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The quaternary tantalum thio­phosphate K4Ta4P4S24 (tetrapotassium tetratantalum tetraphospho­rus tetracosasulfide) was obtained by reacting elemental Ta with a melt formed in situ of K2S3, P2S5 and S. The crystal structure exhibits [Ta4P4S24]4- anionic layers, which consist of dimeric Ta2S11 units interconnected by PS4 tetrahedra. The layers are stacked in an ABAB sequence in the direction of the crystallographic a axis and are separated by the K+ ions. The title compound is isostructural with A4Ta4P4S24 (A = Rb and Cs).

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805001959/wm6048sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536805001959/wm6048Isup2.hkl
Contains datablock I

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](S-S) = 0.002 Å
  • R factor = 0.027
  • wR factor = 0.055
  • Data-to-parameter ratio = 26.4

checkCIF/PLATON results

No syntax errors found



Alert level B PLAT220_ALERT_2_B Large Non-Solvent S Ueq(max)/Ueq(min) ... 4.10 Ratio
Alert level C PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT199_ALERT_1_C Check the Reported cell_measurement_temperature 293 PLAT200_ALERT_1_C Check the Reported cell_ambient_temperature .... 293 PLAT213_ALERT_2_C Atom S23 has ADP max/min Ratio ............. 3.10 prolat
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 4 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 2 ALERT type 2 Indicator that the structure model may be wrong or deficient 0 ALERT type 3 Indicator that the structure quality may be low 0 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: IPDS Program Package (Stoe & Cie, 1998); cell refinement: IPDS Program Package; data reduction: IPDS Program Package; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: DIAMOND (Brandenburg, 1999); software used to prepare material for publication: CIFTAB in SHELXTL (Bruker, 1998).

tetrapotassium tetratantalum tetraphosphorus tetracosasulfide top
Crystal data top
K4P4S24Ta4F(000) = 3248
Mr = 1773.52Dx = 3.251 Mg m3
Monoclinic, P21/nMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ynCell parameters from 8000 reflections
a = 13.6193 (7) Åθ = 3–28°
b = 17.7307 (13) ŵ = 14.07 mm1
c = 15.8077 (9) ÅT = 293 K
β = 108.356 (6)°Polyhedron, orange
V = 3623.0 (4) Å30.11 × 0.08 × 0.08 mm
Z = 4
Data collection top
Stoe IPDS
diffractometer
8610 independent reflections
Radiation source: fine-focus sealed tube6878 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.049
φ scansθmax = 28.0°, θmin = 2.3°
Absorption correction: numerical
[X-SHAPE (Stoe & Cie, 1998) and X-RED (Stoe & Cie, 1998)]
h = 1717
Tmin = 0.261, Tmax = 0.314k = 2323
34379 measured reflectionsl = 2020
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.027 w = 1/[σ2(Fo2) + (0.029P)2]
where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.055(Δ/σ)max = 0.002
S = 0.97Δρmax = 1.11 e Å3
8610 reflectionsΔρmin = 1.66 e Å3
326 parametersExtinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
0 restraintsExtinction coefficient: 0.000392 (16)
Special details top

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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Ta10.749361 (16)0.381909 (12)0.250497 (13)0.00372 (5)
Ta20.638433 (16)0.217476 (12)0.297947 (13)0.00363 (5)
Ta30.708124 (17)0.217043 (12)0.727446 (13)0.00508 (5)
Ta40.670609 (16)0.383340 (12)0.825329 (13)0.00395 (5)
S10.89161 (11)0.47792 (8)0.28872 (9)0.0092 (3)
S20.68656 (11)0.47914 (8)0.33471 (9)0.0081 (3)
S30.66376 (11)0.45696 (8)0.09904 (8)0.0067 (2)
S40.86082 (11)0.34586 (8)0.15008 (8)0.0073 (3)
S50.63596 (11)0.27871 (8)0.15539 (8)0.0071 (2)
S60.56519 (11)0.34283 (8)0.22732 (9)0.0081 (3)
S70.82317 (11)0.29510 (8)0.35616 (8)0.0076 (3)
S80.76999 (11)0.13306 (7)0.25659 (8)0.0070 (3)
S90.50067 (11)0.15190 (8)0.22894 (9)0.0080 (3)
S100.71021 (11)0.13333 (7)0.43355 (8)0.0072 (3)
S110.58676 (12)0.28623 (8)0.41786 (9)0.0108 (3)
S120.57357 (12)0.16299 (9)0.57834 (9)0.0128 (3)
S130.78753 (11)0.25589 (8)0.60588 (9)0.0108 (3)
S140.83115 (12)0.11549 (8)0.72639 (11)0.0161 (3)
S150.65706 (11)0.11620 (8)0.81488 (9)0.0094 (3)
S160.55221 (11)0.27208 (8)0.75985 (8)0.0077 (3)
S170.82344 (11)0.28630 (8)0.83151 (8)0.0072 (2)
S180.59672 (11)0.33590 (8)0.66932 (8)0.0094 (3)
S190.78917 (11)0.45247 (8)0.75444 (9)0.0085 (3)
S200.54812 (11)0.46435 (8)0.81910 (10)0.0126 (3)
S210.66450 (11)0.30902 (8)0.96080 (8)0.0072 (3)
S220.80768 (11)0.44735 (8)0.95632 (8)0.0079 (3)
S230.87848 (13)0.59581 (9)0.45581 (9)0.0159 (3)
S240.87992 (15)0.02350 (11)0.92788 (11)0.0275 (4)
P10.80587 (11)0.55310 (8)0.33728 (8)0.0060 (3)
P20.66354 (11)0.20910 (8)0.51089 (9)0.0071 (3)
P30.78129 (11)0.04852 (8)0.81097 (9)0.0086 (3)
P40.75056 (11)0.39181 (8)1.04315 (8)0.0045 (2)
K10.98546 (11)0.51484 (9)0.12887 (9)0.0198 (3)
K20.84434 (14)0.17688 (10)1.01838 (11)0.0336 (4)
K30.84364 (17)0.42843 (10)0.54026 (10)0.0369 (4)
K40.44796 (12)0.37458 (10)0.96640 (12)0.0302 (4)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Ta10.00630 (11)0.00296 (10)0.00204 (9)0.00018 (8)0.00151 (8)0.00032 (7)
Ta20.00559 (11)0.00343 (10)0.00206 (9)0.00026 (8)0.00150 (8)0.00023 (7)
Ta30.00829 (11)0.00513 (11)0.00234 (9)0.00191 (8)0.00240 (8)0.00156 (7)
Ta40.00516 (11)0.00385 (10)0.00200 (9)0.00019 (8)0.00006 (8)0.00017 (7)
S10.0089 (7)0.0065 (6)0.0136 (6)0.0011 (5)0.0055 (5)0.0026 (5)
S20.0125 (7)0.0062 (6)0.0078 (6)0.0010 (5)0.0065 (5)0.0007 (5)
S30.0106 (7)0.0063 (6)0.0041 (5)0.0030 (5)0.0036 (5)0.0005 (5)
S40.0074 (7)0.0099 (7)0.0043 (5)0.0031 (5)0.0012 (5)0.0001 (5)
S50.0106 (7)0.0063 (6)0.0035 (5)0.0010 (5)0.0011 (5)0.0002 (5)
S60.0078 (7)0.0069 (6)0.0100 (6)0.0009 (5)0.0036 (5)0.0016 (5)
S70.0091 (7)0.0056 (6)0.0060 (6)0.0005 (5)0.0004 (5)0.0024 (5)
S80.0085 (7)0.0054 (6)0.0069 (6)0.0004 (5)0.0021 (5)0.0023 (5)
S90.0068 (7)0.0083 (6)0.0075 (6)0.0021 (5)0.0004 (5)0.0004 (5)
S100.0116 (7)0.0070 (6)0.0033 (5)0.0011 (5)0.0025 (5)0.0007 (5)
S110.0144 (7)0.0106 (7)0.0089 (6)0.0021 (5)0.0058 (5)0.0008 (5)
S120.0167 (8)0.0177 (8)0.0069 (6)0.0122 (6)0.0080 (6)0.0062 (5)
S130.0123 (7)0.0149 (7)0.0052 (6)0.0090 (6)0.0028 (5)0.0020 (5)
S140.0197 (8)0.0060 (7)0.0309 (8)0.0006 (6)0.0202 (7)0.0003 (6)
S150.0119 (7)0.0093 (7)0.0094 (6)0.0019 (5)0.0066 (5)0.0015 (5)
S160.0082 (7)0.0091 (7)0.0049 (5)0.0018 (5)0.0009 (5)0.0011 (5)
S170.0064 (6)0.0075 (6)0.0057 (5)0.0005 (5)0.0008 (5)0.0028 (5)
S180.0123 (7)0.0098 (7)0.0039 (5)0.0007 (5)0.0008 (5)0.0005 (5)
S190.0091 (7)0.0069 (6)0.0098 (6)0.0013 (5)0.0032 (5)0.0029 (5)
S200.0090 (7)0.0086 (7)0.0202 (7)0.0042 (5)0.0047 (6)0.0021 (5)
S210.0112 (7)0.0062 (6)0.0037 (5)0.0031 (5)0.0015 (5)0.0012 (5)
S220.0110 (7)0.0093 (6)0.0039 (5)0.0054 (5)0.0031 (5)0.0022 (5)
S230.0277 (9)0.0130 (7)0.0040 (6)0.0049 (6)0.0008 (6)0.0026 (5)
S240.0277 (10)0.0290 (10)0.0143 (7)0.0137 (8)0.0097 (7)0.0066 (7)
P10.0111 (7)0.0042 (6)0.0029 (6)0.0004 (5)0.0025 (5)0.0003 (5)
P20.0100 (7)0.0093 (7)0.0030 (6)0.0042 (5)0.0034 (5)0.0025 (5)
P30.0090 (7)0.0087 (7)0.0080 (6)0.0006 (5)0.0024 (5)0.0012 (5)
P40.0056 (7)0.0053 (6)0.0023 (5)0.0010 (5)0.0009 (5)0.0008 (5)
K10.0137 (7)0.0273 (8)0.0167 (6)0.0024 (6)0.0022 (5)0.0108 (6)
K20.0350 (10)0.0271 (9)0.0275 (8)0.0123 (7)0.0061 (7)0.0090 (7)
K30.0626 (13)0.0231 (9)0.0208 (7)0.0038 (8)0.0073 (8)0.0116 (6)
K40.0106 (8)0.0293 (9)0.0464 (9)0.0007 (6)0.0029 (7)0.0022 (7)
Geometric parameters (Å, º) top
Ta1—S72.2610 (13)S14—P32.057 (2)
Ta1—S22.4885 (13)S15—P32.091 (2)
Ta1—S12.5057 (14)S15—K23.584 (2)
Ta1—S62.5153 (14)S16—S182.0597 (18)
Ta1—S52.5556 (14)S17—K23.470 (2)
Ta1—S42.5981 (13)S18—K2v3.520 (2)
Ta1—S32.6653 (13)S19—P3vii2.065 (2)
Ta2—S92.1847 (14)S19—K1viii3.097 (2)
Ta2—S52.4922 (12)S19—K33.712 (2)
Ta2—S112.5326 (13)S20—K43.438 (2)
Ta2—S102.5411 (13)S21—P42.0644 (19)
Ta2—S62.5455 (14)S21—K43.197 (2)
Ta2—S82.5721 (13)S21—K23.303 (2)
Ta2—S72.7592 (14)S22—P42.0326 (18)
Ta3—S172.2479 (13)S22—K1ix3.2519 (19)
Ta3—S142.4632 (15)S22—K1viii3.5481 (19)
Ta3—S152.4892 (14)S23—P11.9736 (19)
Ta3—S162.5316 (14)S23—K33.349 (2)
Ta3—S132.5780 (13)S23—K2vii3.496 (3)
Ta3—S182.5903 (14)S23—K3viii3.790 (3)
Ta3—S122.6668 (14)S24—P31.963 (2)
Ta4—S202.1800 (14)S24—K23.180 (2)
Ta4—S182.4978 (13)S24—K3x3.651 (3)
Ta4—S212.5379 (13)P1—S8xi2.0769 (19)
Ta4—S192.5505 (13)P1—K33.796 (2)
Ta4—S162.5518 (14)P3—S19x2.065 (2)
Ta4—S222.5741 (14)P3—K23.859 (2)
Ta4—S172.6785 (14)P4—S3ix2.0421 (18)
S1—P12.0722 (19)P4—S4ix2.0438 (19)
S1—K13.2377 (19)P4—K1ix3.755 (2)
S2—P12.079 (2)K1—S19viii3.097 (2)
S2—K33.401 (2)K1—S22i3.2519 (19)
S3—P4i2.0421 (18)K1—S9xi3.2751 (19)
S3—K4i3.360 (2)K1—S10xi3.291 (2)
S3—K4ii3.364 (2)K1—S22viii3.5481 (19)
S4—P4i2.0438 (19)K1—S12iii3.553 (2)
S4—K13.511 (2)K1—P4i3.755 (2)
S4—K2i3.615 (2)K1—K1xii4.248 (3)
S5—S62.0505 (18)K2—S23x3.496 (3)
S5—K4i3.681 (2)K2—S18xiii3.520 (2)
S7—K4iii3.621 (2)K2—S4ix3.615 (2)
S7—K33.691 (2)K2—K3x5.032 (3)
S8—P1iv2.0769 (19)K3—S9xiii3.388 (2)
S8—K4iii3.440 (2)K3—S24vii3.651 (3)
S9—K1iv3.2751 (19)K3—S23viii3.790 (3)
S9—K3v3.388 (2)K3—K2vii5.032 (3)
S10—P22.0477 (18)K4—S10vi3.117 (2)
S10—K4iii3.117 (2)K4—S3ix3.360 (2)
S10—K1iv3.291 (2)K4—S3ii3.364 (2)
S11—P22.039 (2)K4—S8vi3.440 (2)
S12—P22.0321 (18)K4—S7vi3.621 (2)
S12—K1vi3.553 (2)K4—S5ix3.681 (2)
S13—P22.049 (2)K4—K4xiv4.687 (3)
S13—K33.394 (2)
S7—Ta1—S2102.96 (5)P3vii—S19—K380.38 (6)
S7—Ta1—S198.87 (5)Ta4—S19—K3132.97 (6)
S2—Ta1—S176.72 (4)K1viii—S19—K396.86 (5)
S7—Ta1—S696.37 (5)Ta4—S20—K497.21 (5)
S2—Ta1—S676.93 (4)P4—S21—Ta490.00 (6)
S1—Ta1—S6151.89 (5)P4—S21—K493.99 (7)
S7—Ta1—S589.59 (5)Ta4—S21—K496.33 (5)
S2—Ta1—S5124.39 (4)P4—S21—K296.09 (7)
S1—Ta1—S5155.01 (4)Ta4—S21—K2112.47 (6)
S6—Ta1—S547.69 (4)K4—S21—K2149.38 (6)
S7—Ta1—S494.27 (4)P4—S22—Ta489.70 (6)
S2—Ta1—S4149.61 (4)P4—S22—K1ix87.37 (6)
S1—Ta1—S476.02 (4)Ta4—S22—K1ix175.40 (6)
S6—Ta1—S4126.22 (4)P4—S22—K1viii150.03 (8)
S5—Ta1—S479.95 (4)Ta4—S22—K1viii103.85 (4)
S7—Ta1—S3166.03 (4)K1ix—S22—K1viii77.19 (4)
S2—Ta1—S390.45 (4)P1—S23—K386.96 (7)
S1—Ta1—S387.92 (4)P1—S23—K2vii94.29 (8)
S6—Ta1—S382.69 (4)K3—S23—K2vii94.63 (6)
S5—Ta1—S379.43 (4)P1—S23—K3viii99.86 (7)
S4—Ta1—S375.43 (4)K3—S23—K3viii99.15 (6)
S9—Ta2—S590.88 (5)K2vii—S23—K3viii160.69 (6)
S9—Ta2—S11103.44 (5)P3—S24—K294.26 (8)
S5—Ta2—S11122.63 (5)P3—S24—K3x83.17 (8)
S9—Ta2—S1098.66 (5)K2—S24—K3x94.64 (7)
S5—Ta2—S10155.60 (4)S23—P1—S1115.22 (9)
S11—Ta2—S1077.00 (4)S23—P1—S8xi113.84 (9)
S9—Ta2—S695.13 (5)S1—P1—S8xi112.71 (8)
S5—Ta2—S648.02 (4)S23—P1—S2114.55 (8)
S11—Ta2—S675.23 (4)S1—P1—S296.61 (8)
S10—Ta2—S6151.18 (4)S8xi—P1—S2101.93 (8)
S9—Ta2—S896.94 (5)S12—P2—S11113.03 (9)
S5—Ta2—S880.55 (4)S12—P2—S10113.65 (9)
S11—Ta2—S8148.24 (5)S11—P2—S10101.22 (7)
S10—Ta2—S876.05 (4)S12—P2—S13105.81 (8)
S6—Ta2—S8127.21 (4)S11—P2—S13111.97 (9)
S9—Ta2—S7168.97 (4)S10—P2—S13111.35 (9)
S5—Ta2—S780.53 (4)S24—P3—S14118.31 (11)
S11—Ta2—S787.10 (4)S24—P3—S19x110.93 (10)
S10—Ta2—S786.75 (4)S14—P3—S19x110.31 (8)
S6—Ta2—S784.32 (4)S24—P3—S15114.96 (9)
S8—Ta2—S774.93 (4)S14—P3—S1597.11 (8)
S17—Ta3—S1494.84 (5)S19x—P3—S15103.61 (9)
S17—Ta3—S15103.83 (5)S22—P4—S3ix114.51 (9)
S14—Ta3—S1577.78 (5)S22—P4—S4ix114.45 (9)
S17—Ta3—S1694.51 (5)S3ix—P4—S4ix104.02 (7)
S14—Ta3—S16154.01 (5)S22—P4—S21100.41 (7)
S15—Ta3—S1676.45 (4)S3ix—P4—S21112.58 (8)
S17—Ta3—S1392.24 (5)S4ix—P4—S21111.19 (8)
S14—Ta3—S1375.19 (5)S19viii—K1—S197.69 (5)
S15—Ta3—S13149.54 (5)S19viii—K1—S22i154.80 (6)
S16—Ta3—S13128.56 (5)S1—K1—S22i101.98 (5)
S17—Ta3—S1890.65 (5)S19viii—K1—S9xi67.68 (4)
S14—Ta3—S18156.35 (4)S1—K1—S9xi64.28 (4)
S15—Ta3—S18123.13 (5)S22i—K1—S9xi135.68 (6)
S16—Ta3—S1847.41 (4)S19viii—K1—S10xi128.03 (6)
S13—Ta3—S1881.64 (5)S1—K1—S10xi83.20 (5)
S17—Ta3—S12166.01 (5)S22i—K1—S10xi70.41 (5)
S14—Ta3—S1290.62 (5)S9xi—K1—S10xi66.32 (4)
S15—Ta3—S1289.90 (5)S19viii—K1—S4121.40 (6)
S16—Ta3—S1286.02 (4)S1—K1—S455.34 (4)
S13—Ta3—S1276.70 (4)S22i—K1—S460.75 (4)
S18—Ta3—S1279.41 (5)S9xi—K1—S4119.52 (5)
S20—Ta4—S1896.47 (5)S10xi—K1—S4101.72 (5)
S20—Ta4—S2198.76 (5)S19viii—K1—S22viii55.55 (4)
S18—Ta4—S21123.24 (5)S1—K1—S22viii152.90 (6)
S20—Ta4—S19104.17 (5)S22i—K1—S22viii102.81 (4)
S18—Ta4—S1980.91 (5)S9xi—K1—S22viii103.84 (5)
S21—Ta4—S19144.46 (5)S10xi—K1—S22viii115.49 (5)
S20—Ta4—S1696.56 (5)S4—K1—S22viii131.53 (5)
S18—Ta4—S1648.13 (4)S19viii—K1—S12iii87.62 (5)
S21—Ta4—S1675.90 (4)S1—K1—S12iii103.90 (5)
S19—Ta4—S16126.86 (4)S22i—K1—S12iii72.53 (5)
S20—Ta4—S2295.54 (5)S9xi—K1—S12iii149.57 (6)
S18—Ta4—S22155.14 (4)S10xi—K1—S12iii142.93 (5)
S21—Ta4—S2276.02 (4)S4—K1—S12iii58.12 (4)
S19—Ta4—S2275.07 (4)S22viii—K1—S12iii73.60 (4)
S16—Ta4—S22150.77 (4)S24—K2—S21133.42 (6)
S20—Ta4—S17178.65 (5)S24—K2—S1794.50 (6)
S18—Ta4—S1783.48 (4)S21—K2—S1760.92 (4)
S21—Ta4—S1782.37 (4)S24—K2—S23x87.81 (6)
S19—Ta4—S1774.49 (4)S21—K2—S23x74.23 (5)
S16—Ta4—S1784.42 (4)S17—K2—S23x119.19 (6)
S22—Ta4—S1784.00 (4)S24—K2—S18xiii89.73 (6)
P1—S1—Ta192.48 (6)S21—K2—S18xiii135.50 (6)
P1—S1—K1124.47 (7)S17—K2—S18xiii114.45 (6)
Ta1—S1—K1114.49 (5)S23x—K2—S18xiii126.34 (6)
P1—S2—Ta192.82 (6)S24—K2—S1560.38 (5)
P1—S2—K384.00 (7)S21—K2—S1573.10 (5)
Ta1—S2—K396.27 (5)S17—K2—S1563.85 (4)
P4i—S3—Ta187.55 (6)S23x—K2—S1565.34 (4)
P4i—S3—K4i89.77 (6)S18xiii—K2—S15148.88 (6)
Ta1—S3—K4i113.13 (5)S24—K2—S4ix167.75 (7)
P4i—S3—K4ii129.54 (7)S21—K2—S4ix58.47 (4)
Ta1—S3—K4ii138.34 (5)S17—K2—S4ix90.03 (5)
K4i—S3—K4ii88.40 (5)S23x—K2—S4ix99.92 (5)
P4i—S4—Ta189.36 (6)S18xiii—K2—S4ix78.04 (5)
P4i—S4—K180.34 (6)S15—K2—S4ix131.55 (6)
Ta1—S4—K1103.97 (5)S23—K3—S9xiii126.45 (7)
P4i—S4—K2i87.59 (6)S23—K3—S13174.00 (7)
Ta1—S4—K2i127.85 (6)S9xiii—K3—S1359.50 (4)
K1—S4—K2i126.61 (5)S23—K3—S260.68 (4)
S6—S5—Ta267.35 (5)S9xiii—K3—S2170.04 (7)
S6—S5—Ta165.12 (5)S13—K3—S2113.32 (6)
Ta2—S5—Ta186.93 (4)S23—K3—S24vii82.81 (6)
S6—S5—K4i82.29 (6)S9xiii—K3—S24vii113.28 (6)
Ta2—S5—K4i137.98 (5)S13—K3—S24vii95.52 (6)
Ta1—S5—K4i106.49 (5)S2—K3—S24vii73.07 (5)
S5—S6—Ta167.18 (5)S23—K3—S7103.79 (5)
S5—S6—Ta264.63 (5)S9xiii—K3—S7107.14 (6)
Ta1—S6—Ta286.65 (4)S13—K3—S772.26 (5)
Ta1—S7—Ta286.94 (4)S2—K3—S763.09 (4)
Ta1—S7—K4iii162.42 (6)S24vii—K3—S7123.04 (6)
Ta2—S7—K4iii89.23 (4)S23—K3—S19110.86 (6)
Ta1—S7—K392.98 (5)S9xiii—K3—S1959.83 (4)
Ta2—S7—K3114.64 (5)S13—K3—S1972.29 (4)
K4iii—S7—K3104.20 (5)S2—K3—S19126.51 (7)
P1iv—S8—Ta2110.44 (7)S24vii—K3—S1953.58 (4)
P1iv—S8—K4iii134.67 (7)S7—K3—S19143.66 (6)
Ta2—S8—K4iii96.52 (5)S23—K3—S23viii80.85 (6)
Ta2—S9—K1iv101.38 (5)S9xiii—K3—S23viii65.65 (5)
Ta2—S9—K3v150.23 (6)S13—K3—S23viii102.27 (6)
K1iv—S9—K3v100.15 (5)S2—K3—S23viii111.72 (5)
P2—S10—Ta290.52 (6)S24vii—K3—S23viii157.21 (7)
P2—S10—K4iii115.57 (8)S7—K3—S23viii76.55 (5)
Ta2—S10—K4iii105.69 (5)S19—K3—S23viii118.91 (6)
P2—S10—K1iv102.91 (7)S10vi—K4—S21153.90 (7)
Ta2—S10—K1iv93.54 (5)S10vi—K4—S3ix141.47 (7)
K4iii—S10—K1iv136.21 (6)S21—K4—S3ix62.74 (4)
P2—S11—Ta290.96 (6)S10vi—K4—S3ii69.09 (5)
P2—S12—Ta387.65 (6)S21—K4—S3ii130.25 (6)
P2—S12—K1vi141.00 (8)S3ix—K4—S3ii91.60 (5)
Ta3—S12—K1vi107.88 (5)S10vi—K4—S20121.40 (6)
P2—S13—Ta389.75 (6)S21—K4—S2065.37 (5)
P2—S13—K3110.73 (7)S3ix—K4—S2076.45 (5)
Ta3—S13—K3131.02 (6)S3ii—K4—S2067.55 (5)
P3—S14—Ta393.04 (6)S10vi—K4—S8vi57.18 (4)
P3—S15—Ta391.47 (6)S21—K4—S8vi109.58 (6)
P3—S15—K281.09 (7)S3ix—K4—S8vi146.23 (6)
Ta3—S15—K292.20 (5)S3ii—K4—S8vi67.99 (5)
S18—S16—Ta367.79 (5)S20—K4—S8vi71.01 (5)
S18—S16—Ta464.56 (5)S10vi—K4—S7vi64.97 (4)
Ta3—S16—Ta485.23 (4)S21—K4—S7vi88.96 (5)
Ta3—S17—Ta488.19 (5)S3ix—K4—S7vi147.93 (6)
Ta3—S17—K299.71 (5)S3ii—K4—S7vi119.44 (6)
Ta4—S17—K2104.16 (5)S20—K4—S7vi106.56 (6)
S16—S18—Ta467.31 (5)S8vi—K4—S7vi54.67 (4)
S16—S18—Ta364.80 (5)S10vi—K4—S5ix122.34 (6)
Ta4—S18—Ta385.12 (4)S21—K4—S5ix56.13 (4)
S16—S18—K2v89.85 (7)S3ix—K4—S5ix56.36 (4)
Ta4—S18—K2v134.00 (6)S3ii—K4—S5ix142.30 (6)
Ta3—S18—K2v121.73 (6)S20—K4—S5ix116.14 (5)
P3vii—S19—Ta4110.95 (7)S8vi—K4—S5ix149.68 (6)
P3vii—S19—K1viii111.15 (8)S7vi—K4—S5ix96.20 (5)
Ta4—S19—K1viii118.29 (5)
Symmetry codes: (i) x, y, z1; (ii) x+1, y+1, z+1; (iii) x+1/2, y+1/2, z1/2; (iv) x+3/2, y1/2, z+1/2; (v) x1/2, y+1/2, z1/2; (vi) x1/2, y+1/2, z+1/2; (vii) x+3/2, y+1/2, z+3/2; (viii) x+2, y+1, z+1; (ix) x, y, z+1; (x) x+3/2, y1/2, z+3/2; (xi) x+3/2, y+1/2, z+1/2; (xii) x+2, y+1, z; (xiii) x+1/2, y+1/2, z+1/2; (xiv) x+1, y+1, z+2.
 

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