (5) |
O4ii—Ca1—O2—Ca1viii | −121.36 (8) | O2ix—Ca2—O1—Ca2xvii | 177.90 (8) |
O4iii—Ca1—O2—Ca1viii | 164.99 (9) | O3x—Ca2—O1—Ca2xvii | 102.5 (5) |
O2iv—Ca1—O2—Ca1viii | 39.44 (9) | O3—Ca2—O1—Ca2xvii | −41.1 (6) |
O2v—Ca1—O2—Ca1viii | −39.44 (9) | O1A—Ca2—O1—Ca2xvii | −60.7 (5) |
O3vi—Ca1—O2—Ca1viii | −11.00 (12) | O1x—Ca2—O1—Ca2xvii | −60.7 (5) |
O3vii—Ca1—O2—Ca1viii | 97.58 (8) | O3xi—Ca2—O1—Ca2xvii | −120.3 (5) |
O3viii—Ca1—O2—Ca1viii | −112.28 (10) | O3xii—Ca2—O1—Ca2xvii | −176.4 (6) |
P1v—Ca1—O2—Ca1viii | −23.54 (8) | O4xiii—Ca2—O1—Ca2xvii | 34.0 (6) |
P1iv—Ca1—O2—Ca1viii | 66.89 (6) | Cl1—Ca2—O1—Ca2xvii | −60.7 (5) |
P1—Ca1—O2—Ca1viii | −104.94 (13) | Cl1x—Ca2—O1—Ca2xvii | 119.3 (5) |
O3viii—P1—O3—Ca2 | 144.72 (14) | Cl1xiv—Ca2—O1—Ca2xvii | −60.7 (5) |
O4—P1—O3—Ca2 | 20.0 (3) | O2ix—Ca2—O1A—Ca2xvi | 0 |
O2—P1—O3—Ca2 | −101.5 (3) | O3x—Ca2—O1A—Ca2xvi | −107.19 (6) |
Ca2xiii—P1—O3—Ca2 | 150.2 (3) | O3—Ca2—O1A—Ca2xvi | 107.19 (6) |
Ca1—P1—O3—Ca2 | −151.7 (2) | O1x—Ca2—O1A—Ca2xvi | 90 |
Ca1viii—P1—O3—Ca2 | −111.3 (3) | O1—Ca2—O1A—Ca2xvi | −90 |
Ca2xi—P1—O3—Ca2 | 66.4 (2) | O3xi—Ca2—O1A—Ca2xvi | 29.41 (5) |
Ca2ix—P1—O3—Ca2 | −67.4 (3) | O3xii—Ca2—O1A—Ca2xvi | −29.41 (5) |
O3viii—P1—O3—Ca2xiii | −5.5 (2) | O4xiii—Ca2—O1A—Ca2xvi | 180 |
O4—P1—O3—Ca2xiii | −130.23 (11) | Cl1—Ca2—O1A—Ca2xvi | 90 |
O2—P1—O3—Ca2xiii | 108.31 (12) | Cl1x—Ca2—O1A—Ca2xvi | −90 |
Ca1—P1—O3—Ca2xiii | 58.12 (10) | Cl1xiv—Ca2—O1A—Ca2xvi | 90 |
Ca1viii—P1—O3—Ca2xiii | 98.47 (8) | O2ix—Ca2—O1A—Ca2xvii | 180 |
Ca2xi—P1—O3—Ca2xiii | −83.79 (8) | O3x—Ca2—O1A—Ca2xvii | 72.81 (6) |
Ca2ix—P1—O3—Ca2xiii | 142.37 (6) | O3—Ca2—O1A—Ca2xvii | −72.81 (6) |
O3viii—P1—O3—Ca1viii | −103.96 (15) | O1x—Ca2—O1A—Ca2xvii | −90 |
O4—P1—O3—Ca1viii | 131.30 (11) | O1—Ca2—O1A—Ca2xvii | 90 |
O2—P1—O3—Ca1viii | 9.84 (12) | O3xi—Ca2—O1A—Ca2xvii | −150.59 (5) |
Ca2xiii—P1—O3—Ca1viii | −98.47 (8) | O3xii—Ca2—O1A—Ca2xvii | 150.59 (5) |
Ca1—P1—O3—Ca1viii | −40.35 (9) | O4xiii—Ca2—O1A—Ca2xvii | 0 |
Ca2xi—P1—O3—Ca1viii | 177.75 (6) | Cl1—Ca2—O1A—Ca2xvii | −90 |
Ca2ix—P1—O3—Ca1viii | 43.90 (9) | Cl1x—Ca2—O1A—Ca2xvii | 90 |
O2ix—Ca2—O3—P1 | 32.8 (3) | Cl1xiv—Ca2—O1A—Ca2xvii | −90 |
O3x—Ca2—O3—P1 | 113.6 (2) |
Symmetry codes: (i) x−y, x, −z+2; (ii) y, −x+y+1, −z+2; (iii) −x+1, −y+1, −z+2; (iv) −x+y, −x+1, z; (v) −y+1, x−y+1, z; (vi) −y+1, x−y+1, −z+3/2; (vii) −x+y, −x+1, −z+3/2; (viii) x, y, −z+3/2; (ix) −x+1, −y+1, −z+1; (x) x, y, −z+1/2; (xi) x−y+1, x, −z+1; (xii) x−y+1, x, z−1/2; (xiii) y, −x+y+1, −z+1; (xiv) −x+2, −y+2, −z+1; (xv) −x+1, −y+1, z−1/2; (xvi) −y+2, x−y+1, z; (xvii) −x+y+1, −x+2, z. |
3(O4P)·0.44(Cl)·0.56(OH)·5(Ca) | Dx = 3.168 Mg m−3 |
Mr = 510.42 | Mo Kα radiation, λ = 0.7107 Å |
Trigonal, P63/m | Cell parameters from 2856 reflections |
Hall symbol: -P 6c | θ = 2.5–30.2° |
a = 9.4894 (4) Å | µ = 3.14 mm−1 |
c = 6.8612 (7) Å | T = 293 K |
V = 535.07 (6) Å3 | Prism, colourless |
Z = 2 | 0.25 × 0.12 × 0.05 mm |
F(000) = 507.2 |
BRUKER APPEX-II CCD diffractometer | 397 independent reflections |
Radiation source: fine-focus sealed tube | 376 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.030 |
ω and phi scans | θmax = 26.3°, θmin = 2.5° |
Absorption correction: multi-scan BRUKER SADABS | h = −11→11 |
Tmin = 0.598, Tmax = 0.748 | k = −11→11 |
5663 measured reflections | l = −8→8 |
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.032 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.076 | H atoms treated by a mixture of independent and constrained refinement |
S = 0.96 | w = 1/[σ2(Fo2) + (0.031P)2 + 3.9033P] where P = (Fo2 + 2Fc2)/3 |
397 reflections | (Δ/σ)max < 0.001 |
44 parameters | Δρmax = 0.89 e Å−3 |
14 restraints | Δρmin = −1.03 e Å−3 |
3(O4P)·0.44(Cl)·0.56(OH)·5(Ca) | Z = 2 |
Mr = 510.42 | Mo Kα radiation |
Trigonal, P63/m | µ = 3.14 mm−1 |
a = 9.4894 (4) Å | T = 293 K |
c = 6.8612 (7) Å | 0.25 × 0.12 × 0.05 mm |
V = 535.07 (6) Å3 |
BRUKER APPEX-II CCD diffractometer | 397 independent reflections |
Absorption correction: multi-scan BRUKER SADABS | 376 reflections with I > 2σ(I) |
Tmin = 0.598, Tmax = 0.748 | Rint = 0.030 |
5663 measured reflections |
R[F2 > 2σ(F2)] = 0.032 | 14 restraints |
wR(F2) = 0.076 | H atoms treated by a mixture of independent and constrained refinement |
S = 0.96 | Δρmax = 0.89 e Å−3 |
397 reflections | Δρmin = −1.03 e Å−3 |
44 parameters |
Geometry. All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell s.u.'s are taken into account individually in the estimation of s.u.'s in distances, angles and torsion angles; correlations between s.u.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > 2σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Ca1 | 0.6667 | 0.3333 | 0.99791 (17) | 0.0128 (3) | |
Ca2 | 0.74370 (13) | 0.75079 (13) | 0.25 | 0.0179 (3) | |
P1 | 0.59950 (13) | 0.62969 (13) | 0.75 | 0.0083 (3) | |
O2 | 0.4121 (4) | 0.5342 (4) | 0.75 | 0.0263 (9) | |
O3 | 0.6500 (4) | 0.7366 (3) | 0.5692 (4) | 0.0332 (8) | |
O4 | 0.6688 (4) | 0.5139 (4) | 0.75 | 0.0132 (7) | |
Cl1 | 1 | 1 | 0.4697 (15) | 0.039 | 0.22 |
O1 | 1 | 1 | 0.136 (3) | 0.035 (2) | 0.15 |
H1 | 1 | 1 | 0 | 0.041* | 0.3 |
O1A | 1 | 1 | 0.25 | 0.0356 (17) | 0.26 |
H1A | 1 | 1 | 0.107 (3) | 0.043* | 0.13 |
U11 | U22 | U33 | U12 | U13 | U23 | |
Ca1 | 0.0151 (4) | 0.0151 (4) | 0.0081 (5) | 0.00756 (19) | 0 | 0 |
Ca2 | 0.0287 (6) | 0.0233 (6) | 0.0101 (5) | 0.0191 (5) | 0 | 0 |
P1 | 0.0103 (6) | 0.0097 (5) | 0.0071 (6) | 0.0066 (4) | 0 | 0 |
O2 | 0.0127 (17) | 0.0185 (18) | 0.050 (3) | 0.0100 (15) | 0 | 0 |
O3 | 0.062 (2) | 0.0315 (15) | 0.0237 (14) | 0.0369 (15) | 0.0262 (15) | 0.0174 (13) |
O4 | 0.0166 (16) | 0.0136 (16) | 0.0135 (16) | 0.0107 (14) | 0 | 0 |
Cl1 | 0.036 | 0.036 | 0.044 | 0.018 | 0 | 0 |
O1 | 0.029 (3) | 0.029 (3) | 0.045 (4) | 0.0147 (14) | 0 | 0 |
O1A | 0.0314 (19) | 0.0314 (19) | 0.044 (3) | 0.0157 (10) | 0 | 0 |
Ca1—O4i | 2.407 (2) | P1—O4 | 1.537 (3) |
Ca1—O4ii | 2.407 (2) | P1—O2 | 1.540 (4) |
Ca1—O4 | 2.407 (2) | P1—Ca2xiii | 3.1217 (15) |
Ca1—O2iii | 2.464 (3) | P1—Ca1xvi | 3.2219 (11) |
Ca1—O2iv | 2.464 (3) | P1—Ca1v | 3.2219 (11) |
Ca1—O2v | 2.464 (3) | P1—Ca2xii | 3.3270 (15) |
Ca1—O3vi | 2.777 (3) | P1—Ca2x | 3.4473 (15) |
Ca1—O3vii | 2.777 (4) | O2—Ca2x | 2.346 (4) |
Ca1—O3viii | 2.777 (4) | O2—Ca1xvi | 2.464 (3) |
Ca1—P1iii | 3.2219 (11) | O2—Ca1v | 2.464 (3) |
Ca1—P1iv | 3.2219 (11) | O3—Ca2xiii | 2.566 (3) |
Ca1—P1v | 3.2219 (11) | O3—Ca1xvi | 2.777 (3) |
Ca2—O3ix | 2.342 (3) | O4—Ca1xv | 2.407 (2) |
Ca2—O3 | 2.342 (3) | O4—Ca2xii | 2.740 (4) |
Ca2—O2x | 2.346 (4) | Cl1—Cl1xiv | 0.42 (2) |
Ca2—O1A | 2.3992 (11) | Cl1—Ca2xvii | 2.833 (5) |
Ca2—O1ix | 2.524 (6) | Cl1—Ca2xviii | 2.833 (5) |
Ca2—O1 | 2.524 (6) | Cl1—Ca2xiv | 3.075 (6) |
Ca2—O3xi | 2.566 (3) | Cl1—Ca2xiii | 3.075 (6) |
Ca2—O3xii | 2.566 (3) | Cl1—Ca2xii | 3.075 (6) |
Ca2—O4xiii | 2.740 (4) | O1—O1ix | 1.57 (4) |
Ca2—Cl1 | 2.833 (6) | O1—O1xix | 1.87 (4) |
Ca2—Cl1ix | 2.833 (6) | O1—Ca2xvii | 2.524 (6) |
Ca2—Cl1xiv | 3.075 (6) | O1—Ca2xviii | 2.524 (6) |
P1—O3xv | 1.520 (3) | O1A—Ca2xvii | 2.3992 (11) |
P1—O3 | 1.520 (3) | O1A—Ca2xviii | 2.3992 (11) |
O4i—Ca1—O4ii | 75.58 (9) | O4xiii—Ca2—Cl1 | 102.63 (7) |
O4i—Ca1—O4 | 75.58 (9) | O3ix—Ca2—Cl1ix | 72.15 (19) |
O4ii—Ca1—O4 | 75.58 (9) | O3—Ca2—Cl1ix | 133.49 (18) |
O4i—Ca1—O2iii | 153.44 (11) | O2x—Ca2—Cl1ix | 138.20 (14) |
O4ii—Ca1—O2iii | 91.70 (8) | O1A—Ca2—Cl1ix | 32.14 (17) |
O4—Ca1—O2iii | 124.34 (11) | O1ix—Ca2—Cl1ix | 50.2 (5) |
O4i—Ca1—O2iv | 91.70 (8) | O1—Ca2—Cl1ix | 14.1 (4) |
O4ii—Ca1—O2iv | 124.34 (10) | O3xi—Ca2—Cl1ix | 67.50 (10) |
O4—Ca1—O2iv | 153.44 (11) | O3xii—Ca2—Cl1ix | 97.56 (12) |
O2iii—Ca1—O2iv | 76.15 (9) | O4xiii—Ca2—Cl1ix | 102.63 (7) |
O4i—Ca1—O2v | 124.34 (10) | Cl1—Ca2—Cl1ix | 64.3 (3) |
O4ii—Ca1—O2v | 153.44 (11) | O3ix—Ca2—Cl1xiv | 139.52 (16) |
O4—Ca1—O2v | 91.70 (8) | O3—Ca2—Cl1xiv | 65.86 (17) |
O2iii—Ca1—O2v | 76.15 (9) | O2x—Ca2—Cl1xiv | 133.39 (12) |
O2iv—Ca1—O2v | 76.15 (9) | O1A—Ca2—Cl1xiv | 38.72 (15) |
O4i—Ca1—O3vi | 85.28 (10) | O1ix—Ca2—Cl1xiv | 20.7 (5) |
O4ii—Ca1—O3vi | 69.63 (9) | O1—Ca2—Cl1xiv | 56.8 (4) |
O4—Ca1—O3vi | 143.51 (9) | O3xi—Ca2—Cl1xiv | 100.76 (11) |
O2iii—Ca1—O3vi | 68.35 (11) | O3xii—Ca2—Cl1xiv | 65.29 (8) |
O2iv—Ca1—O3vi | 55.27 (10) | O4xiii—Ca2—Cl1xiv | 101.62 (6) |
O2v—Ca1—O3vi | 124.58 (9) | Cl1—Ca2—Cl1xiv | 6.6 (3) |
O4i—Ca1—O3vii | 143.51 (9) | Cl1ix—Ca2—Cl1xiv | 70.86 (4) |
O4ii—Ca1—O3vii | 85.28 (10) | O3xv—P1—O3 | 109.3 (2) |
O4—Ca1—O3vii | 69.63 (9) | O3xv—P1—O4 | 111.87 (12) |
O2iii—Ca1—O3vii | 55.27 (10) | O3—P1—O4 | 111.87 (12) |
O2iv—Ca1—O3vii | 124.58 (9) | O3xv—P1—O2 | 106.15 (16) |
O2v—Ca1—O3vii | 68.35 (11) | O3—P1—O2 | 106.15 (16) |
O3vi—Ca1—O3vii | 116.96 (4) | O4—P1—O2 | 111.1 (2) |
O4i—Ca1—O3viii | 69.63 (9) | O3xv—P1—Ca2xiii | 54.81 (12) |
O4ii—Ca1—O3viii | 143.51 (9) | O3—P1—Ca2xiii | 54.81 (12) |
O4—Ca1—O3viii | 85.28 (10) | O4—P1—Ca2xiii | 134.79 (14) |
O2iii—Ca1—O3viii | 124.58 (9) | O2—P1—Ca2xiii | 114.09 (14) |
O2iv—Ca1—O3viii | 68.35 (11) | O3xv—P1—Ca1xvi | 111.58 (12) |
O2v—Ca1—O3viii | 55.27 (10) | O3—P1—Ca1xvi | 59.45 (14) |
O3vi—Ca1—O3viii | 116.96 (4) | O4—P1—Ca1xvi | 135.79 (9) |
O3vii—Ca1—O3viii | 116.96 (4) | O2—P1—Ca1xvi | 47.67 (10) |
O4i—Ca1—P1iii | 166.72 (7) | Ca2xiii—P1—Ca1xvi | 79.10 (3) |
O4ii—Ca1—P1iii | 91.71 (7) | O3xv—P1—Ca1v | 59.45 (14) |
O4—Ca1—P1iii | 97.75 (7) | O3—P1—Ca1v | 111.58 (12) |
O2iii—Ca1—P1iii | 27.52 (8) | O4—P1—Ca1v | 135.79 (9) |
O2iv—Ca1—P1iii | 98.81 (7) | O2—P1—Ca1v | 47.67 (10) |
O2v—Ca1—P1iii | 66.60 (8) | Ca2xiii—P1—Ca1v | 79.10 (3) |
O3vi—Ca1—P1iii | 94.03 (6) | Ca1xvi—P1—Ca1v | 64.94 (4) |
O3vii—Ca1—P1iii | 28.13 (6) | O3xv—P1—Ca2xii | 81.68 (14) |
O3viii—Ca1—P1iii | 121.87 (6) | O3—P1—Ca2xii | 81.68 (14) |
O4i—Ca1—P1iv | 91.71 (7) | O4—P1—Ca2xii | 54.61 (13) |
O4ii—Ca1—P1iv | 97.75 (7) | O2—P1—Ca2xii | 165.74 (15) |
O4—Ca1—P1iv | 166.72 (7) | Ca2xiii—P1—Ca2xii | 80.17 (5) |
O2iii—Ca1—P1iv | 66.60 (8) | Ca1xvi—P1—Ca2xii | 141.07 (3) |
O2iv—Ca1—P1iv | 27.52 (8) | Ca1v—P1—Ca2xii | 141.07 (3) |
O2v—Ca1—P1iv | 98.81 (7) | O3xv—P1—Ca2x | 121.08 (14) |
O3vi—Ca1—P1iv | 28.13 (6) | O3—P1—Ca2x | 121.08 (14) |
O3vii—Ca1—P1iv | 121.87 (6) | O4—P1—Ca2x | 76.64 (13) |
O3viii—Ca1—P1iv | 94.03 (6) | Ca2xiii—P1—Ca2x | 148.57 (4) |
P1iii—Ca1—P1iv | 93.88 (3) | Ca1xvi—P1—Ca2x | 74.49 (3) |
O4i—Ca1—P1v | 97.75 (7) | Ca1v—P1—Ca2x | 74.49 (3) |
O4ii—Ca1—P1v | 166.72 (7) | Ca2xii—P1—Ca2x | 131.26 (5) |
O4—Ca1—P1v | 91.71 (7) | P1—O2—Ca2x | 123.7 (2) |
O2iii—Ca1—P1v | 98.81 (7) | P1—O2—Ca1xvi | 104.81 (14) |
O2iv—Ca1—P1v | 66.60 (8) | Ca2x—O2—Ca1xvi | 114.27 (11) |
O2v—Ca1—P1v | 27.52 (8) | P1—O2—Ca1v | 104.81 (14) |
O3vi—Ca1—P1v | 121.87 (6) | Ca2x—O2—Ca1v | 114.27 (11) |
O3vii—Ca1—P1v | 94.03 (6) | Ca1xvi—O2—Ca1v | 89.19 (12) |
O3viii—Ca1—P1v | 28.13 (6) | P1—O3—Ca2 | 141.72 (15) |
P1iii—Ca1—P1v | 93.88 (3) | P1—O3—Ca2xiii | 96.24 (15) |
P1iv—Ca1—P1v | 93.88 (3) | Ca2—O3—Ca2xiii | 116.97 (12) |
O3ix—Ca2—O3 | 138.47 (18) | P1—O3—Ca1xvi | 92.42 (15) |
O3ix—Ca2—O2x | 86.07 (8) | Ca2—O3—Ca1xvi | 100.57 (12) |
O3—Ca2—O2x | 86.07 (8) | Ca2xiii—O3—Ca1xvi | 98.16 (9) |
O3ix—Ca2—O1A | 103.02 (9) | P1—O4—Ca1xv | 130.88 (9) |
O3—Ca2—O1A | 103.02 (9) | P1—O4—Ca1 | 130.88 (9) |
O2x—Ca2—O1A | 151.69 (10) | Ca1xv—O4—Ca1 | 89.92 (11) |
O3ix—Ca2—O1ix | 120.3 (4) | P1—O4—Ca2xii | 98.17 (15) |
O3—Ca2—O1ix | 85.7 (4) | Ca1xv—O4—Ca2xii | 99.97 (10) |
O2x—Ca2—O1ix | 146.8 (2) | Ca1—O4—Ca2xii | 99.97 (10) |
O1A—Ca2—O1ix | 18.1 (4) | Cl1xiv—Cl1—Ca2 | 122.14 (18) |
O3ix—Ca2—O1 | 85.7 (4) | Cl1xiv—Cl1—Ca2xvii | 122.14 (17) |
O3—Ca2—O1 | 120.3 (4) | Ca2—Cl1—Ca2xvii | 94.3 (2) |
O2x—Ca2—O1 | 146.8 (2) | Cl1xiv—Cl1—Ca2xviii | 122.14 (17) |
O1A—Ca2—O1 | 18.1 (4) | Ca2—Cl1—Ca2xviii | 94.3 (2) |
O1ix—Ca2—O1 | 36.1 (8) | Ca2xvii—Cl1—Ca2xviii | 94.3 (2) |
O3ix—Ca2—O3xi | 79.50 (6) | Cl1xiv—Cl1—Ca2xiv | 51.28 (14) |
O3—Ca2—O3xi | 136.18 (11) | Ca2—Cl1—Ca2xiv | 173.4 (3) |
O2x—Ca2—O3xi | 73.82 (11) | Ca2xvii—Cl1—Ca2xiv | 90.14 (3) |
O1A—Ca2—O3xi | 81.48 (8) | Ca2xviii—Cl1—Ca2xiv | 90.14 (3) |
O1ix—Ca2—O3xi | 90.5 (2) | Cl1xiv—Cl1—Ca2xiii | 51.28 (16) |
O1—Ca2—O3xi | 73.10 (19) | Ca2—Cl1—Ca2xiii | 90.14 (3) |
O3ix—Ca2—O3xii | 136.18 (11) | Ca2xvii—Cl1—Ca2xiii | 173.4 (3) |
O3—Ca2—O3xii | 79.50 (6) | Ca2xviii—Cl1—Ca2xiii | 90.14 (3) |
O2x—Ca2—O3xii | 73.82 (11) | Ca2xiv—Cl1—Ca2xiii | 85.0 (2) |
O1A—Ca2—O3xii | 81.48 (8) | Cl1xiv—Cl1—Ca2xii | 51.28 (15) |
O1ix—Ca2—O3xii | 73.10 (19) | Ca2—Cl1—Ca2xii | 90.14 (3) |
O1—Ca2—O3xii | 90.5 (2) | Ca2xvii—Cl1—Ca2xii | 90.14 (3) |
O3xi—Ca2—O3xii | 57.81 (12) | Ca2xviii—Cl1—Ca2xii | 173.4 (3) |
O3ix—Ca2—O4xiii | 71.18 (8) | Ca2xiv—Cl1—Ca2xii | 85.0 (2) |
O3—Ca2—O4xiii | 71.18 (8) | Ca2xiii—Cl1—Ca2xii | 85.0 (2) |
O2x—Ca2—O4xiii | 103.35 (11) | O1ix—O1—O1xix | 180.000 (12) |
O1A—Ca2—O4xiii | 104.96 (7) | O1ix—O1—Ca2xvii | 71.9 (4) |
O1ix—Ca2—O4xiii | 104.21 (8) | O1xix—O1—Ca2xvii | 108.1 (4) |
O1—Ca2—O4xiii | 104.21 (8) | O1ix—O1—Ca2 | 71.9 (4) |
O3xi—Ca2—O4xiii | 150.67 (6) | O1xix—O1—Ca2 | 108.1 (4) |
O3xii—Ca2—O4xiii | 150.67 (6) | Ca2xvii—O1—Ca2 | 110.8 (4) |
O3ix—Ca2—Cl1 | 133.49 (18) | O1ix—O1—Ca2xviii | 71.9 (4) |
O3—Ca2—Cl1 | 72.15 (19) | O1xix—O1—Ca2xviii | 108.1 (4) |
O2x—Ca2—Cl1 | 138.20 (14) | Ca2xvii—O1—Ca2xviii | 110.8 (4) |
O1A—Ca2—Cl1 | 32.14 (17) | Ca2—O1—Ca2xviii | 110.8 (4) |
O1ix—Ca2—Cl1 | 14.1 (4) | Ca2—O1A—Ca2xvii | 120 |
O1—Ca2—Cl1 | 50.2 (5) | Ca2—O1A—Ca2xviii | 120 |
O3xi—Ca2—Cl1 | 97.56 (12) | Ca2xvii—O1A—Ca2xviii | 120 |
O3xii—Ca2—Cl1 | 67.50 (10) | ||
O3xv—P1—O2—Ca2x | −121.85 (12) | O3vi—Ca1—O4—Ca2xii | −78.73 (16) |
O3—P1—O2—Ca2x | 121.85 (12) | O3vii—Ca1—O4—Ca2xii | 29.42 (8) |
O4—P1—O2—Ca2x | 0 | O3viii—Ca1—O4—Ca2xii | 150.48 (8) |
Ca2xiii—P1—O2—Ca2x | 180 | P1iii—Ca1—O4—Ca2xii | 28.92 (7) |
Ca1xvi—P1—O2—Ca2x | 133.43 (9) | P1iv—Ca1—O4—Ca2xii | −122.0 (3) |
Ca1v—P1—O2—Ca2x | −133.43 (9) | P1v—Ca1—O4—Ca2xii | 123.08 (6) |
Ca2xii—P1—O2—Ca2x | 0 | O3ix—Ca2—Cl1—Cl1xiv | 157.83 (13) |
O3xv—P1—O2—Ca1xvi | 104.72 (13) | O3—Ca2—Cl1—Cl1xiv | 16.72 (8) |
O3—P1—O2—Ca1xvi | −11.58 (17) | O2x—Ca2—Cl1—Cl1xiv | −45.36 (18) |
O4—P1—O2—Ca1xvi | −133.43 (9) | O1A—Ca2—Cl1—Cl1xiv | 180.000 (2) |
Ca2xiii—P1—O2—Ca1xvi | 46.57 (9) | O1ix—Ca2—Cl1—Cl1xiv | 180.000 (2) |
Ca1v—P1—O2—Ca1xvi | 93.14 (18) | O1—Ca2—Cl1—Cl1xiv | 180.000 (3) |
Ca2xii—P1—O2—Ca1xvi | −133.43 (9) | O3xi—Ca2—Cl1—Cl1xiv | −119.50 (7) |
Ca2x—P1—O2—Ca1xvi | −133.43 (9) | O3xii—Ca2—Cl1—Cl1xiv | −69.04 (10) |
O3xv—P1—O2—Ca1v | 11.58 (17) | O4xiii—Ca2—Cl1—Cl1xiv | 81.91 (5) |
O3—P1—O2—Ca1v | −104.72 (13) | Cl1ix—Ca2—Cl1—Cl1xiv | 180.000 (3) |
O4—P1—O2—Ca1v | 133.43 (9) | O3ix—Ca2—Cl1—Ca2xvii | −69.51 (13) |
Ca2xiii—P1—O2—Ca1v | −46.57 (9) | O3—Ca2—Cl1—Ca2xvii | 149.37 (17) |
Ca1xvi—P1—O2—Ca1v | −93.14 (18) | O2x—Ca2—Cl1—Ca2xvii | 87.3 (3) |
Ca2xii—P1—O2—Ca1v | 133.43 (9) | O1A—Ca2—Cl1—Ca2xvii | −47.34 (14) |
Ca2x—P1—O2—Ca1v | 133.43 (9) | O1ix—Ca2—Cl1—Ca2xvii | −47.34 (14) |
O3xv—P1—O3—Ca2 | 145.32 (19) | O1—Ca2—Cl1—Ca2xvii | −47.34 (14) |
O4—P1—O3—Ca2 | 20.8 (4) | O3xi—Ca2—Cl1—Ca2xvii | 13.16 (17) |
O2—P1—O3—Ca2 | −100.6 (3) | O3xii—Ca2—Cl1—Ca2xvii | 63.61 (10) |
Ca2xiii—P1—O3—Ca2 | 151.0 (4) | O4xiii—Ca2—Cl1—Ca2xvii | −145.43 (11) |
Ca1xvi—P1—O3—Ca2 | −110.5 (4) | Cl1ix—Ca2—Cl1—Ca2xvii | −47.34 (14) |
Ca1v—P1—O3—Ca2 | −150.8 (3) | Cl1xiv—Ca2—Cl1—Ca2xvii | 132.66 (14) |
Ca2xii—P1—O3—Ca2 | 67.2 (3) | O3ix—Ca2—Cl1—Ca2xviii | 25.2 (2) |
Ca2x—P1—O3—Ca2 | −66.4 (4) | O3—Ca2—Cl1—Ca2xviii | −115.94 (14) |
O3xv—P1—O3—Ca2xiii | −5.7 (3) | O2x—Ca2—Cl1—Ca2xviii | −178.01 (12) |
O4—P1—O3—Ca2xiii | −130.22 (14) | O1A—Ca2—Cl1—Ca2xviii | 47.34 (14) |
O2—P1—O3—Ca2xiii | 108.40 (16) | O1ix—Ca2—Cl1—Ca2xviii | 47.34 (14) |
Ca1xvi—P1—O3—Ca2xiii | 98.49 (10) | O1—Ca2—Cl1—Ca2xviii | 47.34 (14) |
Ca1v—P1—O3—Ca2xiii | 58.15 (14) | O3xi—Ca2—Cl1—Ca2xviii | 107.85 (13) |
Ca2xii—P1—O3—Ca2xiii | −83.81 (10) | O3xii—Ca2—Cl1—Ca2xviii | 158.3 (2) |
Ca2x—P1—O3—Ca2xiii | 142.56 (8) | O4xiii—Ca2—Cl1—Ca2xviii | −50.75 (18) |
O3xv—P1—O3—Ca1xvi | −104.2 (2) | Cl1ix—Ca2—Cl1—Ca2xviii | 47.34 (14) |
O4—P1—O3—Ca1xvi | 131.29 (14) | Cl1xiv—Ca2—Cl1—Ca2xviii | −132.66 (14) |
O2—P1—O3—Ca1xvi | 9.92 (16) | O3ix—Ca2—Cl1—Ca2xiii | 115.3 (2) |
Ca2xiii—P1—O3—Ca1xvi | −98.49 (10) | O3—Ca2—Cl1—Ca2xiii | −25.79 (12) |
Ca1v—P1—O3—Ca1xvi | −40.33 (12) | O2x—Ca2—Cl1—Ca2xiii | −87.87 (12) |
Ca2xii—P1—O3—Ca1xvi | 177.71 (8) | O1A—Ca2—Cl1—Ca2xiii | 137.49 (11) |
Ca2x—P1—O3—Ca1xvi | 44.08 (12) | O1ix—Ca2—Cl1—Ca2xiii | 137.49 (11) |
O3ix—Ca2—O3—P1 | 111.9 (3) | O1—Ca2—Cl1—Ca2xiii | 137.49 (11) |
O2x—Ca2—O3—P1 | 32.3 (4) | O3xi—Ca2—Cl1—Ca2xiii | −162.01 (11) |
O1A—Ca2—O3—P1 | −120.5 (3) | O3xii—Ca2—Cl1—Ca2xiii | −111.55 (19) |
O1ix—Ca2—O3—P1 | −115.5 (4) | O4xiii—Ca2—Cl1—Ca2xiii | 39.40 (15) |
O1—Ca2—O3—P1 | −126.3 (4) | Cl1ix—Ca2—Cl1—Ca2xiii | 137.49 (11) |
O3xi—Ca2—O3—P1 | −29.3 (5) | Cl1xiv—Ca2—Cl1—Ca2xiii | −42.51 (11) |
O3xii—Ca2—O3—P1 | −41.9 (4) | O3ix—Ca2—Cl1—Ca2xii | −159.66 (12) |
O4xiii—Ca2—O3—P1 | 137.9 (4) | O3—Ca2—Cl1—Ca2xii | 59.23 (14) |
Cl1—Ca2—O3—P1 | −111.5 (4) | O2x—Ca2—Cl1—Ca2xii | −2.8 (3) |
Cl1ix—Ca2—O3—P1 | −132.4 (3) | O1A—Ca2—Cl1—Ca2xii | −137.49 (11) |
Cl1xiv—Ca2—O3—P1 | −109.4 (4) | O1ix—Ca2—Cl1—Ca2xii | −137.49 (11) |
O3ix—Ca2—O3—Ca2xiii | −100.8 (2) | O1—Ca2—Cl1—Ca2xii | −137.49 (11) |
O2x—Ca2—O3—Ca2xiii | 179.63 (15) | O3xi—Ca2—Cl1—Ca2xii | −76.99 (14) |
O1A—Ca2—O3—Ca2xiii | 26.77 (15) | O3xii—Ca2—Cl1—Ca2xii | −26.54 (8) |
O1ix—Ca2—O3—Ca2xiii | 31.78 (17) | O4xiii—Ca2—Cl1—Ca2xii | 124.42 (8) |
O1—Ca2—O3—Ca2xiii | 21.0 (2) | Cl1ix—Ca2—Cl1—Ca2xii | −137.49 (11) |
O3xi—Ca2—O3—Ca2xiii | 117.99 (9) | Cl1xiv—Ca2—Cl1—Ca2xii | 42.51 (11) |
O3xii—Ca2—O3—Ca2xiii | 105.37 (8) | O3ix—Ca2—O1—O1ix | 164.06 (7) |
O4xiii—Ca2—O3—Ca2xiii | −74.84 (14) | O3—Ca2—O1—O1ix | 18.48 (12) |
Cl1—Ca2—O3—Ca2xiii | 35.80 (13) | O2x—Ca2—O1—O1ix | −119.9 (6) |
Cl1ix—Ca2—O3—Ca2xiii | 14.9 (2) | O1A—Ca2—O1—O1ix | 0.000 (5) |
Cl1xiv—Ca2—O3—Ca2xiii | 37.87 (12) | O3xi—Ca2—O1—O1ix | −115.61 (13) |
O3ix—Ca2—O3—Ca1xvi | 4.1 (3) | O3xii—Ca2—O1—O1ix | −59.64 (6) |
O2x—Ca2—O3—Ca1xvi | −75.48 (10) | O4xiii—Ca2—O1—O1ix | 94.74 (11) |
O1A—Ca2—O3—Ca1xvi | 131.66 (7) | Cl1—Ca2—O1—O1ix | 0 |
O1ix—Ca2—O3—Ca1xvi | 136.67 (13) | Cl1ix—Ca2—O1—O1ix | 180.000 (5) |
O1—Ca2—O3—Ca1xvi | 125.87 (17) | Cl1xiv—Ca2—O1—O1ix | 0 |
O3xi—Ca2—O3—Ca1xvi | −137.12 (18) | O3ix—Ca2—O1—O1xix | −15.94 (7) |
O3xii—Ca2—O3—Ca1xvi | −149.74 (9) | O3—Ca2—O1—O1xix | −161.52 (12) |
O4xiii—Ca2—O3—Ca1xvi | 30.06 (8) | O2x—Ca2—O1—O1xix | 60.1 (6) |
Cl1—Ca2—O3—Ca1xvi | 140.69 (10) | O1A—Ca2—O1—O1xix | 180.000 (5) |
Cl1ix—Ca2—O3—Ca1xvi | 119.77 (13) | O1ix—Ca2—O1—O1xix | 180.000 (3) |
Cl1xiv—Ca2—O3—Ca1xvi | 142.76 (10) | O3xi—Ca2—O1—O1xix | 64.39 (13) |
O3xv—P1—O4—Ca1xv | −172.4 (2) | O3xii—Ca2—O1—O1xix | 120.36 (6) |
O3—P1—O4—Ca1xv | −49.3 (3) | O4xiii—Ca2—O1—O1xix | −85.26 (10) |
O2—P1—O4—Ca1xv | 69.2 (2) | Cl1—Ca2—O1—O1xix | 180.000 (3) |
Ca2xiii—P1—O4—Ca1xv | −110.8 (2) | Cl1ix—Ca2—O1—O1xix | 0.000 (5) |
Ca1xvi—P1—O4—Ca1xv | 18.8 (3) | Cl1xiv—Ca2—O1—O1xix | 180.000 (2) |
Ca1v—P1—O4—Ca1xv | 119.51 (10) | O3ix—Ca2—O1—Ca2xvii | −134.2 (5) |
Ca2xii—P1—O4—Ca1xv | −110.8 (2) | O3—Ca2—O1—Ca2xvii | 80.2 (5) |
Ca2x—P1—O4—Ca1xv | 69.2 (2) | O2x—Ca2—O1—Ca2xvii | −58.2 (11) |
O3xv—P1—O4—Ca1 | 49.3 (3) | O1A—Ca2—O1—Ca2xvii | 61.8 (5) |
O3—P1—O4—Ca1 | 172.4 (2) | O1ix—Ca2—O1—Ca2xvii | 61.8 (5) |
O2—P1—O4—Ca1 | −69.2 (2) | O3xi—Ca2—O1—Ca2xvii | −53.8 (4) |
Ca2xiii—P1—O4—Ca1 | 110.8 (2) | O3xii—Ca2—O1—Ca2xvii | 2.1 (5) |
Ca1xvi—P1—O4—Ca1 | −119.51 (10) | O4xiii—Ca2—O1—Ca2xvii | 156.5 (4) |
Ca1v—P1—O4—Ca1 | −18.8 (3) | Cl1—Ca2—O1—Ca2xvii | 61.8 (5) |
Ca2xii—P1—O4—Ca1 | 110.8 (2) | Cl1ix—Ca2—O1—Ca2xvii | −118.2 (5) |
Ca2x—P1—O4—Ca1 | −69.2 (2) | Cl1xiv—Ca2—O1—Ca2xvii | 61.8 (5) |
O3xv—P1—O4—Ca2xii | −61.54 (16) | O3ix—Ca2—O1—Ca2xviii | 102.3 (5) |
O3—P1—O4—Ca2xii | 61.54 (16) | O3—Ca2—O1—Ca2xviii | −43.3 (6) |
O2—P1—O4—Ca2xii | 180 | O2x—Ca2—O1—Ca2xviii | 178.31 (10) |
Ca2xiii—P1—O4—Ca2xii | 0 | O1A—Ca2—O1—Ca2xviii | −61.8 (5) |
Ca1xvi—P1—O4—Ca2xii | 129.66 (12) | O1ix—Ca2—O1—Ca2xviii | −61.8 (5) |
Ca1v—P1—O4—Ca2xii | −129.66 (11) | O3xi—Ca2—O1—Ca2xviii | −177.4 (6) |
Ca2x—P1—O4—Ca2xii | 180 | O3xii—Ca2—O1—Ca2xviii | −121.4 (5) |
O4i—Ca1—O4—P1 | 110.6 (3) | O4xiii—Ca2—O1—Ca2xviii | 33.0 (6) |
O4ii—Ca1—O4—P1 | −170.9 (3) | Cl1—Ca2—O1—Ca2xviii | −61.8 (5) |
O2iii—Ca1—O4—P1 | −88.9 (3) | Cl1ix—Ca2—O1—Ca2xviii | 118.2 (5) |
O2iv—Ca1—O4—P1 | 47.0 (4) | Cl1xiv—Ca2—O1—Ca2xviii | −61.8 (5) |
O2v—Ca1—O4—P1 | −14.5 (2) | O3ix—Ca2—O1A—Ca2xvii | −106.32 (8) |
O3vi—Ca1—O4—P1 | 171.21 (16) | O3—Ca2—O1A—Ca2xvii | 106.32 (8) |
O3vii—Ca1—O4—P1 | −80.6 (2) | O2x—Ca2—O1A—Ca2xvii | 0 |
O3viii—Ca1—O4—P1 | 40.4 (2) | O1ix—Ca2—O1A—Ca2xvii | 90 |
P1iii—Ca1—O4—P1 | −81.1 (2) | O1—Ca2—O1A—Ca2xvii | −90 |
P1iv—Ca1—O4—P1 | 127.9 (2) | O3xi—Ca2—O1A—Ca2xvii | −29.26 (6) |
P1v—Ca1—O4—P1 | 13.0 (2) | O3xii—Ca2—O1A—Ca2xvii | 29.26 (6) |
O4i—Ca1—O4—Ca1xv | −39.25 (13) | O4xiii—Ca2—O1A—Ca2xvii | 180 |
O4ii—Ca1—O4—Ca1xv | 39.25 (13) | Cl1—Ca2—O1A—Ca2xvii | 90 |
O2iii—Ca1—O4—Ca1xv | 121.29 (11) | Cl1ix—Ca2—O1A—Ca2xvii | −90 |
O2iv—Ca1—O4—Ca1xv | −102.79 (19) | Cl1xiv—Ca2—O1A—Ca2xvii | 90 |
O2v—Ca1—O4—Ca1xv | −164.36 (11) | O3ix—Ca2—O1A—Ca2xviii | 73.68 (8) |
O3vi—Ca1—O4—Ca1xv | 21.4 (2) | O3—Ca2—O1A—Ca2xviii | −73.68 (8) |
O3vii—Ca1—O4—Ca1xv | 129.52 (12) | O2x—Ca2—O1A—Ca2xviii | 180 |
O3viii—Ca1—O4—Ca1xv | −109.41 (10) | O1ix—Ca2—O1A—Ca2xviii | −90 |
P1iii—Ca1—O4—Ca1xv | 129.03 (8) | O1—Ca2—O1A—Ca2xviii | 90 |
P1iv—Ca1—O4—Ca1xv | −21.9 (4) | O3xi—Ca2—O1A—Ca2xviii | 150.74 (6) |
P1v—Ca1—O4—Ca1xv | −136.82 (8) | O3xii—Ca2—O1A—Ca2xviii | −150.74 (6) |
O4i—Ca1—O4—Ca2xii | −139.36 (10) | O4xiii—Ca2—O1A—Ca2xviii | 0 |
O4ii—Ca1—O4—Ca2xii | −60.85 (12) | Cl1—Ca2—O1A—Ca2xviii | −90 |
O2iii—Ca1—O4—Ca2xii | 21.19 (13) | Cl1ix—Ca2—O1A—Ca2xviii | 90 |
O2iv—Ca1—O4—Ca2xii | 157.10 (17) | Cl1xiv—Ca2—O1A—Ca2xviii | −90 |
O2v—Ca1—O4—Ca2xii | 95.54 (10) |
Symmetry codes: (i) −y+1, x−y, z; (ii) −x+y+1, −x+1, z; (iii) x−y+1, x, −z+2; (iv) y, −x+y, −z+2; (v) −x+1, −y+1, −z+2; (vi) y, −x+y, z+1/2; (vii) x−y+1, x, z+1/2; (viii) −x+1, −y+1, z+1/2; (ix) x, y, −z+1/2; (x) −x+1, −y+1, −z+1; (xi) x−y+1, x, z−1/2; (xii) x−y+1, x, −z+1; (xiii) y, −x+y+1, −z+1; (xiv) −x+2, −y+2, −z+1; (xv) x, y, −z+3/2; (xvi) −x+1, −y+1, z−1/2; (xvii) −y+2, x−y+1, z; (xviii) −x+y+1, −x+2, z; (xix) −x+2, −y+2, −z. |
3(O4P)·0.29(Cl)·0.71(OH)·5(Ca) | Dx = 3.192 Mg m−3 |
Mr = 507.86 | Mo Kα radiation, λ = 0.7107 Å |
Trigonal, P63/m | Cell parameters from 2894 reflections |
Hall symbol: -P 6c | θ = 3.9–27.4° |
a = 9.431 (5) Å | µ = 3.14 mm−1 |
c = 6.860 (5) Å | T = 100 K |
V = 528.4 (6) Å3 | Prism, colourless |
Z = 2 | 0.11 × 0.08 × 0.04 mm |
F(000) = 504.8 |
BRUKER APPEX-II CCD diffractometer | 588 independent reflections |
Radiation source: fine-focus sealed tube | 542 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.019 |
ω and phi scans | θmax = 30.6°, θmin = 2.5° |
Absorption correction: multi-scan BRUKER SADABS | h = 13→13 |
Tmin = 0.672, Tmax = 1 | k = −13→13 |
10188 measured reflections | l = −9→9 |
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.037 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.085 | H atoms treated by a mixture of independent and constrained refinement |
S = 1.22 | w = 1/[σ2(Fo2) + (0.0235P)2 + 2.7715P] where P = (Fo2 + 2Fc2)/3 |
588 reflections | (Δ/σ)max = 0.001 |
48 parameters | Δρmax = 1.67 e Å−3 |
15 restraints | Δρmin = −1.18 e Å−3 |
3(O4P)·0.29(Cl)·0.71(OH)·5(Ca) | Z = 2 |
Mr = 507.86 | Mo Kα radiation |
Trigonal, P63/m | µ = 3.14 mm−1 |
a = 9.431 (5) Å | T = 100 K |
c = 6.860 (5) Å | 0.11 × 0.08 × 0.04 mm |
V = 528.4 (6) Å3 |
BRUKER APPEX-II CCD diffractometer | 588 independent reflections |
Absorption correction: multi-scan BRUKER SADABS | 542 reflections with I > 2σ(I) |
Tmin = 0.672, Tmax = 1 | Rint = 0.019 |
10188 measured reflections |
R[F2 > 2σ(F2)] = 0.037 | 15 restraints |
wR(F2) = 0.085 | H atoms treated by a mixture of independent and constrained refinement |
S = 1.22 | Δρmax = 1.67 e Å−3 |
588 reflections | Δρmin = −1.18 e Å−3 |
48 parameters |
Geometry. All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell s.u.'s are taken into account individually in the estimation of s.u.'s in distances, angles and torsion angles; correlations between s.u.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > 2σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Ca1 | 0.3333 | 0.6667 | 1.00178 (14) | 0.0082 (2) | |
Ca2 | 0.74445 (12) | 0.75333 (11) | 0.25 | 0.0122 (2) | |
P1 | 0.60061 (12) | 0.63047 (12) | 0.75 | 0.0046 (2) | |
O2 | 0.4118 (4) | 0.5332 (4) | 0.75 | 0.0236 (8) | |
O3 | 0.6502 (4) | 0.7377 (3) | 0.5690 (4) | 0.0298 (7) | |
O4 | 0.6715 (4) | 0.5148 (3) | 0.75 | 0.0070 (5) | |
Cl1 | 1 | 1 | 0.480 (2) | 0.014 | 0.143 (4) |
O1 | 1 | 1 | 0.160 (4) | 0.021 (2) | 0.188 (10) |
H1 | 1 | 1 | 0.030 (5) | 0.025* | 0.188 (10) |
O1A | 1 | 1 | 0.25 | 0.0185 (15) | 0.34 (2) |
H1A | 1 | 1 | 0.106 (3) | 0.022* | 0.168 (10) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Ca1 | 0.0093 (3) | 0.0093 (3) | 0.0059 (4) | 0.00465 (14) | 0 | 0 |
Ca2 | 0.0223 (4) | 0.0155 (4) | 0.0058 (4) | 0.0147 (4) | 0 | 0 |
P1 | 0.0064 (4) | 0.0055 (4) | 0.0033 (4) | 0.0041 (3) | 0 | 0 |
O2 | 0.0075 (14) | 0.0111 (15) | 0.054 (3) | 0.0061 (12) | 0 | 0 |
O3 | 0.064 (2) | 0.0271 (13) | 0.0179 (12) | 0.0373 (14) | 0.0269 (13) | 0.0170 (10) |
O4 | 0.0084 (12) | 0.0078 (12) | 0.0076 (12) | 0.0062 (10) | 0 | 0 |
Cl1 | 0.008 | 0.008 | 0.026 | 0.004 | 0 | 0 |
O1 | 0.017 (2) | 0.017 (2) | 0.028 (4) | 0.0087 (12) | 0 | 0 |
O1A | 0.0142 (17) | 0.0142 (17) | 0.027 (3) | 0.0071 (8) | 0 | 0 |
Ca1—O4i | 2.398 (2) | P1—O4 | 1.538 (3) |
Ca1—O4ii | 2.398 (2) | P1—O2 | 1.542 (4) |
Ca1—O4iii | 2.398 (2) | P1—Ca2xiii | 3.110 (2) |
Ca1—O2iv | 2.459 (3) | P1—Ca1viii | 3.2115 (17) |
Ca1—O2v | 2.459 (3) | P1—Ca2xi | 3.280 (2) |
Ca1—O2 | 2.459 (3) | P1—Ca2x | 3.451 (2) |
Ca1—O3vi | 2.759 (4) | O2—Ca2x | 2.343 (4) |
Ca1—O3vii | 2.759 (4) | O2—Ca1viii | 2.459 (3) |
Ca1—O3viii | 2.759 (4) | O3—Ca2xiii | 2.557 (3) |
Ca1—P1v | 3.2115 (17) | O3—Ca1viii | 2.759 (4) |
Ca1—P1iv | 3.2115 (17) | O4—Ca1xv | 2.398 (2) |
Ca1—P1 | 3.2115 (17) | O4—Ca1iii | 2.398 (2) |
Ca2—O3ix | 2.339 (3) | O4—Ca2xi | 2.692 (3) |
Ca2—O3 | 2.339 (3) | Cl1—Cl1xiv | 0.28 (3) |
Ca2—O2x | 2.343 (4) | Cl1—Ca2xvi | 2.845 (8) |
Ca2—O1A | 2.3693 (16) | Cl1—Ca2xvii | 2.845 (8) |
Ca2—O1ix | 2.448 (8) | Cl1—Ca2xiv | 3.009 (9) |
Ca2—O1 | 2.448 (8) | Cl1—Ca2xi | 3.009 (9) |
Ca2—O3xi | 2.557 (3) | Cl1—Ca2xiii | 3.009 (9) |
Ca2—O3xii | 2.557 (3) | O1—O1ix | 1.23 (6) |
Ca2—O4xiii | 2.692 (3) | O1—Ca2xvi | 2.448 (8) |
Ca2—Cl1 | 2.845 (8) | O1—Ca2xvii | 2.448 (8) |
Ca2—Cl1ix | 2.845 (8) | O1—H1 | 0.89 (2) |
Ca2—Cl1xiv | 3.009 (9) | O1—H1A | 0.37 (4) |
Ca2—H1A | 2.566 (8) | O1A—Ca2xvi | 2.3693 (16) |
P1—O3viii | 1.520 (3) | O1A—Ca2xvii | 2.3693 (16) |
P1—O3 | 1.520 (3) | O1A—H1A | 0.99 (2) |
O4i—Ca1—O4ii | 75.17 (9) | O4xiii—Ca2—Cl1ix | 103.20 (7) |
O4i—Ca1—O4iii | 75.17 (9) | Cl1—Ca2—Cl1ix | 67.2 (5) |
O4ii—Ca1—O4iii | 75.17 (9) | O3ix—Ca2—Cl1xiv | 139.3 (2) |
O4i—Ca1—O2iv | 92.10 (9) | O3—Ca2—Cl1xiv | 66.7 (2) |
O4ii—Ca1—O2iv | 153.91 (10) | O2x—Ca2—Cl1xiv | 133.65 (16) |
O4iii—Ca1—O2iv | 124.14 (10) | O1A—Ca2—Cl1xiv | 38.1 (2) |
O4i—Ca1—O2v | 124.14 (10) | O1ix—Ca2—Cl1xiv | 23.5 (7) |
O4ii—Ca1—O2v | 92.10 (9) | O1—Ca2—Cl1xiv | 52.6 (7) |
O4iii—Ca1—O2v | 153.91 (10) | O3xi—Ca2—Cl1xiv | 65.52 (10) |
O2iv—Ca1—O2v | 76.12 (10) | O3xii—Ca2—Cl1xiv | 100.62 (13) |
O4i—Ca1—O2 | 153.91 (10) | O4xiii—Ca2—Cl1xiv | 102.47 (6) |
O4ii—Ca1—O2 | 124.14 (10) | Cl1—Ca2—Cl1xiv | 4.5 (4) |
O4iii—Ca1—O2 | 92.10 (9) | Cl1ix—Ca2—Cl1xiv | 71.67 (6) |
O2iv—Ca1—O2 | 76.12 (10) | O3ix—Ca2—H1A | 81.5 (4) |
O2v—Ca1—O2 | 76.12 (10) | O3—Ca2—H1A | 124.8 (4) |
O4i—Ca1—O3vi | 69.28 (8) | O2x—Ca2—H1A | 144.1 (3) |
O4ii—Ca1—O3vi | 86.00 (9) | O1A—Ca2—H1A | 22.6 (4) |
O4iii—Ca1—O3vi | 142.99 (8) | O1ix—Ca2—H1A | 37.1 (8) |
O2iv—Ca1—O3vi | 68.10 (10) | O1—Ca2—H1A | 8.0 (8) |
O2v—Ca1—O3vi | 55.53 (9) | O3xi—Ca2—H1A | 92.9 (2) |
O2—Ca1—O3vi | 124.62 (9) | O3xii—Ca2—H1A | 71.26 (19) |
O4i—Ca1—O3vii | 86.00 (9) | O4xiii—Ca2—H1A | 104.67 (8) |
O4ii—Ca1—O3vii | 142.99 (8) | Cl1—Ca2—H1A | 56.2 (5) |
O4iii—Ca1—O3vii | 69.28 (8) | Cl1ix—Ca2—H1A | 11.0 (5) |
O2iv—Ca1—O3vii | 55.53 (9) | Cl1xiv—Ca2—H1A | 60.6 (5) |
O2v—Ca1—O3vii | 124.62 (9) | O3viii—P1—O3 | 109.5 (2) |
O2—Ca1—O3vii | 68.10 (10) | O3viii—P1—O4 | 111.93 (11) |
O3vi—Ca1—O3vii | 116.97 (3) | O3—P1—O4 | 111.93 (11) |
O4i—Ca1—O3viii | 142.99 (8) | O3viii—P1—O2 | 105.99 (16) |
O4ii—Ca1—O3viii | 69.28 (8) | O3—P1—O2 | 105.99 (16) |
O4iii—Ca1—O3viii | 86.00 (9) | O4—P1—O2 | 111.11 (18) |
O2iv—Ca1—O3viii | 124.62 (9) | O3viii—P1—Ca2xiii | 54.86 (11) |
O2v—Ca1—O3viii | 68.10 (10) | O3—P1—Ca2xiii | 54.86 (11) |
O2—Ca1—O3viii | 55.53 (9) | O4—P1—Ca2xiii | 134.23 (12) |
O3vi—Ca1—O3viii | 116.97 (3) | O2—P1—Ca2xiii | 114.66 (13) |
O3vii—Ca1—O3viii | 116.97 (3) | O3viii—P1—Ca1viii | 111.43 (11) |
O4i—Ca1—P1v | 97.48 (7) | O3—P1—Ca1viii | 59.12 (13) |
O4ii—Ca1—P1v | 92.40 (7) | O4—P1—Ca1viii | 135.89 (8) |
O4iii—Ca1—P1v | 166.75 (6) | O2—P1—Ca1viii | 47.87 (9) |
O2iv—Ca1—P1v | 66.34 (8) | Ca2xiii—P1—Ca1viii | 79.39 (3) |
O2v—Ca1—P1v | 27.71 (8) | O3viii—P1—Ca1 | 59.12 (14) |
O2—Ca1—P1v | 98.82 (8) | O3—P1—Ca1 | 111.43 (11) |
O3vi—Ca1—P1v | 28.21 (5) | O4—P1—Ca1 | 135.89 (8) |
O3vii—Ca1—P1v | 121.86 (6) | O2—P1—Ca1 | 47.87 (9) |
O3viii—Ca1—P1v | 93.97 (6) | Ca2xiii—P1—Ca1 | 79.39 (3) |
O4i—Ca1—P1iv | 92.40 (7) | Ca1viii—P1—Ca1 | 65.07 (6) |
O4ii—Ca1—P1iv | 166.75 (6) | O3viii—P1—Ca2xi | 81.97 (13) |
O4iii—Ca1—P1iv | 97.48 (7) | O3—P1—Ca2xi | 81.97 (13) |
O2iv—Ca1—P1iv | 27.71 (8) | O4—P1—Ca2xi | 54.37 (11) |
O2v—Ca1—P1iv | 98.82 (8) | O2—P1—Ca2xi | 165.47 (14) |
O2—Ca1—P1iv | 66.34 (8) | Ca2xiii—P1—Ca2xi | 79.87 (4) |
O3vi—Ca1—P1iv | 93.97 (6) | Ca1viii—P1—Ca2xi | 141.03 (3) |
O3vii—Ca1—P1iv | 28.21 (5) | Ca1—P1—Ca2xi | 141.03 (3) |
O3viii—Ca1—P1iv | 121.86 (6) | O3viii—P1—Ca2x | 120.86 (14) |
P1v—Ca1—P1iv | 93.79 (4) | O3—P1—Ca2x | 120.86 (14) |
O4i—Ca1—P1 | 166.75 (6) | O4—P1—Ca2x | 76.86 (12) |
O4ii—Ca1—P1 | 97.48 (7) | Ca2xiii—P1—Ca2x | 148.91 (4) |
O4iii—Ca1—P1 | 92.40 (7) | Ca1viii—P1—Ca2x | 74.51 (2) |
O2iv—Ca1—P1 | 98.82 (8) | Ca1—P1—Ca2x | 74.51 (2) |
O2v—Ca1—P1 | 66.34 (8) | Ca2xi—P1—Ca2x | 131.23 (4) |
O2—Ca1—P1 | 27.71 (8) | P1—O2—Ca2x | 124.02 (18) |
O3vi—Ca1—P1 | 121.86 (6) | P1—O2—Ca1 | 104.42 (13) |
O3vii—Ca1—P1 | 93.97 (6) | Ca2x—O2—Ca1 | 114.42 (10) |
O3viii—Ca1—P1 | 28.21 (5) | P1—O2—Ca1viii | 104.42 (13) |
P1v—Ca1—P1 | 93.79 (4) | Ca2x—O2—Ca1viii | 114.42 (10) |
P1iv—Ca1—P1 | 93.79 (4) | Ca1—O2—Ca1viii | 89.23 (12) |
O3ix—Ca2—O3 | 138.68 (18) | P1—O3—Ca2 | 141.91 (14) |
O3ix—Ca2—O2x | 85.83 (8) | P1—O3—Ca2xiii | 96.06 (14) |
O3—Ca2—O2x | 85.83 (8) | Ca2—O3—Ca2xiii | 116.66 (11) |
O3ix—Ca2—O1A | 103.28 (9) | P1—O3—Ca1viii | 92.67 (15) |
O3—Ca2—O1A | 103.28 (9) | Ca2—O3—Ca1viii | 100.48 (12) |
O2x—Ca2—O1A | 151.25 (9) | Ca2xiii—O3—Ca1viii | 98.77 (8) |
O3ix—Ca2—O1ix | 117.2 (7) | P1—O4—Ca1xv | 130.24 (8) |
O3—Ca2—O1ix | 89.3 (7) | P1—O4—Ca1iii | 130.24 (8) |
O2x—Ca2—O1ix | 148.1 (3) | Ca1xv—O4—Ca1iii | 90.46 (11) |
O1A—Ca2—O1ix | 14.5 (7) | P1—O4—Ca2xi | 97.96 (13) |
O3ix—Ca2—O1 | 89.3 (7) | Ca1xv—O4—Ca2xi | 100.85 (8) |
O3—Ca2—O1 | 117.2 (7) | Ca1iii—O4—Ca2xi | 100.85 (8) |
O2x—Ca2—O1 | 148.1 (3) | Cl1xiv—Cl1—Ca2 | 123.6 (3) |
O1A—Ca2—O1 | 14.5 (7) | Cl1xiv—Cl1—Ca2xvi | 123.6 (2) |
O1ix—Ca2—O1 | 29.1 (14) | Ca2—Cl1—Ca2xvi | 92.3 (3) |
O3ix—Ca2—O3xi | 135.94 (10) | Cl1xiv—Cl1—Ca2xvii | 123.6 (2) |
O3—Ca2—O3xi | 79.05 (7) | Ca2—Cl1—Ca2xvii | 92.3 (3) |
O2x—Ca2—O3xi | 73.35 (10) | Ca2xvi—Cl1—Ca2xvii | 92.3 (3) |
O1A—Ca2—O3xi | 81.60 (8) | Cl1xiv—Cl1—Ca2xiv | 51.94 (19) |
O1ix—Ca2—O3xi | 74.7 (3) | Ca2—Cl1—Ca2xiv | 175.5 (4) |
O1—Ca2—O3xi | 88.9 (4) | Ca2xvi—Cl1—Ca2xiv | 90.77 (5) |
O3ix—Ca2—O3xii | 79.05 (7) | Ca2xvii—Cl1—Ca2xiv | 90.77 (5) |
O3—Ca2—O3xii | 135.94 (10) | Cl1xiv—Cl1—Ca2xi | 51.9 (2) |
O2x—Ca2—O3xii | 73.35 (10) | Ca2—Cl1—Ca2xi | 90.77 (5) |
O1A—Ca2—O3xii | 81.60 (8) | Ca2xvi—Cl1—Ca2xi | 90.77 (5) |
O1ix—Ca2—O3xii | 88.9 (4) | Ca2xvii—Cl1—Ca2xi | 175.5 (4) |
O1—Ca2—O3xii | 74.7 (3) | Ca2xiv—Cl1—Ca2xi | 86.0 (3) |
O3xi—Ca2—O3xii | 58.09 (12) | Cl1xiv—Cl1—Ca2xiii | 51.9 (2) |
O3ix—Ca2—O4xiii | 71.31 (8) | Ca2—Cl1—Ca2xiii | 90.77 (5) |
O3—Ca2—O4xiii | 71.31 (8) | Ca2xvi—Cl1—Ca2xiii | 175.5 (4) |
O2x—Ca2—O4xiii | 102.84 (10) | Ca2xvii—Cl1—Ca2xiii | 90.77 (5) |
O1A—Ca2—O4xiii | 105.91 (7) | Ca2xiv—Cl1—Ca2xiii | 86.0 (3) |
O1ix—Ca2—O4xiii | 105.39 (8) | Ca2xi—Cl1—Ca2xiii | 86.0 (3) |
O1—Ca2—O4xiii | 105.39 (8) | O1ix—O1—Ca2xvi | 75.5 (7) |
O3xi—Ca2—O4xiii | 150.34 (6) | O1ix—O1—Ca2 | 75.5 (7) |
O3xii—Ca2—O4xiii | 150.34 (6) | Ca2xvi—O1—Ca2 | 113.9 (5) |
O3ix—Ca2—Cl1 | 135.2 (2) | O1ix—O1—Ca2xvii | 75.5 (7) |
O3—Ca2—Cl1 | 70.9 (2) | Ca2xvi—O1—Ca2xvii | 113.9 (5) |
O2x—Ca2—Cl1 | 136.90 (17) | Ca2—O1—Ca2xvii | 113.9 (5) |
O1A—Ca2—Cl1 | 33.6 (2) | O1ix—O1—H1 | 180.000 (17) |
O1ix—Ca2—Cl1 | 19.1 (7) | Ca2xvi—O1—H1 | 104.5 (7) |
O1—Ca2—Cl1 | 48.1 (8) | Ca2—O1—H1 | 104.5 (7) |
O3xi—Ca2—Cl1 | 67.02 (11) | Ca2xvii—O1—H1 | 104.5 (7) |
O3xii—Ca2—Cl1 | 98.45 (14) | O1ix—O1—H1A | 180.00 (3) |
O4xiii—Ca2—Cl1 | 103.20 (7) | Ca2xvi—O1—H1A | 104.5 (7) |
O3ix—Ca2—Cl1ix | 70.9 (2) | Ca2—O1—H1A | 104.5 (7) |
O3—Ca2—Cl1ix | 135.2 (2) | Ca2xvii—O1—H1A | 104.5 (7) |
O2x—Ca2—Cl1ix | 136.90 (17) | Ca2—O1A—Ca2xvi | 120 |
O1A—Ca2—Cl1ix | 33.6 (2) | Ca2—O1A—Ca2xvii | 120 |
O1ix—Ca2—Cl1ix | 48.1 (8) | Ca2xvi—O1A—Ca2xvii | 120 |
O1—Ca2—Cl1ix | 19.1 (7) | Ca2—O1A—H1A | 90.000 (8) |
O3xi—Ca2—Cl1ix | 98.45 (14) | Ca2xvi—O1A—H1A | 90.000 (6) |
O3xii—Ca2—Cl1ix | 67.02 (11) | Ca2xvii—O1A—H1A | 90.000 (2) |
O4i—Ca1—P1—O3viii | −56.9 (3) | O1A—Ca2—O3—P1 | −119.5 (3) |
O4ii—Ca1—P1—O3viii | −1.59 (13) | O1ix—Ca2—O3—P1 | −115.6 (4) |
O4iii—Ca1—P1—O3viii | −76.94 (14) | O1—Ca2—O3—P1 | −124.0 (4) |
O2iv—Ca1—P1—O3viii | 157.97 (14) | O3xi—Ca2—O3—P1 | −41.0 (4) |
O2v—Ca1—P1—O3viii | 87.42 (14) | O3xii—Ca2—O3—P1 | −27.9 (5) |
O2—Ca1—P1—O3viii | −166.87 (18) | O4xiii—Ca2—O3—P1 | 137.9 (4) |
O3vi—Ca1—P1—O3viii | 88.34 (7) | Cl1—Ca2—O3—P1 | −110.3 (4) |
O3vii—Ca1—P1—O3viii | −146.32 (13) | Cl1ix—Ca2—O3—P1 | −132.0 (3) |
P1v—Ca1—P1—O3viii | 91.34 (13) | Cl1xiv—Ca2—O3—P1 | −108.9 (4) |
P1iv—Ca1—P1—O3viii | −174.60 (12) | O3ix—Ca2—O3—Ca2xiii | −102.0 (2) |
O4i—Ca1—P1—O3 | −157.5 (3) | O2x—Ca2—O3—Ca2xiii | 179.15 (15) |
O4ii—Ca1—P1—O3 | −102.19 (16) | O1A—Ca2—O3—Ca2xiii | 26.77 (14) |
O4iii—Ca1—P1—O3 | −177.54 (16) | O1ix—Ca2—O3—Ca2xiii | 30.7 (2) |
O2iv—Ca1—P1—O3 | 57.37 (17) | O1—Ca2—O3—Ca2xiii | 22.3 (3) |
O2v—Ca1—P1—O3 | −13.18 (16) | O3xi—Ca2—O3—Ca2xiii | 105.31 (7) |
O2—Ca1—P1—O3 | 92.53 (19) | O3xii—Ca2—O3—Ca2xiii | 118.38 (8) |
O3vi—Ca1—P1—O3 | −12.3 (2) | O4xiii—Ca2—O3—Ca2xiii | −75.80 (13) |
O3vii—Ca1—P1—O3 | 113.08 (16) | Cl1—Ca2—O3—Ca2xiii | 36.04 (13) |
O3viii—Ca1—P1—O3 | −100.6 (3) | Cl1ix—Ca2—O3—Ca2xiii | 14.3 (2) |
P1v—Ca1—P1—O3 | −9.26 (15) | Cl1xiv—Ca2—O3—Ca2xiii | 37.41 (13) |
P1iv—Ca1—P1—O3 | 84.80 (15) | O3ix—Ca2—O3—Ca1viii | 3.4 (2) |
O4i—Ca1—P1—O4 | 33.6 (2) | O2x—Ca2—O3—Ca1viii | −75.40 (10) |
O4ii—Ca1—P1—O4 | 88.89 (17) | O1A—Ca2—O3—Ca1viii | 132.22 (6) |
O4iii—Ca1—P1—O4 | 13.54 (19) | O1ix—Ca2—O3—Ca1viii | 136.2 (2) |
O2iv—Ca1—P1—O4 | −111.55 (16) | O1—Ca2—O3—Ca1viii | 127.8 (2) |
O2v—Ca1—P1—O4 | 177.91 (15) | O3xi—Ca2—O3—Ca1viii | −149.23 (9) |
O2—Ca1—P1—O4 | −76.39 (19) | O3xii—Ca2—O3—Ca1viii | −136.17 (17) |
O3vi—Ca1—P1—O4 | 178.82 (15) | O4xiii—Ca2—O3—Ca1viii | 29.66 (8) |
O3vii—Ca1—P1—O4 | −55.84 (15) | Cl1—Ca2—O3—Ca1viii | 141.49 (10) |
O3viii—Ca1—P1—O4 | 90.48 (18) | Cl1ix—Ca2—O3—Ca1viii | 119.75 (16) |
P1v—Ca1—P1—O4 | −178.18 (14) | Cl1xiv—Ca2—O3—Ca1viii | 142.86 (11) |
P1iv—Ca1—P1—O4 | −84.12 (14) | O3viii—P1—O4—Ca1xv | −173.3 (2) |
O4i—Ca1—P1—O2 | 110.0 (3) | O3—P1—O4—Ca1xv | −49.8 (3) |
O4ii—Ca1—P1—O2 | 165.28 (14) | O2—P1—O4—Ca1xv | 68.44 (17) |
O4iii—Ca1—P1—O2 | 89.93 (14) | Ca2xiii—P1—O4—Ca1xv | −111.56 (17) |
O2iv—Ca1—P1—O2 | −35.16 (15) | Ca1viii—P1—O4—Ca1xv | 17.9 (3) |
O2v—Ca1—P1—O2 | −105.70 (19) | Ca1—P1—O4—Ca1xv | 119.04 (10) |
O3vi—Ca1—P1—O2 | −104.79 (15) | Ca2xi—P1—O4—Ca1xv | −111.56 (17) |
O3vii—Ca1—P1—O2 | 20.55 (13) | Ca2x—P1—O4—Ca1xv | 68.44 (17) |
O3viii—Ca1—P1—O2 | 166.87 (18) | O3viii—P1—O4—Ca1iii | 49.8 (3) |
P1v—Ca1—P1—O2 | −101.79 (13) | O3—P1—O4—Ca1iii | 173.3 (2) |
P1iv—Ca1—P1—O2 | −7.73 (12) | O2—P1—O4—Ca1iii | −68.44 (17) |
O4i—Ca1—P1—Ca2xiii | −112.1 (3) | Ca2xiii—P1—O4—Ca1iii | 111.56 (17) |
O4ii—Ca1—P1—Ca2xiii | −56.83 (6) | Ca1viii—P1—O4—Ca1iii | −119.04 (10) |
O4iii—Ca1—P1—Ca2xiii | −132.17 (6) | Ca1—P1—O4—Ca1iii | −17.9 (3) |
O2iv—Ca1—P1—Ca2xiii | 102.73 (8) | Ca2xi—P1—O4—Ca1iii | 111.56 (17) |
O2v—Ca1—P1—Ca2xiii | 32.19 (7) | Ca2x—P1—O4—Ca1iii | −68.44 (17) |
O2—Ca1—P1—Ca2xiii | 137.89 (13) | O3viii—P1—O4—Ca2xi | −61.72 (16) |
O3vi—Ca1—P1—Ca2xiii | 33.10 (7) | O3—P1—O4—Ca2xi | 61.72 (16) |
O3vii—Ca1—P1—Ca2xiii | 158.44 (6) | O2—P1—O4—Ca2xi | 180 |
O3viii—Ca1—P1—Ca2xiii | −55.24 (12) | Ca2xiii—P1—O4—Ca2xi | 0 |
P1v—Ca1—P1—Ca2xiii | 36.10 (3) | Ca1viii—P1—O4—Ca2xi | 129.41 (10) |
P1iv—Ca1—P1—Ca2xiii | 130.16 (3) | Ca1—P1—O4—Ca2xi | −129.41 (10) |
O4i—Ca1—P1—Ca1viii | 164.7 (3) | Ca2x—P1—O4—Ca2xi | 180 |
O4ii—Ca1—P1—Ca1viii | −139.96 (6) | O3ix—Ca2—Cl1—Cl1xiv | 157.68 (14) |
O4iii—Ca1—P1—Ca1viii | 144.69 (6) | O3—Ca2—Cl1—Cl1xiv | 16.45 (7) |
O2iv—Ca1—P1—Ca1viii | 19.60 (8) | O2x—Ca2—Cl1—Cl1xiv | −44.7 (2) |
O2v—Ca1—P1—Ca1viii | −50.94 (7) | O1A—Ca2—Cl1—Cl1xiv | 180.000 (6) |
O2—Ca1—P1—Ca1viii | 54.76 (12) | O1ix—Ca2—Cl1—Cl1xiv | 180.000 (5) |
O3vi—Ca1—P1—Ca1viii | −50.03 (7) | O1—Ca2—Cl1—Cl1xiv | 180.000 (6) |
O3vii—Ca1—P1—Ca1viii | 75.31 (5) | O3xi—Ca2—Cl1—Cl1xiv | −69.43 (11) |
O3viii—Ca1—P1—Ca1viii | −138.37 (12) | O3xii—Ca2—Cl1—Cl1xiv | −119.38 (7) |
P1v—Ca1—P1—Ca1viii | −47.03 (2) | O4xiii—Ca2—Cl1—Cl1xiv | 81.03 (6) |
P1iv—Ca1—P1—Ca1viii | 47.03 (2) | Cl1ix—Ca2—Cl1—Cl1xiv | 180.000 (6) |
O4i—Ca1—P1—Ca2xi | −53.2 (3) | O3ix—Ca2—Cl1—Ca2xvi | −68.52 (14) |
O4ii—Ca1—P1—Ca2xi | 2.09 (8) | O3—Ca2—Cl1—Ca2xvi | 150.2 (2) |
O4iii—Ca1—P1—Ca2xi | −73.26 (8) | O2x—Ca2—Cl1—Ca2xvi | 89.0 (4) |
O2iv—Ca1—P1—Ca2xi | 161.65 (9) | O1A—Ca2—Cl1—Ca2xvi | −46.21 (18) |
O2v—Ca1—P1—Ca2xi | 91.11 (9) | O1ix—Ca2—Cl1—Ca2xvi | −46.21 (18) |
O2—Ca1—P1—Ca2xi | −163.19 (14) | O1—Ca2—Cl1—Ca2xvi | −46.21 (18) |
O3vi—Ca1—P1—Ca2xi | 92.02 (9) | O3xi—Ca2—Cl1—Ca2xvi | 64.36 (11) |
O3vii—Ca1—P1—Ca2xi | −142.64 (7) | O3xii—Ca2—Cl1—Ca2xvi | 14.4 (2) |
O3viii—Ca1—P1—Ca2xi | 3.68 (12) | O4xiii—Ca2—Cl1—Ca2xvi | −145.18 (13) |
P1v—Ca1—P1—Ca2xi | 95.02 (7) | Cl1ix—Ca2—Cl1—Ca2xvi | −46.21 (18) |
P1iv—Ca1—P1—Ca2xi | −170.92 (5) | Cl1xiv—Ca2—Cl1—Ca2xvi | 133.79 (18) |
O4i—Ca1—P1—Ca2x | 84.9 (3) | O3ix—Ca2—Cl1—Ca2xvii | 23.9 (3) |
O4ii—Ca1—P1—Ca2x | 140.23 (6) | O3—Ca2—Cl1—Ca2xvii | −117.34 (17) |
O4iii—Ca1—P1—Ca2x | 64.88 (7) | O2x—Ca2—Cl1—Ca2xvii | −178.54 (10) |
O2iv—Ca1—P1—Ca2x | −60.22 (8) | O1A—Ca2—Cl1—Ca2xvii | 46.21 (18) |
O2v—Ca1—P1—Ca2x | −130.76 (7) | O1ix—Ca2—Cl1—Ca2xvii | 46.21 (18) |
O2—Ca1—P1—Ca2x | −25.06 (12) | O1—Ca2—Cl1—Ca2xvii | 46.21 (18) |
O3vi—Ca1—P1—Ca2x | −129.85 (7) | O3xi—Ca2—Cl1—Ca2xvii | 156.8 (3) |
O3vii—Ca1—P1—Ca2x | −4.51 (5) | O3xii—Ca2—Cl1—Ca2xvii | 106.83 (16) |
O3viii—Ca1—P1—Ca2x | 141.81 (12) | O4xiii—Ca2—Cl1—Ca2xvii | −52.8 (2) |
P1v—Ca1—P1—Ca2x | −126.85 (3) | Cl1ix—Ca2—Cl1—Ca2xvii | 46.21 (18) |
P1iv—Ca1—P1—Ca2x | −32.79 (2) | Cl1xiv—Ca2—Cl1—Ca2xvii | −133.79 (18) |
O3viii—P1—O2—Ca2x | −121.82 (11) | O3ix—Ca2—Cl1—Ca2xi | −159.32 (13) |
O3—P1—O2—Ca2x | 121.82 (11) | O3—Ca2—Cl1—Ca2xi | 59.45 (19) |
O4—P1—O2—Ca2x | 0 | O2x—Ca2—Cl1—Ca2xi | −1.8 (3) |
Ca2xiii—P1—O2—Ca2x | 180 | O1A—Ca2—Cl1—Ca2xi | −137.01 (15) |
Ca1viii—P1—O2—Ca2x | 133.52 (9) | O1ix—Ca2—Cl1—Ca2xi | −137.01 (15) |
Ca1—P1—O2—Ca2x | −133.52 (9) | O1—Ca2—Cl1—Ca2xi | −137.01 (15) |
Ca2xi—P1—O2—Ca2x | 0 | O3xi—Ca2—Cl1—Ca2xi | −26.44 (9) |
O3viii—P1—O2—Ca1 | 11.70 (16) | O3xii—Ca2—Cl1—Ca2xi | −76.38 (19) |
O3—P1—O2—Ca1 | −104.67 (12) | O4xiii—Ca2—Cl1—Ca2xi | 124.03 (11) |
O4—P1—O2—Ca1 | 133.52 (9) | Cl1ix—Ca2—Cl1—Ca2xi | −137.01 (15) |
Ca2xiii—P1—O2—Ca1 | −46.48 (9) | Cl1xiv—Ca2—Cl1—Ca2xi | 42.99 (16) |
Ca1viii—P1—O2—Ca1 | −92.97 (17) | O3ix—Ca2—Cl1—Ca2xiii | 114.7 (3) |
Ca2xi—P1—O2—Ca1 | 133.52 (9) | O3—Ca2—Cl1—Ca2xiii | −26.54 (15) |
Ca2x—P1—O2—Ca1 | 133.52 (9) | O2x—Ca2—Cl1—Ca2xiii | −87.74 (12) |
O3viii—P1—O2—Ca1viii | 104.67 (12) | O1A—Ca2—Cl1—Ca2xiii | 137.01 (15) |
O3—P1—O2—Ca1viii | −11.70 (16) | O1ix—Ca2—Cl1—Ca2xiii | 137.01 (15) |
O4—P1—O2—Ca1viii | −133.52 (9) | O1—Ca2—Cl1—Ca2xiii | 137.01 (15) |
Ca2xiii—P1—O2—Ca1viii | 46.48 (9) | O3xi—Ca2—Cl1—Ca2xiii | −112.4 (3) |
Ca1—P1—O2—Ca1viii | 92.97 (17) | O3xii—Ca2—Cl1—Ca2xiii | −162.37 (14) |
Ca2xi—P1—O2—Ca1viii | −133.52 (9) | O4xiii—Ca2—Cl1—Ca2xiii | 38.0 (2) |
Ca2x—P1—O2—Ca1viii | −133.52 (9) | Cl1ix—Ca2—Cl1—Ca2xiii | 137.01 (15) |
O4i—Ca1—O2—P1 | −150.66 (15) | Cl1xiv—Ca2—Cl1—Ca2xiii | −42.99 (16) |
O4ii—Ca1—O2—P1 | −17.72 (17) | O3ix—Ca2—O1—O1ix | 164.47 (7) |
O4iii—Ca1—O2—P1 | −91.18 (13) | O3—Ca2—O1—O1ix | 17.52 (13) |
O2iv—Ca1—O2—P1 | 144.11 (14) | O2x—Ca2—O1—O1ix | −114.6 (10) |
O2v—Ca1—O2—P1 | 65.27 (18) | O1A—Ca2—O1—O1ix | 0.000 (9) |
O3vi—Ca1—O2—P1 | 93.73 (13) | O3xi—Ca2—O1—O1ix | −59.56 (6) |
O3vii—Ca1—O2—P1 | −157.83 (14) | O3xii—Ca2—O1—O1ix | −116.69 (18) |
O3viii—Ca1—O2—P1 | −7.48 (10) | O4xiii—Ca2—O1—O1ix | 94.09 (19) |
P1v—Ca1—O2—P1 | 81.29 (11) | Cl1—Ca2—O1—O1ix | 0.0000 (10) |
P1iv—Ca1—O2—P1 | 171.58 (14) | Cl1ix—Ca2—O1—O1ix | 180.000 (7) |
O4i—Ca1—O2—Ca2x | −12.0 (2) | Cl1xiv—Ca2—O1—O1ix | 0.000 (5) |
O4ii—Ca1—O2—Ca2x | 120.97 (12) | O3ix—Ca2—O1—Ca2xvi | −129.0 (10) |
O4iii—Ca1—O2—Ca2x | 47.51 (12) | O3—Ca2—O1—Ca2xvi | 84.0 (9) |
O2iv—Ca1—O2—Ca2x | −77.20 (17) | O2x—Ca2—O1—Ca2xvi | −48 (2) |
O2v—Ca1—O2—Ca2x | −156.04 (14) | O1A—Ca2—O1—Ca2xvi | 66.5 (10) |
O3vi—Ca1—O2—Ca2x | −127.58 (10) | O1ix—Ca2—O1—Ca2xvi | 66.5 (10) |
O3vii—Ca1—O2—Ca2x | −19.14 (9) | O3xi—Ca2—O1—Ca2xvi | 7.0 (10) |
O3viii—Ca1—O2—Ca2x | 131.20 (13) | O3xii—Ca2—O1—Ca2xvi | −50.2 (8) |
P1v—Ca1—O2—Ca2x | −140.03 (9) | O4xiii—Ca2—O1—Ca2xvi | 160.6 (8) |
P1iv—Ca1—O2—Ca2x | −49.74 (9) | Cl1—Ca2—O1—Ca2xvi | 66.5 (10) |
P1—Ca1—O2—Ca2x | 138.69 (18) | Cl1ix—Ca2—O1—Ca2xvi | −113.5 (10) |
O4i—Ca1—O2—Ca1viii | 104.65 (17) | Cl1xiv—Ca2—O1—Ca2xvi | 66.5 (10) |
O4ii—Ca1—O2—Ca1viii | −122.41 (9) | O3ix—Ca2—O1—Ca2xvii | 98.0 (10) |
O4iii—Ca1—O2—Ca1viii | 164.13 (10) | O3—Ca2—O1—Ca2xvii | −49.0 (11) |
O2iv—Ca1—O2—Ca1viii | 39.42 (3) | O2x—Ca2—O1—Ca2xvii | 178.91 (9) |
O2v—Ca1—O2—Ca1viii | −39.42 (3) | O1A—Ca2—O1—Ca2xvii | −66.5 (10) |
O3vi—Ca1—O2—Ca1viii | −10.96 (15) | O1ix—Ca2—O1—Ca2xvii | −66.5 (10) |
O3vii—Ca1—O2—Ca1viii | 97.48 (10) | O3xi—Ca2—O1—Ca2xvii | −126.1 (10) |
O3viii—Ca1—O2—Ca1viii | −112.18 (13) | O3xii—Ca2—O1—Ca2xvii | 176.8 (11) |
P1v—Ca1—O2—Ca1viii | −23.41 (9) | O4xiii—Ca2—O1—Ca2xvii | 27.6 (12) |
P1iv—Ca1—O2—Ca1viii | 66.88 (7) | Cl1—Ca2—O1—Ca2xvii | −66.5 (10) |
P1—Ca1—O2—Ca1viii | −104.69 (16) | Cl1ix—Ca2—O1—Ca2xvii | 113.5 (10) |
O3viii—P1—O3—Ca2 | 145.37 (19) | Cl1xiv—Ca2—O1—Ca2xvii | −66.5 (10) |
O4—P1—O3—Ca2 | 20.6 (4) | O3ix—Ca2—O1A—Ca2xvi | −105.96 (7) |
O2—P1—O3—Ca2 | −100.7 (3) | O3—Ca2—O1A—Ca2xvi | 105.96 (7) |
Ca2xiii—P1—O3—Ca2 | 150.1 (4) | O2x—Ca2—O1A—Ca2xvi | 0 |
Ca1viii—P1—O3—Ca2 | −110.8 (4) | O1ix—Ca2—O1A—Ca2xvi | 90 |
Ca1—P1—O3—Ca2 | −151.1 (3) | O1—Ca2—O1A—Ca2xvi | −90 |
Ca2xi—P1—O3—Ca2 | 66.9 (3) | O3xi—Ca2—O1A—Ca2xvi | 29.39 (6) |
Ca2x—P1—O3—Ca2 | −66.8 (4) | O3xii—Ca2—O1A—Ca2xvi | −29.39 (6) |
O3viii—P1—O3—Ca2xiii | −4.7 (3) | O4xiii—Ca2—O1A—Ca2xvi | 180 |
O4—P1—O3—Ca2xiii | −129.51 (13) | Cl1—Ca2—O1A—Ca2xvi | 90 |
O2—P1—O3—Ca2xiii | 109.21 (15) | Cl1ix—Ca2—O1A—Ca2xvi | −90 |
Ca1viii—P1—O3—Ca2xiii | 99.12 (10) | Cl1xiv—Ca2—O1A—Ca2xvi | 90 |
Ca1—P1—O3—Ca2xiii | 58.79 (14) | O3ix—Ca2—O1A—Ca2xvii | 74.04 (7) |
Ca2xi—P1—O3—Ca2xiii | −83.22 (10) | O3—Ca2—O1A—Ca2xvii | −74.04 (7) |
Ca2x—P1—O3—Ca2xiii | 143.07 (7) | O2x—Ca2—O1A—Ca2xvii | 180 |
O3viii—P1—O3—Ca1viii | −103.85 (19) | O1ix—Ca2—O1A—Ca2xvii | −90 |
O4—P1—O3—Ca1viii | 131.38 (12) | O1—Ca2—O1A—Ca2xvii | 90 |
O2—P1—O3—Ca1viii | 10.09 (15) | O3xi—Ca2—O1A—Ca2xvii | −150.61 (6) |
Ca2xiii—P1—O3—Ca1viii | −99.12 (10) | O3xii—Ca2—O1A—Ca2xvii | 150.61 (6) |
Ca1—P1—O3—Ca1viii | −40.33 (11) | O4xiii—Ca2—O1A—Ca2xvii | 0 |
Ca2xi—P1—O3—Ca1viii | 177.66 (8) | Cl1—Ca2—O1A—Ca2xvii | −90 |
Ca2x—P1—O3—Ca1viii | 43.95 (11) | Cl1ix—Ca2—O1A—Ca2xvii | 90 |
O3ix—Ca2—O3—P1 | 111.7 (3) | Cl1xiv—Ca2—O1A—Ca2xvii | −90 |
O2x—Ca2—O3—P1 | 32.8 (3) |
Symmetry codes: (i) x−y, x, −z+2; (ii) y, −x+y+1, −z+2; (iii) −x+1, −y+1, −z+2; (iv) −x+y, −x+1, z; (v) −y+1, x−y+1, z; (vi) −y+1, x−y+1, −z+3/2; (vii) −x+y, −x+1, −z+3/2; (viii) x, y, −z+3/2; (ix) x, y, −z+1/2; (x) −x+1, −y+1, −z+1; (xi) x−y+1, x, −z+1; (xii) x−y+1, x, z−1/2; (xiii) y, −x+y+1, −z+1; (xiv) −x+2, −y+2, −z+1; (xv) −x+1, −y+1, z−1/2; (xvi) −y+2, x−y+1, z; (xvii) −x+y+1, −x+2, z. |
3(O4P)·0.28(Cl)·0.72(OH)·5(Ca) | Dx = 3.184 Mg m−3 |
Mr = 507.8 | Mo Kα radiation, λ = 0.7107 Å |
Trigonal, P63/m | Cell parameters from 1989 reflections |
Hall symbol: -P 6c | θ = 2.5–26.4° |
a = 9.4284 (8) Å | µ = 3.13 mm−1 |
c = 6.8756 (7) Å | T = 293 K |
V = 529.32 (12) Å3 | Prism, colourless |
Z = 2 | 0.29 × 0.09 × 0.03 mm |
F(000) = 504.8 |
BRUKER APPEX-II CCD diffractometer | 393 independent reflections |
Radiation source: fine-focus sealed tube | 351 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.038 |
ω and phi scans | θmax = 26.3°, θmin = 2.5° |
Absorption correction: multi-scan BRUKER SADABS | h = −11→11 |
Tmin = 0.772, Tmax = 1 | k = −11→11 |
2393 measured reflections | l = 8→8 |
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.033 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.081 | H atoms treated by a mixture of independent and constrained refinement |
S = 1.07 | w = 1/[σ2(Fo2) + (0.0408P)2 + 1.7689P] where P = (Fo2 + 2Fc2)/3 |
393 reflections | (Δ/σ)max < 0.001 |
47 parameters | Δρmax = 0.84 e Å−3 |
32 restraints | Δρmin = −0.60 e Å−3 |
3(O4P)·0.28(Cl)·0.72(OH)·5(Ca) | Z = 2 |
Mr = 507.8 | Mo Kα radiation |
Trigonal, P63/m | µ = 3.13 mm−1 |
a = 9.4284 (8) Å | T = 293 K |
c = 6.8756 (7) Å | 0.29 × 0.09 × 0.03 mm |
V = 529.32 (12) Å3 |
BRUKER APPEX-II CCD diffractometer | 393 independent reflections |
Absorption correction: multi-scan BRUKER SADABS | 351 reflections with I > 2σ(I) |
Tmin = 0.772, Tmax = 1 | Rint = 0.038 |
2393 measured reflections |
R[F2 > 2σ(F2)] = 0.033 | 32 restraints |
wR(F2) = 0.081 | H atoms treated by a mixture of independent and constrained refinement |
S = 1.07 | Δρmax = 0.84 e Å−3 |
393 reflections | Δρmin = −0.60 e Å−3 |
47 parameters |
Geometry. All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell s.u.'s are taken into account individually in the estimation of s.u.'s in distances, angles and torsion angles; correlations between s.u.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > 2σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Ca1 | 0.6667 | 0.3333 | 0.99827 (18) | 0.0125 (3) | |
Ca2 | 0.74514 (12) | 0.75420 (11) | 0.25 | 0.0163 (3) | |
P1 | 0.60124 (12) | 0.63086 (13) | 0.75 | 0.0075 (3) | |
O2 | 0.4133 (4) | 0.5345 (4) | 0.75 | 0.0296 (10) | |
O3 | 0.6512 (4) | 0.7377 (3) | 0.5700 (4) | 0.0351 (8) | |
O4 | 0.6714 (4) | 0.5148 (4) | 0.75 | 0.0114 (7) | |
Cl1 | 1 | 1 | 0.473 (3) | 0.029 (3) | 0.14 |
O1 | 1 | 1 | 0.173 (4) | 0.028 (3) | 0.19 |
H1 | 1 | 1 | 0.044 (5) | 0.034* | 0.19 |
O1A | 1 | 1 | 0.25 | 0.029 (3) | 0.34 |
H1A | 1 | 1 | 0.107 (3) | 0.034* | 0.17 |
U11 | U22 | U33 | U12 | U13 | U23 | |
Ca1 | 0.0135 (4) | 0.0135 (4) | 0.0103 (6) | 0.00677 (19) | 0 | 0 |
Ca2 | 0.0260 (6) | 0.0183 (5) | 0.0120 (6) | 0.0166 (4) | 0 | 0 |
P1 | 0.0085 (6) | 0.0071 (5) | 0.0082 (6) | 0.0048 (4) | 0 | 0 |
O2 | 0.0111 (16) | 0.0167 (17) | 0.064 (3) | 0.0089 (15) | 0 | 0 |
O3 | 0.069 (2) | 0.0331 (15) | 0.0242 (16) | 0.0415 (15) | 0.0296 (15) | 0.0195 (13) |
O4 | 0.0140 (15) | 0.0122 (15) | 0.0109 (17) | 0.0088 (13) | 0 | 0 |
Cl1 | 0.029 (2) | 0.029 (2) | 0.029 (8) | 0.0145 (10) | 0 | 0 |
O1 | 0.028 (3) | 0.028 (3) | 0.029 (8) | 0.0141 (13) | 0 | 0 |
O1A | 0.028 (2) | 0.028 (2) | 0.029 (7) | 0.0141 (11) | 0 | 0 |
Ca1—O4i | 2.402 (2) | P1—O2 | 1.535 (4) |
Ca1—O4ii | 2.402 (2) | P1—O4 | 1.535 (3) |
Ca1—O4 | 2.402 (2) | P1—Ca2xiii | 3.1068 (14) |
Ca1—O2iii | 2.461 (3) | P1—Ca1xvi | 3.2160 (11) |
Ca1—O2iv | 2.461 (3) | P1—Ca1v | 3.2160 (11) |
Ca1—O2v | 2.461 (3) | P1—Ca2xi | 3.2714 (14) |
Ca1—O3vi | 2.769 (3) | P1—Ca2x | 3.4625 (14) |
Ca1—O3vii | 2.769 (4) | O2—Ca2x | 2.361 (4) |
Ca1—O3viii | 2.769 (3) | O2—Ca1v | 2.461 (3) |
Ca1—P1iii | 3.2160 (11) | O2—Ca1xvi | 2.461 (3) |
Ca1—P1iv | 3.2160 (11) | O3—Ca2xiii | 2.556 (3) |
Ca1—P1v | 3.2160 (11) | O3—Ca1xvi | 2.769 (3) |
Ca2—O3ix | 2.347 (3) | O4—Ca1xv | 2.402 (2) |
Ca2—O3 | 2.347 (3) | O4—Ca2xi | 2.693 (3) |
Ca2—O2x | 2.361 (4) | Cl1—Cl1xiv | 0.37 (4) |
Ca2—O1A | 2.3614 (10) | Cl1—Ca2xvii | 2.815 (11) |
Ca2—O1ix | 2.420 (6) | Cl1—Ca2xviii | 2.815 (11) |
Ca2—O1 | 2.420 (6) | Cl1—Ca2xiv | 3.034 (13) |
Ca2—O3xi | 2.556 (3) | Cl1—Ca2xiii | 3.034 (13) |
Ca2—O3xii | 2.556 (3) | Cl1—Ca2xi | 3.034 (13) |
Ca2—O4xiii | 2.693 (3) | O1—O1ix | 1.06 (6) |
Ca2—Cl1 | 2.815 (11) | O1—Ca2xvii | 2.420 (6) |
Ca2—Cl1ix | 2.815 (11) | O1—Ca2xviii | 2.420 (6) |
Ca2—Cl1xiv | 3.034 (13) | O1—H1 | 0.89 (2) |
Ca2—H1 | 2.755 (18) | O1—H1A | 0.45 (4) |
Ca2—H1A | 2.557 (8) | O1A—Ca2xvii | 2.3614 (10) |
P1—O3xv | 1.515 (3) | O1A—Ca2xviii | 2.3614 (10) |
P1—O3 | 1.515 (3) | O1A—H1A | 0.98 (2) |
O4i—Ca1—O4ii | 75.06 (9) | O3xi—Ca2—Cl1xiv | 65.23 (12) |
O4i—Ca1—O4 | 75.06 (9) | O3xii—Ca2—Cl1xiv | 100.91 (17) |
O4ii—Ca1—O4 | 75.06 (9) | O4xiii—Ca2—Cl1xiv | 102.46 (8) |
O4i—Ca1—O2iii | 92.31 (8) | Cl1—Ca2—Cl1xiv | 5.9 (7) |
O4ii—Ca1—O2iii | 154.20 (11) | Cl1ix—Ca2—Cl1xiv | 71.88 (5) |
O4—Ca1—O2iii | 123.99 (10) | O3ix—Ca2—H1 | 73.4 (6) |
O4i—Ca1—O2iv | 123.99 (10) | O3—Ca2—H1 | 132.8 (6) |
O4ii—Ca1—O2iv | 92.31 (8) | O2x—Ca2—H1 | 138.8 (4) |
O4—Ca1—O2iv | 154.20 (11) | O1A—Ca2—H1 | 31.0 (6) |
O2iii—Ca1—O2iv | 76.00 (9) | O1ix—Ca2—H1 | 43.6 (12) |
O4i—Ca1—O2v | 154.20 (11) | O1—Ca2—H1 | 18.4 (4) |
O4ii—Ca1—O2v | 123.99 (10) | O3xi—Ca2—H1 | 97.1 (3) |
O4—Ca1—O2v | 92.31 (8) | O3xii—Ca2—H1 | 67.9 (2) |
O2iii—Ca1—O2v | 76.00 (9) | O4xiii—Ca2—H1 | 103.75 (11) |
O2iv—Ca1—O2v | 76.00 (9) | Cl1—Ca2—H1 | 64.0 (7) |
O4i—Ca1—O3vi | 69.46 (9) | Cl1ix—Ca2—H1 | 2.0 (8) |
O4ii—Ca1—O3vi | 86.05 (9) | Cl1xiv—Ca2—H1 | 69.9 (7) |
O4—Ca1—O3vi | 143.07 (9) | O3ix—Ca2—H1A | 81.5 (4) |
O2iii—Ca1—O3vi | 68.35 (10) | O3—Ca2—H1A | 124.9 (4) |
O2iv—Ca1—O3vi | 55.17 (10) | O2x—Ca2—H1A | 144.2 (3) |
O2v—Ca1—O3vi | 124.37 (9) | O1A—Ca2—H1A | 22.6 (4) |
O4i—Ca1—O3vii | 86.05 (9) | O1ix—Ca2—H1A | 35.2 (8) |
O4ii—Ca1—O3vii | 143.07 (9) | O1—Ca2—H1A | 10.0 (8) |
O4—Ca1—O3vii | 69.46 (9) | O3xi—Ca2—H1A | 92.8 (2) |
O2iii—Ca1—O3vii | 55.17 (10) | O3xii—Ca2—H1A | 71.21 (19) |
O2iv—Ca1—O3vii | 124.37 (9) | O4xiii—Ca2—H1A | 104.83 (8) |
O2v—Ca1—O3vii | 68.35 (10) | Cl1—Ca2—H1A | 55.5 (5) |
O3vi—Ca1—O3vii | 116.90 (4) | Cl1ix—Ca2—H1A | 10.4 (5) |
O4i—Ca1—O3viii | 143.07 (9) | Cl1xiv—Ca2—H1A | 61.5 (5) |
O4ii—Ca1—O3viii | 69.46 (9) | H1—Ca2—H1A | 8.4 (8) |
O4—Ca1—O3viii | 86.05 (9) | O3xv—P1—O3 | 109.6 (2) |
O2iii—Ca1—O3viii | 124.37 (9) | O3xv—P1—O2 | 106.07 (16) |
O2iv—Ca1—O3viii | 68.35 (10) | O3—P1—O2 | 106.07 (16) |
O2v—Ca1—O3viii | 55.17 (10) | O3xv—P1—O4 | 111.87 (12) |
O3vi—Ca1—O3viii | 116.90 (4) | O3—P1—O4 | 111.87 (12) |
O3vii—Ca1—O3viii | 116.90 (4) | O2—P1—O4 | 111.06 (19) |
O4i—Ca1—P1iii | 92.49 (6) | O3xv—P1—Ca2xiii | 54.90 (12) |
O4ii—Ca1—P1iii | 166.71 (7) | O3—P1—Ca2xiii | 54.90 (12) |
O4—Ca1—P1iii | 97.52 (7) | O2—P1—Ca2xiii | 114.54 (14) |
O2iii—Ca1—P1iii | 27.48 (8) | O4—P1—Ca2xiii | 134.40 (13) |
O2iv—Ca1—P1iii | 98.63 (7) | O3xv—P1—Ca1xvi | 111.68 (11) |
O2v—Ca1—P1iii | 66.52 (8) | O3—P1—Ca1xvi | 59.33 (14) |
O3vi—Ca1—P1iii | 94.00 (6) | O2—P1—Ca1xvi | 47.71 (9) |
O3vii—Ca1—P1iii | 28.07 (6) | O4—P1—Ca1xvi | 135.68 (8) |
O3viii—Ca1—P1iii | 121.68 (6) | Ca2xiii—P1—Ca1xvi | 79.50 (3) |
O4i—Ca1—P1iv | 97.52 (7) | O3xv—P1—Ca1v | 59.33 (14) |
O4ii—Ca1—P1iv | 92.49 (6) | O3—P1—Ca1v | 111.68 (11) |
O4—Ca1—P1iv | 166.71 (7) | O2—P1—Ca1v | 47.71 (9) |
O2iii—Ca1—P1iv | 66.52 (8) | O4—P1—Ca1v | 135.68 (8) |
O2iv—Ca1—P1iv | 27.48 (8) | Ca2xiii—P1—Ca1v | 79.50 (3) |
O2v—Ca1—P1iv | 98.63 (7) | Ca1xvi—P1—Ca1v | 65.12 (4) |
O3vi—Ca1—P1iv | 28.07 (6) | O3xv—P1—Ca2xi | 81.74 (14) |
O3vii—Ca1—P1iv | 121.68 (6) | O3—P1—Ca2xi | 81.74 (14) |
O3viii—Ca1—P1iv | 94.00 (6) | O2—P1—Ca2xi | 165.73 (14) |
P1iii—Ca1—P1iv | 93.76 (3) | O4—P1—Ca2xi | 54.68 (12) |
O4i—Ca1—P1v | 166.71 (7) | Ca2xiii—P1—Ca2xi | 79.72 (4) |
O4ii—Ca1—P1v | 97.52 (7) | Ca1xvi—P1—Ca2xi | 141.00 (3) |
O4—Ca1—P1v | 92.49 (6) | Ca1v—P1—Ca2xi | 141.00 (3) |
O2iii—Ca1—P1v | 98.63 (7) | O3xv—P1—Ca2x | 120.94 (14) |
O2iv—Ca1—P1v | 66.52 (8) | O3—P1—Ca2x | 120.94 (14) |
O2v—Ca1—P1v | 27.48 (8) | O4—P1—Ca2x | 76.66 (12) |
O3vi—Ca1—P1v | 121.68 (6) | Ca2xiii—P1—Ca2x | 148.94 (4) |
O3vii—Ca1—P1v | 94.00 (6) | Ca1xvi—P1—Ca2x | 74.43 (2) |
O3viii—Ca1—P1v | 28.07 (6) | Ca1v—P1—Ca2x | 74.43 (2) |
P1iii—Ca1—P1v | 93.76 (3) | Ca2xi—P1—Ca2x | 131.34 (4) |
P1iv—Ca1—P1v | 93.76 (3) | P1—O2—Ca2x | 124.06 (19) |
O3ix—Ca2—O3 | 139.16 (18) | P1—O2—Ca1v | 104.80 (13) |
O3ix—Ca2—O2x | 85.61 (8) | Ca2x—O2—Ca1v | 113.98 (11) |
O3—Ca2—O2x | 85.61 (8) | P1—O2—Ca1xvi | 104.80 (13) |
O3ix—Ca2—O1A | 103.30 (9) | Ca2x—O2—Ca1xvi | 113.98 (11) |
O3—Ca2—O1A | 103.30 (9) | Ca1v—O2—Ca1xvi | 89.39 (12) |
O2x—Ca2—O1A | 151.42 (9) | P1—O3—Ca2 | 142.31 (14) |
O3ix—Ca2—O1ix | 115.4 (6) | P1—O3—Ca2xiii | 96.10 (14) |
O3—Ca2—O1ix | 91.1 (6) | Ca2—O3—Ca2xiii | 116.46 (11) |
O2x—Ca2—O1ix | 149.0 (3) | P1—O3—Ca1xvi | 92.60 (15) |
O1A—Ca2—O1ix | 12.6 (7) | Ca2—O3—Ca1xvi | 100.14 (12) |
O3ix—Ca2—O1 | 91.1 (6) | Ca2xiii—O3—Ca1xvi | 98.74 (9) |
O3—Ca2—O1 | 115.4 (6) | P1—O4—Ca1xv | 130.28 (8) |
O2x—Ca2—O1 | 149.0 (3) | P1—O4—Ca1 | 130.28 (8) |
O1A—Ca2—O1 | 12.6 (7) | Ca1xv—O4—Ca1 | 90.60 (11) |
O1ix—Ca2—O1 | 25.2 (13) | P1—O4—Ca2xi | 97.60 (14) |
O3ix—Ca2—O3xi | 135.56 (10) | Ca1xv—O4—Ca2xi | 100.90 (9) |
O3—Ca2—O3xi | 78.84 (6) | Ca1—O4—Ca2xi | 100.90 (9) |
O2x—Ca2—O3xi | 73.57 (10) | Cl1xiv—Cl1—Ca2 | 123.0 (4) |
O1A—Ca2—O3xi | 81.51 (8) | Cl1xiv—Cl1—Ca2xvii | 123.0 (3) |
O1ix—Ca2—O3xi | 75.5 (3) | Ca2—Cl1—Ca2xvii | 93.2 (5) |
O1—Ca2—O3xi | 87.8 (3) | Cl1xiv—Cl1—Ca2xviii | 123.0 (4) |
O3ix—Ca2—O3xii | 78.84 (6) | Ca2—Cl1—Ca2xviii | 93.2 (5) |
O3—Ca2—O3xii | 135.56 (10) | Ca2xvii—Cl1—Ca2xviii | 93.2 (5) |
O2x—Ca2—O3xii | 73.57 (10) | Cl1xiv—Cl1—Ca2xiv | 51.1 (3) |
O1A—Ca2—O3xii | 81.51 (8) | Ca2—Cl1—Ca2xiv | 174.1 (6) |
O1ix—Ca2—O3xii | 87.8 (3) | Ca2xvii—Cl1—Ca2xiv | 90.88 (5) |
O1—Ca2—O3xii | 75.5 (3) | Ca2xviii—Cl1—Ca2xiv | 90.88 (5) |
O3xi—Ca2—O3xii | 57.92 (12) | Cl1xiv—Cl1—Ca2xiii | 51.1 (3) |
O3ix—Ca2—O4xiii | 71.59 (8) | Ca2—Cl1—Ca2xiii | 90.88 (5) |
O3—Ca2—O4xiii | 71.59 (8) | Ca2xvii—Cl1—Ca2xiii | 174.1 (6) |
O2x—Ca2—O4xiii | 102.48 (11) | Ca2xviii—Cl1—Ca2xiii | 90.88 (5) |
O1A—Ca2—O4xiii | 106.09 (7) | Ca2xiv—Cl1—Ca2xiii | 84.7 (4) |
O1ix—Ca2—O4xiii | 105.69 (8) | Cl1xiv—Cl1—Ca2xi | 51.1 (3) |
O1—Ca2—O4xiii | 105.69 (8) | Ca2—Cl1—Ca2xi | 90.88 (5) |
O3xi—Ca2—O4xiii | 150.41 (7) | Ca2xvii—Cl1—Ca2xi | 90.88 (5) |
O3xii—Ca2—O4xiii | 150.41 (7) | Ca2xviii—Cl1—Ca2xi | 174.1 (6) |
O3ix—Ca2—Cl1 | 134.7 (3) | Ca2xiv—Cl1—Ca2xi | 84.7 (4) |
O3—Ca2—Cl1 | 71.5 (3) | Ca2xiii—Cl1—Ca2xi | 84.7 (4) |
O2x—Ca2—Cl1 | 137.5 (3) | O1ix—O1—Ca2xvii | 77.4 (7) |
O1A—Ca2—Cl1 | 33.0 (4) | O1ix—O1—Ca2 | 77.4 (7) |
O1ix—Ca2—Cl1 | 20.4 (8) | Ca2xvii—O1—Ca2 | 115.4 (5) |
O1—Ca2—Cl1 | 45.6 (7) | O1ix—O1—Ca2xviii | 77.4 (7) |
O3xi—Ca2—Cl1 | 67.21 (14) | Ca2xvii—O1—Ca2xviii | 115.4 (5) |
O3xii—Ca2—Cl1 | 98.03 (19) | Ca2—O1—Ca2xviii | 115.4 (5) |
O4xiii—Ca2—Cl1 | 103.45 (8) | O1ix—O1—H1 | 180.00 (3) |
O3ix—Ca2—Cl1ix | 71.5 (3) | Ca2xvii—O1—H1 | 102.6 (7) |
O3—Ca2—Cl1ix | 134.7 (3) | Ca2—O1—H1 | 102.6 (6) |
O2x—Ca2—Cl1ix | 137.5 (3) | Ca2xviii—O1—H1 | 102.6 (7) |
O1A—Ca2—Cl1ix | 33.0 (4) | O1ix—O1—H1A | 180.00 (2) |
O1ix—Ca2—Cl1ix | 45.6 (7) | Ca2xvii—O1—H1A | 102.6 (7) |
O1—Ca2—Cl1ix | 20.4 (8) | Ca2—O1—H1A | 102.6 (7) |
O3xi—Ca2—Cl1ix | 98.03 (19) | Ca2xviii—O1—H1A | 102.6 (7) |
O3xii—Ca2—Cl1ix | 67.21 (14) | Ca2—O1A—Ca2xvii | 120 |
O4xiii—Ca2—Cl1ix | 103.45 (8) | Ca2—O1A—Ca2xviii | 120 |
Cl1—Ca2—Cl1ix | 66.0 (7) | Ca2xvii—O1A—Ca2xviii | 120 |
O3ix—Ca2—Cl1xiv | 140.1 (3) | Ca2—O1A—H1 | 90.000 (9) |
O3—Ca2—Cl1xiv | 65.8 (3) | Ca2xvii—O1A—H1 | 90.000 (7) |
O2x—Ca2—Cl1xiv | 133.1 (2) | Ca2xviii—O1A—H1 | 90.0000 (10) |
O1A—Ca2—Cl1xiv | 38.9 (3) | Ca2—O1A—H1A | 90.000 (7) |
O1ix—Ca2—Cl1xiv | 26.3 (7) | Ca2xvii—O1A—H1A | 90.000 (6) |
O1—Ca2—Cl1xiv | 51.5 (8) | Ca2xviii—O1A—H1A | 90.0000 (10) |
O3xv—P1—O2—Ca2x | −121.75 (11) | P1v—Ca1—O4—Ca1xv | −136.21 (7) |
O3—P1—O2—Ca2x | 121.75 (11) | O4i—Ca1—O4—Ca2xi | −62.14 (12) |
O4—P1—O2—Ca2x | 0 | O4ii—Ca1—O4—Ca2xi | −140.31 (10) |
Ca2xiii—P1—O2—Ca2x | 180 | O2iii—Ca1—O4—Ca2xi | 20.42 (13) |
Ca1xvi—P1—O2—Ca2x | 133.33 (9) | O2iv—Ca1—O4—Ca2xi | 156.83 (17) |
Ca1v—P1—O2—Ca2x | −133.33 (9) | O2v—Ca1—O4—Ca2xi | 95.06 (10) |
Ca2xi—P1—O2—Ca2x | 0 | O3vi—Ca1—O4—Ca2xi | −78.58 (15) |
O3xv—P1—O2—Ca1v | 11.58 (16) | O3vii—Ca1—O4—Ca2xi | 29.23 (7) |
O3—P1—O2—Ca1v | −104.92 (12) | O3viii—Ca1—O4—Ca2xi | 149.90 (8) |
O4—P1—O2—Ca1v | 133.33 (9) | P1iii—Ca1—O4—Ca2xi | 28.44 (7) |
Ca2xiii—P1—O2—Ca1v | −46.67 (9) | P1iv—Ca1—O4—Ca2xi | −119.4 (3) |
Ca1xvi—P1—O2—Ca1v | −93.35 (17) | P1v—Ca1—O4—Ca2xi | 122.56 (6) |
Ca2xi—P1—O2—Ca1v | 133.33 (9) | O3ix—Ca2—Cl1—Cl1xiv | 158.35 (18) |
Ca2x—P1—O2—Ca1v | 133.33 (9) | O3—Ca2—Cl1—Cl1xiv | 16.06 (8) |
O3xv—P1—O2—Ca1xvi | 104.92 (12) | O2x—Ca2—Cl1—Cl1xiv | −45.0 (3) |
O3—P1—O2—Ca1xvi | −11.58 (16) | O1A—Ca2—Cl1—Cl1xiv | 180.000 (11) |
O4—P1—O2—Ca1xvi | −133.33 (9) | O1ix—Ca2—Cl1—Cl1xiv | 180.000 (12) |
Ca2xiii—P1—O2—Ca1xvi | 46.67 (9) | O1—Ca2—Cl1—Cl1xiv | 180.000 (10) |
Ca1v—P1—O2—Ca1xvi | 93.35 (17) | O3xi—Ca2—Cl1—Cl1xiv | −69.30 (15) |
Ca2xi—P1—O2—Ca1xvi | −133.33 (9) | O3xii—Ca2—Cl1—Cl1xiv | −119.43 (8) |
Ca2x—P1—O2—Ca1xvi | −133.33 (9) | O4xiii—Ca2—Cl1—Cl1xiv | 81.08 (8) |
O3xv—P1—O3—Ca2 | 145.53 (19) | Cl1ix—Ca2—Cl1—Cl1xiv | 180.000 (10) |
O2—P1—O3—Ca2 | −100.4 (3) | O3ix—Ca2—Cl1—Ca2xvii | −68.34 (18) |
O4—P1—O3—Ca2 | 20.9 (4) | O3—Ca2—Cl1—Ca2xvii | 149.4 (3) |
Ca2xiii—P1—O3—Ca2 | 150.6 (4) | O2x—Ca2—Cl1—Ca2xvii | 88.3 (6) |
Ca1xvi—P1—O3—Ca2 | −110.3 (4) | O1A—Ca2—Cl1—Ca2xvii | −46.7 (3) |
Ca1v—P1—O3—Ca2 | −150.7 (3) | O1ix—Ca2—Cl1—Ca2xvii | −46.7 (3) |
Ca2xi—P1—O3—Ca2 | 67.4 (3) | O1—Ca2—Cl1—Ca2xvii | −46.7 (3) |
Ca2x—P1—O3—Ca2 | −66.3 (4) | O3xi—Ca2—Cl1—Ca2xvii | 64.01 (15) |
O3xv—P1—O3—Ca2xiii | −5.1 (3) | O3xii—Ca2—Cl1—Ca2xvii | 13.9 (3) |
O2—P1—O3—Ca2xiii | 109.02 (15) | O4xiii—Ca2—Cl1—Ca2xvii | −145.61 (19) |
O4—P1—O3—Ca2xiii | −129.75 (14) | Cl1ix—Ca2—Cl1—Ca2xvii | −46.7 (3) |
Ca1xvi—P1—O3—Ca2xiii | 99.08 (10) | Cl1xiv—Ca2—Cl1—Ca2xvii | 133.3 (3) |
Ca1v—P1—O3—Ca2xiii | 58.73 (14) | O3ix—Ca2—Cl1—Ca2xviii | 25.0 (4) |
Ca2xi—P1—O3—Ca2xiii | −83.21 (10) | O3—Ca2—Cl1—Ca2xviii | −117.3 (2) |
Ca2x—P1—O3—Ca2xiii | 143.07 (7) | O2x—Ca2—Cl1—Ca2xviii | −178.33 (11) |
O3xv—P1—O3—Ca1xvi | −104.2 (2) | O1A—Ca2—Cl1—Ca2xviii | 46.7 (3) |
O2—P1—O3—Ca1xvi | 9.94 (15) | O1ix—Ca2—Cl1—Ca2xviii | 46.7 (3) |
O4—P1—O3—Ca1xvi | 131.17 (13) | O1—Ca2—Cl1—Ca2xviii | 46.7 (3) |
Ca2xiii—P1—O3—Ca1xvi | −99.08 (10) | O3xi—Ca2—Cl1—Ca2xviii | 157.4 (4) |
Ca1v—P1—O3—Ca1xvi | −40.35 (12) | O3xii—Ca2—Cl1—Ca2xviii | 107.3 (2) |
Ca2xi—P1—O3—Ca1xvi | 177.71 (8) | O4xiii—Ca2—Cl1—Ca2xviii | −52.2 (4) |
Ca2x—P1—O3—Ca1xvi | 43.99 (11) | Cl1ix—Ca2—Cl1—Ca2xviii | 46.7 (3) |
O3ix—Ca2—O3—P1 | 110.7 (3) | Cl1xiv—Ca2—Cl1—Ca2xviii | −133.3 (3) |
O2x—Ca2—O3—P1 | 32.6 (4) | O3ix—Ca2—Cl1—Ca2xiii | 116.0 (4) |
O1A—Ca2—O3—P1 | −119.9 (3) | O3—Ca2—Cl1—Ca2xiii | −26.3 (2) |
O1ix—Ca2—O3—P1 | −116.5 (4) | O2x—Ca2—Cl1—Ca2xiii | −87.40 (12) |
O1—Ca2—O3—P1 | −123.6 (4) | O1A—Ca2—Cl1—Ca2xiii | 137.6 (2) |
O3xi—Ca2—O3—P1 | −41.5 (4) | O1ix—Ca2—Cl1—Ca2xiii | 137.6 (2) |
O3xii—Ca2—O3—P1 | −28.5 (5) | O1—Ca2—Cl1—Ca2xiii | 137.6 (2) |
O4xiii—Ca2—O3—P1 | 137.3 (4) | O3xi—Ca2—Cl1—Ca2xiii | −111.7 (4) |
Cl1—Ca2—O3—P1 | −111.0 (4) | O3xii—Ca2—Cl1—Ca2xiii | −161.81 (19) |
Cl1ix—Ca2—O3—P1 | −131.8 (3) | O4xiii—Ca2—Cl1—Ca2xiii | 38.7 (3) |
Cl1xiv—Ca2—O3—P1 | −109.2 (4) | Cl1ix—Ca2—Cl1—Ca2xiii | 137.6 (2) |
O3ix—Ca2—O3—Ca2xiii | −102.3 (2) | Cl1xiv—Ca2—Cl1—Ca2xiii | −42.4 (2) |
O2x—Ca2—O3—Ca2xiii | 179.59 (15) | O3ix—Ca2—Cl1—Ca2xi | −159.27 (15) |
O1A—Ca2—O3—Ca2xiii | 27.10 (15) | O3—Ca2—Cl1—Ca2xi | 58.4 (3) |
O1ix—Ca2—O3—Ca2xiii | 30.5 (2) | O2x—Ca2—Cl1—Ca2xi | −2.6 (5) |
O1—Ca2—O3—Ca2xiii | 23.4 (3) | O1A—Ca2—Cl1—Ca2xi | −137.6 (2) |
O3xi—Ca2—O3—Ca2xiii | 105.49 (8) | O1ix—Ca2—Cl1—Ca2xi | −137.6 (2) |
O3xii—Ca2—O3—Ca2xiii | 118.50 (8) | O1—Ca2—Cl1—Ca2xi | −137.6 (2) |
O4xiii—Ca2—O3—Ca2xiii | −75.70 (13) | O3xi—Ca2—Cl1—Ca2xi | −26.92 (11) |
Cl1—Ca2—O3—Ca2xiii | 36.00 (15) | O3xii—Ca2—Cl1—Ca2xi | −77.1 (3) |
Cl1ix—Ca2—O3—Ca2xiii | 15.2 (3) | O4xiii—Ca2—Cl1—Ca2xi | 123.45 (15) |
Cl1xiv—Ca2—O3—Ca2xiii | 37.80 (14) | Cl1ix—Ca2—Cl1—Ca2xi | −137.6 (2) |
O3ix—Ca2—O3—Ca1xvi | 2.9 (2) | Cl1xiv—Ca2—Cl1—Ca2xi | 42.4 (2) |
O2x—Ca2—O3—Ca1xvi | −75.26 (10) | O3ix—Ca2—O1—O1ix | 164.79 (7) |
O1A—Ca2—O3—Ca1xvi | 132.26 (7) | O3—Ca2—O1—O1ix | 16.88 (12) |
O1ix—Ca2—O3—Ca1xvi | 135.63 (19) | O2x—Ca2—O1—O1ix | −111.8 (10) |
O1—Ca2—O3—Ca1xvi | 128.5 (2) | O1A—Ca2—O1—O1ix | 0.000 (11) |
O3xi—Ca2—O3—Ca1xvi | −149.35 (9) | O3xi—Ca2—O1—O1ix | −59.66 (6) |
O3xii—Ca2—O3—Ca1xvi | −136.35 (17) | O3xii—Ca2—O1—O1ix | −117.05 (17) |
O4xiii—Ca2—O3—Ca1xvi | 29.46 (8) | O4xiii—Ca2—O1—O1ix | 93.60 (19) |
Cl1—Ca2—O3—Ca1xvi | 141.16 (13) | Cl1—Ca2—O1—O1ix | 0.000 (6) |
Cl1ix—Ca2—O3—Ca1xvi | 120.3 (2) | Cl1ix—Ca2—O1—O1ix | 180.000 (9) |
Cl1xiv—Ca2—O3—Ca1xvi | 142.95 (13) | Cl1xiv—Ca2—O1—O1ix | 0.000 (3) |
O3xv—P1—O4—Ca1xv | −173.0 (2) | O3ix—Ca2—O1—Ca2xvii | −125.9 (10) |
O3—P1—O4—Ca1xv | −49.6 (3) | O3—Ca2—O1—Ca2xvii | 86.2 (9) |
O2—P1—O4—Ca1xv | 68.70 (19) | O2x—Ca2—O1—Ca2xvii | −43 (2) |
Ca2xiii—P1—O4—Ca1xv | −111.30 (19) | O1A—Ca2—O1—Ca2xvii | 69.3 (10) |
Ca1xvi—P1—O4—Ca1xv | 18.3 (3) | O1ix—Ca2—O1—Ca2xvii | 69.3 (10) |
Ca1v—P1—O4—Ca1xv | 119.08 (9) | O3xi—Ca2—O1—Ca2xvii | 9.6 (10) |
Ca2xi—P1—O4—Ca1xv | −111.30 (19) | O3xii—Ca2—O1—Ca2xvii | −47.7 (8) |
Ca2x—P1—O4—Ca1xv | 68.70 (19) | O4xiii—Ca2—O1—Ca2xvii | 162.9 (8) |
O3xv—P1—O4—Ca1 | 49.6 (3) | Cl1—Ca2—O1—Ca2xvii | 69.3 (10) |
O3—P1—O4—Ca1 | 173.0 (2) | Cl1ix—Ca2—O1—Ca2xvii | −110.7 (10) |
O2—P1—O4—Ca1 | −68.70 (19) | Cl1xiv—Ca2—O1—Ca2xvii | 69.3 (10) |
Ca2xiii—P1—O4—Ca1 | 111.30 (19) | O3ix—Ca2—O1—Ca2xviii | 95.5 (10) |
Ca1xvi—P1—O4—Ca1 | −119.08 (9) | O3—Ca2—O1—Ca2xviii | −52.4 (11) |
Ca1v—P1—O4—Ca1 | −18.3 (3) | O2x—Ca2—O1—Ca2xviii | 178.87 (9) |
Ca2xi—P1—O4—Ca1 | 111.30 (19) | O1A—Ca2—O1—Ca2xviii | −69.3 (10) |
Ca2x—P1—O4—Ca1 | −68.70 (19) | O1ix—Ca2—O1—Ca2xviii | −69.3 (10) |
O3xv—P1—O4—Ca2xi | −61.70 (16) | O3xi—Ca2—O1—Ca2xviii | −129.0 (10) |
O3—P1—O4—Ca2xi | 61.70 (16) | O3xii—Ca2—O1—Ca2xviii | 173.6 (11) |
O2—P1—O4—Ca2xi | 180 | O4xiii—Ca2—O1—Ca2xviii | 24.3 (12) |
Ca2xiii—P1—O4—Ca2xi | 0 | Cl1—Ca2—O1—Ca2xviii | −69.3 (10) |
Ca1xvi—P1—O4—Ca2xi | 129.62 (11) | Cl1ix—Ca2—O1—Ca2xviii | 110.7 (10) |
Ca1v—P1—O4—Ca2xi | −129.62 (11) | Cl1xiv—Ca2—O1—Ca2xviii | −69.3 (10) |
Ca2x—P1—O4—Ca2xi | 180 | O3ix—Ca2—O1A—Ca2xvii | −105.64 (7) |
O4i—Ca1—O4—P1 | −172.0 (3) | O3—Ca2—O1A—Ca2xvii | 105.64 (7) |
O4ii—Ca1—O4—P1 | 109.8 (3) | O2x—Ca2—O1A—Ca2xvii | 0 |
O2iii—Ca1—O4—P1 | −89.4 (2) | O1ix—Ca2—O1A—Ca2xvii | 90 |
O2iv—Ca1—O4—P1 | 47.0 (3) | O1—Ca2—O1A—Ca2xvii | −90 |
O2v—Ca1—O4—P1 | −14.8 (2) | O3xi—Ca2—O1A—Ca2xvii | 29.31 (6) |
O3vi—Ca1—O4—P1 | 171.56 (15) | O3xii—Ca2—O1A—Ca2xvii | −29.31 (6) |
O3vii—Ca1—O4—P1 | −80.6 (2) | O4xiii—Ca2—O1A—Ca2xvii | 180 |
O3viii—Ca1—O4—P1 | 40.0 (2) | Cl1—Ca2—O1A—Ca2xvii | 90 |
P1iii—Ca1—O4—P1 | −81.4 (2) | Cl1ix—Ca2—O1A—Ca2xvii | −90 |
P1iv—Ca1—O4—P1 | 130.7 (2) | Cl1xiv—Ca2—O1A—Ca2xvii | 90 |
P1v—Ca1—O4—P1 | 12.7 (2) | O3ix—Ca2—O1A—Ca2xviii | 74.36 (7) |
O4i—Ca1—O4—Ca1xv | 39.09 (13) | O3—Ca2—O1A—Ca2xviii | −74.36 (7) |
O4ii—Ca1—O4—Ca1xv | −39.09 (13) | O2x—Ca2—O1A—Ca2xviii | 180 |
O2iii—Ca1—O4—Ca1xv | 121.64 (10) | O1ix—Ca2—O1A—Ca2xviii | −90 |
O2iv—Ca1—O4—Ca1xv | −101.95 (19) | O1—Ca2—O1A—Ca2xviii | 90 |
O2v—Ca1—O4—Ca1xv | −163.72 (10) | O3xi—Ca2—O1A—Ca2xviii | −150.69 (6) |
O3vi—Ca1—O4—Ca1xv | 22.64 (19) | O3xii—Ca2—O1A—Ca2xviii | 150.69 (6) |
O3vii—Ca1—O4—Ca1xv | 130.45 (11) | O4xiii—Ca2—O1A—Ca2xviii | 0 |
O3viii—Ca1—O4—Ca1xv | −108.88 (9) | Cl1—Ca2—O1A—Ca2xviii | −90 |
P1iii—Ca1—O4—Ca1xv | 129.66 (7) | Cl1ix—Ca2—O1A—Ca2xviii | 90 |
P1iv—Ca1—O4—Ca1xv | −18.2 (4) | Cl1xiv—Ca2—O1A—Ca2xviii | −90 |
Symmetry codes: (i) −x+y+1, −x+1, z; (ii) −y+1, x−y, z; (iii) x−y+1, x, −z+2; (iv) y, −x+y, −z+2; (v) −x+1, −y+1, −z+2; (vi) y, −x+y, z+1/2; (vii) x−y+1, x, z+1/2; (viii) −x+1, −y+1, z+1/2; (ix) x, y, −z+1/2; (x) −x+1, −y+1, −z+1; (xi) x−y+1, x, −z+1; (xii) x−y+1, x, z−1/2; (xiii) y, −x+y+1, −z+1; (xiv) −x+2, −y+2, −z+1; (xv) x, y, −z+3/2; (xvi) −x+1, −y+1, z−1/2; (xvii) −y+2, x−y+1, z; (xviii) −x+y+1, −x+2, z. |
3(O4P)·0.18(Cl)·0.82(OH)·5(Ca) | Dx = 3.165 Mg m−3 |
Mr = 505.67 | Mo Kα radiation, λ = 0.7107 Å |
Trigonal, P63/m | Cell parameters from 1985 reflections |
Hall symbol: -P 6c | θ = 2.4–33.2° |
a = 9.4139 (2) Å | µ = 3.08 mm−1 |
c = 6.8679 (2) Å | T = 100 K |
V = 527.10 (2) Å3 | Prism, colourless |
Z = 2 | 0.20 × 0.17 × 0.02 mm |
F(000) = 503.2 |
BRUKER APPEX-II CCD diffractometer | 586 independent reflections |
Radiation source: fine-focus sealed tube | 545 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.019 |
ω and phi scans | θmax = 30.5°, θmin = 2.5° |
Absorption correction: multi-scan BRUKER SADABS | h = 13→13 |
Tmin = 0.745, Tmax = 1 | k = −13→13 |
2668 measured reflections | l = −9→9 |
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.039 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.086 | H atoms treated by a mixture of independent and constrained refinement |
S = 1.13 | w = 1/[σ2(Fo2) + (0.0246P)2 + 3.2518P] where P = (Fo2 + 2Fc2)/3 |
586 reflections | (Δ/σ)max = 0.004 |
48 parameters | Δρmax = 1.57 e Å−3 |
15 restraints | Δρmin = −1.29 e Å−3 |
3(O4P)·0.18(Cl)·0.82(OH)·5(Ca) | Z = 2 |
Mr = 505.67 | Mo Kα radiation |
Trigonal, P63/m | µ = 3.08 mm−1 |
a = 9.4139 (2) Å | T = 100 K |
c = 6.8679 (2) Å | 0.20 × 0.17 × 0.02 mm |
V = 527.10 (2) Å3 |
BRUKER APPEX-II CCD diffractometer | 586 independent reflections |
Absorption correction: multi-scan BRUKER SADABS | 545 reflections with I > 2σ(I) |
Tmin = 0.745, Tmax = 1 | Rint = 0.019 |
2668 measured reflections |
R[F2 > 2σ(F2)] = 0.039 | 15 restraints |
wR(F2) = 0.086 | H atoms treated by a mixture of independent and constrained refinement |
S = 1.13 | Δρmax = 1.57 e Å−3 |
586 reflections | Δρmin = −1.29 e Å−3 |
48 parameters |
Geometry. All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell s.u.'s are taken into account individually in the estimation of s.u.'s in distances, angles and torsion angles; correlations between s.u.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > 2σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Ca1 | 0.3333 | 0.6667 | 1.00177 (15) | 0.0094 (2) | |
Ca2 | 0.74535 (12) | 0.75446 (11) | 0.25 | 0.0127 (2) | |
P1 | 0.60148 (12) | 0.63123 (12) | 0.75 | 0.0058 (2) | |
O2 | 0.4125 (4) | 0.5336 (4) | 0.75 | 0.0234 (9) | |
O3 | 0.6516 (4) | 0.7387 (3) | 0.5691 (4) | 0.0290 (7) | |
O4 | 0.6725 (4) | 0.5152 (4) | 0.75 | 0.0087 (5) | |
Cl1 | 1 | 1 | 0.483 (4) | 0.014 | 0.090 (4) |
O1 | 1 | 1 | 0.174 (4) | 0.023 (2) | 0.236 (13) |
H1 | 1 | 1 | 0.044 (5) | 0.027* | 0.236 (13) |
O1A | 1 | 1 | 0.25 | 0.0194 (15) | 0.35 (3) |
H1A | 1 | 1 | 0.107 (3) | 0.023* | 0.173 (13) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Ca1 | 0.0110 (3) | 0.0110 (3) | 0.0060 (4) | 0.00552 (14) | 0 | 0 |
Ca2 | 0.0225 (5) | 0.0148 (4) | 0.0069 (4) | 0.0139 (4) | 0 | 0 |
P1 | 0.0079 (4) | 0.0067 (4) | 0.0042 (4) | 0.0048 (4) | 0 | 0 |
O2 | 0.0099 (14) | 0.0124 (15) | 0.051 (3) | 0.0081 (13) | 0 | 0 |
O3 | 0.060 (2) | 0.0265 (13) | 0.0178 (12) | 0.0347 (14) | 0.0241 (13) | 0.0157 (11) |
O4 | 0.0089 (12) | 0.0100 (13) | 0.0096 (14) | 0.0066 (11) | 0 | 0 |
Cl1 | 0.008 | 0.008 | 0.026 | 0.004 | 0 | 0 |
O1 | 0.020 (2) | 0.020 (2) | 0.028 (4) | 0.0101 (11) | 0 | 0 |
O1A | 0.0158 (16) | 0.0158 (16) | 0.027 (3) | 0.0079 (8) | 0 | 0 |
Ca1—O4i | 2.397 (2) | P1—O4 | 1.540 (3) |
Ca1—O4ii | 2.397 (2) | P1—O2 | 1.541 (4) |
Ca1—O4iii | 2.397 (2) | P1—Ca2xiii | 3.0993 (13) |
Ca1—O2iv | 2.459 (2) | P1—Ca1viii | 3.2117 (10) |
Ca1—O2v | 2.459 (2) | P1—Ca2xii | 3.2641 (13) |
Ca1—O2 | 2.459 (2) | P1—Ca2x | 3.4625 (14) |
Ca1—O3vi | 2.765 (3) | O2—Ca2x | 2.352 (4) |
Ca1—O3vii | 2.765 (3) | O2—Ca1viii | 2.459 (2) |
Ca1—O3viii | 2.765 (3) | O3—Ca2xiii | 2.549 (3) |
Ca1—P1v | 3.2117 (10) | O3—Ca1viii | 2.765 (3) |
Ca1—P1iv | 3.2117 (10) | O4—Ca1xv | 2.397 (2) |
Ca1—P1 | 3.2117 (10) | O4—Ca1iii | 2.397 (2) |
Ca2—O3ix | 2.340 (3) | O4—Ca2xii | 2.680 (3) |
Ca2—O3 | 2.340 (3) | Cl1—Cl1xiv | 0.23 (5) |
Ca2—O2x | 2.352 (4) | Cl1—Ca2xvi | 2.849 (15) |
Ca2—O1A | 2.3555 (10) | Cl1—Ca2xvii | 2.849 (15) |
Ca2—O1ix | 2.412 (7) | Cl1—Ca2xiv | 2.984 (17) |
Ca2—O1 | 2.412 (7) | Cl1—Ca2xii | 2.984 (17) |
Ca2—O3xi | 2.549 (3) | Cl1—Ca2xiii | 2.984 (17) |
Ca2—O3xii | 2.549 (3) | O1—O1ix | 1.04 (6) |
Ca2—O4xiii | 2.680 (3) | O1—Ca2xvi | 2.412 (6) |
Ca2—Cl1 | 2.849 (15) | O1—Ca2xvii | 2.412 (6) |
Ca2—Cl1ix | 2.849 (15) | O1—H1 | 0.89 (2) |
Ca2—Cl1xiv | 2.984 (17) | O1—H1A | 0.47 (4) |
Ca2—H1 | 2.747 (19) | O1A—Ca2xvi | 2.3555 (10) |
Ca2—H1A | 2.553 (8) | O1A—Ca2xvii | 2.3555 (10) |
P1—O3viii | 1.520 (3) | O1A—H1A | 0.99 (2) |
P1—O3 | 1.520 (3) | ||
O4i—Ca1—O4ii | 75.01 (8) | O3xi—Ca2—Cl1xiv | 100.6 (2) |
O4i—Ca1—O4iii | 75.01 (8) | O3xii—Ca2—Cl1xiv | 65.47 (15) |
O4ii—Ca1—O4iii | 75.01 (8) | O4xiii—Ca2—Cl1xiv | 102.75 (9) |
O4i—Ca1—O2iv | 92.34 (8) | Cl1—Ca2—Cl1xiv | 3.7 (9) |
O4ii—Ca1—O2iv | 154.25 (10) | Cl1ix—Ca2—Cl1xiv | 72.09 (4) |
O4iii—Ca1—O2iv | 123.96 (10) | O3ix—Ca2—H1 | 73.4 (6) |
O4i—Ca1—O2v | 123.96 (10) | O3—Ca2—H1 | 132.7 (6) |
O4ii—Ca1—O2v | 92.34 (8) | O2x—Ca2—H1 | 138.8 (5) |
O4iii—Ca1—O2v | 154.25 (10) | O1A—Ca2—H1 | 31.0 (7) |
O2iv—Ca1—O2v | 76.03 (9) | O1ix—Ca2—H1 | 43.4 (13) |
O4i—Ca1—O2 | 154.25 (11) | O1—Ca2—H1 | 18.5 (4) |
O4ii—Ca1—O2 | 123.96 (10) | O3xi—Ca2—H1 | 67.9 (3) |
O4iii—Ca1—O2 | 92.34 (8) | O3xii—Ca2—H1 | 97.2 (3) |
O2iv—Ca1—O2 | 76.03 (9) | O4xiii—Ca2—H1 | 103.87 (11) |
O2v—Ca1—O2 | 76.03 (9) | Cl1—Ca2—H1 | 65.2 (8) |
O4i—Ca1—O3vi | 69.14 (8) | Cl1ix—Ca2—H1 | 3.2 (8) |
O4ii—Ca1—O3vi | 86.30 (9) | Cl1xiv—Ca2—H1 | 68.9 (8) |
O4iii—Ca1—O3vi | 142.80 (8) | O3ix—Ca2—H1A | 81.3 (4) |
O2iv—Ca1—O3vi | 68.13 (10) | O3—Ca2—H1A | 124.9 (4) |
O2v—Ca1—O3vi | 55.51 (9) | O2x—Ca2—H1A | 144.1 (3) |
O2—Ca1—O3vi | 124.55 (9) | O1A—Ca2—H1A | 22.7 (4) |
O4i—Ca1—O3vii | 86.30 (9) | O1ix—Ca2—H1A | 35.2 (8) |
O4ii—Ca1—O3vii | 142.80 (9) | O1—Ca2—H1A | 10.2 (8) |
O4iii—Ca1—O3vii | 69.14 (8) | O3xi—Ca2—H1A | 71.1 (2) |
O2iv—Ca1—O3vii | 55.51 (9) | O3xii—Ca2—H1A | 93.0 (2) |
O2v—Ca1—O3vii | 124.55 (9) | O4xiii—Ca2—H1A | 104.95 (8) |
O2—Ca1—O3vii | 68.13 (10) | Cl1—Ca2—H1A | 56.9 (6) |
O3vi—Ca1—O3vii | 116.97 (4) | Cl1ix—Ca2—H1A | 11.5 (6) |
O4i—Ca1—O3viii | 142.80 (9) | Cl1xiv—Ca2—H1A | 60.6 (6) |
O4ii—Ca1—O3viii | 69.14 (8) | H1—Ca2—H1A | 8.3 (8) |
O4iii—Ca1—O3viii | 86.30 (9) | O3viii—P1—O3 | 109.6 (2) |
O2iv—Ca1—O3viii | 124.55 (9) | O3viii—P1—O4 | 111.81 (12) |
O2v—Ca1—O3viii | 68.13 (10) | O3—P1—O4 | 111.81 (12) |
O2—Ca1—O3viii | 55.51 (9) | O3viii—P1—O2 | 106.19 (16) |
O3vi—Ca1—O3viii | 116.97 (4) | O3—P1—O2 | 106.19 (16) |
O3vii—Ca1—O3viii | 116.97 (4) | O4—P1—O2 | 110.98 (18) |
O4i—Ca1—P1v | 97.35 (7) | O3viii—P1—Ca2xiii | 54.89 (11) |
O4ii—Ca1—P1v | 92.71 (6) | O3—P1—Ca2xiii | 54.89 (11) |
O4iii—Ca1—P1v | 166.78 (6) | O4—P1—Ca2xiii | 134.18 (13) |
O2iv—Ca1—P1v | 66.32 (8) | O2—P1—Ca2xiii | 114.84 (13) |
O2v—Ca1—P1v | 27.68 (8) | O3viii—P1—Ca1viii | 111.68 (11) |
O2—Ca1—P1v | 98.72 (7) | O3—P1—Ca1viii | 59.32 (13) |
O3vi—Ca1—P1v | 28.23 (5) | O4—P1—Ca1viii | 135.75 (8) |
O3vii—Ca1—P1v | 121.82 (6) | O2—P1—Ca1viii | 47.86 (9) |
O3viii—Ca1—P1v | 93.97 (6) | Ca2xiii—P1—Ca1viii | 79.58 (3) |
O4i—Ca1—P1iv | 92.71 (6) | O3viii—P1—Ca1 | 59.32 (13) |
O4ii—Ca1—P1iv | 166.78 (6) | O3—P1—Ca1 | 111.68 (11) |
O4iii—Ca1—P1iv | 97.35 (7) | O4—P1—Ca1 | 135.75 (8) |
O2iv—Ca1—P1iv | 27.68 (8) | O2—P1—Ca1 | 47.86 (9) |
O2v—Ca1—P1iv | 98.72 (7) | Ca2xiii—P1—Ca1 | 79.58 (3) |
O2—Ca1—P1iv | 66.32 (8) | Ca1viii—P1—Ca1 | 65.15 (4) |
O3vi—Ca1—P1iv | 93.97 (6) | O3viii—P1—Ca2xii | 81.78 (13) |
O3vii—Ca1—P1iv | 28.23 (5) | O3—P1—Ca2xii | 81.78 (13) |
O3viii—Ca1—P1iv | 121.82 (6) | O4—P1—Ca2xii | 54.47 (12) |
P1v—Ca1—P1iv | 93.74 (3) | O2—P1—Ca2xii | 165.45 (14) |
O4i—Ca1—P1 | 166.78 (6) | Ca2xiii—P1—Ca2xii | 79.71 (4) |
O4ii—Ca1—P1 | 97.35 (7) | Ca1viii—P1—Ca2xii | 141.03 (3) |
O4iii—Ca1—P1 | 92.71 (6) | Ca1—P1—Ca2xii | 141.03 (3) |
O2iv—Ca1—P1 | 98.72 (7) | O3viii—P1—Ca2x | 120.93 (14) |
O2v—Ca1—P1 | 66.32 (8) | O3—P1—Ca2x | 120.93 (14) |
O2—Ca1—P1 | 27.68 (8) | O4—P1—Ca2x | 76.84 (12) |
O3vi—Ca1—P1 | 121.82 (6) | Ca2xiii—P1—Ca2x | 148.98 (4) |
O3vii—Ca1—P1 | 93.97 (6) | Ca1viii—P1—Ca2x | 74.39 (2) |
O3viii—Ca1—P1 | 28.23 (5) | Ca1—P1—Ca2x | 74.39 (2) |
P1v—Ca1—P1 | 93.74 (3) | Ca2xii—P1—Ca2x | 131.31 (4) |
P1iv—Ca1—P1 | 93.74 (3) | P1—O2—Ca2x | 124.28 (18) |
O3ix—Ca2—O3 | 139.06 (17) | P1—O2—Ca1viii | 104.45 (13) |
O3ix—Ca2—O2x | 85.76 (8) | Ca2x—O2—Ca1viii | 114.18 (10) |
O3—Ca2—O2x | 85.76 (8) | P1—O2—Ca1 | 104.45 (13) |
O3ix—Ca2—O1A | 103.22 (9) | Ca2x—O2—Ca1 | 114.18 (10) |
O3—Ca2—O1A | 103.22 (9) | Ca1viii—O2—Ca1 | 89.35 (11) |
O2x—Ca2—O1A | 151.37 (9) | P1—O3—Ca2 | 142.13 (14) |
O3ix—Ca2—O1ix | 115.2 (7) | P1—O3—Ca2xiii | 95.91 (14) |
O3—Ca2—O1ix | 91.2 (7) | Ca2—O3—Ca2xiii | 116.77 (11) |
O2x—Ca2—O1ix | 149.0 (3) | P1—O3—Ca1viii | 92.46 (14) |
O1A—Ca2—O1ix | 12.5 (7) | Ca2—O3—Ca1viii | 100.29 (12) |
O3ix—Ca2—O1 | 91.2 (7) | Ca2xiii—O3—Ca1viii | 98.90 (9) |
O3—Ca2—O1 | 115.2 (7) | P1—O4—Ca1xv | 130.07 (8) |
O2x—Ca2—O1 | 149.0 (3) | P1—O4—Ca1iii | 130.07 (8) |
O1A—Ca2—O1 | 12.5 (7) | Ca1xv—O4—Ca1iii | 90.66 (10) |
O1ix—Ca2—O1 | 24.9 (14) | P1—O4—Ca2xii | 97.66 (14) |
O3ix—Ca2—O3xi | 78.74 (6) | Ca1xv—O4—Ca2xii | 101.21 (9) |
O3—Ca2—O3xi | 135.88 (10) | Ca1iii—O4—Ca2xii | 101.21 (9) |
O2x—Ca2—O3xi | 73.52 (10) | Cl1xiv—Cl1—Ca2 | 124.2 (5) |
O1A—Ca2—O3xi | 81.56 (8) | Cl1xiv—Cl1—Ca2xvi | 124.2 (4) |
O1ix—Ca2—O3xi | 87.8 (4) | Ca2—Cl1—Ca2xvi | 91.5 (6) |
O1—Ca2—O3xi | 75.6 (3) | Cl1xiv—Cl1—Ca2xvii | 124.2 (4) |
O3ix—Ca2—O3xii | 135.88 (10) | Ca2—Cl1—Ca2xvii | 91.5 (6) |
O3—Ca2—O3xii | 78.74 (6) | Ca2xvi—Cl1—Ca2xvii | 91.5 (6) |
O2x—Ca2—O3xii | 73.52 (10) | Cl1xiv—Cl1—Ca2xiv | 52.1 (4) |
O1A—Ca2—O3xii | 81.56 (8) | Ca2—Cl1—Ca2xiv | 176.3 (9) |
O1ix—Ca2—O3xii | 75.6 (3) | Ca2xvi—Cl1—Ca2xiv | 91.08 (5) |
O1—Ca2—O3xii | 87.8 (4) | Ca2xvii—Cl1—Ca2xiv | 91.08 (5) |
O3xi—Ca2—O3xii | 58.33 (12) | Cl1xiv—Cl1—Ca2xii | 52.1 (4) |
O3ix—Ca2—O4xiii | 71.46 (8) | Ca2—Cl1—Ca2xii | 91.08 (5) |
O3—Ca2—O4xiii | 71.46 (8) | Ca2xvi—Cl1—Ca2xii | 91.08 (5) |
O2x—Ca2—O4xiii | 102.39 (11) | Ca2xvii—Cl1—Ca2xii | 176.3 (9) |
O1A—Ca2—O4xiii | 106.24 (7) | Ca2xiv—Cl1—Ca2xii | 86.2 (6) |
O1ix—Ca2—O4xiii | 105.85 (8) | Cl1xiv—Cl1—Ca2xiii | 52.1 (4) |
O1—Ca2—O4xiii | 105.85 (8) | Ca2—Cl1—Ca2xiii | 91.08 (5) |
O3xi—Ca2—O4xiii | 150.17 (6) | Ca2xvi—Cl1—Ca2xiii | 176.3 (9) |
O3xii—Ca2—O4xiii | 150.17 (6) | Ca2xvii—Cl1—Ca2xiii | 91.08 (5) |
O3ix—Ca2—Cl1 | 135.7 (4) | Ca2xiv—Cl1—Ca2xiii | 86.2 (6) |
O3—Ca2—Cl1 | 70.3 (4) | Ca2xii—Cl1—Ca2xiii | 86.2 (6) |
O2x—Ca2—Cl1 | 136.5 (3) | O1ix—O1—Ca2 | 77.5 (7) |
O1A—Ca2—Cl1 | 34.2 (5) | O1ix—O1—Ca2xvi | 77.5 (7) |
O1ix—Ca2—Cl1 | 21.8 (8) | Ca2—O1—Ca2xvi | 115.5 (5) |
O1—Ca2—Cl1 | 46.7 (8) | O1ix—O1—Ca2xvii | 77.5 (7) |
O3xi—Ca2—Cl1 | 98.8 (2) | Ca2—O1—Ca2xvii | 115.5 (5) |
O3xii—Ca2—Cl1 | 66.71 (17) | Ca2xvi—O1—Ca2xvii | 115.5 (5) |
O4xiii—Ca2—Cl1 | 103.37 (9) | O1ix—O1—H1 | 180.000 (17) |
O3ix—Ca2—Cl1ix | 70.3 (4) | Ca2—O1—H1 | 102.5 (7) |
O3—Ca2—Cl1ix | 135.7 (4) | Ca2xvi—O1—H1 | 102.5 (7) |
O2x—Ca2—Cl1ix | 136.5 (3) | Ca2xvii—O1—H1 | 102.5 (7) |
O1A—Ca2—Cl1ix | 34.2 (5) | O1ix—O1—H1A | 180.00 (2) |
O1ix—Ca2—Cl1ix | 46.7 (8) | Ca2—O1—H1A | 102.5 (7) |
O1—Ca2—Cl1ix | 21.8 (8) | Ca2xvi—O1—H1A | 102.5 (7) |
O3xi—Ca2—Cl1ix | 66.71 (17) | Ca2xvii—O1—H1A | 102.5 (7) |
O3xii—Ca2—Cl1ix | 98.8 (2) | Ca2—O1A—Ca2xvi | 120 |
O4xiii—Ca2—Cl1ix | 103.37 (9) | Ca2—O1A—Ca2xvii | 120 |
Cl1—Ca2—Cl1ix | 68.4 (9) | Ca2xvi—O1A—Ca2xvii | 120 |
O3ix—Ca2—Cl1xiv | 139.1 (4) | Ca2—O1A—H1 | 90.000 (9) |
O3—Ca2—Cl1xiv | 66.8 (4) | Ca2xvi—O1A—H1 | 90.000 (8) |
O2x—Ca2—Cl1xiv | 133.9 (3) | Ca2xvii—O1A—H1 | 90.0000 (10) |
O1A—Ca2—Cl1xiv | 37.9 (4) | Ca2—O1A—H1A | 90.000 (8) |
O1ix—Ca2—Cl1xiv | 25.4 (8) | Ca2xvi—O1A—H1A | 90.000 (6) |
O1—Ca2—Cl1xiv | 50.3 (8) | Ca2xvii—O1A—H1A | 90.0000 (10) |
O4i—Ca1—P1—O3viii | −55.5 (3) | O1A—Ca2—O3—P1 | −119.8 (3) |
O4ii—Ca1—P1—O3viii | −1.78 (14) | O1ix—Ca2—O3—P1 | −116.5 (4) |
O4iii—Ca1—P1—O3viii | −77.01 (14) | O1—Ca2—O3—P1 | −123.6 (4) |
O2iv—Ca1—P1—O3viii | 158.03 (15) | O3xi—Ca2—O3—P1 | −28.4 (5) |
O2v—Ca1—P1—O3viii | 87.54 (14) | O3xii—Ca2—O3—P1 | −41.4 (4) |
O2—Ca1—P1—O3viii | −166.88 (18) | O4xiii—Ca2—O3—P1 | 137.2 (4) |
O3vi—Ca1—P1—O3viii | 88.41 (6) | Cl1—Ca2—O3—P1 | −110.5 (4) |
O3vii—Ca1—P1—O3viii | −146.27 (14) | Cl1ix—Ca2—O3—P1 | −132.5 (4) |
P1v—Ca1—P1—O3viii | 91.44 (13) | Cl1xiv—Ca2—O3—P1 | −109.4 (4) |
P1iv—Ca1—P1—O3viii | −174.56 (13) | O3ix—Ca2—O3—Ca2xiii | −102.1 (2) |
O4i—Ca1—P1—O3 | −156.1 (3) | O2x—Ca2—O3—Ca2xiii | 179.37 (15) |
O4ii—Ca1—P1—O3 | −102.34 (16) | O1A—Ca2—O3—Ca2xiii | 26.91 (14) |
O4iii—Ca1—P1—O3 | −177.57 (16) | O1ix—Ca2—O3—Ca2xiii | 30.3 (2) |
O2iv—Ca1—P1—O3 | 57.48 (17) | O1—Ca2—O3—Ca2xiii | 23.2 (3) |
O2v—Ca1—P1—O3 | −13.01 (16) | O3xi—Ca2—O3—Ca2xiii | 118.38 (8) |
O2—Ca1—P1—O3 | 92.57 (19) | O3xii—Ca2—O3—Ca2xiii | 105.34 (7) |
O3vi—Ca1—P1—O3 | −12.1 (2) | O4xiii—Ca2—O3—Ca2xiii | −76.05 (13) |
O3vii—Ca1—P1—O3 | 113.17 (15) | Cl1—Ca2—O3—Ca2xiii | 36.25 (17) |
O3viii—Ca1—P1—O3 | −100.6 (3) | Cl1ix—Ca2—O3—Ca2xiii | 14.3 (3) |
P1v—Ca1—P1—O3 | −9.12 (15) | Cl1xiv—Ca2—O3—Ca2xiii | 37.37 (17) |
P1iv—Ca1—P1—O3 | 84.88 (14) | O3ix—Ca2—O3—Ca1viii | 3.4 (2) |
O4i—Ca1—P1—O4 | 35.0 (3) | O2x—Ca2—O3—Ca1viii | −75.11 (10) |
O4ii—Ca1—P1—O4 | 88.79 (17) | O1A—Ca2—O3—Ca1viii | 132.43 (7) |
O4iii—Ca1—P1—O4 | 13.6 (2) | O1ix—Ca2—O3—Ca1viii | 135.79 (19) |
O2iv—Ca1—P1—O4 | −111.39 (16) | O1—Ca2—O3—Ca1viii | 128.7 (2) |
O2v—Ca1—P1—O4 | 178.12 (16) | O3xi—Ca2—O3—Ca1viii | −136.10 (17) |
O2—Ca1—P1—O4 | −76.30 (19) | O3xii—Ca2—O3—Ca1viii | −149.14 (9) |
O3vi—Ca1—P1—O4 | 178.99 (15) | O4xiii—Ca2—O3—Ca1viii | 29.47 (8) |
O3vii—Ca1—P1—O4 | −55.70 (15) | Cl1—Ca2—O3—Ca1viii | 141.77 (15) |
O3viii—Ca1—P1—O4 | 90.58 (18) | Cl1ix—Ca2—O3—Ca1viii | 119.8 (3) |
P1v—Ca1—P1—O4 | −177.99 (14) | Cl1xiv—Ca2—O3—Ca1viii | 142.89 (15) |
P1iv—Ca1—P1—O4 | −83.99 (15) | O3viii—P1—O4—Ca1xv | −173.3 (2) |
O4i—Ca1—P1—O2 | 111.3 (3) | O3—P1—O4—Ca1xv | −50.0 (3) |
O4ii—Ca1—P1—O2 | 165.09 (14) | O2—P1—O4—Ca1xv | 68.32 (18) |
O4iii—Ca1—P1—O2 | 89.86 (14) | Ca2xiii—P1—O4—Ca1xv | −111.68 (18) |
O2iv—Ca1—P1—O2 | −35.09 (16) | Ca1viii—P1—O4—Ca1xv | 17.8 (3) |
O2v—Ca1—P1—O2 | −105.58 (19) | Ca1—P1—O4—Ca1xv | 118.82 (9) |
O3vi—Ca1—P1—O2 | −104.71 (15) | Ca2xii—P1—O4—Ca1xv | −111.68 (18) |
O3vii—Ca1—P1—O2 | 20.60 (14) | Ca2x—P1—O4—Ca1xv | 68.32 (18) |
O3viii—Ca1—P1—O2 | 166.88 (18) | O3viii—P1—O4—Ca1iii | 50.0 (3) |
P1v—Ca1—P1—O2 | −101.69 (13) | O3—P1—O4—Ca1iii | 173.3 (2) |
P1iv—Ca1—P1—O2 | −7.69 (12) | O2—P1—O4—Ca1iii | −68.32 (18) |
O4i—Ca1—P1—Ca2xiii | −110.7 (3) | Ca2xiii—P1—O4—Ca1iii | 111.68 (18) |
O4ii—Ca1—P1—Ca2xiii | −56.97 (6) | Ca1viii—P1—O4—Ca1iii | −118.82 (9) |
O4iii—Ca1—P1—Ca2xiii | −132.20 (7) | Ca1—P1—O4—Ca1iii | −17.8 (3) |
O2iv—Ca1—P1—Ca2xiii | 102.85 (8) | Ca2xii—P1—O4—Ca1iii | 111.68 (18) |
O2v—Ca1—P1—Ca2xiii | 32.36 (7) | Ca2x—P1—O4—Ca1iii | −68.32 (18) |
O2—Ca1—P1—Ca2xiii | 137.94 (13) | O3viii—P1—O4—Ca2xii | −61.64 (16) |
O3vi—Ca1—P1—Ca2xiii | 33.23 (7) | O3—P1—O4—Ca2xii | 61.64 (16) |
O3vii—Ca1—P1—Ca2xiii | 158.54 (6) | O2—P1—O4—Ca2xii | 180 |
O3viii—Ca1—P1—Ca2xiii | −55.19 (12) | Ca2xiii—P1—O4—Ca2xii | 0 |
P1v—Ca1—P1—Ca2xiii | 36.25 (2) | Ca1viii—P1—O4—Ca2xii | 129.50 (10) |
P1iv—Ca1—P1—Ca2xiii | 130.25 (2) | Ca1—P1—O4—Ca2xii | −129.50 (10) |
O4i—Ca1—P1—Ca1viii | 166.0 (3) | Ca2x—P1—O4—Ca2xii | 180 |
O4ii—Ca1—P1—Ca1viii | −140.22 (6) | O3ix—Ca2—Cl1—Cl1xiv | 157.73 (19) |
O4iii—Ca1—P1—Ca1viii | 144.55 (7) | O3—Ca2—Cl1—Cl1xiv | 16.32 (9) |
O2iv—Ca1—P1—Ca1viii | 19.59 (8) | O2x—Ca2—Cl1—Cl1xiv | −44.2 (4) |
O2v—Ca1—P1—Ca1viii | −50.89 (7) | O1A—Ca2—Cl1—Cl1xiv | 180.000 (16) |
O2—Ca1—P1—Ca1viii | 54.69 (12) | O1ix—Ca2—Cl1—Cl1xiv | 180.000 (15) |
O3vi—Ca1—P1—Ca1viii | −50.02 (7) | O1—Ca2—Cl1—Cl1xiv | 180.000 (16) |
O3vii—Ca1—P1—Ca1viii | 75.29 (6) | O3xi—Ca2—Cl1—Cl1xiv | −119.43 (10) |
O3viii—Ca1—P1—Ca1viii | −138.44 (12) | O3xii—Ca2—Cl1—Cl1xiv | −69.58 (18) |
P1v—Ca1—P1—Ca1viii | −47.000 (15) | O4xiii—Ca2—Cl1—Cl1xiv | 80.70 (10) |
P1iv—Ca1—P1—Ca1viii | 47.000 (15) | Cl1ix—Ca2—Cl1—Cl1xiv | 180.000 (18) |
O4i—Ca1—P1—Ca2xii | −51.8 (3) | O3ix—Ca2—Cl1—Ca2xvi | −68.02 (19) |
O4ii—Ca1—P1—Ca2xii | 1.95 (8) | O3—Ca2—Cl1—Ca2xvi | 150.6 (4) |
O4iii—Ca1—P1—Ca2xii | −73.28 (8) | O2x—Ca2—Cl1—Ca2xvi | 90.1 (7) |
O2iv—Ca1—P1—Ca2xii | 161.77 (9) | O1A—Ca2—Cl1—Ca2xvi | −45.8 (3) |
O2v—Ca1—P1—Ca2xii | 91.28 (9) | O1ix—Ca2—Cl1—Ca2xvi | −45.8 (3) |
O2—Ca1—P1—Ca2xii | −163.14 (14) | O1—Ca2—Cl1—Ca2xvi | −45.8 (3) |
O3vi—Ca1—P1—Ca2xii | 92.15 (9) | O3xi—Ca2—Cl1—Ca2xvi | 14.8 (4) |
O3vii—Ca1—P1—Ca2xii | −142.54 (7) | O3xii—Ca2—Cl1—Ca2xvi | 64.66 (17) |
O3viii—Ca1—P1—Ca2xii | 3.74 (12) | O4xiii—Ca2—Cl1—Ca2xvi | −145.1 (2) |
P1v—Ca1—P1—Ca2xii | 95.17 (7) | Cl1ix—Ca2—Cl1—Ca2xvi | −45.8 (3) |
P1iv—Ca1—P1—Ca2xii | −170.83 (6) | Cl1xiv—Ca2—Cl1—Ca2xvi | 134.2 (4) |
O4i—Ca1—P1—Ca2x | 86.3 (3) | O3ix—Ca2—Cl1—Ca2xvii | 23.5 (5) |
O4ii—Ca1—P1—Ca2x | 140.06 (6) | O3—Ca2—Cl1—Ca2xvii | −117.9 (3) |
O4iii—Ca1—P1—Ca2x | 64.83 (6) | O2x—Ca2—Cl1—Ca2xvii | −178.40 (11) |
O2iv—Ca1—P1—Ca2x | −60.12 (8) | O1A—Ca2—Cl1—Ca2xvii | 45.8 (3) |
O2v—Ca1—P1—Ca2x | −130.61 (7) | O1ix—Ca2—Cl1—Ca2xvii | 45.8 (3) |
O2—Ca1—P1—Ca2x | −25.03 (12) | O1—Ca2—Cl1—Ca2xvii | 45.8 (3) |
O3vi—Ca1—P1—Ca2x | −129.74 (7) | O3xi—Ca2—Cl1—Ca2xvii | 106.3 (3) |
O3vii—Ca1—P1—Ca2x | −4.43 (6) | O3xii—Ca2—Cl1—Ca2xvii | 156.2 (5) |
O3viii—Ca1—P1—Ca2x | 141.85 (12) | O4xiii—Ca2—Cl1—Ca2xvii | −53.5 (4) |
P1v—Ca1—P1—Ca2x | −126.72 (2) | Cl1ix—Ca2—Cl1—Ca2xvii | 45.8 (3) |
P1iv—Ca1—P1—Ca2x | −32.72 (2) | Cl1xiv—Ca2—Cl1—Ca2xvii | −134.2 (4) |
O3viii—P1—O2—Ca2x | −121.71 (11) | O3ix—Ca2—Cl1—Ca2xii | −159.13 (17) |
O3—P1—O2—Ca2x | 121.71 (11) | O3—Ca2—Cl1—Ca2xii | 59.5 (4) |
O4—P1—O2—Ca2x | 0 | O2x—Ca2—Cl1—Ca2xii | −1.0 (6) |
Ca2xiii—P1—O2—Ca2x | 180 | O1A—Ca2—Cl1—Ca2xii | −136.9 (3) |
Ca1viii—P1—O2—Ca2x | 133.44 (8) | O1ix—Ca2—Cl1—Ca2xii | −136.9 (3) |
Ca1—P1—O2—Ca2x | −133.44 (8) | O1—Ca2—Cl1—Ca2xii | −136.9 (3) |
Ca2xii—P1—O2—Ca2x | 0 | O3xi—Ca2—Cl1—Ca2xii | −76.3 (4) |
O3viii—P1—O2—Ca1viii | 104.84 (12) | O3xii—Ca2—Cl1—Ca2xii | −26.45 (14) |
O3—P1—O2—Ca1viii | −11.73 (16) | O4xiii—Ca2—Cl1—Ca2xii | 123.8 (2) |
O4—P1—O2—Ca1viii | −133.44 (8) | Cl1ix—Ca2—Cl1—Ca2xii | −136.9 (3) |
Ca2xiii—P1—O2—Ca1viii | 46.56 (8) | Cl1xiv—Ca2—Cl1—Ca2xii | 43.1 (3) |
Ca1—P1—O2—Ca1viii | 93.11 (17) | O3ix—Ca2—Cl1—Ca2xiii | 114.6 (5) |
Ca2xii—P1—O2—Ca1viii | −133.44 (8) | O3—Ca2—Cl1—Ca2xiii | −26.8 (3) |
Ca2x—P1—O2—Ca1viii | −133.44 (8) | O2x—Ca2—Cl1—Ca2xiii | −87.29 (12) |
O3viii—P1—O2—Ca1 | 11.73 (16) | O1A—Ca2—Cl1—Ca2xiii | 136.9 (3) |
O3—P1—O2—Ca1 | −104.84 (12) | O1ix—Ca2—Cl1—Ca2xiii | 136.9 (3) |
O4—P1—O2—Ca1 | 133.44 (8) | O1—Ca2—Cl1—Ca2xiii | 136.9 (3) |
Ca2xiii—P1—O2—Ca1 | −46.56 (8) | O3xi—Ca2—Cl1—Ca2xiii | −162.6 (2) |
Ca1viii—P1—O2—Ca1 | −93.11 (17) | O3xii—Ca2—Cl1—Ca2xiii | −112.7 (5) |
Ca2xii—P1—O2—Ca1 | 133.44 (8) | O4xiii—Ca2—Cl1—Ca2xiii | 37.6 (4) |
Ca2x—P1—O2—Ca1 | 133.44 (8) | Cl1ix—Ca2—Cl1—Ca2xiii | 136.9 (3) |
O4i—Ca1—O2—P1 | −150.63 (17) | Cl1xiv—Ca2—Cl1—Ca2xiii | −43.1 (3) |
O4ii—Ca1—O2—P1 | −17.92 (17) | O3ix—Ca2—O1—O1ix | 164.66 (7) |
O4iii—Ca1—O2—P1 | −91.38 (13) | O3—Ca2—O1—O1ix | 17.00 (12) |
O2iv—Ca1—O2—P1 | 144.16 (14) | O2x—Ca2—O1—O1ix | −111.6 (11) |
O2v—Ca1—O2—P1 | 65.37 (18) | O1A—Ca2—O1—O1ix | 0.000 (12) |
O3vi—Ca1—O2—P1 | 93.75 (13) | O3xi—Ca2—O1—O1ix | −117.30 (17) |
O3vii—Ca1—O2—P1 | −157.77 (14) | O3xii—Ca2—O1—O1ix | −59.48 (6) |
O3viii—Ca1—O2—P1 | −7.49 (10) | O4xiii—Ca2—O1—O1ix | 93.6 (2) |
P1v—Ca1—O2—P1 | 81.35 (11) | Cl1—Ca2—O1—O1ix | 0.000 (6) |
P1iv—Ca1—O2—P1 | 171.62 (14) | Cl1ix—Ca2—O1—O1ix | 180.000 (9) |
O4i—Ca1—O2—Ca2x | −11.7 (3) | Cl1xiv—Ca2—O1—O1ix | 0.000 (6) |
O4ii—Ca1—O2—Ca2x | 120.97 (12) | O3ix—Ca2—O1—Ca2xvi | −125.8 (10) |
O4iii—Ca1—O2—Ca2x | 47.50 (12) | O3—Ca2—O1—Ca2xvi | 86.5 (9) |
O2iv—Ca1—O2—Ca2x | −76.96 (17) | O2x—Ca2—O1—Ca2xvi | −42 (2) |
O2v—Ca1—O2—Ca2x | −155.75 (14) | O1A—Ca2—O1—Ca2xvi | 69.5 (10) |
O3vi—Ca1—O2—Ca2x | −127.36 (10) | O1ix—Ca2—O1—Ca2xvi | 69.5 (10) |
O3vii—Ca1—O2—Ca2x | −18.89 (10) | O3xi—Ca2—O1—Ca2xvi | −47.8 (9) |
O3viii—Ca1—O2—Ca2x | 131.40 (13) | O3xii—Ca2—O1—Ca2xvi | 10.0 (10) |
P1v—Ca1—O2—Ca2x | −139.77 (9) | O4xiii—Ca2—O1—Ca2xvi | 163.1 (8) |
P1iv—Ca1—O2—Ca2x | −49.50 (9) | Cl1—Ca2—O1—Ca2xvi | 69.5 (10) |
P1—Ca1—O2—Ca2x | 138.88 (18) | Cl1ix—Ca2—O1—Ca2xvi | −110.5 (10) |
O4i—Ca1—O2—Ca1viii | 104.61 (18) | Cl1xiv—Ca2—O1—Ca2xvi | 69.5 (10) |
O4ii—Ca1—O2—Ca1viii | −122.68 (9) | O3ix—Ca2—O1—Ca2xvii | 95.1 (10) |
O4iii—Ca1—O2—Ca1viii | 163.86 (10) | O3—Ca2—O1—Ca2xvii | −52.5 (11) |
O2iv—Ca1—O2—Ca1viii | 39.39 (3) | O2x—Ca2—O1—Ca2xvii | 178.93 (9) |
O2v—Ca1—O2—Ca1viii | −39.39 (3) | O1A—Ca2—O1—Ca2xvii | −69.5 (10) |
O3vi—Ca1—O2—Ca1viii | −11.01 (15) | O1ix—Ca2—O1—Ca2xvii | −69.5 (10) |
O3vii—Ca1—O2—Ca1viii | 97.46 (10) | O3xi—Ca2—O1—Ca2xvii | 173.2 (12) |
O3viii—Ca1—O2—Ca1viii | −112.25 (13) | O3xii—Ca2—O1—Ca2xvii | −129.0 (10) |
P1v—Ca1—O2—Ca1viii | −23.42 (9) | O4xiii—Ca2—O1—Ca2xvii | 24.1 (12) |
P1iv—Ca1—O2—Ca1viii | 66.86 (7) | Cl1—Ca2—O1—Ca2xvii | −69.5 (10) |
P1—Ca1—O2—Ca1viii | −104.76 (16) | Cl1ix—Ca2—O1—Ca2xvii | 110.5 (10) |
O3viii—P1—O3—Ca2 | 145.55 (19) | Cl1xiv—Ca2—O1—Ca2xvii | −69.5 (10) |
O4—P1—O3—Ca2 | 21.0 (4) | O3ix—Ca2—O1A—Ca2xvi | −105.77 (7) |
O2—P1—O3—Ca2 | −100.2 (3) | O3—Ca2—O1A—Ca2xvi | 105.77 (7) |
Ca2xiii—P1—O3—Ca2 | 150.5 (4) | O2x—Ca2—O1A—Ca2xvi | 0 |
Ca1viii—P1—O3—Ca2 | −110.3 (4) | O1ix—Ca2—O1A—Ca2xvi | 90 |
Ca1—P1—O3—Ca2 | −150.6 (3) | O1—Ca2—O1A—Ca2xvi | −90 |
Ca2xii—P1—O3—Ca2 | 67.4 (3) | O3xi—Ca2—O1A—Ca2xvi | −29.52 (6) |
Ca2x—P1—O3—Ca2 | −66.3 (4) | O3xii—Ca2—O1A—Ca2xvi | 29.52 (6) |
O3viii—P1—O3—Ca2xiii | −5.0 (3) | O4xiii—Ca2—O1A—Ca2xvi | 180 |
O4—P1—O3—Ca2xiii | −129.51 (13) | Cl1—Ca2—O1A—Ca2xvi | 90 |
O2—P1—O3—Ca2xiii | 109.31 (15) | Cl1ix—Ca2—O1A—Ca2xvi | −90 |
Ca1viii—P1—O3—Ca2xiii | 99.21 (10) | Cl1xiv—Ca2—O1A—Ca2xvi | 90 |
Ca1—P1—O3—Ca2xiii | 58.83 (14) | O3ix—Ca2—O1A—Ca2xvii | 74.23 (7) |
Ca2xii—P1—O3—Ca2xiii | −83.16 (10) | O3—Ca2—O1A—Ca2xvii | −74.23 (7) |
Ca2x—P1—O3—Ca2xiii | 143.13 (7) | O2x—Ca2—O1A—Ca2xvii | 180 |
O3viii—P1—O3—Ca1viii | −104.18 (19) | O1ix—Ca2—O1A—Ca2xvii | −90 |
O4—P1—O3—Ca1viii | 131.28 (13) | O1—Ca2—O1A—Ca2xvii | 90 |
O2—P1—O3—Ca1viii | 10.10 (15) | O3xi—Ca2—O1A—Ca2xvii | 150.48 (6) |
Ca2xiii—P1—O3—Ca1viii | −99.21 (10) | O3xii—Ca2—O1A—Ca2xvii | −150.48 (6) |
Ca1—P1—O3—Ca1viii | −40.38 (11) | O4xiii—Ca2—O1A—Ca2xvii | 0 |
Ca2xii—P1—O3—Ca1viii | 177.63 (8) | Cl1—Ca2—O1A—Ca2xvii | −90 |
Ca2x—P1—O3—Ca1viii | 43.92 (11) | Cl1ix—Ca2—O1A—Ca2xvii | 90 |
O3ix—Ca2—O3—P1 | 111.1 (3) | Cl1xiv—Ca2—O1A—Ca2xvii | −90 |
O2x—Ca2—O3—P1 | 32.6 (3) |
Symmetry codes: (i) x−y, x, −z+2; (ii) y, −x+y+1, −z+2; (iii) −x+1, −y+1, −z+2; (iv) −x+y, −x+1, z; (v) −y+1, x−y+1, z; (vi) −y+1, x−y+1, −z+3/2; (vii) −x+y, −x+1, −z+3/2; (viii) x, y, −z+3/2; (ix) x, y, −z+1/2; (x) −x+1, −y+1, −z+1; (xi) x−y+1, x, z−1/2; (xii) x−y+1, x, −z+1; (xiii) y, −x+y+1, −z+1; (xiv) −x+2, −y+2, −z+1; (xv) −x+1, −y+1, z−1/2; (xvi) −y+2, x−y+1, z; (xvii) −x+y+1, −x+2, z. |
3(O4P)·0.18(Cl)·0.82(OH)·5(Ca) | Dx = 3.175 Mg m−3 |
Mr = 505.80 | Mo Kα radiation, λ = 0.7107 Å |
Trigonal, P63/m | Cell parameters from 1976 reflections |
Hall symbol: -P 6c | θ = 2.5–26.4° |
a = 9.4230 (2) Å | µ = 3.11 mm−1 |
c = 6.8794 (3) Å | T = 293 K |
V = 529.00 (3) Å3 | Prism, colourless |
Z = 2 | 0.23 × 0.08 × 0.07 mm |
F(000) = 503 |
BRUKER APPEX-II CCD diffractometer | 389 independent reflections |
Radiation source: fine-focus sealed tube | 371 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.033 |
ω and phi scans | θmax = 26.4°, θmin = 2.5° |
Absorption correction: multi-scan BRUKER SADABS | h = −11→11 |
Tmin = 0.744, Tmax = 1 | k = −11→11 |
5438 measured reflections | l = −8→8 |
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.029 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.068 | H atoms treated by a mixture of independent and constrained refinement |
S = 1.15 | w = 1/[σ2(Fo2) + (0.0255P)2 + 1.942P] where P = (Fo2 + 2Fc2)/3 |
389 reflections | (Δ/σ)max = 0.001 |
47 parameters | Δρmax = 0.77 e Å−3 |
32 restraints | Δρmin = −0.57 e Å−3 |
3(O4P)·0.18(Cl)·0.82(OH)·5(Ca) | Z = 2 |
Mr = 505.80 | Mo Kα radiation |
Trigonal, P63/m | µ = 3.11 mm−1 |
a = 9.4230 (2) Å | T = 293 K |
c = 6.8794 (3) Å | 0.23 × 0.08 × 0.07 mm |
V = 529.00 (3) Å3 |
BRUKER APPEX-II CCD diffractometer | 389 independent reflections |
Absorption correction: multi-scan BRUKER SADABS | 371 reflections with I > 2σ(I) |
Tmin = 0.744, Tmax = 1 | Rint = 0.033 |
5438 measured reflections |
R[F2 > 2σ(F2)] = 0.029 | 32 restraints |
wR(F2) = 0.068 | H atoms treated by a mixture of independent and constrained refinement |
S = 1.15 | Δρmax = 0.77 e Å−3 |
389 reflections | Δρmin = −0.57 e Å−3 |
47 parameters |
Geometry. All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell s.u.'s are taken into account individually in the estimation of s.u.'s in distances, angles and torsion angles; correlations between s.u.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > 2σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Ca1 | 0.6667 | 0.3333 | 0.99825 (15) | 0.0118 (3) | |
Ca2 | 0.74568 (11) | 0.75472 (11) | 0.25 | 0.0146 (3) | |
P1 | 0.60169 (12) | 0.63108 (12) | 0.75 | 0.0067 (3) | |
O2 | 0.4140 (4) | 0.5347 (4) | 0.75 | 0.0267 (9) | |
O3 | 0.6523 (4) | 0.7384 (3) | 0.5696 (4) | 0.0320 (7) | |
O4 | 0.6720 (4) | 0.5149 (3) | 0.75 | 0.0115 (6) | |
Cl1 | 1 | 1 | 0.474 (4) | 0.021 (3) | 0.09 |
O1 | 1 | 1 | 0.168 (3) | 0.027 (3) | 0.24 |
H1 | 1 | 1 | 0.038 (4) | 0.032* | 0.24 |
O1A | 1 | 1 | 0.25 | 0.025 (3) | 0.35 |
H1A | 1 | 1 | 0.107 (3) | 0.03* | 0.17 |
U11 | U22 | U33 | U12 | U13 | U23 | |
Ca1 | 0.0134 (3) | 0.0134 (3) | 0.0086 (5) | 0.00670 (17) | 0 | 0 |
Ca2 | 0.0235 (5) | 0.0169 (5) | 0.0095 (4) | 0.0148 (4) | 0 | 0 |
P1 | 0.0082 (5) | 0.0074 (5) | 0.0061 (5) | 0.0050 (4) | 0 | 0 |
O2 | 0.0098 (15) | 0.0150 (15) | 0.056 (2) | 0.0070 (13) | 0 | 0 |
O3 | 0.0646 (18) | 0.0307 (13) | 0.0199 (12) | 0.0382 (14) | 0.0246 (13) | 0.0162 (11) |
O4 | 0.0130 (14) | 0.0110 (14) | 0.0138 (15) | 0.0085 (12) | 0 | 0 |
Cl1 | 0.020 (2) | 0.020 (2) | 0.022 (8) | 0.0101 (12) | 0 | 0 |
O1 | 0.028 (3) | 0.028 (3) | 0.025 (8) | 0.0140 (14) | 0 | 0 |
O1A | 0.024 (2) | 0.024 (2) | 0.026 (8) | 0.0122 (12) | 0 | 0 |
Ca1—O4i | 2.400 (2) | P1—O2 | 1.532 (3) |
Ca1—O4ii | 2.400 (2) | P1—O4 | 1.537 (3) |
Ca1—O4 | 2.400 (2) | P1—Ca2xiii | 3.1029 (13) |
Ca1—O2iii | 2.463 (2) | P1—Ca1xvi | 3.2178 (10) |
Ca1—O2iv | 2.463 (2) | P1—Ca1v | 3.2178 (10) |
Ca1—O2v | 2.463 (2) | P1—Ca2xii | 3.2650 (13) |
Ca1—O3vi | 2.775 (3) | P1—Ca2x | 3.4685 (13) |
Ca1—O3vii | 2.775 (3) | O2—Ca2x | 2.366 (3) |
Ca1—O3viii | 2.775 (3) | O2—Ca1xvi | 2.463 (2) |
Ca1—P1iii | 3.2178 (10) | O2—Ca1v | 2.463 (2) |
Ca1—P1iv | 3.2178 (10) | O3—Ca2xiii | 2.552 (3) |
Ca1—P1v | 3.2178 (10) | O3—Ca1xvi | 2.775 (3) |
Ca2—O3ix | 2.345 (2) | O4—Ca1xv | 2.400 (2) |
Ca2—O3 | 2.345 (2) | O4—Ca2xii | 2.689 (3) |
Ca2—O1A | 2.3550 (9) | Cl1—Cl1xiv | 0.35 (5) |
Ca2—O2x | 2.366 (3) | Cl1—Ca2xvii | 2.815 (14) |
Ca2—O1ix | 2.421 (5) | Cl1—Ca2xviii | 2.815 (14) |
Ca2—O1 | 2.421 (5) | Cl1—Ca2xiv | 3.024 (16) |
Ca2—O3xi | 2.552 (3) | Cl1—Ca2xii | 3.024 (16) |
Ca2—O3xii | 2.552 (3) | Cl1—Ca2xiii | 3.024 (16) |
Ca2—O4xiii | 2.689 (3) | O1—O1ix | 1.12 (4) |
Ca2—Cl1 | 2.815 (14) | O1—Ca2xvii | 2.421 (5) |
Ca2—Cl1ix | 2.815 (14) | O1—Ca2xviii | 2.421 (5) |
Ca2—Cl1xiv | 3.024 (16) | O1A—Ca2xvii | 2.3550 (9) |
P1—O3xv | 1.519 (2) | O1A—Ca2xviii | 2.3550 (9) |
P1—O3 | 1.519 (2) | ||
O4i—Ca1—O4ii | 74.96 (8) | O3xi—Ca2—Cl1 | 98.2 (2) |
O4i—Ca1—O4 | 74.96 (8) | O3xii—Ca2—Cl1 | 67.01 (17) |
O4ii—Ca1—O4 | 74.96 (8) | O4xiii—Ca2—Cl1 | 103.55 (9) |
O4i—Ca1—O2iii | 92.42 (7) | O3ix—Ca2—Cl1ix | 71.2 (4) |
O4ii—Ca1—O2iii | 154.43 (10) | O3—Ca2—Cl1ix | 134.8 (4) |
O4—Ca1—O2iii | 123.82 (9) | O1A—Ca2—Cl1ix | 33.2 (4) |
O4i—Ca1—O2iv | 123.82 (9) | O2x—Ca2—Cl1ix | 137.4 (3) |
O4ii—Ca1—O2iv | 92.42 (7) | O1ix—Ca2—Cl1ix | 46.7 (6) |
O4—Ca1—O2iv | 154.43 (10) | O1—Ca2—Cl1ix | 19.8 (7) |
O2iii—Ca1—O2iv | 76.02 (8) | O3xi—Ca2—Cl1ix | 67.01 (17) |
O4i—Ca1—O2v | 154.43 (10) | O3xii—Ca2—Cl1ix | 98.2 (2) |
O4ii—Ca1—O2v | 123.82 (9) | O4xiii—Ca2—Cl1ix | 103.55 (9) |
O4—Ca1—O2v | 92.42 (7) | Cl1—Ca2—Cl1ix | 66.5 (9) |
O2iii—Ca1—O2v | 76.02 (8) | O3ix—Ca2—Cl1xiv | 140.0 (4) |
O2iv—Ca1—O2v | 76.02 (8) | O3—Ca2—Cl1xiv | 65.8 (4) |
O4i—Ca1—O3vi | 69.33 (8) | O1A—Ca2—Cl1xiv | 38.9 (4) |
O4ii—Ca1—O3vi | 86.19 (9) | O2x—Ca2—Cl1xiv | 133.2 (3) |
O4—Ca1—O3vi | 142.88 (8) | O1ix—Ca2—Cl1xiv | 25.4 (6) |
O2iii—Ca1—O3vi | 68.44 (9) | O1—Ca2—Cl1xiv | 52.3 (7) |
O2iv—Ca1—O3vi | 55.16 (9) | O3xi—Ca2—Cl1xiv | 100.9 (2) |
O2v—Ca1—O3vi | 124.43 (8) | O3xii—Ca2—Cl1xiv | 65.13 (13) |
O4i—Ca1—O3vii | 86.19 (9) | O4xiii—Ca2—Cl1xiv | 102.60 (8) |
O4ii—Ca1—O3vii | 142.88 (8) | Cl1—Ca2—Cl1xiv | 5.6 (8) |
O4—Ca1—O3vii | 69.33 (8) | Cl1ix—Ca2—Cl1xiv | 72.08 (6) |
O2iii—Ca1—O3vii | 55.16 (9) | O3xv—P1—O3 | 109.5 (2) |
O2iv—Ca1—O3vii | 124.43 (8) | O3xv—P1—O2 | 106.24 (14) |
O2v—Ca1—O3vii | 68.44 (9) | O3—P1—O2 | 106.24 (14) |
O3vi—Ca1—O3vii | 116.94 (3) | O3xv—P1—O4 | 111.76 (11) |
O4i—Ca1—O3viii | 142.88 (8) | O3—P1—O4 | 111.76 (11) |
O4ii—Ca1—O3viii | 69.33 (8) | O2—P1—O4 | 111.02 (17) |
O4—Ca1—O3viii | 86.19 (9) | O3xv—P1—Ca2xiii | 54.88 (10) |
O2iii—Ca1—O3viii | 124.43 (8) | O3—P1—Ca2xiii | 54.88 (10) |
O2iv—Ca1—O3viii | 68.44 (9) | O2—P1—Ca2xiii | 114.62 (13) |
O2v—Ca1—O3viii | 55.16 (9) | O4—P1—Ca2xiii | 134.36 (12) |
O3vi—Ca1—O3viii | 116.94 (3) | O3xv—P1—Ca1xvi | 111.82 (10) |
O3vii—Ca1—O3viii | 116.94 (3) | O3—P1—Ca1xvi | 59.50 (12) |
O4i—Ca1—P1iii | 92.64 (6) | O2—P1—Ca1xvi | 47.72 (8) |
O4ii—Ca1—P1iii | 166.70 (6) | O4—P1—Ca1xvi | 135.65 (8) |
O4—Ca1—P1iii | 97.46 (6) | Ca2xiii—P1—Ca1xvi | 79.56 (2) |
O2iii—Ca1—P1iii | 27.40 (7) | O3xv—P1—Ca1v | 59.50 (12) |
O2iv—Ca1—P1iii | 98.61 (7) | O3—P1—Ca1v | 111.82 (10) |
O2v—Ca1—P1iii | 66.60 (7) | O2—P1—Ca1v | 47.72 (8) |
O3vi—Ca1—P1iii | 94.00 (6) | O4—P1—Ca1v | 135.65 (8) |
O3vii—Ca1—P1iii | 28.14 (5) | Ca2xiii—P1—Ca1v | 79.56 (2) |
O3viii—Ca1—P1iii | 121.75 (6) | Ca1xvi—P1—Ca1v | 65.13 (4) |
O4i—Ca1—P1iv | 97.46 (6) | O3xv—P1—Ca2xii | 81.55 (12) |
O4ii—Ca1—P1iv | 92.64 (6) | O3—P1—Ca2xii | 81.55 (12) |
O4—Ca1—P1iv | 166.70 (6) | O2—P1—Ca2xii | 165.76 (13) |
O2iii—Ca1—P1iv | 66.60 (7) | O4—P1—Ca2xii | 54.74 (11) |
O2iv—Ca1—P1iv | 27.40 (7) | Ca2xiii—P1—Ca2xii | 79.62 (4) |
O2v—Ca1—P1iv | 98.61 (7) | Ca1xvi—P1—Ca2xii | 140.99 (2) |
O3vi—Ca1—P1iv | 28.14 (5) | Ca1v—P1—Ca2xii | 140.99 (2) |
O3vii—Ca1—P1iv | 121.75 (6) | O3xv—P1—Ca2x | 121.03 (13) |
O3viii—Ca1—P1iv | 94.00 (6) | O3—P1—Ca2x | 121.03 (13) |
P1iii—Ca1—P1iv | 93.75 (2) | O4—P1—Ca2x | 76.72 (11) |
O4i—Ca1—P1v | 166.70 (6) | Ca2xiii—P1—Ca2x | 148.92 (4) |
O4ii—Ca1—P1v | 97.46 (6) | Ca1xvi—P1—Ca2x | 74.35 (2) |
O4—Ca1—P1v | 92.64 (6) | Ca1v—P1—Ca2x | 74.35 (2) |
O2iii—Ca1—P1v | 98.61 (7) | Ca2xii—P1—Ca2x | 131.46 (4) |
O2iv—Ca1—P1v | 66.60 (7) | P1—O2—Ca2x | 124.30 (18) |
O2v—Ca1—P1v | 27.40 (7) | P1—O2—Ca1xvi | 104.88 (12) |
O3vi—Ca1—P1v | 121.75 (6) | Ca2x—O2—Ca1xvi | 113.77 (10) |
O3vii—Ca1—P1v | 94.00 (6) | P1—O2—Ca1v | 104.88 (12) |
O3viii—Ca1—P1v | 28.14 (5) | Ca2x—O2—Ca1v | 113.77 (10) |
P1iii—Ca1—P1v | 93.75 (2) | Ca1xvi—O2—Ca1v | 89.35 (11) |
P1iv—Ca1—P1v | 93.75 (2) | P1—O3—Ca2 | 142.39 (13) |
O3ix—Ca2—O3 | 139.37 (16) | P1—O3—Ca2xiii | 95.98 (13) |
O3ix—Ca2—O1A | 103.22 (8) | Ca2—O3—Ca2xiii | 116.64 (10) |
O3—Ca2—O1A | 103.22 (8) | P1—O3—Ca1xvi | 92.36 (13) |
O3ix—Ca2—O2x | 85.58 (7) | Ca2—O3—Ca1xvi | 100.09 (11) |
O3—Ca2—O2x | 85.58 (7) | Ca2xiii—O3—Ca1xvi | 98.74 (8) |
O1A—Ca2—O2x | 151.61 (8) | P1—O4—Ca1xv | 130.16 (8) |
O3ix—Ca2—O1ix | 116.1 (5) | P1—O4—Ca1 | 130.16 (8) |
O3—Ca2—O1ix | 90.3 (5) | Ca1xv—O4—Ca1 | 90.72 (10) |
O1A—Ca2—O1ix | 13.4 (5) | P1—O4—Ca2xii | 97.43 (13) |
O2x—Ca2—O1ix | 148.8 (2) | Ca1xv—O4—Ca2xii | 101.12 (8) |
O3ix—Ca2—O1 | 90.3 (5) | Ca1—O4—Ca2xii | 101.12 (8) |
O3—Ca2—O1 | 116.1 (5) | Cl1xiv—Cl1—Ca2 | 123.2 (5) |
O1A—Ca2—O1 | 13.4 (5) | Cl1xiv—Cl1—Ca2xvii | 123.2 (4) |
O2x—Ca2—O1 | 148.8 (2) | Ca2—Cl1—Ca2xvii | 92.8 (6) |
O1ix—Ca2—O1 | 26.8 (10) | Cl1xiv—Cl1—Ca2xviii | 123.2 (4) |
O3ix—Ca2—O3xi | 78.64 (5) | Ca2—Cl1—Ca2xviii | 92.8 (6) |
O3—Ca2—O3xi | 135.63 (9) | Ca2xvii—Cl1—Ca2xviii | 92.8 (6) |
O1A—Ca2—O3xi | 81.46 (7) | Cl1xiv—Cl1—Ca2xiv | 51.1 (3) |
O2x—Ca2—O3xi | 73.81 (10) | Ca2—Cl1—Ca2xiv | 174.4 (8) |
O1ix—Ca2—O3xi | 88.2 (3) | Ca2xvii—Cl1—Ca2xiv | 91.03 (6) |
O1—Ca2—O3xi | 75.1 (2) | Ca2xviii—Cl1—Ca2xiv | 91.03 (6) |
O3ix—Ca2—O3xii | 135.63 (9) | Cl1xiv—Cl1—Ca2xii | 51.1 (4) |
O3—Ca2—O3xii | 78.64 (5) | Ca2—Cl1—Ca2xii | 91.03 (6) |
O1A—Ca2—O3xii | 81.46 (7) | Ca2xvii—Cl1—Ca2xii | 91.03 (6) |
O2x—Ca2—O3xii | 73.81 (10) | Ca2xviii—Cl1—Ca2xii | 174.4 (8) |
O1ix—Ca2—O3xii | 75.1 (2) | Ca2xiv—Cl1—Ca2xii | 84.8 (5) |
O1—Ca2—O3xii | 88.2 (3) | Cl1xiv—Cl1—Ca2xiii | 51.1 (4) |
O3xi—Ca2—O3xii | 58.18 (11) | Ca2—Cl1—Ca2xiii | 91.03 (6) |
O3ix—Ca2—O4xiii | 71.65 (7) | Ca2xvii—Cl1—Ca2xiii | 174.4 (8) |
O3—Ca2—O4xiii | 71.65 (7) | Ca2xviii—Cl1—Ca2xiii | 91.03 (6) |
O1A—Ca2—O4xiii | 106.27 (7) | Ca2xiv—Cl1—Ca2xiii | 84.8 (5) |
O2x—Ca2—O4xiii | 102.12 (10) | Ca2xii—Cl1—Ca2xiii | 84.8 (5) |
O1ix—Ca2—O4xiii | 105.81 (7) | O1ix—O1—Ca2 | 76.6 (5) |
O1—Ca2—O4xiii | 105.81 (7) | O1ix—O1—Ca2xvii | 76.6 (5) |
O3xi—Ca2—O4xiii | 150.26 (6) | Ca2—O1—Ca2xvii | 114.8 (4) |
O3xii—Ca2—O4xiii | 150.26 (6) | O1ix—O1—Ca2xviii | 76.6 (5) |
O3ix—Ca2—Cl1 | 134.8 (4) | Ca2—O1—Ca2xviii | 114.8 (4) |
O3—Ca2—Cl1 | 71.2 (4) | Ca2xvii—O1—Ca2xviii | 114.8 (4) |
O1A—Ca2—Cl1 | 33.2 (4) | Ca2—O1A—Ca2xvii | 120 |
O2x—Ca2—Cl1 | 137.4 (3) | Ca2—O1A—Ca2xviii | 120 |
O1ix—Ca2—Cl1 | 19.8 (7) | Ca2xvii—O1A—Ca2xviii | 120 |
O1—Ca2—Cl1 | 46.7 (6) | ||
O3xv—P1—O2—Ca2x | −121.71 (10) | P1v—Ca1—O4—Ca1xv | −136.07 (7) |
O3—P1—O2—Ca2x | 121.71 (10) | O4i—Ca1—O4—Ca2xii | −62.43 (11) |
O4—P1—O2—Ca2x | 0 | O4ii—Ca1—O4—Ca2xii | −140.54 (9) |
Ca2xiii—P1—O2—Ca2x | 180 | O2iii—Ca1—O4—Ca2xii | 20.25 (12) |
Ca1xvi—P1—O2—Ca2x | 133.32 (8) | O2iv—Ca1—O4—Ca2xii | 156.87 (16) |
Ca1v—P1—O2—Ca2x | −133.32 (8) | O2v—Ca1—O4—Ca2xii | 95.02 (9) |
Ca2xii—P1—O2—Ca2x | 0 | O3vi—Ca1—O4—Ca2xii | −78.51 (14) |
O3xv—P1—O2—Ca1xvi | 104.97 (11) | O3vii—Ca1—O4—Ca2xii | 29.17 (7) |
O3—P1—O2—Ca1xvi | −11.62 (15) | O3viii—Ca1—O4—Ca2xii | 149.85 (7) |
O4—P1—O2—Ca1xvi | −133.32 (8) | P1iii—Ca1—O4—Ca2xii | 28.31 (7) |
Ca2xiii—P1—O2—Ca1xvi | 46.68 (8) | P1iv—Ca1—O4—Ca2xii | −118.9 (3) |
Ca1v—P1—O2—Ca1xvi | 93.35 (16) | P1v—Ca1—O4—Ca2xii | 122.45 (6) |
Ca2xii—P1—O2—Ca1xvi | −133.32 (8) | O3ix—Ca2—Cl1—Cl1xiv | 158.38 (17) |
Ca2x—P1—O2—Ca1xvi | −133.32 (8) | O3—Ca2—Cl1—Cl1xiv | 16.02 (8) |
O3xv—P1—O2—Ca1v | 11.62 (15) | O1A—Ca2—Cl1—Cl1xiv | 180.000 (12) |
O3—P1—O2—Ca1v | −104.97 (11) | O2x—Ca2—Cl1—Cl1xiv | −44.6 (4) |
O4—P1—O2—Ca1v | 133.32 (8) | O1ix—Ca2—Cl1—Cl1xiv | 180.000 (6) |
Ca2xiii—P1—O2—Ca1v | −46.68 (8) | O1—Ca2—Cl1—Cl1xiv | 180.000 (8) |
Ca1xvi—P1—O2—Ca1v | −93.35 (16) | O3xi—Ca2—Cl1—Cl1xiv | −119.54 (9) |
Ca2xii—P1—O2—Ca1v | 133.32 (8) | O3xii—Ca2—Cl1—Cl1xiv | −69.30 (17) |
Ca2x—P1—O2—Ca1v | 133.32 (8) | O4xiii—Ca2—Cl1—Cl1xiv | 80.92 (10) |
O3xv—P1—O3—Ca2 | 145.66 (18) | Cl1ix—Ca2—Cl1—Cl1xiv | 180.000 (9) |
O2—P1—O3—Ca2 | −100.0 (3) | O3ix—Ca2—Cl1—Ca2xvii | −68.1 (2) |
O4—P1—O3—Ca2 | 21.3 (4) | O3—Ca2—Cl1—Ca2xvii | 149.5 (4) |
Ca2xiii—P1—O3—Ca2 | 151.0 (4) | O1A—Ca2—Cl1—Ca2xvii | −46.5 (3) |
Ca1xvi—P1—O3—Ca2 | −109.9 (3) | O2x—Ca2—Cl1—Ca2xvii | 88.9 (7) |
Ca1v—P1—O3—Ca2 | −150.3 (3) | O1ix—Ca2—Cl1—Ca2xvii | −46.5 (3) |
Ca2xii—P1—O3—Ca2 | 67.8 (3) | O1—Ca2—Cl1—Ca2xvii | −46.5 (3) |
Ca2x—P1—O3—Ca2 | −66.0 (3) | O3xi—Ca2—Cl1—Ca2xvii | 14.0 (4) |
O3xv—P1—O3—Ca2xiii | −5.4 (2) | O3xii—Ca2—Cl1—Ca2xvii | 64.20 (17) |
O2—P1—O3—Ca2xiii | 109.00 (14) | O4xiii—Ca2—Cl1—Ca2xvii | −145.6 (2) |
O4—P1—O3—Ca2xiii | −129.77 (13) | Cl1ix—Ca2—Cl1—Ca2xvii | −46.5 (3) |
Ca1xvi—P1—O3—Ca2xiii | 99.05 (9) | Cl1xiv—Ca2—Cl1—Ca2xvii | 133.5 (3) |
Ca1v—P1—O3—Ca2xiii | 58.66 (13) | O3ix—Ca2—Cl1—Ca2xviii | 24.9 (5) |
Ca2xii—P1—O3—Ca2xiii | −83.21 (9) | O3—Ca2—Cl1—Ca2xviii | −117.5 (3) |
Ca2x—P1—O3—Ca2xiii | 143.02 (7) | O1A—Ca2—Cl1—Ca2xviii | 46.5 (3) |
O3xv—P1—O3—Ca1xvi | −104.40 (18) | O2x—Ca2—Cl1—Ca2xviii | −178.11 (10) |
O2—P1—O3—Ca1xvi | 9.96 (14) | O1ix—Ca2—Cl1—Ca2xviii | 46.5 (3) |
O4—P1—O3—Ca1xvi | 131.19 (12) | O1—Ca2—Cl1—Ca2xviii | 46.5 (3) |
Ca2xiii—P1—O3—Ca1xvi | −99.05 (9) | O3xi—Ca2—Cl1—Ca2xviii | 107.0 (3) |
Ca1v—P1—O3—Ca1xvi | −40.39 (10) | O3xii—Ca2—Cl1—Ca2xviii | 157.2 (5) |
Ca2xii—P1—O3—Ca1xvi | 177.74 (7) | O4xiii—Ca2—Cl1—Ca2xviii | −52.6 (4) |
Ca2x—P1—O3—Ca1xvi | 43.98 (10) | Cl1ix—Ca2—Cl1—Ca2xviii | 46.5 (3) |
O3ix—Ca2—O3—P1 | 110.4 (3) | Cl1xiv—Ca2—Cl1—Ca2xviii | −133.5 (3) |
O1A—Ca2—O3—P1 | −120.2 (3) | O3ix—Ca2—Cl1—Ca2xii | −159.20 (16) |
O2x—Ca2—O3—P1 | 32.4 (3) | O3—Ca2—Cl1—Ca2xii | 58.4 (3) |
O1ix—Ca2—O3—P1 | −116.6 (3) | O1A—Ca2—Cl1—Ca2xii | −137.6 (3) |
O1—Ca2—O3—P1 | −124.2 (3) | O2x—Ca2—Cl1—Ca2xii | −2.2 (6) |
O3xi—Ca2—O3—P1 | −28.9 (5) | O1ix—Ca2—Cl1—Ca2xii | −137.6 (3) |
O3xii—Ca2—O3—P1 | −41.9 (4) | O1—Ca2—Cl1—Ca2xii | −137.6 (3) |
O4xiii—Ca2—O3—P1 | 136.8 (3) | O3xi—Ca2—Cl1—Ca2xii | −77.1 (3) |
Cl1—Ca2—O3—P1 | −111.3 (3) | O3xii—Ca2—Cl1—Ca2xii | −26.89 (12) |
Cl1ix—Ca2—O3—P1 | −132.2 (4) | O4xiii—Ca2—Cl1—Ca2xii | 123.34 (18) |
Cl1xiv—Ca2—O3—P1 | −109.6 (3) | Cl1ix—Ca2—Cl1—Ca2xii | −137.6 (3) |
O3ix—Ca2—O3—Ca2xiii | −102.2 (2) | Cl1xiv—Ca2—Cl1—Ca2xii | 42.4 (3) |
O1A—Ca2—O3—Ca2xiii | 27.17 (13) | O3ix—Ca2—Cl1—Ca2xiii | 116.0 (4) |
O2x—Ca2—O3—Ca2xiii | 179.83 (14) | O3—Ca2—Cl1—Ca2xiii | −26.4 (2) |
O1ix—Ca2—O3—Ca2xiii | 30.74 (17) | O1A—Ca2—Cl1—Ca2xiii | 137.6 (3) |
O1—Ca2—O3—Ca2xiii | 23.2 (2) | O2x—Ca2—Cl1—Ca2xiii | −87.02 (12) |
O3xi—Ca2—O3—Ca2xiii | 118.44 (7) | O1ix—Ca2—Cl1—Ca2xiii | 137.6 (3) |
O3xii—Ca2—O3—Ca2xiii | 105.47 (7) | O1—Ca2—Cl1—Ca2xiii | 137.6 (3) |
O4xiii—Ca2—O3—Ca2xiii | −75.84 (12) | O3xi—Ca2—Cl1—Ca2xiii | −162.0 (2) |
Cl1—Ca2—O3—Ca2xiii | 36.11 (16) | O3xii—Ca2—Cl1—Ca2xiii | −111.7 (4) |
Cl1ix—Ca2—O3—Ca2xiii | 15.2 (3) | O4xiii—Ca2—Cl1—Ca2xiii | 38.5 (4) |
Cl1xiv—Ca2—O3—Ca2xiii | 37.81 (15) | Cl1ix—Ca2—Cl1—Ca2xiii | 137.6 (3) |
O3ix—Ca2—O3—Ca1xvi | 3.0 (2) | Cl1xiv—Ca2—Cl1—Ca2xiii | −42.4 (3) |
O1A—Ca2—O3—Ca1xvi | 132.36 (6) | O3ix—Ca2—O1—O1ix | 164.86 (6) |
O2x—Ca2—O3—Ca1xvi | −74.99 (9) | O3—Ca2—O1—O1ix | 16.91 (11) |
O1ix—Ca2—O3—Ca1xvi | 135.93 (15) | O1A—Ca2—O1—O1ix | 0.000 (7) |
O1—Ca2—O3—Ca1xvi | 128.38 (17) | O2x—Ca2—O1—O1ix | −113.2 (8) |
O3xi—Ca2—O3—Ca1xvi | −136.38 (16) | O3xi—Ca2—O1—O1ix | −116.98 (13) |
O3xii—Ca2—O3—Ca1xvi | −149.34 (8) | O3xii—Ca2—O1—O1ix | −59.50 (6) |
O4xiii—Ca2—O3—Ca1xvi | 29.34 (8) | O4xiii—Ca2—O1—O1ix | 93.87 (15) |
Cl1—Ca2—O3—Ca1xvi | 141.30 (14) | Cl1—Ca2—O1—O1ix | 0.000 (4) |
Cl1ix—Ca2—O3—Ca1xvi | 120.4 (2) | Cl1ix—Ca2—O1—O1ix | 180.000 (6) |
Cl1xiv—Ca2—O3—Ca1xvi | 142.99 (14) | Cl1xiv—Ca2—O1—O1ix | 0.000 (2) |
O3xv—P1—O4—Ca1xv | −172.97 (19) | O3ix—Ca2—O1—Ca2xvii | −127.0 (7) |
O3—P1—O4—Ca1xv | −49.8 (3) | O3—Ca2—O1—Ca2xvii | 85.0 (7) |
O2—P1—O4—Ca1xv | 68.61 (17) | O1A—Ca2—O1—Ca2xvii | 68.1 (7) |
Ca2xiii—P1—O4—Ca1xv | −111.39 (17) | O2x—Ca2—O1—Ca2xvii | −45.2 (15) |
Ca1xvi—P1—O4—Ca1xv | 18.3 (3) | O1ix—Ca2—O1—Ca2xvii | 68.1 (7) |
Ca1v—P1—O4—Ca1xv | 118.97 (9) | O3xi—Ca2—O1—Ca2xvii | −48.9 (6) |
Ca2xii—P1—O4—Ca1xv | −111.39 (17) | O3xii—Ca2—O1—Ca2xvii | 8.6 (7) |
Ca2x—P1—O4—Ca1xv | 68.61 (17) | O4xiii—Ca2—O1—Ca2xvii | 162.0 (6) |
O3xv—P1—O4—Ca1 | 49.8 (3) | Cl1—Ca2—O1—Ca2xvii | 68.1 (7) |
O3—P1—O4—Ca1 | 172.97 (19) | Cl1ix—Ca2—O1—Ca2xvii | −111.9 (7) |
O2—P1—O4—Ca1 | −68.61 (17) | Cl1xiv—Ca2—O1—Ca2xvii | 68.1 (7) |
Ca2xiii—P1—O4—Ca1 | 111.39 (17) | O3ix—Ca2—O1—Ca2xviii | 96.8 (7) |
Ca1xvi—P1—O4—Ca1 | −118.97 (9) | O3—Ca2—O1—Ca2xviii | −51.2 (8) |
Ca1v—P1—O4—Ca1 | −18.3 (3) | O1A—Ca2—O1—Ca2xviii | −68.1 (7) |
Ca2xii—P1—O4—Ca1 | 111.39 (17) | O2x—Ca2—O1—Ca2xviii | 178.66 (8) |
Ca2x—P1—O4—Ca1 | −68.61 (17) | O1ix—Ca2—O1—Ca2xviii | −68.1 (7) |
O3xv—P1—O4—Ca2xii | −61.58 (14) | O3xi—Ca2—O1—Ca2xviii | 174.9 (8) |
O3—P1—O4—Ca2xii | 61.58 (14) | O3xii—Ca2—O1—Ca2xviii | −127.6 (7) |
O2—P1—O4—Ca2xii | 180 | O4xiii—Ca2—O1—Ca2xviii | 25.8 (9) |
Ca2xiii—P1—O4—Ca2xii | 0 | Cl1—Ca2—O1—Ca2xviii | −68.1 (7) |
Ca1xvi—P1—O4—Ca2xii | 129.64 (10) | Cl1ix—Ca2—O1—Ca2xviii | 111.9 (7) |
Ca1v—P1—O4—Ca2xii | −129.64 (10) | Cl1xiv—Ca2—O1—Ca2xviii | −68.1 (7) |
Ca2x—P1—O4—Ca2xii | 180 | O3ix—Ca2—O1A—Ca2xvii | −105.57 (7) |
O4i—Ca1—O4—P1 | −172.2 (2) | O3—Ca2—O1A—Ca2xvii | 105.57 (7) |
O4ii—Ca1—O4—P1 | 109.7 (3) | O2x—Ca2—O1A—Ca2xvii | 0 |
O2iii—Ca1—O4—P1 | −89.5 (2) | O1ix—Ca2—O1A—Ca2xvii | 90 |
O2iv—Ca1—O4—P1 | 47.1 (3) | O1—Ca2—O1A—Ca2xvii | −90 |
O2v—Ca1—O4—P1 | −14.8 (2) | O3xi—Ca2—O1A—Ca2xvii | −29.45 (6) |
O3vi—Ca1—O4—P1 | 171.70 (14) | O3xii—Ca2—O1A—Ca2xvii | 29.45 (6) |
O3vii—Ca1—O4—P1 | −80.62 (19) | O4xiii—Ca2—O1A—Ca2xvii | 180 |
O3viii—Ca1—O4—P1 | 40.1 (2) | Cl1—Ca2—O1A—Ca2xvii | 90 |
P1iii—Ca1—O4—P1 | −81.5 (2) | Cl1ix—Ca2—O1A—Ca2xvii | −90 |
P1iv—Ca1—O4—P1 | 131.3 (2) | Cl1xiv—Ca2—O1A—Ca2xvii | 90 |
P1v—Ca1—O4—P1 | 12.7 (2) | O3ix—Ca2—O1A—Ca2xviii | 74.43 (7) |
O4i—Ca1—O4—Ca1xv | 39.06 (11) | O3—Ca2—O1A—Ca2xviii | −74.43 (7) |
O4ii—Ca1—O4—Ca1xv | −39.06 (11) | O2x—Ca2—O1A—Ca2xviii | 180 |
O2iii—Ca1—O4—Ca1xv | 121.73 (9) | O1ix—Ca2—O1A—Ca2xviii | −90 |
O2iv—Ca1—O4—Ca1xv | −101.65 (18) | O1—Ca2—O1A—Ca2xviii | 90 |
O2v—Ca1—O4—Ca1xv | −163.50 (10) | O3xi—Ca2—O1A—Ca2xviii | 150.55 (6) |
O3vi—Ca1—O4—Ca1xv | 22.97 (18) | O3xii—Ca2—O1A—Ca2xviii | −150.55 (6) |
O3vii—Ca1—O4—Ca1xv | 130.65 (10) | O4xiii—Ca2—O1A—Ca2xviii | 0 |
O3viii—Ca1—O4—Ca1xv | −108.66 (9) | Cl1—Ca2—O1A—Ca2xviii | −90 |
P1iii—Ca1—O4—Ca1xv | 129.79 (7) | Cl1ix—Ca2—O1A—Ca2xviii | 90 |
P1iv—Ca1—O4—Ca1xv | −17.4 (4) | Cl1xiv—Ca2—O1A—Ca2xviii | −90 |
Symmetry codes: (i) −x+y+1, −x+1, z; (ii) −y+1, x−y, z; (iii) x−y+1, x, −z+2; (iv) y, −x+y, −z+2; (v) −x+1, −y+1, −z+2; (vi) y, −x+y, z+1/2; (vii) x−y+1, x, z+1/2; (viii) −x+1, −y+1, z+1/2; (ix) x, y, −z+1/2; (x) −x+1, −y+1, −z+1; (xi) x−y+1, x, z−1/2; (xii) x−y+1, x, −z+1; (xiii) y, −x+y+1, −z+1; (xiv) −x+2, −y+2, −z+1; (xv) x, y, −z+3/2; (xvi) −x+1, −y+1, z−1/2; (xvii) −y+2, x−y+1, z; (xviii) −x+y+1, −x+2, z. |
Ca64(PO4) | F(000) = 1232 |
Mr = 620.36 | Dx = 2.882 Mg m−3 |
Monoclinic, P21/c | Mo Kα radiation, λ = 0.7107 Å |
Hall symbol: -P 2ybc | Cell parameters from 3765 reflections |
a = 12.8348 (6) Å | θ = 2.8–26.4° |
b = 9.0961 (4) Å | µ = 2.77 mm−1 |
c = 12.8365 (5) Å | T = 100 K |
β = 107.434 (2)° | Needle, colourless |
V = 1429.78 (11) Å3 | 0.23 × 0.07 × 0.06 mm |
Z = 4 |
BRUKER APPEX-II CCD diffractometer | 2916 independent reflections |
Radiation source: fine-focus sealed tube | 2303 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.032 |
ω and phi scans | θmax = 26.4°, θmin = 1.7° |
Absorption correction: multi-scan BRUKER SADABS | h = −16→15 |
Tmin = 0.611, Tmax = 0.746 | k = 0→11 |
11763 measured reflections | l = 0→16 |
Refinement on F2 | 205 restraints |
Least-squares matrix: full | Primary atom site location: structure-invariant direct methods |
R[F2 > 2σ(F2)] = 0.042 | Secondary atom site location: difference Fourier map |
wR(F2) = 0.101 | w = 1/[σ2(Fo2) + (0.0418P)2 + 6.137P] where P = (Fo2 + 2Fc2)/3 |
S = 1.06 | (Δ/σ)max = 0.002 |
2916 reflections | Δρmax = 0.93 e Å−3 |
362 parameters | Δρmin = −0.85 e Å−3 |
Ca64(PO4) | V = 1429.78 (11) Å3 |
Mr = 620.36 | Z = 4 |
Monoclinic, P21/c | Mo Kα radiation |
a = 12.8348 (6) Å | µ = 2.77 mm−1 |
b = 9.0961 (4) Å | T = 100 K |
c = 12.8365 (5) Å | 0.23 × 0.07 × 0.06 mm |
β = 107.434 (2)° |
BRUKER APPEX-II CCD diffractometer | 2916 independent reflections |
Absorption correction: multi-scan BRUKER SADABS | 2303 reflections with I > 2σ(I) |
Tmin = 0.611, Tmax = 0.746 | Rint = 0.032 |
11763 measured reflections |
R[F2 > 2σ(F2)] = 0.042 | 362 parameters |
wR(F2) = 0.101 | 205 restraints |
S = 1.06 | Δρmax = 0.93 e Å−3 |
2916 reflections | Δρmin = −0.85 e Å−3 |
Geometry. All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell s.u.'s are taken into account individually in the estimation of s.u.'s in distances, angles and torsion angles; correlations between s.u.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > 2σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Ca1 | 0.79942 (15) | 0.75869 (16) | 0.68890 (11) | 0.0178 (4) | 0.710 (3) |
Ca1B | 0.7475 (4) | 0.7386 (4) | 0.6915 (3) | 0.0178 (4) | 0.290 (3) |
Ca2 | 0.92434 (9) | 0.42777 (11) | 0.81347 (7) | 0.0247 (3) | |
Ca3 | 0.94760 (7) | 0.28044 (11) | 0.54694 (7) | 0.0189 (2) | |
Ca5 | 0.6721 (3) | 0.3543 (4) | 0.3177 (2) | 0.0193 (6) | 0.710 (3) |
Ca5B | 0.6769 (9) | 0.3847 (10) | 0.3422 (7) | 0.0193 (6) | 0.290 (3) |
Ca6 | 0.55930 (7) | 0.72465 (10) | 0.42602 (7) | 0.0143 (2) | |
Ca4 | 0.68052 (8) | 0.08358 (10) | 0.53649 (7) | 0.0197 (2) | |
P1 | 0.84378 (9) | 0.61697 (12) | 0.97220 (8) | 0.0102 (2) | |
O1 | 0.8681 (3) | 0.6745 (4) | 0.8694 (2) | 0.0189 (7) | |
O2 | 0.8543 (5) | 0.4462 (6) | 0.9731 (4) | 0.0102 (13) | 0.710 (3) |
O3 | 0.7327 (4) | 0.6552 (6) | 0.9837 (4) | 0.0163 (12) | 0.710 (3) |
O4 | 0.9319 (4) | 0.6842 (6) | 1.0674 (4) | 0.0185 (13) | 0.710 (3) |
O2B | 0.8847 (13) | 0.4611 (18) | 0.9847 (12) | 0.019 (4) | 0.290 (3) |
O3B | 0.7202 (9) | 0.6257 (12) | 0.9523 (9) | 0.007 (2) | 0.290 (3) |
O4B | 0.9032 (10) | 0.6957 (14) | 1.0822 (9) | 0.012 (3) | 0.290 (3) |
P2 | 0.69970 (9) | 0.41361 (13) | 0.58422 (10) | 0.0175 (3) | |
O5 | 0.6282 (5) | 0.3099 (7) | 0.6211 (5) | 0.0180 (16) | 0.710 (3) |
O6 | 0.6333 (5) | 0.5015 (6) | 0.4847 (4) | 0.0309 (12) | 0.710 (3) |
O7 | 0.7579 (5) | 0.3257 (6) | 0.5138 (5) | 0.0260 (14) | 0.710 (3) |
O8 | 0.7767 (6) | 0.4983 (7) | 0.6808 (6) | 0.0277 (18) | 0.710 (3) |
O6B | 0.6289 (15) | 0.559 (2) | 0.5450 (15) | 0.0309 (12) | 0.213 (8) |
O7B | 0.7778 (10) | 0.3012 (13) | 0.5494 (10) | 0.012 (3) | 0.290 (3) |
O8B | 0.7812 (12) | 0.5083 (16) | 0.6554 (11) | 0.012 (3)* | 0.290 (3) |
P3 | 0.89564 (9) | 0.41934 (12) | 0.28003 (8) | 0.0114 (2) | |
O9 | 0.7841 (5) | 0.4804 (7) | 0.2049 (5) | 0.0142 (15) | 0.710 (3) |
O10 | 0.9432 (4) | 0.3135 (6) | 0.2109 (4) | 0.0221 (11) | 0.710 (3) |
O11 | 0.9708 (3) | 0.5466 (5) | 0.3187 (3) | 0.0147 (9) | 0.710 (3) |
O12 | 0.8668 (4) | 0.3296 (5) | 0.3667 (4) | 0.0139 (10) | 0.710 (3) |
O9B | 0.7944 (12) | 0.5087 (16) | 0.2255 (11) | 0.012 (4) | 0.290 (3) |
O10B | 0.9741 (9) | 0.3828 (13) | 0.2189 (8) | 0.013 (2) | 0.290 (3) |
O11B | 0.9647 (9) | 0.5027 (12) | 0.3973 (8) | 0.020 (2) | 0.290 (3) |
O12B | 0.8571 (8) | 0.2830 (12) | 0.3311 (8) | 0.009 (2) | 0.290 (3) |
P4 | 0.53622 (10) | 0.60767 (12) | 0.16534 (8) | 0.0120 (2) | |
O13 | 0.4219 (3) | 0.6733 (4) | 0.1339 (2) | 0.0204 (7) | |
O14 | 0.6113 (4) | 0.6966 (5) | 0.1119 (3) | 0.0176 (10) | 0.710 (3) |
O15 | 0.5330 (4) | 0.4502 (6) | 0.1224 (4) | 0.0293 (12) | 0.710 (3) |
O16 | 0.5969 (4) | 0.6002 (6) | 0.2891 (4) | 0.0221 (11) | 0.710 (3) |
O14B | 0.5796 (8) | 0.6183 (11) | 0.0716 (7) | 0.010 (2) | 0.290 (3) |
O15B | 0.5199 (8) | 0.4406 (10) | 0.1898 (7) | 0.009 (2) | 0.290 (3) |
O16B | 0.5983 (8) | 0.6880 (12) | 0.2618 (8) | 0.015 (2) | 0.290 (3) |
O6C | 0.597 (4) | 0.487 (6) | 0.518 (4) | 0.0309 (12) | 0.078 (8) |
O5C | 0.6427 (11) | 0.2910 (15) | 0.6450 (11) | 0.009 (3) | 0.290 (3) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Ca1 | 0.0183 (10) | 0.0101 (6) | 0.0196 (5) | −0.0010 (7) | −0.0024 (7) | 0.0067 (4) |
Ca1B | 0.0183 (10) | 0.0101 (6) | 0.0196 (5) | −0.0010 (7) | −0.0024 (7) | 0.0067 (4) |
Ca2 | 0.0336 (6) | 0.0267 (6) | 0.0162 (4) | 0.0068 (5) | 0.0113 (4) | 0.0058 (4) |
Ca3 | 0.0115 (5) | 0.0236 (5) | 0.0189 (4) | −0.0070 (4) | 0.0004 (3) | −0.0097 (4) |
Ca5 | 0.0073 (6) | 0.0165 (16) | 0.0295 (16) | −0.0039 (10) | −0.0014 (11) | 0.0117 (9) |
Ca5B | 0.0073 (6) | 0.0165 (16) | 0.0295 (16) | −0.0039 (10) | −0.0014 (11) | 0.0117 (9) |
Ca6 | 0.0104 (4) | 0.0130 (5) | 0.0171 (4) | 0.0026 (4) | 0.0004 (3) | −0.0071 (3) |
Ca4 | 0.0344 (6) | 0.0113 (5) | 0.0167 (4) | −0.0015 (4) | 0.0128 (4) | −0.0027 (3) |
P1 | 0.0073 (5) | 0.0119 (6) | 0.0105 (5) | 0.0011 (5) | 0.0012 (4) | 0.0024 (4) |
O1 | 0.0193 (10) | 0.0196 (11) | 0.0189 (10) | −0.0001 (8) | 0.0072 (8) | 0.0035 (8) |
O2 | 0.0100 (16) | 0.0099 (16) | 0.0102 (15) | −0.0002 (10) | 0.0023 (10) | 0.0005 (9) |
O3 | 0.0158 (15) | 0.0166 (15) | 0.0166 (14) | 0.0014 (9) | 0.0051 (10) | 0.0008 (9) |
O4 | 0.0183 (16) | 0.0181 (16) | 0.0182 (15) | 0.0005 (10) | 0.0043 (10) | −0.0011 (9) |
O2B | 0.020 (4) | 0.019 (4) | 0.020 (4) | 0.0002 (10) | 0.0058 (15) | 0.0003 (10) |
O3B | 0.006 (3) | 0.006 (3) | 0.007 (3) | 0.0005 (10) | 0.0016 (12) | −0.0006 (10) |
O4B | 0.012 (3) | 0.012 (3) | 0.012 (3) | −0.0004 (10) | 0.0038 (13) | 0.0003 (10) |
P2 | 0.0101 (6) | 0.0098 (6) | 0.0303 (6) | 0.0009 (5) | 0.0023 (5) | 0.0011 (5) |
O5 | 0.0176 (18) | 0.0178 (18) | 0.0187 (18) | −0.0006 (9) | 0.0055 (10) | −0.0001 (10) |
O6 | 0.0306 (13) | 0.0299 (13) | 0.0312 (13) | 0.0005 (6) | 0.0079 (7) | −0.0004 (6) |
O7 | 0.0252 (16) | 0.0278 (16) | 0.0256 (16) | −0.0025 (10) | 0.0085 (10) | −0.0010 (10) |
O8 | 0.028 (2) | 0.027 (2) | 0.027 (2) | −0.0030 (10) | 0.0074 (11) | −0.0003 (10) |
O6B | 0.0306 (13) | 0.0299 (13) | 0.0312 (13) | 0.0005 (6) | 0.0079 (7) | −0.0004 (6) |
O7B | 0.012 (3) | 0.012 (3) | 0.013 (3) | 0.0002 (10) | 0.0039 (12) | 0.0013 (10) |
P3 | 0.0102 (5) | 0.0086 (5) | 0.0155 (5) | 0.0011 (5) | 0.0038 (4) | 0.0017 (4) |
O9 | 0.0144 (17) | 0.0131 (17) | 0.0141 (17) | 0.0008 (10) | 0.0029 (10) | 0.0011 (10) |
O10 | 0.0231 (14) | 0.0217 (14) | 0.0210 (13) | 0.0022 (9) | 0.0058 (9) | −0.0024 (9) |
O11 | 0.0147 (12) | 0.0149 (12) | 0.0143 (12) | −0.0020 (9) | 0.0042 (9) | −0.0004 (9) |
O12 | 0.0144 (13) | 0.0136 (13) | 0.0134 (12) | −0.0001 (9) | 0.0039 (9) | 0.0012 (9) |
O9B | 0.013 (4) | 0.012 (4) | 0.012 (4) | 0.0003 (10) | 0.0031 (15) | 0.0002 (10) |
O10B | 0.013 (2) | 0.014 (2) | 0.013 (2) | −0.0005 (10) | 0.0046 (12) | 0.0006 (10) |
O11B | 0.020 (3) | 0.020 (3) | 0.020 (3) | 0.0003 (10) | 0.0056 (12) | −0.0005 (10) |
O12B | 0.009 (2) | 0.008 (2) | 0.009 (2) | −0.0001 (10) | 0.0024 (12) | 0.0007 (10) |
P4 | 0.0192 (6) | 0.0094 (5) | 0.0084 (5) | 0.0026 (5) | 0.0056 (4) | −0.0003 (4) |
O13 | 0.0209 (11) | 0.0208 (11) | 0.0210 (10) | 0.0026 (9) | 0.0088 (8) | 0.0012 (8) |
O14 | 0.0162 (13) | 0.0184 (13) | 0.0179 (12) | −0.0007 (9) | 0.0048 (9) | 0.0022 (9) |
O15 | 0.0283 (15) | 0.0280 (15) | 0.0313 (14) | −0.0004 (10) | 0.0086 (10) | −0.0030 (9) |
O16 | 0.0221 (13) | 0.0234 (14) | 0.0205 (13) | 0.0027 (9) | 0.0058 (9) | 0.0003 (9) |
O14B | 0.011 (2) | 0.011 (2) | 0.010 (2) | 0.0008 (10) | 0.0040 (11) | 0.0002 (10) |
O15B | 0.009 (2) | 0.008 (2) | 0.009 (2) | −0.0001 (10) | 0.0016 (11) | 0.0005 (10) |
O16B | 0.015 (2) | 0.015 (2) | 0.015 (2) | −0.0011 (10) | 0.0046 (12) | −0.0008 (10) |
O6C | 0.0306 (13) | 0.0299 (13) | 0.0312 (13) | 0.0005 (6) | 0.0079 (7) | −0.0004 (6) |
O5C | 0.009 (3) | 0.009 (3) | 0.008 (3) | 0.0000 (10) | 0.0025 (14) | 0.0002 (10) |
Ca1—O1 | 2.347 (3) | Ca4—O5 | 2.511 (6) |
Ca1—O14i | 2.354 (5) | Ca4—O9Bvi | 2.570 (14) |
Ca1—O8 | 2.385 (7) | Ca4—O2vii | 2.607 (6) |
Ca1—O9i | 2.395 (6) | P1—O2B | 1.503 (16) |
Ca1—O3ii | 2.633 (6) | P1—O3 | 1.517 (5) |
Ca1—O4ii | 2.680 (6) | P1—O4 | 1.522 (5) |
Ca1—O11i | 2.925 (5) | P1—O3B | 1.531 (11) |
Ca1—P1ii | 3.2078 (18) | P1—O1 | 1.537 (3) |
Ca1—P3i | 3.2565 (19) | P1—O2 | 1.559 (6) |
Ca1—P2 | 3.502 (2) | P1—O4B | 1.563 (12) |
Ca1—P4i | 3.517 (2) | P1—Ca4vi | 3.0718 (14) |
Ca1—Ca2 | 3.5570 (17) | P1—Ca3xii | 3.1360 (14) |
Ca1B—O8B | 2.216 (15) | P1—Ca1i | 3.2078 (18) |
Ca1B—O8 | 2.229 (8) | P1—Ca2iv | 3.4184 (14) |
Ca1B—O9Bi | 2.383 (15) | O1—Ca3xii | 2.481 (3) |
Ca1B—O1 | 2.415 (5) | O2—Ca3vi | 2.429 (5) |
Ca1B—O16Bi | 2.442 (11) | O2—Ca4vi | 2.607 (6) |
Ca1B—O14Bi | 2.592 (11) | O3—Ca6i | 2.389 (5) |
Ca1B—O6B | 2.61 (2) | O3—Ca4vi | 2.428 (5) |
Ca1B—O4Bii | 2.828 (13) | O3—Ca1i | 2.633 (6) |
Ca1B—P4i | 2.980 (5) | O4—Ca2iv | 2.256 (5) |
Ca1B—P2 | 3.242 (4) | O4—Ca3xii | 2.583 (6) |
Ca1B—Ca6 | 3.540 (4) | O4—Ca1i | 2.680 (6) |
Ca1B—Ca4iii | 3.677 (4) | O2B—Ca4vi | 2.918 (15) |
Ca2—O4iv | 2.256 (5) | O3B—Ca4vi | 2.320 (11) |
Ca2—O8 | 2.229 (7) | O3B—Ca6i | 2.411 (11) |
Ca2—O11v | 2.472 (4) | O4B—Ca1Bi | 2.828 (13) |
Ca2—O2 | 2.478 (5) | P2—O8B | 1.448 (14) |
Ca2—O1 | 2.526 (3) | P2—O5 | 1.489 (6) |
Ca2—O12vi | 2.607 (5) | P2—O6C | 1.49 (5) |
Ca2—O10vi | 2.608 (5) | P2—O8 | 1.541 (7) |
Ca2—O10v | 2.974 (6) | P2—O6 | 1.531 (5) |
Ca2—P1 | 3.0733 (14) | P2—O7 | 1.555 (6) |
Ca2—P3vi | 3.1928 (15) | P2—O7B | 1.587 (12) |
Ca2—P3v | 3.2210 (15) | P2—O6B | 1.598 (18) |
Ca2—P1iv | 3.4184 (14) | P2—O5C | 1.652 (14) |
Ca3—O12 | 2.278 (4) | O5—Ca6x | 2.320 (6) |
Ca3—O10vi | 2.287 (5) | O5—Ca5vi | 2.841 (7) |
Ca3—O11v | 2.338 (4) | O6—O6C | 0.74 (5) |
Ca3—O7 | 2.378 (6) | O7—O7B | 0.503 (11) |
Ca3—O2vii | 2.429 (5) | O8—O8B | 0.359 (15) |
Ca3—O1viii | 2.481 (3) | O6B—O6C | 0.79 (5) |
Ca3—O4viii | 2.583 (6) | P3—O10B | 1.488 (10) |
Ca3—P1viii | 3.1360 (14) | P3—O11 | 1.493 (4) |
Ca3—Ca2vii | 3.4816 (13) | P3—O12 | 1.513 (4) |
Ca3—P3 | 3.5229 (14) | P3—O9B | 1.515 (14) |
Ca3—P2 | 3.5682 (15) | P3—O12B | 1.551 (10) |
Ca5—O13ix | 2.237 (5) | P3—O10 | 1.553 (5) |
Ca5—O12 | 2.397 (6) | P3—O9 | 1.569 (6) |
Ca5—O16 | 2.420 (6) | P3—O11B | 1.681 (11) |
Ca5—O7 | 2.441 (7) | P3—Ca2vii | 3.1928 (15) |
Ca5—O5Cvii | 2.511 (14) | P3—Ca2v | 3.2210 (15) |
Ca5—O9 | 2.594 (7) | O9—Ca4vii | 2.248 (6) |
Ca5—O6 | 2.697 (6) | O9—Ca1ii | 2.395 (6) |
Ca5—O15 | 2.748 (6) | O10—Ca3vii | 2.287 (5) |
Ca5—O5vii | 2.841 (7) | O10—Ca2vii | 2.608 (5) |
Ca5—P3 | 3.106 (4) | O10—Ca2v | 2.974 (6) |
Ca5—P4 | 3.183 (4) | O11—Ca3v | 2.338 (4) |
Ca5—P2 | 3.375 (3) | O11—Ca2v | 2.472 (4) |
Ca5B—O7 | 2.202 (12) | O11—Ca1ii | 2.925 (5) |
Ca5B—O13ix | 2.374 (11) | O12—Ca2vii | 2.607 (5) |
Ca5B—O15B | 2.405 (14) | O9B—Ca1Bii | 2.383 (15) |
Ca5B—O12B | 2.534 (15) | O9B—Ca4vii | 2.570 (14) |
Ca5B—O9B | 2.672 (18) | P4—O16B | 1.452 (10) |
Ca5B—O7B | 2.695 (16) | P4—O14B | 1.472 (9) |
Ca5B—O6C | 2.90 (5) | P4—O13 | 1.522 (3) |
Ca5B—O5Cvii | 2.914 (16) | P4—O15 | 1.530 (5) |
Ca5B—O16B | 3.012 (15) | P4—O16 | 1.547 (5) |
Ca5B—P2 | 3.043 (9) | P4—O14 | 1.565 (4) |
Ca5B—P3 | 3.156 (11) | P4—O15B | 1.578 (9) |
Ca5B—P4 | 3.174 (11) | P4—Ca1Bii | 2.980 (5) |
Ca6—O6B | 2.142 (18) | P4—Ca4xi | 3.1906 (15) |
Ca6—O16 | 2.261 (5) | P4—Ca4vii | 3.3208 (14) |
Ca6—O6 | 2.272 (5) | O13—Ca5xi | 2.237 (5) |
Ca6—O14Bi | 2.304 (9) | O13—Ca4xi | 2.336 (3) |
Ca6—O5x | 2.320 (6) | O13—Ca5Bxi | 2.374 (11) |
Ca6—O16B | 2.332 (10) | O14—Ca1ii | 2.354 (5) |
Ca6—O15xi | 2.358 (5) | O14—Ca6ii | 2.387 (4) |
Ca6—O14i | 2.387 (4) | O14—Ca4vii | 2.955 (5) |
Ca6—O3ii | 2.389 (5) | O15—Ca6ix | 2.358 (5) |
Ca6—O3Bii | 2.411 (11) | O15—Ca4vii | 2.479 (5) |
Ca6—O6C | 2.45 (5) | O15—Ca4xi | 3.129 (5) |
Ca6—O5Cx | 2.482 (14) | O14B—Ca6ii | 2.304 (9) |
Ca4—O9vi | 2.248 (6) | O14B—Ca4vii | 2.368 (10) |
Ca4—O7B | 2.320 (12) | O14B—Ca1Bii | 2.592 (11) |
Ca4—O3Bvii | 2.320 (11) | O15B—Ca6ix | 2.489 (9) |
Ca4—O13ix | 2.336 (3) | O16B—Ca1Bii | 2.442 (11) |
Ca4—O14Bvi | 2.368 (10) | O6C—Ca6x | 3.02 (6) |
Ca4—O3vii | 2.428 (5) | O5C—Ca6x | 2.482 (14) |
Ca4—O7 | 2.469 (6) | O5C—Ca5vi | 2.511 (14) |
Ca4—O15vi | 2.479 (5) | O5C—Ca5Bvi | 2.914 (15) |
Ca4—O5C | 2.478 (14) | ||
O1—Ca1—O14i | 120.39 (15) | O3Bvii—Ca4—O13ix | 89.5 (3) |
O1—Ca1—O8 | 73.96 (19) | O9vi—Ca4—O14Bvi | 79.4 (3) |
O14i—Ca1—O8 | 93.3 (2) | O7B—Ca4—O14Bvi | 164.1 (4) |
O1—Ca1—O9i | 104.78 (17) | O3Bvii—Ca4—O14Bvi | 70.2 (4) |
O14i—Ca1—O9i | 76.37 (19) | O13ix—Ca4—O14Bvi | 105.2 (2) |
O8—Ca1—O9i | 167.3 (2) | O9vi—Ca4—O3vii | 84.5 (2) |
O1—Ca1—O3ii | 176.39 (16) | O7B—Ca4—O3vii | 126.6 (3) |
O14i—Ca1—O3ii | 62.81 (15) | O3Bvii—Ca4—O3vii | 11.1 (3) |
O8—Ca1—O3ii | 104.7 (2) | O13ix—Ca4—O3vii | 100.13 (15) |
O9i—Ca1—O3ii | 77.32 (18) | O14Bvi—Ca4—O3vii | 64.6 (3) |
O1—Ca1—O4ii | 121.43 (15) | O9vi—Ca4—O7 | 101.6 (2) |
O14i—Ca1—O4ii | 118.14 (16) | O7B—Ca4—O7 | 11.5 (3) |
O8—Ca1—O4ii | 104.9 (2) | O3Bvii—Ca4—O7 | 121.7 (3) |
O9i—Ca1—O4ii | 86.59 (19) | O13ix—Ca4—O7 | 73.24 (16) |
O3ii—Ca1—O4ii | 55.47 (16) | O14Bvi—Ca4—O7 | 167.7 (3) |
O1—Ca1—O11i | 68.86 (12) | O3vii—Ca4—O7 | 127.64 (18) |
O14i—Ca1—O11i | 129.50 (15) | O9vi—Ca4—O15vi | 81.4 (2) |
O8—Ca1—O11i | 133.44 (19) | O7B—Ca4—O15vi | 122.7 (3) |
O9i—Ca1—O11i | 54.43 (17) | O3Bvii—Ca4—O15vi | 114.1 (3) |
O3ii—Ca1—O11i | 110.69 (15) | O13ix—Ca4—O15vi | 99.75 (14) |
O4ii—Ca1—O11i | 73.39 (14) | O14Bvi—Ca4—O15vi | 44.3 (3) |
O1—Ca1—P1ii | 149.23 (11) | O3vii—Ca4—O15vi | 108.92 (17) |
O14i—Ca1—P1ii | 90.06 (11) | O7—Ca4—O15vi | 123.43 (18) |
O8—Ca1—P1ii | 111.32 (17) | O9vi—Ca4—O5C | 79.4 (4) |
O9i—Ca1—P1ii | 76.43 (15) | O7B—Ca4—O5C | 60.1 (4) |
O3ii—Ca1—P1ii | 27.96 (11) | O3Bvii—Ca4—O5C | 173.7 (4) |
O4ii—Ca1—P1ii | 28.19 (11) | O13ix—Ca4—O5C | 96.3 (3) |
O11i—Ca1—P1ii | 88.95 (9) | O14Bvi—Ca4—O5C | 105.8 (4) |
O1—Ca1—P3i | 87.08 (9) | O3vii—Ca4—O5C | 162.7 (3) |
O14i—Ca1—P3i | 103.07 (12) | O7—Ca4—O5C | 62.6 (3) |
O8—Ca1—P3i | 159.56 (17) | O15vi—Ca4—O5C | 62.6 (3) |
O9i—Ca1—P3i | 27.16 (15) | O9vi—Ca4—O5 | 87.4 (2) |
O3ii—Ca1—P3i | 93.82 (12) | O7B—Ca4—O5 | 58.5 (3) |
O4ii—Ca1—P3i | 78.25 (13) | O3Bvii—Ca4—O5 | 177.2 (3) |
O11i—Ca1—P3i | 27.28 (9) | O13ix—Ca4—O5 | 88.28 (17) |
P1ii—Ca1—P3i | 81.24 (5) | O14Bvi—Ca4—O5 | 108.7 (3) |
O1—Ca1—P2 | 94.15 (9) | O3vii—Ca4—O5 | 170.3 (2) |
O14i—Ca1—P2 | 77.47 (12) | O7—Ca4—O5 | 59.25 (19) |
O8—Ca1—P2 | 21.14 (17) | O15vi—Ca4—O5 | 64.56 (19) |
O9i—Ca1—P2 | 152.99 (16) | O5C—Ca4—O5 | 8.1 (3) |
O3ii—Ca1—P2 | 84.88 (12) | O9vi—Ca4—O9Bvi | 4.1 (4) |
O4ii—Ca1—P2 | 99.96 (13) | O7B—Ca4—O9Bvi | 94.0 (4) |
O11i—Ca1—P2 | 152.54 (10) | O3Bvii—Ca4—O9Bvi | 91.7 (4) |
P1ii—Ca1—P2 | 97.05 (5) | O13ix—Ca4—O9Bvi | 178.6 (3) |
P3i—Ca1—P2 | 178.19 (6) | O14Bvi—Ca4—O9Bvi | 75.9 (4) |
O1—Ca1—P4i | 105.36 (10) | O3vii—Ca4—O9Bvi | 81.1 (3) |
O14i—Ca1—P4i | 20.98 (10) | O7—Ca4—O9Bvi | 105.5 (4) |
O8—Ca1—P4i | 103.76 (18) | O15vi—Ca4—O9Bvi | 80.4 (4) |
O9i—Ca1—P4i | 64.12 (15) | O5C—Ca4—O9Bvi | 82.5 (5) |
O3ii—Ca1—P4i | 78.17 (12) | O5—Ca4—O9Bvi | 90.6 (4) |
O4ii—Ca1—P4i | 130.05 (12) | O9vi—Ca4—O2vii | 87.6 (2) |
O11i—Ca1—P4i | 112.25 (9) | O7B—Ca4—O2vii | 67.6 (3) |
P1ii—Ca1—P4i | 102.65 (4) | O3Bvii—Ca4—O2vii | 56.1 (3) |
P3i—Ca1—P4i | 88.35 (4) | O13ix—Ca4—O2vii | 92.20 (14) |
P2—Ca1—P4i | 92.61 (5) | O14Bvi—Ca4—O2vii | 123.2 (3) |
O1—Ca1—Ca2 | 45.13 (8) | O3vii—Ca4—O2vii | 59.13 (17) |
O14i—Ca1—Ca2 | 127.06 (13) | O7—Ca4—O2vii | 69.13 (18) |
O8—Ca1—Ca2 | 37.99 (17) | O15vi—Ca4—O2vii | 164.71 (17) |
O9i—Ca1—Ca2 | 146.88 (15) | O5C—Ca4—O2vii | 125.8 (3) |
O3ii—Ca1—Ca2 | 132.00 (12) | O5—Ca4—O2vii | 125.78 (19) |
O4ii—Ca1—Ca2 | 98.43 (13) | O9Bvi—Ca4—O2vii | 87.9 (4) |
O11i—Ca1—Ca2 | 95.49 (9) | O2B—P1—O3 | 120.9 (6) |
P1ii—Ca1—Ca2 | 121.00 (6) | O2B—P1—O4 | 98.1 (6) |
P3i—Ca1—Ca2 | 121.89 (5) | O3—P1—O4 | 108.9 (3) |
P2—Ca1—Ca2 | 58.51 (3) | O2B—P1—O3B | 112.2 (7) |
P4i—Ca1—Ca2 | 128.55 (6) | O4—P1—O3B | 126.6 (5) |
O8B—Ca1B—O8 | 9.3 (4) | O2B—P1—O1 | 105.0 (6) |
O8B—Ca1B—O9Bi | 153.7 (6) | O3—P1—O1 | 116.4 (2) |
O8—Ca1B—O9Bi | 156.9 (5) | O4—P1—O1 | 105.0 (2) |
O8B—Ca1B—O1 | 81.9 (4) | O3B—P1—O1 | 107.8 (4) |
O8—Ca1B—O1 | 75.5 (2) | O3—P1—O2 | 108.0 (3) |
O9Bi—Ca1B—O1 | 90.3 (4) | O4—P1—O2 | 110.6 (3) |
O8B—Ca1B—O16Bi | 124.0 (5) | O3B—P1—O2 | 97.8 (5) |
O8—Ca1B—O16Bi | 117.1 (4) | O1—P1—O2 | 107.8 (2) |
O9Bi—Ca1B—O16Bi | 81.4 (5) | O2B—P1—O4B | 106.0 (7) |
O1—Ca1B—O16Bi | 93.9 (3) | O3—P1—O4B | 91.5 (5) |
O8B—Ca1B—O14Bi | 122.0 (5) | O3B—P1—O4B | 109.1 (6) |
O8—Ca1B—O14Bi | 125.5 (3) | O1—P1—O4B | 116.8 (5) |
O9Bi—Ca1B—O14Bi | 75.2 (4) | O2—P1—O4B | 115.6 (5) |
O1—Ca1B—O14Bi | 150.0 (3) | O2B—P1—Ca4vi | 69.9 (6) |
O16Bi—Ca1B—O14Bi | 58.5 (3) | O3—P1—Ca4vi | 51.2 (2) |
O8B—Ca1B—O6B | 50.6 (5) | O4—P1—Ca4vi | 115.2 (2) |
O8—Ca1B—O6B | 54.1 (4) | O3B—P1—Ca4vi | 47.1 (4) |
O9Bi—Ca1B—O6B | 142.8 (5) | O1—P1—Ca4vi | 139.79 (13) |
O1—Ca1B—O6B | 126.9 (4) | O2—P1—Ca4vi | 58.1 (2) |
O16Bi—Ca1B—O6B | 94.8 (5) | O4B—P1—Ca4vi | 102.5 (5) |
O14Bi—Ca1B—O6B | 71.6 (5) | O2B—P1—Ca2 | 50.7 (6) |
O8B—Ca1B—O4Bii | 83.4 (5) | O3—P1—Ca2 | 134.9 (2) |
O8—Ca1B—O4Bii | 91.1 (4) | O4—P1—Ca2 | 116.1 (2) |
O9Bi—Ca1B—O4Bii | 73.2 (5) | O3B—P1—Ca2 | 117.1 (4) |
O1—Ca1B—O4Bii | 99.9 (3) | O1—P1—Ca2 | 54.95 (12) |
O16Bi—Ca1B—O4Bii | 151.0 (4) | O2—P1—Ca2 | 53.23 (19) |
O14Bi—Ca1B—O4Bii | 100.7 (3) | O4B—P1—Ca2 | 133.3 (5) |
O6B—Ca1B—O4Bii | 97.0 (5) | Ca4vi—P1—Ca2 | 103.75 (4) |
O8B—Ca1B—P4i | 130.4 (4) | O2B—P1—Ca3xii | 100.2 (6) |
O8—Ca1B—P4i | 128.1 (3) | O3—P1—Ca3xii | 138.4 (2) |
O9Bi—Ca1B—P4i | 74.9 (4) | O4—P1—Ca3xii | 55.0 (2) |
O1—Ca1B—P4i | 121.59 (18) | O3B—P1—Ca3xii | 145.9 (4) |
O16Bi—Ca1B—P4i | 29.0 (2) | O1—P1—Ca3xii | 51.17 (12) |
O14Bi—Ca1B—P4i | 29.6 (2) | O2—P1—Ca3xii | 113.5 (2) |
O6B—Ca1B—P4i | 84.1 (4) | O4B—P1—Ca3xii | 69.9 (5) |
O4Bii—Ca1B—P4i | 126.8 (3) | Ca4vi—P1—Ca3xii | 165.88 (4) |
O8B—Ca1B—P2 | 22.0 (4) | Ca2—P1—Ca3xii | 75.45 (4) |
O8—Ca1B—P2 | 24.95 (18) | O2B—P1—Ca1i | 112.8 (6) |
O9Bi—Ca1B—P2 | 164.4 (4) | O3—P1—Ca1i | 54.5 (2) |
O1—Ca1B—P2 | 99.64 (15) | O4—P1—Ca1i | 56.3 (2) |
O16Bi—Ca1B—P2 | 109.7 (3) | O3B—P1—Ca1i | 71.5 (4) |
O14Bi—Ca1B—P2 | 100.8 (2) | O1—P1—Ca1i | 139.42 (14) |
O6B—Ca1B—P2 | 29.2 (4) | O2—P1—Ca1i | 112.47 (19) |
O4Bii—Ca1B—P2 | 93.1 (3) | Ca4vi—P1—Ca1i | 70.36 (4) |
P4i—Ca1B—P2 | 109.27 (14) | Ca2—P1—Ca1i | 162.69 (5) |
O8B—Ca1B—Ca6 | 83.4 (4) | Ca3xii—P1—Ca1i | 106.16 (5) |
O8—Ca1B—Ca6 | 89.1 (2) | O2B—P1—Ca2iv | 67.1 (6) |
O9Bi—Ca1B—Ca6 | 105.8 (4) | O3—P1—Ca2iv | 124.5 (2) |
O1—Ca1B—Ca6 | 163.88 (18) | O3B—P1—Ca2iv | 138.5 (4) |
O16Bi—Ca1B—Ca6 | 88.9 (3) | O1—P1—Ca2iv | 112.32 (13) |
O14Bi—Ca1B—Ca6 | 40.6 (2) | O2—P1—Ca2iv | 79.8 (2) |
O6B—Ca1B—Ca6 | 37.0 (4) | Ca4vi—P1—Ca2iv | 102.27 (4) |
O4Bii—Ca1B—Ca6 | 84.8 (3) | Ca2—P1—Ca2iv | 94.71 (4) |
P4i—Ca1B—Ca6 | 64.71 (8) | Ca3xii—P1—Ca2iv | 64.00 (3) |
P2—Ca1B—Ca6 | 64.57 (8) | Ca1i—P1—Ca2iv | 71.46 (4) |
O8B—Ca1B—Ca4iii | 136.3 (4) | P1—O1—Ca1 | 147.79 (19) |
O8—Ca1B—Ca4iii | 145.1 (2) | P1—O1—Ca1B | 131.0 (2) |
O9Bi—Ca1B—Ca4iii | 44.1 (3) | P1—O1—Ca3xii | 99.97 (15) |
O1—Ca1B—Ca4iii | 134.24 (17) | Ca1—O1—Ca3xii | 109.17 (13) |
O16Bi—Ca1B—Ca4iii | 83.4 (3) | Ca1B—O1—Ca3xii | 124.99 (17) |
O14Bi—Ca1B—Ca4iii | 39.9 (2) | P1—O1—Ca2 | 95.19 (15) |
O6B—Ca1B—Ca4iii | 98.8 (4) | Ca1—O1—Ca2 | 93.69 (11) |
O4Bii—Ca1B—Ca4iii | 68.7 (3) | Ca1B—O1—Ca2 | 95.90 (15) |
P4i—Ca1B—Ca4iii | 58.74 (7) | Ca3xii—O1—Ca2 | 98.73 (11) |
P2—Ca1B—Ca4iii | 124.38 (11) | P1—O2—Ca3vi | 151.7 (3) |
Ca6—Ca1B—Ca4iii | 61.85 (6) | P1—O2—Ca2 | 96.5 (2) |
O4iv—Ca2—O8 | 169.5 (2) | Ca3vi—O2—Ca2 | 90.39 (18) |
O4iv—Ca2—O11v | 90.28 (18) | P1—O2—Ca4vi | 91.5 (2) |
O8—Ca2—O11v | 87.8 (2) | Ca3vi—O2—Ca4vi | 99.09 (19) |
O4iv—Ca2—O2 | 83.99 (19) | Ca2—O2—Ca4vi | 143.8 (2) |
O8—Ca2—O2 | 100.2 (2) | P1—O3—Ca6i | 152.9 (3) |
O11v—Ca2—O2 | 165.49 (17) | P1—O3—Ca4vi | 99.7 (2) |
O4iv—Ca2—O1 | 116.97 (16) | Ca6i—O3—Ca4vi | 100.76 (19) |
O8—Ca2—O1 | 73.23 (19) | P1—O3—Ca1i | 97.6 (2) |
O11v—Ca2—O1 | 111.81 (12) | Ca6i—O3—Ca1i | 99.65 (19) |
O2—Ca2—O1 | 59.99 (15) | Ca4vi—O3—Ca1i | 91.20 (17) |
O4iv—Ca2—O12vi | 69.84 (18) | P1—O4—Ca2iv | 128.5 (3) |
O8—Ca2—O12vi | 102.5 (2) | P1—O4—Ca3xii | 96.2 (2) |
O11v—Ca2—O12vi | 121.33 (14) | Ca2iv—O4—Ca3xii | 91.8 (2) |
O2—Ca2—O12vi | 69.04 (17) | P1—O4—Ca1i | 95.5 (3) |
O1—Ca2—O12vi | 126.57 (12) | Ca2iv—O4—Ca1i | 103.0 (2) |
O4iv—Ca2—O10vi | 77.40 (18) | Ca3xii—O4—Ca1i | 149.0 (2) |
O8—Ca2—O10vi | 92.4 (2) | P1—O2B—Ca4vi | 81.2 (6) |
O11v—Ca2—O10vi | 65.22 (14) | P1—O3B—Ca4vi | 103.9 (5) |
O2—Ca2—O10vi | 125.88 (17) | P1—O3B—Ca6i | 148.6 (7) |
O1—Ca2—O10vi | 165.62 (13) | Ca4vi—O3B—Ca6i | 103.3 (4) |
O12vi—Ca2—O10vi | 56.85 (14) | P1—O4B—Ca1Bi | 108.6 (6) |
O4iv—Ca2—O10v | 92.94 (17) | O8B—P2—O5 | 125.0 (6) |
O8—Ca2—O10v | 94.2 (2) | O8B—P2—O6C | 116 (2) |
O11v—Ca2—O10v | 53.65 (13) | O5—P2—O6C | 86 (2) |
O2—Ca2—O10v | 113.19 (17) | O5—P2—O8 | 111.7 (4) |
O1—Ca2—O10v | 63.11 (12) | O6C—P2—O8 | 119 (2) |
O12vi—Ca2—O10v | 162.55 (14) | O8B—P2—O6 | 109.4 (6) |
O10vi—Ca2—O10v | 118.06 (5) | O5—P2—O6 | 110.7 (3) |
O4iv—Ca2—P1 | 99.94 (14) | O8—P2—O6 | 118.2 (3) |
O8—Ca2—P1 | 88.13 (18) | O8B—P2—O7 | 106.9 (6) |
O11v—Ca2—P1 | 139.69 (11) | O5—P2—O7 | 108.0 (3) |
O2—Ca2—P1 | 30.27 (13) | O6C—P2—O7 | 113 (2) |
O1—Ca2—P1 | 29.86 (7) | O8—P2—O7 | 114.9 (3) |
O12vi—Ca2—P1 | 98.68 (10) | O6—P2—O7 | 91.6 (3) |
O10vi—Ca2—P1 | 155.05 (11) | O8B—P2—O7B | 99.4 (7) |
O10v—Ca2—P1 | 86.73 (9) | O5—P2—O7B | 100.6 (5) |
O4iv—Ca2—P3vi | 71.50 (14) | O6C—P2—O7B | 131 (2) |
O8—Ca2—P3vi | 98.31 (18) | O8—P2—O7B | 104.0 (5) |
O11v—Ca2—P3vi | 93.77 (10) | O6—P2—O7B | 110.0 (5) |
O2—Ca2—P3vi | 97.02 (14) | O8B—P2—O6B | 86.7 (10) |
O1—Ca2—P3vi | 152.30 (8) | O5—P2—O6B | 106.1 (7) |
O12vi—Ca2—P3vi | 27.98 (10) | O8—P2—O6B | 90.4 (8) |
O10vi—Ca2—P3vi | 28.87 (10) | O7—P2—O6B | 124.7 (7) |
O10v—Ca2—P3vi | 144.58 (10) | O7B—P2—O6B | 142.4 (8) |
P1—Ca2—P3vi | 126.49 (4) | O8B—P2—O5C | 116.2 (7) |
O4iv—Ca2—P3v | 85.14 (15) | O6C—P2—O5C | 97 (2) |
O8—Ca2—P3v | 97.56 (18) | O8—P2—O5C | 103.0 (5) |
O11v—Ca2—P3v | 26.46 (10) | O6—P2—O5C | 122.1 (5) |
O2—Ca2—P3v | 139.24 (15) | O7—P2—O5C | 106.6 (5) |
O1—Ca2—P3v | 91.15 (8) | O7B—P2—O5C | 96.0 (6) |
O12vi—Ca2—P3v | 140.96 (10) | O6B—P2—O5C | 114.6 (8) |
O10vi—Ca2—P3v | 89.41 (11) | O8B—P2—Ca5B | 121.7 (6) |
O10v—Ca2—P3v | 28.68 (9) | O5—P2—Ca5B | 112.9 (3) |
P1—Ca2—P3v | 115.25 (4) | O6C—P2—Ca5B | 70 (2) |
P3vi—Ca2—P3v | 116.34 (4) | O8—P2—Ca5B | 135.0 (3) |
O4iv—Ca2—P1iv | 20.39 (14) | O6—P2—Ca5B | 48.3 (3) |
O8—Ca2—P1iv | 170.05 (18) | O7B—P2—Ca5B | 62.1 (5) |
O11v—Ca2—P1iv | 92.39 (10) | O6B—P2—Ca5B | 83.0 (7) |
O2—Ca2—P1iv | 77.66 (13) | O5C—P2—Ca5B | 120.2 (5) |
O1—Ca2—P1iv | 97.53 (8) | O8B—P2—Ca4 | 135.2 (6) |
O12vi—Ca2—P1iv | 85.92 (10) | O5—P2—Ca4 | 54.7 (2) |
O10vi—Ca2—P1iv | 96.67 (11) | O6C—P2—Ca4 | 109 (2) |
O10v—Ca2—P1iv | 77.97 (9) | O8—P2—Ca4 | 130.2 (3) |
P1—Ca2—P1iv | 85.29 (4) | O6—P2—Ca4 | 110.7 (2) |
P3vi—Ca2—P1iv | 91.61 (4) | O7—P2—Ca4 | 53.4 (2) |
P3v—Ca2—P1iv | 78.61 (4) | O7B—P2—Ca4 | 48.0 (4) |
O12—Ca3—O10vi | 151.43 (17) | O6B—P2—Ca4 | 138.1 (8) |
O12—Ca3—O11v | 125.76 (17) | O5C—P2—Ca4 | 54.0 (5) |
O10vi—Ca3—O11v | 72.64 (16) | Ca5B—P2—Ca4 | 74.54 (18) |
O12—Ca3—O7 | 69.77 (18) | O5—P2—Ca1B | 120.0 (3) |
O10vi—Ca3—O7 | 85.58 (19) | O6C—P2—Ca1B | 82 (2) |
O11v—Ca3—O7 | 102.92 (17) | O6—P2—Ca1B | 82.3 (2) |
O12—Ca3—O2vii | 75.47 (18) | O7—P2—Ca1B | 130.7 (2) |
O10vi—Ca3—O2vii | 84.07 (18) | O7B—P2—Ca1B | 130.7 (4) |
O11v—Ca3—O2vii | 156.69 (16) | O6B—P2—Ca1B | 52.9 (8) |
O7—Ca3—O2vii | 73.7 (2) | O5C—P2—Ca1B | 118.0 (5) |
O12—Ca3—O1viii | 126.94 (14) | Ca5B—P2—Ca1B | 117.4 (2) |
O10vi—Ca3—O1viii | 74.91 (15) | Ca4—P2—Ca1B | 166.85 (8) |
O11v—Ca3—O1viii | 77.51 (13) | P2—O5—Ca6x | 133.9 (4) |
O7—Ca3—O1viii | 159.50 (17) | P2—O5—Ca4 | 96.4 (3) |
O2vii—Ca3—O1viii | 97.68 (16) | Ca6x—O5—Ca4 | 99.6 (2) |
O12—Ca3—O4viii | 69.98 (16) | P2—O5—Ca5vi | 129.7 (3) |
O10vi—Ca3—O4viii | 125.46 (18) | Ca6x—O5—Ca5vi | 94.3 (2) |
O11v—Ca3—O4viii | 115.79 (16) | Ca4—O5—Ca5vi | 86.9 (2) |
O7—Ca3—O4viii | 135.42 (18) | O6C—O6—P2 | 73 (4) |
O2vii—Ca3—O4viii | 78.45 (18) | O6C—O6—Ca6 | 95 (4) |
O1viii—Ca3—O4viii | 57.24 (13) | P2—O6—Ca6 | 144.7 (3) |
O12—Ca3—P1viii | 98.81 (12) | O6C—O6—Ca5 | 133 (5) |
O10vi—Ca3—P1viii | 98.75 (14) | P2—O6—Ca5 | 102.4 (3) |
O11v—Ca3—P1viii | 99.94 (11) | Ca6—O6—Ca5 | 109.8 (2) |
O7—Ca3—P1viii | 156.98 (14) | O7B—O7—P2 | 84.4 (17) |
O2vii—Ca3—P1viii | 84.24 (14) | O7B—O7—Ca5B | 166.9 (19) |
O1viii—Ca3—P1viii | 28.85 (7) | P2—O7—Ca5B | 106.9 (4) |
O4viii—Ca3—P1viii | 28.86 (11) | O7B—O7—Ca3 | 63.1 (17) |
O12—Ca3—Ca2vii | 48.48 (13) | P2—O7—Ca3 | 129.0 (3) |
O10vi—Ca3—Ca2vii | 124.70 (14) | Ca5B—O7—Ca3 | 111.8 (4) |
O11v—Ca3—Ca2vii | 154.85 (11) | O7B—O7—Ca5 | 158.7 (18) |
O7—Ca3—Ca2vii | 96.97 (14) | P2—O7—Ca5 | 113.4 (3) |
O2vii—Ca3—Ca2vii | 45.37 (12) | Ca3—O7—Ca5 | 108.9 (2) |
O1viii—Ca3—Ca2vii | 89.21 (7) | O7B—O7—Ca4 | 67.1 (17) |
O4viii—Ca3—Ca2vii | 40.37 (12) | P2—O7—Ca4 | 96.3 (3) |
P1viii—Ca3—Ca2vii | 61.94 (3) | Ca5B—O7—Ca4 | 104.4 (3) |
O12—Ca3—P3 | 17.46 (11) | Ca3—O7—Ca4 | 104.5 (2) |
O10vi—Ca3—P3 | 168.22 (13) | Ca5—O7—Ca4 | 98.2 (2) |
O11v—Ca3—P3 | 112.88 (11) | O8B—O8—P2 | 69 (3) |
O7—Ca3—P3 | 83.03 (15) | O8B—O8—Ca1B | 83 (3) |
O2vii—Ca3—P3 | 89.85 (12) | P2—O8—Ca1B | 117.4 (4) |
O1viii—Ca3—P3 | 116.02 (8) | O8B—O8—Ca2 | 116 (3) |
O4viii—Ca3—P3 | 62.62 (12) | P2—O8—Ca2 | 131.6 (4) |
P1viii—Ca3—P3 | 90.64 (3) | Ca1B—O8—Ca2 | 110.8 (3) |
Ca2vii—Ca3—P3 | 54.23 (3) | O8B—O8—Ca1 | 75 (3) |
O12—Ca3—P2 | 85.21 (12) | P2—O8—Ca1 | 124.9 (4) |
O10vi—Ca3—P2 | 74.60 (14) | Ca2—O8—Ca1 | 100.8 (3) |
O11v—Ca3—P2 | 83.85 (11) | O6C—O6B—P2 | 68 (4) |
O7—Ca3—P2 | 19.79 (14) | O6C—O6B—Ca6 | 103 (4) |
O2vii—Ca3—P2 | 89.16 (14) | P2—O6B—Ca6 | 152.0 (11) |
O1viii—Ca3—P2 | 147.84 (8) | O6C—O6B—Ca1B | 160 (4) |
O4viii—Ca3—P2 | 154.29 (12) | P2—O6B—Ca1B | 97.9 (8) |
P1viii—Ca3—P2 | 171.13 (4) | Ca6—O6B—Ca1B | 95.8 (8) |
Ca2vii—Ca3—P2 | 116.75 (4) | O7—O7B—P2 | 77.2 (17) |
P3—Ca3—P2 | 95.28 (3) | O7—O7B—Ca4 | 101.4 (18) |
O12—Ca3—Ca2 | 135.75 (13) | P2—O7B—Ca4 | 101.4 (5) |
O10vi—Ca3—Ca2 | 42.87 (14) | P2—O7B—Ca5B | 86.5 (6) |
O11v—Ca3—Ca2 | 39.70 (10) | Ca4—O7B—Ca5B | 94.6 (4) |
O7—Ca3—Ca2 | 75.25 (14) | O8—O8B—P2 | 98 (3) |
O2vii—Ca3—Ca2 | 119.48 (13) | O8—O8B—Ca1B | 87 (3) |
O1viii—Ca3—Ca2 | 93.99 (7) | P2—O8B—Ca1B | 123.0 (8) |
O4viii—Ca3—Ca2 | 149.32 (12) | O10B—P3—O11 | 82.9 (5) |
P1viii—Ca3—Ca2 | 122.78 (4) | O10B—P3—O12 | 128.4 (5) |
Ca2vii—Ca3—Ca2 | 164.84 (4) | O11—P3—O12 | 116.8 (3) |
P3—Ca3—Ca2 | 135.40 (4) | O10B—P3—O9B | 119.9 (7) |
P2—Ca3—Ca2 | 56.03 (3) | O11—P3—O9B | 96.7 (6) |
O13ix—Ca5—O12 | 117.7 (2) | O12—P3—O9B | 105.3 (6) |
O13ix—Ca5—O16 | 119.9 (2) | O10B—P3—O12B | 113.3 (6) |
O12—Ca5—O16 | 117.6 (2) | O11—P3—O12B | 137.3 (4) |
O13ix—Ca5—O7 | 75.50 (19) | O9B—P3—O12B | 106.6 (7) |
O12—Ca5—O7 | 66.83 (19) | O11—P3—O10 | 110.2 (3) |
O16—Ca5—O7 | 106.94 (19) | O12—P3—O10 | 108.1 (3) |
O13ix—Ca5—O5Cvii | 84.6 (3) | O9B—P3—O10 | 119.9 (6) |
O12—Ca5—O5Cvii | 92.9 (4) | O12B—P3—O10 | 88.6 (5) |
O16—Ca5—O5Cvii | 113.9 (3) | O10B—P3—O9 | 113.0 (4) |
O7—Ca5—O5Cvii | 139.2 (4) | O11—P3—O9 | 108.0 (3) |
O13ix—Ca5—O9 | 156.34 (19) | O12—P3—O9 | 105.3 (3) |
O12—Ca5—O9 | 58.65 (19) | O12B—P3—O9 | 101.3 (4) |
O16—Ca5—O9 | 76.6 (2) | O10—P3—O9 | 108.1 (3) |
O7—Ca5—O9 | 118.0 (2) | O10B—P3—O11B | 108.3 (6) |
O5Cvii—Ca5—O9 | 72.6 (4) | O12—P3—O11B | 76.4 (4) |
O13ix—Ca5—O6 | 84.33 (18) | O9B—P3—O11B | 108.7 (7) |
O12—Ca5—O6 | 105.32 (19) | O12B—P3—O11B | 97.5 (6) |
O16—Ca5—O6 | 60.14 (17) | O10—P3—O11B | 126.8 (4) |
O7—Ca5—O6 | 50.71 (18) | O9—P3—O11B | 122.0 (4) |
O5Cvii—Ca5—O6 | 161.5 (4) | O10B—P3—Ca5 | 147.4 (5) |
O9—Ca5—O6 | 119.3 (2) | O11—P3—Ca5 | 129.11 (17) |
O13ix—Ca5—O15 | 103.29 (18) | O12—P3—Ca5 | 48.82 (18) |
O12—Ca5—O15 | 127.6 (2) | O9B—P3—Ca5 | 57.9 (6) |
O16—Ca5—O15 | 56.46 (17) | O12B—P3—Ca5 | 49.9 (4) |
O7—Ca5—O15 | 160.7 (2) | O10—P3—Ca5 | 120.7 (2) |
O5Cvii—Ca5—O15 | 58.5 (3) | O9—P3—Ca5 | 56.5 (2) |
O9—Ca5—O15 | 70.57 (19) | O11B—P3—Ca5 | 102.1 (4) |
O6—Ca5—O15 | 110.1 (2) | O10B—P3—Ca5B | 154.8 (5) |
O13ix—Ca5—O5vii | 83.07 (17) | O11—P3—Ca5B | 121.9 (2) |
O12—Ca5—O5vii | 95.6 (2) | O12—P3—Ca5B | 47.8 (3) |
O16—Ca5—O5vii | 112.8 (2) | O9B—P3—Ca5B | 57.7 (6) |
O7—Ca5—O5vii | 140.2 (2) | O12B—P3—Ca5B | 52.6 (4) |
O5Cvii—Ca5—O5vii | 2.7 (4) | O10—P3—Ca5B | 127.9 (3) |
O9—Ca5—O5vii | 74.5 (2) | O9—P3—Ca5B | 58.3 (3) |
O6—Ca5—O5vii | 158.8 (2) | O11B—P3—Ca5B | 95.1 (4) |
O15—Ca5—O5vii | 56.94 (17) | O10B—P3—Ca2vii | 77.3 (4) |
O13ix—Ca5—P3 | 141.61 (17) | O11—P3—Ca2vii | 133.23 (17) |
O12—Ca5—P3 | 28.36 (11) | O12—P3—Ca2vii | 53.94 (19) |
O16—Ca5—P3 | 98.35 (16) | O9B—P3—Ca2vii | 129.9 (6) |
O7—Ca5—P3 | 91.63 (17) | O10—P3—Ca2vii | 54.2 (2) |
O5Cvii—Ca5—P3 | 82.2 (3) | O9—P3—Ca2vii | 118.7 (2) |
O9—Ca5—P3 | 30.29 (14) | O11B—P3—Ca2vii | 108.5 (4) |
O6—Ca5—P3 | 115.37 (16) | Ca5—P3—Ca2vii | 82.28 (7) |
O15—Ca5—P3 | 100.10 (15) | Ca5B—P3—Ca2vii | 86.73 (18) |
O5vii—Ca5—P3 | 84.75 (16) | O11—P3—Ca2v | 47.54 (15) |
O13ix—Ca5—P4 | 117.49 (17) | O12—P3—Ca2v | 150.24 (18) |
O12—Ca5—P4 | 124.42 (18) | O9B—P3—Ca2v | 102.0 (6) |
O16—Ca5—P4 | 28.05 (11) | O12B—P3—Ca2v | 149.1 (4) |
O7—Ca5—P4 | 134.89 (17) | O10—P3—Ca2v | 66.8 (2) |
O5Cvii—Ca5—P4 | 85.9 (3) | O9—P3—Ca2v | 104.0 (2) |
O9—Ca5—P4 | 68.29 (16) | O11B—P3—Ca2v | 83.9 (4) |
O6—Ca5—P4 | 86.08 (15) | Ca5—P3—Ca2v | 159.96 (8) |
O15—Ca5—P4 | 28.73 (11) | Ca5B—P3—Ca2v | 158.3 (2) |
O5vii—Ca5—P4 | 84.74 (15) | Ca2vii—P3—Ca2v | 114.22 (4) |
P3—Ca5—P4 | 97.36 (11) | P3—O9—Ca4vii | 131.9 (3) |
O13ix—Ca5—P2 | 74.80 (12) | P3—O9—Ca1ii | 108.7 (3) |
O12—Ca5—P2 | 87.96 (14) | Ca4vii—O9—Ca1ii | 102.4 (2) |
O16—Ca5—P2 | 85.55 (13) | P3—O9—Ca5 | 93.2 (3) |
O7—Ca5—P2 | 25.01 (14) | Ca4vii—O9—Ca5 | 98.9 (2) |
O5Cvii—Ca5—P2 | 157.1 (3) | Ca1ii—O9—Ca5 | 124.0 (3) |
O9—Ca5—P2 | 126.02 (16) | P3—O10—Ca3vii | 151.6 (3) |
O6—Ca5—P2 | 26.29 (12) | P3—O10—Ca2vii | 97.0 (2) |
O15—Ca5—P2 | 135.74 (16) | Ca3vii—O10—Ca2vii | 100.5 (2) |
O5vii—Ca5—P2 | 156.53 (18) | P3—O10—Ca2v | 84.5 (2) |
P3—Ca5—P2 | 107.82 (9) | Ca3vii—O10—Ca2v | 91.51 (16) |
P4—Ca5—P2 | 112.27 (9) | Ca2vii—O10—Ca2v | 149.48 (19) |
O7—Ca5B—O13ix | 77.5 (4) | P3—O11—Ca3v | 150.3 (2) |
O7—Ca5B—O15B | 153.5 (6) | P3—O11—Ca2v | 106.0 (2) |
O13ix—Ca5B—O15B | 85.8 (4) | Ca3v—O11—Ca2v | 103.13 (16) |
O7—Ca5B—O12B | 78.6 (4) | P3—O11—Ca1ii | 88.83 (18) |
O13ix—Ca5B—O12B | 104.1 (4) | Ca3v—O11—Ca1ii | 96.14 (14) |
O15B—Ca5B—O12B | 126.0 (5) | Ca2v—O11—Ca1ii | 91.33 (13) |
O7—Ca5B—O9B | 119.1 (5) | P3—O12—Ca3 | 135.7 (3) |
O13ix—Ca5B—O9B | 145.8 (5) | P3—O12—Ca5 | 102.8 (2) |
O15B—Ca5B—O9B | 86.0 (5) | Ca3—O12—Ca5 | 114.0 (2) |
O12B—Ca5B—O9B | 56.3 (5) | P3—O12—Ca2vii | 98.1 (2) |
O7—Ca5B—O7B | 2.4 (3) | Ca3—O12—Ca2vii | 90.65 (15) |
O13ix—Ca5B—O7B | 76.2 (4) | Ca5—O12—Ca2vii | 111.7 (2) |
O15B—Ca5B—O7B | 154.2 (6) | P3—O9B—Ca1Bii | 137.4 (9) |
O12B—Ca5B—O7B | 77.0 (4) | P3—O9B—Ca4vii | 115.3 (7) |
O9B—Ca5B—O7B | 119.2 (5) | Ca1Bii—O9B—Ca4vii | 95.8 (5) |
O7—Ca5B—O6C | 57.9 (10) | P3—O9B—Ca5B | 93.7 (7) |
O13ix—Ca5B—O6C | 80.3 (13) | Ca1Bii—O9B—Ca5B | 110.9 (6) |
O15B—Ca5B—O6C | 99.3 (11) | Ca4vii—O9B—Ca5B | 97.8 (5) |
O12B—Ca5B—O6C | 134.6 (11) | P3—O12B—Ca5B | 98.3 (5) |
O9B—Ca5B—O6C | 133.8 (13) | O16B—P4—O14B | 114.7 (6) |
O7B—Ca5B—O6C | 59.9 (10) | O16B—P4—O13 | 105.5 (4) |
O7—Ca5B—O5Cvii | 129.7 (5) | O14B—P4—O13 | 109.1 (4) |
O13ix—Ca5B—O5Cvii | 73.8 (3) | O16B—P4—O15 | 136.6 (5) |
O15B—Ca5B—O5Cvii | 62.5 (4) | O14B—P4—O15 | 75.1 (4) |
O12B—Ca5B—O5Cvii | 69.7 (4) | O13—P4—O15 | 110.6 (2) |
O9B—Ca5B—O5Cvii | 73.0 (5) | O14B—P4—O16 | 130.1 (4) |
O7B—Ca5B—O5Cvii | 127.3 (5) | O13—P4—O16 | 116.0 (2) |
O6C—Ca5B—O5Cvii | 148.9 (13) | O15—P4—O16 | 106.2 (3) |
O7—Ca5B—O16B | 125.1 (4) | O16B—P4—O14 | 82.0 (4) |
O13ix—Ca5B—O16B | 130.5 (5) | O13—P4—O14 | 110.6 (2) |
O15B—Ca5B—O16B | 54.2 (4) | O15—P4—O14 | 106.2 (3) |
O12B—Ca5B—O16B | 122.2 (5) | O16—P4—O14 | 106.6 (2) |
O9B—Ca5B—O16B | 67.0 (4) | O16B—P4—O15B | 112.7 (5) |
O7B—Ca5B—O16B | 127.5 (4) | O14B—P4—O15B | 109.3 (5) |
O6C—Ca5B—O16B | 79.3 (11) | O13—P4—O15B | 104.8 (4) |
O5Cvii—Ca5B—O16B | 104.9 (4) | O16—P4—O15B | 79.0 (4) |
O7—Ca5B—P2 | 29.27 (19) | O14—P4—O15B | 136.1 (4) |
O13ix—Ca5B—P2 | 80.2 (3) | O16B—P4—Ca1Bii | 54.5 (4) |
O15B—Ca5B—P2 | 127.8 (5) | O14B—P4—Ca1Bii | 60.5 (4) |
O12B—Ca5B—P2 | 106.2 (4) | O13—P4—Ca1Bii | 128.20 (16) |
O9B—Ca5B—P2 | 129.6 (4) | O15—P4—Ca1Bii | 113.9 (2) |
O7B—Ca5B—P2 | 31.4 (3) | O16—P4—Ca1Bii | 75.1 (2) |
O6C—Ca5B—P2 | 28.9 (10) | O15B—P4—Ca1Bii | 126.9 (4) |
O5Cvii—Ca5B—P2 | 151.4 (5) | O16B—P4—Ca5B | 70.3 (5) |
O16B—Ca5B—P2 | 101.0 (3) | O14B—P4—Ca5B | 110.7 (4) |
O7—Ca5B—P3 | 95.1 (4) | O13—P4—Ca5B | 137.5 (2) |
O13ix—Ca5B—P3 | 131.6 (4) | O15—P4—Ca5B | 66.9 (2) |
O15B—Ca5B—P3 | 111.4 (4) | O14—P4—Ca5B | 110.5 (3) |
O12B—Ca5B—P3 | 29.1 (3) | O15B—P4—Ca5B | 47.4 (4) |
O9B—Ca5B—P3 | 28.6 (3) | Ca1Bii—P4—Ca5B | 85.2 (2) |
O7B—Ca5B—P3 | 94.4 (4) | O16B—P4—Ca5 | 77.3 (4) |
O6C—Ca5B—P3 | 135.6 (12) | O14B—P4—Ca5 | 106.2 (4) |
O5Cvii—Ca5B—P3 | 75.5 (4) | O13—P4—Ca5 | 138.93 (15) |
O16B—Ca5B—P3 | 93.1 (4) | O15—P4—Ca5 | 59.64 (19) |
P2—Ca5B—P3 | 115.4 (3) | O16—P4—Ca5 | 47.37 (19) |
O7—Ca5B—P4 | 150.3 (4) | O14—P4—Ca5 | 110.31 (18) |
O13ix—Ca5B—P4 | 113.5 (4) | Ca1Bii—P4—Ca5 | 87.58 (11) |
O15B—Ca5B—P4 | 28.9 (3) | O16B—P4—Ca4xi | 148.1 (4) |
O12B—Ca5B—P4 | 121.8 (4) | O14B—P4—Ca4xi | 78.0 (4) |
O9B—Ca5B—P4 | 68.0 (4) | O15—P4—Ca4xi | 73.77 (19) |
O7B—Ca5B—P4 | 152.7 (4) | O16—P4—Ca4xi | 151.55 (19) |
O6C—Ca5B—P4 | 95.5 (10) | O14—P4—Ca4xi | 100.44 (16) |
O5Cvii—Ca5B—P4 | 79.8 (3) | O15B—P4—Ca4xi | 87.7 (3) |
O16B—Ca5B—P4 | 27.0 (2) | Ca1Bii—P4—Ca4xi | 131.80 (8) |
P2—Ca5B—P4 | 122.4 (3) | Ca5B—P4—Ca4xi | 135.06 (16) |
P3—Ca5B—P4 | 96.5 (3) | Ca5—P4—Ca4xi | 129.28 (6) |
O6B—Ca6—O16 | 93.5 (5) | O16B—P4—Ca4vii | 116.3 (4) |
O6B—Ca6—O6 | 24.6 (5) | O13—P4—Ca4vii | 135.28 (13) |
O16—Ca6—O6 | 69.23 (19) | O16—P4—Ca4vii | 107.69 (18) |
O6B—Ca6—O14Bi | 86.3 (6) | O14—P4—Ca4vii | 62.85 (17) |
O16—Ca6—O14Bi | 160.4 (3) | O15B—P4—Ca4vii | 73.8 (3) |
O6—Ca6—O14Bi | 110.5 (3) | Ca1Bii—P4—Ca4vii | 71.17 (9) |
O6B—Ca6—O5x | 105.6 (6) | Ca5B—P4—Ca4vii | 74.86 (17) |
O16—Ca6—O5x | 100.1 (2) | Ca5—P4—Ca4vii | 69.03 (6) |
O6—Ca6—O5x | 105.3 (2) | Ca4xi—P4—Ca4vii | 92.31 (4) |
O14Bi—Ca6—O5x | 98.7 (3) | P4—O13—Ca5xi | 140.6 (2) |
O6B—Ca6—O16B | 112.8 (6) | P4—O13—Ca4xi | 109.79 (16) |
O16—Ca6—O16B | 21.9 (3) | Ca5xi—O13—Ca4xi | 108.54 (16) |
O6—Ca6—O16B | 89.5 (3) | P4—O13—Ca5Bxi | 142.5 (3) |
O14Bi—Ca6—O16B | 145.0 (4) | Ca4xi—O13—Ca5Bxi | 103.4 (3) |
O5x—Ca6—O16B | 103.4 (3) | P4—O14—Ca1ii | 126.5 (2) |
O6B—Ca6—O15xi | 150.4 (5) | P4—O14—Ca6ii | 124.6 (2) |
O16—Ca6—O15xi | 115.98 (18) | Ca1ii—O14—Ca6ii | 108.21 (17) |
O6—Ca6—O15xi | 172.8 (2) | P4—O14—Ca4vii | 89.0 (2) |
O14Bi—Ca6—O15xi | 66.4 (3) | Ca1ii—O14—Ca4vii | 85.17 (14) |
O5x—Ca6—O15xi | 69.5 (2) | Ca6ii—O14—Ca4vii | 87.31 (13) |
O16B—Ca6—O15xi | 96.5 (3) | P4—O15—Ca6ix | 150.0 (3) |
O6B—Ca6—O14i | 64.3 (6) | P4—O15—Ca4vii | 109.6 (3) |
O16—Ca6—O14i | 150.04 (16) | Ca6ix—O15—Ca4vii | 99.51 (18) |
O6—Ca6—O14i | 88.44 (18) | P4—O15—Ca5 | 91.6 (2) |
O14Bi—Ca6—O14i | 22.1 (2) | Ca6ix—O15—Ca5 | 95.86 (18) |
O5x—Ca6—O14i | 105.00 (19) | Ca4vii—O15—Ca5 | 89.57 (18) |
O16B—Ca6—O14i | 151.1 (3) | P4—O15—Ca4xi | 78.2 (2) |
O15xi—Ca6—O14i | 88.29 (17) | Ca6ix—O15—Ca4xi | 83.84 (15) |
O6B—Ca6—O3ii | 87.2 (6) | Ca4vii—O15—Ca4xi | 113.24 (18) |
O16—Ca6—O3ii | 94.23 (17) | Ca5—O15—Ca4xi | 157.0 (2) |
O6—Ca6—O3ii | 92.7 (2) | P4—O16—Ca6 | 128.1 (3) |
O14Bi—Ca6—O3ii | 66.2 (3) | P4—O16—Ca5 | 104.6 (2) |
O5x—Ca6—O3ii | 160.0 (2) | Ca6—O16—Ca5 | 120.8 (2) |
O16B—Ca6—O3ii | 85.0 (3) | P4—O14B—Ca6ii | 136.5 (6) |
O15xi—Ca6—O3ii | 91.80 (18) | P4—O14B—Ca4vii | 117.8 (5) |
O14i—Ca6—O3ii | 66.25 (16) | Ca6ii—O14B—Ca4vii | 105.2 (4) |
O6B—Ca6—O3Bii | 98.1 (6) | P4—O14B—Ca1Bii | 89.9 (5) |
O16—Ca6—O3Bii | 91.0 (3) | Ca6ii—O14B—Ca1Bii | 92.4 (4) |
O6—Ca6—O3Bii | 101.7 (3) | Ca4vii—O14B—Ca1Bii | 95.6 (3) |
O14Bi—Ca6—O3Bii | 69.7 (4) | P4—O15B—Ca5B | 103.7 (5) |
O5x—Ca6—O3Bii | 153.0 (3) | P4—O15B—Ca6ix | 134.1 (5) |
O16B—Ca6—O3Bii | 78.5 (4) | Ca5B—O15B—Ca6ix | 114.3 (4) |
O15xi—Ca6—O3Bii | 83.5 (3) | P4—O16B—Ca6 | 129.1 (6) |
O14i—Ca6—O3Bii | 73.7 (3) | P4—O16B—Ca1Bii | 96.5 (5) |
O3ii—Ca6—O3Bii | 11.2 (3) | Ca6—O16B—Ca1Bii | 134.4 (5) |
O6B—Ca6—O6C | 18.4 (12) | P4—O16B—Ca5B | 82.7 (5) |
O16—Ca6—O6C | 82.9 (13) | Ca6—O16B—Ca5B | 87.8 (4) |
O6—Ca6—O6C | 17.4 (12) | Ca1Bii—O16B—Ca5B | 99.1 (4) |
O14Bi—Ca6—O6C | 101.4 (13) | O6—O6C—O6B | 77 (6) |
O5x—Ca6—O6C | 92.6 (14) | O6—O6C—P2 | 79 (4) |
O16B—Ca6—O6C | 104.3 (13) | O6B—O6C—P2 | 83 (4) |
O15xi—Ca6—O6C | 155.4 (13) | O6—O6C—Ca6 | 68 (4) |
O14i—Ca6—O6C | 80.0 (13) | O6B—O6C—Ca6 | 58 (4) |
O3ii—Ca6—O6C | 102.9 (14) | P2—O6C—Ca6 | 133 (4) |
O3Bii—Ca6—O6C | 113.2 (14) | O6B—O6C—Ca5B | 110 (5) |
O6B—Ca6—O5Cx | 112.8 (6) | P2—O6C—Ca5B | 81 (2) |
O16—Ca6—O5Cx | 97.4 (3) | Ca6—O6C—Ca5B | 88.3 (16) |
O6—Ca6—O5Cx | 110.9 (4) | O6—O6C—Ca6x | 147 (6) |
O14Bi—Ca6—O5Cx | 100.7 (4) | O6B—O6C—Ca6x | 136 (5) |
O5x—Ca6—O5Cx | 7.5 (4) | P2—O6C—Ca6x | 97 (3) |
O16B—Ca6—O5Cx | 98.2 (4) | Ca6—O6C—Ca6x | 129 (2) |
O15xi—Ca6—O5Cx | 64.3 (4) | Ca5B—O6C—Ca6x | 113 (2) |
O14i—Ca6—O5Cx | 109.5 (3) | P2—O5C—Ca4 | 93.4 (6) |
O3ii—Ca6—O5Cx | 156.0 (4) | P2—O5C—Ca6x | 115.3 (7) |
O3Bii—Ca6—O5Cx | 147.2 (4) | Ca4—O5C—Ca6x | 96.2 (5) |
O6C—Ca6—O5Cx | 99.3 (14) | P2—O5C—Ca5vi | 143.3 (7) |
O9vi—Ca4—O7B | 90.1 (3) | Ca4—O5C—Ca5vi | 95.3 (5) |
O9vi—Ca4—O3Bvii | 94.9 (3) | Ca6x—O5C—Ca5vi | 99.1 (5) |
O7B—Ca4—O3Bvii | 123.0 (4) | P2—O5C—Ca5Bvi | 143.9 (7) |
O9vi—Ca4—O13ix | 174.51 (17) | Ca4—O5C—Ca5Bvi | 93.8 (5) |
O7B—Ca4—O13ix | 84.8 (3) | Ca6x—O5C—Ca5Bvi | 99.0 (5) |
Symmetry codes: (i) x, −y+3/2, z+1/2; (ii) x, −y+3/2, z−1/2; (iii) x, y+1, z; (iv) −x+2, −y+1, −z+2; (v) −x+2, −y+1, −z+1; (vi) x, −y+1/2, z+1/2; (vii) x, −y+1/2, z−1/2; (viii) −x+2, y−1/2, −z+3/2; (ix) −x+1, y−1/2, −z+1/2; (x) −x+1, −y+1, −z+1; (xi) −x+1, y+1/2, −z+1/2; (xii) −x+2, y+1/2, −z+3/2. |
Experimental details
(h_room_needle) | (e_room_prism) | (c_room_prism) | (v_room) | |
Crystal data | ||||
Chemical formula | 3(O4P)·Cl·5(Ca) | 3(O4P)·Cl·5(Ca) | 3(O4P)·Cl·5(Ca) | 3(O4P)·Cl·5(C)a |
Mr | 520.76 | 520.76 | 520.76 | 520.76 |
Crystal system, space group | Trigonal, P63/m | Trigonal, P63/m | Trigonal, P63/m | Trigonal, P63/m |
Temperature (K) | 293 | 293 | 293 | 293 |
a, b, c (Å) | 9.6452 (2), 9.6452 (2), 6.7636 (2) | 9.6434 (2), 9.6434 (2), 6.7643 (2) | 9.6430 (2), 9.6430 (2), 6.7620 (1) | 9.6414 (2), 9.6414 (2), 6.7631 (2) |
α, β, γ (°) | 90, 90, 120 | 90, 90, 120 | 90, 90, 120 | 90, 90, 120 |
V (Å3) | 544.92 (2) | 544.77 (2) | 544.54 (2) | 544.45 (2) |
Z | 2 | 2 | 2 | 2 |
Radiation type | Mo Kα | Mo Kα | Mo Kα | Mo Kα |
µ (mm−1) | 3.21 | 3.21 | 3.21 | 3.21 |
Crystal size (mm) | 0.30 × 0.03 × 0.02 | 0.29 × 0.12 × 0.1 | 0.25 × 0.12 × 0.05 | 0.45 × 0.19 × 0.16 |
Data collection | ||||
Diffractometer | BRUKER APPEX-II CCD diffractometer | BRUKER APPEX-II CCD diffractometer | BRUKER APPEX-II CCD diffractometer | BRUKER APPEX-II CCD diffractometer |
Absorption correction | Multi-scan BRUKER SADABS | Multi-scan BRUKER SADABS | Multi-scan BRUKER SADABS | Multi-scan BRUKER SADABS |
Tmin, Tmax | 0.802, 1 | 0.654, 1 | 0.852, 1 | 0.746, 1 |
No. of measured, independent and observed [I > 2σ(I)] reflections | 12306, 403, 345 | 11773, 399, 386 | 6423, 403, 398 | 2637, 405, 392 |
Rint | 0.061 | 0.027 | 0.015 | 0.016 |
(sin θ/λ)max (Å−1) | 0.625 | 0.623 | 0.625 | 0.625 |
Refinement | ||||
R[F2 > 2σ(F2)], wR(F2), S | 0.022, 0.056, 1.08 | 0.017, 0.046, 1.11 | 0.017, 0.045, 1.18 | 0.017, 0.052, 1.12 |
No. of reflections | 403 | 399 | 403 | 405 |
No. of parameters | 40 | 41 | 41 | 41 |
No. of restraints | 0 | 0 | 0 | 0 |
H-atom treatment | – | – | – | – |
Δρmax, Δρmin (e Å−3) | 0.56, −0.52 | 0.28, −0.42 | 0.34, −0.35 | 0.37, −0.36 |
(1_low_needle) | (2_low_prism) | (3_low_prism) | (4_low_needle) | |
Crystal data | ||||
Chemical formula | 3(O4P)·Cl·5(Ca) | 3(O4P)·Cl·5(Ca) | 3(O4P)·Cl·5(Ca) | 3(O4P)·Cl·5(Ca) |
Mr | 520.76 | 520.76 | 520.76 | 520.76 |
Crystal system, space group | Trigonal, P63/m | Trigonal, P63/m | Trigonal, P63/m | Trigonal, P63/m |
Temperature (K) | 100 | 100 | 100 | 100 |
a, b, c (Å) | 9.6368 (2), 9.6368 (2), 6.7482 (2) | 9.6341 (1), 9.6341 (1), 6.7445 (2) | 9.6340 (2), 9.6340 (2), 6.7440 (3) | 9.6343 (1), 9.6343 (1), 6.7430 (1) |
α, β, γ (°) | 90, 90, 120 | 90, 90, 120 | 90, 90, 120 | 90, 90, 120 |
V (Å3) | 542.73 (2) | 542.13 (2) | 542.08 (3) | 542.03 (1) |
Z | 2 | 2 | 2 | 2 |
Radiation type | Mo Kα | Mo Kα | Mo Kα | Mo Kα |
µ (mm−1) | 3.23 | 3.23 | 3.23 | 3.23 |
Crystal size (mm) | 0.34 × 0.02 × 0.02 | 0.17 × 0.07 × 0.05 | 0.25 × 0.12 × 0.05 | 0.17 × 0.07 × 0.05 |
Data collection | ||||
Diffractometer | BRUKER APPEX-II CCD diffractometer | BRUKER APPEX-II CCD diffractometer | BRUKER APPEX-II CCD diffractometer | BRUKER APPEX-II CCD diffractometer |
Absorption correction | Multi-scan BRUKER SADABS | Multi-scan BRUKER SADABS | Multi-scan BRUKER SADABS | Multi-scan BRUKER SADABS |
Tmin, Tmax | 0.829, 1 | 0.666, 1 | 0.666, 1 | 0.685, 1 |
No. of measured, independent and observed [I > 2σ(I)] reflections | 7462, 400, 354 | 6361, 403, 401 | 5403, 403, 400 | 15064, 435, 414 |
Rint | 0.037 | 0.033 | 0.037 | 0.044 |
(sin θ/λ)max (Å−1) | 0.624 | 0.624 | 0.624 | 0.641 |
Refinement | ||||
R[F2 > 2σ(F2)], wR(F2), S | 0.016, 0.038, 1.10 | 0.023, 0.060, 1.30 | 0.029, 0.081, 1.37 | 0.015, 0.037, 1.05 |
No. of reflections | 400 | 403 | 403 | 435 |
No. of parameters | 41 | 41 | 40 | 41 |
No. of restraints | 0 | 0 | 0 | 0 |
H-atom treatment | – | – | – | – |
Δρmax, Δρmin (e Å−3) | 0.37, −0.36 | 0.40, −0.52 | 0.45, −1.23 | 0.32, −0.29 |
(C_mono) | (E_mono) | (H_mono) | (G_mono) | |
Crystal data | ||||
Chemical formula | Ca5ClO12P3 | Ca5ClO12P3 | Ca5ClO12P3 | Ca5ClO12P3 |
Mr | 520.76 | 520.76 | 520.76 | 520.76 |
Crystal system, space group | MOnoclinic, P21/c | Monoclinic, P21/c | Monoclinic, P21/c | Monoclinic, P21/c |
Temperature (K) | 293 | 293 | 293 | 293 |
a, b, c (Å) | 9.6410 (2), 6.7620 (3), 19.2850 (6) | 9.6430 (3), 6.7641 (2), 19.2882 (6) | 9.6434 (3), 6.7635 (2), 19.2846 (6) | 9.6397 (4), 6.7657 (3), 19.2731 (9) |
α, β, γ (°) | 90, 119.984 (1), 90 | 90, 120.003 (1), 90 | 90, 119.965 (2), 90 | 90, 119.984 (3), 90 |
V (Å3) | 1088.97 (6) | 1089.51 (6) | 1089.67 (6) | 1088.75 (8) |
Z | 4 | 4 | 4 | 4 |
Radiation type | Mo Kα | Mo Kα | Mo Kα | Mo Kα |
µ (mm−1) | 3.21 | 3.21 | 3.21 | 3.21 |
Crystal size (mm) | 0.25 × 0.12 × 0.05 | 0.29 × 0.12 × 0.10 | 0.34 × 0.02 × 0.02 | 0.20 × 0.17 × 0.02 |
Data collection | ||||
Diffractometer | BRUKER APPEX-II CCD diffractometer | BRUKER APPEX-II CCD diffractometer | BRUKER APPEX-II CCD diffractometer | BRUKER APPEX-II CCD diffractometer |
Absorption correction | Multi-scan BRUKER SADABS | Multi-scan BRUKER SADABS | Multi-scan BRUKER SADABS | Multi-scan BRUKER SADABS |
Tmin, Tmax | 0.836, 1 | 0.682, 1 | 0.815, 1 | 0.859, 1 |
No. of measured, independent and observed [I > 2σ(I)] reflections | 2218, 2218, 1276 | 11773, 2208, 1255 | 12810, 2208, 981 | 15519, 2209, 1142 |
Rint | 0.024 | 0.027 | 0.054 | 0.042 |
(sin θ/λ)max (Å−1) | 0.625 | 0.625 | 0.625 | 0.625 |
Refinement | ||||
R[F2 > 2σ(F2)], wR(F2), S | 0.023, 0.073, 1.10 | 0.023, 0.076, 1.06 | 0.039, 0.109, 1.02 | 0.022, 0.076, 0.90 |
No. of reflections | 2218 | 2208 | 2208 | 2209 |
No. of parameters | 201 | 201 | 129 | 201 |
No. of restraints | 0 | 0 | 0 | 0 |
H-atom treatment | – | – | – | – |
Δρmax, Δρmin (e Å−3) | 0.45, −0.43 | 0.44, −0.52 | 1.12, −0.76 | 0.49, −0.39 |
(B_mono) | (D_mono) | (F_mono) | (A_mono) | |
Crystal data | ||||
Chemical formula | Ca5ClO12P3 | Ca5ClO12P3 | Ca5ClO12P3 | Ca5ClO12P3 |
Mr | 520.76 | 520.76 | 520.76 | 520.76 |
Crystal system, space group | Monoclinic, P21/c | Monoclinic, P21/c | Monoclinic, P21/c | Monoclinic, P21/c |
Temperature (K) | 100 | 100 | 100 | 100 |
a, b, c (Å) | 9.6370 (3), 6.7479 (2), 19.2702 (7) | 9.6307 (4), 6.7425 (3), 19.2602 (7) | 9.6344 (3), 6.7442 (2), 19.2656 (5) | 9.6307 (4), 6.7425 (3), 19.2602 (7) |
α, β, γ (°) | 90, 120.002 (1), 90 | 90, 119.969 (1), 90 | 90, 119.994 (1), 90 | 90, 119.969 (1), 90 |
V (Å3) | 1085.22 (6) | 1083.44 (8) | 1084.16 (5) | 1083.44 (8) |
Z | 4 | 4 | 4 | 4 |
Radiation type | Mo Kα | Mo Kα | Mo Kα | Mo Kα |
µ (mm−1) | 3.22 | 3.23 | 3.23 | 3.23 |
Crystal size (mm) | 0.34 × 0.02 × 0.02 | 0.25 × 0.12 × 0.05 | 0.29 × 0.12 × 0.10 | 0.17 × 0.07 × 0.05 |
Data collection | ||||
Diffractometer | BRUKER APPEX-II CCD diffractometer | BRUKER APPEX-II CCD diffractometer | BRUKER APPEX-II CCD diffractometer | BRUKER APPEX-II CCD diffractometer |
Absorption correction | Multi-scan BRUKER SADABS | Multi-scan BRUKER SADABS | Multi-scan BRUKER SADABS | Multi-scan BRUKER SADABS |
Tmin, Tmax | 0.875, 1 | 0.806, 1 | 0.482, 1 | 0.870, 1 |
No. of measured, independent and observed [I > 2σ(I)] reflections | 16759, 2153, 998 | 14216, 2216, 1444 | 12807, 2213, 1431 | 17423, 2212, 1285 |
Rint | 0.045 | 0.027 | 0.030 | 0.037 |
(sin θ/λ)max (Å−1) | 0.625 | 0.626 | 0.625 | 0.625 |
Refinement | ||||
R[F2 > 2σ(F2)], wR(F2), S | 0.029, 0.085, 0.94 | 0.039, 0.095, 1.15 | 0.038, 0.103, 1.15 | 0.036, 0.093, 1.16 |
No. of reflections | 2153 | 2216 | 2213 | 2212 |
No. of parameters | 147 | 130 | 130 | 129 |
No. of restraints | 0 | 0 | 0 | 0 |
H-atom treatment | – | – | – | – |
Δρmax, Δρmin (e Å−3) | 1.02, −0.58 | 1.03, −0.66 | 1.01, −0.6 | 1.12, −0.59 |
(1400l) | (1400r) | (1450l) | (1450r) | |
Crystal data | ||||
Chemical formula | 3(O4P)·0.54(Cl)·0.46(OH)·5(Ca) | 3(O4P)·0.54(Cl)·0.46(OH)·5(Ca) | 3(O4P)·0.44(Cl)·0.56(OH)·5(Ca) | 3(O4P)·0.44(Cl)·0.56(OH)·5(Ca) |
Mr | 512.32 | 512.32 | 510.42 | 510.42 |
Crystal system, space group | Trigonal, P63/m | Trigonal, P63/m | Trigonal, P63/m | Trigonal, P63/m |
Temperature (K) | 100 | 293 | 100 | 293 |
a, b, c (Å) | 9.5377 (3), 9.5377 (3), 6.7999 (5) | 9.5439 (2), 9.5439 (2), 6.8174 (3) | 9.4815 (2), 9.4815 (2), 6.8200 (3) | 9.4894 (4), 9.4894 (4), 6.8612 (7) |
α, β, γ (°) | 90, 90, 120 | 90, 90, 120 | 90, 90, 120 | 90, 90, 120 |
V (Å3) | 535.70 (5) | 537.78 (3) | 530.97 (3) | 535.07 (6) |
Z | 2 | 2 | 2 | 2 |
Radiation type | Mo Kα | Mo Kα | Mo Kα | Mo Kα |
µ (mm−1) | 3.16 | 3.14 | 3.16 | 3.14 |
Crystal size (mm) | 0.48 × 0.11 × 0.06 | 0.23 × 0.09 × 0.07 | 0.11 × 0.08 × 0.04 | 0.25 × 0.12 × 0.05 |
Data collection | ||||
Diffractometer | BRUKER APPEX-II CCD diffractometer | BRUKER APPEX-II CCD diffractometer | BRUKER APPEX-II CCD diffractometer | BRUKER APPEX-II CCD diffractometer |
Absorption correction | Multi-scan BRUKER SADABS | Multi-scan BRUKER SADABS | Multi-scan BRUKER SADABS | Multi-scan BRUKER SADABS |
Tmin, Tmax | 0.685, 1 | 0.343, 0.430 | 0.815, 1 | 0.598, 0.748 |
No. of measured, independent and observed [I > 2σ(I)] reflections | 2425, 485, 456 | 2996, 402, 367 | 2999, 588, 552 | 5663, 397, 376 |
Rint | 0.044 | 0.031 | 0.024 | 0.030 |
(sin θ/λ)max (Å−1) | 0.667 | 0.626 | 0.715 | 0.623 |
Refinement | ||||
R[F2 > 2σ(F2)], wR(F2), S | 0.027, 0.064, 1.18 | 0.028, 0.069, 1.20 | 0.034, 0.075, 1.13 | 0.032, 0.076, 0.96 |
No. of reflections | 485 | 402 | 588 | 397 |
No. of parameters | 47 | 46 | 47 | 44 |
No. of restraints | 15 | 14 | 15 | 14 |
H-atom treatment | H atoms treated by a mixture of independent and constrained refinement | H atoms treated by a mixture of independent and constrained refinement | H atoms treated by a mixture of independent and constrained refinement | H atoms treated by a mixture of independent and constrained refinement |
Δρmax, Δρmin (e Å−3) | 0.87, −0.86 | 0.74, −0.54 | 1.45, −0.92 | 0.89, −1.03 |
(1475l) | (1475r) | (1480l) | (1480r) | |
Crystal data | ||||
Chemical formula | 3(O4P)·0.29(Cl)·0.71(OH)·5(Ca) | 3(O4P)·0.28(Cl)·0.72(OH)·5(Ca) | 3(O4P)·0.18(Cl)·0.82(OH)·5(Ca) | 3(O4P)·0.18(Cl)·0.82(OH)·5(Ca) |
Mr | 507.86 | 507.8 | 505.67 | 505.80 |
Crystal system, space group | Trigonal, P63/m | Trigonal, P63/m | Trigonal, P63/m | Trigonal, P63/m |
Temperature (K) | 100 | 293 | 100 | 293 |
a, b, c (Å) | 9.431 (5), 9.431 (5), 6.860 (5) | 9.4284 (8), 9.4284 (8), 6.8756 (7) | 9.4139 (2), 9.4139 (2), 6.8679 (2) | 9.4230 (2), 9.4230 (2), 6.8794 (3) |
α, β, γ (°) | 90.000 (5), 90.000 (5), 120.000 (5) | 90, 90, 120 | 90, 90, 120 | 90, 90, 120 |
V (Å3) | 528.4 (6) | 529.32 (12) | 527.10 (2) | 529.00 (3) |
Z | 2 | 2 | 2 | 2 |
Radiation type | Mo Kα | Mo Kα | Mo Kα | Mo Kα |
µ (mm−1) | 3.14 | 3.13 | 3.08 | 3.11 |
Crystal size (mm) | 0.11 × 0.08 × 0.04 | 0.29 × 0.09 × 0.03 | 0.20 × 0.17 × 0.02 | 0.23 × 0.08 × 0.07 |
Data collection | ||||
Diffractometer | BRUKER APPEX-II CCD diffractometer | BRUKER APPEX-II CCD diffractometer | BRUKER APPEX-II CCD diffractometer | BRUKER APPEX-II CCD diffractometer |
Absorption correction | Multi-scan BRUKER SADABS | Multi-scan BRUKER SADABS | Multi-scan BRUKER SADABS | Multi-scan BRUKER SADABS |
Tmin, Tmax | 0.672, 1 | 0.772, 1 | 0.745, 1 | 0.744, 1 |
No. of measured, independent and observed [I > 2σ(I)] reflections | 10188, 588, 542 | 2393, 393, 351 | 2668, 586, 545 | 5438, 389, 371 |
Rint | 0.019 | 0.038 | 0.019 | 0.033 |
(sin θ/λ)max (Å−1) | 0.715 | 0.624 | 0.713 | 0.626 |
Refinement | ||||
R[F2 > 2σ(F2)], wR(F2), S | 0.037, 0.085, 1.22 | 0.033, 0.081, 1.07 | 0.039, 0.086, 1.13 | 0.029, 0.068, 1.15 |
No. of reflections | 588 | 393 | 586 | 389 |
No. of parameters | 48 | 47 | 48 | 47 |
No. of restraints | 15 | 32 | 15 | 32 |
H-atom treatment | H atoms treated by a mixture of independent and constrained refinement | H atoms treated by a mixture of independent and constrained refinement | H atoms treated by a mixture of independent and constrained refinement | H atoms treated by a mixture of independent and constrained refinement |
Δρmax, Δρmin (e Å−3) | 1.67, −1.18 | 0.84, −0.60 | 1.57, −1.29 | 0.77, −0.57 |
(1500l) | |
Crystal data | |
Chemical formula | Ca64(PO4) |
Mr | 620.36 |
Crystal system, space group | Monoclinic, P21/c |
Temperature (K) | 100 |
a, b, c (Å) | 12.8348 (6), 9.0961 (4), 12.8365 (5) |
α, β, γ (°) | 90, 107.434 (2), 90 |
V (Å3) | 1429.78 (11) |
Z | 4 |
Radiation type | Mo Kα |
µ (mm−1) | 2.77 |
Crystal size (mm) | 0.23 × 0.07 × 0.06 |
Data collection | |
Diffractometer | BRUKER APPEX-II CCD diffractometer |
Absorption correction | Multi-scan BRUKER SADABS |
Tmin, Tmax | 0.611, 0.746 |
No. of measured, independent and observed [I > 2σ(I)] reflections | 11763, 2916, 2303 |
Rint | 0.032 |
(sin θ/λ)max (Å−1) | 0.626 |
Refinement | |
R[F2 > 2σ(F2)], wR(F2), S | 0.042, 0.101, 1.06 |
No. of reflections | 2916 |
No. of parameters | 362 |
No. of restraints | 205 |
H-atom treatment | – |
Δρmax, Δρmin (e Å−3) | 0.93, −0.85 |
Computer programs: APPEX2 (BRUKER AXS, 2005), SIR2004 (Giacovazzo et al., 2004), SIR97 (Giacovazzo et al.l, 1999), SHELXL97 (Sheldrick, 1997), SHELXL97 (Sheldrick, 2008), ORTEP-3 for Windows (Farrugia, 1997), WinGX publication routines (Farrugia, 1999).
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