Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S205251921301782X/sn5121sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S205251921301782X/sn5121ApproxIsup2.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S205251921301782X/sn5121ApproxIIsup3.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S205251921301782X/sn5121Basicsup4.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S205251921301782X/sn5121Incommensup5.hkl | |
Portable Document Format (PDF) file https://doi.org/10.1107/S205251921301782X/sn5121sup6.pdf |
B-IncStrDB reference: 8082ERT5uS
For all compounds, data collection: COLLECT (Nonius, 1999). Cell refinement: DENZO-SMN (Nonius, 1999) for ApproxI, ApproxII; EVALCCD14 (Duisenberg et al., 2003) for Basic; EVAL15 (Schreurs et al., 2010) for Incommen. Data reduction: DENZO-SMN (Nonius, 1999) for ApproxI, ApproxII; EVAL14 (Duisenberg et al., 2003) for Basic; EVAL15 (Schreurs et al., 2010) for Incommen. Program(s) used to solve structure: SHELXS97 (Sheldrick, 2008) for ApproxI, ApproxII, Incommen; SHELXS97 (Sheldrick, 1990) for Basic. Program(s) used to refine structure: SHELXL97 (Sheldrick, 2008) for ApproxI, ApproxII; SHELXL97 (Sheldrick, 1997) for Basic; Jana2006 Version 21/08/2012 (Petricek et al., 2006) for Incommen. For all compounds, molecular graphics: Mercury (Macrae et al., 2008). Software used to prepare material for publication: SHELX97 and local procedures for ApproxI, ApproxII, Basic; Jana2006 Version 21/08/2012 (Petricek et al., 2006) for Incommen.
C6H4AsClS2 | Z = 34 |
Mr = 250.58 | F(000) = 4148 |
Triclinic, P1 | Dx = 2.045 Mg m−3 |
Hall symbol: -P 1 | Mo Kα radiation, λ = 0.71073 Å |
a = 12.3533 (2) Å | Cell parameters from 25156 reflections |
b = 22.3789 (3) Å | θ = 1.0–25.4° |
c = 26.6255 (5) Å | µ = 4.93 mm−1 |
α = 76.7415 (7)° | T = 90 K |
β = 80.0542 (8)° | Block, yellow |
γ = 76.8076 (7)° | 0.18 × 0.12 × 0.10 mm |
V = 6918.9 (2) Å3 |
Nonius KappaCCD diffractometer | 24396 independent reflections |
Radiation source: fine-focus sealed tube | 8774 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.078 |
Detector resolution: 18 pixels mm-1 | θmax = 25.0°, θmin = 1.1° |
ω scans at fixed χ = 55° | h = −14→14 |
Absorption correction: multi-scan SCALEPACK (Otwinowski & Minor, 2006) | k = −26→26 |
Tmin = 0.47, Tmax = 0.64 | l = −31→31 |
112671 measured reflections |
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)] = 0.042 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.107 | H-atom parameters constrained |
S = 1.06 | w = 1/[σ2(Fo2) + (0.020P)2] where P = (Fo2 + 2Fc2)/3 |
24396 reflections | (Δ/σ)max = 0.002 |
859 parameters | Δρmax = 1.74 e Å−3 |
3978 restraints | Δρmin = −1.57 e Å−3 |
C6H4AsClS2 | γ = 76.8076 (7)° |
Mr = 250.58 | V = 6918.9 (2) Å3 |
Triclinic, P1 | Z = 34 |
a = 12.3533 (2) Å | Mo Kα radiation |
b = 22.3789 (3) Å | µ = 4.93 mm−1 |
c = 26.6255 (5) Å | T = 90 K |
α = 76.7415 (7)° | 0.18 × 0.12 × 0.10 mm |
β = 80.0542 (8)° |
Nonius KappaCCD diffractometer | 24396 independent reflections |
Absorption correction: multi-scan SCALEPACK (Otwinowski & Minor, 2006) | 8774 reflections with I > 2σ(I) |
Tmin = 0.47, Tmax = 0.64 | Rint = 0.078 |
112671 measured reflections |
R[F2 > 2σ(F2)] = 0.042 | 3978 restraints |
wR(F2) = 0.107 | H-atom parameters constrained |
S = 1.06 | Δρmax = 1.74 e Å−3 |
24396 reflections | Δρmin = −1.57 e Å−3 |
859 parameters |
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 | ||
As1A | 0.12044 (16) | −0.07430 (8) | −0.02640 (6) | 0.0181 (4) | |
Cl1A | 0.1360 (4) | 0.02877 (16) | −0.04024 (14) | 0.0249 (10) | |
S1A | 0.2957 (3) | −0.11772 (15) | −0.04967 (11) | 0.01859 (12) | |
S2A | 0.1379 (3) | −0.10220 (14) | 0.05749 (11) | 0.01728 (12) | |
C1A | 0.3550 (6) | −0.1262 (5) | 0.0081 (3) | 0.0138 (4) | |
C2A | 0.4709 (6) | −0.1397 (4) | 0.0074 (3) | 0.0192 (4) | |
H2A | 0.5185 | −0.1412 | −0.0246 | 0.023* | |
C3A | 0.5169 (7) | −0.1509 (4) | 0.0534 (3) | 0.0211 (5) | |
H3A | 0.5960 | −0.1606 | 0.0530 | 0.025* | |
C4A | 0.4477 (7) | −0.1479 (4) | 0.0998 (3) | 0.0214 (5) | |
H4A | 0.4795 | −0.1563 | 0.1314 | 0.026* | |
C5A | 0.3336 (7) | −0.1330 (4) | 0.1007 (3) | 0.0177 (4) | |
H5A | 0.2870 | −0.1293 | 0.1326 | 0.021* | |
C6A | 0.2852 (5) | −0.1233 (4) | 0.0553 (3) | 0.0145 (4) | |
As1B | 0.15585 (16) | 0.09109 (8) | 0.06683 (6) | 0.0272 (4) | |
Cl1B | 0.1969 (4) | 0.18573 (16) | 0.02494 (13) | 0.0301 (10) | |
S1B | 0.3142 (2) | 0.02879 (11) | 0.04549 (9) | 0.0298 (2) | |
S2B | 0.1967 (2) | 0.08889 (11) | 0.14527 (9) | 0.0237 (2) | |
C1B | 0.3907 (6) | 0.0263 (4) | 0.0958 (3) | 0.0195 (6) | |
C2B | 0.5044 (6) | −0.0024 (4) | 0.0921 (3) | 0.0267 (8) | |
H2B | 0.5399 | −0.0191 | 0.0623 | 0.032* | |
C3B | 0.5639 (7) | −0.0060 (5) | 0.1323 (3) | 0.0255 (7) | |
H3B | 0.6410 | −0.0254 | 0.1302 | 0.031* | |
C4B | 0.5125 (7) | 0.0183 (4) | 0.1754 (3) | 0.0224 (7) | |
H4B | 0.5541 | 0.0140 | 0.2034 | 0.027* | |
C5B | 0.4019 (6) | 0.0488 (3) | 0.1789 (3) | 0.0208 (7) | |
H5B | 0.3682 | 0.0672 | 0.2080 | 0.025* | |
C6B | 0.3407 (5) | 0.0520 (4) | 0.1388 (3) | 0.0188 (6) | |
As1C | −0.06833 (15) | 0.26074 (7) | 0.07793 (5) | 0.0182 (4) | |
Cl1C | −0.0844 (4) | 0.16289 (17) | 0.12342 (14) | 0.0280 (10) | |
S1C | −0.2463 (3) | 0.30906 (14) | 0.08797 (10) | 0.0298 (2) | |
S2C | −0.0748 (3) | 0.25116 (15) | −0.00211 (10) | 0.0237 (2) | |
C1C | −0.2940 (6) | 0.2972 (5) | 0.0327 (3) | 0.0195 (6) | |
C2C | −0.4081 (7) | 0.3120 (5) | 0.0275 (3) | 0.0267 (8) | |
H2C | −0.4608 | 0.3259 | 0.0549 | 0.032* | |
C3C | −0.4456 (8) | 0.3067 (5) | −0.0169 (3) | 0.0255 (7) | |
H3C | −0.5235 | 0.3179 | −0.0199 | 0.031* | |
C4C | −0.3711 (8) | 0.2853 (5) | −0.0571 (3) | 0.0224 (7) | |
H4C | −0.3969 | 0.2824 | −0.0880 | 0.027* | |
C5C | −0.2583 (7) | 0.2681 (5) | −0.0514 (3) | 0.0208 (7) | |
H5C | −0.2063 | 0.2524 | −0.0783 | 0.025* | |
C6C | −0.2198 (6) | 0.2734 (5) | −0.0068 (3) | 0.0188 (6) | |
As1D | 0.22606 (15) | 0.26619 (7) | 0.11763 (6) | 0.0255 (4) | |
Cl1D | 0.2592 (4) | 0.35056 (17) | 0.05423 (12) | 0.0265 (10) | |
S1D | 0.3920 (2) | 0.20400 (11) | 0.11320 (8) | 0.02180 (17) | |
S2D | 0.2526 (3) | 0.29725 (13) | 0.18748 (9) | 0.01949 (15) | |
C1D | 0.4538 (6) | 0.2219 (4) | 0.1608 (3) | 0.0170 (5) | |
C2D | 0.5669 (6) | 0.1961 (4) | 0.1658 (3) | 0.0233 (6) | |
H2D | 0.6100 | 0.1706 | 0.1426 | 0.028* | |
C3D | 0.6152 (8) | 0.2079 (4) | 0.2042 (3) | 0.0248 (6) | |
H3D | 0.6924 | 0.1913 | 0.2070 | 0.030* | |
C4D | 0.5519 (8) | 0.2440 (5) | 0.2392 (4) | 0.0236 (6) | |
H4D | 0.5850 | 0.2501 | 0.2668 | 0.028* | |
C5D | 0.4419 (7) | 0.2708 (5) | 0.2340 (4) | 0.0213 (6) | |
H5D | 0.3994 | 0.2958 | 0.2578 | 0.026* | |
C6D | 0.3926 (6) | 0.2614 (4) | 0.1942 (3) | 0.0155 (5) | |
As1E | 0.02775 (15) | 0.44241 (7) | 0.09907 (5) | 0.0144 (4) | |
Cl1E | −0.0206 (4) | 0.36046 (16) | 0.16149 (12) | 0.0229 (9) | |
S1E | −0.1242 (3) | 0.51564 (15) | 0.10903 (12) | 0.02180 (17) | |
S2E | −0.0231 (3) | 0.42084 (14) | 0.03040 (10) | 0.01949 (15) | |
C1E | −0.2064 (6) | 0.5037 (5) | 0.0664 (3) | 0.0170 (5) | |
C2E | −0.3165 (7) | 0.5375 (5) | 0.0660 (4) | 0.0233 (6) | |
H2E | −0.3462 | 0.5648 | 0.0898 | 0.028* | |
C3E | −0.3820 (8) | 0.5315 (5) | 0.0314 (4) | 0.0248 (6) | |
H3E | −0.4564 | 0.5549 | 0.0309 | 0.030* | |
C4E | −0.3398 (8) | 0.4915 (4) | −0.0025 (4) | 0.0236 (6) | |
H4E | −0.3855 | 0.4875 | −0.0263 | 0.028* | |
C5E | −0.2316 (7) | 0.4571 (4) | −0.0024 (3) | 0.0213 (6) | |
H5E | −0.2034 | 0.4294 | −0.0260 | 0.026* | |
C6E | −0.1637 (6) | 0.4628 (4) | 0.0324 (3) | 0.0155 (5) | |
As1F | 0.30469 (15) | 0.45688 (7) | 0.14596 (6) | 0.0156 (4) | |
Cl1F | 0.3101 (4) | 0.56129 (15) | 0.12220 (13) | 0.0166 (9) | |
S1F | 0.4851 (3) | 0.41691 (15) | 0.12875 (10) | 0.01859 (12) | |
S2F | 0.3128 (3) | 0.44239 (14) | 0.23056 (11) | 0.01728 (12) | |
C1F | 0.5336 (6) | 0.4137 (5) | 0.1880 (3) | 0.0138 (4) | |
C2F | 0.6484 (7) | 0.4014 (5) | 0.1911 (3) | 0.0192 (4) | |
H2F | 0.7001 | 0.3979 | 0.1606 | 0.023* | |
C3F | 0.6879 (8) | 0.3945 (5) | 0.2377 (3) | 0.0211 (5) | |
H3F | 0.7663 | 0.3846 | 0.2396 | 0.025* | |
C4F | 0.6126 (7) | 0.4020 (5) | 0.2821 (3) | 0.0214 (5) | |
H4F | 0.6401 | 0.3969 | 0.3143 | 0.026* | |
C5F | 0.4994 (7) | 0.4165 (5) | 0.2802 (3) | 0.0177 (4) | |
H5F | 0.4487 | 0.4222 | 0.3106 | 0.021* | |
C6F | 0.4592 (5) | 0.4228 (5) | 0.2330 (3) | 0.0145 (4) | |
As1G | 0.06415 (15) | 0.60633 (7) | 0.19386 (6) | 0.0146 (4) | |
Cl1G | 0.0393 (4) | 0.50447 (15) | 0.20547 (13) | 0.0181 (10) | |
S1G | −0.1050 (3) | 0.65364 (15) | 0.22184 (11) | 0.01859 (12) | |
S2G | 0.0379 (3) | 0.63851 (16) | 0.11122 (11) | 0.01728 (12) | |
C1G | −0.1720 (6) | 0.6681 (5) | 0.1658 (3) | 0.0138 (4) | |
C2G | −0.2886 (6) | 0.6865 (5) | 0.1700 (3) | 0.0192 (4) | |
H2G | −0.3311 | 0.6888 | 0.2031 | 0.023* | |
C3G | −0.3417 (8) | 0.7014 (5) | 0.1261 (3) | 0.0211 (5) | |
H3G | −0.4209 | 0.7144 | 0.1287 | 0.025* | |
C4G | −0.2784 (8) | 0.6971 (5) | 0.0780 (3) | 0.0214 (5) | |
H4G | −0.3150 | 0.7081 | 0.0476 | 0.026* | |
C5G | −0.1636 (7) | 0.6771 (5) | 0.0737 (3) | 0.0177 (4) | |
H5G | −0.1221 | 0.6724 | 0.0408 | 0.021* | |
C6G | −0.1087 (6) | 0.6639 (5) | 0.1176 (3) | 0.0145 (4) | |
As1H | 0.34544 (15) | 0.62622 (7) | 0.22276 (5) | 0.0163 (4) | |
Cl1H | 0.3720 (4) | 0.72783 (15) | 0.20682 (13) | 0.0180 (9) | |
S1H | 0.5134 (3) | 0.57701 (13) | 0.19453 (10) | 0.01859 (12) | |
S2H | 0.3752 (3) | 0.59615 (14) | 0.30409 (10) | 0.01728 (12) | |
C1H | 0.5824 (6) | 0.5636 (5) | 0.2497 (2) | 0.0138 (4) | |
C2H | 0.6986 (6) | 0.5424 (5) | 0.2461 (3) | 0.0192 (4) | |
H2H | 0.7405 | 0.5378 | 0.2133 | 0.023* | |
C3H | 0.7526 (8) | 0.5282 (5) | 0.2895 (3) | 0.0211 (5) | |
H3H | 0.8314 | 0.5131 | 0.2869 | 0.025* | |
C4H | 0.6921 (8) | 0.5358 (5) | 0.3372 (3) | 0.0214 (5) | |
H4H | 0.7296 | 0.5269 | 0.3672 | 0.026* | |
C5H | 0.5772 (7) | 0.5565 (5) | 0.3415 (3) | 0.0177 (4) | |
H5H | 0.5359 | 0.5608 | 0.3744 | 0.021* | |
C6H | 0.5218 (5) | 0.5709 (5) | 0.2977 (3) | 0.0145 (4) | |
As1I | 0.10658 (15) | 0.78063 (8) | 0.26323 (6) | 0.0169 (4) | |
Cl1I | 0.1002 (4) | 0.67640 (15) | 0.29218 (13) | 0.0196 (9) | |
S1I | −0.0732 (3) | 0.82251 (14) | 0.27773 (10) | 0.01859 (12) | |
S2I | 0.0997 (3) | 0.78897 (15) | 0.17882 (11) | 0.01728 (12) | |
C1I | −0.1218 (6) | 0.8207 (5) | 0.2198 (3) | 0.0138 (4) | |
C2I | −0.2366 (7) | 0.8343 (6) | 0.2169 (3) | 0.0192 (4) | |
H2I | −0.2884 | 0.8413 | 0.2468 | 0.023* | |
C3I | −0.2740 (8) | 0.8375 (6) | 0.1709 (3) | 0.0211 (5) | |
H3I | −0.3523 | 0.8465 | 0.1690 | 0.025* | |
C4I | −0.1993 (7) | 0.8277 (5) | 0.1267 (3) | 0.0214 (5) | |
H4I | −0.2268 | 0.8318 | 0.0946 | 0.026* | |
C5I | −0.0856 (7) | 0.8122 (5) | 0.1293 (3) | 0.0177 (4) | |
H5I | −0.0346 | 0.8042 | 0.0994 | 0.021* | |
C6I | −0.0459 (6) | 0.8084 (5) | 0.1761 (3) | 0.0145 (4) | |
As1J | 0.38660 (15) | −0.20640 (7) | 0.30962 (5) | 0.0162 (4) | |
Cl1J | 0.4337 (4) | −0.12745 (16) | 0.24435 (12) | 0.0239 (9) | |
S1J | 0.5394 (3) | −0.27949 (15) | 0.30325 (12) | 0.02180 (17) | |
S2J | 0.4339 (3) | −0.17916 (14) | 0.37705 (9) | 0.01949 (15) | |
C1J | 0.6196 (6) | −0.2647 (4) | 0.3458 (3) | 0.0170 (5) | |
C2J | 0.7283 (7) | −0.2978 (5) | 0.3482 (4) | 0.0233 (6) | |
H2J | 0.7589 | −0.3272 | 0.3263 | 0.028* | |
C3J | 0.7924 (8) | −0.2884 (4) | 0.3818 (4) | 0.0248 (6) | |
H3J | 0.8675 | −0.3108 | 0.3826 | 0.030* | |
C4J | 0.7485 (7) | −0.2464 (4) | 0.4147 (4) | 0.0236 (6) | |
H4J | 0.7923 | −0.2413 | 0.4389 | 0.028* | |
C5J | 0.6405 (7) | −0.2119 (4) | 0.4121 (3) | 0.0213 (6) | |
H5J | 0.6113 | −0.1818 | 0.4336 | 0.026* | |
C6J | 0.5739 (6) | −0.2211 (4) | 0.3780 (3) | 0.0155 (5) | |
As1K | 0.19593 (15) | −0.03025 (7) | 0.28511 (5) | 0.0206 (4) | |
Cl1K | 0.1541 (4) | −0.10972 (17) | 0.35144 (12) | 0.0265 (10) | |
S1K | 0.0414 (3) | 0.04071 (13) | 0.28696 (10) | 0.02180 (17) | |
S2K | 0.1578 (3) | −0.06264 (14) | 0.21800 (9) | 0.01949 (15) | |
C1K | −0.0350 (6) | 0.0206 (4) | 0.2451 (3) | 0.0170 (5) | |
C2K | −0.1446 (6) | 0.0521 (4) | 0.2406 (3) | 0.0233 (6) | |
H2K | −0.1797 | 0.0814 | 0.2621 | 0.028* | |
C3K | −0.2025 (8) | 0.0411 (4) | 0.2050 (3) | 0.0248 (6) | |
H3K | −0.2772 | 0.0630 | 0.2016 | 0.030* | |
C4K | −0.1510 (7) | −0.0022 (5) | 0.1739 (4) | 0.0236 (6) | |
H4K | −0.1915 | −0.0107 | 0.1500 | 0.028* | |
C5K | −0.0411 (7) | −0.0331 (5) | 0.1776 (4) | 0.0213 (6) | |
H5K | −0.0062 | −0.0614 | 0.1552 | 0.026* | |
C6K | 0.0187 (6) | −0.0231 (4) | 0.2134 (3) | 0.0155 (5) | |
As1L | 0.48160 (15) | −0.02051 (7) | 0.32854 (5) | 0.0172 (4) | |
Cl1L | 0.4912 (4) | 0.08174 (16) | 0.29245 (14) | 0.0252 (10) | |
S1L | 0.6604 (3) | −0.06549 (15) | 0.31631 (11) | 0.0298 (2) | |
S2L | 0.4876 (3) | −0.02071 (16) | 0.41164 (11) | 0.0237 (2) | |
C1L | 0.7085 (6) | −0.0575 (5) | 0.3727 (3) | 0.0195 (6) | |
C2L | 0.8226 (7) | −0.0732 (6) | 0.3766 (3) | 0.0267 (8) | |
H2L | 0.8740 | −0.0853 | 0.3481 | 0.032* | |
C3L | 0.8614 (8) | −0.0713 (6) | 0.4211 (3) | 0.0255 (7) | |
H3L | 0.9398 | −0.0805 | 0.4229 | 0.031* | |
C4L | 0.7865 (8) | −0.0557 (5) | 0.4639 (3) | 0.0224 (7) | |
H4L | 0.8136 | −0.0550 | 0.4950 | 0.027* | |
C5L | 0.6723 (7) | −0.0415 (5) | 0.4609 (3) | 0.0208 (7) | |
H5L | 0.6209 | −0.0316 | 0.4902 | 0.025* | |
C6L | 0.6331 (6) | −0.0415 (5) | 0.4151 (3) | 0.0188 (6) | |
As1M | 0.24744 (16) | 0.14149 (8) | 0.35676 (6) | 0.0257 (4) | |
Cl1M | 0.2145 (4) | 0.04153 (15) | 0.38307 (13) | 0.0196 (9) | |
S1M | 0.0816 (2) | 0.19533 (12) | 0.38431 (10) | 0.0298 (2) | |
S2M | 0.2140 (2) | 0.16234 (12) | 0.27644 (9) | 0.0237 (2) | |
C1M | 0.0101 (6) | 0.2059 (4) | 0.3300 (2) | 0.0195 (6) | |
C2M | −0.1060 (6) | 0.2286 (5) | 0.3352 (3) | 0.0267 (8) | |
H2M | −0.1453 | 0.2360 | 0.3679 | 0.032* | |
C3M | −0.1623 (7) | 0.2400 (5) | 0.2930 (3) | 0.0255 (7) | |
H3M | −0.2411 | 0.2549 | 0.2963 | 0.031* | |
C4M | −0.1044 (7) | 0.2299 (5) | 0.2457 (3) | 0.0224 (7) | |
H4M | −0.1433 | 0.2400 | 0.2161 | 0.027* | |
C5M | 0.0093 (7) | 0.2053 (4) | 0.2405 (3) | 0.0208 (7) | |
H5M | 0.0473 | 0.1967 | 0.2080 | 0.025* | |
C6M | 0.0679 (5) | 0.1931 (5) | 0.2832 (3) | 0.0188 (6) | |
As1N | 0.52688 (16) | 0.16012 (8) | 0.39010 (6) | 0.0170 (4) | |
Cl1N | 0.5473 (4) | 0.26210 (15) | 0.37908 (13) | 0.0198 (10) | |
S1N | 0.6980 (3) | 0.11469 (15) | 0.36380 (12) | 0.01859 (12) | |
S2N | 0.5505 (3) | 0.12801 (16) | 0.47312 (11) | 0.01728 (12) | |
C1N | 0.7630 (6) | 0.1034 (5) | 0.4201 (3) | 0.0138 (4) | |
C2N | 0.8788 (6) | 0.0859 (4) | 0.4178 (3) | 0.0192 (4) | |
H2N | 0.9238 | 0.0832 | 0.3853 | 0.023* | |
C3N | 0.9282 (7) | 0.0724 (4) | 0.4626 (3) | 0.0211 (5) | |
H3N | 1.0075 | 0.0605 | 0.4609 | 0.025* | |
C4N | 0.8635 (7) | 0.0761 (4) | 0.5103 (3) | 0.0214 (5) | |
H4N | 0.8984 | 0.0667 | 0.5411 | 0.026* | |
C5N | 0.7485 (7) | 0.0935 (5) | 0.5130 (3) | 0.0177 (4) | |
H5N | 0.7041 | 0.0959 | 0.5456 | 0.021* | |
C6N | 0.6972 (5) | 0.1075 (5) | 0.4680 (3) | 0.0145 (4) | |
As1O | 0.28603 (16) | 0.30870 (8) | 0.44169 (6) | 0.0168 (4) | |
Cl1O | 0.2780 (4) | 0.20458 (16) | 0.46041 (14) | 0.0237 (10) | |
S1O | 0.1068 (3) | 0.34932 (15) | 0.46158 (11) | 0.01859 (12) | |
S2O | 0.2743 (3) | 0.33009 (13) | 0.35737 (11) | 0.01728 (12) | |
C1O | 0.0541 (6) | 0.3546 (5) | 0.4027 (3) | 0.0138 (4) | |
C2O | −0.0611 (6) | 0.3673 (5) | 0.4009 (3) | 0.0192 (4) | |
H2O | −0.1120 | 0.3694 | 0.4319 | 0.023* | |
C3O | −0.1011 (7) | 0.3767 (5) | 0.3534 (3) | 0.0211 (5) | |
H3O | −0.1796 | 0.3871 | 0.3518 | 0.025* | |
C4O | −0.0281 (7) | 0.3711 (4) | 0.3083 (3) | 0.0214 (5) | |
H4O | −0.0567 | 0.3767 | 0.2763 | 0.026* | |
C5O | 0.0860 (7) | 0.3575 (4) | 0.3097 (3) | 0.0177 (4) | |
H5O | 0.1363 | 0.3546 | 0.2786 | 0.021* | |
C6O | 0.1269 (5) | 0.3479 (4) | 0.3569 (3) | 0.0145 (4) | |
As1P | 0.56272 (15) | 0.32373 (7) | 0.48669 (6) | 0.0171 (4) | |
Cl1P | 0.6091 (4) | 0.41066 (16) | 0.43140 (12) | 0.0299 (10) | |
S1P | 0.7137 (3) | 0.25233 (12) | 0.47392 (10) | 0.02180 (17) | |
S2P | 0.6100 (3) | 0.33733 (13) | 0.55959 (10) | 0.01949 (15) | |
C1P | 0.7954 (6) | 0.2604 (4) | 0.5188 (3) | 0.0170 (5) | |
C2P | 0.9066 (6) | 0.2275 (5) | 0.5170 (3) | 0.0233 (6) | |
H2P | 0.9381 | 0.2037 | 0.4908 | 0.028* | |
C3P | 0.9696 (8) | 0.2303 (5) | 0.5543 (3) | 0.0248 (6) | |
H3P | 1.0449 | 0.2078 | 0.5539 | 0.030* | |
C4P | 0.9252 (7) | 0.2650 (4) | 0.5918 (3) | 0.0236 (6) | |
H4P | 0.9701 | 0.2658 | 0.6171 | 0.028* | |
C5P | 0.8158 (7) | 0.2992 (4) | 0.5937 (3) | 0.0213 (6) | |
H5P | 0.7865 | 0.3245 | 0.6189 | 0.026* | |
C6P | 0.7508 (6) | 0.2949 (4) | 0.5573 (3) | 0.0155 (5) | |
As1Q | 0.35065 (15) | 0.49843 (7) | 0.48112 (6) | 0.0245 (4) | |
Cl1Q | 0.3265 (4) | 0.40710 (17) | 0.53698 (13) | 0.0284 (11) | |
S1Q | 0.1751 (2) | 0.55200 (13) | 0.48894 (10) | 0.0298 (2) | |
S2Q | 0.3381 (3) | 0.47622 (13) | 0.40648 (10) | 0.0237 (2) | |
C1Q | 0.1243 (6) | 0.5350 (4) | 0.4368 (3) | 0.0195 (6) | |
C2Q | 0.0105 (7) | 0.5571 (4) | 0.4309 (3) | 0.0267 (8) | |
H2Q | −0.0384 | 0.5779 | 0.4559 | 0.032* | |
C3Q | −0.0301 (8) | 0.5483 (5) | 0.3884 (3) | 0.0255 (7) | |
H3Q | −0.1069 | 0.5639 | 0.3842 | 0.031* | |
C4Q | 0.0396 (8) | 0.5171 (5) | 0.3518 (4) | 0.0224 (7) | |
H4Q | 0.0106 | 0.5107 | 0.3231 | 0.027* | |
C5Q | 0.1513 (7) | 0.4956 (5) | 0.3576 (3) | 0.0208 (7) | |
H5Q | 0.1993 | 0.4739 | 0.3327 | 0.025* | |
C6Q | 0.1946 (6) | 0.5051 (5) | 0.3992 (3) | 0.0188 (6) |
U11 | U22 | U33 | U12 | U13 | U23 | |
As1A | 0.0166 (10) | 0.0182 (9) | 0.0218 (8) | −0.0022 (8) | −0.0083 (7) | −0.0053 (7) |
Cl1A | 0.021 (3) | 0.0201 (17) | 0.0314 (18) | −0.0019 (17) | −0.0025 (17) | −0.0043 (14) |
S1A | 0.0192 (3) | 0.0209 (3) | 0.0155 (3) | −0.0008 (2) | −0.0014 (2) | −0.0069 (2) |
S2A | 0.0139 (3) | 0.0207 (3) | 0.0162 (3) | −0.0023 (2) | −0.0005 (2) | −0.0039 (2) |
C1A | 0.0170 (8) | 0.0081 (10) | 0.0156 (9) | −0.0019 (8) | −0.0020 (7) | −0.0013 (8) |
C2A | 0.0162 (9) | 0.0183 (12) | 0.0215 (10) | −0.0036 (9) | 0.0026 (8) | −0.0042 (9) |
C3A | 0.0124 (10) | 0.0215 (13) | 0.0284 (11) | −0.0036 (10) | −0.0034 (7) | −0.0020 (10) |
C4A | 0.0216 (10) | 0.0218 (13) | 0.0211 (10) | −0.0048 (10) | −0.0092 (8) | 0.0004 (10) |
C5A | 0.0189 (9) | 0.0177 (12) | 0.0160 (9) | −0.0046 (9) | −0.0011 (8) | −0.0021 (9) |
C6A | 0.0143 (9) | 0.0114 (11) | 0.0180 (9) | −0.0029 (8) | −0.0024 (7) | −0.0031 (8) |
As1B | 0.0186 (10) | 0.0195 (9) | 0.0471 (8) | −0.0016 (7) | −0.0122 (7) | −0.0102 (6) |
Cl1B | 0.027 (2) | 0.0308 (17) | 0.0234 (16) | 0.0012 (16) | −0.0048 (15) | 0.0080 (13) |
S1B | 0.0237 (5) | 0.0299 (5) | 0.0417 (6) | 0.0043 (4) | −0.0109 (4) | −0.0237 (5) |
S2B | 0.0151 (4) | 0.0319 (5) | 0.0177 (4) | −0.0011 (4) | −0.0015 (3) | 0.0043 (3) |
C1B | 0.0192 (11) | 0.0121 (14) | 0.0299 (15) | −0.0026 (11) | −0.0058 (11) | −0.0079 (13) |
C2B | 0.0190 (13) | 0.0247 (18) | 0.0409 (19) | 0.0000 (13) | −0.0039 (13) | −0.0197 (16) |
C3B | 0.0157 (14) | 0.0212 (16) | 0.0417 (19) | −0.0023 (13) | −0.0074 (11) | −0.0088 (14) |
C4B | 0.0236 (14) | 0.0189 (17) | 0.0255 (15) | −0.0070 (13) | −0.0080 (12) | 0.0002 (12) |
C5B | 0.0234 (13) | 0.0161 (18) | 0.0185 (13) | −0.0035 (13) | −0.0021 (11) | 0.0046 (12) |
C6B | 0.0158 (12) | 0.0172 (15) | 0.0201 (13) | −0.0046 (11) | −0.0017 (9) | 0.0037 (11) |
As1C | 0.0186 (9) | 0.0168 (8) | 0.0210 (7) | −0.0021 (7) | −0.0057 (6) | −0.0066 (5) |
Cl1C | 0.030 (3) | 0.0302 (18) | 0.0207 (16) | −0.0060 (17) | −0.0070 (17) | 0.0050 (13) |
S1C | 0.0237 (5) | 0.0299 (5) | 0.0417 (6) | 0.0043 (4) | −0.0109 (4) | −0.0237 (5) |
S2C | 0.0151 (4) | 0.0319 (5) | 0.0177 (4) | −0.0011 (4) | −0.0015 (3) | 0.0043 (3) |
C1C | 0.0192 (11) | 0.0121 (14) | 0.0299 (15) | −0.0026 (11) | −0.0058 (11) | −0.0079 (13) |
C2C | 0.0190 (13) | 0.0247 (18) | 0.0409 (19) | 0.0000 (13) | −0.0039 (13) | −0.0197 (16) |
C3C | 0.0157 (14) | 0.0212 (16) | 0.0417 (19) | −0.0023 (13) | −0.0074 (11) | −0.0088 (14) |
C4C | 0.0236 (14) | 0.0189 (17) | 0.0255 (15) | −0.0070 (13) | −0.0080 (12) | 0.0002 (12) |
C5C | 0.0234 (13) | 0.0161 (18) | 0.0185 (13) | −0.0035 (13) | −0.0021 (11) | 0.0046 (12) |
C6C | 0.0158 (12) | 0.0172 (15) | 0.0201 (13) | −0.0046 (11) | −0.0017 (9) | 0.0037 (11) |
As1D | 0.0249 (10) | 0.0174 (8) | 0.0372 (7) | −0.0034 (7) | −0.0164 (6) | −0.0026 (6) |
Cl1D | 0.029 (3) | 0.0270 (18) | 0.0176 (15) | 0.0024 (17) | −0.0006 (16) | −0.0031 (13) |
S1D | 0.0236 (4) | 0.0202 (4) | 0.0240 (4) | 0.0028 (3) | −0.0087 (3) | −0.0121 (3) |
S2D | 0.0189 (3) | 0.0215 (4) | 0.0181 (4) | −0.0016 (3) | −0.0005 (3) | −0.0077 (3) |
C1D | 0.0207 (11) | 0.0159 (13) | 0.0145 (13) | −0.0046 (9) | −0.0035 (10) | −0.0012 (10) |
C2D | 0.0217 (13) | 0.0256 (16) | 0.0192 (14) | 0.0019 (11) | −0.0009 (10) | −0.0053 (12) |
C3D | 0.0178 (13) | 0.0289 (17) | 0.0238 (15) | −0.0038 (12) | −0.0036 (10) | 0.0022 (11) |
C4D | 0.0232 (13) | 0.0319 (18) | 0.0177 (14) | −0.0112 (12) | −0.0068 (11) | 0.0000 (11) |
C5D | 0.0269 (13) | 0.0243 (16) | 0.0149 (13) | −0.0071 (11) | −0.0025 (10) | −0.0061 (11) |
C6D | 0.0164 (11) | 0.0159 (13) | 0.0135 (12) | −0.0046 (9) | −0.0005 (9) | −0.0013 (9) |
As1E | 0.0153 (10) | 0.0150 (8) | 0.0138 (7) | −0.0028 (7) | −0.0026 (6) | −0.0040 (6) |
Cl1E | 0.026 (2) | 0.0206 (16) | 0.0180 (14) | −0.0020 (16) | −0.0032 (14) | 0.0027 (12) |
S1E | 0.0236 (4) | 0.0202 (4) | 0.0240 (4) | 0.0028 (3) | −0.0087 (3) | −0.0121 (3) |
S2E | 0.0189 (3) | 0.0215 (4) | 0.0181 (4) | −0.0016 (3) | −0.0005 (3) | −0.0077 (3) |
C1E | 0.0207 (11) | 0.0159 (13) | 0.0145 (13) | −0.0046 (9) | −0.0035 (10) | −0.0012 (10) |
C2E | 0.0217 (13) | 0.0256 (16) | 0.0192 (14) | 0.0019 (11) | −0.0009 (10) | −0.0053 (12) |
C3E | 0.0178 (13) | 0.0289 (17) | 0.0238 (15) | −0.0038 (12) | −0.0036 (10) | 0.0022 (11) |
C4E | 0.0232 (13) | 0.0319 (18) | 0.0177 (14) | −0.0112 (12) | −0.0068 (11) | 0.0000 (11) |
C5E | 0.0269 (13) | 0.0243 (16) | 0.0149 (13) | −0.0071 (11) | −0.0025 (10) | −0.0061 (11) |
C6E | 0.0164 (11) | 0.0159 (13) | 0.0135 (12) | −0.0046 (9) | −0.0005 (9) | −0.0013 (9) |
As1F | 0.0147 (10) | 0.0149 (9) | 0.0177 (7) | −0.0005 (8) | −0.0045 (7) | −0.0049 (6) |
Cl1F | 0.019 (3) | 0.0157 (16) | 0.0158 (16) | 0.0006 (16) | −0.0055 (16) | −0.0050 (13) |
S1F | 0.0192 (3) | 0.0209 (3) | 0.0155 (3) | −0.0008 (2) | −0.0014 (2) | −0.0069 (2) |
S2F | 0.0139 (3) | 0.0207 (3) | 0.0162 (3) | −0.0023 (2) | −0.0005 (2) | −0.0039 (2) |
C1F | 0.0170 (8) | 0.0081 (10) | 0.0156 (9) | −0.0019 (8) | −0.0020 (7) | −0.0013 (8) |
C2F | 0.0162 (9) | 0.0183 (12) | 0.0215 (10) | −0.0036 (9) | 0.0026 (8) | −0.0042 (9) |
C3F | 0.0124 (10) | 0.0215 (13) | 0.0284 (11) | −0.0036 (10) | −0.0034 (7) | −0.0020 (10) |
C4F | 0.0216 (10) | 0.0218 (13) | 0.0211 (10) | −0.0048 (10) | −0.0092 (8) | 0.0004 (10) |
C5F | 0.0189 (9) | 0.0177 (12) | 0.0160 (9) | −0.0046 (9) | −0.0011 (8) | −0.0021 (9) |
C6F | 0.0143 (9) | 0.0114 (11) | 0.0180 (9) | −0.0029 (8) | −0.0024 (7) | −0.0031 (8) |
As1G | 0.0143 (10) | 0.0169 (9) | 0.0153 (7) | −0.0039 (7) | −0.0027 (7) | −0.0070 (6) |
Cl1G | 0.022 (3) | 0.0170 (17) | 0.0158 (17) | −0.0039 (17) | −0.0033 (17) | −0.0024 (13) |
S1G | 0.0192 (3) | 0.0209 (3) | 0.0155 (3) | −0.0008 (2) | −0.0014 (2) | −0.0069 (2) |
S2G | 0.0139 (3) | 0.0207 (3) | 0.0162 (3) | −0.0023 (2) | −0.0005 (2) | −0.0039 (2) |
C1G | 0.0170 (8) | 0.0081 (10) | 0.0156 (9) | −0.0019 (8) | −0.0020 (7) | −0.0013 (8) |
C2G | 0.0162 (9) | 0.0183 (12) | 0.0215 (10) | −0.0036 (9) | 0.0026 (8) | −0.0042 (9) |
C3G | 0.0124 (10) | 0.0215 (13) | 0.0284 (11) | −0.0036 (10) | −0.0034 (7) | −0.0020 (10) |
C4G | 0.0216 (10) | 0.0218 (13) | 0.0211 (10) | −0.0048 (10) | −0.0092 (8) | 0.0004 (10) |
C5G | 0.0189 (9) | 0.0177 (12) | 0.0160 (9) | −0.0046 (9) | −0.0011 (8) | −0.0021 (9) |
C6G | 0.0143 (9) | 0.0114 (11) | 0.0180 (9) | −0.0029 (8) | −0.0024 (7) | −0.0031 (8) |
As1H | 0.0143 (9) | 0.0193 (9) | 0.0172 (6) | −0.0034 (7) | −0.0026 (6) | −0.0070 (6) |
Cl1H | 0.020 (3) | 0.0165 (16) | 0.0169 (17) | −0.0010 (17) | −0.0038 (17) | −0.0038 (13) |
S1H | 0.0192 (3) | 0.0209 (3) | 0.0155 (3) | −0.0008 (2) | −0.0014 (2) | −0.0069 (2) |
S2H | 0.0139 (3) | 0.0207 (3) | 0.0162 (3) | −0.0023 (2) | −0.0005 (2) | −0.0039 (2) |
C1H | 0.0170 (8) | 0.0081 (10) | 0.0156 (9) | −0.0019 (8) | −0.0020 (7) | −0.0013 (8) |
C2H | 0.0162 (9) | 0.0183 (12) | 0.0215 (10) | −0.0036 (9) | 0.0026 (8) | −0.0042 (9) |
C3H | 0.0124 (10) | 0.0215 (13) | 0.0284 (11) | −0.0036 (10) | −0.0034 (7) | −0.0020 (10) |
C4H | 0.0216 (10) | 0.0218 (13) | 0.0211 (10) | −0.0048 (10) | −0.0092 (8) | 0.0004 (10) |
C5H | 0.0189 (9) | 0.0177 (12) | 0.0160 (9) | −0.0046 (9) | −0.0011 (8) | −0.0021 (9) |
C6H | 0.0143 (9) | 0.0114 (11) | 0.0180 (9) | −0.0029 (8) | −0.0024 (7) | −0.0031 (8) |
As1I | 0.0153 (10) | 0.0190 (9) | 0.0185 (7) | −0.0014 (8) | −0.0054 (7) | −0.0074 (6) |
Cl1I | 0.023 (3) | 0.0198 (17) | 0.0158 (16) | −0.0028 (16) | −0.0058 (17) | −0.0025 (13) |
S1I | 0.0192 (3) | 0.0209 (3) | 0.0155 (3) | −0.0008 (2) | −0.0014 (2) | −0.0069 (2) |
S2I | 0.0139 (3) | 0.0207 (3) | 0.0162 (3) | −0.0023 (2) | −0.0005 (2) | −0.0039 (2) |
C1I | 0.0170 (8) | 0.0081 (10) | 0.0156 (9) | −0.0019 (8) | −0.0020 (7) | −0.0013 (8) |
C2I | 0.0162 (9) | 0.0183 (12) | 0.0215 (10) | −0.0036 (9) | 0.0026 (8) | −0.0042 (9) |
C3I | 0.0124 (10) | 0.0215 (13) | 0.0284 (11) | −0.0036 (10) | −0.0034 (7) | −0.0020 (10) |
C4I | 0.0216 (10) | 0.0218 (13) | 0.0211 (10) | −0.0048 (10) | −0.0092 (8) | 0.0004 (10) |
C5I | 0.0189 (9) | 0.0177 (12) | 0.0160 (9) | −0.0046 (9) | −0.0011 (8) | −0.0021 (9) |
C6I | 0.0143 (9) | 0.0114 (11) | 0.0180 (9) | −0.0029 (8) | −0.0024 (7) | −0.0031 (8) |
As1J | 0.0128 (9) | 0.0198 (8) | 0.0180 (7) | −0.0031 (7) | −0.0020 (6) | −0.0082 (6) |
Cl1J | 0.027 (3) | 0.0175 (17) | 0.0234 (15) | 0.0000 (16) | −0.0002 (15) | −0.0041 (12) |
S1J | 0.0236 (4) | 0.0202 (4) | 0.0240 (4) | 0.0028 (3) | −0.0087 (3) | −0.0121 (3) |
S2J | 0.0189 (3) | 0.0215 (4) | 0.0181 (4) | −0.0016 (3) | −0.0005 (3) | −0.0077 (3) |
C1J | 0.0207 (11) | 0.0159 (13) | 0.0145 (13) | −0.0046 (9) | −0.0035 (10) | −0.0012 (10) |
C2J | 0.0217 (13) | 0.0256 (16) | 0.0192 (14) | 0.0019 (11) | −0.0009 (10) | −0.0053 (12) |
C3J | 0.0178 (13) | 0.0289 (17) | 0.0238 (15) | −0.0038 (12) | −0.0036 (10) | 0.0022 (11) |
C4J | 0.0232 (13) | 0.0319 (18) | 0.0177 (14) | −0.0112 (12) | −0.0068 (11) | 0.0000 (11) |
C5J | 0.0269 (13) | 0.0243 (16) | 0.0149 (13) | −0.0071 (11) | −0.0025 (10) | −0.0061 (11) |
C6J | 0.0164 (11) | 0.0159 (13) | 0.0135 (12) | −0.0046 (9) | −0.0005 (9) | −0.0013 (9) |
As1K | 0.0178 (9) | 0.0192 (8) | 0.0274 (7) | −0.0028 (7) | −0.0061 (6) | −0.0083 (6) |
Cl1K | 0.024 (3) | 0.0245 (18) | 0.0262 (16) | 0.0011 (17) | 0.0016 (16) | −0.0041 (13) |
S1K | 0.0236 (4) | 0.0202 (4) | 0.0240 (4) | 0.0028 (3) | −0.0087 (3) | −0.0121 (3) |
S2K | 0.0189 (3) | 0.0215 (4) | 0.0181 (4) | −0.0016 (3) | −0.0005 (3) | −0.0077 (3) |
C1K | 0.0207 (11) | 0.0159 (13) | 0.0145 (13) | −0.0046 (9) | −0.0035 (10) | −0.0012 (10) |
C2K | 0.0217 (13) | 0.0256 (16) | 0.0192 (14) | 0.0019 (11) | −0.0009 (10) | −0.0053 (12) |
C3K | 0.0178 (13) | 0.0289 (17) | 0.0238 (15) | −0.0038 (12) | −0.0036 (10) | 0.0022 (11) |
C4K | 0.0232 (13) | 0.0319 (18) | 0.0177 (14) | −0.0112 (12) | −0.0068 (11) | 0.0000 (11) |
C5K | 0.0269 (13) | 0.0243 (16) | 0.0149 (13) | −0.0071 (11) | −0.0025 (10) | −0.0061 (11) |
C6K | 0.0164 (11) | 0.0159 (13) | 0.0135 (12) | −0.0046 (9) | −0.0005 (9) | −0.0013 (9) |
As1L | 0.0159 (10) | 0.0234 (9) | 0.0146 (7) | −0.0045 (8) | −0.0019 (6) | −0.0079 (6) |
Cl1L | 0.024 (3) | 0.0295 (17) | 0.0205 (16) | −0.0080 (16) | −0.0054 (16) | 0.0030 (13) |
S1L | 0.0237 (5) | 0.0299 (5) | 0.0417 (6) | 0.0043 (4) | −0.0109 (4) | −0.0237 (5) |
S2L | 0.0151 (4) | 0.0319 (5) | 0.0177 (4) | −0.0011 (4) | −0.0015 (3) | 0.0043 (3) |
C1L | 0.0192 (11) | 0.0121 (14) | 0.0299 (15) | −0.0026 (11) | −0.0058 (11) | −0.0079 (13) |
C2L | 0.0190 (13) | 0.0247 (18) | 0.0409 (19) | 0.0000 (13) | −0.0039 (13) | −0.0197 (16) |
C3L | 0.0157 (14) | 0.0212 (16) | 0.0417 (19) | −0.0023 (13) | −0.0074 (11) | −0.0088 (14) |
C4L | 0.0236 (14) | 0.0189 (17) | 0.0255 (15) | −0.0070 (13) | −0.0080 (12) | 0.0002 (12) |
C5L | 0.0234 (13) | 0.0161 (18) | 0.0185 (13) | −0.0035 (13) | −0.0021 (11) | 0.0046 (12) |
C6L | 0.0158 (12) | 0.0172 (15) | 0.0201 (13) | −0.0046 (11) | −0.0017 (9) | 0.0037 (11) |
As1M | 0.0174 (9) | 0.0178 (8) | 0.0460 (8) | −0.0027 (7) | −0.0127 (7) | −0.0090 (6) |
Cl1M | 0.020 (2) | 0.0160 (15) | 0.0195 (16) | −0.0010 (15) | −0.0006 (15) | 0.0001 (12) |
S1M | 0.0237 (5) | 0.0299 (5) | 0.0417 (6) | 0.0043 (4) | −0.0109 (4) | −0.0237 (5) |
S2M | 0.0151 (4) | 0.0319 (5) | 0.0177 (4) | −0.0011 (4) | −0.0015 (3) | 0.0043 (3) |
C1M | 0.0192 (11) | 0.0121 (14) | 0.0299 (15) | −0.0026 (11) | −0.0058 (11) | −0.0079 (13) |
C2M | 0.0190 (13) | 0.0247 (18) | 0.0409 (19) | 0.0000 (13) | −0.0039 (13) | −0.0197 (16) |
C3M | 0.0157 (14) | 0.0212 (16) | 0.0417 (19) | −0.0023 (13) | −0.0074 (11) | −0.0088 (14) |
C4M | 0.0236 (14) | 0.0189 (17) | 0.0255 (15) | −0.0070 (13) | −0.0080 (12) | 0.0002 (12) |
C5M | 0.0234 (13) | 0.0161 (18) | 0.0185 (13) | −0.0035 (13) | −0.0021 (11) | 0.0046 (12) |
C6M | 0.0158 (12) | 0.0172 (15) | 0.0201 (13) | −0.0046 (11) | −0.0017 (9) | 0.0037 (11) |
As1N | 0.0150 (10) | 0.0189 (9) | 0.0188 (7) | −0.0032 (8) | −0.0048 (7) | −0.0056 (6) |
Cl1N | 0.021 (3) | 0.0165 (16) | 0.0203 (16) | −0.0002 (17) | −0.0030 (16) | −0.0029 (13) |
S1N | 0.0192 (3) | 0.0209 (3) | 0.0155 (3) | −0.0008 (2) | −0.0014 (2) | −0.0069 (2) |
S2N | 0.0139 (3) | 0.0207 (3) | 0.0162 (3) | −0.0023 (2) | −0.0005 (2) | −0.0039 (2) |
C1N | 0.0170 (8) | 0.0081 (10) | 0.0156 (9) | −0.0019 (8) | −0.0020 (7) | −0.0013 (8) |
C2N | 0.0162 (9) | 0.0183 (12) | 0.0215 (10) | −0.0036 (9) | 0.0026 (8) | −0.0042 (9) |
C3N | 0.0124 (10) | 0.0215 (13) | 0.0284 (11) | −0.0036 (10) | −0.0034 (7) | −0.0020 (10) |
C4N | 0.0216 (10) | 0.0218 (13) | 0.0211 (10) | −0.0048 (10) | −0.0092 (8) | 0.0004 (10) |
C5N | 0.0189 (9) | 0.0177 (12) | 0.0160 (9) | −0.0046 (9) | −0.0011 (8) | −0.0021 (9) |
C6N | 0.0143 (9) | 0.0114 (11) | 0.0180 (9) | −0.0029 (8) | −0.0024 (7) | −0.0031 (8) |
As1O | 0.0176 (11) | 0.0191 (9) | 0.0155 (7) | −0.0020 (8) | −0.0045 (7) | −0.0071 (7) |
Cl1O | 0.021 (3) | 0.0187 (17) | 0.0318 (18) | −0.0001 (17) | −0.0057 (17) | −0.0075 (14) |
S1O | 0.0192 (3) | 0.0209 (3) | 0.0155 (3) | −0.0008 (2) | −0.0014 (2) | −0.0069 (2) |
S2O | 0.0139 (3) | 0.0207 (3) | 0.0162 (3) | −0.0023 (2) | −0.0005 (2) | −0.0039 (2) |
C1O | 0.0170 (8) | 0.0081 (10) | 0.0156 (9) | −0.0019 (8) | −0.0020 (7) | −0.0013 (8) |
C2O | 0.0162 (9) | 0.0183 (12) | 0.0215 (10) | −0.0036 (9) | 0.0026 (8) | −0.0042 (9) |
C3O | 0.0124 (10) | 0.0215 (13) | 0.0284 (11) | −0.0036 (10) | −0.0034 (7) | −0.0020 (10) |
C4O | 0.0216 (10) | 0.0218 (13) | 0.0211 (10) | −0.0048 (10) | −0.0092 (8) | 0.0004 (10) |
C5O | 0.0189 (9) | 0.0177 (12) | 0.0160 (9) | −0.0046 (9) | −0.0011 (8) | −0.0021 (9) |
C6O | 0.0143 (9) | 0.0114 (11) | 0.0180 (9) | −0.0029 (8) | −0.0024 (7) | −0.0031 (8) |
As1P | 0.0130 (9) | 0.0197 (9) | 0.0216 (7) | −0.0025 (7) | −0.0047 (6) | −0.0088 (6) |
Cl1P | 0.025 (2) | 0.0335 (18) | 0.0199 (15) | 0.0011 (16) | 0.0010 (15) | 0.0068 (13) |
S1P | 0.0236 (4) | 0.0202 (4) | 0.0240 (4) | 0.0028 (3) | −0.0087 (3) | −0.0121 (3) |
S2P | 0.0189 (3) | 0.0215 (4) | 0.0181 (4) | −0.0016 (3) | −0.0005 (3) | −0.0077 (3) |
C1P | 0.0207 (11) | 0.0159 (13) | 0.0145 (13) | −0.0046 (9) | −0.0035 (10) | −0.0012 (10) |
C2P | 0.0217 (13) | 0.0256 (16) | 0.0192 (14) | 0.0019 (11) | −0.0009 (10) | −0.0053 (12) |
C3P | 0.0178 (13) | 0.0289 (17) | 0.0238 (15) | −0.0038 (12) | −0.0036 (10) | 0.0022 (11) |
C4P | 0.0232 (13) | 0.0319 (18) | 0.0177 (14) | −0.0112 (12) | −0.0068 (11) | 0.0000 (11) |
C5P | 0.0269 (13) | 0.0243 (16) | 0.0149 (13) | −0.0071 (11) | −0.0025 (10) | −0.0061 (11) |
C6P | 0.0164 (11) | 0.0159 (13) | 0.0135 (12) | −0.0046 (9) | −0.0005 (9) | −0.0013 (9) |
As1Q | 0.0222 (9) | 0.0172 (8) | 0.0371 (7) | −0.0031 (7) | −0.0138 (6) | −0.0048 (6) |
Cl1Q | 0.027 (3) | 0.0340 (19) | 0.0139 (15) | 0.0054 (17) | 0.0011 (16) | 0.0018 (13) |
S1Q | 0.0237 (5) | 0.0299 (5) | 0.0417 (6) | 0.0043 (4) | −0.0109 (4) | −0.0237 (5) |
S2Q | 0.0151 (4) | 0.0319 (5) | 0.0177 (4) | −0.0011 (4) | −0.0015 (3) | 0.0043 (3) |
C1Q | 0.0192 (11) | 0.0121 (14) | 0.0299 (15) | −0.0026 (11) | −0.0058 (11) | −0.0079 (13) |
C2Q | 0.0190 (13) | 0.0247 (18) | 0.0409 (19) | 0.0000 (13) | −0.0039 (13) | −0.0197 (16) |
C3Q | 0.0157 (14) | 0.0212 (16) | 0.0417 (19) | −0.0023 (13) | −0.0074 (11) | −0.0088 (14) |
C4Q | 0.0236 (14) | 0.0189 (17) | 0.0255 (15) | −0.0070 (13) | −0.0080 (12) | 0.0002 (12) |
C5Q | 0.0234 (13) | 0.0161 (18) | 0.0185 (13) | −0.0035 (13) | −0.0021 (11) | 0.0046 (12) |
C6Q | 0.0158 (12) | 0.0172 (15) | 0.0201 (13) | −0.0046 (11) | −0.0017 (9) | 0.0037 (11) |
As1A—S1A | 2.207 (4) | C2I—H2I | 0.9500 |
As1A—S2A | 2.212 (3) | C3I—C4I | 1.392 (7) |
As1A—Cl1A | 2.298 (3) | C3I—H3I | 0.9500 |
S1A—C1A | 1.769 (6) | C4I—C5I | 1.379 (7) |
S2A—C6A | 1.767 (6) | C4I—H4I | 0.9500 |
C1A—C2A | 1.392 (7) | C5I—C6I | 1.395 (7) |
C1A—C6A | 1.402 (7) | C5I—H5I | 0.9500 |
C2A—C3A | 1.386 (7) | As1J—S1J | 2.208 (4) |
C2A—H2A | 0.9500 | As1J—S2J | 2.228 (3) |
C3A—C4A | 1.382 (7) | As1J—Cl1J | 2.279 (3) |
C3A—H3A | 0.9500 | S1J—C1J | 1.756 (6) |
C4A—C5A | 1.371 (7) | S2J—C6J | 1.771 (6) |
C4A—H4A | 0.9500 | C1J—C2J | 1.382 (7) |
C5A—C6A | 1.391 (7) | C1J—C6J | 1.402 (7) |
C5A—H5A | 0.9500 | C2J—C3J | 1.372 (7) |
As1B—S1B | 2.197 (3) | C2J—H2J | 0.9500 |
As1B—S2B | 2.219 (3) | C3J—C4J | 1.387 (7) |
As1B—Cl1B | 2.280 (3) | C3J—H3J | 0.9500 |
S1B—C1B | 1.752 (6) | C4J—C5J | 1.385 (8) |
S2B—C6B | 1.778 (6) | C4J—H4J | 0.9500 |
C1B—C6B | 1.386 (7) | C5J—C6J | 1.403 (7) |
C1B—C2B | 1.402 (7) | C5J—H5J | 0.9500 |
C2B—C3B | 1.377 (7) | As1K—S1K | 2.188 (3) |
C2B—H2B | 0.9500 | As1K—S2K | 2.232 (3) |
C3B—C4B | 1.378 (7) | As1K—Cl1K | 2.283 (3) |
C3B—H3B | 0.9500 | S1K—C1K | 1.767 (6) |
C4B—C5B | 1.379 (7) | S2K—C6K | 1.754 (6) |
C4B—H4B | 0.9500 | C1K—C2K | 1.388 (7) |
C5B—C6B | 1.391 (7) | C1K—C6K | 1.414 (7) |
C5B—H5B | 0.9500 | C2K—C3K | 1.376 (7) |
As1C—S2C | 2.207 (3) | C2K—H2K | 0.9500 |
As1C—S1C | 2.218 (4) | C3K—C4K | 1.390 (7) |
As1C—Cl1C | 2.280 (3) | C3K—H3K | 0.9500 |
S1C—C1C | 1.771 (6) | C4K—C5K | 1.384 (8) |
S2C—C6C | 1.766 (6) | C4K—H4K | 0.9500 |
C1C—C6C | 1.389 (7) | C5K—C6K | 1.386 (7) |
C1C—C2C | 1.396 (7) | C5K—H5K | 0.9500 |
C2C—C3C | 1.379 (7) | As1L—S1L | 2.210 (4) |
C2C—H2C | 0.9500 | As1L—S2L | 2.225 (3) |
C3C—C4C | 1.385 (8) | As1L—Cl1L | 2.291 (3) |
C3C—H3C | 0.9500 | S1L—C1L | 1.765 (6) |
C4C—C5C | 1.385 (8) | S2L—C6L | 1.764 (6) |
C4C—H4C | 0.9500 | C1L—C2L | 1.389 (7) |
C5C—C6C | 1.390 (7) | C1L—C6L | 1.393 (7) |
C5C—H5C | 0.9500 | C2L—C3L | 1.365 (7) |
As1D—S1D | 2.200 (3) | C2L—H2L | 0.9500 |
As1D—S2D | 2.226 (3) | C3L—C4L | 1.396 (7) |
As1D—Cl1D | 2.288 (3) | C3L—H3L | 0.9500 |
S1D—C1D | 1.749 (6) | C4L—C5L | 1.385 (8) |
S2D—C6D | 1.753 (6) | C4L—H4L | 0.9500 |
C1D—C2D | 1.401 (7) | C5L—C6L | 1.389 (7) |
C1D—C6D | 1.403 (7) | C5L—H5L | 0.9500 |
C2D—C3D | 1.370 (7) | As1M—S2M | 2.173 (3) |
C2D—H2D | 0.9500 | As1M—S1M | 2.224 (3) |
C3D—C4D | 1.392 (8) | As1M—Cl1M | 2.293 (3) |
C3D—H3D | 0.9500 | S1M—C1M | 1.764 (6) |
C4D—C5D | 1.371 (8) | S2M—C6M | 1.772 (6) |
C4D—H4D | 0.9500 | C1M—C6M | 1.383 (7) |
C5D—C6D | 1.387 (7) | C1M—C2M | 1.402 (7) |
C5D—H5D | 0.9500 | C2M—C3M | 1.367 (7) |
As1E—S1E | 2.215 (4) | C2M—H2M | 0.9500 |
As1E—S2E | 2.216 (3) | C3M—C4M | 1.377 (7) |
As1E—Cl1E | 2.289 (3) | C3M—H3M | 0.9500 |
S1E—C1E | 1.747 (6) | C4M—C5M | 1.382 (7) |
S2E—C6E | 1.774 (6) | C4M—H4M | 0.9500 |
C1E—C6E | 1.389 (7) | C5M—C6M | 1.393 (7) |
C1E—C2E | 1.397 (7) | C5M—H5M | 0.9500 |
C2E—C3E | 1.375 (8) | As1N—S1N | 2.197 (4) |
C2E—H2E | 0.9500 | As1N—S2N | 2.211 (3) |
C3E—C4E | 1.370 (8) | As1N—Cl1N | 2.300 (3) |
C3E—H3E | 0.9500 | S1N—C1N | 1.763 (6) |
C4E—C5E | 1.382 (8) | S2N—C6N | 1.754 (6) |
C4E—H4E | 0.9500 | C1N—C2N | 1.389 (7) |
C5E—C6E | 1.397 (7) | C1N—C6N | 1.398 (7) |
C5E—H5E | 0.9500 | C2N—C3N | 1.375 (7) |
As1F—S1F | 2.214 (4) | C2N—H2N | 0.9500 |
As1F—S2F | 2.217 (3) | C3N—C4N | 1.389 (7) |
As1F—Cl1F | 2.290 (3) | C3N—H3N | 0.9500 |
S1F—C1F | 1.763 (6) | C4N—C5N | 1.378 (7) |
S2F—C6F | 1.770 (6) | C4N—H4N | 0.9500 |
C1F—C2F | 1.395 (7) | C5N—C6N | 1.390 (7) |
C1F—C6F | 1.402 (7) | C5N—H5N | 0.9500 |
C2F—C3F | 1.375 (7) | As1O—S2O | 2.209 (3) |
C2F—H2F | 0.9500 | As1O—S1O | 2.214 (4) |
C3F—C4F | 1.389 (7) | As1O—Cl1O | 2.290 (3) |
C3F—H3F | 0.9500 | S1O—C1O | 1.768 (6) |
C4F—C5F | 1.369 (7) | S2O—C6O | 1.774 (6) |
C4F—H4F | 0.9500 | C1O—C2O | 1.393 (7) |
C5F—C6F | 1.395 (7) | C1O—C6O | 1.401 (7) |
C5F—H5F | 0.9500 | C2O—C3O | 1.391 (7) |
As1G—S1G | 2.203 (4) | C2O—H2O | 0.9500 |
As1G—S2G | 2.209 (3) | C3O—C4O | 1.382 (7) |
As1G—Cl1G | 2.313 (3) | C3O—H3O | 0.9500 |
S1G—C1G | 1.760 (6) | C4O—C5O | 1.377 (7) |
S2G—C6G | 1.761 (6) | C4O—H4O | 0.9500 |
C1G—C6G | 1.394 (7) | C5O—C6O | 1.389 (7) |
C1G—C2G | 1.396 (7) | C5O—H5O | 0.9500 |
C2G—C3G | 1.376 (7) | As1P—S1P | 2.195 (3) |
C2G—H2G | 0.9500 | As1P—S2P | 2.224 (3) |
C3G—C4G | 1.393 (7) | As1P—Cl1P | 2.277 (3) |
C3G—H3G | 0.9500 | S1P—C1P | 1.754 (6) |
C4G—C5G | 1.379 (8) | S2P—C6P | 1.779 (6) |
C4G—H4G | 0.9500 | C1P—C6P | 1.388 (7) |
C5G—C6G | 1.393 (7) | C1P—C2P | 1.402 (7) |
C5G—H5G | 0.9500 | C2P—C3P | 1.382 (8) |
As1H—S2H | 2.184 (3) | C2P—H2P | 0.9500 |
As1H—S1H | 2.209 (3) | C3P—C4P | 1.369 (7) |
As1H—Cl1H | 2.304 (3) | C3P—H3P | 0.9500 |
S1H—C1H | 1.757 (6) | C4P—C5P | 1.391 (8) |
S2H—C6H | 1.760 (6) | C4P—H4P | 0.9500 |
C1H—C6H | 1.389 (7) | C5P—C6P | 1.392 (7) |
C1H—C2H | 1.399 (7) | C5P—H5P | 0.9500 |
C2H—C3H | 1.373 (7) | As1Q—S2Q | 2.195 (3) |
C2H—H2H | 0.9500 | As1Q—S1Q | 2.226 (3) |
C3H—C4H | 1.384 (7) | As1Q—Cl1Q | 2.282 (3) |
C3H—H3H | 0.9500 | S1Q—C1Q | 1.767 (6) |
C4H—C5H | 1.382 (7) | S2Q—C6Q | 1.770 (6) |
C4H—H4H | 0.9500 | C1Q—C6Q | 1.394 (7) |
C5H—C6H | 1.391 (7) | C1Q—C2Q | 1.403 (7) |
C5H—H5H | 0.9500 | C2Q—C3Q | 1.383 (7) |
As1I—S1I | 2.209 (4) | C2Q—H2Q | 0.9500 |
As1I—S2I | 2.227 (3) | C3Q—C4Q | 1.388 (8) |
As1I—Cl1I | 2.298 (3) | C3Q—H3Q | 0.9500 |
S1I—C1I | 1.762 (6) | C4Q—C5Q | 1.376 (8) |
S2I—C6I | 1.761 (6) | C4Q—H4Q | 0.9500 |
C1I—C2I | 1.392 (7) | C5Q—C6Q | 1.388 (7) |
C1I—C6I | 1.400 (7) | C5Q—H5Q | 0.9500 |
C2I—C3I | 1.364 (7) | ||
S1A—As1A—S2A | 93.10 (14) | C2I—C3I—H3I | 119.5 |
S1A—As1A—Cl1A | 100.25 (15) | C4I—C3I—H3I | 119.5 |
S2A—As1A—Cl1A | 99.52 (14) | C5I—C4I—C3I | 120.1 (7) |
C1A—S1A—As1A | 101.0 (3) | C5I—C4I—H4I | 119.9 |
C6A—S2A—As1A | 100.9 (3) | C3I—C4I—H4I | 119.9 |
C2A—C1A—C6A | 119.9 (6) | C4I—C5I—C6I | 119.5 (7) |
C2A—C1A—S1A | 120.2 (5) | C4I—C5I—H5I | 120.2 |
C6A—C1A—S1A | 119.9 (5) | C6I—C5I—H5I | 120.2 |
C3A—C2A—C1A | 119.9 (7) | C5I—C6I—C1I | 119.7 (6) |
C3A—C2A—H2A | 120.0 | C5I—C6I—S2I | 119.0 (5) |
C1A—C2A—H2A | 120.0 | C1I—C6I—S2I | 121.2 (5) |
C4A—C3A—C2A | 120.0 (7) | S1J—As1J—S2J | 93.29 (14) |
C4A—C3A—H3A | 120.0 | S1J—As1J—Cl1J | 100.91 (15) |
C2A—C3A—H3A | 120.0 | S2J—As1J—Cl1J | 100.17 (13) |
C5A—C4A—C3A | 120.4 (7) | C1J—S1J—As1J | 102.1 (3) |
C5A—C4A—H4A | 119.8 | C6J—S2J—As1J | 101.0 (3) |
C3A—C4A—H4A | 119.8 | C2J—C1J—C6J | 120.0 (6) |
C4A—C5A—C6A | 120.7 (7) | C2J—C1J—S1J | 119.0 (6) |
C4A—C5A—H5A | 119.6 | C6J—C1J—S1J | 121.0 (5) |
C6A—C5A—H5A | 119.6 | C3J—C2J—C1J | 120.5 (7) |
C5A—C6A—C1A | 119.0 (6) | C3J—C2J—H2J | 119.8 |
C5A—C6A—S2A | 119.5 (5) | C1J—C2J—H2J | 119.8 |
C1A—C6A—S2A | 121.3 (5) | C2J—C3J—C4J | 120.6 (8) |
S1B—As1B—S2B | 93.74 (12) | C2J—C3J—H3J | 119.7 |
S1B—As1B—Cl1B | 100.21 (14) | C4J—C3J—H3J | 119.7 |
S2B—As1B—Cl1B | 99.40 (13) | C5J—C4J—C3J | 119.7 (7) |
C1B—S1B—As1B | 101.7 (2) | C5J—C4J—H4J | 120.2 |
C6B—S2B—As1B | 100.2 (2) | C3J—C4J—H4J | 120.2 |
C6B—C1B—C2B | 119.9 (6) | C4J—C5J—C6J | 120.3 (7) |
C6B—C1B—S1B | 121.2 (5) | C4J—C5J—H5J | 119.9 |
C2B—C1B—S1B | 118.9 (5) | C6J—C5J—H5J | 119.9 |
C3B—C2B—C1B | 119.0 (7) | C1J—C6J—C5J | 118.9 (6) |
C3B—C2B—H2B | 120.5 | C1J—C6J—S2J | 121.3 (5) |
C1B—C2B—H2B | 120.5 | C5J—C6J—S2J | 119.8 (5) |
C2B—C3B—C4B | 120.5 (7) | S1K—As1K—S2K | 93.15 (13) |
C2B—C3B—H3B | 119.8 | S1K—As1K—Cl1K | 103.05 (14) |
C4B—C3B—H3B | 119.8 | S2K—As1K—Cl1K | 100.12 (13) |
C3B—C4B—C5B | 121.3 (7) | C1K—S1K—As1K | 102.5 (3) |
C3B—C4B—H4B | 119.4 | C6K—S2K—As1K | 101.4 (3) |
C5B—C4B—H4B | 119.4 | C2K—C1K—C6K | 120.8 (6) |
C4B—C5B—C6B | 118.6 (7) | C2K—C1K—S1K | 119.2 (5) |
C4B—C5B—H5B | 120.7 | C6K—C1K—S1K | 119.8 (5) |
C6B—C5B—H5B | 120.7 | C3K—C2K—C1K | 120.1 (7) |
C1B—C6B—C5B | 120.6 (6) | C3K—C2K—H2K | 119.9 |
C1B—C6B—S2B | 121.6 (5) | C1K—C2K—H2K | 119.9 |
C5B—C6B—S2B | 117.9 (5) | C2K—C3K—C4K | 119.6 (7) |
S2C—As1C—S1C | 93.22 (14) | C2K—C3K—H3K | 120.2 |
S2C—As1C—Cl1C | 101.23 (14) | C4K—C3K—H3K | 120.2 |
S1C—As1C—Cl1C | 99.80 (15) | C5K—C4K—C3K | 120.6 (8) |
C1C—S1C—As1C | 101.1 (3) | C5K—C4K—H4K | 119.7 |
C6C—S2C—As1C | 101.9 (3) | C3K—C4K—H4K | 119.7 |
C6C—C1C—C2C | 118.0 (6) | C4K—C5K—C6K | 120.8 (7) |
C6C—C1C—S1C | 121.4 (5) | C4K—C5K—H5K | 119.6 |
C2C—C1C—S1C | 120.6 (5) | C6K—C5K—H5K | 119.6 |
C3C—C2C—C1C | 121.1 (7) | C5K—C6K—C1K | 118.0 (6) |
C3C—C2C—H2C | 119.5 | C5K—C6K—S2K | 120.6 (5) |
C1C—C2C—H2C | 119.5 | C1K—C6K—S2K | 121.4 (5) |
C2C—C3C—C4C | 120.9 (8) | S1L—As1L—S2L | 92.84 (14) |
C2C—C3C—H3C | 119.6 | S1L—As1L—Cl1L | 100.52 (15) |
C4C—C3C—H3C | 119.6 | S2L—As1L—Cl1L | 100.10 (14) |
C5C—C4C—C3C | 118.4 (7) | C1L—S1L—As1L | 101.5 (3) |
C5C—C4C—H4C | 120.8 | C6L—S2L—As1L | 101.4 (3) |
C3C—C4C—H4C | 120.8 | C2L—C1L—C6L | 119.6 (6) |
C4C—C5C—C6C | 121.1 (7) | C2L—C1L—S1L | 119.4 (6) |
C4C—C5C—H5C | 119.5 | C6L—C1L—S1L | 120.8 (5) |
C6C—C5C—H5C | 119.5 | C3L—C2L—C1L | 120.6 (7) |
C1C—C6C—C5C | 120.5 (6) | C3L—C2L—H2L | 119.7 |
C1C—C6C—S2C | 120.7 (5) | C1L—C2L—H2L | 119.7 |
C5C—C6C—S2C | 118.8 (5) | C2L—C3L—C4L | 120.3 (8) |
S1D—As1D—S2D | 92.98 (12) | C2L—C3L—H3L | 119.9 |
S1D—As1D—Cl1D | 100.92 (14) | C4L—C3L—H3L | 119.9 |
S2D—As1D—Cl1D | 100.34 (13) | C5L—C4L—C3L | 119.7 (7) |
C1D—S1D—As1D | 102.3 (3) | C5L—C4L—H4L | 120.2 |
C6D—S2D—As1D | 102.0 (2) | C3L—C4L—H4L | 120.2 |
C2D—C1D—C6D | 119.3 (6) | C4L—C5L—C6L | 119.9 (7) |
C2D—C1D—S1D | 119.3 (5) | C4L—C5L—H5L | 120.0 |
C6D—C1D—S1D | 121.4 (5) | C6L—C5L—H5L | 120.0 |
C3D—C2D—C1D | 119.9 (7) | C5L—C6L—C1L | 119.9 (6) |
C3D—C2D—H2D | 120.1 | C5L—C6L—S2L | 119.0 (6) |
C1D—C2D—H2D | 120.1 | C1L—C6L—S2L | 121.1 (5) |
C2D—C3D—C4D | 120.4 (8) | S2M—As1M—S1M | 93.56 (12) |
C2D—C3D—H3D | 119.8 | S2M—As1M—Cl1M | 100.80 (13) |
C4D—C3D—H3D | 119.8 | S1M—As1M—Cl1M | 100.12 (13) |
C5D—C4D—C3D | 120.3 (8) | C1M—S1M—As1M | 100.6 (2) |
C5D—C4D—H4D | 119.8 | C6M—S2M—As1M | 101.4 (2) |
C3D—C4D—H4D | 119.8 | C6M—C1M—C2M | 120.8 (6) |
C4D—C5D—C6D | 120.1 (7) | C6M—C1M—S1M | 120.6 (5) |
C4D—C5D—H5D | 119.9 | C2M—C1M—S1M | 118.6 (5) |
C6D—C5D—H5D | 119.9 | C3M—C2M—C1M | 119.6 (7) |
C5D—C6D—C1D | 119.8 (6) | C3M—C2M—H2M | 120.2 |
C5D—C6D—S2D | 119.5 (6) | C1M—C2M—H2M | 120.2 |
C1D—C6D—S2D | 120.7 (5) | C2M—C3M—C4M | 119.8 (8) |
S1E—As1E—S2E | 93.24 (14) | C2M—C3M—H3M | 120.1 |
S1E—As1E—Cl1E | 100.63 (14) | C4M—C3M—H3M | 120.1 |
S2E—As1E—Cl1E | 99.72 (13) | C3M—C4M—C5M | 121.2 (7) |
C1E—S1E—As1E | 101.6 (3) | C3M—C4M—H4M | 119.4 |
C6E—S2E—As1E | 100.8 (3) | C5M—C4M—H4M | 119.4 |
C6E—C1E—C2E | 120.0 (6) | C4M—C5M—C6M | 119.7 (7) |
C6E—C1E—S1E | 121.4 (5) | C4M—C5M—H5M | 120.1 |
C2E—C1E—S1E | 118.6 (6) | C6M—C5M—H5M | 120.1 |
C3E—C2E—C1E | 120.2 (7) | C1M—C6M—C5M | 118.8 (6) |
C3E—C2E—H2E | 119.9 | C1M—C6M—S2M | 121.4 (5) |
C1E—C2E—H2E | 119.9 | C5M—C6M—S2M | 119.9 (5) |
C4E—C3E—C2E | 120.0 (8) | S1N—As1N—S2N | 92.86 (14) |
C4E—C3E—H3E | 120.0 | S1N—As1N—Cl1N | 101.13 (15) |
C2E—C3E—H3E | 120.0 | S2N—As1N—Cl1N | 99.25 (14) |
C3E—C4E—C5E | 120.8 (8) | C1N—S1N—As1N | 101.0 (3) |
C3E—C4E—H4E | 119.6 | C6N—S2N—As1N | 100.5 (3) |
C5E—C4E—H4E | 119.6 | C2N—C1N—C6N | 119.9 (6) |
C4E—C5E—C6E | 120.0 (7) | C2N—C1N—S1N | 120.2 (5) |
C4E—C5E—H5E | 120.0 | C6N—C1N—S1N | 119.8 (5) |
C6E—C5E—H5E | 120.0 | C3N—C2N—C1N | 119.8 (7) |
C1E—C6E—C5E | 119.0 (6) | C3N—C2N—H2N | 120.1 |
C1E—C6E—S2E | 121.3 (5) | C1N—C2N—H2N | 120.1 |
C5E—C6E—S2E | 119.7 (6) | C2N—C3N—C4N | 120.7 (7) |
S1F—As1F—S2F | 93.19 (14) | C2N—C3N—H3N | 119.7 |
S1F—As1F—Cl1F | 99.56 (15) | C4N—C3N—H3N | 119.7 |
S2F—As1F—Cl1F | 99.73 (13) | C5N—C4N—C3N | 119.9 (7) |
C1F—S1F—As1F | 101.3 (3) | C5N—C4N—H4N | 120.1 |
C6F—S2F—As1F | 101.7 (3) | C3N—C4N—H4N | 120.1 |
C2F—C1F—C6F | 118.3 (6) | C4N—C5N—C6N | 120.2 (7) |
C2F—C1F—S1F | 120.1 (5) | C4N—C5N—H5N | 119.9 |
C6F—C1F—S1F | 121.6 (5) | C6N—C5N—H5N | 119.9 |
C3F—C2F—C1F | 121.0 (7) | C5N—C6N—C1N | 119.6 (6) |
C3F—C2F—H2F | 119.5 | C5N—C6N—S2N | 118.8 (6) |
C1F—C2F—H2F | 119.5 | C1N—C6N—S2N | 121.5 (5) |
C2F—C3F—C4F | 119.7 (8) | S2O—As1O—S1O | 93.15 (14) |
C2F—C3F—H3F | 120.2 | S2O—As1O—Cl1O | 99.94 (14) |
C4F—C3F—H3F | 120.2 | S1O—As1O—Cl1O | 99.72 (15) |
C5F—C4F—C3F | 121.0 (7) | C1O—S1O—As1O | 101.1 (3) |
C5F—C4F—H4F | 119.5 | C6O—S2O—As1O | 101.3 (3) |
C3F—C4F—H4F | 119.5 | C2O—C1O—C6O | 118.8 (6) |
C4F—C5F—C6F | 119.4 (7) | C2O—C1O—S1O | 120.3 (5) |
C4F—C5F—H5F | 120.3 | C6O—C1O—S1O | 120.8 (5) |
C6F—C5F—H5F | 120.3 | C3O—C2O—C1O | 119.5 (7) |
C5F—C6F—C1F | 120.6 (6) | C3O—C2O—H2O | 120.2 |
C5F—C6F—S2F | 119.1 (5) | C1O—C2O—H2O | 120.2 |
C1F—C6F—S2F | 120.3 (5) | C4O—C3O—C2O | 120.9 (7) |
S1G—As1G—S2G | 93.30 (14) | C4O—C3O—H3O | 119.6 |
S1G—As1G—Cl1G | 101.26 (15) | C2O—C3O—H3O | 119.6 |
S2G—As1G—Cl1G | 99.05 (14) | C5O—C4O—C3O | 120.3 (7) |
C1G—S1G—As1G | 100.9 (3) | C5O—C4O—H4O | 119.9 |
C6G—S2G—As1G | 100.4 (3) | C3O—C4O—H4O | 119.9 |
C6G—C1G—C2G | 120.7 (6) | C4O—C5O—C6O | 119.3 (7) |
C6G—C1G—S1G | 120.1 (5) | C4O—C5O—H5O | 120.3 |
C2G—C1G—S1G | 119.2 (5) | C6O—C5O—H5O | 120.3 |
C3G—C2G—C1G | 119.9 (7) | C5O—C6O—C1O | 121.1 (6) |
C3G—C2G—H2G | 120.1 | C5O—C6O—S2O | 118.2 (5) |
C1G—C2G—H2G | 120.1 | C1O—C6O—S2O | 120.6 (5) |
C2G—C3G—C4G | 119.4 (8) | S1P—As1P—S2P | 93.33 (13) |
C2G—C3G—H3G | 120.3 | S1P—As1P—Cl1P | 102.02 (14) |
C4G—C3G—H3G | 120.3 | S2P—As1P—Cl1P | 99.37 (13) |
C5G—C4G—C3G | 121.1 (8) | C1P—S1P—As1P | 101.6 (3) |
C5G—C4G—H4G | 119.4 | C6P—S2P—As1P | 101.0 (2) |
C3G—C4G—H4G | 119.4 | C6P—C1P—C2P | 120.0 (6) |
C4G—C5G—C6G | 119.8 (7) | C6P—C1P—S1P | 121.8 (5) |
C4G—C5G—H5G | 120.1 | C2P—C1P—S1P | 118.1 (5) |
C6G—C5G—H5G | 120.1 | C3P—C2P—C1P | 118.6 (7) |
C5G—C6G—C1G | 119.0 (6) | C3P—C2P—H2P | 120.7 |
C5G—C6G—S2G | 119.1 (6) | C1P—C2P—H2P | 120.7 |
C1G—C6G—S2G | 121.8 (5) | C4P—C3P—C2P | 120.9 (8) |
S2H—As1H—S1H | 92.82 (13) | C4P—C3P—H3P | 119.5 |
S2H—As1H—Cl1H | 100.27 (14) | C2P—C3P—H3P | 119.5 |
S1H—As1H—Cl1H | 101.21 (14) | C3P—C4P—C5P | 121.6 (7) |
C1H—S1H—As1H | 100.9 (3) | C3P—C4P—H4P | 119.2 |
C6H—S2H—As1H | 101.4 (3) | C5P—C4P—H4P | 119.2 |
C6H—C1H—C2H | 119.4 (6) | C4P—C5P—C6P | 117.7 (7) |
C6H—C1H—S1H | 120.4 (5) | C4P—C5P—H5P | 121.1 |
C2H—C1H—S1H | 120.1 (5) | C6P—C5P—H5P | 121.1 |
C3H—C2H—C1H | 120.6 (7) | C1P—C6P—C5P | 121.1 (6) |
C3H—C2H—H2H | 119.7 | C1P—C6P—S2P | 120.4 (5) |
C1H—C2H—H2H | 119.7 | C5P—C6P—S2P | 118.5 (5) |
C2H—C3H—C4H | 119.9 (8) | S2Q—As1Q—S1Q | 93.52 (13) |
C2H—C3H—H3H | 120.1 | S2Q—As1Q—Cl1Q | 101.08 (14) |
C4H—C3H—H3H | 120.1 | S1Q—As1Q—Cl1Q | 99.29 (14) |
C5H—C4H—C3H | 120.2 (8) | C1Q—S1Q—As1Q | 100.7 (3) |
C5H—C4H—H4H | 119.9 | C6Q—S2Q—As1Q | 102.8 (2) |
C3H—C4H—H4H | 119.9 | C6Q—C1Q—C2Q | 119.1 (6) |
C4H—C5H—C6H | 120.3 (7) | C6Q—C1Q—S1Q | 122.4 (5) |
C4H—C5H—H5H | 119.8 | C2Q—C1Q—S1Q | 118.3 (5) |
C6H—C5H—H5H | 119.8 | C3Q—C2Q—C1Q | 119.6 (7) |
C1H—C6H—C5H | 119.6 (6) | C3Q—C2Q—H2Q | 120.2 |
C1H—C6H—S2H | 120.9 (5) | C1Q—C2Q—H2Q | 120.2 |
C5H—C6H—S2H | 119.5 (5) | C2Q—C3Q—C4Q | 121.1 (8) |
S1I—As1I—S2I | 92.63 (14) | C2Q—C3Q—H3Q | 119.5 |
S1I—As1I—Cl1I | 100.11 (15) | C4Q—C3Q—H3Q | 119.5 |
S2I—As1I—Cl1I | 99.73 (14) | C5Q—C4Q—C3Q | 119.2 (8) |
C1I—S1I—As1I | 102.0 (3) | C5Q—C4Q—H4Q | 120.4 |
C6I—S2I—As1I | 101.5 (3) | C3Q—C4Q—H4Q | 120.4 |
C2I—C1I—C6I | 120.0 (6) | C4Q—C5Q—C6Q | 120.8 (7) |
C2I—C1I—S1I | 119.5 (5) | C4Q—C5Q—H5Q | 119.6 |
C6I—C1I—S1I | 120.4 (5) | C6Q—C5Q—H5Q | 119.6 |
C3I—C2I—C1I | 119.5 (7) | C5Q—C6Q—C1Q | 120.1 (6) |
C3I—C2I—H2I | 120.3 | C5Q—C6Q—S2Q | 120.2 (6) |
C1I—C2I—H2I | 120.3 | C1Q—C6Q—S2Q | 119.6 (5) |
C2I—C3I—C4I | 121.1 (8) | ||
S2A—As1A—S1A—C1A | −17.4 (4) | C3I—C4I—C5I—C6I | −2.1 (17) |
Cl1A—As1A—S1A—C1A | 82.9 (4) | C4I—C5I—C6I—C1I | −0.4 (17) |
S1A—As1A—S2A—C6A | 14.4 (4) | C4I—C5I—C6I—S2I | −179.6 (9) |
Cl1A—As1A—S2A—C6A | −86.6 (4) | C2I—C1I—C6I—C5I | 2.6 (17) |
As1A—S1A—C1A—C2A | −166.2 (8) | S1I—C1I—C6I—C5I | −174.7 (9) |
As1A—S1A—C1A—C6A | 17.9 (9) | C2I—C1I—C6I—S2I | −178.3 (9) |
C6A—C1A—C2A—C3A | 0.7 (15) | S1I—C1I—C6I—S2I | 4.4 (14) |
S1A—C1A—C2A—C3A | −175.2 (7) | As1I—S2I—C6I—C5I | −174.3 (8) |
C1A—C2A—C3A—C4A | −0.8 (14) | As1I—S2I—C6I—C1I | 6.6 (10) |
C2A—C3A—C4A—C5A | −1.0 (14) | S2J—As1J—S1J—C1J | −10.1 (4) |
C3A—C4A—C5A—C6A | 2.9 (14) | Cl1J—As1J—S1J—C1J | 90.9 (4) |
C4A—C5A—C6A—C1A | −2.9 (15) | S1J—As1J—S2J—C6J | 10.0 (4) |
C4A—C5A—C6A—S2A | −178.3 (8) | Cl1J—As1J—S2J—C6J | −91.8 (4) |
C2A—C1A—C6A—C5A | 1.1 (15) | As1J—S1J—C1J—C2J | −173.3 (8) |
S1A—C1A—C6A—C5A | 177.0 (8) | As1J—S1J—C1J—C6J | 8.2 (9) |
C2A—C1A—C6A—S2A | 176.5 (8) | C6J—C1J—C2J—C3J | 0.0 (17) |
S1A—C1A—C6A—S2A | −7.6 (12) | S1J—C1J—C2J—C3J | −178.5 (8) |
As1A—S2A—C6A—C5A | 168.1 (7) | C1J—C2J—C3J—C4J | 1.2 (17) |
As1A—S2A—C6A—C1A | −7.3 (9) | C2J—C3J—C4J—C5J | −2.5 (17) |
S2B—As1B—S1B—C1B | −11.2 (3) | C3J—C4J—C5J—C6J | 2.7 (16) |
Cl1B—As1B—S1B—C1B | 89.1 (3) | C2J—C1J—C6J—C5J | 0.2 (16) |
S1B—As1B—S2B—C6B | 11.0 (3) | S1J—C1J—C6J—C5J | 178.6 (8) |
Cl1B—As1B—S2B—C6B | −90.0 (4) | C2J—C1J—C6J—S2J | −178.6 (8) |
As1B—S1B—C1B—C6B | 8.9 (9) | S1J—C1J—C6J—S2J | −0.1 (13) |
As1B—S1B—C1B—C2B | −171.1 (7) | C4J—C5J—C6J—C1J | −1.5 (16) |
C6B—C1B—C2B—C3B | 1.8 (15) | C4J—C5J—C6J—S2J | 177.3 (8) |
S1B—C1B—C2B—C3B | −178.2 (8) | As1J—S2J—C6J—C1J | −7.9 (9) |
C1B—C2B—C3B—C4B | −0.1 (15) | As1J—S2J—C6J—C5J | 173.4 (8) |
C2B—C3B—C4B—C5B | −2.4 (15) | S2K—As1K—S1K—C1K | 11.7 (3) |
C3B—C4B—C5B—C6B | 3.1 (14) | Cl1K—As1K—S1K—C1K | −89.5 (3) |
C2B—C1B—C6B—C5B | −1.1 (15) | S1K—As1K—S2K—C6K | −9.8 (4) |
S1B—C1B—C6B—C5B | 178.9 (7) | Cl1K—As1K—S2K—C6K | 94.1 (4) |
C2B—C1B—C6B—S2B | −180.0 (8) | As1K—S1K—C1K—C2K | 173.5 (7) |
S1B—C1B—C6B—S2B | 0.0 (12) | As1K—S1K—C1K—C6K | −12.0 (8) |
C4B—C5B—C6B—C1B | −1.4 (14) | C6K—C1K—C2K—C3K | 0.0 (14) |
C4B—C5B—C6B—S2B | 177.6 (7) | S1K—C1K—C2K—C3K | 174.4 (7) |
As1B—S2B—C6B—C1B | −8.8 (9) | C1K—C2K—C3K—C4K | 0.6 (14) |
As1B—S2B—C6B—C5B | 172.3 (7) | C2K—C3K—C4K—C5K | −1.7 (16) |
S2C—As1C—S1C—C1C | 11.2 (4) | C3K—C4K—C5K—C6K | 2.2 (17) |
Cl1C—As1C—S1C—C1C | −90.8 (4) | C4K—C5K—C6K—C1K | −1.5 (16) |
S1C—As1C—S2C—C6C | −10.3 (4) | C4K—C5K—C6K—S2K | 179.7 (9) |
Cl1C—As1C—S2C—C6C | 90.3 (4) | C2K—C1K—C6K—C5K | 0.4 (15) |
As1C—S1C—C1C—C6C | −10.3 (10) | S1K—C1K—C6K—C5K | −173.9 (8) |
As1C—S1C—C1C—C2C | 170.0 (9) | C2K—C1K—C6K—S2K | 179.2 (7) |
C6C—C1C—C2C—C3C | −3.9 (17) | S1K—C1K—C6K—S2K | 4.8 (12) |
S1C—C1C—C2C—C3C | 175.9 (8) | As1K—S2K—C6K—C5K | −176.2 (8) |
C1C—C2C—C3C—C4C | 1.4 (17) | As1K—S2K—C6K—C1K | 5.1 (9) |
C2C—C3C—C4C—C5C | 1.2 (17) | S2L—As1L—S1L—C1L | −13.5 (4) |
C3C—C4C—C5C—C6C | −1.4 (17) | Cl1L—As1L—S1L—C1L | 87.4 (4) |
C2C—C1C—C6C—C5C | 3.7 (16) | S1L—As1L—S2L—C6L | 10.9 (4) |
S1C—C1C—C6C—C5C | −176.1 (8) | Cl1L—As1L—S2L—C6L | −90.3 (4) |
C2C—C1C—C6C—S2C | −177.8 (9) | As1L—S1L—C1L—C2L | −171.7 (9) |
S1C—C1C—C6C—S2C | 2.5 (14) | As1L—S1L—C1L—C6L | 14.5 (10) |
C4C—C5C—C6C—C1C | −1.1 (17) | C6L—C1L—C2L—C3L | −1.9 (19) |
C4C—C5C—C6C—S2C | −179.6 (9) | S1L—C1L—C2L—C3L | −175.8 (9) |
As1C—S2C—C6C—C1C | 6.9 (10) | C1L—C2L—C3L—C4L | 2.4 (19) |
As1C—S2C—C6C—C5C | −174.5 (8) | C2L—C3L—C4L—C5L | −0.8 (18) |
S2D—As1D—S1D—C1D | −6.9 (3) | C3L—C4L—C5L—C6L | −1.2 (17) |
Cl1D—As1D—S1D—C1D | 94.2 (3) | C4L—C5L—C6L—C1L | 1.6 (17) |
S1D—As1D—S2D—C6D | 5.8 (4) | C4L—C5L—C6L—S2L | −178.0 (9) |
Cl1D—As1D—S2D—C6D | −95.8 (4) | C2L—C1L—C6L—C5L | −0.1 (18) |
As1D—S1D—C1D—C2D | −172.9 (7) | S1L—C1L—C6L—C5L | 173.7 (9) |
As1D—S1D—C1D—C6D | 7.1 (8) | C2L—C1L—C6L—S2L | 179.5 (10) |
C6D—C1D—C2D—C3D | 2.4 (13) | S1L—C1L—C6L—S2L | −6.7 (14) |
S1D—C1D—C2D—C3D | −177.6 (7) | As1L—S2L—C6L—C5L | 174.5 (9) |
C1D—C2D—C3D—C4D | 1.7 (14) | As1L—S2L—C6L—C1L | −5.0 (11) |
C2D—C3D—C4D—C5D | −3.3 (17) | S2M—As1M—S1M—C1M | 13.8 (3) |
C3D—C4D—C5D—C6D | 0.8 (18) | Cl1M—As1M—S1M—C1M | −87.8 (4) |
C4D—C5D—C6D—C1D | 3.2 (17) | S1M—As1M—S2M—C6M | −12.7 (4) |
C4D—C5D—C6D—S2D | −178.8 (10) | Cl1M—As1M—S2M—C6M | 88.3 (4) |
C2D—C1D—C6D—C5D | −4.8 (15) | As1M—S1M—C1M—C6M | −12.5 (9) |
S1D—C1D—C6D—C5D | 175.2 (8) | As1M—S1M—C1M—C2M | 168.6 (8) |
C2D—C1D—C6D—S2D | 177.2 (7) | C6M—C1M—C2M—C3M | −2.0 (16) |
S1D—C1D—C6D—S2D | −2.8 (12) | S1M—C1M—C2M—C3M | 176.9 (8) |
As1D—S2D—C6D—C5D | 178.9 (9) | C1M—C2M—C3M—C4M | −0.8 (16) |
As1D—S2D—C6D—C1D | −3.1 (9) | C2M—C3M—C4M—C5M | 3.3 (16) |
S2E—As1E—S1E—C1E | 10.8 (4) | C3M—C4M—C5M—C6M | −3.0 (16) |
Cl1E—As1E—S1E—C1E | −89.7 (4) | C2M—C1M—C6M—C5M | 2.3 (15) |
S1E—As1E—S2E—C6E | −10.8 (4) | S1M—C1M—C6M—C5M | −176.6 (8) |
Cl1E—As1E—S2E—C6E | 90.6 (4) | C2M—C1M—C6M—S2M | −178.2 (8) |
As1E—S1E—C1E—C6E | −8.5 (10) | S1M—C1M—C6M—S2M | 3.0 (13) |
As1E—S1E—C1E—C2E | 173.0 (9) | C4M—C5M—C6M—C1M | 0.2 (15) |
C6E—C1E—C2E—C3E | −1.5 (18) | C4M—C5M—C6M—S2M | −179.3 (8) |
S1E—C1E—C2E—C3E | 177.1 (9) | As1M—S2M—C6M—C1M | 8.6 (9) |
C1E—C2E—C3E—C4E | 0.9 (18) | As1M—S2M—C6M—C5M | −171.8 (8) |
C2E—C3E—C4E—C5E | −0.1 (18) | S2N—As1N—S1N—C1N | −18.4 (4) |
C3E—C4E—C5E—C6E | −0.2 (16) | Cl1N—As1N—S1N—C1N | 81.7 (4) |
C2E—C1E—C6E—C5E | 1.2 (17) | S1N—As1N—S2N—C6N | 16.9 (4) |
S1E—C1E—C6E—C5E | −177.3 (8) | Cl1N—As1N—S2N—C6N | −84.9 (4) |
C2E—C1E—C6E—S2E | 178.2 (9) | As1N—S1N—C1N—C2N | −168.3 (8) |
S1E—C1E—C6E—S2E | −0.3 (14) | As1N—S1N—C1N—C6N | 16.6 (9) |
C4E—C5E—C6E—C1E | −0.3 (16) | C6N—C1N—C2N—C3N | 0.2 (15) |
C4E—C5E—C6E—S2E | −177.4 (8) | S1N—C1N—C2N—C3N | −174.9 (8) |
As1E—S2E—C6E—C1E | 8.9 (10) | C1N—C2N—C3N—C4N | 0.1 (14) |
As1E—S2E—C6E—C5E | −174.1 (8) | C2N—C3N—C4N—C5N | 0.0 (15) |
S2F—As1F—S1F—C1F | −12.3 (4) | C3N—C4N—C5N—C6N | −0.3 (16) |
Cl1F—As1F—S1F—C1F | 88.1 (4) | C4N—C5N—C6N—C1N | 0.5 (16) |
S1F—As1F—S2F—C6F | 11.1 (4) | C4N—C5N—C6N—S2N | 178.8 (8) |
Cl1F—As1F—S2F—C6F | −89.2 (4) | C2N—C1N—C6N—C5N | −0.5 (16) |
As1F—S1F—C1F—C2F | −168.5 (9) | S1N—C1N—C6N—C5N | 174.6 (8) |
As1F—S1F—C1F—C6F | 11.9 (10) | C2N—C1N—C6N—S2N | −178.7 (8) |
C6F—C1F—C2F—C3F | 4.2 (17) | S1N—C1N—C6N—S2N | −3.6 (13) |
S1F—C1F—C2F—C3F | −175.5 (9) | As1N—S2N—C6N—C5N | 170.3 (8) |
C1F—C2F—C3F—C4F | −2.4 (18) | As1N—S2N—C6N—C1N | −11.4 (10) |
C2F—C3F—C4F—C5F | −0.3 (17) | S2O—As1O—S1O—C1O | 15.1 (4) |
C3F—C4F—C5F—C6F | 1.1 (16) | Cl1O—As1O—S1O—C1O | −85.5 (4) |
C4F—C5F—C6F—C1F | 0.8 (16) | S1O—As1O—S2O—C6O | −13.9 (3) |
C4F—C5F—C6F—S2F | −179.3 (8) | Cl1O—As1O—S2O—C6O | 86.5 (4) |
C2F—C1F—C6F—C5F | −3.4 (16) | As1O—S1O—C1O—C2O | 168.1 (8) |
S1F—C1F—C6F—C5F | 176.3 (8) | As1O—S1O—C1O—C6O | −13.8 (9) |
C2F—C1F—C6F—S2F | 176.8 (9) | C6O—C1O—C2O—C3O | −3.8 (15) |
S1F—C1F—C6F—S2F | −3.5 (13) | S1O—C1O—C2O—C3O | 174.3 (8) |
As1F—S2F—C6F—C5F | 173.3 (8) | C1O—C2O—C3O—C4O | 2.7 (15) |
As1F—S2F—C6F—C1F | −6.9 (10) | C2O—C3O—C4O—C5O | −1.5 (15) |
S2G—As1G—S1G—C1G | 16.5 (4) | C3O—C4O—C5O—C6O | 1.5 (14) |
Cl1G—As1G—S1G—C1G | −83.4 (4) | C4O—C5O—C6O—C1O | −2.8 (15) |
S1G—As1G—S2G—C6G | −14.5 (4) | C4O—C5O—C6O—S2O | 179.7 (7) |
Cl1G—As1G—S2G—C6G | 87.5 (4) | C2O—C1O—C6O—C5O | 3.9 (15) |
As1G—S1G—C1G—C6G | −15.9 (9) | S1O—C1O—C6O—C5O | −174.2 (8) |
As1G—S1G—C1G—C2G | 167.1 (8) | C2O—C1O—C6O—S2O | −178.7 (8) |
C6G—C1G—C2G—C3G | −0.6 (16) | S1O—C1O—C6O—S2O | 3.2 (12) |
S1G—C1G—C2G—C3G | 176.3 (8) | As1O—S2O—C6O—C5O | −173.1 (7) |
C1G—C2G—C3G—C4G | 0.8 (16) | As1O—S2O—C6O—C1O | 9.4 (9) |
C2G—C3G—C4G—C5G | 1.1 (17) | S2P—As1P—S1P—C1P | −12.4 (4) |
C3G—C4G—C5G—C6G | −3.2 (18) | Cl1P—As1P—S1P—C1P | 87.9 (4) |
C4G—C5G—C6G—C1G | 3.3 (17) | S1P—As1P—S2P—C6P | 10.6 (4) |
C4G—C5G—C6G—S2G | 180.0 (10) | Cl1P—As1P—S2P—C6P | −92.1 (4) |
C2G—C1G—C6G—C5G | −1.4 (17) | As1P—S1P—C1P—C6P | 12.6 (10) |
S1G—C1G—C6G—C5G | −178.4 (9) | As1P—S1P—C1P—C2P | −171.5 (8) |
C2G—C1G—C6G—S2G | −178.0 (8) | C6P—C1P—C2P—C3P | 0.1 (16) |
S1G—C1G—C6G—S2G | 5.1 (14) | S1P—C1P—C2P—C3P | −176.0 (8) |
As1G—S2G—C6G—C5G | −167.8 (9) | C1P—C2P—C3P—C4P | −0.8 (17) |
As1G—S2G—C6G—C1G | 8.8 (10) | C2P—C3P—C4P—C5P | −0.6 (17) |
S2H—As1H—S1H—C1H | −16.3 (4) | C3P—C4P—C5P—C6P | 2.7 (15) |
Cl1H—As1H—S1H—C1H | 84.7 (4) | C2P—C1P—C6P—C5P | 2.1 (16) |
S1H—As1H—S2H—C6H | 15.6 (4) | S1P—C1P—C6P—C5P | 177.9 (8) |
Cl1H—As1H—S2H—C6H | −86.4 (4) | C2P—C1P—C6P—S2P | 179.5 (8) |
As1H—S1H—C1H—C6H | 14.1 (9) | S1P—C1P—C6P—S2P | −4.7 (13) |
As1H—S1H—C1H—C2H | −169.1 (8) | C4P—C5P—C6P—C1P | −3.4 (15) |
C6H—C1H—C2H—C3H | 0.8 (17) | C4P—C5P—C6P—S2P | 179.2 (8) |
S1H—C1H—C2H—C3H | −176.1 (8) | As1P—S2P—C6P—C1P | −5.9 (9) |
C1H—C2H—C3H—C4H | −1.2 (17) | As1P—S2P—C6P—C5P | 171.5 (7) |
C2H—C3H—C4H—C5H | 1.4 (18) | S2Q—As1Q—S1Q—C1Q | 8.5 (3) |
C3H—C4H—C5H—C6H | −1.3 (19) | Cl1Q—As1Q—S1Q—C1Q | −93.4 (3) |
C2H—C1H—C6H—C5H | −0.7 (17) | S1Q—As1Q—S2Q—C6Q | −6.4 (4) |
S1H—C1H—C6H—C5H | 176.2 (9) | Cl1Q—As1Q—S2Q—C6Q | 93.8 (4) |
C2H—C1H—C6H—S2H | −178.9 (8) | As1Q—S1Q—C1Q—C6Q | −10.1 (9) |
S1H—C1H—C6H—S2H | −2.0 (13) | As1Q—S1Q—C1Q—C2Q | 175.2 (7) |
C4H—C5H—C6H—C1H | 1.0 (18) | C6Q—C1Q—C2Q—C3Q | 0.6 (15) |
C4H—C5H—C6H—S2H | 179.2 (10) | S1Q—C1Q—C2Q—C3Q | 175.5 (7) |
As1H—S2H—C6H—C1H | −11.4 (10) | C1Q—C2Q—C3Q—C4Q | 1.0 (16) |
As1H—S2H—C6H—C5H | 170.4 (9) | C2Q—C3Q—C4Q—C5Q | −1.1 (17) |
S2I—As1I—S1I—C1I | 13.0 (4) | C3Q—C4Q—C5Q—C6Q | −0.4 (18) |
Cl1I—As1I—S1I—C1I | −87.4 (4) | C4Q—C5Q—C6Q—C1Q | 2.0 (17) |
S1I—As1I—S2I—C6I | −11.3 (4) | C4Q—C5Q—C6Q—S2Q | 179.3 (9) |
Cl1I—As1I—S2I—C6I | 89.5 (4) | C2Q—C1Q—C6Q—C5Q | −2.1 (16) |
As1I—S1I—C1I—C2I | 169.8 (9) | S1Q—C1Q—C6Q—C5Q | −176.8 (8) |
As1I—S1I—C1I—C6I | −12.9 (10) | C2Q—C1Q—C6Q—S2Q | −179.4 (8) |
C6I—C1I—C2I—C3I | −2.1 (18) | S1Q—C1Q—C6Q—S2Q | 6.0 (13) |
S1I—C1I—C2I—C3I | 175.2 (9) | As1Q—S2Q—C6Q—C5Q | −175.4 (9) |
C1I—C2I—C3I—C4I | −0.4 (18) | As1Q—S2Q—C6Q—C1Q | 1.9 (9) |
C2I—C3I—C4I—C5I | 2.5 (18) |
C6H4AsClS2 | Z = 34 |
Mr = 250.58 | F(000) = 4148 |
Triclinic, P1 | Dx = 2.045 Mg m−3 |
Hall symbol: -P 1 | Mo Kα radiation, λ = 0.71073 Å |
a = 12.3533 (2) Å | Cell parameters from 25156 reflections |
b = 22.3789 (3) Å | θ = 1.0–25.4° |
c = 26.6255 (5) Å | µ = 4.93 mm−1 |
α = 76.7415 (7)° | T = 90 K |
β = 80.0542 (8)° | Block, yellow |
γ = 76.8076 (7)° | 0.18 × 0.12 × 0.10 mm |
V = 6918.9 (2) Å3 |
Nonius KappaCCD diffractometer | 24396 independent reflections |
Radiation source: fine-focus sealed tube | 8774 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.078 |
Detector resolution: 18 pixels mm-1 | θmax = 25.0°, θmin = 1.1° |
ω scans at fixed χ = 55° | h = −14→14 |
Absorption correction: multi-scan SCALEPACK (Otwinowski & Minor, 2006) | k = −26→26 |
Tmin = 0.47, Tmax = 0.64 | l = −31→31 |
112671 measured reflections |
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)] = 0.041 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.105 | H-atom parameters constrained |
S = 1.04 | w = 1/[σ2(Fo2) + (0.020P)2] where P = (Fo2 + 2Fc2)/3 |
24396 reflections | (Δ/σ)max = 0.002 |
859 parameters | Δρmax = 1.40 e Å−3 |
3978 restraints | Δρmin = −1.59 e Å−3 |
C6H4AsClS2 | γ = 76.8076 (7)° |
Mr = 250.58 | V = 6918.9 (2) Å3 |
Triclinic, P1 | Z = 34 |
a = 12.3533 (2) Å | Mo Kα radiation |
b = 22.3789 (3) Å | µ = 4.93 mm−1 |
c = 26.6255 (5) Å | T = 90 K |
α = 76.7415 (7)° | 0.18 × 0.12 × 0.10 mm |
β = 80.0542 (8)° |
Nonius KappaCCD diffractometer | 24396 independent reflections |
Absorption correction: multi-scan SCALEPACK (Otwinowski & Minor, 2006) | 8774 reflections with I > 2σ(I) |
Tmin = 0.47, Tmax = 0.64 | Rint = 0.078 |
112671 measured reflections |
R[F2 > 2σ(F2)] = 0.041 | 3978 restraints |
wR(F2) = 0.105 | H-atom parameters constrained |
S = 1.04 | Δρmax = 1.40 e Å−3 |
24396 reflections | Δρmin = −1.59 e Å−3 |
859 parameters |
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 | ||
As5 | 0.59509 (14) | 0.91191 (7) | 0.01264 (5) | 0.0185 (4) | |
Cl5 | 0.6398 (4) | 0.99072 (16) | −0.05341 (12) | 0.0270 (10) | |
S5 | 0.7475 (3) | 0.83885 (13) | 0.00927 (11) | 0.02038 (18) | |
S22 | 0.6381 (3) | 0.94228 (14) | 0.07964 (9) | 0.01895 (17) | |
C39 | 0.8269 (6) | 0.8569 (4) | 0.0509 (3) | 0.0163 (6) | |
C73 | 0.9356 (7) | 0.8242 (4) | 0.0542 (3) | 0.0223 (7) | |
H73 | 0.9676 | 0.7945 | 0.0327 | 0.027* | |
C22 | 0.9978 (8) | 0.8346 (4) | 0.0883 (4) | 0.0244 (7) | |
H22 | 1.0731 | 0.8126 | 0.0900 | 0.029* | |
C90 | 0.9506 (7) | 0.8771 (4) | 0.1205 (4) | 0.0241 (7) | |
H90 | 0.9929 | 0.8834 | 0.1447 | 0.029* | |
C5 | 0.8417 (7) | 0.9106 (4) | 0.1173 (4) | 0.0212 (6) | |
H5 | 0.8107 | 0.9402 | 0.1390 | 0.025* | |
C56 | 0.7774 (6) | 0.9011 (4) | 0.0827 (3) | 0.0151 (5) | |
As6 | 0.54967 (15) | 0.74233 (7) | 0.93228 (6) | 0.0203 (4) | |
Cl6 | 0.5785 (3) | 0.84339 (14) | 0.91215 (12) | 0.0171 (9) | |
S6 | 0.7169 (2) | 0.69149 (12) | 0.90380 (9) | 0.01900 (12) | |
S23 | 0.5806 (2) | 0.71480 (13) | 1.01279 (9) | 0.01754 (11) | |
C40 | 0.7871 (5) | 0.6790 (4) | 0.9587 (2) | 0.0140 (4) | |
C74 | 0.9031 (6) | 0.6573 (4) | 0.9545 (3) | 0.0193 (4) | |
H74 | 0.9440 | 0.6516 | 0.9217 | 0.023* | |
C23 | 0.9580 (7) | 0.6442 (5) | 0.9974 (3) | 0.0211 (4) | |
H23 | 1.0368 | 0.6293 | 0.9945 | 0.025* | |
C91 | 0.8983 (7) | 0.6526 (5) | 1.0448 (3) | 0.0215 (4) | |
H91 | 0.9366 | 0.6437 | 1.0745 | 0.026* | |
C6 | 0.7836 (7) | 0.6737 (4) | 1.0497 (3) | 0.0176 (4) | |
H6 | 0.7433 | 0.6786 | 1.0828 | 0.021* | |
C57 | 0.7271 (5) | 0.6877 (5) | 1.0064 (3) | 0.0148 (4) | |
As16 | 0.95426 (15) | 0.97473 (7) | 0.35516 (6) | 0.0288 (4) | |
Cl16 | 0.9915 (4) | 1.07264 (15) | 0.32118 (12) | 0.0253 (9) | |
S16 | 1.1163 (2) | 0.91650 (12) | 0.33093 (9) | 0.0322 (3) | |
S33 | 0.9915 (2) | 0.96353 (11) | 0.43515 (8) | 0.0248 (2) | |
C50 | 1.1905 (5) | 0.9095 (4) | 0.3832 (2) | 0.0210 (6) | |
C84 | 1.3057 (6) | 0.8841 (4) | 0.3781 (3) | 0.0293 (8) | |
H84 | 1.3429 | 0.8724 | 0.3464 | 0.035* | |
C33 | 1.3639 (7) | 0.8764 (5) | 0.4193 (3) | 0.0264 (7) | |
H33 | 1.4422 | 0.8599 | 0.4161 | 0.032* | |
C101 | 1.3087 (7) | 0.8925 (4) | 0.4653 (3) | 0.0228 (6) | |
H101 | 1.3484 | 0.8838 | 0.4945 | 0.027* | |
C16 | 1.1973 (6) | 0.9209 (4) | 0.4698 (3) | 0.0220 (7) | |
H16 | 1.1620 | 0.9347 | 0.5009 | 0.026* | |
C67 | 1.1366 (5) | 0.9294 (4) | 0.4282 (3) | 0.0190 (6) | |
As1 | 0.85961 (14) | 0.62016 (7) | 0.22000 (5) | 0.0208 (4) | |
Cl1 | 0.8798 (4) | 0.71498 (16) | 0.16939 (12) | 0.0274 (10) | |
S1 | 1.0369 (3) | 0.56919 (13) | 0.21137 (10) | 0.0322 (3) | |
S18 | 0.8679 (3) | 0.63592 (13) | 0.29768 (10) | 0.0248 (2) | |
C35 | 1.0851 (6) | 0.5841 (5) | 0.2654 (3) | 0.0210 (6) | |
C69 | 1.1993 (7) | 0.5663 (5) | 0.2710 (3) | 0.0293 (8) | |
H69 | 1.2509 | 0.5496 | 0.2444 | 0.035* | |
C18 | 1.2372 (8) | 0.5730 (5) | 0.3149 (3) | 0.0264 (7) | |
H18 | 1.3145 | 0.5591 | 0.3188 | 0.032* | |
C86 | 1.1649 (8) | 0.5993 (5) | 0.3533 (4) | 0.0228 (6) | |
H86 | 1.1917 | 0.6036 | 0.3834 | 0.027* | |
C1 | 1.0530 (7) | 0.6191 (5) | 0.3469 (3) | 0.0220 (7) | |
H1 | 1.0029 | 0.6388 | 0.3723 | 0.026* | |
C52 | 1.0123 (6) | 0.6109 (5) | 0.3040 (3) | 0.0190 (6) | |
As2 | 0.76733 (14) | 0.44033 (7) | 0.19459 (5) | 0.0145 (4) | |
Cl2 | 0.8146 (4) | 0.52448 (15) | 0.13493 (12) | 0.0252 (9) | |
S2 | 0.9185 (3) | 0.36751 (13) | 0.18330 (10) | 0.02038 (18) | |
S19 | 0.8171 (3) | 0.45820 (13) | 0.26455 (10) | 0.01895 (17) | |
C36 | 1.0010 (6) | 0.3777 (5) | 0.2266 (3) | 0.0163 (6) | |
C70 | 1.1118 (7) | 0.3445 (5) | 0.2254 (3) | 0.0223 (7) | |
H70 | 1.1421 | 0.3191 | 0.2003 | 0.027* | |
C19 | 1.1766 (8) | 0.3491 (5) | 0.2613 (4) | 0.0244 (7) | |
H19 | 1.2517 | 0.3264 | 0.2610 | 0.029* | |
C87 | 1.1333 (8) | 0.3860 (5) | 0.2972 (4) | 0.0241 (7) | |
H87 | 1.1784 | 0.3878 | 0.3221 | 0.029* | |
C2 | 1.0248 (7) | 0.4208 (4) | 0.2980 (3) | 0.0212 (6) | |
H2 | 0.9965 | 0.4473 | 0.3225 | 0.025* | |
C53 | 0.9580 (6) | 0.4164 (4) | 0.2625 (3) | 0.0151 (5) | |
As3 | 0.73108 (15) | 0.27698 (7) | 0.09817 (5) | 0.0154 (4) | |
Cl3 | 0.7539 (4) | 0.37889 (15) | 0.08728 (12) | 0.0175 (9) | |
S3 | 0.9010 (3) | 0.23054 (15) | 0.07097 (11) | 0.01900 (12) | |
S20 | 0.7558 (3) | 0.24419 (16) | 0.18081 (11) | 0.01754 (11) | |
C37 | 0.9672 (6) | 0.2174 (5) | 0.1272 (3) | 0.0140 (4) | |
C71 | 1.0832 (6) | 0.1998 (5) | 0.1237 (3) | 0.0193 (4) | |
H71 | 1.1268 | 0.1976 | 0.0909 | 0.023* | |
C20 | 1.1346 (7) | 0.1854 (4) | 0.1680 (3) | 0.0211 (4) | |
H20 | 1.2138 | 0.1728 | 0.1658 | 0.025* | |
C88 | 1.0705 (7) | 0.1894 (5) | 0.2160 (3) | 0.0215 (4) | |
H88 | 1.1064 | 0.1796 | 0.2466 | 0.026* | |
C3 | 0.9556 (7) | 0.2075 (5) | 0.2196 (3) | 0.0176 (4) | |
H3 | 0.9125 | 0.2103 | 0.2525 | 0.021* | |
C54 | 0.9025 (5) | 0.2215 (5) | 0.1751 (3) | 0.0148 (4) | |
As4 | 0.68744 (15) | 0.09968 (7) | 0.03255 (5) | 0.0173 (4) | |
Cl4 | 0.6955 (4) | 0.20303 (15) | 0.00038 (13) | 0.0222 (9) | |
S4 | 0.8666 (3) | 0.05616 (13) | 0.01932 (9) | 0.01900 (12) | |
S21 | 0.6939 (3) | 0.09503 (15) | 0.11649 (11) | 0.01754 (11) | |
C38 | 0.9148 (6) | 0.0613 (5) | 0.0764 (3) | 0.0140 (4) | |
C72 | 1.0292 (7) | 0.0465 (5) | 0.0796 (3) | 0.0193 (4) | |
H72 | 1.0808 | 0.0371 | 0.0503 | 0.023* | |
C21 | 1.0672 (8) | 0.0456 (5) | 0.1249 (3) | 0.0211 (4) | |
H21 | 1.1456 | 0.0363 | 0.1267 | 0.025* | |
C89 | 0.9929 (7) | 0.0582 (5) | 0.1687 (3) | 0.0215 (4) | |
H89 | 1.0204 | 0.0560 | 0.2004 | 0.026* | |
C4 | 0.8789 (7) | 0.0737 (5) | 0.1657 (3) | 0.0176 (4) | |
H4 | 0.8278 | 0.0833 | 0.1952 | 0.021* | |
C55 | 0.8393 (5) | 0.0754 (5) | 0.1195 (3) | 0.0148 (4) | |
As7 | 0.50981 (15) | 0.57428 (7) | 0.85167 (5) | 0.0157 (4) | |
Cl7 | 0.5156 (4) | 0.67865 (15) | 0.83021 (13) | 0.0204 (9) | |
S7 | 0.6894 (3) | 0.53417 (15) | 0.83349 (11) | 0.01900 (12) | |
S24 | 0.5193 (3) | 0.55660 (14) | 0.93618 (10) | 0.01754 (11) | |
C41 | 0.7397 (6) | 0.5303 (5) | 0.8924 (3) | 0.0140 (4) | |
C75 | 0.8545 (7) | 0.5175 (5) | 0.8951 (3) | 0.0193 (4) | |
H75 | 0.9060 | 0.5147 | 0.8644 | 0.023* | |
C24 | 0.8939 (7) | 0.5087 (5) | 0.9426 (3) | 0.0211 (4) | |
H24 | 0.9722 | 0.4978 | 0.9445 | 0.025* | |
C92 | 0.8196 (7) | 0.5158 (5) | 0.9872 (3) | 0.0215 (4) | |
H92 | 0.8474 | 0.5104 | 1.0194 | 0.026* | |
C7 | 0.7059 (7) | 0.5306 (4) | 0.9852 (3) | 0.0176 (4) | |
H7 | 0.6550 | 0.5355 | 1.0157 | 0.021* | |
C58 | 0.6663 (5) | 0.5383 (4) | 0.9378 (3) | 0.0148 (4) | |
As10 | 0.32353 (15) | 0.04302 (7) | 0.68187 (6) | 0.0180 (4) | |
Cl10 | 0.3418 (4) | 0.14537 (15) | 0.66973 (13) | 0.0238 (9) | |
S10 | 0.4962 (3) | −0.00159 (15) | 0.65695 (11) | 0.01900 (12) | |
S27 | 0.3447 (3) | 0.01269 (15) | 0.76536 (11) | 0.01754 (11) | |
C44 | 0.5590 (6) | −0.0111 (4) | 0.7136 (2) | 0.0140 (4) | |
C78 | 0.6749 (6) | −0.0274 (4) | 0.7122 (3) | 0.0193 (4) | |
H78 | 0.7211 | −0.0300 | 0.6800 | 0.023* | |
C27 | 0.7229 (7) | −0.0398 (4) | 0.7576 (3) | 0.0211 (4) | |
H27 | 0.8022 | −0.0508 | 0.7565 | 0.025* | |
C95 | 0.6563 (7) | −0.0364 (4) | 0.8046 (3) | 0.0215 (4) | |
H95 | 0.6899 | −0.0456 | 0.8357 | 0.026* | |
C10 | 0.5417 (7) | −0.0198 (4) | 0.8065 (3) | 0.0176 (4) | |
H10 | 0.4965 | −0.0161 | 0.8387 | 0.021* | |
C61 | 0.4915 (5) | −0.0083 (5) | 0.7614 (3) | 0.0148 (4) | |
As17 | 0.91733 (15) | 0.80841 (7) | 0.26563 (5) | 0.0178 (4) | |
Cl17 | 0.9292 (4) | 0.91208 (15) | 0.24970 (14) | 0.0247 (9) | |
S17 | 1.0953 (3) | 0.76652 (15) | 0.24400 (11) | 0.01900 (12) | |
S34 | 0.9316 (3) | 0.78349 (13) | 0.34983 (10) | 0.01754 (11) | |
C51 | 1.1510 (6) | 0.7595 (5) | 0.3027 (3) | 0.0140 (4) | |
C85 | 1.2666 (6) | 0.7474 (4) | 0.3031 (3) | 0.0193 (4) | |
H85 | 1.3159 | 0.7460 | 0.2716 | 0.023* | |
C34 | 1.3093 (7) | 0.7374 (4) | 0.3500 (3) | 0.0211 (4) | |
H34 | 1.3881 | 0.7281 | 0.3506 | 0.025* | |
C102 | 1.2379 (7) | 0.7408 (4) | 0.3957 (3) | 0.0215 (4) | |
H102 | 1.2679 | 0.7339 | 0.4276 | 0.026* | |
C17 | 1.1238 (7) | 0.7542 (4) | 0.3955 (3) | 0.0176 (4) | |
H17 | 1.0753 | 0.7568 | 0.4271 | 0.021* | |
C68 | 1.0791 (5) | 0.7642 (4) | 0.3491 (3) | 0.0148 (4) | |
As8 | 0.43807 (15) | 0.38363 (7) | 0.81828 (5) | 0.0265 (4) | |
Cl8 | 0.4666 (4) | 0.47135 (16) | 0.75796 (12) | 0.0285 (10) | |
S8 | 0.6100 (2) | 0.32635 (12) | 0.81167 (10) | 0.0322 (3) | |
S25 | 0.4570 (3) | 0.41144 (14) | 0.89030 (10) | 0.0248 (2) | |
C42 | 0.6653 (6) | 0.3441 (4) | 0.8618 (3) | 0.0210 (6) | |
C76 | 0.7786 (6) | 0.3198 (4) | 0.8675 (3) | 0.0293 (8) | |
H76 | 0.8244 | 0.2960 | 0.8435 | 0.035* | |
C25 | 0.8231 (8) | 0.3304 (5) | 0.9077 (3) | 0.0264 (7) | |
H25 | 0.9003 | 0.3147 | 0.9111 | 0.032* | |
C93 | 0.7558 (8) | 0.3639 (5) | 0.9437 (4) | 0.0228 (6) | |
H93 | 0.7868 | 0.3702 | 0.9718 | 0.027* | |
C8 | 0.6449 (8) | 0.3877 (5) | 0.9385 (3) | 0.0220 (7) | |
H8 | 0.5994 | 0.4106 | 0.9631 | 0.026* | |
C59 | 0.5987 (6) | 0.3785 (5) | 0.8976 (3) | 0.0190 (6) | |
As9 | 0.35859 (15) | 0.20748 (7) | 0.77739 (6) | 0.0224 (4) | |
Cl9 | 0.4030 (4) | 0.29814 (16) | 0.72830 (12) | 0.0320 (10) | |
S9 | 0.5126 (2) | 0.13995 (12) | 0.76076 (10) | 0.0322 (3) | |
S26 | 0.4026 (3) | 0.21430 (13) | 0.85361 (10) | 0.0248 (2) | |
C43 | 0.5918 (6) | 0.1436 (5) | 0.8083 (3) | 0.0210 (6) | |
C77 | 0.7039 (6) | 0.1119 (5) | 0.8061 (3) | 0.0293 (8) | |
H77 | 0.7373 | 0.0908 | 0.7784 | 0.035* | |
C26 | 0.7648 (7) | 0.1120 (5) | 0.8448 (3) | 0.0264 (7) | |
H26 | 0.8405 | 0.0901 | 0.8441 | 0.032* | |
C94 | 0.7178 (7) | 0.1433 (4) | 0.8845 (3) | 0.0228 (6) | |
H94 | 0.7617 | 0.1428 | 0.9106 | 0.027* | |
C9 | 0.6074 (7) | 0.1755 (4) | 0.8873 (3) | 0.0220 (7) | |
H9 | 0.5759 | 0.1980 | 0.9143 | 0.026* | |
C60 | 0.5445 (6) | 0.1736 (4) | 0.8493 (3) | 0.0190 (6) | |
As11 | 0.27549 (14) | 0.85911 (7) | 0.62496 (5) | 0.0173 (4) | |
Cl11 | 0.2876 (4) | 0.95959 (16) | 0.58435 (13) | 0.0282 (10) | |
S11 | 0.4534 (3) | 0.81239 (14) | 0.61422 (11) | 0.0322 (3) | |
S28 | 0.2815 (3) | 0.86383 (15) | 0.70685 (11) | 0.0248 (2) | |
C45 | 0.5019 (6) | 0.8224 (5) | 0.6698 (3) | 0.0210 (6) | |
C79 | 0.6158 (7) | 0.8074 (5) | 0.6745 (3) | 0.0293 (8) | |
H79 | 0.6679 | 0.7939 | 0.6467 | 0.035* | |
C28 | 0.6542 (8) | 0.8116 (5) | 0.7187 (3) | 0.0264 (7) | |
H28 | 0.7324 | 0.8020 | 0.7209 | 0.032* | |
C96 | 0.5789 (7) | 0.8298 (5) | 0.7603 (3) | 0.0228 (6) | |
H96 | 0.6051 | 0.8321 | 0.7912 | 0.027* | |
C11 | 0.4651 (7) | 0.8445 (5) | 0.7561 (3) | 0.0220 (7) | |
H11 | 0.4129 | 0.8562 | 0.7846 | 0.026* | |
C62 | 0.4268 (6) | 0.8423 (5) | 0.7106 (3) | 0.0190 (6) | |
As12 | 0.17862 (14) | 0.67542 (7) | 0.60580 (5) | 0.0151 (4) | |
Cl12 | 0.2273 (4) | 0.75542 (15) | 0.54159 (11) | 0.0226 (9) | |
S12 | 0.3313 (3) | 0.60237 (15) | 0.59727 (12) | 0.02038 (18) | |
S29 | 0.2287 (3) | 0.69992 (14) | 0.67388 (10) | 0.01895 (17) | |
C46 | 0.4125 (6) | 0.6154 (4) | 0.6399 (3) | 0.0163 (6) | |
C80 | 0.5217 (7) | 0.5818 (5) | 0.6417 (4) | 0.0223 (7) | |
H80 | 0.5517 | 0.5531 | 0.6191 | 0.027* | |
C29 | 0.5866 (8) | 0.5895 (5) | 0.6757 (4) | 0.0244 (7) | |
H29 | 0.6609 | 0.5659 | 0.6768 | 0.029* | |
C97 | 0.5445 (8) | 0.6314 (4) | 0.7086 (4) | 0.0241 (7) | |
H97 | 0.5898 | 0.6366 | 0.7321 | 0.029* | |
C12 | 0.4367 (7) | 0.6658 (4) | 0.7071 (3) | 0.0212 (6) | |
H12 | 0.4083 | 0.6952 | 0.7291 | 0.025* | |
C63 | 0.3690 (6) | 0.6574 (4) | 0.6731 (3) | 0.0151 (5) | |
As13 | 0.14066 (14) | 0.51007 (7) | 0.51423 (5) | 0.0148 (4) | |
Cl13 | 0.1665 (4) | 0.61191 (15) | 0.50098 (13) | 0.0192 (9) | |
S13 | 0.3093 (3) | 0.46211 (14) | 0.48580 (10) | 0.01900 (12) | |
S30 | 0.1691 (3) | 0.47906 (16) | 0.59656 (10) | 0.01754 (11) | |
C47 | 0.3771 (6) | 0.4477 (5) | 0.5416 (2) | 0.0140 (4) | |
C81 | 0.4939 (6) | 0.4278 (5) | 0.5375 (3) | 0.0193 (4) | |
H81 | 0.5361 | 0.4247 | 0.5045 | 0.023* | |
C30 | 0.5476 (8) | 0.4126 (5) | 0.5814 (3) | 0.0211 (4) | |
H30 | 0.6265 | 0.3982 | 0.5788 | 0.025* | |
C98 | 0.4858 (8) | 0.4184 (5) | 0.6294 (3) | 0.0215 (4) | |
H98 | 0.5228 | 0.4076 | 0.6596 | 0.026* | |
C13 | 0.3711 (7) | 0.4397 (5) | 0.6337 (3) | 0.0176 (4) | |
H13 | 0.3300 | 0.4450 | 0.6665 | 0.021* | |
C64 | 0.3157 (6) | 0.4533 (5) | 0.5898 (3) | 0.0148 (4) | |
As14 | 0.09918 (15) | 0.33857 (7) | 0.44118 (5) | 0.0163 (4) | |
Cl14 | 0.1046 (3) | 0.44308 (15) | 0.41496 (12) | 0.0168 (9) | |
S14 | 0.2798 (3) | 0.29827 (14) | 0.42480 (10) | 0.01900 (12) | |
S31 | 0.1066 (3) | 0.32689 (15) | 0.52564 (11) | 0.01754 (11) | |
C48 | 0.3282 (6) | 0.2965 (5) | 0.4839 (3) | 0.0140 (4) | |
C82 | 0.4431 (7) | 0.2840 (5) | 0.4869 (3) | 0.0193 (4) | |
H82 | 0.4949 | 0.2789 | 0.4566 | 0.023* | |
C31 | 0.4814 (8) | 0.2793 (5) | 0.5331 (3) | 0.0211 (4) | |
H31 | 0.5597 | 0.2705 | 0.5350 | 0.025* | |
C99 | 0.4060 (7) | 0.2872 (5) | 0.5774 (3) | 0.0215 (4) | |
H99 | 0.4334 | 0.2825 | 0.6096 | 0.026* | |
C14 | 0.2927 (7) | 0.3017 (5) | 0.5754 (3) | 0.0176 (4) | |
H14 | 0.2419 | 0.3080 | 0.6057 | 0.021* | |
C65 | 0.2526 (5) | 0.3070 (5) | 0.5283 (3) | 0.0148 (4) | |
As15 | 0.01433 (14) | 0.14846 (7) | 0.41655 (5) | 0.0228 (4) | |
Cl15 | 0.0522 (4) | 0.22985 (16) | 0.35114 (12) | 0.0249 (9) | |
S15 | 0.1745 (2) | 0.08188 (11) | 0.41346 (9) | 0.02038 (18) | |
S32 | 0.0475 (3) | 0.18064 (13) | 0.48457 (9) | 0.01895 (17) | |
C49 | 0.2440 (6) | 0.1007 (4) | 0.4582 (3) | 0.0163 (6) | |
C83 | 0.3556 (6) | 0.0723 (4) | 0.4629 (3) | 0.0223 (7) | |
H83 | 0.3953 | 0.0450 | 0.4404 | 0.027* | |
C32 | 0.4080 (7) | 0.0839 (4) | 0.5003 (3) | 0.0244 (7) | |
H32 | 0.4836 | 0.0640 | 0.5039 | 0.029* | |
C100 | 0.3507 (8) | 0.1245 (5) | 0.5328 (4) | 0.0241 (7) | |
H100 | 0.3876 | 0.1326 | 0.5583 | 0.029* | |
C15 | 0.2406 (7) | 0.1532 (5) | 0.5282 (4) | 0.0212 (6) | |
H15 | 0.2014 | 0.1799 | 0.5513 | 0.025* | |
C66 | 0.1868 (6) | 0.1432 (4) | 0.4902 (3) | 0.0151 (5) |
U11 | U22 | U33 | U12 | U13 | U23 | |
As5 | 0.0140 (9) | 0.0213 (8) | 0.0229 (7) | −0.0036 (7) | −0.0025 (6) | −0.0095 (6) |
Cl5 | 0.028 (3) | 0.0199 (17) | 0.0277 (16) | 0.0003 (16) | 0.0014 (15) | −0.0030 (13) |
S5 | 0.0230 (4) | 0.0190 (4) | 0.0210 (4) | 0.0021 (3) | −0.0075 (3) | −0.0104 (3) |
S22 | 0.0190 (4) | 0.0203 (4) | 0.0187 (4) | −0.0022 (3) | −0.0001 (3) | −0.0095 (3) |
C39 | 0.0206 (12) | 0.0162 (15) | 0.0118 (14) | −0.0052 (10) | −0.0025 (10) | −0.0003 (10) |
C73 | 0.0218 (14) | 0.0245 (18) | 0.0160 (15) | 0.0010 (12) | 0.0000 (11) | −0.0025 (12) |
C22 | 0.0182 (15) | 0.0294 (19) | 0.0209 (16) | −0.0045 (13) | −0.0027 (11) | 0.0047 (12) |
C90 | 0.0231 (15) | 0.033 (2) | 0.0182 (15) | −0.0115 (14) | −0.0077 (12) | 0.0002 (13) |
C5 | 0.0265 (14) | 0.0250 (18) | 0.0153 (15) | −0.0086 (13) | −0.0020 (12) | −0.0075 (13) |
C56 | 0.0161 (12) | 0.0159 (15) | 0.0135 (14) | −0.0053 (10) | −0.0008 (10) | −0.0018 (11) |
As6 | 0.0159 (9) | 0.0189 (8) | 0.0294 (7) | −0.0037 (7) | −0.0070 (6) | −0.0082 (6) |
Cl6 | 0.018 (2) | 0.0158 (15) | 0.0165 (16) | −0.0007 (15) | −0.0018 (15) | −0.0037 (12) |
S6 | 0.0193 (3) | 0.0214 (3) | 0.0165 (3) | −0.0007 (2) | −0.0016 (2) | −0.0077 (2) |
S23 | 0.0140 (2) | 0.0211 (3) | 0.0164 (2) | −0.0026 (2) | −0.00059 (19) | −0.0033 (2) |
C40 | 0.0171 (7) | 0.0080 (9) | 0.0163 (8) | −0.0022 (7) | −0.0021 (6) | −0.0015 (7) |
C74 | 0.0164 (8) | 0.0178 (10) | 0.0225 (9) | −0.0035 (8) | 0.0023 (7) | −0.0047 (8) |
C23 | 0.0129 (9) | 0.0202 (11) | 0.0294 (10) | −0.0036 (9) | −0.0036 (7) | −0.0025 (9) |
C91 | 0.0217 (9) | 0.0213 (12) | 0.0218 (9) | −0.0048 (9) | −0.0093 (7) | 0.0003 (9) |
C6 | 0.0194 (8) | 0.0164 (10) | 0.0164 (9) | −0.0045 (8) | −0.0013 (7) | −0.0017 (8) |
C57 | 0.0146 (8) | 0.0120 (10) | 0.0182 (8) | −0.0032 (8) | −0.0025 (6) | −0.0029 (8) |
As16 | 0.0184 (9) | 0.0181 (8) | 0.0538 (9) | −0.0015 (7) | −0.0150 (7) | −0.0095 (6) |
Cl16 | 0.024 (2) | 0.0214 (15) | 0.0231 (16) | 0.0000 (15) | −0.0028 (15) | 0.0052 (12) |
S16 | 0.0260 (5) | 0.0301 (5) | 0.0478 (7) | 0.0064 (4) | −0.0152 (5) | −0.0262 (5) |
S33 | 0.0158 (4) | 0.0341 (5) | 0.0171 (4) | 0.0001 (4) | −0.0014 (3) | 0.0043 (3) |
C50 | 0.0201 (12) | 0.0141 (14) | 0.0317 (16) | −0.0021 (11) | −0.0073 (11) | −0.0086 (13) |
C84 | 0.0202 (14) | 0.0289 (19) | 0.044 (2) | 0.0024 (14) | −0.0056 (13) | −0.0235 (17) |
C33 | 0.0160 (14) | 0.0237 (17) | 0.0413 (19) | −0.0018 (13) | −0.0077 (12) | −0.0092 (14) |
C101 | 0.0246 (14) | 0.0211 (17) | 0.0232 (15) | −0.0075 (13) | −0.0072 (11) | 0.0003 (12) |
C16 | 0.0246 (13) | 0.0195 (18) | 0.0169 (13) | −0.0028 (13) | −0.0018 (10) | 0.0039 (12) |
C67 | 0.0162 (12) | 0.0175 (15) | 0.0193 (13) | −0.0038 (11) | −0.0010 (9) | 0.0039 (11) |
As1 | 0.0206 (9) | 0.0152 (7) | 0.0289 (7) | −0.0018 (7) | −0.0098 (6) | −0.0060 (5) |
Cl1 | 0.026 (3) | 0.0301 (17) | 0.0180 (15) | 0.0027 (16) | −0.0024 (16) | 0.0026 (13) |
S1 | 0.0260 (5) | 0.0301 (5) | 0.0478 (7) | 0.0064 (4) | −0.0152 (5) | −0.0262 (5) |
S18 | 0.0158 (4) | 0.0341 (5) | 0.0171 (4) | 0.0001 (4) | −0.0014 (3) | 0.0043 (3) |
C35 | 0.0201 (12) | 0.0141 (14) | 0.0317 (16) | −0.0021 (11) | −0.0073 (11) | −0.0086 (13) |
C69 | 0.0202 (14) | 0.0289 (19) | 0.044 (2) | 0.0024 (14) | −0.0056 (13) | −0.0235 (17) |
C18 | 0.0160 (14) | 0.0237 (17) | 0.0413 (19) | −0.0018 (13) | −0.0077 (12) | −0.0092 (14) |
C86 | 0.0246 (14) | 0.0211 (17) | 0.0232 (15) | −0.0075 (13) | −0.0072 (11) | 0.0003 (12) |
C1 | 0.0246 (13) | 0.0195 (18) | 0.0169 (13) | −0.0028 (13) | −0.0018 (10) | 0.0039 (12) |
C52 | 0.0162 (12) | 0.0175 (15) | 0.0193 (13) | −0.0038 (11) | −0.0010 (9) | 0.0039 (11) |
As2 | 0.0135 (9) | 0.0165 (8) | 0.0152 (7) | −0.0028 (7) | −0.0036 (6) | −0.0054 (6) |
Cl2 | 0.026 (2) | 0.0248 (16) | 0.0178 (14) | −0.0006 (15) | 0.0001 (14) | 0.0041 (12) |
S2 | 0.0230 (4) | 0.0190 (4) | 0.0210 (4) | 0.0021 (3) | −0.0075 (3) | −0.0104 (3) |
S19 | 0.0190 (4) | 0.0203 (4) | 0.0187 (4) | −0.0022 (3) | −0.0001 (3) | −0.0095 (3) |
C36 | 0.0206 (12) | 0.0162 (15) | 0.0118 (14) | −0.0052 (10) | −0.0025 (10) | −0.0003 (10) |
C70 | 0.0218 (14) | 0.0245 (18) | 0.0160 (15) | 0.0010 (12) | 0.0000 (11) | −0.0025 (12) |
C19 | 0.0182 (15) | 0.0294 (19) | 0.0209 (16) | −0.0045 (13) | −0.0027 (11) | 0.0047 (12) |
C87 | 0.0231 (15) | 0.033 (2) | 0.0182 (15) | −0.0115 (14) | −0.0077 (12) | 0.0002 (13) |
C2 | 0.0265 (14) | 0.0250 (18) | 0.0153 (15) | −0.0086 (13) | −0.0020 (12) | −0.0075 (13) |
C53 | 0.0161 (12) | 0.0159 (15) | 0.0135 (14) | −0.0053 (10) | −0.0008 (10) | −0.0018 (11) |
As3 | 0.0140 (10) | 0.0179 (9) | 0.0171 (7) | −0.0043 (7) | −0.0034 (6) | −0.0069 (6) |
Cl3 | 0.019 (3) | 0.0168 (16) | 0.0154 (16) | −0.0020 (16) | −0.0031 (16) | −0.0026 (13) |
S3 | 0.0193 (3) | 0.0214 (3) | 0.0165 (3) | −0.0007 (2) | −0.0016 (2) | −0.0077 (2) |
S20 | 0.0140 (2) | 0.0211 (3) | 0.0164 (2) | −0.0026 (2) | −0.00059 (19) | −0.0033 (2) |
C37 | 0.0171 (7) | 0.0080 (9) | 0.0163 (8) | −0.0022 (7) | −0.0021 (6) | −0.0015 (7) |
C71 | 0.0164 (8) | 0.0178 (10) | 0.0225 (9) | −0.0035 (8) | 0.0023 (7) | −0.0047 (8) |
C20 | 0.0129 (9) | 0.0202 (11) | 0.0294 (10) | −0.0036 (9) | −0.0036 (7) | −0.0025 (9) |
C88 | 0.0217 (9) | 0.0213 (12) | 0.0218 (9) | −0.0048 (9) | −0.0093 (7) | 0.0003 (9) |
C3 | 0.0194 (8) | 0.0164 (10) | 0.0164 (9) | −0.0045 (8) | −0.0013 (7) | −0.0017 (8) |
C54 | 0.0146 (8) | 0.0120 (10) | 0.0182 (8) | −0.0032 (8) | −0.0025 (6) | −0.0029 (8) |
As4 | 0.0151 (10) | 0.0222 (8) | 0.0171 (7) | −0.0032 (7) | −0.0036 (6) | −0.0080 (6) |
Cl4 | 0.025 (3) | 0.0228 (16) | 0.0181 (16) | −0.0046 (16) | −0.0046 (16) | −0.0007 (13) |
S4 | 0.0193 (3) | 0.0214 (3) | 0.0165 (3) | −0.0007 (2) | −0.0016 (2) | −0.0077 (2) |
S21 | 0.0140 (2) | 0.0211 (3) | 0.0164 (2) | −0.0026 (2) | −0.00059 (19) | −0.0033 (2) |
C38 | 0.0171 (7) | 0.0080 (9) | 0.0163 (8) | −0.0022 (7) | −0.0021 (6) | −0.0015 (7) |
C72 | 0.0164 (8) | 0.0178 (10) | 0.0225 (9) | −0.0035 (8) | 0.0023 (7) | −0.0047 (8) |
C21 | 0.0129 (9) | 0.0202 (11) | 0.0294 (10) | −0.0036 (9) | −0.0036 (7) | −0.0025 (9) |
C89 | 0.0217 (9) | 0.0213 (12) | 0.0218 (9) | −0.0048 (9) | −0.0093 (7) | 0.0003 (9) |
C4 | 0.0194 (8) | 0.0164 (10) | 0.0164 (9) | −0.0045 (8) | −0.0013 (7) | −0.0017 (8) |
C55 | 0.0146 (8) | 0.0120 (10) | 0.0182 (8) | −0.0032 (8) | −0.0025 (6) | −0.0029 (8) |
As7 | 0.0156 (10) | 0.0164 (9) | 0.0162 (7) | −0.0006 (8) | −0.0045 (7) | −0.0059 (6) |
Cl7 | 0.023 (3) | 0.0155 (16) | 0.0229 (16) | 0.0008 (16) | −0.0050 (16) | −0.0080 (13) |
S7 | 0.0193 (3) | 0.0214 (3) | 0.0165 (3) | −0.0007 (2) | −0.0016 (2) | −0.0077 (2) |
S24 | 0.0140 (2) | 0.0211 (3) | 0.0164 (2) | −0.0026 (2) | −0.00059 (19) | −0.0033 (2) |
C41 | 0.0171 (7) | 0.0080 (9) | 0.0163 (8) | −0.0022 (7) | −0.0021 (6) | −0.0015 (7) |
C75 | 0.0164 (8) | 0.0178 (10) | 0.0225 (9) | −0.0035 (8) | 0.0023 (7) | −0.0047 (8) |
C24 | 0.0129 (9) | 0.0202 (11) | 0.0294 (10) | −0.0036 (9) | −0.0036 (7) | −0.0025 (9) |
C92 | 0.0217 (9) | 0.0213 (12) | 0.0218 (9) | −0.0048 (9) | −0.0093 (7) | 0.0003 (9) |
C7 | 0.0194 (8) | 0.0164 (10) | 0.0164 (9) | −0.0045 (8) | −0.0013 (7) | −0.0017 (8) |
C58 | 0.0146 (8) | 0.0120 (10) | 0.0182 (8) | −0.0032 (8) | −0.0025 (6) | −0.0029 (8) |
As10 | 0.0163 (10) | 0.0182 (9) | 0.0210 (7) | −0.0021 (8) | −0.0071 (7) | −0.0043 (6) |
Cl10 | 0.023 (3) | 0.0177 (16) | 0.0281 (17) | −0.0006 (16) | −0.0023 (16) | −0.0042 (13) |
S10 | 0.0193 (3) | 0.0214 (3) | 0.0165 (3) | −0.0007 (2) | −0.0016 (2) | −0.0077 (2) |
S27 | 0.0140 (2) | 0.0211 (3) | 0.0164 (2) | −0.0026 (2) | −0.00059 (19) | −0.0033 (2) |
C44 | 0.0171 (7) | 0.0080 (9) | 0.0163 (8) | −0.0022 (7) | −0.0021 (6) | −0.0015 (7) |
C78 | 0.0164 (8) | 0.0178 (10) | 0.0225 (9) | −0.0035 (8) | 0.0023 (7) | −0.0047 (8) |
C27 | 0.0129 (9) | 0.0202 (11) | 0.0294 (10) | −0.0036 (9) | −0.0036 (7) | −0.0025 (9) |
C95 | 0.0217 (9) | 0.0213 (12) | 0.0218 (9) | −0.0048 (9) | −0.0093 (7) | 0.0003 (9) |
C10 | 0.0194 (8) | 0.0164 (10) | 0.0164 (9) | −0.0045 (8) | −0.0013 (7) | −0.0017 (8) |
C61 | 0.0146 (8) | 0.0120 (10) | 0.0182 (8) | −0.0032 (8) | −0.0025 (6) | −0.0029 (8) |
As17 | 0.0176 (10) | 0.0198 (9) | 0.0189 (7) | −0.0026 (8) | −0.0067 (7) | −0.0072 (6) |
Cl17 | 0.018 (2) | 0.0212 (16) | 0.0335 (17) | −0.0015 (16) | −0.0049 (16) | −0.0044 (13) |
S17 | 0.0193 (3) | 0.0214 (3) | 0.0165 (3) | −0.0007 (2) | −0.0016 (2) | −0.0077 (2) |
S34 | 0.0140 (2) | 0.0211 (3) | 0.0164 (2) | −0.0026 (2) | −0.00059 (19) | −0.0033 (2) |
C51 | 0.0171 (7) | 0.0080 (9) | 0.0163 (8) | −0.0022 (7) | −0.0021 (6) | −0.0015 (7) |
C85 | 0.0164 (8) | 0.0178 (10) | 0.0225 (9) | −0.0035 (8) | 0.0023 (7) | −0.0047 (8) |
C34 | 0.0129 (9) | 0.0202 (11) | 0.0294 (10) | −0.0036 (9) | −0.0036 (7) | −0.0025 (9) |
C102 | 0.0217 (9) | 0.0213 (12) | 0.0218 (9) | −0.0048 (9) | −0.0093 (7) | 0.0003 (9) |
C17 | 0.0194 (8) | 0.0164 (10) | 0.0164 (9) | −0.0045 (8) | −0.0013 (7) | −0.0017 (8) |
C68 | 0.0146 (8) | 0.0120 (10) | 0.0182 (8) | −0.0032 (8) | −0.0025 (6) | −0.0029 (8) |
As8 | 0.0240 (9) | 0.0188 (8) | 0.0398 (8) | −0.0043 (7) | −0.0162 (6) | −0.0027 (6) |
Cl8 | 0.032 (3) | 0.0323 (19) | 0.0131 (15) | 0.0027 (17) | 0.0004 (16) | 0.0005 (13) |
S8 | 0.0260 (5) | 0.0301 (5) | 0.0478 (7) | 0.0064 (4) | −0.0152 (5) | −0.0262 (5) |
S25 | 0.0158 (4) | 0.0341 (5) | 0.0171 (4) | 0.0001 (4) | −0.0014 (3) | 0.0043 (3) |
C42 | 0.0201 (12) | 0.0141 (14) | 0.0317 (16) | −0.0021 (11) | −0.0073 (11) | −0.0086 (13) |
C76 | 0.0202 (14) | 0.0289 (19) | 0.044 (2) | 0.0024 (14) | −0.0056 (13) | −0.0235 (17) |
C25 | 0.0160 (14) | 0.0237 (17) | 0.0413 (19) | −0.0018 (13) | −0.0077 (12) | −0.0092 (14) |
C93 | 0.0246 (14) | 0.0211 (17) | 0.0232 (15) | −0.0075 (13) | −0.0072 (11) | 0.0003 (12) |
C8 | 0.0246 (13) | 0.0195 (18) | 0.0169 (13) | −0.0028 (13) | −0.0018 (10) | 0.0039 (12) |
C59 | 0.0162 (12) | 0.0175 (15) | 0.0193 (13) | −0.0038 (11) | −0.0010 (9) | 0.0039 (11) |
As9 | 0.0162 (9) | 0.0210 (9) | 0.0334 (7) | −0.0022 (7) | −0.0075 (6) | −0.0107 (6) |
Cl9 | 0.026 (2) | 0.0370 (18) | 0.0216 (15) | 0.0014 (16) | −0.0026 (15) | 0.0084 (13) |
S9 | 0.0260 (5) | 0.0301 (5) | 0.0478 (7) | 0.0064 (4) | −0.0152 (5) | −0.0262 (5) |
S26 | 0.0158 (4) | 0.0341 (5) | 0.0171 (4) | 0.0001 (4) | −0.0014 (3) | 0.0043 (3) |
C43 | 0.0201 (12) | 0.0141 (14) | 0.0317 (16) | −0.0021 (11) | −0.0073 (11) | −0.0086 (13) |
C77 | 0.0202 (14) | 0.0289 (19) | 0.044 (2) | 0.0024 (14) | −0.0056 (13) | −0.0235 (17) |
C26 | 0.0160 (14) | 0.0237 (17) | 0.0413 (19) | −0.0018 (13) | −0.0077 (12) | −0.0092 (14) |
C94 | 0.0246 (14) | 0.0211 (17) | 0.0232 (15) | −0.0075 (13) | −0.0072 (11) | 0.0003 (12) |
C9 | 0.0246 (13) | 0.0195 (18) | 0.0169 (13) | −0.0028 (13) | −0.0018 (10) | 0.0039 (12) |
C60 | 0.0162 (12) | 0.0175 (15) | 0.0193 (13) | −0.0038 (11) | −0.0010 (9) | 0.0039 (11) |
As11 | 0.0170 (10) | 0.0211 (8) | 0.0159 (6) | −0.0038 (7) | −0.0028 (6) | −0.0074 (5) |
Cl11 | 0.028 (3) | 0.0331 (18) | 0.0217 (16) | −0.0107 (17) | −0.0076 (16) | 0.0057 (13) |
S11 | 0.0260 (5) | 0.0301 (5) | 0.0478 (7) | 0.0064 (4) | −0.0152 (5) | −0.0262 (5) |
S28 | 0.0158 (4) | 0.0341 (5) | 0.0171 (4) | 0.0001 (4) | −0.0014 (3) | 0.0043 (3) |
C45 | 0.0201 (12) | 0.0141 (14) | 0.0317 (16) | −0.0021 (11) | −0.0073 (11) | −0.0086 (13) |
C79 | 0.0202 (14) | 0.0289 (19) | 0.044 (2) | 0.0024 (14) | −0.0056 (13) | −0.0235 (17) |
C28 | 0.0160 (14) | 0.0237 (17) | 0.0413 (19) | −0.0018 (13) | −0.0077 (12) | −0.0092 (14) |
C96 | 0.0246 (14) | 0.0211 (17) | 0.0232 (15) | −0.0075 (13) | −0.0072 (11) | 0.0003 (12) |
C11 | 0.0246 (13) | 0.0195 (18) | 0.0169 (13) | −0.0028 (13) | −0.0018 (10) | 0.0039 (12) |
C62 | 0.0162 (12) | 0.0175 (15) | 0.0193 (13) | −0.0038 (11) | −0.0010 (9) | 0.0039 (11) |
As12 | 0.0143 (10) | 0.0168 (8) | 0.0153 (7) | −0.0026 (7) | −0.0022 (6) | −0.0055 (6) |
Cl12 | 0.025 (2) | 0.0191 (16) | 0.0203 (14) | −0.0013 (16) | −0.0032 (14) | −0.0012 (12) |
S12 | 0.0230 (4) | 0.0190 (4) | 0.0210 (4) | 0.0021 (3) | −0.0075 (3) | −0.0104 (3) |
S29 | 0.0190 (4) | 0.0203 (4) | 0.0187 (4) | −0.0022 (3) | −0.0001 (3) | −0.0095 (3) |
C46 | 0.0206 (12) | 0.0162 (15) | 0.0118 (14) | −0.0052 (10) | −0.0025 (10) | −0.0003 (10) |
C80 | 0.0218 (14) | 0.0245 (18) | 0.0160 (15) | 0.0010 (12) | 0.0000 (11) | −0.0025 (12) |
C29 | 0.0182 (15) | 0.0294 (19) | 0.0209 (16) | −0.0045 (13) | −0.0027 (11) | 0.0047 (12) |
C97 | 0.0231 (15) | 0.033 (2) | 0.0182 (15) | −0.0115 (14) | −0.0077 (12) | 0.0002 (13) |
C12 | 0.0265 (14) | 0.0250 (18) | 0.0153 (15) | −0.0086 (13) | −0.0020 (12) | −0.0075 (13) |
C63 | 0.0161 (12) | 0.0159 (15) | 0.0135 (14) | −0.0053 (10) | −0.0008 (10) | −0.0018 (11) |
As13 | 0.0143 (9) | 0.0180 (9) | 0.0137 (6) | −0.0031 (7) | −0.0017 (6) | −0.0065 (6) |
Cl13 | 0.023 (3) | 0.0170 (16) | 0.0175 (17) | −0.0034 (17) | −0.0037 (17) | −0.0025 (13) |
S13 | 0.0193 (3) | 0.0214 (3) | 0.0165 (3) | −0.0007 (2) | −0.0016 (2) | −0.0077 (2) |
S30 | 0.0140 (2) | 0.0211 (3) | 0.0164 (2) | −0.0026 (2) | −0.00059 (19) | −0.0033 (2) |
C47 | 0.0171 (7) | 0.0080 (9) | 0.0163 (8) | −0.0022 (7) | −0.0021 (6) | −0.0015 (7) |
C81 | 0.0164 (8) | 0.0178 (10) | 0.0225 (9) | −0.0035 (8) | 0.0023 (7) | −0.0047 (8) |
C30 | 0.0129 (9) | 0.0202 (11) | 0.0294 (10) | −0.0036 (9) | −0.0036 (7) | −0.0025 (9) |
C98 | 0.0217 (9) | 0.0213 (12) | 0.0218 (9) | −0.0048 (9) | −0.0093 (7) | 0.0003 (9) |
C13 | 0.0194 (8) | 0.0164 (10) | 0.0164 (9) | −0.0045 (8) | −0.0013 (7) | −0.0017 (8) |
C64 | 0.0146 (8) | 0.0120 (10) | 0.0182 (8) | −0.0032 (8) | −0.0025 (6) | −0.0029 (8) |
As14 | 0.0156 (10) | 0.0163 (8) | 0.0183 (7) | −0.0009 (8) | −0.0050 (7) | −0.0059 (6) |
Cl14 | 0.017 (2) | 0.0184 (16) | 0.0144 (15) | −0.0008 (16) | −0.0066 (15) | −0.0026 (13) |
S14 | 0.0193 (3) | 0.0214 (3) | 0.0165 (3) | −0.0007 (2) | −0.0016 (2) | −0.0077 (2) |
S31 | 0.0140 (2) | 0.0211 (3) | 0.0164 (2) | −0.0026 (2) | −0.00059 (19) | −0.0033 (2) |
C48 | 0.0171 (7) | 0.0080 (9) | 0.0163 (8) | −0.0022 (7) | −0.0021 (6) | −0.0015 (7) |
C82 | 0.0164 (8) | 0.0178 (10) | 0.0225 (9) | −0.0035 (8) | 0.0023 (7) | −0.0047 (8) |
C31 | 0.0129 (9) | 0.0202 (11) | 0.0294 (10) | −0.0036 (9) | −0.0036 (7) | −0.0025 (9) |
C99 | 0.0217 (9) | 0.0213 (12) | 0.0218 (9) | −0.0048 (9) | −0.0093 (7) | 0.0003 (9) |
C14 | 0.0194 (8) | 0.0164 (10) | 0.0164 (9) | −0.0045 (8) | −0.0013 (7) | −0.0017 (8) |
C65 | 0.0146 (8) | 0.0120 (10) | 0.0182 (8) | −0.0032 (8) | −0.0025 (6) | −0.0029 (8) |
As15 | 0.0224 (9) | 0.0168 (7) | 0.0319 (7) | −0.0023 (6) | −0.0121 (6) | −0.0055 (5) |
Cl15 | 0.023 (2) | 0.0256 (18) | 0.0223 (15) | 0.0025 (16) | 0.0008 (15) | −0.0061 (12) |
S15 | 0.0230 (4) | 0.0190 (4) | 0.0210 (4) | 0.0021 (3) | −0.0075 (3) | −0.0104 (3) |
S32 | 0.0190 (4) | 0.0203 (4) | 0.0187 (4) | −0.0022 (3) | −0.0001 (3) | −0.0095 (3) |
C49 | 0.0206 (12) | 0.0162 (15) | 0.0118 (14) | −0.0052 (10) | −0.0025 (10) | −0.0003 (10) |
C83 | 0.0218 (14) | 0.0245 (18) | 0.0160 (15) | 0.0010 (12) | 0.0000 (11) | −0.0025 (12) |
C32 | 0.0182 (15) | 0.0294 (19) | 0.0209 (16) | −0.0045 (13) | −0.0027 (11) | 0.0047 (12) |
C100 | 0.0231 (15) | 0.033 (2) | 0.0182 (15) | −0.0115 (14) | −0.0077 (12) | 0.0002 (13) |
C15 | 0.0265 (14) | 0.0250 (18) | 0.0153 (15) | −0.0086 (13) | −0.0020 (12) | −0.0075 (13) |
C66 | 0.0161 (12) | 0.0159 (15) | 0.0135 (14) | −0.0053 (10) | −0.0008 (10) | −0.0018 (11) |
As5—S5 | 2.198 (3) | C78—H78 | 0.9500 |
As5—S22 | 2.230 (3) | C27—C95 | 1.381 (7) |
As5—Cl5 | 2.279 (3) | C27—H27 | 0.9500 |
S5—C39 | 1.766 (6) | C95—C10 | 1.375 (7) |
S22—C56 | 1.762 (6) | C95—H95 | 0.9500 |
C39—C73 | 1.382 (7) | C10—C61 | 1.389 (7) |
C39—C56 | 1.413 (7) | C10—H10 | 0.9500 |
C73—C22 | 1.375 (7) | As17—S34 | 2.210 (3) |
C73—H73 | 0.9500 | As17—S17 | 2.216 (4) |
C22—C90 | 1.388 (7) | As17—Cl17 | 2.295 (3) |
C22—H22 | 0.9500 | S17—C51 | 1.775 (6) |
C90—C5 | 1.387 (7) | S34—C68 | 1.772 (6) |
C90—H90 | 0.9500 | C51—C85 | 1.393 (7) |
C5—C56 | 1.396 (7) | C51—C68 | 1.402 (7) |
C5—H5 | 0.9500 | C85—C34 | 1.390 (7) |
As6—S23 | 2.166 (3) | C85—H85 | 0.9500 |
As6—S6 | 2.218 (3) | C34—C102 | 1.381 (7) |
As6—Cl6 | 2.297 (3) | C34—H34 | 0.9500 |
S6—C40 | 1.761 (6) | C102—C17 | 1.373 (7) |
S23—C57 | 1.764 (6) | C102—H102 | 0.9500 |
C40—C57 | 1.386 (7) | C17—C68 | 1.390 (7) |
C40—C74 | 1.399 (7) | C17—H17 | 0.9500 |
C74—C23 | 1.369 (7) | As8—S25 | 2.211 (3) |
C74—H74 | 0.9500 | As8—S8 | 2.218 (3) |
C23—C91 | 1.378 (7) | As8—Cl8 | 2.287 (3) |
C23—H23 | 0.9500 | S8—C42 | 1.757 (6) |
C91—C6 | 1.381 (7) | S25—C59 | 1.763 (6) |
C91—H91 | 0.9500 | C42—C59 | 1.398 (7) |
C6—C57 | 1.390 (7) | C42—C76 | 1.402 (7) |
C6—H6 | 0.9500 | C76—C25 | 1.374 (7) |
As16—S33 | 2.202 (3) | C76—H76 | 0.9500 |
As16—S16 | 2.206 (3) | C25—C93 | 1.392 (8) |
As16—Cl16 | 2.289 (3) | C25—H25 | 0.9500 |
S16—C50 | 1.755 (6) | C93—C8 | 1.370 (8) |
S33—C67 | 1.777 (6) | C93—H93 | 0.9500 |
C50—C67 | 1.383 (7) | C8—C59 | 1.387 (7) |
C50—C84 | 1.401 (7) | C8—H8 | 0.9500 |
C84—C33 | 1.370 (7) | As9—S9 | 2.191 (3) |
C84—H84 | 0.9500 | As9—S26 | 2.236 (3) |
C33—C101 | 1.378 (7) | As9—Cl9 | 2.274 (3) |
C33—H33 | 0.9500 | S9—C43 | 1.755 (6) |
C101—C16 | 1.375 (7) | S26—C60 | 1.778 (6) |
C101—H101 | 0.9500 | C43—C60 | 1.387 (7) |
C16—C67 | 1.395 (7) | C43—C77 | 1.402 (7) |
C16—H16 | 0.9500 | C77—C26 | 1.379 (7) |
As1—S18 | 2.199 (3) | C77—H77 | 0.9500 |
As1—S1 | 2.227 (3) | C26—C94 | 1.372 (7) |
As1—Cl1 | 2.279 (3) | C26—H26 | 0.9500 |
S1—C35 | 1.772 (6) | C94—C9 | 1.387 (7) |
S18—C52 | 1.768 (6) | C94—H94 | 0.9500 |
C35—C52 | 1.394 (7) | C9—C60 | 1.390 (7) |
C35—C69 | 1.400 (7) | C9—H9 | 0.9500 |
C69—C18 | 1.382 (7) | As11—S11 | 2.209 (4) |
C69—H69 | 0.9500 | As11—S28 | 2.221 (3) |
C18—C86 | 1.383 (7) | As11—Cl11 | 2.287 (3) |
C18—H18 | 0.9500 | S11—C45 | 1.766 (6) |
C86—C1 | 1.380 (8) | S28—C62 | 1.764 (6) |
C86—H86 | 0.9500 | C45—C62 | 1.387 (7) |
C1—C52 | 1.389 (7) | C45—C79 | 1.391 (7) |
C1—H1 | 0.9500 | C79—C28 | 1.372 (7) |
As2—S19 | 2.204 (3) | C79—H79 | 0.9500 |
As2—S2 | 2.208 (3) | C28—C96 | 1.391 (7) |
As2—Cl2 | 2.285 (3) | C28—H28 | 0.9500 |
S2—C36 | 1.748 (6) | C96—C11 | 1.386 (8) |
S19—C53 | 1.776 (6) | C96—H96 | 0.9500 |
C36—C53 | 1.391 (7) | C11—C62 | 1.389 (7) |
C36—C70 | 1.400 (7) | C11—H11 | 0.9500 |
C70—C19 | 1.383 (7) | As12—S12 | 2.213 (4) |
C70—H70 | 0.9500 | As12—S29 | 2.229 (3) |
C19—C87 | 1.365 (7) | As12—Cl12 | 2.285 (3) |
C19—H19 | 0.9500 | S12—C46 | 1.750 (6) |
C87—C2 | 1.388 (8) | S29—C63 | 1.776 (6) |
C87—H87 | 0.9500 | C46—C80 | 1.390 (7) |
C2—C53 | 1.391 (7) | C46—C63 | 1.391 (7) |
C2—H2 | 0.9500 | C80—C29 | 1.371 (7) |
As3—S3 | 2.199 (4) | C80—H80 | 0.9500 |
As3—S20 | 2.205 (3) | C29—C97 | 1.383 (7) |
As3—Cl3 | 2.308 (3) | C29—H29 | 0.9500 |
S3—C37 | 1.762 (6) | C97—C12 | 1.380 (8) |
S20—C54 | 1.756 (6) | C97—H97 | 0.9500 |
C37—C71 | 1.390 (7) | C12—C63 | 1.401 (7) |
C37—C54 | 1.395 (7) | C12—H12 | 0.9500 |
C71—C20 | 1.373 (7) | As13—S30 | 2.206 (3) |
C71—H71 | 0.9500 | As13—S13 | 2.208 (3) |
C20—C88 | 1.394 (7) | As13—Cl13 | 2.312 (3) |
C20—H20 | 0.9500 | S13—C47 | 1.760 (6) |
C88—C3 | 1.378 (7) | S30—C64 | 1.761 (6) |
C88—H88 | 0.9500 | C47—C64 | 1.391 (7) |
C3—C54 | 1.390 (7) | C47—C81 | 1.402 (7) |
C3—H3 | 0.9500 | C81—C30 | 1.380 (7) |
As4—S4 | 2.207 (3) | C81—H81 | 0.9500 |
As4—S21 | 2.228 (3) | C30—C98 | 1.388 (7) |
As4—Cl4 | 2.293 (3) | C30—H30 | 0.9500 |
S4—C38 | 1.761 (6) | C98—C13 | 1.381 (8) |
S21—C55 | 1.761 (6) | C98—H98 | 0.9500 |
C38—C72 | 1.390 (7) | C13—C64 | 1.394 (7) |
C38—C55 | 1.396 (7) | C13—H13 | 0.9500 |
C72—C21 | 1.362 (7) | As14—S14 | 2.216 (4) |
C72—H72 | 0.9500 | As14—S31 | 2.219 (3) |
C21—C89 | 1.395 (7) | As14—Cl14 | 2.295 (3) |
C21—H21 | 0.9500 | S14—C48 | 1.765 (6) |
C89—C4 | 1.383 (7) | S31—C65 | 1.766 (6) |
C89—H89 | 0.9500 | C48—C82 | 1.396 (7) |
C4—C55 | 1.391 (7) | C48—C65 | 1.404 (7) |
C4—H4 | 0.9500 | C82—C31 | 1.368 (7) |
As7—S7 | 2.209 (4) | C82—H82 | 0.9500 |
As7—S24 | 2.212 (3) | C31—C99 | 1.390 (7) |
As7—Cl7 | 2.289 (3) | C31—H31 | 0.9500 |
S7—C41 | 1.760 (6) | C99—C14 | 1.370 (7) |
S24—C58 | 1.773 (6) | C99—H99 | 0.9500 |
C41—C75 | 1.392 (7) | C14—C65 | 1.397 (7) |
C41—C58 | 1.402 (7) | C14—H14 | 0.9500 |
C75—C24 | 1.389 (7) | As15—S15 | 2.190 (3) |
C75—H75 | 0.9500 | As15—S32 | 2.226 (3) |
C24—C92 | 1.386 (7) | As15—Cl15 | 2.285 (3) |
C24—H24 | 0.9500 | S15—C49 | 1.755 (6) |
C92—C7 | 1.374 (7) | S32—C66 | 1.750 (6) |
C92—H92 | 0.9500 | C49—C83 | 1.394 (7) |
C7—C58 | 1.391 (7) | C49—C66 | 1.411 (7) |
C7—H7 | 0.9500 | C83—C32 | 1.376 (7) |
As10—S10 | 2.197 (4) | C83—H83 | 0.9500 |
As10—S27 | 2.213 (3) | C32—C100 | 1.390 (7) |
As10—Cl10 | 2.296 (3) | C32—H32 | 0.9500 |
S10—C44 | 1.762 (6) | C100—C15 | 1.377 (8) |
S27—C61 | 1.758 (6) | C100—H100 | 0.9500 |
C44—C78 | 1.391 (7) | C15—C66 | 1.385 (7) |
C44—C61 | 1.403 (7) | C15—H15 | 0.9500 |
C78—C27 | 1.381 (7) | ||
S5—As5—S22 | 93.38 (13) | C78—C27—H27 | 119.8 |
S5—As5—Cl5 | 102.59 (14) | C95—C27—H27 | 119.8 |
S22—As5—Cl5 | 100.09 (13) | C10—C95—C27 | 120.2 (7) |
C39—S5—As5 | 102.1 (3) | C10—C95—H95 | 119.9 |
C56—S22—As5 | 101.1 (3) | C27—C95—H95 | 119.9 |
C73—C39—C56 | 120.9 (6) | C95—C10—C61 | 120.4 (7) |
C73—C39—S5 | 118.7 (5) | C95—C10—H10 | 119.8 |
C56—C39—S5 | 120.3 (5) | C61—C10—H10 | 119.8 |
C22—C73—C39 | 120.3 (7) | C10—C61—C44 | 119.4 (6) |
C22—C73—H73 | 119.8 | C10—C61—S27 | 119.1 (5) |
C39—C73—H73 | 119.8 | C44—C61—S27 | 121.4 (5) |
C73—C22—C90 | 119.9 (8) | S34—As17—S17 | 93.21 (14) |
C73—C22—H22 | 120.0 | S34—As17—Cl17 | 99.69 (13) |
C90—C22—H22 | 120.0 | S17—As17—Cl17 | 99.81 (14) |
C5—C90—C22 | 120.3 (7) | C51—S17—As17 | 100.9 (3) |
C5—C90—H90 | 119.8 | C68—S34—As17 | 101.1 (3) |
C22—C90—H90 | 119.8 | C85—C51—C68 | 119.7 (6) |
C90—C5—C56 | 120.7 (7) | C85—C51—S17 | 120.1 (5) |
C90—C5—H5 | 119.6 | C68—C51—S17 | 120.2 (5) |
C56—C5—H5 | 119.6 | C34—C85—C51 | 119.5 (7) |
C5—C56—C39 | 117.8 (6) | C34—C85—H85 | 120.2 |
C5—C56—S22 | 120.8 (5) | C51—C85—H85 | 120.2 |
C39—C56—S22 | 121.4 (5) | C102—C34—C85 | 120.4 (7) |
S23—As6—S6 | 93.12 (12) | C102—C34—H34 | 119.8 |
S23—As6—Cl6 | 101.30 (12) | C85—C34—H34 | 119.8 |
S6—As6—Cl6 | 100.72 (13) | C17—C102—C34 | 120.4 (7) |
C40—S6—As6 | 100.6 (2) | C17—C102—H102 | 119.8 |
C57—S23—As6 | 101.7 (2) | C34—C102—H102 | 119.8 |
C57—C40—C74 | 120.0 (6) | C102—C17—C68 | 120.2 (7) |
C57—C40—S6 | 120.3 (5) | C102—C17—H17 | 119.9 |
C74—C40—S6 | 119.6 (5) | C68—C17—H17 | 119.9 |
C23—C74—C40 | 120.3 (7) | C17—C68—C51 | 119.7 (6) |
C23—C74—H74 | 119.9 | C17—C68—S34 | 119.1 (5) |
C40—C74—H74 | 119.9 | C51—C68—S34 | 121.2 (5) |
C74—C23—C91 | 119.7 (7) | S25—As8—S8 | 93.47 (12) |
C74—C23—H23 | 120.2 | S25—As8—Cl8 | 100.65 (13) |
C91—C23—H23 | 120.2 | S8—As8—Cl8 | 99.58 (15) |
C23—C91—C6 | 120.8 (7) | C42—S8—As8 | 101.3 (3) |
C23—C91—H91 | 119.6 | C59—S25—As8 | 102.2 (3) |
C6—C91—H91 | 119.6 | C59—C42—C76 | 119.4 (6) |
C91—C6—C57 | 120.0 (7) | C59—C42—S8 | 122.1 (5) |
C91—C6—H6 | 120.0 | C76—C42—S8 | 118.4 (5) |
C57—C6—H6 | 120.0 | C25—C76—C42 | 119.8 (7) |
C40—C57—C6 | 119.1 (6) | C25—C76—H76 | 120.1 |
C40—C57—S23 | 121.0 (5) | C42—C76—H76 | 120.1 |
C6—C57—S23 | 119.9 (5) | C76—C25—C93 | 120.4 (8) |
S33—As16—S16 | 93.46 (11) | C76—C25—H25 | 119.8 |
S33—As16—Cl16 | 99.61 (13) | C93—C25—H25 | 119.8 |
S16—As16—Cl16 | 100.33 (13) | C8—C93—C25 | 120.2 (8) |
C50—S16—As16 | 101.7 (2) | C8—C93—H93 | 119.9 |
C67—S33—As16 | 100.6 (2) | C25—C93—H93 | 119.9 |
C67—C50—C84 | 120.8 (6) | C93—C8—C59 | 120.4 (7) |
C67—C50—S16 | 120.6 (5) | C93—C8—H8 | 119.8 |
C84—C50—S16 | 118.6 (5) | C59—C8—H8 | 119.8 |
C33—C84—C50 | 119.2 (7) | C8—C59—C42 | 119.8 (6) |
C33—C84—H84 | 120.4 | C8—C59—S25 | 119.9 (6) |
C50—C84—H84 | 120.4 | C42—C59—S25 | 120.3 (5) |
C84—C33—C101 | 119.9 (7) | S9—As9—S26 | 93.62 (12) |
C84—C33—H33 | 120.0 | S9—As9—Cl9 | 101.30 (14) |
C101—C33—H33 | 120.0 | S26—As9—Cl9 | 99.11 (13) |
C16—C101—C33 | 121.3 (7) | C43—S9—As9 | 101.6 (3) |
C16—C101—H101 | 119.4 | C60—S26—As9 | 100.3 (2) |
C33—C101—H101 | 119.4 | C60—C43—C77 | 119.7 (6) |
C101—C16—C67 | 119.5 (6) | C60—C43—S9 | 121.6 (5) |
C101—C16—H16 | 120.3 | C77—C43—S9 | 118.5 (5) |
C67—C16—H16 | 120.3 | C26—C77—C43 | 118.7 (7) |
C50—C67—C16 | 119.0 (6) | C26—C77—H77 | 120.6 |
C50—C67—S33 | 121.7 (5) | C43—C77—H77 | 120.6 |
C16—C67—S33 | 119.2 (5) | C94—C26—C77 | 121.0 (8) |
S18—As1—S1 | 93.33 (13) | C94—C26—H26 | 119.5 |
S18—As1—Cl1 | 101.28 (13) | C77—C26—H26 | 119.5 |
S1—As1—Cl1 | 99.61 (14) | C26—C94—C9 | 121.4 (7) |
C35—S1—As1 | 100.7 (3) | C26—C94—H94 | 119.3 |
C52—S18—As1 | 102.7 (2) | C9—C94—H94 | 119.3 |
C52—C35—C69 | 118.3 (6) | C94—C9—C60 | 117.9 (7) |
C52—C35—S1 | 122.2 (5) | C94—C9—H9 | 121.1 |
C69—C35—S1 | 119.4 (5) | C60—C9—H9 | 121.1 |
C18—C69—C35 | 120.3 (7) | C43—C60—C9 | 121.3 (6) |
C18—C69—H69 | 119.9 | C43—C60—S26 | 121.1 (5) |
C35—C69—H69 | 119.9 | C9—C60—S26 | 117.6 (5) |
C69—C18—C86 | 121.3 (8) | S11—As11—S28 | 92.82 (13) |
C69—C18—H18 | 119.3 | S11—As11—Cl11 | 100.58 (15) |
C86—C18—H18 | 119.3 | S28—As11—Cl11 | 100.51 (13) |
C1—C86—C18 | 118.4 (7) | C45—S11—As11 | 101.7 (3) |
C1—C86—H86 | 120.8 | C62—S28—As11 | 101.4 (3) |
C18—C86—H86 | 120.8 | C62—C45—C79 | 118.8 (6) |
C86—C1—C52 | 121.3 (7) | C62—C45—S11 | 120.6 (5) |
C86—C1—H1 | 119.4 | C79—C45—S11 | 120.4 (5) |
C52—C1—H1 | 119.4 | C28—C79—C45 | 121.1 (7) |
C1—C52—C35 | 120.3 (6) | C28—C79—H79 | 119.4 |
C1—C52—S18 | 119.9 (6) | C45—C79—H79 | 119.4 |
C35—C52—S18 | 119.8 (5) | C79—C28—C96 | 120.1 (8) |
S19—As2—S2 | 93.26 (13) | C79—C28—H28 | 119.9 |
S19—As2—Cl2 | 99.73 (13) | C96—C28—H28 | 119.9 |
S2—As2—Cl2 | 101.35 (14) | C11—C96—C28 | 119.2 (7) |
C36—S2—As2 | 101.6 (3) | C11—C96—H96 | 120.4 |
C53—S19—As2 | 101.3 (3) | C28—C96—H96 | 120.4 |
C53—C36—C70 | 120.3 (6) | C96—C11—C62 | 120.4 (7) |
C53—C36—S2 | 121.5 (5) | C96—C11—H11 | 119.8 |
C70—C36—S2 | 118.1 (6) | C62—C11—H11 | 119.8 |
C19—C70—C36 | 119.1 (7) | C45—C62—C11 | 120.2 (6) |
C19—C70—H70 | 120.4 | C45—C62—S28 | 121.4 (5) |
C36—C70—H70 | 120.4 | C11—C62—S28 | 118.4 (6) |
C87—C19—C70 | 120.4 (8) | S12—As12—S29 | 93.23 (14) |
C87—C19—H19 | 119.8 | S12—As12—Cl12 | 100.16 (14) |
C70—C19—H19 | 119.8 | S29—As12—Cl12 | 99.98 (13) |
C19—C87—C2 | 121.4 (8) | C46—S12—As12 | 101.9 (3) |
C19—C87—H87 | 119.3 | C63—S29—As12 | 100.7 (3) |
C2—C87—H87 | 119.3 | C80—C46—C63 | 119.4 (6) |
C87—C2—C53 | 119.1 (7) | C80—C46—S12 | 119.1 (6) |
C87—C2—H2 | 120.5 | C63—C46—S12 | 121.4 (5) |
C53—C2—H2 | 120.5 | C29—C80—C46 | 120.7 (7) |
C2—C53—C36 | 119.7 (6) | C29—C80—H80 | 119.7 |
C2—C53—S19 | 119.8 (6) | C46—C80—H80 | 119.7 |
C36—C53—S19 | 120.5 (5) | C80—C29—C97 | 120.4 (8) |
S3—As3—S20 | 93.04 (14) | C80—C29—H29 | 119.8 |
S3—As3—Cl3 | 101.28 (14) | C97—C29—H29 | 119.8 |
S20—As3—Cl3 | 99.30 (13) | C12—C97—C29 | 119.8 (8) |
C37—S3—As3 | 100.9 (3) | C12—C97—H97 | 120.1 |
C54—S20—As3 | 100.5 (3) | C29—C97—H97 | 120.1 |
C71—C37—C54 | 120.6 (6) | C97—C12—C63 | 120.2 (7) |
C71—C37—S3 | 119.6 (5) | C97—C12—H12 | 119.9 |
C54—C37—S3 | 119.8 (5) | C63—C12—H12 | 119.9 |
C20—C71—C37 | 119.8 (7) | C46—C63—C12 | 119.4 (6) |
C20—C71—H71 | 120.1 | C46—C63—S29 | 121.3 (5) |
C37—C71—H71 | 120.1 | C12—C63—S29 | 119.2 (5) |
C71—C20—C88 | 120.0 (7) | S30—As13—S13 | 93.23 (13) |
C71—C20—H20 | 120.0 | S30—As13—Cl13 | 99.13 (13) |
C88—C20—H20 | 120.0 | S13—As13—Cl13 | 101.13 (14) |
C3—C88—C20 | 120.5 (7) | C47—S13—As13 | 100.7 (3) |
C3—C88—H88 | 119.8 | C64—S30—As13 | 100.7 (3) |
C20—C88—H88 | 119.8 | C64—C47—C81 | 119.9 (6) |
C88—C3—C54 | 120.1 (7) | C64—C47—S13 | 120.7 (5) |
C88—C3—H3 | 120.0 | C81—C47—S13 | 119.4 (5) |
C54—C3—H3 | 120.0 | C30—C81—C47 | 120.1 (7) |
C3—C54—C37 | 119.1 (6) | C30—C81—H81 | 119.9 |
C3—C54—S20 | 119.2 (6) | C47—C81—H81 | 119.9 |
C37—C54—S20 | 121.7 (5) | C81—C30—C98 | 119.7 (8) |
S4—As4—S21 | 92.58 (13) | C81—C30—H30 | 120.1 |
S4—As4—Cl4 | 100.41 (14) | C98—C30—H30 | 120.1 |
S21—As4—Cl4 | 99.86 (13) | C13—C98—C30 | 120.7 (8) |
C38—S4—As4 | 101.8 (3) | C13—C98—H98 | 119.6 |
C55—S21—As4 | 101.6 (3) | C30—C98—H98 | 119.6 |
C72—C38—C55 | 119.8 (6) | C98—C13—C64 | 120.0 (7) |
C72—C38—S4 | 119.2 (5) | C98—C13—H13 | 120.0 |
C55—C38—S4 | 120.8 (5) | C64—C13—H13 | 120.0 |
C21—C72—C38 | 119.8 (7) | C47—C64—C13 | 119.6 (6) |
C21—C72—H72 | 120.1 | C47—C64—S30 | 121.4 (5) |
C38—C72—H72 | 120.1 | C13—C64—S30 | 119.0 (6) |
C72—C21—C89 | 121.1 (8) | S14—As14—S31 | 93.17 (13) |
C72—C21—H21 | 119.5 | S14—As14—Cl14 | 99.51 (14) |
C89—C21—H21 | 119.5 | S31—As14—Cl14 | 99.80 (13) |
C4—C89—C21 | 119.5 (7) | C48—S14—As14 | 101.5 (3) |
C4—C89—H89 | 120.2 | C65—S31—As14 | 101.6 (3) |
C21—C89—H89 | 120.2 | C82—C48—C65 | 119.2 (6) |
C89—C4—C55 | 119.8 (7) | C82—C48—S14 | 119.9 (5) |
C89—C4—H4 | 120.1 | C65—C48—S14 | 121.0 (5) |
C55—C4—H4 | 120.1 | C31—C82—C48 | 120.3 (7) |
C4—C55—C38 | 119.9 (6) | C31—C82—H82 | 119.8 |
C4—C55—S21 | 119.2 (5) | C48—C82—H82 | 119.8 |
C38—C55—S21 | 120.9 (5) | C82—C31—C99 | 120.1 (8) |
S7—As7—S24 | 93.10 (14) | C82—C31—H31 | 119.9 |
S7—As7—Cl7 | 99.78 (15) | C99—C31—H31 | 119.9 |
S24—As7—Cl7 | 99.91 (13) | C14—C99—C31 | 120.9 (7) |
C41—S7—As7 | 101.3 (3) | C14—C99—H99 | 119.5 |
C58—S24—As7 | 101.6 (3) | C31—C99—H99 | 119.5 |
C75—C41—C58 | 118.2 (6) | C99—C14—C65 | 119.4 (7) |
C75—C41—S7 | 120.4 (5) | C99—C14—H14 | 120.3 |
C58—C41—S7 | 121.4 (5) | C65—C14—H14 | 120.3 |
C24—C75—C41 | 120.2 (7) | C14—C65—C48 | 119.9 (6) |
C24—C75—H75 | 119.9 | C14—C65—S31 | 119.2 (5) |
C41—C75—H75 | 119.9 | C48—C65—S31 | 120.9 (5) |
C92—C24—C75 | 120.4 (7) | S15—As15—S32 | 92.88 (12) |
C92—C24—H24 | 119.8 | S15—As15—Cl15 | 101.80 (13) |
C75—C24—H24 | 119.8 | S32—As15—Cl15 | 100.33 (13) |
C7—C92—C24 | 120.4 (7) | C49—S15—As15 | 102.8 (3) |
C7—C92—H92 | 119.8 | C66—S32—As15 | 101.9 (2) |
C24—C92—H92 | 119.8 | C83—C49—C66 | 119.9 (6) |
C92—C7—C58 | 119.2 (7) | C83—C49—S15 | 119.8 (5) |
C92—C7—H7 | 120.4 | C66—C49—S15 | 120.4 (5) |
C58—C7—H7 | 120.4 | C32—C83—C49 | 119.8 (7) |
C7—C58—C41 | 121.4 (6) | C32—C83—H83 | 120.1 |
C7—C58—S24 | 118.4 (5) | C49—C83—H83 | 120.1 |
C41—C58—S24 | 120.2 (5) | C83—C32—C100 | 120.3 (8) |
S10—As10—S27 | 92.91 (14) | C83—C32—H32 | 119.9 |
S10—As10—Cl10 | 100.81 (14) | C100—C32—H32 | 119.9 |
S27—As10—Cl10 | 99.32 (14) | C15—C100—C32 | 120.4 (8) |
C44—S10—As10 | 101.0 (3) | C15—C100—H100 | 119.8 |
C61—S27—As10 | 100.7 (3) | C32—C100—H100 | 119.8 |
C78—C44—C61 | 119.5 (6) | C100—C15—C66 | 120.3 (7) |
C78—C44—S10 | 120.5 (5) | C100—C15—H15 | 119.8 |
C61—C44—S10 | 119.7 (5) | C66—C15—H15 | 119.8 |
C27—C78—C44 | 120.1 (7) | C15—C66—C49 | 119.2 (6) |
C27—C78—H78 | 120.0 | C15—C66—S32 | 119.7 (5) |
C44—C78—H78 | 120.0 | C49—C66—S32 | 121.0 (5) |
C78—C27—C95 | 120.3 (7) | ||
S22—As5—S5—C39 | −11.5 (3) | C27—C95—C10—C61 | 2.2 (15) |
Cl5—As5—S5—C39 | 89.6 (3) | C95—C10—C61—C44 | −2.8 (15) |
S5—As5—S22—C56 | 10.3 (4) | C95—C10—C61—S27 | 179.8 (8) |
Cl5—As5—S22—C56 | −93.2 (4) | C78—C44—C61—C10 | 2.2 (15) |
As5—S5—C39—C73 | −173.1 (7) | S10—C44—C61—C10 | 175.9 (8) |
As5—S5—C39—C56 | 10.9 (9) | C78—C44—C61—S27 | 179.5 (8) |
C56—C39—C73—C22 | −0.4 (15) | S10—C44—C61—S27 | −6.8 (12) |
S5—C39—C73—C22 | −176.4 (8) | As10—S27—C61—C10 | 168.6 (8) |
C39—C73—C22—C90 | 1.2 (15) | As10—S27—C61—C44 | −8.7 (9) |
C73—C22—C90—C5 | −1.7 (16) | S34—As17—S17—C51 | −16.2 (3) |
C22—C90—C5—C56 | 1.3 (17) | Cl17—As17—S17—C51 | 84.2 (4) |
C90—C5—C56—C39 | −0.4 (16) | S17—As17—S34—C68 | 14.2 (3) |
C90—C5—C56—S22 | 178.6 (9) | Cl17—As17—S34—C68 | −86.3 (3) |
C73—C39—C56—C5 | −0.1 (15) | As17—S17—C51—C85 | −166.2 (8) |
S5—C39—C56—C5 | 175.9 (8) | As17—S17—C51—C68 | 15.7 (8) |
C73—C39—C56—S22 | −179.0 (8) | C68—C51—C85—C34 | 2.9 (15) |
S5—C39—C56—S22 | −3.1 (12) | S17—C51—C85—C34 | −175.3 (7) |
As5—S22—C56—C5 | 174.6 (8) | C51—C85—C34—C102 | −1.6 (14) |
As5—S22—C56—C39 | −6.4 (9) | C85—C34—C102—C17 | −0.1 (14) |
S23—As6—S6—C40 | −15.9 (3) | C34—C102—C17—C68 | 0.4 (14) |
Cl6—As6—S6—C40 | 86.2 (3) | C102—C17—C68—C51 | 0.9 (14) |
S6—As6—S23—C57 | 14.8 (4) | C102—C17—C68—S34 | −178.3 (7) |
Cl6—As6—S23—C57 | −86.8 (4) | C85—C51—C68—C17 | −2.6 (14) |
As6—S6—C40—C57 | 14.1 (9) | S17—C51—C68—C17 | 175.6 (7) |
As6—S6—C40—C74 | −169.1 (8) | C85—C51—C68—S34 | 176.7 (8) |
C57—C40—C74—C23 | 0.3 (15) | S17—C51—C68—S34 | −5.2 (12) |
S6—C40—C74—C23 | −176.5 (8) | As17—S34—C68—C17 | 170.8 (7) |
C40—C74—C23—C91 | −0.1 (16) | As17—S34—C68—C51 | −8.5 (9) |
C74—C23—C91—C6 | 0.5 (17) | S25—As8—S8—C42 | −6.8 (3) |
C23—C91—C6—C57 | −1.1 (17) | Cl8—As8—S8—C42 | 94.6 (3) |
C74—C40—C57—C6 | −0.9 (15) | S8—As8—S25—C59 | 4.9 (4) |
S6—C40—C57—C6 | 175.9 (8) | Cl8—As8—S25—C59 | −95.5 (4) |
C74—C40—C57—S23 | −179.7 (8) | As8—S8—C42—C59 | 8.4 (9) |
S6—C40—C57—S23 | −3.0 (12) | As8—S8—C42—C76 | −175.1 (7) |
C91—C6—C57—C40 | 1.3 (16) | C59—C42—C76—C25 | −0.4 (15) |
C91—C6—C57—S23 | −179.9 (9) | S8—C42—C76—C25 | −177.0 (8) |
As6—S23—C57—C40 | −10.3 (9) | C42—C76—C25—C93 | 1.5 (16) |
As6—S23—C57—C6 | 170.9 (8) | C76—C25—C93—C8 | −1.4 (18) |
S33—As16—S16—C50 | −12.0 (3) | C25—C93—C8—C59 | 0.2 (18) |
Cl16—As16—S16—C50 | 88.4 (3) | C93—C8—C59—C42 | 0.8 (17) |
S16—As16—S33—C67 | 11.5 (3) | C93—C8—C59—S25 | −178.1 (10) |
Cl16—As16—S33—C67 | −89.5 (4) | C76—C42—C59—C8 | −0.7 (16) |
As16—S16—C50—C67 | 9.9 (9) | S8—C42—C59—C8 | 175.8 (8) |
As16—S16—C50—C84 | −169.2 (8) | C76—C42—C59—S25 | 178.2 (8) |
C67—C50—C84—C33 | 3.1 (15) | S8—C42—C59—S25 | −5.3 (13) |
S16—C50—C84—C33 | −177.8 (8) | As8—S25—C59—C8 | 177.9 (9) |
C50—C84—C33—C101 | 1.1 (15) | As8—S25—C59—C42 | −1.1 (10) |
C84—C33—C101—C16 | −5.2 (15) | S26—As9—S9—C43 | −12.0 (4) |
C33—C101—C16—C67 | 4.9 (14) | Cl9—As9—S9—C43 | 88.1 (4) |
C84—C50—C67—C16 | −3.3 (15) | S9—As9—S26—C60 | 10.5 (4) |
S16—C50—C67—C16 | 177.6 (7) | Cl9—As9—S26—C60 | −91.6 (4) |
C84—C50—C67—S33 | 178.4 (8) | As9—S9—C43—C60 | 11.8 (10) |
S16—C50—C67—S33 | −0.7 (12) | As9—S9—C43—C77 | −172.0 (8) |
C101—C16—C67—C50 | −0.6 (14) | C60—C43—C77—C26 | −0.5 (16) |
C101—C16—C67—S33 | 177.7 (7) | S9—C43—C77—C26 | −176.8 (9) |
As16—S33—C67—C50 | −8.9 (9) | C43—C77—C26—C94 | −1.1 (17) |
As16—S33—C67—C16 | 172.8 (7) | C77—C26—C94—C9 | 0.4 (17) |
S18—As1—S1—C35 | −10.2 (4) | C26—C94—C9—C60 | 1.8 (14) |
Cl1—As1—S1—C35 | 91.8 (4) | C77—C43—C60—C9 | 2.8 (16) |
S1—As1—S18—C52 | 8.7 (4) | S9—C43—C60—C9 | 179.0 (8) |
Cl1—As1—S18—C52 | −91.8 (4) | C77—C43—C60—S26 | 180.0 (8) |
As1—S1—C35—C52 | 10.6 (10) | S9—C43—C60—S26 | −3.8 (13) |
As1—S1—C35—C69 | −172.2 (8) | C94—C9—C60—C43 | −3.4 (15) |
C52—C35—C69—C18 | 2.6 (16) | C94—C9—C60—S26 | 179.3 (7) |
S1—C35—C69—C18 | −174.8 (8) | As9—S26—C60—C43 | −6.2 (9) |
C35—C69—C18—C86 | −2.4 (17) | As9—S26—C60—C9 | 171.1 (7) |
C69—C18—C86—C1 | −0.1 (17) | S28—As11—S11—C45 | −12.6 (4) |
C18—C86—C1—C52 | 2.4 (18) | Cl11—As11—S11—C45 | 88.6 (4) |
C86—C1—C52—C35 | −2.3 (17) | S11—As11—S28—C62 | 10.8 (4) |
C86—C1—C52—S18 | 179.0 (10) | Cl11—As11—S28—C62 | −90.5 (4) |
C69—C35—C52—C1 | −0.3 (16) | As11—S11—C45—C62 | 12.8 (10) |
S1—C35—C52—C1 | 177.0 (8) | As11—S11—C45—C79 | −170.7 (9) |
C69—C35—C52—S18 | 178.4 (8) | C62—C45—C79—C28 | 0.3 (18) |
S1—C35—C52—S18 | −4.3 (13) | S11—C45—C79—C28 | −176.3 (9) |
As1—S18—C52—C1 | 174.0 (8) | C45—C79—C28—C96 | 1.5 (18) |
As1—S18—C52—C35 | −4.7 (10) | C79—C28—C96—C11 | −1.1 (17) |
S19—As2—S2—C36 | −11.7 (4) | C28—C96—C11—C62 | −1.2 (17) |
Cl2—As2—S2—C36 | 88.9 (4) | C79—C45—C62—C11 | −2.5 (17) |
S2—As2—S19—C53 | 11.2 (4) | S11—C45—C62—C11 | 174.1 (9) |
Cl2—As2—S19—C53 | −90.9 (4) | C79—C45—C62—S28 | 178.6 (9) |
As2—S2—C36—C53 | 9.9 (10) | S11—C45—C62—S28 | −4.8 (14) |
As2—S2—C36—C70 | −171.7 (9) | C96—C11—C62—C45 | 3.0 (17) |
C53—C36—C70—C19 | 2.1 (17) | C96—C11—C62—S28 | −178.1 (9) |
S2—C36—C70—C19 | −176.4 (9) | As11—S28—C62—C45 | −6.0 (11) |
C36—C70—C19—C87 | −0.6 (18) | As11—S28—C62—C11 | 175.1 (8) |
C70—C19—C87—C2 | −1.4 (18) | S29—As12—S12—C46 | −10.0 (4) |
C19—C87—C2—C53 | 1.9 (16) | Cl12—As12—S12—C46 | 90.7 (4) |
C87—C2—C53—C36 | −0.4 (15) | S12—As12—S29—C63 | 9.9 (4) |
C87—C2—C53—S19 | 177.5 (8) | Cl12—As12—S29—C63 | −91.0 (4) |
C70—C36—C53—C2 | −1.6 (17) | As12—S12—C46—C80 | −173.8 (9) |
S2—C36—C53—C2 | 176.8 (8) | As12—S12—C46—C63 | 8.0 (10) |
C70—C36—C53—S19 | −179.4 (9) | C63—C46—C80—C29 | 0.1 (17) |
S2—C36—C53—S19 | −1.1 (14) | S12—C46—C80—C29 | −178.1 (9) |
As2—S19—C53—C2 | 173.8 (8) | C46—C80—C29—C97 | −0.6 (18) |
As2—S19—C53—C36 | −8.4 (10) | C80—C29—C97—C12 | −0.1 (17) |
S20—As3—S3—C37 | −17.7 (4) | C29—C97—C12—C63 | 1.2 (16) |
Cl3—As3—S3—C37 | 82.4 (4) | C80—C46—C63—C12 | 1.0 (16) |
S3—As3—S20—C54 | 16.1 (4) | S12—C46—C63—C12 | 179.2 (8) |
Cl3—As3—S20—C54 | −85.9 (4) | C80—C46—C63—S29 | −178.1 (9) |
As3—S3—C37—C71 | −167.2 (8) | S12—C46—C63—S29 | 0.1 (14) |
As3—S3—C37—C54 | 16.1 (9) | C97—C12—C63—C46 | −1.7 (16) |
C54—C37—C71—C20 | 1.0 (16) | C97—C12—C63—S29 | 177.4 (9) |
S3—C37—C71—C20 | −175.7 (8) | As12—S29—C63—C46 | −8.0 (10) |
C37—C71—C20—C88 | −0.9 (15) | As12—S29—C63—C12 | 172.8 (8) |
C71—C20—C88—C3 | 0.2 (16) | S30—As13—S13—C47 | −15.8 (4) |
C20—C88—C3—C54 | 0.4 (17) | Cl13—As13—S13—C47 | 84.1 (4) |
C88—C3—C54—C37 | −0.3 (17) | S13—As13—S30—C64 | 14.4 (4) |
C88—C3—C54—S20 | 179.8 (9) | Cl13—As13—S30—C64 | −87.4 (4) |
C71—C37—C54—C3 | −0.4 (16) | As13—S13—C47—C64 | 14.5 (9) |
S3—C37—C54—C3 | 176.3 (9) | As13—S13—C47—C81 | −168.2 (8) |
C71—C37—C54—S20 | 179.5 (8) | C64—C47—C81—C30 | 1.3 (16) |
S3—C37—C54—S20 | −3.8 (13) | S13—C47—C81—C30 | −176.0 (8) |
As3—S20—C54—C3 | 169.2 (9) | C47—C81—C30—C98 | −1.4 (16) |
As3—S20—C54—C37 | −10.8 (10) | C81—C30—C98—C13 | −0.4 (18) |
S21—As4—S4—C38 | −13.7 (4) | C30—C98—C13—C64 | 2.4 (19) |
Cl4—As4—S4—C38 | 86.9 (4) | C81—C47—C64—C13 | 0.7 (16) |
S4—As4—S21—C55 | 11.5 (4) | S13—C47—C64—C13 | 177.9 (9) |
Cl4—As4—S21—C55 | −89.5 (4) | C81—C47—C64—S30 | 179.2 (9) |
As4—S4—C38—C72 | −170.9 (9) | S13—C47—C64—S30 | −3.5 (14) |
As4—S4—C38—C55 | 14.1 (10) | C98—C13—C64—C47 | −2.5 (18) |
C55—C38—C72—C21 | 0.2 (18) | C98—C13—C64—S30 | 178.9 (10) |
S4—C38—C72—C21 | −174.9 (9) | As13—S30—C64—C47 | −9.6 (10) |
C38—C72—C21—C89 | 1.2 (18) | As13—S30—C64—C13 | 168.9 (9) |
C72—C21—C89—C4 | −2.0 (17) | S31—As14—S14—C48 | −11.9 (4) |
C21—C89—C4—C55 | 1.4 (17) | Cl14—As14—S14—C48 | 88.6 (4) |
C89—C4—C55—C38 | 0.0 (17) | S14—As14—S31—C65 | 10.5 (4) |
C89—C4—C55—S21 | 179.8 (9) | Cl14—As14—S31—C65 | −89.7 (4) |
C72—C38—C55—C4 | −0.8 (17) | As14—S14—C48—C82 | −168.9 (9) |
S4—C38—C55—C4 | 174.2 (8) | As14—S14—C48—C65 | 11.5 (10) |
C72—C38—C55—S21 | 179.4 (9) | C65—C48—C82—C31 | 3.1 (18) |
S4—C38—C55—S21 | −5.6 (14) | S14—C48—C82—C31 | −176.5 (9) |
As4—S21—C55—C4 | 174.0 (8) | C48—C82—C31—C99 | −0.4 (18) |
As4—S21—C55—C38 | −6.2 (10) | C82—C31—C99—C14 | −1.9 (17) |
S24—As7—S7—C41 | −13.8 (4) | C31—C99—C14—C65 | 1.5 (17) |
Cl7—As7—S7—C41 | 86.8 (4) | C99—C14—C65—C48 | 1.1 (16) |
S7—As7—S24—C58 | 12.7 (4) | C99—C14—C65—S31 | −179.1 (9) |
Cl7—As7—S24—C58 | −87.8 (4) | C82—C48—C65—C14 | −3.4 (17) |
As7—S7—C41—C75 | −168.8 (9) | S14—C48—C65—C14 | 176.2 (8) |
As7—S7—C41—C58 | 12.8 (9) | C82—C48—C65—S31 | 176.8 (9) |
C58—C41—C75—C24 | 4.4 (16) | S14—C48—C65—S31 | −3.7 (14) |
S7—C41—C75—C24 | −174.1 (8) | As14—S31—C65—C14 | 173.8 (8) |
C41—C75—C24—C92 | −3.4 (16) | As14—S31—C65—C48 | −6.4 (10) |
C75—C24—C92—C7 | 1.1 (16) | S32—As15—S15—C49 | −8.9 (3) |
C24—C92—C7—C58 | 0.0 (15) | Cl15—As15—S15—C49 | 92.3 (3) |
C92—C7—C58—C41 | 1.2 (15) | S15—As15—S32—C66 | 7.8 (4) |
C92—C7—C58—S24 | 179.4 (8) | Cl15—As15—S32—C66 | −94.7 (4) |
C75—C41—C58—C7 | −3.4 (16) | As15—S15—C49—C83 | −173.0 (7) |
S7—C41—C58—C7 | 175.1 (8) | As15—S15—C49—C66 | 8.6 (8) |
C75—C41—C58—S24 | 178.4 (8) | C66—C49—C83—C32 | 2.7 (13) |
S7—C41—C58—S24 | −3.1 (13) | S15—C49—C83—C32 | −175.8 (7) |
As7—S24—C58—C7 | 173.3 (7) | C49—C83—C32—C100 | −1.0 (14) |
As7—S24—C58—C41 | −8.4 (9) | C83—C32—C100—C15 | 0.6 (17) |
S27—As10—S10—C44 | −18.4 (3) | C32—C100—C15—C66 | −1.9 (18) |
Cl10—As10—S10—C44 | 81.7 (4) | C100—C15—C66—C49 | 3.6 (17) |
S10—As10—S27—C61 | 15.7 (4) | C100—C15—C66—S32 | −179.3 (9) |
Cl10—As10—S27—C61 | −85.8 (4) | C83—C49—C66—C15 | −4.0 (14) |
As10—S10—C44—C78 | −168.0 (8) | S15—C49—C66—C15 | 174.5 (8) |
As10—S10—C44—C61 | 18.3 (8) | C83—C49—C66—S32 | 179.0 (7) |
C61—C44—C78—C27 | −0.9 (14) | S15—C49—C66—S32 | −2.6 (12) |
S10—C44—C78—C27 | −174.6 (7) | As15—S32—C66—C15 | 178.2 (8) |
C44—C78—C27—C95 | 0.3 (14) | As15—S32—C66—C49 | −4.8 (9) |
C78—C27—C95—C10 | −0.9 (14) |
C6H4AsClS2 | Z = 2 |
Mr = 250.58 | F(000) = 244 |
Triclinic, P1 | Dx = 2.042 Mg m−3 |
a = 4.8103 (2) Å | Mo Kα radiation, λ = 0.71073 Å |
b = 8.3518 (3) Å | Cell parameters from 38633 reflections |
c = 11.037 (5) Å | θ = 1.5–27.5° |
α = 70.123 (3)° | µ = 4.92 mm−1 |
β = 81.344 (3)° | T = 90 K |
γ = 79.003 (3)° | Block, yellow |
V = 407.57 (19) Å3 | 0.18 × 0.12 × 0.10 mm |
Nonius KappaCCD diffractometer | 1848 independent reflections |
Radiation source: fine-focus sealed tube | 1465 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.028 |
Detector resolution: 18 pixels mm-1 | θmax = 27.4°, θmin = 2.0° |
ω scans at fixed χ = 55° | h = −6→6 |
Absorption correction: multi-scan SADABS (Sheldrick, 2008b) | k = −10→10 |
Tmin = 0.52, Tmax = 0.61 | l = −14→14 |
7874 measured reflections |
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)] = 0.103 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.265 | H-atom parameters constrained |
S = 1.07 | w = 1/[σ2(Fo2) + (0.0987P)2 + 7.5876P] where P = (Fo2 + 2Fc2)/3 |
1848 reflections | (Δ/σ)max = 0.001 |
116 parameters | Δρmax = 1.82 e Å−3 |
110 restraints | Δρmin = −1.55 e Å−3 |
C6H4AsClS2 | γ = 79.003 (3)° |
Mr = 250.58 | V = 407.57 (19) Å3 |
Triclinic, P1 | Z = 2 |
a = 4.8103 (2) Å | Mo Kα radiation |
b = 8.3518 (3) Å | µ = 4.92 mm−1 |
c = 11.037 (5) Å | T = 90 K |
α = 70.123 (3)° | 0.18 × 0.12 × 0.10 mm |
β = 81.344 (3)° |
Nonius KappaCCD diffractometer | 1848 independent reflections |
Absorption correction: multi-scan SADABS (Sheldrick, 2008b) | 1465 reflections with I > 2σ(I) |
Tmin = 0.52, Tmax = 0.61 | Rint = 0.028 |
7874 measured reflections |
R[F2 > 2σ(F2)] = 0.103 | 110 restraints |
wR(F2) = 0.265 | H-atom parameters constrained |
S = 1.07 | Δρmax = 1.82 e Å−3 |
1848 reflections | Δρmin = −1.55 e Å−3 |
116 parameters |
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) | |
As1 | 0.7782 (3) | 0.1549 (3) | 0.8560 (2) | 0.0292 (6) | 0.592 (5) |
Cl1 | 0.4247 (15) | 0.0296 (8) | 0.8233 (5) | 0.0695 (19) | 0.592 (5) |
S1 | 0.8636 (9) | 0.3315 (6) | 0.6614 (5) | 0.0527 (14) | 0.592 (5) |
S2 | 0.5049 (12) | 0.3543 (7) | 0.9237 (4) | 0.0554 (14) | 0.592 (5) |
C1 | 0.605 (3) | 0.510 (2) | 0.662 (2) | 0.059 (3)* | 0.592 (5) |
C2 | 0.564 (4) | 0.642 (3) | 0.542 (2) | 0.077 (4)* | 0.592 (5) |
H2 | 0.6687 | 0.6347 | 0.4657 | 0.093* | 0.592 (5) |
C3 | 0.361 (5) | 0.780 (3) | 0.545 (3) | 0.087 (4)* | 0.592 (5) |
H3 | 0.3305 | 0.8679 | 0.4672 | 0.104* | 0.592 (5) |
C4 | 0.189 (5) | 0.798 (3) | 0.662 (2) | 0.078 (4)* | 0.592 (5) |
H4 | 0.0522 | 0.8935 | 0.6615 | 0.093* | 0.592 (5) |
C5 | 0.244 (4) | 0.664 (2) | 0.774 (2) | 0.068 (4)* | 0.592 (5) |
H5 | 0.1413 | 0.6686 | 0.8514 | 0.081* | 0.592 (5) |
C6 | 0.448 (4) | 0.521 (2) | 0.775 (2) | 0.058 (3)* | 0.592 (5) |
As1' | 0.7097 (6) | 0.2047 (4) | 0.9138 (4) | 0.0332 (10) | 0.408 (5) |
Cl1' | 0.589 (2) | 0.0349 (10) | 0.8051 (7) | 0.059 (2) | 0.408 (5) |
S1' | 0.8655 (12) | 0.4141 (9) | 0.7500 (8) | 0.059 (2) | 0.408 (5) |
S2' | 0.3044 (16) | 0.3594 (10) | 0.9419 (5) | 0.0537 (19) | 0.408 (5) |
C1' | 0.557 (5) | 0.566 (3) | 0.721 (2) | 0.059 (3)* | 0.408 (5) |
C2' | 0.563 (6) | 0.715 (3) | 0.609 (3) | 0.077 (4)* | 0.408 (5) |
H2' | 0.7243 | 0.7346 | 0.5510 | 0.093* | 0.408 (5) |
C3' | 0.313 (7) | 0.828 (4) | 0.593 (3) | 0.087 (4)* | 0.408 (5) |
H3' | 0.3087 | 0.9267 | 0.5212 | 0.104* | 0.408 (5) |
C4' | 0.050 (8) | 0.805 (3) | 0.681 (3) | 0.078 (4)* | 0.408 (5) |
H4' | −0.1150 | 0.8841 | 0.6667 | 0.093* | 0.408 (5) |
C5' | 0.067 (6) | 0.658 (3) | 0.785 (2) | 0.068 (4)* | 0.408 (5) |
H5' | −0.0914 | 0.6363 | 0.8439 | 0.081* | 0.408 (5) |
C6' | 0.315 (6) | 0.542 (2) | 0.8042 (19) | 0.058 (3)* | 0.408 (5) |
U11 | U22 | U33 | U12 | U13 | U23 | |
As1 | 0.0137 (7) | 0.0284 (9) | 0.0334 (11) | −0.0013 (6) | −0.0070 (6) | 0.0066 (7) |
Cl1 | 0.066 (4) | 0.088 (4) | 0.038 (3) | −0.053 (3) | −0.028 (3) | 0.031 (2) |
S1 | 0.034 (2) | 0.053 (3) | 0.050 (3) | −0.0144 (19) | 0.0249 (19) | 0.003 (2) |
S2 | 0.055 (3) | 0.063 (3) | 0.0170 (18) | 0.023 (2) | −0.0028 (18) | 0.0086 (17) |
As1' | 0.0211 (12) | 0.0287 (14) | 0.0386 (17) | −0.0091 (10) | −0.0148 (11) | 0.0117 (12) |
Cl1' | 0.055 (5) | 0.062 (4) | 0.039 (4) | −0.026 (4) | −0.011 (3) | 0.022 (3) |
S1' | 0.022 (3) | 0.040 (3) | 0.079 (4) | −0.003 (2) | 0.017 (3) | 0.018 (3) |
S2' | 0.043 (4) | 0.075 (4) | 0.017 (3) | −0.008 (3) | −0.003 (2) | 0.018 (3) |
As1—S1 | 2.184 (5) | As1'—S2' | 2.167 (8) |
As1—S2 | 2.185 (5) | As1'—S1' | 2.198 (6) |
As1—Cl1 | 2.289 (6) | As1'—Cl1' | 2.338 (9) |
S1—C1 | 1.75 (2) | S1'—C1' | 1.75 (2) |
S2—C6 | 1.770 (19) | S2'—C6' | 1.75 (2) |
C1—C6 | 1.38 (3) | C1'—C6' | 1.37 (3) |
C1—C2 | 1.42 (3) | C1'—C2' | 1.43 (3) |
C2—C3 | 1.36 (3) | C2'—C3' | 1.37 (3) |
C3—C4 | 1.47 (3) | C3'—C4' | 1.47 (4) |
C4—C5 | 1.37 (3) | C4'—C5' | 1.36 (3) |
C5—C6 | 1.39 (3) | C5'—C6' | 1.38 (3) |
S1—As1—S2 | 93.57 (19) | S2'—As1'—S1' | 93.3 (3) |
S1—As1—Cl1 | 100.6 (2) | S2'—As1'—Cl1' | 101.9 (3) |
S2—As1—Cl1 | 97.4 (3) | S1'—As1'—Cl1' | 100.8 (4) |
C1—S1—As1 | 101.3 (7) | C1'—S1'—As1' | 101.6 (8) |
C6—S2—As1 | 101.0 (8) | C6'—S2'—As1' | 102.0 (10) |
C6—C1—C2 | 121 (2) | C6'—C1'—C2' | 121 (2) |
C6—C1—S1 | 121.3 (16) | C6'—C1'—S1' | 120.6 (18) |
C2—C1—S1 | 117.2 (17) | C2'—C1'—S1' | 119 (2) |
C3—C2—C1 | 116 (2) | C3'—C2'—C1' | 115 (3) |
C2—C3—C4 | 124 (2) | C2'—C3'—C4' | 125 (3) |
C5—C4—C3 | 115 (2) | C5'—C4'—C3' | 115 (3) |
C4—C5—C6 | 122 (2) | C4'—C5'—C6' | 121 (3) |
C1—C6—C5 | 120.3 (18) | C1'—C6'—C5' | 122 (2) |
C1—C6—S2 | 120.4 (17) | C1'—C6'—S2' | 121 (2) |
C5—C6—S2 | 119.3 (18) | C5'—C6'—S2' | 116 (2) |
C6H4AsClS2 | Z = 2 |
Mr = 250.58 | F(000) = 244 |
Triclinic, P1(αβγ)0† | Dx = 2.045 Mg m−3 |
q = 0.29482a* + -0.18747b* + -0.4715c* | Mo Kα radiation, λ = 0.71073 Å |
a = 4.8103 (2) Å | Cell parameters from 38670 reflections |
b = 8.3518 (3) Å | θ = 1.5–27.5° |
c = 11.0375 (5) Å | µ = 4.93 mm−1 |
α = 70.123 (3)° | T = 90 K |
β = 81.344 (3)° | Block, yellow |
γ = 79.003 (3)° | 0.18 × 0.12 × 0.10 mm |
V = 407.58 (3) Å3 |
† Symmetry operations: (1) x1, x2, x3, x4; (2) −x1, −x2, −x3, −x4. |
Nonius KappaCCD diffractometer | 16388 independent reflections |
Radiation source: fine-focus sealed tube | 11119 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.033 |
Detector resolution: 18 pixels mm-1 | θmax = 27.4°, θmin = 1.5° |
ω scans at fixed χ = 55° | h = −7→7 |
Absorption correction: multi-scan SADABS (Sheldrick, 2008b) | k = −11→11 |
Tmin = 0.54, Tmax = 0.63 | l = −16→16 |
32057 measured reflections |
Refinement on F2 | 112 constraints |
R[F2 > 2σ(F2)] = 0.045 | H-atom parameters constrained |
wR(F2) = 0.116 | Weighting scheme based on measured s.u.'s w = 1/(σ2(I) + 0.0016I2) |
S = 1.39 | (Δ/σ)max = 0.022 |
16388 reflections | Δρmax = 0.91 e Å−3 |
811 parameters | Δρmin = −0.79 e Å−3 |
0 restraints |
C6H4AsClS2 | β = 81.344 (3)° |
Mr = 250.58 | γ = 79.003 (3)° |
Triclinic, P1(αβγ)0† | V = 407.58 (3) Å3 |
q = 0.29482a* + -0.18747b* + -0.4715c* | Z = 2 |
a = 4.8103 (2) Å | Mo Kα radiation |
b = 8.3518 (3) Å | µ = 4.93 mm−1 |
c = 11.0375 (5) Å | T = 90 K |
α = 70.123 (3)° | 0.18 × 0.12 × 0.10 mm |
† Symmetry operations: (1) x1, x2, x3, x4; (2) −x1, −x2, −x3, −x4. |
Nonius KappaCCD diffractometer | 16388 independent reflections |
Absorption correction: multi-scan SADABS (Sheldrick, 2008b) | 11119 reflections with I > 2σ(I) |
Tmin = 0.54, Tmax = 0.63 | Rint = 0.033 |
32057 measured reflections |
R[F2 > 2σ(F2)] = 0.045 | 0 restraints |
wR(F2) = 0.116 | H-atom parameters constrained |
S = 1.39 | Δρmax = 0.91 e Å−3 |
16388 reflections | Δρmin = −0.79 e Å−3 |
811 parameters |
x | y | z | Uiso*/Ueq | ||
As | 0.75111 (3) | 0.67480 (2) | 0.379008 (16) | 0.01956 (7) | |
Cl1 | 0.49494 (9) | 0.53037 (5) | 0.31486 (4) | 0.02418 (15) | |
S1 | 0.86376 (9) | 0.86516 (5) | 0.19504 (4) | 0.02479 (17) | |
S2 | 0.42095 (9) | 0.85828 (5) | 0.43158 (4) | 0.02098 (15) | |
C1 | 0.5804 (3) | 1.0314 (2) | 0.18336 (15) | 0.0178 (6) | |
C2 | 0.5511 (3) | 1.1684 (2) | 0.07017 (16) | 0.0240 (6) | |
C3 | 0.3408 (4) | 1.3042 (2) | 0.06181 (16) | 0.0252 (6) | |
C4 | 0.1566 (3) | 1.3049 (2) | 0.16578 (16) | 0.0245 (6) | |
C5 | 0.1804 (3) | 1.1688 (2) | 0.27729 (15) | 0.0223 (6) | |
C6 | 0.3927 (3) | 1.0305 (2) | 0.28721 (15) | 0.0186 (6) | |
H5 | 0.05082 | 1.169202 | 0.348321 | 0.0267* | |
H2 | 0.677051 | 1.167864 | −0.001827 | 0.0289* | |
H3 | 0.32147 | 1.39878 | −0.015908 | 0.0302* | |
H4 | 0.012204 | 1.400561 | 0.159658 | 0.0295* |
U11 | U22 | U33 | U12 | U13 | U23 | |
As | 0.01599 (10) | 0.01774 (10) | 0.02140 (10) | −0.00098 (7) | −0.00371 (7) | −0.00175 (7) |
Cl1 | 0.0284 (2) | 0.0197 (2) | 0.0245 (2) | −0.00498 (17) | 0.00018 (17) | −0.00753 (16) |
S1 | 0.0162 (2) | 0.0222 (2) | 0.0283 (3) | −0.00205 (17) | 0.00313 (18) | −0.0009 (2) |
S2 | 0.0265 (3) | 0.0182 (2) | 0.01627 (19) | −0.00173 (17) | −0.00121 (17) | −0.00423 (16) |
C1 | 0.0161 (8) | 0.0170 (8) | 0.0210 (8) | −0.0042 (6) | −0.0020 (6) | −0.0057 (7) |
C2 | 0.0233 (9) | 0.0256 (9) | 0.0197 (9) | −0.0067 (7) | 0.0004 (7) | −0.0023 (7) |
C3 | 0.0308 (10) | 0.0208 (8) | 0.0212 (8) | −0.0045 (7) | −0.0086 (7) | −0.0002 (7) |
C4 | 0.0258 (10) | 0.0195 (8) | 0.0284 (9) | 0.0023 (7) | −0.0092 (8) | −0.0079 (7) |
C5 | 0.0239 (10) | 0.0237 (8) | 0.0217 (8) | −0.0033 (7) | −0.0016 (7) | −0.0107 (7) |
C6 | 0.0206 (9) | 0.0155 (8) | 0.0198 (8) | −0.0034 (6) | −0.0045 (7) | −0.0045 (6) |
Average | Minimum | Maximum | |
As—Cl1 | 2.292 (3) | 2.271 (3) | 2.314 (3) |
As—S1 | 2.208 (3) | 2.200 (3) | 2.214 (3) |
As—S2 | 2.215 (3) | 2.199 (3) | 2.232 (3) |
S1—C1 | 1.763 (9) | 1.755 (9) | 1.770 (9) |
S2—C6 | 1.765 (8) | 1.759 (8) | 1.774 (8) |
C1—C2 | 1.396 (12) | 1.386 (12) | 1.405 (12) |
C1—C3 | 2.401 (12) | 2.387 (12) | 2.416 (12) |
C1—C5 | 2.413 (14) | 2.390 (13) | 2.426 (13) |
C1—C6 | 1.397 (13) | 1.386 (13) | 1.408 (14) |
C1—H2 | 2(4) | 2(4) | 2(3) |
C2—C3 | 1.378 (13) | 1.362 (13) | 1.396 (13) |
C2—C4 | 2.401 (14) | 2.380 (14) | 2.415 (14) |
C2—C6 | 2.418 (12) | 2.401 (13) | 2.433 (13) |
C2—H2 | 1(4) | 1(3) | 1(3) |
C2—H3 | 2(3) | 2(3) | 2(3) |
C3—C4 | 1.392 (14) | 1.363 (14) | 1.407 (13) |
C3—C5 | 2.403 (13) | 2.375 (13) | 2.421 (13) |
C3—H2 | 2(3) | 2(3) | 2(4) |
C3—H3 | 1(3) | 1(3) | 1(3) |
C3—H4 | 2(3) | 2(3) | 2(3) |
C4—C5 | 1.378 (12) | 1.362 (12) | 1.393 (12) |
C4—C6 | 2.402 (12) | 2.382 (12) | 2.421 (12) |
C4—H5 | 2(4) | 2(3) | 2(3) |
C4—H3 | 2(4) | 2(4) | 2(3) |
C4—H4 | 1(3) | 1(3) | 1(3) |
C5—C6 | 1.395 (13) | 1.368 (13) | 1.408 (13) |
C5—H5 | 1(3) | 1(2) | 1(3) |
C5—H4 | 2(3) | 2(3) | 2(3) |
C6—H5 | 2(3) | 2(3) | 2(2) |
H5—H4 | 2.3346 | 2.3081 | 2.3583 |
H2—H3 | 2.3371 | 2.311 | 2.3619 |
H3—H4 | 2.3485 | 2.3088 | 2.3688 |
H3—H4i | 2.4779 | 2.3074 | 2.6465 |
Symmetry code: (i) −x1, −x2+3, −x3, −x4. |
Experimental details
(ApproxI) | (ApproxII) | (Basic) | (Incommen) | |
Crystal data | ||||
Chemical formula | C6H4AsClS2 | C6H4AsClS2 | C6H4AsClS2 | C6H4AsClS2 |
Mr | 250.58 | 250.58 | 250.58 | 250.58 |
Crystal system, space group | Triclinic, P1 | Triclinic, P1 | Triclinic, P1 | Triclinic, P1(αβγ)0† |
Temperature (K) | 90 | 90 | 90 | 90 |
a, b, c (Å) | 12.3533 (2), 22.3789 (3), 26.6255 (5) | 12.3533 (2), 22.3789 (3), 26.6255 (5) | 4.8103 (2), 8.3518 (3), 11.037 (5) | ? |
α, β, γ (°) | 76.7415 (7), 80.0542 (8), 76.8076 (7) | 76.7415 (7), 80.0542 (8), 76.8076 (7) | 70.123 (3), 81.344 (3), 79.003 (3) | 4.8103 (2), 8.3518 (3), 11.0375 (5) |
V (Å3) | 6918.9 (2) | 6918.9 (2) | 407.57 (19) | 70.123 (3), 81.344 (3), 79.003 (3) |
Z | 34 | 34 | 2 | 407.58 (3) |
Radiation type | Mo Kα | Mo Kα | Mo Kα | ? |
µ (mm−1) | 4.93 | 4.93 | 4.92 | 1.5–27.5 |
Crystal size (mm) | 0.18 × 0.12 × 0.10 | 0.18 × 0.12 × 0.10 | 0.18 × 0.12 × 0.10 | Yellow |
Data collection | ||||
Diffractometer | Nonius KappaCCD diffractometer | Nonius KappaCCD diffractometer | Nonius KappaCCD diffractometer | Nonius KappaCCD diffractometer |
Absorption correction | Multi-scan SCALEPACK (Otwinowski & Minor, 2006) | Multi-scan SCALEPACK (Otwinowski & Minor, 2006) | Multi-scan SADABS (Sheldrick, 2008b) | Multi-scan SADABS (Sheldrick, 2008b) |
Tmin, Tmax | 0.47, 0.64 | 0.47, 0.64 | 0.52, 0.61 | 0.54, 0.63 |
No. of measured, independent and observed [I > 2σ(I)] reflections | 112671, 24396, 8774 | 112671, 24396, 8774 | 7874, 1848, 1465 | 32057, 16388, 11119 |
Rint | 0.078 | 0.078 | 0.028 | 0.033 |
(sin θ/λ)max (Å−1) | 0.595 | 0.595 | 0.647 | 0.647 |
Refinement | ||||
R[F2 > 2σ(F2)], wR(F2), S | 0.042, 0.107, 1.06 | 0.041, 0.105, 1.04 | 0.103, 0.265, 1.07 | 0.045, 0.116, 1.39 |
No. of reflections | 24396 | 24396 | 1848 | 16388 |
No. of parameters | 859 | 859 | 116 | 811 |
No. of restraints | 3978 | 3978 | 110 | 0 |
H-atom treatment | H-atom parameters constrained | H-atom parameters constrained | H-atom parameters constrained | H-atom parameters constrained |
Δρmax, Δρmin (e Å−3) | 1.74, −1.57 | 1.40, −1.59 | 1.82, −1.55 | 0.91, −0.79 |
† Symmetry operations: (1) x1, x2, x3, x4; (2) −x1, −x2, −x3, −x4.
Computer programs: COLLECT (Nonius, 1999), DENZO-SMN (Nonius, 1999), EVALCCD14 (Duisenberg et al., 2003), EVAL15 (Schreurs et al., 2010), EVAL14 (Duisenberg et al., 2003), SHELXS97 (Sheldrick, 2008), SHELXS97 (Sheldrick, 1990), SHELXL97 (Sheldrick, 2008), SHELXL97 (Sheldrick, 1997), Jana2006 Version 21/08/2012 (Petricek et al., 2006), Mercury (Macrae et al., 2008), SHELX97 and local procedures.