Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536801007103/bt6039sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536801007103/bt6039Isup2.hkl |
Data collection: COLLECT (Nonius, 1998); cell refinement: COLLECT; data reduction: DENZO and SCALEPACK (Otwinowski & Minor, 1997); program(s) used to solve structure: see Experimental; program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: DIAMOND (Bergerhoff, 1996); software used to prepare material for publication: SHELXL97.
NdMo7.70O14 | Dx = 7.189 Mg m−3 |
Mr = 1106.98 | Mo Kα radiation, λ = 0.71070 Å |
Orthorhombic, Aba2 | Cell parameters from 25665 reflections |
a = 9.1639 (2) Å | θ = 1.0–37.8° |
b = 9.9730 (2) Å | µ = 14.18 mm−1 |
c = 11.1913 (2) Å | T = 293 K |
V = 1022.79 (4) Å3 | Irregular, black |
Z = 4 | 0.09 × 0.06 × 0.05 mm |
F(000) = 1982 |
Nonius KappaCCD diffractometer | 2556 independent reflections |
Radiation source: fine-focus sealed tube | 2388 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.046 |
Detector resolution: 9 pixels mm-1 | θmax = 37.8°, θmin = 3.5° |
φ scans (κ = 0) plus additional ω | h = −15→15 |
Absorption correction: multi-scan (SORTAV; Blessing, 1995) | k = −17→16 |
Tmin = 0.247, Tmax = 0.468 | l = −19→17 |
11905 measured reflections |
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | w = 1/[σ2(Fo2) + (0.0238P)2 + 32.315P] where P = (Fo2 + 2Fc2)/3 |
R[F2 > 2σ(F2)] = 0.036 | (Δ/σ)max < 0.001 |
wR(F2) = 0.084 | Δρmax = 2.83 e Å−3 |
S = 1.11 | Δρmin = −2.27 e Å−3 |
2556 reflections | Extinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
109 parameters | Extinction coefficient: 0.00120 (8) |
1 restraint | Absolute structure: Flack H D (1983), 1137 Friedel pairs |
Primary atom site location: structure-invariant direct methods | Absolute structure parameter: −0.01 (2) |
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'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 > σ(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) | |
Nd | 0.0000 | 0.0000 | 0.49956 (7) | 0.01190 (10) | |
Mo1 | 0.12151 (6) | −0.07437 (5) | 0.83767 (5) | 0.00579 (11) | |
Mo2 | 0.11841 (5) | 0.16082 (5) | −0.04131 (5) | 0.00617 (10) | |
Mo3 | 0.12480 (6) | −0.08277 (5) | 0.08093 (5) | 0.00596 (11) | |
Mo4 | 0.12416 (7) | 0.66309 (7) | 0.69340 (6) | 0.00741 (17) | 0.849 (4) |
O1 | 0.2434 (7) | 0.3313 (5) | 0.2037 (5) | 0.0079 (8) | |
O2 | 0.2470 (7) | 0.0831 (4) | 0.3329 (5) | 0.0093 (8) | |
O3 | 0.0159 (6) | 0.2514 (5) | 0.3341 (4) | 0.0072 (8) | |
O4 | 0.2323 (5) | 0.3457 (5) | 0.9562 (5) | 0.0089 (8) | |
O5 | 0.2679 (6) | 0.0795 (4) | 0.0765 (6) | 0.0099 (9) | |
O6 | −0.0079 (6) | 0.2616 (5) | 0.0770 (5) | 0.0141 (10) | |
O7 | 0.0000 | 0.0000 | 0.7132 (7) | 0.0080 (11) | |
O8 | 0.0000 | 0.0000 | 0.2229 (7) | 0.0121 (13) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Nd | 0.01147 (19) | 0.01098 (18) | 0.01325 (19) | 0.00076 (17) | 0.000 | 0.000 |
Mo1 | 0.0050 (2) | 0.0054 (2) | 0.0070 (2) | 0.00057 (14) | 0.00061 (18) | 0.00014 (15) |
Mo2 | 0.00544 (19) | 0.00490 (19) | 0.0082 (2) | 0.00057 (14) | 0.00118 (19) | 0.00079 (18) |
Mo3 | 0.0050 (2) | 0.00648 (19) | 0.0063 (2) | 0.00118 (14) | 0.00021 (17) | −0.00047 (18) |
Mo4 | 0.0069 (3) | 0.0062 (3) | 0.0091 (3) | 0.00151 (19) | 0.0020 (2) | 0.0021 (2) |
O1 | 0.0105 (19) | 0.0040 (16) | 0.009 (2) | 0.0000 (18) | 0.0041 (16) | −0.0008 (13) |
O2 | 0.0105 (19) | 0.0093 (16) | 0.0082 (19) | −0.0006 (19) | −0.0025 (19) | 0.0004 (16) |
O3 | 0.005 (2) | 0.0063 (15) | 0.0105 (19) | −0.0018 (13) | −0.0024 (16) | −0.0050 (15) |
O4 | 0.0079 (18) | 0.0086 (17) | 0.010 (2) | −0.0011 (14) | 0.0016 (19) | 0.0006 (16) |
O5 | 0.009 (2) | 0.0094 (17) | 0.011 (2) | −0.0015 (14) | −0.0042 (19) | −0.0008 (16) |
O6 | 0.012 (2) | 0.015 (2) | 0.015 (2) | −0.0080 (17) | 0.009 (2) | −0.0075 (19) |
O7 | 0.005 (2) | 0.007 (3) | 0.012 (3) | −0.002 (2) | 0.000 | 0.000 |
O8 | 0.011 (3) | 0.017 (3) | 0.008 (3) | 0.000 (3) | 0.000 | 0.000 |
Nd—O7 | 2.391 (7) | Mo3—O8 | 2.125 (6) |
Nd—O5i | 2.428 (5) | Mo3—Mo1xiii | 2.7238 (8) |
Nd—O5ii | 2.428 (5) | Mo3—Mo4v | 2.7261 (9) |
Nd—O6iii | 2.531 (6) | Mo3—Mo2vii | 2.7286 (7) |
Nd—O6iv | 2.531 (6) | Mo3—Mo4vi | 2.7562 (8) |
Nd—O4v | 2.671 (5) | Mo3—Mo3vii | 2.8209 (10) |
Nd—O4vi | 2.671 (5) | Mo3—Mo4xvii | 3.6469 (8) |
Nd—O2vii | 3.048 (6) | Mo3—Ndxii | 3.6513 (6) |
Nd—O2 | 3.048 (6) | Mo3—Mo1xii | 3.6969 (7) |
Nd—O8 | 3.096 (8) | Mo4—O1xviii | 2.005 (5) |
Nd—O3vii | 3.121 (5) | Mo4—O8xviii | 2.0123 (15) |
Nd—O3 | 3.121 (5) | Mo4—O6xviii | 2.032 (6) |
Nd—Mo2iii | 3.5817 (5) | Mo4—O5xviii | 2.035 (6) |
Nd—Mo2iv | 3.5817 (5) | Mo4—O3xviii | 2.059 (5) |
Nd—Mo3i | 3.6513 (6) | Mo4—O2xviii | 2.084 (6) |
Mo1—O7 | 1.931 (5) | Mo4—Mo2xviii | 2.6274 (9) |
Mo1—O2i | 1.980 (5) | Mo4—Mo3iii | 2.7261 (9) |
Mo1—O3iv | 1.989 (5) | Mo4—Mo3xviii | 2.7562 (8) |
Mo1—O4viii | 2.047 (5) | Mo4—Mo1xix | 3.0761 (8) |
Mo1—O1iv | 2.093 (6) | Mo4—Mo3xx | 3.6469 (8) |
Mo1—Mo1vii | 2.6758 (11) | Mo4—Mo1xxi | 3.6942 (8) |
Mo1—Mo2ix | 2.7086 (7) | Mo4—Ndxviii | 3.9598 (9) |
Mo1—Mo2x | 2.7223 (7) | O1—Mo4vi | 2.005 (5) |
Mo1—Mo3ix | 2.7238 (8) | O1—Mo3xxi | 2.021 (6) |
Mo1—Mo4xi | 3.0761 (8) | O1—Mo1xv | 2.093 (5) |
Mo1—Mo4viii | 3.6942 (8) | O2—Mo1xii | 1.980 (5) |
Mo1—Mo3i | 3.6969 (7) | O2—Mo2i | 2.026 (6) |
Mo1—Ndi | 3.9828 (6) | O2—Mo4vi | 2.084 (6) |
Mo2—O6 | 2.025 (5) | O3—Mo1xv | 1.989 (5) |
Mo2—O2xii | 2.026 (6) | O3—Mo2iii | 2.055 (5) |
Mo2—O3v | 2.055 (5) | O3—Mo4vi | 2.059 (5) |
Mo2—O5 | 2.067 (6) | O4—Mo3xxii | 2.042 (5) |
Mo2—O4xiii | 2.119 (5) | O4—Mo1xxi | 2.047 (5) |
Mo2—Mo4vi | 2.6274 (9) | O4—Mo2ix | 2.119 (5) |
Mo2—Mo1xiii | 2.7086 (7) | O4—Ndxviii | 2.671 (5) |
Mo2—Mo1xiv | 2.7223 (7) | O5—Mo4vi | 2.035 (6) |
Mo2—Mo3vii | 2.7286 (7) | O5—Ndxii | 2.428 (5) |
Mo2—Mo3 | 2.7886 (7) | O6—Mo4vi | 2.032 (6) |
Mo2—Ndxv | 3.5817 (5) | O6—Mo3vii | 2.082 (5) |
Mo2—Ndxii | 3.8742 (5) | O6—Ndxv | 2.531 (6) |
Mo3—O1viii | 2.021 (6) | O7—Mo1vii | 1.931 (5) |
Mo3—O4xvi | 2.042 (5) | O8—Mo4v | 2.0123 (15) |
Mo3—O6vii | 2.082 (5) | O8—Mo4vi | 2.0123 (15) |
Mo3—O5 | 2.083 (5) | O8—Mo3vii | 2.125 (6) |
O7—Nd—O5i | 69.23 (15) | Mo1xiv—Mo2—Mo3 | 89.15 (2) |
O7—Nd—O5ii | 69.23 (15) | Mo3vii—Mo2—Mo3 | 61.49 (2) |
O5i—Nd—O5ii | 138.5 (3) | O6—Mo2—Ndxv | 43.50 (16) |
O7—Nd—O6iii | 69.99 (12) | O2xii—Mo2—Ndxv | 129.39 (13) |
O5i—Nd—O6iii | 63.06 (16) | O3v—Mo2—Ndxv | 60.21 (15) |
O5ii—Nd—O6iii | 102.14 (17) | O5—Mo2—Ndxv | 119.33 (14) |
O7—Nd—O6iv | 69.99 (12) | O4xiii—Mo2—Ndxv | 47.87 (13) |
O5i—Nd—O6iv | 102.14 (17) | Mo4vi—Mo2—Ndxv | 82.54 (2) |
O5ii—Nd—O6iv | 63.06 (16) | Mo1xiii—Mo2—Ndxv | 152.23 (3) |
O6iii—Nd—O6iv | 140.0 (2) | Mo1xiv—Mo2—Ndxv | 96.774 (19) |
O7—Nd—O4v | 100.46 (13) | Mo3vii—Mo2—Ndxv | 87.589 (18) |
O5i—Nd—O4v | 125.07 (14) | Mo3—Mo2—Ndxv | 140.03 (2) |
O5ii—Nd—O4v | 63.53 (15) | O6—Mo2—Ndxii | 130.09 (18) |
O6iii—Nd—O4v | 62.86 (17) | O2xii—Mo2—Ndxii | 51.25 (18) |
O6iv—Nd—O4v | 125.48 (17) | O3v—Mo2—Ndxii | 142.83 (14) |
O7—Nd—O4vi | 100.46 (13) | O5—Mo2—Ndxii | 33.29 (17) |
O5i—Nd—O4vi | 63.53 (15) | O4xiii—Mo2—Ndxii | 85.24 (13) |
O5ii—Nd—O4vi | 125.07 (14) | Mo4vi—Mo2—Ndxii | 82.38 (2) |
O6iii—Nd—O4vi | 125.48 (17) | Mo1xiii—Mo2—Ndxii | 72.006 (16) |
O6iv—Nd—O4vi | 62.86 (17) | Mo1xiv—Mo2—Ndxii | 131.04 (2) |
O4v—Nd—O4vi | 159.1 (3) | Mo3vii—Mo2—Ndxii | 124.05 (2) |
O7—Nd—O2vii | 127.73 (12) | Mo3—Mo2—Ndxii | 64.054 (16) |
O5i—Nd—O2vii | 163.0 (2) | Ndxv—Mo2—Ndxii | 130.491 (16) |
O5ii—Nd—O2vii | 58.50 (16) | O1viii—Mo3—O4xvi | 86.2 (2) |
O6iii—Nd—O2vii | 119.07 (16) | O1viii—Mo3—O6vii | 87.6 (2) |
O6iv—Nd—O2vii | 86.15 (16) | O4xvi—Mo3—O6vii | 90.9 (2) |
O4v—Nd—O2vii | 56.88 (13) | O1viii—Mo3—O5 | 88.3 (2) |
O4vi—Nd—O2vii | 108.92 (16) | O4xvi—Mo3—O5 | 81.5 (2) |
O7—Nd—O2 | 127.73 (12) | O6vii—Mo3—O5 | 171.6 (2) |
O5i—Nd—O2 | 58.50 (16) | O1viii—Mo3—O8 | 88.7 (2) |
O5ii—Nd—O2 | 163.0 (2) | O4xvi—Mo3—O8 | 172.69 (18) |
O6iii—Nd—O2 | 86.15 (16) | O6vii—Mo3—O8 | 94.12 (18) |
O6iv—Nd—O2 | 119.07 (16) | O5—Mo3—O8 | 93.14 (16) |
O4v—Nd—O2 | 108.92 (16) | O1viii—Mo3—Mo1xiii | 134.39 (16) |
O4vi—Nd—O2 | 56.88 (13) | O4xvi—Mo3—Mo1xiii | 48.31 (15) |
O2vii—Nd—O2 | 104.5 (2) | O6vii—Mo3—Mo1xiii | 89.96 (16) |
O7—Nd—O8 | 180.000 (1) | O5—Mo3—Mo1xiii | 87.67 (18) |
O5i—Nd—O8 | 110.77 (15) | O8—Mo3—Mo1xiii | 136.85 (14) |
O5ii—Nd—O8 | 110.77 (15) | O1viii—Mo3—Mo4v | 93.53 (17) |
O6iii—Nd—O8 | 110.01 (12) | O4xvi—Mo3—Mo4v | 138.54 (14) |
O6iv—Nd—O8 | 110.01 (12) | O6vii—Mo3—Mo4v | 47.71 (18) |
O4v—Nd—O8 | 79.54 (13) | O5—Mo3—Mo4v | 139.99 (16) |
O4vi—Nd—O8 | 79.54 (13) | O8—Mo3—Mo4v | 47.03 (2) |
O2vii—Nd—O8 | 52.27 (11) | Mo1xiii—Mo3—Mo4v | 117.47 (3) |
O2—Nd—O8 | 52.27 (11) | O1viii—Mo3—Mo2vii | 135.10 (15) |
O7—Nd—O3vii | 126.40 (9) | O4xvi—Mo3—Mo2vii | 94.67 (15) |
O5i—Nd—O3vii | 120.91 (16) | O6vii—Mo3—Mo2vii | 47.49 (15) |
O5ii—Nd—O3vii | 84.67 (16) | O5—Mo3—Mo2vii | 136.36 (16) |
O6iii—Nd—O3vii | 163.56 (16) | O8—Mo3—Mo2vii | 92.64 (10) |
O6iv—Nd—O3vii | 56.43 (14) | Mo1xiii—Mo3—Mo2vii | 59.906 (19) |
O4v—Nd—O3vii | 108.54 (15) | Mo4v—Mo3—Mo2vii | 57.59 (2) |
O4vi—Nd—O3vii | 57.77 (14) | O1viii—Mo3—Mo4vi | 93.90 (14) |
O2vii—Nd—O3vii | 51.95 (14) | O4xvi—Mo3—Mo4vi | 128.63 (14) |
O2—Nd—O3vii | 83.69 (13) | O6vii—Mo3—Mo4vi | 140.45 (18) |
O8—Nd—O3vii | 53.60 (9) | O5—Mo3—Mo4vi | 47.25 (16) |
O7—Nd—O3 | 126.40 (9) | O8—Mo3—Mo4vi | 46.50 (2) |
O5i—Nd—O3 | 84.67 (15) | Mo1xiii—Mo3—Mo4vi | 115.41 (3) |
O5ii—Nd—O3 | 120.91 (16) | Mo4v—Mo3—Mo4vi | 92.80 (3) |
O6iii—Nd—O3 | 56.43 (14) | Mo2vii—Mo3—Mo4vi | 118.75 (2) |
O6iv—Nd—O3 | 163.56 (16) | O1viii—Mo3—Mo2 | 135.71 (15) |
O4v—Nd—O3 | 57.77 (14) | O4xvi—Mo3—Mo2 | 89.00 (14) |
O4vi—Nd—O3 | 108.54 (14) | O6vii—Mo3—Mo2 | 136.49 (15) |
O2vii—Nd—O3 | 83.69 (13) | O5—Mo3—Mo2 | 47.53 (15) |
O2—Nd—O3 | 51.95 (14) | O8—Mo3—Mo2 | 90.98 (10) |
O8—Nd—O3 | 53.60 (9) | Mo1xiii—Mo3—Mo2 | 58.847 (18) |
O3vii—Nd—O3 | 107.21 (18) | Mo4v—Mo3—Mo2 | 117.71 (3) |
O7—Nd—Mo2iii | 97.338 (16) | Mo2vii—Mo3—Mo2 | 89.16 (2) |
O5i—Nd—Mo2iii | 90.13 (11) | Mo4vi—Mo3—Mo2 | 56.57 (2) |
O5ii—Nd—Mo2iii | 95.06 (11) | O1viii—Mo3—Mo3vii | 137.14 (16) |
O6iii—Nd—Mo2iii | 33.42 (12) | O4xvi—Mo3—Mo3vii | 136.41 (15) |
O6iv—Nd—Mo2iii | 157.23 (12) | O6vii—Mo3—Mo3vii | 94.82 (17) |
O4v—Nd—Mo2iii | 36.03 (10) | O5—Mo3—Mo3vii | 93.19 (14) |
O4vi—Nd—Mo2iii | 139.67 (11) | O8—Mo3—Mo3vii | 48.40 (14) |
O2vii—Nd—Mo2iii | 87.34 (9) | Mo1xiii—Mo3—Mo3vii | 88.454 (15) |
O2—Nd—Mo2iii | 83.69 (9) | Mo4v—Mo3—Mo3vii | 59.56 (2) |
O8—Nd—Mo2iii | 82.662 (16) | Mo2vii—Mo3—Mo3vii | 60.30 (2) |
O3vii—Nd—Mo2iii | 131.99 (9) | Mo4vi—Mo3—Mo3vii | 58.51 (2) |
O3—Nd—Mo2iii | 34.86 (10) | Mo2—Mo3—Mo3vii | 58.207 (17) |
O7—Nd—Mo2iv | 97.338 (16) | O1viii—Mo3—Mo4xvii | 24.95 (14) |
O5i—Nd—Mo2iv | 95.06 (11) | O4xvi—Mo3—Mo4xvii | 65.71 (15) |
O5ii—Nd—Mo2iv | 90.13 (11) | O6vii—Mo3—Mo4xvii | 74.72 (16) |
O6iii—Nd—Mo2iv | 157.23 (13) | O5—Mo3—Mo4xvii | 98.69 (14) |
O6iv—Nd—Mo2iv | 33.42 (12) | O8—Mo3—Mo4xvii | 110.58 (14) |
O4v—Nd—Mo2iv | 139.67 (11) | Mo1xiii—Mo3—Mo4xvii | 111.92 (2) |
O4vi—Nd—Mo2iv | 36.03 (10) | Mo4v—Mo3—Mo4xvii | 99.46 (2) |
O2vii—Nd—Mo2iv | 83.69 (9) | Mo2vii—Mo3—Mo4xvii | 119.34 (2) |
O2—Nd—Mo2iv | 87.34 (9) | Mo4vi—Mo3—Mo4xvii | 117.52 (2) |
O8—Nd—Mo2iv | 82.662 (16) | Mo2—Mo3—Mo4xvii | 142.00 (2) |
O3vii—Nd—Mo2iv | 34.86 (10) | Mo3vii—Mo3—Mo4xvii | 156.66 (2) |
O3—Nd—Mo2iv | 131.99 (9) | O1viii—Mo3—Ndxii | 72.70 (17) |
Mo2iii—Nd—Mo2iv | 165.32 (3) | O4xvi—Mo3—Ndxii | 45.96 (14) |
O7—Nd—Mo3i | 75.558 (14) | O6vii—Mo3—Ndxii | 132.31 (18) |
O5i—Nd—Mo3i | 32.90 (11) | O5—Mo3—Ndxii | 39.27 (15) |
O5ii—Nd—Mo3i | 131.51 (13) | O8—Mo3—Ndxii | 127.27 (6) |
O6iii—Nd—Mo3i | 95.75 (13) | Mo1xiii—Mo3—Ndxii | 75.77 (2) |
O6iv—Nd—Mo3i | 74.29 (14) | Mo4v—Mo3—Ndxii | 165.85 (3) |
O4v—Nd—Mo3i | 157.82 (10) | Mo2vii—Mo3—Ndxii | 135.12 (2) |
O4vi—Nd—Mo3i | 33.34 (12) | Mo4vi—Mo3—Ndxii | 85.112 (19) |
O2vii—Nd—Mo3i | 142.23 (10) | Mo2—Mo3—Ndxii | 72.573 (16) |
O2—Nd—Mo3i | 60.97 (11) | Mo3vii—Mo3—Ndxii | 129.14 (2) |
O8—Nd—Mo3i | 104.442 (14) | Mo4xvii—Mo3—Ndxii | 69.464 (16) |
O3vii—Nd—Mo3i | 90.59 (10) | O1viii—Mo3—Mo1xii | 26.49 (13) |
O3—Nd—Mo3i | 106.60 (9) | O4xvi—Mo3—Mo1xii | 97.81 (15) |
Mo2iii—Nd—Mo3i | 122.047 (11) | O6vii—Mo3—Mo1xii | 111.08 (15) |
Mo2iv—Nd—Mo3i | 62.166 (11) | O5—Mo3—Mo1xii | 66.75 (16) |
O7—Mo1—O2i | 91.54 (18) | O8—Mo3—Mo1xii | 75.43 (13) |
O7—Mo1—O3iv | 92.32 (15) | Mo1xiii—Mo3—Mo1xii | 141.54 (2) |
O2i—Mo1—O3iv | 171.2 (2) | Mo4v—Mo3—Mo1xii | 100.03 (2) |
O7—Mo1—O4viii | 173.9 (2) | Mo2vii—Mo3—Mo1xii | 155.48 (2) |
O2i—Mo1—O4viii | 85.9 (2) | Mo4vi—Mo3—Mo1xii | 68.053 (19) |
O3iv—Mo1—O4viii | 89.5 (2) | Mo2—Mo3—Mo1xii | 112.01 (2) |
O7—Mo1—O1iv | 87.9 (2) | Mo3vii—Mo3—Mo1xii | 119.779 (15) |
O2i—Mo1—O1iv | 90.7 (2) | Mo4xvii—Mo3—Mo1xii | 49.521 (15) |
O3iv—Mo1—O1iv | 81.5 (2) | Ndxii—Mo3—Mo1xii | 66.207 (16) |
O4viii—Mo1—O1iv | 86.6 (2) | O1xviii—Mo4—O8xviii | 167.1 (3) |
O7—Mo1—Mo1vii | 46.16 (15) | O1xviii—Mo4—O6xviii | 87.5 (2) |
O2i—Mo1—Mo1vii | 93.83 (17) | O8xviii—Mo4—O6xviii | 99.2 (2) |
O3iv—Mo1—Mo1vii | 94.55 (15) | O1xviii—Mo4—O5xviii | 91.6 (2) |
O4viii—Mo1—Mo1vii | 139.51 (16) | O8xviii—Mo4—O5xviii | 98.06 (19) |
O1iv—Mo1—Mo1vii | 133.90 (16) | O6xviii—Mo4—O5xviii | 99.9 (2) |
O7—Mo1—Mo2ix | 91.26 (11) | O1xviii—Mo4—O3xviii | 82.0 (2) |
O2i—Mo1—Mo2ix | 48.17 (17) | O8xviii—Mo4—O3xviii | 87.0 (2) |
O3iv—Mo1—Mo2ix | 139.58 (15) | O6xviii—Mo4—O3xviii | 89.8 (2) |
O4viii—Mo1—Mo2ix | 91.14 (14) | O5xviii—Mo4—O3xviii | 168.2 (2) |
O1iv—Mo1—Mo2ix | 138.85 (15) | O1xviii—Mo4—O2xviii | 89.0 (2) |
Mo1vii—Mo1—Mo2ix | 60.74 (2) | O8xviii—Mo4—O2xviii | 82.7 (2) |
O7—Mo1—Mo2x | 90.85 (11) | O6xviii—Mo4—O2xviii | 171.0 (2) |
O2i—Mo1—Mo2x | 139.11 (17) | O5xviii—Mo4—O2xviii | 88.6 (2) |
O3iv—Mo1—Mo2x | 48.73 (15) | O3xviii—Mo4—O2xviii | 81.4 (2) |
O4viii—Mo1—Mo2x | 94.74 (15) | O1xviii—Mo4—Mo2xviii | 94.35 (16) |
O1iv—Mo1—Mo2x | 130.17 (15) | O8xviii—Mo4—Mo2xviii | 98.4 (2) |
Mo1vii—Mo1—Mo2x | 60.23 (2) | O6xviii—Mo4—Mo2xviii | 49.53 (15) |
Mo2ix—Mo1—Mo2x | 90.98 (3) | O5xviii—Mo4—Mo2xviii | 50.70 (16) |
O7—Mo1—Mo3ix | 137.65 (15) | O3xviii—Mo4—Mo2xviii | 139.34 (15) |
O2i—Mo1—Mo3ix | 92.55 (18) | O2xviii—Mo4—Mo2xviii | 139.17 (17) |
O3iv—Mo1—Mo3ix | 89.92 (15) | O1xviii—Mo4—Mo3iii | 136.76 (16) |
O4viii—Mo1—Mo3ix | 48.16 (16) | O8xviii—Mo4—Mo3iii | 50.58 (16) |
O1iv—Mo1—Mo3ix | 134.12 (16) | O6xviii—Mo4—Mo3iii | 49.28 (15) |
Mo1vii—Mo1—Mo3ix | 91.505 (16) | O5xviii—Mo4—Mo3iii | 97.14 (15) |
Mo2ix—Mo1—Mo3ix | 61.771 (19) | O3xviii—Mo4—Mo3iii | 94.34 (14) |
Mo2x—Mo1—Mo3ix | 60.13 (2) | O2xviii—Mo4—Mo3iii | 133.29 (15) |
O7—Mo1—Mo4xi | 87.30 (11) | Mo2xviii—Mo4—Mo3iii | 61.25 (2) |
O2i—Mo1—Mo4xi | 131.00 (17) | O1xviii—Mo4—Mo3xviii | 140.30 (17) |
O3iv—Mo1—Mo4xi | 41.40 (15) | O8xviii—Mo4—Mo3xviii | 49.99 (16) |
O4viii—Mo1—Mo4xi | 90.21 (14) | O6xviii—Mo4—Mo3xviii | 97.97 (15) |
O1iv—Mo1—Mo4xi | 40.29 (14) | O5xviii—Mo4—Mo3xviii | 48.74 (13) |
Mo1vii—Mo1—Mo4xi | 118.58 (3) | O3xviii—Mo4—Mo3xviii | 136.97 (15) |
Mo2ix—Mo1—Mo4xi | 178.33 (3) | O2xviii—Mo4—Mo3xviii | 90.02 (14) |
Mo2x—Mo1—Mo4xi | 89.88 (2) | Mo2xviii—Mo4—Mo3xviii | 62.34 (2) |
Mo3ix—Mo1—Mo4xi | 119.89 (2) | Mo3iii—Mo4—Mo3xviii | 61.93 (2) |
O7—Mo1—Mo4viii | 78.60 (7) | O1xviii—Mo4—Mo1xix | 42.44 (16) |
O2i—Mo1—Mo4viii | 25.30 (18) | O8xviii—Mo4—Mo1xix | 126.69 (18) |
O3iv—Mo1—Mo4viii | 149.10 (15) | O6xviii—Mo4—Mo1xix | 85.42 (15) |
O4viii—Mo1—Mo4viii | 96.90 (14) | O5xviii—Mo4—Mo1xix | 133.73 (14) |
O1iv—Mo1—Mo4viii | 68.80 (14) | O3xviii—Mo4—Mo1xix | 39.70 (14) |
Mo1vii—Mo1—Mo4viii | 99.77 (3) | O2xviii—Mo4—Mo1xix | 86.38 (14) |
Mo2ix—Mo1—Mo4viii | 70.731 (19) | Mo2xviii—Mo4—Mo1xix | 122.14 (3) |
Mo2x—Mo1—Mo4viii | 158.43 (2) | Mo3iii—Mo4—Mo1xix | 119.07 (3) |
Mo3ix—Mo1—Mo4viii | 116.71 (2) | Mo3xviii—Mo4—Mo1xix | 175.50 (3) |
Mo4xi—Mo1—Mo4viii | 108.13 (2) | O1xviii—Mo4—Mo3xx | 25.16 (16) |
O7—Mo1—Mo3i | 79.09 (14) | O8xviii—Mo4—Mo3xx | 167.17 (19) |
O2i—Mo1—Mo3i | 67.32 (17) | O6xviii—Mo4—Mo3xx | 79.52 (15) |
O3iv—Mo1—Mo3i | 105.70 (15) | O5xviii—Mo4—Mo3xx | 69.79 (13) |
O4viii—Mo1—Mo3i | 94.79 (16) | O3xviii—Mo4—Mo3xx | 105.69 (14) |
O1iv—Mo1—Mo3i | 25.51 (13) | O2xviii—Mo4—Mo3xx | 100.60 (16) |
Mo1vii—Mo1—Mo3i | 122.405 (16) | Mo2xviii—Mo4—Mo3xx | 70.95 (2) |
Mo2ix—Mo1—Mo3i | 114.51 (2) | Mo3iii—Mo4—Mo3xx | 124.95 (3) |
Mo2x—Mo1—Mo3i | 152.54 (2) | Mo3xviii—Mo4—Mo3xx | 117.34 (3) |
Mo3ix—Mo1—Mo3i | 140.27 (2) | Mo1xix—Mo4—Mo3xx | 66.085 (18) |
Mo4xi—Mo1—Mo3i | 64.394 (17) | O1xviii—Mo4—Mo1xxi | 99.63 (17) |
Mo4viii—Mo1—Mo3i | 43.789 (14) | O8xviii—Mo4—Mo1xxi | 76.52 (9) |
O7—Mo1—Ndi | 139.34 (4) | O6xviii—Mo4—Mo1xxi | 165.04 (15) |
O2i—Mo1—Ndi | 48.29 (17) | O5xviii—Mo4—Mo1xxi | 67.05 (16) |
O3iv—Mo1—Ndi | 126.55 (15) | O3xviii—Mo4—Mo1xxi | 104.13 (15) |
O4viii—Mo1—Ndi | 37.61 (14) | O2xviii—Mo4—Mo1xxi | 23.96 (15) |
O1iv—Mo1—Ndi | 86.83 (17) | Mo2xviii—Mo4—Mo1xxi | 116.36 (3) |
Mo1vii—Mo1—Ndi | 128.43 (2) | Mo3iii—Mo4—Mo1xxi | 122.78 (3) |
Mo2ix—Mo1—Ndi | 67.692 (15) | Mo3xviii—Mo4—Mo1xxi | 68.158 (18) |
Mo2x—Mo1—Ndi | 122.41 (2) | Mo1xix—Mo4—Mo1xxi | 108.74 (2) |
Mo3ix—Mo1—Ndi | 62.704 (18) | Mo3xx—Mo4—Mo1xxi | 101.44 (2) |
Mo4xi—Mo1—Ndi | 112.98 (2) | O1xviii—Mo4—Ndxviii | 116.76 (16) |
Mo4viii—Mo1—Ndi | 61.967 (15) | O8xviii—Mo4—Ndxviii | 50.5 (2) |
Mo3i—Mo1—Ndi | 79.055 (16) | O6xviii—Mo4—Ndxviii | 125.63 (15) |
O7—Mo1—Nd | 24.37 (15) | O5xviii—Mo4—Ndxviii | 125.03 (15) |
O2i—Mo1—Nd | 89.82 (18) | O3xviii—Mo4—Ndxviii | 51.37 (15) |
O3iv—Mo1—Nd | 90.43 (14) | O2xviii—Mo4—Ndxviii | 49.43 (18) |
O4viii—Mo1—Nd | 149.84 (16) | Mo2xviii—Mo4—Ndxviii | 148.84 (3) |
O1iv—Mo1—Nd | 63.63 (16) | Mo3iii—Mo4—Ndxviii | 92.20 (2) |
Mo1vii—Mo1—Nd | 70.528 (8) | Mo3xviii—Mo4—Ndxviii | 91.74 (2) |
Mo2ix—Mo1—Nd | 107.97 (2) | Mo1xix—Mo4—Ndxviii | 83.868 (19) |
Mo2x—Mo1—Nd | 107.667 (19) | Mo3xx—Mo4—Ndxviii | 139.94 (2) |
Mo3ix—Mo1—Nd | 162.00 (2) | Mo1xxi—Mo4—Ndxviii | 62.599 (13) |
Mo4xi—Mo1—Nd | 70.406 (16) | Mo4vi—O1—Mo3xxi | 129.9 (3) |
Mo4viii—Mo1—Nd | 69.176 (14) | Mo4vi—O1—Mo1xv | 97.3 (3) |
Mo3i—Mo1—Nd | 56.351 (12) | Mo3xxi—O1—Mo1xv | 128.0 (2) |
Ndi—Mo1—Nd | 129.499 (17) | Mo1xii—O2—Mo2i | 85.1 (2) |
O6—Mo2—O2xii | 172.7 (2) | Mo1xii—O2—Mo4vi | 130.7 (3) |
O6—Mo2—O3v | 83.7 (2) | Mo2i—O2—Mo4vi | 134.7 (2) |
O2xii—Mo2—O3v | 93.2 (2) | Mo1xii—O2—Nd | 102.70 (19) |
O6—Mo2—O5 | 99.0 (2) | Mo2i—O2—Nd | 97.5 (2) |
O2xii—Mo2—O5 | 83.7 (2) | Mo4vi—O2—Nd | 99.3 (2) |
O3v—Mo2—O5 | 175.27 (19) | Mo1xv—O3—Mo2iii | 84.60 (19) |
O6—Mo2—O4xiii | 81.8 (2) | Mo1xv—O3—Mo4vi | 98.9 (2) |
O2xii—Mo2—O4xiii | 91.4 (2) | Mo2iii—O3—Mo4vi | 171.7 (3) |
O3v—Mo2—O4xiii | 85.2 (2) | Mo1xv—O3—Nd | 135.5 (2) |
O5—Mo2—O4xiii | 91.33 (19) | Mo2iii—O3—Nd | 84.93 (17) |
O6—Mo2—Mo4vi | 49.75 (18) | Mo4vi—O3—Nd | 97.61 (19) |
O2xii—Mo2—Mo4vi | 133.30 (18) | Mo3xxii—O4—Mo1xxi | 83.54 (18) |
O3v—Mo2—Mo4vi | 133.36 (15) | Mo3xxii—O4—Mo2ix | 127.7 (3) |
O5—Mo2—Mo4vi | 49.64 (17) | Mo1xxi—O4—Mo2ix | 132.0 (3) |
O4xiii—Mo2—Mo4vi | 89.74 (16) | Mo3xxii—O4—Ndxviii | 100.7 (2) |
O6—Mo2—Mo1xiii | 139.70 (15) | Mo1xxi—O4—Ndxviii | 114.5 (2) |
O2xii—Mo2—Mo1xiii | 46.75 (15) | Mo2ix—O4—Ndxviii | 96.10 (18) |
O3v—Mo2—Mo1xiii | 92.05 (15) | Mo4vi—O5—Mo2 | 79.66 (18) |
O5—Mo2—Mo1xiii | 88.41 (14) | Mo4vi—O5—Mo3 | 84.0 (2) |
O4xiii—Mo2—Mo1xiii | 137.89 (15) | Mo2—O5—Mo3 | 84.4 (2) |
Mo4vi—Mo2—Mo1xiii | 120.47 (3) | Mo4vi—O5—Ndxii | 158.2 (3) |
O6—Mo2—Mo1xiv | 91.20 (17) | Mo2—O5—Ndxii | 118.9 (3) |
O2xii—Mo2—Mo1xiv | 91.42 (18) | Mo3—O5—Ndxii | 107.8 (2) |
O3v—Mo2—Mo1xiv | 46.66 (14) | Mo2—O6—Mo4vi | 80.7 (2) |
O5—Mo2—Mo1xiv | 136.74 (13) | Mo2—O6—Mo3vii | 83.26 (19) |
O4xiii—Mo2—Mo1xiv | 131.84 (15) | Mo4vi—O6—Mo3vii | 83.0 (2) |
Mo4vi—Mo2—Mo1xiv | 121.08 (3) | Mo2—O6—Ndxv | 103.1 (2) |
Mo1xiii—Mo2—Mo1xiv | 59.03 (2) | Mo4vi—O6—Ndxv | 131.1 (3) |
O6—Mo2—Mo3vii | 49.25 (15) | Mo3vii—O6—Ndxv | 145.8 (3) |
O2xii—Mo2—Mo3vii | 137.44 (15) | Mo1—O7—Mo1vii | 87.7 (3) |
O3v—Mo2—Mo3vii | 88.42 (14) | Mo1—O7—Nd | 136.16 (15) |
O5—Mo2—Mo3vii | 96.29 (16) | Mo1vii—O7—Nd | 136.16 (15) |
O4xiii—Mo2—Mo3vii | 131.08 (14) | Mo4v—O8—Mo4vi | 161.1 (4) |
Mo4vi—Mo2—Mo3vii | 61.16 (2) | Mo4v—O8—Mo3vii | 83.51 (18) |
Mo1xiii—Mo2—Mo3vii | 90.70 (2) | Mo4vi—O8—Mo3vii | 82.40 (18) |
Mo1xiv—Mo2—Mo3vii | 59.960 (19) | Mo4v—O8—Mo3 | 82.40 (18) |
O6—Mo2—Mo3 | 97.12 (16) | Mo4vi—O8—Mo3 | 83.51 (18) |
O2xii—Mo2—Mo3 | 89.70 (13) | Mo3vii—O8—Mo3 | 83.2 (3) |
O3v—Mo2—Mo3 | 135.74 (14) | Mo4v—O8—Nd | 99.4 (2) |
O5—Mo2—Mo3 | 48.04 (13) | Mo4vi—O8—Nd | 99.4 (2) |
O4xiii—Mo2—Mo3 | 138.94 (15) | Mo3vii—O8—Nd | 138.40 (14) |
Mo4vi—Mo2—Mo3 | 61.09 (2) | Mo3—O8—Nd | 138.40 (14) |
Mo1xiii—Mo2—Mo3 | 59.382 (18) |
Symmetry codes: (i) −x+1/2, y, z+1/2; (ii) x−1/2, −y, z+1/2; (iii) −x, −y+1/2, z+1/2; (iv) x, y−1/2, z+1/2; (v) −x, −y+1/2, z−1/2; (vi) x, y−1/2, z−1/2; (vii) −x, −y, z; (viii) −x+1/2, y−1/2, z; (ix) x, y, z+1; (x) −x, −y, z+1; (xi) x, y−1, z; (xii) −x+1/2, y, z−1/2; (xiii) x, y, z−1; (xiv) −x, −y, z−1; (xv) x, y+1/2, z−1/2; (xvi) −x+1/2, y−1/2, z−1; (xvii) −x+1/2, y−1, z−1/2; (xviii) x, y+1/2, z+1/2; (xix) x, y+1, z; (xx) −x+1/2, y+1, z+1/2; (xxi) −x+1/2, y+1/2, z; (xxii) −x+1/2, y+1/2, z+1. |