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Crystals of 2-chloro-benzo-1,3,2-dithiarsole have a strongly modulated structure that can be solved and refined with relative ease in a P\overline 1, Z′ = 17 approximate supercell but that is better described as incommensurate. Two conventional refinements (different superstructure approximations that differ in the placement of their crystallographic inversion centers) and a (3 + 1)-dimensional superspace refinement are all nearly equally successful, at least as measured by the usual agreement factors; the data integration, however, shows that the incommensurate description is preferable. The overall packing is determined by the stacking of the aromatic rings and probably by the segregation of As and Cl atoms to give short As...Cl contacts. A refinement of the average (Z′ = 1) structure shows that there are two basic orientations of the C6S2 plane, but that those orientations must be correlated in several directions to avoid impossibly short intermolecular contacts. Along the modulation vector q the orientation of the C6S2 plane varies smoothly, but q is not a direction in which the molecules are in contact. Along the directions in which the molecules are in contact the orientation of the C6S2 plane alternates; there are also positional shifts. The single modulation q relieves packing problems in several different directions well enough that crystals that diffract well can be grown.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S205251921301782X/sn5121sup1.cif
Contains datablocks global, ApproxI, ApproxII, Basic, Incommen

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S205251921301782X/sn5121ApproxIsup2.hkl
Contains datablock k04275

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S205251921301782X/sn5121ApproxIIsup3.hkl
Contains datablock vp17orig

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S205251921301782X/sn5121Basicsup4.hkl
Contains datablock basic

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S205251921301782X/sn5121Incommensup5.hkl
Contains datablock Incommen

pdf

Portable Document Format (PDF) file https://doi.org/10.1107/S205251921301782X/sn5121sup6.pdf
Extra figures, tables and data

B-IncStrDB reference: 8082ERT5uS

Computing details top

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.

Figures top
[Figure 1]
[Figure 2]
[Figure 3]
[Figure 4]
[Figure 5]
[Figure 6]
[Figure 7]
[Figure 8]
(ApproxI) 2-chloro-benzo-1,3,2-dithiarsole top
Crystal data top
C6H4AsClS2Z = 34
Mr = 250.58F(000) = 4148
Triclinic, P1Dx = 2.045 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 12.3533 (2) ÅCell parameters from 25156 reflections
b = 22.3789 (3) Åθ = 1.0–25.4°
c = 26.6255 (5) ŵ = 4.93 mm1
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
Data collection top
Nonius KappaCCD
diffractometer
24396 independent reflections
Radiation source: fine-focus sealed tube8774 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.078
Detector resolution: 18 pixels mm-1θmax = 25.0°, θmin = 1.1°
ω scans at fixed χ = 55°h = 1414
Absorption correction: multi-scan
SCALEPACK (Otwinowski & Minor, 2006)
k = 2626
Tmin = 0.47, Tmax = 0.64l = 3131
112671 measured reflections
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.042Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.107H-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 parametersΔρmax = 1.74 e Å3
3978 restraintsΔρmin = 1.57 e Å3
Crystal data top
C6H4AsClS2γ = 76.8076 (7)°
Mr = 250.58V = 6918.9 (2) Å3
Triclinic, P1Z = 34
a = 12.3533 (2) ÅMo Kα radiation
b = 22.3789 (3) ŵ = 4.93 mm1
c = 26.6255 (5) ÅT = 90 K
α = 76.7415 (7)°0.18 × 0.12 × 0.10 mm
β = 80.0542 (8)°
Data collection top
Nonius KappaCCD
diffractometer
24396 independent reflections
Absorption correction: multi-scan
SCALEPACK (Otwinowski & Minor, 2006)
8774 reflections with I > 2σ(I)
Tmin = 0.47, Tmax = 0.64Rint = 0.078
112671 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.0423978 restraints
wR(F2) = 0.107H-atom parameters constrained
S = 1.06Δρmax = 1.74 e Å3
24396 reflectionsΔρmin = 1.57 e Å3
859 parameters
Special details top

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
As1A0.12044 (16)0.07430 (8)0.02640 (6)0.0181 (4)
Cl1A0.1360 (4)0.02877 (16)0.04024 (14)0.0249 (10)
S1A0.2957 (3)0.11772 (15)0.04967 (11)0.01859 (12)
S2A0.1379 (3)0.10220 (14)0.05749 (11)0.01728 (12)
C1A0.3550 (6)0.1262 (5)0.0081 (3)0.0138 (4)
C2A0.4709 (6)0.1397 (4)0.0074 (3)0.0192 (4)
H2A0.51850.14120.02460.023*
C3A0.5169 (7)0.1509 (4)0.0534 (3)0.0211 (5)
H3A0.59600.16060.05300.025*
C4A0.4477 (7)0.1479 (4)0.0998 (3)0.0214 (5)
H4A0.47950.15630.13140.026*
C5A0.3336 (7)0.1330 (4)0.1007 (3)0.0177 (4)
H5A0.28700.12930.13260.021*
C6A0.2852 (5)0.1233 (4)0.0553 (3)0.0145 (4)
As1B0.15585 (16)0.09109 (8)0.06683 (6)0.0272 (4)
Cl1B0.1969 (4)0.18573 (16)0.02494 (13)0.0301 (10)
S1B0.3142 (2)0.02879 (11)0.04549 (9)0.0298 (2)
S2B0.1967 (2)0.08889 (11)0.14527 (9)0.0237 (2)
C1B0.3907 (6)0.0263 (4)0.0958 (3)0.0195 (6)
C2B0.5044 (6)0.0024 (4)0.0921 (3)0.0267 (8)
H2B0.53990.01910.06230.032*
C3B0.5639 (7)0.0060 (5)0.1323 (3)0.0255 (7)
H3B0.64100.02540.13020.031*
C4B0.5125 (7)0.0183 (4)0.1754 (3)0.0224 (7)
H4B0.55410.01400.20340.027*
C5B0.4019 (6)0.0488 (3)0.1789 (3)0.0208 (7)
H5B0.36820.06720.20800.025*
C6B0.3407 (5)0.0520 (4)0.1388 (3)0.0188 (6)
As1C0.06833 (15)0.26074 (7)0.07793 (5)0.0182 (4)
Cl1C0.0844 (4)0.16289 (17)0.12342 (14)0.0280 (10)
S1C0.2463 (3)0.30906 (14)0.08797 (10)0.0298 (2)
S2C0.0748 (3)0.25116 (15)0.00211 (10)0.0237 (2)
C1C0.2940 (6)0.2972 (5)0.0327 (3)0.0195 (6)
C2C0.4081 (7)0.3120 (5)0.0275 (3)0.0267 (8)
H2C0.46080.32590.05490.032*
C3C0.4456 (8)0.3067 (5)0.0169 (3)0.0255 (7)
H3C0.52350.31790.01990.031*
C4C0.3711 (8)0.2853 (5)0.0571 (3)0.0224 (7)
H4C0.39690.28240.08800.027*
C5C0.2583 (7)0.2681 (5)0.0514 (3)0.0208 (7)
H5C0.20630.25240.07830.025*
C6C0.2198 (6)0.2734 (5)0.0068 (3)0.0188 (6)
As1D0.22606 (15)0.26619 (7)0.11763 (6)0.0255 (4)
Cl1D0.2592 (4)0.35056 (17)0.05423 (12)0.0265 (10)
S1D0.3920 (2)0.20400 (11)0.11320 (8)0.02180 (17)
S2D0.2526 (3)0.29725 (13)0.18748 (9)0.01949 (15)
C1D0.4538 (6)0.2219 (4)0.1608 (3)0.0170 (5)
C2D0.5669 (6)0.1961 (4)0.1658 (3)0.0233 (6)
H2D0.61000.17060.14260.028*
C3D0.6152 (8)0.2079 (4)0.2042 (3)0.0248 (6)
H3D0.69240.19130.20700.030*
C4D0.5519 (8)0.2440 (5)0.2392 (4)0.0236 (6)
H4D0.58500.25010.26680.028*
C5D0.4419 (7)0.2708 (5)0.2340 (4)0.0213 (6)
H5D0.39940.29580.25780.026*
C6D0.3926 (6)0.2614 (4)0.1942 (3)0.0155 (5)
As1E0.02775 (15)0.44241 (7)0.09907 (5)0.0144 (4)
Cl1E0.0206 (4)0.36046 (16)0.16149 (12)0.0229 (9)
S1E0.1242 (3)0.51564 (15)0.10903 (12)0.02180 (17)
S2E0.0231 (3)0.42084 (14)0.03040 (10)0.01949 (15)
C1E0.2064 (6)0.5037 (5)0.0664 (3)0.0170 (5)
C2E0.3165 (7)0.5375 (5)0.0660 (4)0.0233 (6)
H2E0.34620.56480.08980.028*
C3E0.3820 (8)0.5315 (5)0.0314 (4)0.0248 (6)
H3E0.45640.55490.03090.030*
C4E0.3398 (8)0.4915 (4)0.0025 (4)0.0236 (6)
H4E0.38550.48750.02630.028*
C5E0.2316 (7)0.4571 (4)0.0024 (3)0.0213 (6)
H5E0.20340.42940.02600.026*
C6E0.1637 (6)0.4628 (4)0.0324 (3)0.0155 (5)
As1F0.30469 (15)0.45688 (7)0.14596 (6)0.0156 (4)
Cl1F0.3101 (4)0.56129 (15)0.12220 (13)0.0166 (9)
S1F0.4851 (3)0.41691 (15)0.12875 (10)0.01859 (12)
S2F0.3128 (3)0.44239 (14)0.23056 (11)0.01728 (12)
C1F0.5336 (6)0.4137 (5)0.1880 (3)0.0138 (4)
C2F0.6484 (7)0.4014 (5)0.1911 (3)0.0192 (4)
H2F0.70010.39790.16060.023*
C3F0.6879 (8)0.3945 (5)0.2377 (3)0.0211 (5)
H3F0.76630.38460.23960.025*
C4F0.6126 (7)0.4020 (5)0.2821 (3)0.0214 (5)
H4F0.64010.39690.31430.026*
C5F0.4994 (7)0.4165 (5)0.2802 (3)0.0177 (4)
H5F0.44870.42220.31060.021*
C6F0.4592 (5)0.4228 (5)0.2330 (3)0.0145 (4)
As1G0.06415 (15)0.60633 (7)0.19386 (6)0.0146 (4)
Cl1G0.0393 (4)0.50447 (15)0.20547 (13)0.0181 (10)
S1G0.1050 (3)0.65364 (15)0.22184 (11)0.01859 (12)
S2G0.0379 (3)0.63851 (16)0.11122 (11)0.01728 (12)
C1G0.1720 (6)0.6681 (5)0.1658 (3)0.0138 (4)
C2G0.2886 (6)0.6865 (5)0.1700 (3)0.0192 (4)
H2G0.33110.68880.20310.023*
C3G0.3417 (8)0.7014 (5)0.1261 (3)0.0211 (5)
H3G0.42090.71440.12870.025*
C4G0.2784 (8)0.6971 (5)0.0780 (3)0.0214 (5)
H4G0.31500.70810.04760.026*
C5G0.1636 (7)0.6771 (5)0.0737 (3)0.0177 (4)
H5G0.12210.67240.04080.021*
C6G0.1087 (6)0.6639 (5)0.1176 (3)0.0145 (4)
As1H0.34544 (15)0.62622 (7)0.22276 (5)0.0163 (4)
Cl1H0.3720 (4)0.72783 (15)0.20682 (13)0.0180 (9)
S1H0.5134 (3)0.57701 (13)0.19453 (10)0.01859 (12)
S2H0.3752 (3)0.59615 (14)0.30409 (10)0.01728 (12)
C1H0.5824 (6)0.5636 (5)0.2497 (2)0.0138 (4)
C2H0.6986 (6)0.5424 (5)0.2461 (3)0.0192 (4)
H2H0.74050.53780.21330.023*
C3H0.7526 (8)0.5282 (5)0.2895 (3)0.0211 (5)
H3H0.83140.51310.28690.025*
C4H0.6921 (8)0.5358 (5)0.3372 (3)0.0214 (5)
H4H0.72960.52690.36720.026*
C5H0.5772 (7)0.5565 (5)0.3415 (3)0.0177 (4)
H5H0.53590.56080.37440.021*
C6H0.5218 (5)0.5709 (5)0.2977 (3)0.0145 (4)
As1I0.10658 (15)0.78063 (8)0.26323 (6)0.0169 (4)
Cl1I0.1002 (4)0.67640 (15)0.29218 (13)0.0196 (9)
S1I0.0732 (3)0.82251 (14)0.27773 (10)0.01859 (12)
S2I0.0997 (3)0.78897 (15)0.17882 (11)0.01728 (12)
C1I0.1218 (6)0.8207 (5)0.2198 (3)0.0138 (4)
C2I0.2366 (7)0.8343 (6)0.2169 (3)0.0192 (4)
H2I0.28840.84130.24680.023*
C3I0.2740 (8)0.8375 (6)0.1709 (3)0.0211 (5)
H3I0.35230.84650.16900.025*
C4I0.1993 (7)0.8277 (5)0.1267 (3)0.0214 (5)
H4I0.22680.83180.09460.026*
C5I0.0856 (7)0.8122 (5)0.1293 (3)0.0177 (4)
H5I0.03460.80420.09940.021*
C6I0.0459 (6)0.8084 (5)0.1761 (3)0.0145 (4)
As1J0.38660 (15)0.20640 (7)0.30962 (5)0.0162 (4)
Cl1J0.4337 (4)0.12745 (16)0.24435 (12)0.0239 (9)
S1J0.5394 (3)0.27949 (15)0.30325 (12)0.02180 (17)
S2J0.4339 (3)0.17916 (14)0.37705 (9)0.01949 (15)
C1J0.6196 (6)0.2647 (4)0.3458 (3)0.0170 (5)
C2J0.7283 (7)0.2978 (5)0.3482 (4)0.0233 (6)
H2J0.75890.32720.32630.028*
C3J0.7924 (8)0.2884 (4)0.3818 (4)0.0248 (6)
H3J0.86750.31080.38260.030*
C4J0.7485 (7)0.2464 (4)0.4147 (4)0.0236 (6)
H4J0.79230.24130.43890.028*
C5J0.6405 (7)0.2119 (4)0.4121 (3)0.0213 (6)
H5J0.61130.18180.43360.026*
C6J0.5739 (6)0.2211 (4)0.3780 (3)0.0155 (5)
As1K0.19593 (15)0.03025 (7)0.28511 (5)0.0206 (4)
Cl1K0.1541 (4)0.10972 (17)0.35144 (12)0.0265 (10)
S1K0.0414 (3)0.04071 (13)0.28696 (10)0.02180 (17)
S2K0.1578 (3)0.06264 (14)0.21800 (9)0.01949 (15)
C1K0.0350 (6)0.0206 (4)0.2451 (3)0.0170 (5)
C2K0.1446 (6)0.0521 (4)0.2406 (3)0.0233 (6)
H2K0.17970.08140.26210.028*
C3K0.2025 (8)0.0411 (4)0.2050 (3)0.0248 (6)
H3K0.27720.06300.20160.030*
C4K0.1510 (7)0.0022 (5)0.1739 (4)0.0236 (6)
H4K0.19150.01070.15000.028*
C5K0.0411 (7)0.0331 (5)0.1776 (4)0.0213 (6)
H5K0.00620.06140.15520.026*
C6K0.0187 (6)0.0231 (4)0.2134 (3)0.0155 (5)
As1L0.48160 (15)0.02051 (7)0.32854 (5)0.0172 (4)
Cl1L0.4912 (4)0.08174 (16)0.29245 (14)0.0252 (10)
S1L0.6604 (3)0.06549 (15)0.31631 (11)0.0298 (2)
S2L0.4876 (3)0.02071 (16)0.41164 (11)0.0237 (2)
C1L0.7085 (6)0.0575 (5)0.3727 (3)0.0195 (6)
C2L0.8226 (7)0.0732 (6)0.3766 (3)0.0267 (8)
H2L0.87400.08530.34810.032*
C3L0.8614 (8)0.0713 (6)0.4211 (3)0.0255 (7)
H3L0.93980.08050.42290.031*
C4L0.7865 (8)0.0557 (5)0.4639 (3)0.0224 (7)
H4L0.81360.05500.49500.027*
C5L0.6723 (7)0.0415 (5)0.4609 (3)0.0208 (7)
H5L0.62090.03160.49020.025*
C6L0.6331 (6)0.0415 (5)0.4151 (3)0.0188 (6)
As1M0.24744 (16)0.14149 (8)0.35676 (6)0.0257 (4)
Cl1M0.2145 (4)0.04153 (15)0.38307 (13)0.0196 (9)
S1M0.0816 (2)0.19533 (12)0.38431 (10)0.0298 (2)
S2M0.2140 (2)0.16234 (12)0.27644 (9)0.0237 (2)
C1M0.0101 (6)0.2059 (4)0.3300 (2)0.0195 (6)
C2M0.1060 (6)0.2286 (5)0.3352 (3)0.0267 (8)
H2M0.14530.23600.36790.032*
C3M0.1623 (7)0.2400 (5)0.2930 (3)0.0255 (7)
H3M0.24110.25490.29630.031*
C4M0.1044 (7)0.2299 (5)0.2457 (3)0.0224 (7)
H4M0.14330.24000.21610.027*
C5M0.0093 (7)0.2053 (4)0.2405 (3)0.0208 (7)
H5M0.04730.19670.20800.025*
C6M0.0679 (5)0.1931 (5)0.2832 (3)0.0188 (6)
As1N0.52688 (16)0.16012 (8)0.39010 (6)0.0170 (4)
Cl1N0.5473 (4)0.26210 (15)0.37908 (13)0.0198 (10)
S1N0.6980 (3)0.11469 (15)0.36380 (12)0.01859 (12)
S2N0.5505 (3)0.12801 (16)0.47312 (11)0.01728 (12)
C1N0.7630 (6)0.1034 (5)0.4201 (3)0.0138 (4)
C2N0.8788 (6)0.0859 (4)0.4178 (3)0.0192 (4)
H2N0.92380.08320.38530.023*
C3N0.9282 (7)0.0724 (4)0.4626 (3)0.0211 (5)
H3N1.00750.06050.46090.025*
C4N0.8635 (7)0.0761 (4)0.5103 (3)0.0214 (5)
H4N0.89840.06670.54110.026*
C5N0.7485 (7)0.0935 (5)0.5130 (3)0.0177 (4)
H5N0.70410.09590.54560.021*
C6N0.6972 (5)0.1075 (5)0.4680 (3)0.0145 (4)
As1O0.28603 (16)0.30870 (8)0.44169 (6)0.0168 (4)
Cl1O0.2780 (4)0.20458 (16)0.46041 (14)0.0237 (10)
S1O0.1068 (3)0.34932 (15)0.46158 (11)0.01859 (12)
S2O0.2743 (3)0.33009 (13)0.35737 (11)0.01728 (12)
C1O0.0541 (6)0.3546 (5)0.4027 (3)0.0138 (4)
C2O0.0611 (6)0.3673 (5)0.4009 (3)0.0192 (4)
H2O0.11200.36940.43190.023*
C3O0.1011 (7)0.3767 (5)0.3534 (3)0.0211 (5)
H3O0.17960.38710.35180.025*
C4O0.0281 (7)0.3711 (4)0.3083 (3)0.0214 (5)
H4O0.05670.37670.27630.026*
C5O0.0860 (7)0.3575 (4)0.3097 (3)0.0177 (4)
H5O0.13630.35460.27860.021*
C6O0.1269 (5)0.3479 (4)0.3569 (3)0.0145 (4)
As1P0.56272 (15)0.32373 (7)0.48669 (6)0.0171 (4)
Cl1P0.6091 (4)0.41066 (16)0.43140 (12)0.0299 (10)
S1P0.7137 (3)0.25233 (12)0.47392 (10)0.02180 (17)
S2P0.6100 (3)0.33733 (13)0.55959 (10)0.01949 (15)
C1P0.7954 (6)0.2604 (4)0.5188 (3)0.0170 (5)
C2P0.9066 (6)0.2275 (5)0.5170 (3)0.0233 (6)
H2P0.93810.20370.49080.028*
C3P0.9696 (8)0.2303 (5)0.5543 (3)0.0248 (6)
H3P1.04490.20780.55390.030*
C4P0.9252 (7)0.2650 (4)0.5918 (3)0.0236 (6)
H4P0.97010.26580.61710.028*
C5P0.8158 (7)0.2992 (4)0.5937 (3)0.0213 (6)
H5P0.78650.32450.61890.026*
C6P0.7508 (6)0.2949 (4)0.5573 (3)0.0155 (5)
As1Q0.35065 (15)0.49843 (7)0.48112 (6)0.0245 (4)
Cl1Q0.3265 (4)0.40710 (17)0.53698 (13)0.0284 (11)
S1Q0.1751 (2)0.55200 (13)0.48894 (10)0.0298 (2)
S2Q0.3381 (3)0.47622 (13)0.40648 (10)0.0237 (2)
C1Q0.1243 (6)0.5350 (4)0.4368 (3)0.0195 (6)
C2Q0.0105 (7)0.5571 (4)0.4309 (3)0.0267 (8)
H2Q0.03840.57790.45590.032*
C3Q0.0301 (8)0.5483 (5)0.3884 (3)0.0255 (7)
H3Q0.10690.56390.38420.031*
C4Q0.0396 (8)0.5171 (5)0.3518 (4)0.0224 (7)
H4Q0.01060.51070.32310.027*
C5Q0.1513 (7)0.4956 (5)0.3576 (3)0.0208 (7)
H5Q0.19930.47390.33270.025*
C6Q0.1946 (6)0.5051 (5)0.3992 (3)0.0188 (6)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
As1A0.0166 (10)0.0182 (9)0.0218 (8)0.0022 (8)0.0083 (7)0.0053 (7)
Cl1A0.021 (3)0.0201 (17)0.0314 (18)0.0019 (17)0.0025 (17)0.0043 (14)
S1A0.0192 (3)0.0209 (3)0.0155 (3)0.0008 (2)0.0014 (2)0.0069 (2)
S2A0.0139 (3)0.0207 (3)0.0162 (3)0.0023 (2)0.0005 (2)0.0039 (2)
C1A0.0170 (8)0.0081 (10)0.0156 (9)0.0019 (8)0.0020 (7)0.0013 (8)
C2A0.0162 (9)0.0183 (12)0.0215 (10)0.0036 (9)0.0026 (8)0.0042 (9)
C3A0.0124 (10)0.0215 (13)0.0284 (11)0.0036 (10)0.0034 (7)0.0020 (10)
C4A0.0216 (10)0.0218 (13)0.0211 (10)0.0048 (10)0.0092 (8)0.0004 (10)
C5A0.0189 (9)0.0177 (12)0.0160 (9)0.0046 (9)0.0011 (8)0.0021 (9)
C6A0.0143 (9)0.0114 (11)0.0180 (9)0.0029 (8)0.0024 (7)0.0031 (8)
As1B0.0186 (10)0.0195 (9)0.0471 (8)0.0016 (7)0.0122 (7)0.0102 (6)
Cl1B0.027 (2)0.0308 (17)0.0234 (16)0.0012 (16)0.0048 (15)0.0080 (13)
S1B0.0237 (5)0.0299 (5)0.0417 (6)0.0043 (4)0.0109 (4)0.0237 (5)
S2B0.0151 (4)0.0319 (5)0.0177 (4)0.0011 (4)0.0015 (3)0.0043 (3)
C1B0.0192 (11)0.0121 (14)0.0299 (15)0.0026 (11)0.0058 (11)0.0079 (13)
C2B0.0190 (13)0.0247 (18)0.0409 (19)0.0000 (13)0.0039 (13)0.0197 (16)
C3B0.0157 (14)0.0212 (16)0.0417 (19)0.0023 (13)0.0074 (11)0.0088 (14)
C4B0.0236 (14)0.0189 (17)0.0255 (15)0.0070 (13)0.0080 (12)0.0002 (12)
C5B0.0234 (13)0.0161 (18)0.0185 (13)0.0035 (13)0.0021 (11)0.0046 (12)
C6B0.0158 (12)0.0172 (15)0.0201 (13)0.0046 (11)0.0017 (9)0.0037 (11)
As1C0.0186 (9)0.0168 (8)0.0210 (7)0.0021 (7)0.0057 (6)0.0066 (5)
Cl1C0.030 (3)0.0302 (18)0.0207 (16)0.0060 (17)0.0070 (17)0.0050 (13)
S1C0.0237 (5)0.0299 (5)0.0417 (6)0.0043 (4)0.0109 (4)0.0237 (5)
S2C0.0151 (4)0.0319 (5)0.0177 (4)0.0011 (4)0.0015 (3)0.0043 (3)
C1C0.0192 (11)0.0121 (14)0.0299 (15)0.0026 (11)0.0058 (11)0.0079 (13)
C2C0.0190 (13)0.0247 (18)0.0409 (19)0.0000 (13)0.0039 (13)0.0197 (16)
C3C0.0157 (14)0.0212 (16)0.0417 (19)0.0023 (13)0.0074 (11)0.0088 (14)
C4C0.0236 (14)0.0189 (17)0.0255 (15)0.0070 (13)0.0080 (12)0.0002 (12)
C5C0.0234 (13)0.0161 (18)0.0185 (13)0.0035 (13)0.0021 (11)0.0046 (12)
C6C0.0158 (12)0.0172 (15)0.0201 (13)0.0046 (11)0.0017 (9)0.0037 (11)
As1D0.0249 (10)0.0174 (8)0.0372 (7)0.0034 (7)0.0164 (6)0.0026 (6)
Cl1D0.029 (3)0.0270 (18)0.0176 (15)0.0024 (17)0.0006 (16)0.0031 (13)
S1D0.0236 (4)0.0202 (4)0.0240 (4)0.0028 (3)0.0087 (3)0.0121 (3)
S2D0.0189 (3)0.0215 (4)0.0181 (4)0.0016 (3)0.0005 (3)0.0077 (3)
C1D0.0207 (11)0.0159 (13)0.0145 (13)0.0046 (9)0.0035 (10)0.0012 (10)
C2D0.0217 (13)0.0256 (16)0.0192 (14)0.0019 (11)0.0009 (10)0.0053 (12)
C3D0.0178 (13)0.0289 (17)0.0238 (15)0.0038 (12)0.0036 (10)0.0022 (11)
C4D0.0232 (13)0.0319 (18)0.0177 (14)0.0112 (12)0.0068 (11)0.0000 (11)
C5D0.0269 (13)0.0243 (16)0.0149 (13)0.0071 (11)0.0025 (10)0.0061 (11)
C6D0.0164 (11)0.0159 (13)0.0135 (12)0.0046 (9)0.0005 (9)0.0013 (9)
As1E0.0153 (10)0.0150 (8)0.0138 (7)0.0028 (7)0.0026 (6)0.0040 (6)
Cl1E0.026 (2)0.0206 (16)0.0180 (14)0.0020 (16)0.0032 (14)0.0027 (12)
S1E0.0236 (4)0.0202 (4)0.0240 (4)0.0028 (3)0.0087 (3)0.0121 (3)
S2E0.0189 (3)0.0215 (4)0.0181 (4)0.0016 (3)0.0005 (3)0.0077 (3)
C1E0.0207 (11)0.0159 (13)0.0145 (13)0.0046 (9)0.0035 (10)0.0012 (10)
C2E0.0217 (13)0.0256 (16)0.0192 (14)0.0019 (11)0.0009 (10)0.0053 (12)
C3E0.0178 (13)0.0289 (17)0.0238 (15)0.0038 (12)0.0036 (10)0.0022 (11)
C4E0.0232 (13)0.0319 (18)0.0177 (14)0.0112 (12)0.0068 (11)0.0000 (11)
C5E0.0269 (13)0.0243 (16)0.0149 (13)0.0071 (11)0.0025 (10)0.0061 (11)
C6E0.0164 (11)0.0159 (13)0.0135 (12)0.0046 (9)0.0005 (9)0.0013 (9)
As1F0.0147 (10)0.0149 (9)0.0177 (7)0.0005 (8)0.0045 (7)0.0049 (6)
Cl1F0.019 (3)0.0157 (16)0.0158 (16)0.0006 (16)0.0055 (16)0.0050 (13)
S1F0.0192 (3)0.0209 (3)0.0155 (3)0.0008 (2)0.0014 (2)0.0069 (2)
S2F0.0139 (3)0.0207 (3)0.0162 (3)0.0023 (2)0.0005 (2)0.0039 (2)
C1F0.0170 (8)0.0081 (10)0.0156 (9)0.0019 (8)0.0020 (7)0.0013 (8)
C2F0.0162 (9)0.0183 (12)0.0215 (10)0.0036 (9)0.0026 (8)0.0042 (9)
C3F0.0124 (10)0.0215 (13)0.0284 (11)0.0036 (10)0.0034 (7)0.0020 (10)
C4F0.0216 (10)0.0218 (13)0.0211 (10)0.0048 (10)0.0092 (8)0.0004 (10)
C5F0.0189 (9)0.0177 (12)0.0160 (9)0.0046 (9)0.0011 (8)0.0021 (9)
C6F0.0143 (9)0.0114 (11)0.0180 (9)0.0029 (8)0.0024 (7)0.0031 (8)
As1G0.0143 (10)0.0169 (9)0.0153 (7)0.0039 (7)0.0027 (7)0.0070 (6)
Cl1G0.022 (3)0.0170 (17)0.0158 (17)0.0039 (17)0.0033 (17)0.0024 (13)
S1G0.0192 (3)0.0209 (3)0.0155 (3)0.0008 (2)0.0014 (2)0.0069 (2)
S2G0.0139 (3)0.0207 (3)0.0162 (3)0.0023 (2)0.0005 (2)0.0039 (2)
C1G0.0170 (8)0.0081 (10)0.0156 (9)0.0019 (8)0.0020 (7)0.0013 (8)
C2G0.0162 (9)0.0183 (12)0.0215 (10)0.0036 (9)0.0026 (8)0.0042 (9)
C3G0.0124 (10)0.0215 (13)0.0284 (11)0.0036 (10)0.0034 (7)0.0020 (10)
C4G0.0216 (10)0.0218 (13)0.0211 (10)0.0048 (10)0.0092 (8)0.0004 (10)
C5G0.0189 (9)0.0177 (12)0.0160 (9)0.0046 (9)0.0011 (8)0.0021 (9)
C6G0.0143 (9)0.0114 (11)0.0180 (9)0.0029 (8)0.0024 (7)0.0031 (8)
As1H0.0143 (9)0.0193 (9)0.0172 (6)0.0034 (7)0.0026 (6)0.0070 (6)
Cl1H0.020 (3)0.0165 (16)0.0169 (17)0.0010 (17)0.0038 (17)0.0038 (13)
S1H0.0192 (3)0.0209 (3)0.0155 (3)0.0008 (2)0.0014 (2)0.0069 (2)
S2H0.0139 (3)0.0207 (3)0.0162 (3)0.0023 (2)0.0005 (2)0.0039 (2)
C1H0.0170 (8)0.0081 (10)0.0156 (9)0.0019 (8)0.0020 (7)0.0013 (8)
C2H0.0162 (9)0.0183 (12)0.0215 (10)0.0036 (9)0.0026 (8)0.0042 (9)
C3H0.0124 (10)0.0215 (13)0.0284 (11)0.0036 (10)0.0034 (7)0.0020 (10)
C4H0.0216 (10)0.0218 (13)0.0211 (10)0.0048 (10)0.0092 (8)0.0004 (10)
C5H0.0189 (9)0.0177 (12)0.0160 (9)0.0046 (9)0.0011 (8)0.0021 (9)
C6H0.0143 (9)0.0114 (11)0.0180 (9)0.0029 (8)0.0024 (7)0.0031 (8)
As1I0.0153 (10)0.0190 (9)0.0185 (7)0.0014 (8)0.0054 (7)0.0074 (6)
Cl1I0.023 (3)0.0198 (17)0.0158 (16)0.0028 (16)0.0058 (17)0.0025 (13)
S1I0.0192 (3)0.0209 (3)0.0155 (3)0.0008 (2)0.0014 (2)0.0069 (2)
S2I0.0139 (3)0.0207 (3)0.0162 (3)0.0023 (2)0.0005 (2)0.0039 (2)
C1I0.0170 (8)0.0081 (10)0.0156 (9)0.0019 (8)0.0020 (7)0.0013 (8)
C2I0.0162 (9)0.0183 (12)0.0215 (10)0.0036 (9)0.0026 (8)0.0042 (9)
C3I0.0124 (10)0.0215 (13)0.0284 (11)0.0036 (10)0.0034 (7)0.0020 (10)
C4I0.0216 (10)0.0218 (13)0.0211 (10)0.0048 (10)0.0092 (8)0.0004 (10)
C5I0.0189 (9)0.0177 (12)0.0160 (9)0.0046 (9)0.0011 (8)0.0021 (9)
C6I0.0143 (9)0.0114 (11)0.0180 (9)0.0029 (8)0.0024 (7)0.0031 (8)
As1J0.0128 (9)0.0198 (8)0.0180 (7)0.0031 (7)0.0020 (6)0.0082 (6)
Cl1J0.027 (3)0.0175 (17)0.0234 (15)0.0000 (16)0.0002 (15)0.0041 (12)
S1J0.0236 (4)0.0202 (4)0.0240 (4)0.0028 (3)0.0087 (3)0.0121 (3)
S2J0.0189 (3)0.0215 (4)0.0181 (4)0.0016 (3)0.0005 (3)0.0077 (3)
C1J0.0207 (11)0.0159 (13)0.0145 (13)0.0046 (9)0.0035 (10)0.0012 (10)
C2J0.0217 (13)0.0256 (16)0.0192 (14)0.0019 (11)0.0009 (10)0.0053 (12)
C3J0.0178 (13)0.0289 (17)0.0238 (15)0.0038 (12)0.0036 (10)0.0022 (11)
C4J0.0232 (13)0.0319 (18)0.0177 (14)0.0112 (12)0.0068 (11)0.0000 (11)
C5J0.0269 (13)0.0243 (16)0.0149 (13)0.0071 (11)0.0025 (10)0.0061 (11)
C6J0.0164 (11)0.0159 (13)0.0135 (12)0.0046 (9)0.0005 (9)0.0013 (9)
As1K0.0178 (9)0.0192 (8)0.0274 (7)0.0028 (7)0.0061 (6)0.0083 (6)
Cl1K0.024 (3)0.0245 (18)0.0262 (16)0.0011 (17)0.0016 (16)0.0041 (13)
S1K0.0236 (4)0.0202 (4)0.0240 (4)0.0028 (3)0.0087 (3)0.0121 (3)
S2K0.0189 (3)0.0215 (4)0.0181 (4)0.0016 (3)0.0005 (3)0.0077 (3)
C1K0.0207 (11)0.0159 (13)0.0145 (13)0.0046 (9)0.0035 (10)0.0012 (10)
C2K0.0217 (13)0.0256 (16)0.0192 (14)0.0019 (11)0.0009 (10)0.0053 (12)
C3K0.0178 (13)0.0289 (17)0.0238 (15)0.0038 (12)0.0036 (10)0.0022 (11)
C4K0.0232 (13)0.0319 (18)0.0177 (14)0.0112 (12)0.0068 (11)0.0000 (11)
C5K0.0269 (13)0.0243 (16)0.0149 (13)0.0071 (11)0.0025 (10)0.0061 (11)
C6K0.0164 (11)0.0159 (13)0.0135 (12)0.0046 (9)0.0005 (9)0.0013 (9)
As1L0.0159 (10)0.0234 (9)0.0146 (7)0.0045 (8)0.0019 (6)0.0079 (6)
Cl1L0.024 (3)0.0295 (17)0.0205 (16)0.0080 (16)0.0054 (16)0.0030 (13)
S1L0.0237 (5)0.0299 (5)0.0417 (6)0.0043 (4)0.0109 (4)0.0237 (5)
S2L0.0151 (4)0.0319 (5)0.0177 (4)0.0011 (4)0.0015 (3)0.0043 (3)
C1L0.0192 (11)0.0121 (14)0.0299 (15)0.0026 (11)0.0058 (11)0.0079 (13)
C2L0.0190 (13)0.0247 (18)0.0409 (19)0.0000 (13)0.0039 (13)0.0197 (16)
C3L0.0157 (14)0.0212 (16)0.0417 (19)0.0023 (13)0.0074 (11)0.0088 (14)
C4L0.0236 (14)0.0189 (17)0.0255 (15)0.0070 (13)0.0080 (12)0.0002 (12)
C5L0.0234 (13)0.0161 (18)0.0185 (13)0.0035 (13)0.0021 (11)0.0046 (12)
C6L0.0158 (12)0.0172 (15)0.0201 (13)0.0046 (11)0.0017 (9)0.0037 (11)
As1M0.0174 (9)0.0178 (8)0.0460 (8)0.0027 (7)0.0127 (7)0.0090 (6)
Cl1M0.020 (2)0.0160 (15)0.0195 (16)0.0010 (15)0.0006 (15)0.0001 (12)
S1M0.0237 (5)0.0299 (5)0.0417 (6)0.0043 (4)0.0109 (4)0.0237 (5)
S2M0.0151 (4)0.0319 (5)0.0177 (4)0.0011 (4)0.0015 (3)0.0043 (3)
C1M0.0192 (11)0.0121 (14)0.0299 (15)0.0026 (11)0.0058 (11)0.0079 (13)
C2M0.0190 (13)0.0247 (18)0.0409 (19)0.0000 (13)0.0039 (13)0.0197 (16)
C3M0.0157 (14)0.0212 (16)0.0417 (19)0.0023 (13)0.0074 (11)0.0088 (14)
C4M0.0236 (14)0.0189 (17)0.0255 (15)0.0070 (13)0.0080 (12)0.0002 (12)
C5M0.0234 (13)0.0161 (18)0.0185 (13)0.0035 (13)0.0021 (11)0.0046 (12)
C6M0.0158 (12)0.0172 (15)0.0201 (13)0.0046 (11)0.0017 (9)0.0037 (11)
As1N0.0150 (10)0.0189 (9)0.0188 (7)0.0032 (8)0.0048 (7)0.0056 (6)
Cl1N0.021 (3)0.0165 (16)0.0203 (16)0.0002 (17)0.0030 (16)0.0029 (13)
S1N0.0192 (3)0.0209 (3)0.0155 (3)0.0008 (2)0.0014 (2)0.0069 (2)
S2N0.0139 (3)0.0207 (3)0.0162 (3)0.0023 (2)0.0005 (2)0.0039 (2)
C1N0.0170 (8)0.0081 (10)0.0156 (9)0.0019 (8)0.0020 (7)0.0013 (8)
C2N0.0162 (9)0.0183 (12)0.0215 (10)0.0036 (9)0.0026 (8)0.0042 (9)
C3N0.0124 (10)0.0215 (13)0.0284 (11)0.0036 (10)0.0034 (7)0.0020 (10)
C4N0.0216 (10)0.0218 (13)0.0211 (10)0.0048 (10)0.0092 (8)0.0004 (10)
C5N0.0189 (9)0.0177 (12)0.0160 (9)0.0046 (9)0.0011 (8)0.0021 (9)
C6N0.0143 (9)0.0114 (11)0.0180 (9)0.0029 (8)0.0024 (7)0.0031 (8)
As1O0.0176 (11)0.0191 (9)0.0155 (7)0.0020 (8)0.0045 (7)0.0071 (7)
Cl1O0.021 (3)0.0187 (17)0.0318 (18)0.0001 (17)0.0057 (17)0.0075 (14)
S1O0.0192 (3)0.0209 (3)0.0155 (3)0.0008 (2)0.0014 (2)0.0069 (2)
S2O0.0139 (3)0.0207 (3)0.0162 (3)0.0023 (2)0.0005 (2)0.0039 (2)
C1O0.0170 (8)0.0081 (10)0.0156 (9)0.0019 (8)0.0020 (7)0.0013 (8)
C2O0.0162 (9)0.0183 (12)0.0215 (10)0.0036 (9)0.0026 (8)0.0042 (9)
C3O0.0124 (10)0.0215 (13)0.0284 (11)0.0036 (10)0.0034 (7)0.0020 (10)
C4O0.0216 (10)0.0218 (13)0.0211 (10)0.0048 (10)0.0092 (8)0.0004 (10)
C5O0.0189 (9)0.0177 (12)0.0160 (9)0.0046 (9)0.0011 (8)0.0021 (9)
C6O0.0143 (9)0.0114 (11)0.0180 (9)0.0029 (8)0.0024 (7)0.0031 (8)
As1P0.0130 (9)0.0197 (9)0.0216 (7)0.0025 (7)0.0047 (6)0.0088 (6)
Cl1P0.025 (2)0.0335 (18)0.0199 (15)0.0011 (16)0.0010 (15)0.0068 (13)
S1P0.0236 (4)0.0202 (4)0.0240 (4)0.0028 (3)0.0087 (3)0.0121 (3)
S2P0.0189 (3)0.0215 (4)0.0181 (4)0.0016 (3)0.0005 (3)0.0077 (3)
C1P0.0207 (11)0.0159 (13)0.0145 (13)0.0046 (9)0.0035 (10)0.0012 (10)
C2P0.0217 (13)0.0256 (16)0.0192 (14)0.0019 (11)0.0009 (10)0.0053 (12)
C3P0.0178 (13)0.0289 (17)0.0238 (15)0.0038 (12)0.0036 (10)0.0022 (11)
C4P0.0232 (13)0.0319 (18)0.0177 (14)0.0112 (12)0.0068 (11)0.0000 (11)
C5P0.0269 (13)0.0243 (16)0.0149 (13)0.0071 (11)0.0025 (10)0.0061 (11)
C6P0.0164 (11)0.0159 (13)0.0135 (12)0.0046 (9)0.0005 (9)0.0013 (9)
As1Q0.0222 (9)0.0172 (8)0.0371 (7)0.0031 (7)0.0138 (6)0.0048 (6)
Cl1Q0.027 (3)0.0340 (19)0.0139 (15)0.0054 (17)0.0011 (16)0.0018 (13)
S1Q0.0237 (5)0.0299 (5)0.0417 (6)0.0043 (4)0.0109 (4)0.0237 (5)
S2Q0.0151 (4)0.0319 (5)0.0177 (4)0.0011 (4)0.0015 (3)0.0043 (3)
C1Q0.0192 (11)0.0121 (14)0.0299 (15)0.0026 (11)0.0058 (11)0.0079 (13)
C2Q0.0190 (13)0.0247 (18)0.0409 (19)0.0000 (13)0.0039 (13)0.0197 (16)
C3Q0.0157 (14)0.0212 (16)0.0417 (19)0.0023 (13)0.0074 (11)0.0088 (14)
C4Q0.0236 (14)0.0189 (17)0.0255 (15)0.0070 (13)0.0080 (12)0.0002 (12)
C5Q0.0234 (13)0.0161 (18)0.0185 (13)0.0035 (13)0.0021 (11)0.0046 (12)
C6Q0.0158 (12)0.0172 (15)0.0201 (13)0.0046 (11)0.0017 (9)0.0037 (11)
Geometric parameters (Å, º) top
As1A—S1A2.207 (4)C2I—H2I0.9500
As1A—S2A2.212 (3)C3I—C4I1.392 (7)
As1A—Cl1A2.298 (3)C3I—H3I0.9500
S1A—C1A1.769 (6)C4I—C5I1.379 (7)
S2A—C6A1.767 (6)C4I—H4I0.9500
C1A—C2A1.392 (7)C5I—C6I1.395 (7)
C1A—C6A1.402 (7)C5I—H5I0.9500
C2A—C3A1.386 (7)As1J—S1J2.208 (4)
C2A—H2A0.9500As1J—S2J2.228 (3)
C3A—C4A1.382 (7)As1J—Cl1J2.279 (3)
C3A—H3A0.9500S1J—C1J1.756 (6)
C4A—C5A1.371 (7)S2J—C6J1.771 (6)
C4A—H4A0.9500C1J—C2J1.382 (7)
C5A—C6A1.391 (7)C1J—C6J1.402 (7)
C5A—H5A0.9500C2J—C3J1.372 (7)
As1B—S1B2.197 (3)C2J—H2J0.9500
As1B—S2B2.219 (3)C3J—C4J1.387 (7)
As1B—Cl1B2.280 (3)C3J—H3J0.9500
S1B—C1B1.752 (6)C4J—C5J1.385 (8)
S2B—C6B1.778 (6)C4J—H4J0.9500
C1B—C6B1.386 (7)C5J—C6J1.403 (7)
C1B—C2B1.402 (7)C5J—H5J0.9500
C2B—C3B1.377 (7)As1K—S1K2.188 (3)
C2B—H2B0.9500As1K—S2K2.232 (3)
C3B—C4B1.378 (7)As1K—Cl1K2.283 (3)
C3B—H3B0.9500S1K—C1K1.767 (6)
C4B—C5B1.379 (7)S2K—C6K1.754 (6)
C4B—H4B0.9500C1K—C2K1.388 (7)
C5B—C6B1.391 (7)C1K—C6K1.414 (7)
C5B—H5B0.9500C2K—C3K1.376 (7)
As1C—S2C2.207 (3)C2K—H2K0.9500
As1C—S1C2.218 (4)C3K—C4K1.390 (7)
As1C—Cl1C2.280 (3)C3K—H3K0.9500
S1C—C1C1.771 (6)C4K—C5K1.384 (8)
S2C—C6C1.766 (6)C4K—H4K0.9500
C1C—C6C1.389 (7)C5K—C6K1.386 (7)
C1C—C2C1.396 (7)C5K—H5K0.9500
C2C—C3C1.379 (7)As1L—S1L2.210 (4)
C2C—H2C0.9500As1L—S2L2.225 (3)
C3C—C4C1.385 (8)As1L—Cl1L2.291 (3)
C3C—H3C0.9500S1L—C1L1.765 (6)
C4C—C5C1.385 (8)S2L—C6L1.764 (6)
C4C—H4C0.9500C1L—C2L1.389 (7)
C5C—C6C1.390 (7)C1L—C6L1.393 (7)
C5C—H5C0.9500C2L—C3L1.365 (7)
As1D—S1D2.200 (3)C2L—H2L0.9500
As1D—S2D2.226 (3)C3L—C4L1.396 (7)
As1D—Cl1D2.288 (3)C3L—H3L0.9500
S1D—C1D1.749 (6)C4L—C5L1.385 (8)
S2D—C6D1.753 (6)C4L—H4L0.9500
C1D—C2D1.401 (7)C5L—C6L1.389 (7)
C1D—C6D1.403 (7)C5L—H5L0.9500
C2D—C3D1.370 (7)As1M—S2M2.173 (3)
C2D—H2D0.9500As1M—S1M2.224 (3)
C3D—C4D1.392 (8)As1M—Cl1M2.293 (3)
C3D—H3D0.9500S1M—C1M1.764 (6)
C4D—C5D1.371 (8)S2M—C6M1.772 (6)
C4D—H4D0.9500C1M—C6M1.383 (7)
C5D—C6D1.387 (7)C1M—C2M1.402 (7)
C5D—H5D0.9500C2M—C3M1.367 (7)
As1E—S1E2.215 (4)C2M—H2M0.9500
As1E—S2E2.216 (3)C3M—C4M1.377 (7)
As1E—Cl1E2.289 (3)C3M—H3M0.9500
S1E—C1E1.747 (6)C4M—C5M1.382 (7)
S2E—C6E1.774 (6)C4M—H4M0.9500
C1E—C6E1.389 (7)C5M—C6M1.393 (7)
C1E—C2E1.397 (7)C5M—H5M0.9500
C2E—C3E1.375 (8)As1N—S1N2.197 (4)
C2E—H2E0.9500As1N—S2N2.211 (3)
C3E—C4E1.370 (8)As1N—Cl1N2.300 (3)
C3E—H3E0.9500S1N—C1N1.763 (6)
C4E—C5E1.382 (8)S2N—C6N1.754 (6)
C4E—H4E0.9500C1N—C2N1.389 (7)
C5E—C6E1.397 (7)C1N—C6N1.398 (7)
C5E—H5E0.9500C2N—C3N1.375 (7)
As1F—S1F2.214 (4)C2N—H2N0.9500
As1F—S2F2.217 (3)C3N—C4N1.389 (7)
As1F—Cl1F2.290 (3)C3N—H3N0.9500
S1F—C1F1.763 (6)C4N—C5N1.378 (7)
S2F—C6F1.770 (6)C4N—H4N0.9500
C1F—C2F1.395 (7)C5N—C6N1.390 (7)
C1F—C6F1.402 (7)C5N—H5N0.9500
C2F—C3F1.375 (7)As1O—S2O2.209 (3)
C2F—H2F0.9500As1O—S1O2.214 (4)
C3F—C4F1.389 (7)As1O—Cl1O2.290 (3)
C3F—H3F0.9500S1O—C1O1.768 (6)
C4F—C5F1.369 (7)S2O—C6O1.774 (6)
C4F—H4F0.9500C1O—C2O1.393 (7)
C5F—C6F1.395 (7)C1O—C6O1.401 (7)
C5F—H5F0.9500C2O—C3O1.391 (7)
As1G—S1G2.203 (4)C2O—H2O0.9500
As1G—S2G2.209 (3)C3O—C4O1.382 (7)
As1G—Cl1G2.313 (3)C3O—H3O0.9500
S1G—C1G1.760 (6)C4O—C5O1.377 (7)
S2G—C6G1.761 (6)C4O—H4O0.9500
C1G—C6G1.394 (7)C5O—C6O1.389 (7)
C1G—C2G1.396 (7)C5O—H5O0.9500
C2G—C3G1.376 (7)As1P—S1P2.195 (3)
C2G—H2G0.9500As1P—S2P2.224 (3)
C3G—C4G1.393 (7)As1P—Cl1P2.277 (3)
C3G—H3G0.9500S1P—C1P1.754 (6)
C4G—C5G1.379 (8)S2P—C6P1.779 (6)
C4G—H4G0.9500C1P—C6P1.388 (7)
C5G—C6G1.393 (7)C1P—C2P1.402 (7)
C5G—H5G0.9500C2P—C3P1.382 (8)
As1H—S2H2.184 (3)C2P—H2P0.9500
As1H—S1H2.209 (3)C3P—C4P1.369 (7)
As1H—Cl1H2.304 (3)C3P—H3P0.9500
S1H—C1H1.757 (6)C4P—C5P1.391 (8)
S2H—C6H1.760 (6)C4P—H4P0.9500
C1H—C6H1.389 (7)C5P—C6P1.392 (7)
C1H—C2H1.399 (7)C5P—H5P0.9500
C2H—C3H1.373 (7)As1Q—S2Q2.195 (3)
C2H—H2H0.9500As1Q—S1Q2.226 (3)
C3H—C4H1.384 (7)As1Q—Cl1Q2.282 (3)
C3H—H3H0.9500S1Q—C1Q1.767 (6)
C4H—C5H1.382 (7)S2Q—C6Q1.770 (6)
C4H—H4H0.9500C1Q—C6Q1.394 (7)
C5H—C6H1.391 (7)C1Q—C2Q1.403 (7)
C5H—H5H0.9500C2Q—C3Q1.383 (7)
As1I—S1I2.209 (4)C2Q—H2Q0.9500
As1I—S2I2.227 (3)C3Q—C4Q1.388 (8)
As1I—Cl1I2.298 (3)C3Q—H3Q0.9500
S1I—C1I1.762 (6)C4Q—C5Q1.376 (8)
S2I—C6I1.761 (6)C4Q—H4Q0.9500
C1I—C2I1.392 (7)C5Q—C6Q1.388 (7)
C1I—C6I1.400 (7)C5Q—H5Q0.9500
C2I—C3I1.364 (7)
S1A—As1A—S2A93.10 (14)C2I—C3I—H3I119.5
S1A—As1A—Cl1A100.25 (15)C4I—C3I—H3I119.5
S2A—As1A—Cl1A99.52 (14)C5I—C4I—C3I120.1 (7)
C1A—S1A—As1A101.0 (3)C5I—C4I—H4I119.9
C6A—S2A—As1A100.9 (3)C3I—C4I—H4I119.9
C2A—C1A—C6A119.9 (6)C4I—C5I—C6I119.5 (7)
C2A—C1A—S1A120.2 (5)C4I—C5I—H5I120.2
C6A—C1A—S1A119.9 (5)C6I—C5I—H5I120.2
C3A—C2A—C1A119.9 (7)C5I—C6I—C1I119.7 (6)
C3A—C2A—H2A120.0C5I—C6I—S2I119.0 (5)
C1A—C2A—H2A120.0C1I—C6I—S2I121.2 (5)
C4A—C3A—C2A120.0 (7)S1J—As1J—S2J93.29 (14)
C4A—C3A—H3A120.0S1J—As1J—Cl1J100.91 (15)
C2A—C3A—H3A120.0S2J—As1J—Cl1J100.17 (13)
C5A—C4A—C3A120.4 (7)C1J—S1J—As1J102.1 (3)
C5A—C4A—H4A119.8C6J—S2J—As1J101.0 (3)
C3A—C4A—H4A119.8C2J—C1J—C6J120.0 (6)
C4A—C5A—C6A120.7 (7)C2J—C1J—S1J119.0 (6)
C4A—C5A—H5A119.6C6J—C1J—S1J121.0 (5)
C6A—C5A—H5A119.6C3J—C2J—C1J120.5 (7)
C5A—C6A—C1A119.0 (6)C3J—C2J—H2J119.8
C5A—C6A—S2A119.5 (5)C1J—C2J—H2J119.8
C1A—C6A—S2A121.3 (5)C2J—C3J—C4J120.6 (8)
S1B—As1B—S2B93.74 (12)C2J—C3J—H3J119.7
S1B—As1B—Cl1B100.21 (14)C4J—C3J—H3J119.7
S2B—As1B—Cl1B99.40 (13)C5J—C4J—C3J119.7 (7)
C1B—S1B—As1B101.7 (2)C5J—C4J—H4J120.2
C6B—S2B—As1B100.2 (2)C3J—C4J—H4J120.2
C6B—C1B—C2B119.9 (6)C4J—C5J—C6J120.3 (7)
C6B—C1B—S1B121.2 (5)C4J—C5J—H5J119.9
C2B—C1B—S1B118.9 (5)C6J—C5J—H5J119.9
C3B—C2B—C1B119.0 (7)C1J—C6J—C5J118.9 (6)
C3B—C2B—H2B120.5C1J—C6J—S2J121.3 (5)
C1B—C2B—H2B120.5C5J—C6J—S2J119.8 (5)
C2B—C3B—C4B120.5 (7)S1K—As1K—S2K93.15 (13)
C2B—C3B—H3B119.8S1K—As1K—Cl1K103.05 (14)
C4B—C3B—H3B119.8S2K—As1K—Cl1K100.12 (13)
C3B—C4B—C5B121.3 (7)C1K—S1K—As1K102.5 (3)
C3B—C4B—H4B119.4C6K—S2K—As1K101.4 (3)
C5B—C4B—H4B119.4C2K—C1K—C6K120.8 (6)
C4B—C5B—C6B118.6 (7)C2K—C1K—S1K119.2 (5)
C4B—C5B—H5B120.7C6K—C1K—S1K119.8 (5)
C6B—C5B—H5B120.7C3K—C2K—C1K120.1 (7)
C1B—C6B—C5B120.6 (6)C3K—C2K—H2K119.9
C1B—C6B—S2B121.6 (5)C1K—C2K—H2K119.9
C5B—C6B—S2B117.9 (5)C2K—C3K—C4K119.6 (7)
S2C—As1C—S1C93.22 (14)C2K—C3K—H3K120.2
S2C—As1C—Cl1C101.23 (14)C4K—C3K—H3K120.2
S1C—As1C—Cl1C99.80 (15)C5K—C4K—C3K120.6 (8)
C1C—S1C—As1C101.1 (3)C5K—C4K—H4K119.7
C6C—S2C—As1C101.9 (3)C3K—C4K—H4K119.7
C6C—C1C—C2C118.0 (6)C4K—C5K—C6K120.8 (7)
C6C—C1C—S1C121.4 (5)C4K—C5K—H5K119.6
C2C—C1C—S1C120.6 (5)C6K—C5K—H5K119.6
C3C—C2C—C1C121.1 (7)C5K—C6K—C1K118.0 (6)
C3C—C2C—H2C119.5C5K—C6K—S2K120.6 (5)
C1C—C2C—H2C119.5C1K—C6K—S2K121.4 (5)
C2C—C3C—C4C120.9 (8)S1L—As1L—S2L92.84 (14)
C2C—C3C—H3C119.6S1L—As1L—Cl1L100.52 (15)
C4C—C3C—H3C119.6S2L—As1L—Cl1L100.10 (14)
C5C—C4C—C3C118.4 (7)C1L—S1L—As1L101.5 (3)
C5C—C4C—H4C120.8C6L—S2L—As1L101.4 (3)
C3C—C4C—H4C120.8C2L—C1L—C6L119.6 (6)
C4C—C5C—C6C121.1 (7)C2L—C1L—S1L119.4 (6)
C4C—C5C—H5C119.5C6L—C1L—S1L120.8 (5)
C6C—C5C—H5C119.5C3L—C2L—C1L120.6 (7)
C1C—C6C—C5C120.5 (6)C3L—C2L—H2L119.7
C1C—C6C—S2C120.7 (5)C1L—C2L—H2L119.7
C5C—C6C—S2C118.8 (5)C2L—C3L—C4L120.3 (8)
S1D—As1D—S2D92.98 (12)C2L—C3L—H3L119.9
S1D—As1D—Cl1D100.92 (14)C4L—C3L—H3L119.9
S2D—As1D—Cl1D100.34 (13)C5L—C4L—C3L119.7 (7)
C1D—S1D—As1D102.3 (3)C5L—C4L—H4L120.2
C6D—S2D—As1D102.0 (2)C3L—C4L—H4L120.2
C2D—C1D—C6D119.3 (6)C4L—C5L—C6L119.9 (7)
C2D—C1D—S1D119.3 (5)C4L—C5L—H5L120.0
C6D—C1D—S1D121.4 (5)C6L—C5L—H5L120.0
C3D—C2D—C1D119.9 (7)C5L—C6L—C1L119.9 (6)
C3D—C2D—H2D120.1C5L—C6L—S2L119.0 (6)
C1D—C2D—H2D120.1C1L—C6L—S2L121.1 (5)
C2D—C3D—C4D120.4 (8)S2M—As1M—S1M93.56 (12)
C2D—C3D—H3D119.8S2M—As1M—Cl1M100.80 (13)
C4D—C3D—H3D119.8S1M—As1M—Cl1M100.12 (13)
C5D—C4D—C3D120.3 (8)C1M—S1M—As1M100.6 (2)
C5D—C4D—H4D119.8C6M—S2M—As1M101.4 (2)
C3D—C4D—H4D119.8C6M—C1M—C2M120.8 (6)
C4D—C5D—C6D120.1 (7)C6M—C1M—S1M120.6 (5)
C4D—C5D—H5D119.9C2M—C1M—S1M118.6 (5)
C6D—C5D—H5D119.9C3M—C2M—C1M119.6 (7)
C5D—C6D—C1D119.8 (6)C3M—C2M—H2M120.2
C5D—C6D—S2D119.5 (6)C1M—C2M—H2M120.2
C1D—C6D—S2D120.7 (5)C2M—C3M—C4M119.8 (8)
S1E—As1E—S2E93.24 (14)C2M—C3M—H3M120.1
S1E—As1E—Cl1E100.63 (14)C4M—C3M—H3M120.1
S2E—As1E—Cl1E99.72 (13)C3M—C4M—C5M121.2 (7)
C1E—S1E—As1E101.6 (3)C3M—C4M—H4M119.4
C6E—S2E—As1E100.8 (3)C5M—C4M—H4M119.4
C6E—C1E—C2E120.0 (6)C4M—C5M—C6M119.7 (7)
C6E—C1E—S1E121.4 (5)C4M—C5M—H5M120.1
C2E—C1E—S1E118.6 (6)C6M—C5M—H5M120.1
C3E—C2E—C1E120.2 (7)C1M—C6M—C5M118.8 (6)
C3E—C2E—H2E119.9C1M—C6M—S2M121.4 (5)
C1E—C2E—H2E119.9C5M—C6M—S2M119.9 (5)
C4E—C3E—C2E120.0 (8)S1N—As1N—S2N92.86 (14)
C4E—C3E—H3E120.0S1N—As1N—Cl1N101.13 (15)
C2E—C3E—H3E120.0S2N—As1N—Cl1N99.25 (14)
C3E—C4E—C5E120.8 (8)C1N—S1N—As1N101.0 (3)
C3E—C4E—H4E119.6C6N—S2N—As1N100.5 (3)
C5E—C4E—H4E119.6C2N—C1N—C6N119.9 (6)
C4E—C5E—C6E120.0 (7)C2N—C1N—S1N120.2 (5)
C4E—C5E—H5E120.0C6N—C1N—S1N119.8 (5)
C6E—C5E—H5E120.0C3N—C2N—C1N119.8 (7)
C1E—C6E—C5E119.0 (6)C3N—C2N—H2N120.1
C1E—C6E—S2E121.3 (5)C1N—C2N—H2N120.1
C5E—C6E—S2E119.7 (6)C2N—C3N—C4N120.7 (7)
S1F—As1F—S2F93.19 (14)C2N—C3N—H3N119.7
S1F—As1F—Cl1F99.56 (15)C4N—C3N—H3N119.7
S2F—As1F—Cl1F99.73 (13)C5N—C4N—C3N119.9 (7)
C1F—S1F—As1F101.3 (3)C5N—C4N—H4N120.1
C6F—S2F—As1F101.7 (3)C3N—C4N—H4N120.1
C2F—C1F—C6F118.3 (6)C4N—C5N—C6N120.2 (7)
C2F—C1F—S1F120.1 (5)C4N—C5N—H5N119.9
C6F—C1F—S1F121.6 (5)C6N—C5N—H5N119.9
C3F—C2F—C1F121.0 (7)C5N—C6N—C1N119.6 (6)
C3F—C2F—H2F119.5C5N—C6N—S2N118.8 (6)
C1F—C2F—H2F119.5C1N—C6N—S2N121.5 (5)
C2F—C3F—C4F119.7 (8)S2O—As1O—S1O93.15 (14)
C2F—C3F—H3F120.2S2O—As1O—Cl1O99.94 (14)
C4F—C3F—H3F120.2S1O—As1O—Cl1O99.72 (15)
C5F—C4F—C3F121.0 (7)C1O—S1O—As1O101.1 (3)
C5F—C4F—H4F119.5C6O—S2O—As1O101.3 (3)
C3F—C4F—H4F119.5C2O—C1O—C6O118.8 (6)
C4F—C5F—C6F119.4 (7)C2O—C1O—S1O120.3 (5)
C4F—C5F—H5F120.3C6O—C1O—S1O120.8 (5)
C6F—C5F—H5F120.3C3O—C2O—C1O119.5 (7)
C5F—C6F—C1F120.6 (6)C3O—C2O—H2O120.2
C5F—C6F—S2F119.1 (5)C1O—C2O—H2O120.2
C1F—C6F—S2F120.3 (5)C4O—C3O—C2O120.9 (7)
S1G—As1G—S2G93.30 (14)C4O—C3O—H3O119.6
S1G—As1G—Cl1G101.26 (15)C2O—C3O—H3O119.6
S2G—As1G—Cl1G99.05 (14)C5O—C4O—C3O120.3 (7)
C1G—S1G—As1G100.9 (3)C5O—C4O—H4O119.9
C6G—S2G—As1G100.4 (3)C3O—C4O—H4O119.9
C6G—C1G—C2G120.7 (6)C4O—C5O—C6O119.3 (7)
C6G—C1G—S1G120.1 (5)C4O—C5O—H5O120.3
C2G—C1G—S1G119.2 (5)C6O—C5O—H5O120.3
C3G—C2G—C1G119.9 (7)C5O—C6O—C1O121.1 (6)
C3G—C2G—H2G120.1C5O—C6O—S2O118.2 (5)
C1G—C2G—H2G120.1C1O—C6O—S2O120.6 (5)
C2G—C3G—C4G119.4 (8)S1P—As1P—S2P93.33 (13)
C2G—C3G—H3G120.3S1P—As1P—Cl1P102.02 (14)
C4G—C3G—H3G120.3S2P—As1P—Cl1P99.37 (13)
C5G—C4G—C3G121.1 (8)C1P—S1P—As1P101.6 (3)
C5G—C4G—H4G119.4C6P—S2P—As1P101.0 (2)
C3G—C4G—H4G119.4C6P—C1P—C2P120.0 (6)
C4G—C5G—C6G119.8 (7)C6P—C1P—S1P121.8 (5)
C4G—C5G—H5G120.1C2P—C1P—S1P118.1 (5)
C6G—C5G—H5G120.1C3P—C2P—C1P118.6 (7)
C5G—C6G—C1G119.0 (6)C3P—C2P—H2P120.7
C5G—C6G—S2G119.1 (6)C1P—C2P—H2P120.7
C1G—C6G—S2G121.8 (5)C4P—C3P—C2P120.9 (8)
S2H—As1H—S1H92.82 (13)C4P—C3P—H3P119.5
S2H—As1H—Cl1H100.27 (14)C2P—C3P—H3P119.5
S1H—As1H—Cl1H101.21 (14)C3P—C4P—C5P121.6 (7)
C1H—S1H—As1H100.9 (3)C3P—C4P—H4P119.2
C6H—S2H—As1H101.4 (3)C5P—C4P—H4P119.2
C6H—C1H—C2H119.4 (6)C4P—C5P—C6P117.7 (7)
C6H—C1H—S1H120.4 (5)C4P—C5P—H5P121.1
C2H—C1H—S1H120.1 (5)C6P—C5P—H5P121.1
C3H—C2H—C1H120.6 (7)C1P—C6P—C5P121.1 (6)
C3H—C2H—H2H119.7C1P—C6P—S2P120.4 (5)
C1H—C2H—H2H119.7C5P—C6P—S2P118.5 (5)
C2H—C3H—C4H119.9 (8)S2Q—As1Q—S1Q93.52 (13)
C2H—C3H—H3H120.1S2Q—As1Q—Cl1Q101.08 (14)
C4H—C3H—H3H120.1S1Q—As1Q—Cl1Q99.29 (14)
C5H—C4H—C3H120.2 (8)C1Q—S1Q—As1Q100.7 (3)
C5H—C4H—H4H119.9C6Q—S2Q—As1Q102.8 (2)
C3H—C4H—H4H119.9C6Q—C1Q—C2Q119.1 (6)
C4H—C5H—C6H120.3 (7)C6Q—C1Q—S1Q122.4 (5)
C4H—C5H—H5H119.8C2Q—C1Q—S1Q118.3 (5)
C6H—C5H—H5H119.8C3Q—C2Q—C1Q119.6 (7)
C1H—C6H—C5H119.6 (6)C3Q—C2Q—H2Q120.2
C1H—C6H—S2H120.9 (5)C1Q—C2Q—H2Q120.2
C5H—C6H—S2H119.5 (5)C2Q—C3Q—C4Q121.1 (8)
S1I—As1I—S2I92.63 (14)C2Q—C3Q—H3Q119.5
S1I—As1I—Cl1I100.11 (15)C4Q—C3Q—H3Q119.5
S2I—As1I—Cl1I99.73 (14)C5Q—C4Q—C3Q119.2 (8)
C1I—S1I—As1I102.0 (3)C5Q—C4Q—H4Q120.4
C6I—S2I—As1I101.5 (3)C3Q—C4Q—H4Q120.4
C2I—C1I—C6I120.0 (6)C4Q—C5Q—C6Q120.8 (7)
C2I—C1I—S1I119.5 (5)C4Q—C5Q—H5Q119.6
C6I—C1I—S1I120.4 (5)C6Q—C5Q—H5Q119.6
C3I—C2I—C1I119.5 (7)C5Q—C6Q—C1Q120.1 (6)
C3I—C2I—H2I120.3C5Q—C6Q—S2Q120.2 (6)
C1I—C2I—H2I120.3C1Q—C6Q—S2Q119.6 (5)
C2I—C3I—C4I121.1 (8)
S2A—As1A—S1A—C1A17.4 (4)C3I—C4I—C5I—C6I2.1 (17)
Cl1A—As1A—S1A—C1A82.9 (4)C4I—C5I—C6I—C1I0.4 (17)
S1A—As1A—S2A—C6A14.4 (4)C4I—C5I—C6I—S2I179.6 (9)
Cl1A—As1A—S2A—C6A86.6 (4)C2I—C1I—C6I—C5I2.6 (17)
As1A—S1A—C1A—C2A166.2 (8)S1I—C1I—C6I—C5I174.7 (9)
As1A—S1A—C1A—C6A17.9 (9)C2I—C1I—C6I—S2I178.3 (9)
C6A—C1A—C2A—C3A0.7 (15)S1I—C1I—C6I—S2I4.4 (14)
S1A—C1A—C2A—C3A175.2 (7)As1I—S2I—C6I—C5I174.3 (8)
C1A—C2A—C3A—C4A0.8 (14)As1I—S2I—C6I—C1I6.6 (10)
C2A—C3A—C4A—C5A1.0 (14)S2J—As1J—S1J—C1J10.1 (4)
C3A—C4A—C5A—C6A2.9 (14)Cl1J—As1J—S1J—C1J90.9 (4)
C4A—C5A—C6A—C1A2.9 (15)S1J—As1J—S2J—C6J10.0 (4)
C4A—C5A—C6A—S2A178.3 (8)Cl1J—As1J—S2J—C6J91.8 (4)
C2A—C1A—C6A—C5A1.1 (15)As1J—S1J—C1J—C2J173.3 (8)
S1A—C1A—C6A—C5A177.0 (8)As1J—S1J—C1J—C6J8.2 (9)
C2A—C1A—C6A—S2A176.5 (8)C6J—C1J—C2J—C3J0.0 (17)
S1A—C1A—C6A—S2A7.6 (12)S1J—C1J—C2J—C3J178.5 (8)
As1A—S2A—C6A—C5A168.1 (7)C1J—C2J—C3J—C4J1.2 (17)
As1A—S2A—C6A—C1A7.3 (9)C2J—C3J—C4J—C5J2.5 (17)
S2B—As1B—S1B—C1B11.2 (3)C3J—C4J—C5J—C6J2.7 (16)
Cl1B—As1B—S1B—C1B89.1 (3)C2J—C1J—C6J—C5J0.2 (16)
S1B—As1B—S2B—C6B11.0 (3)S1J—C1J—C6J—C5J178.6 (8)
Cl1B—As1B—S2B—C6B90.0 (4)C2J—C1J—C6J—S2J178.6 (8)
As1B—S1B—C1B—C6B8.9 (9)S1J—C1J—C6J—S2J0.1 (13)
As1B—S1B—C1B—C2B171.1 (7)C4J—C5J—C6J—C1J1.5 (16)
C6B—C1B—C2B—C3B1.8 (15)C4J—C5J—C6J—S2J177.3 (8)
S1B—C1B—C2B—C3B178.2 (8)As1J—S2J—C6J—C1J7.9 (9)
C1B—C2B—C3B—C4B0.1 (15)As1J—S2J—C6J—C5J173.4 (8)
C2B—C3B—C4B—C5B2.4 (15)S2K—As1K—S1K—C1K11.7 (3)
C3B—C4B—C5B—C6B3.1 (14)Cl1K—As1K—S1K—C1K89.5 (3)
C2B—C1B—C6B—C5B1.1 (15)S1K—As1K—S2K—C6K9.8 (4)
S1B—C1B—C6B—C5B178.9 (7)Cl1K—As1K—S2K—C6K94.1 (4)
C2B—C1B—C6B—S2B180.0 (8)As1K—S1K—C1K—C2K173.5 (7)
S1B—C1B—C6B—S2B0.0 (12)As1K—S1K—C1K—C6K12.0 (8)
C4B—C5B—C6B—C1B1.4 (14)C6K—C1K—C2K—C3K0.0 (14)
C4B—C5B—C6B—S2B177.6 (7)S1K—C1K—C2K—C3K174.4 (7)
As1B—S2B—C6B—C1B8.8 (9)C1K—C2K—C3K—C4K0.6 (14)
As1B—S2B—C6B—C5B172.3 (7)C2K—C3K—C4K—C5K1.7 (16)
S2C—As1C—S1C—C1C11.2 (4)C3K—C4K—C5K—C6K2.2 (17)
Cl1C—As1C—S1C—C1C90.8 (4)C4K—C5K—C6K—C1K1.5 (16)
S1C—As1C—S2C—C6C10.3 (4)C4K—C5K—C6K—S2K179.7 (9)
Cl1C—As1C—S2C—C6C90.3 (4)C2K—C1K—C6K—C5K0.4 (15)
As1C—S1C—C1C—C6C10.3 (10)S1K—C1K—C6K—C5K173.9 (8)
As1C—S1C—C1C—C2C170.0 (9)C2K—C1K—C6K—S2K179.2 (7)
C6C—C1C—C2C—C3C3.9 (17)S1K—C1K—C6K—S2K4.8 (12)
S1C—C1C—C2C—C3C175.9 (8)As1K—S2K—C6K—C5K176.2 (8)
C1C—C2C—C3C—C4C1.4 (17)As1K—S2K—C6K—C1K5.1 (9)
C2C—C3C—C4C—C5C1.2 (17)S2L—As1L—S1L—C1L13.5 (4)
C3C—C4C—C5C—C6C1.4 (17)Cl1L—As1L—S1L—C1L87.4 (4)
C2C—C1C—C6C—C5C3.7 (16)S1L—As1L—S2L—C6L10.9 (4)
S1C—C1C—C6C—C5C176.1 (8)Cl1L—As1L—S2L—C6L90.3 (4)
C2C—C1C—C6C—S2C177.8 (9)As1L—S1L—C1L—C2L171.7 (9)
S1C—C1C—C6C—S2C2.5 (14)As1L—S1L—C1L—C6L14.5 (10)
C4C—C5C—C6C—C1C1.1 (17)C6L—C1L—C2L—C3L1.9 (19)
C4C—C5C—C6C—S2C179.6 (9)S1L—C1L—C2L—C3L175.8 (9)
As1C—S2C—C6C—C1C6.9 (10)C1L—C2L—C3L—C4L2.4 (19)
As1C—S2C—C6C—C5C174.5 (8)C2L—C3L—C4L—C5L0.8 (18)
S2D—As1D—S1D—C1D6.9 (3)C3L—C4L—C5L—C6L1.2 (17)
Cl1D—As1D—S1D—C1D94.2 (3)C4L—C5L—C6L—C1L1.6 (17)
S1D—As1D—S2D—C6D5.8 (4)C4L—C5L—C6L—S2L178.0 (9)
Cl1D—As1D—S2D—C6D95.8 (4)C2L—C1L—C6L—C5L0.1 (18)
As1D—S1D—C1D—C2D172.9 (7)S1L—C1L—C6L—C5L173.7 (9)
As1D—S1D—C1D—C6D7.1 (8)C2L—C1L—C6L—S2L179.5 (10)
C6D—C1D—C2D—C3D2.4 (13)S1L—C1L—C6L—S2L6.7 (14)
S1D—C1D—C2D—C3D177.6 (7)As1L—S2L—C6L—C5L174.5 (9)
C1D—C2D—C3D—C4D1.7 (14)As1L—S2L—C6L—C1L5.0 (11)
C2D—C3D—C4D—C5D3.3 (17)S2M—As1M—S1M—C1M13.8 (3)
C3D—C4D—C5D—C6D0.8 (18)Cl1M—As1M—S1M—C1M87.8 (4)
C4D—C5D—C6D—C1D3.2 (17)S1M—As1M—S2M—C6M12.7 (4)
C4D—C5D—C6D—S2D178.8 (10)Cl1M—As1M—S2M—C6M88.3 (4)
C2D—C1D—C6D—C5D4.8 (15)As1M—S1M—C1M—C6M12.5 (9)
S1D—C1D—C6D—C5D175.2 (8)As1M—S1M—C1M—C2M168.6 (8)
C2D—C1D—C6D—S2D177.2 (7)C6M—C1M—C2M—C3M2.0 (16)
S1D—C1D—C6D—S2D2.8 (12)S1M—C1M—C2M—C3M176.9 (8)
As1D—S2D—C6D—C5D178.9 (9)C1M—C2M—C3M—C4M0.8 (16)
As1D—S2D—C6D—C1D3.1 (9)C2M—C3M—C4M—C5M3.3 (16)
S2E—As1E—S1E—C1E10.8 (4)C3M—C4M—C5M—C6M3.0 (16)
Cl1E—As1E—S1E—C1E89.7 (4)C2M—C1M—C6M—C5M2.3 (15)
S1E—As1E—S2E—C6E10.8 (4)S1M—C1M—C6M—C5M176.6 (8)
Cl1E—As1E—S2E—C6E90.6 (4)C2M—C1M—C6M—S2M178.2 (8)
As1E—S1E—C1E—C6E8.5 (10)S1M—C1M—C6M—S2M3.0 (13)
As1E—S1E—C1E—C2E173.0 (9)C4M—C5M—C6M—C1M0.2 (15)
C6E—C1E—C2E—C3E1.5 (18)C4M—C5M—C6M—S2M179.3 (8)
S1E—C1E—C2E—C3E177.1 (9)As1M—S2M—C6M—C1M8.6 (9)
C1E—C2E—C3E—C4E0.9 (18)As1M—S2M—C6M—C5M171.8 (8)
C2E—C3E—C4E—C5E0.1 (18)S2N—As1N—S1N—C1N18.4 (4)
C3E—C4E—C5E—C6E0.2 (16)Cl1N—As1N—S1N—C1N81.7 (4)
C2E—C1E—C6E—C5E1.2 (17)S1N—As1N—S2N—C6N16.9 (4)
S1E—C1E—C6E—C5E177.3 (8)Cl1N—As1N—S2N—C6N84.9 (4)
C2E—C1E—C6E—S2E178.2 (9)As1N—S1N—C1N—C2N168.3 (8)
S1E—C1E—C6E—S2E0.3 (14)As1N—S1N—C1N—C6N16.6 (9)
C4E—C5E—C6E—C1E0.3 (16)C6N—C1N—C2N—C3N0.2 (15)
C4E—C5E—C6E—S2E177.4 (8)S1N—C1N—C2N—C3N174.9 (8)
As1E—S2E—C6E—C1E8.9 (10)C1N—C2N—C3N—C4N0.1 (14)
As1E—S2E—C6E—C5E174.1 (8)C2N—C3N—C4N—C5N0.0 (15)
S2F—As1F—S1F—C1F12.3 (4)C3N—C4N—C5N—C6N0.3 (16)
Cl1F—As1F—S1F—C1F88.1 (4)C4N—C5N—C6N—C1N0.5 (16)
S1F—As1F—S2F—C6F11.1 (4)C4N—C5N—C6N—S2N178.8 (8)
Cl1F—As1F—S2F—C6F89.2 (4)C2N—C1N—C6N—C5N0.5 (16)
As1F—S1F—C1F—C2F168.5 (9)S1N—C1N—C6N—C5N174.6 (8)
As1F—S1F—C1F—C6F11.9 (10)C2N—C1N—C6N—S2N178.7 (8)
C6F—C1F—C2F—C3F4.2 (17)S1N—C1N—C6N—S2N3.6 (13)
S1F—C1F—C2F—C3F175.5 (9)As1N—S2N—C6N—C5N170.3 (8)
C1F—C2F—C3F—C4F2.4 (18)As1N—S2N—C6N—C1N11.4 (10)
C2F—C3F—C4F—C5F0.3 (17)S2O—As1O—S1O—C1O15.1 (4)
C3F—C4F—C5F—C6F1.1 (16)Cl1O—As1O—S1O—C1O85.5 (4)
C4F—C5F—C6F—C1F0.8 (16)S1O—As1O—S2O—C6O13.9 (3)
C4F—C5F—C6F—S2F179.3 (8)Cl1O—As1O—S2O—C6O86.5 (4)
C2F—C1F—C6F—C5F3.4 (16)As1O—S1O—C1O—C2O168.1 (8)
S1F—C1F—C6F—C5F176.3 (8)As1O—S1O—C1O—C6O13.8 (9)
C2F—C1F—C6F—S2F176.8 (9)C6O—C1O—C2O—C3O3.8 (15)
S1F—C1F—C6F—S2F3.5 (13)S1O—C1O—C2O—C3O174.3 (8)
As1F—S2F—C6F—C5F173.3 (8)C1O—C2O—C3O—C4O2.7 (15)
As1F—S2F—C6F—C1F6.9 (10)C2O—C3O—C4O—C5O1.5 (15)
S2G—As1G—S1G—C1G16.5 (4)C3O—C4O—C5O—C6O1.5 (14)
Cl1G—As1G—S1G—C1G83.4 (4)C4O—C5O—C6O—C1O2.8 (15)
S1G—As1G—S2G—C6G14.5 (4)C4O—C5O—C6O—S2O179.7 (7)
Cl1G—As1G—S2G—C6G87.5 (4)C2O—C1O—C6O—C5O3.9 (15)
As1G—S1G—C1G—C6G15.9 (9)S1O—C1O—C6O—C5O174.2 (8)
As1G—S1G—C1G—C2G167.1 (8)C2O—C1O—C6O—S2O178.7 (8)
C6G—C1G—C2G—C3G0.6 (16)S1O—C1O—C6O—S2O3.2 (12)
S1G—C1G—C2G—C3G176.3 (8)As1O—S2O—C6O—C5O173.1 (7)
C1G—C2G—C3G—C4G0.8 (16)As1O—S2O—C6O—C1O9.4 (9)
C2G—C3G—C4G—C5G1.1 (17)S2P—As1P—S1P—C1P12.4 (4)
C3G—C4G—C5G—C6G3.2 (18)Cl1P—As1P—S1P—C1P87.9 (4)
C4G—C5G—C6G—C1G3.3 (17)S1P—As1P—S2P—C6P10.6 (4)
C4G—C5G—C6G—S2G180.0 (10)Cl1P—As1P—S2P—C6P92.1 (4)
C2G—C1G—C6G—C5G1.4 (17)As1P—S1P—C1P—C6P12.6 (10)
S1G—C1G—C6G—C5G178.4 (9)As1P—S1P—C1P—C2P171.5 (8)
C2G—C1G—C6G—S2G178.0 (8)C6P—C1P—C2P—C3P0.1 (16)
S1G—C1G—C6G—S2G5.1 (14)S1P—C1P—C2P—C3P176.0 (8)
As1G—S2G—C6G—C5G167.8 (9)C1P—C2P—C3P—C4P0.8 (17)
As1G—S2G—C6G—C1G8.8 (10)C2P—C3P—C4P—C5P0.6 (17)
S2H—As1H—S1H—C1H16.3 (4)C3P—C4P—C5P—C6P2.7 (15)
Cl1H—As1H—S1H—C1H84.7 (4)C2P—C1P—C6P—C5P2.1 (16)
S1H—As1H—S2H—C6H15.6 (4)S1P—C1P—C6P—C5P177.9 (8)
Cl1H—As1H—S2H—C6H86.4 (4)C2P—C1P—C6P—S2P179.5 (8)
As1H—S1H—C1H—C6H14.1 (9)S1P—C1P—C6P—S2P4.7 (13)
As1H—S1H—C1H—C2H169.1 (8)C4P—C5P—C6P—C1P3.4 (15)
C6H—C1H—C2H—C3H0.8 (17)C4P—C5P—C6P—S2P179.2 (8)
S1H—C1H—C2H—C3H176.1 (8)As1P—S2P—C6P—C1P5.9 (9)
C1H—C2H—C3H—C4H1.2 (17)As1P—S2P—C6P—C5P171.5 (7)
C2H—C3H—C4H—C5H1.4 (18)S2Q—As1Q—S1Q—C1Q8.5 (3)
C3H—C4H—C5H—C6H1.3 (19)Cl1Q—As1Q—S1Q—C1Q93.4 (3)
C2H—C1H—C6H—C5H0.7 (17)S1Q—As1Q—S2Q—C6Q6.4 (4)
S1H—C1H—C6H—C5H176.2 (9)Cl1Q—As1Q—S2Q—C6Q93.8 (4)
C2H—C1H—C6H—S2H178.9 (8)As1Q—S1Q—C1Q—C6Q10.1 (9)
S1H—C1H—C6H—S2H2.0 (13)As1Q—S1Q—C1Q—C2Q175.2 (7)
C4H—C5H—C6H—C1H1.0 (18)C6Q—C1Q—C2Q—C3Q0.6 (15)
C4H—C5H—C6H—S2H179.2 (10)S1Q—C1Q—C2Q—C3Q175.5 (7)
As1H—S2H—C6H—C1H11.4 (10)C1Q—C2Q—C3Q—C4Q1.0 (16)
As1H—S2H—C6H—C5H170.4 (9)C2Q—C3Q—C4Q—C5Q1.1 (17)
S2I—As1I—S1I—C1I13.0 (4)C3Q—C4Q—C5Q—C6Q0.4 (18)
Cl1I—As1I—S1I—C1I87.4 (4)C4Q—C5Q—C6Q—C1Q2.0 (17)
S1I—As1I—S2I—C6I11.3 (4)C4Q—C5Q—C6Q—S2Q179.3 (9)
Cl1I—As1I—S2I—C6I89.5 (4)C2Q—C1Q—C6Q—C5Q2.1 (16)
As1I—S1I—C1I—C2I169.8 (9)S1Q—C1Q—C6Q—C5Q176.8 (8)
As1I—S1I—C1I—C6I12.9 (10)C2Q—C1Q—C6Q—S2Q179.4 (8)
C6I—C1I—C2I—C3I2.1 (18)S1Q—C1Q—C6Q—S2Q6.0 (13)
S1I—C1I—C2I—C3I175.2 (9)As1Q—S2Q—C6Q—C5Q175.4 (9)
C1I—C2I—C3I—C4I0.4 (18)As1Q—S2Q—C6Q—C1Q1.9 (9)
C2I—C3I—C4I—C5I2.5 (18)
(ApproxII) 2-chloro-benzo-1,3,2-dithiarsole top
Crystal data top
C6H4AsClS2Z = 34
Mr = 250.58F(000) = 4148
Triclinic, P1Dx = 2.045 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 12.3533 (2) ÅCell parameters from 25156 reflections
b = 22.3789 (3) Åθ = 1.0–25.4°
c = 26.6255 (5) ŵ = 4.93 mm1
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
Data collection top
Nonius KappaCCD
diffractometer
24396 independent reflections
Radiation source: fine-focus sealed tube8774 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.078
Detector resolution: 18 pixels mm-1θmax = 25.0°, θmin = 1.1°
ω scans at fixed χ = 55°h = 1414
Absorption correction: multi-scan
SCALEPACK (Otwinowski & Minor, 2006)
k = 2626
Tmin = 0.47, Tmax = 0.64l = 3131
112671 measured reflections
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.041Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.105H-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 parametersΔρmax = 1.40 e Å3
3978 restraintsΔρmin = 1.59 e Å3
Crystal data top
C6H4AsClS2γ = 76.8076 (7)°
Mr = 250.58V = 6918.9 (2) Å3
Triclinic, P1Z = 34
a = 12.3533 (2) ÅMo Kα radiation
b = 22.3789 (3) ŵ = 4.93 mm1
c = 26.6255 (5) ÅT = 90 K
α = 76.7415 (7)°0.18 × 0.12 × 0.10 mm
β = 80.0542 (8)°
Data collection top
Nonius KappaCCD
diffractometer
24396 independent reflections
Absorption correction: multi-scan
SCALEPACK (Otwinowski & Minor, 2006)
8774 reflections with I > 2σ(I)
Tmin = 0.47, Tmax = 0.64Rint = 0.078
112671 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.0413978 restraints
wR(F2) = 0.105H-atom parameters constrained
S = 1.04Δρmax = 1.40 e Å3
24396 reflectionsΔρmin = 1.59 e Å3
859 parameters
Special details top

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
As50.59509 (14)0.91191 (7)0.01264 (5)0.0185 (4)
Cl50.6398 (4)0.99072 (16)0.05341 (12)0.0270 (10)
S50.7475 (3)0.83885 (13)0.00927 (11)0.02038 (18)
S220.6381 (3)0.94228 (14)0.07964 (9)0.01895 (17)
C390.8269 (6)0.8569 (4)0.0509 (3)0.0163 (6)
C730.9356 (7)0.8242 (4)0.0542 (3)0.0223 (7)
H730.96760.79450.03270.027*
C220.9978 (8)0.8346 (4)0.0883 (4)0.0244 (7)
H221.07310.81260.09000.029*
C900.9506 (7)0.8771 (4)0.1205 (4)0.0241 (7)
H900.99290.88340.14470.029*
C50.8417 (7)0.9106 (4)0.1173 (4)0.0212 (6)
H50.81070.94020.13900.025*
C560.7774 (6)0.9011 (4)0.0827 (3)0.0151 (5)
As60.54967 (15)0.74233 (7)0.93228 (6)0.0203 (4)
Cl60.5785 (3)0.84339 (14)0.91215 (12)0.0171 (9)
S60.7169 (2)0.69149 (12)0.90380 (9)0.01900 (12)
S230.5806 (2)0.71480 (13)1.01279 (9)0.01754 (11)
C400.7871 (5)0.6790 (4)0.9587 (2)0.0140 (4)
C740.9031 (6)0.6573 (4)0.9545 (3)0.0193 (4)
H740.94400.65160.92170.023*
C230.9580 (7)0.6442 (5)0.9974 (3)0.0211 (4)
H231.03680.62930.99450.025*
C910.8983 (7)0.6526 (5)1.0448 (3)0.0215 (4)
H910.93660.64371.07450.026*
C60.7836 (7)0.6737 (4)1.0497 (3)0.0176 (4)
H60.74330.67861.08280.021*
C570.7271 (5)0.6877 (5)1.0064 (3)0.0148 (4)
As160.95426 (15)0.97473 (7)0.35516 (6)0.0288 (4)
Cl160.9915 (4)1.07264 (15)0.32118 (12)0.0253 (9)
S161.1163 (2)0.91650 (12)0.33093 (9)0.0322 (3)
S330.9915 (2)0.96353 (11)0.43515 (8)0.0248 (2)
C501.1905 (5)0.9095 (4)0.3832 (2)0.0210 (6)
C841.3057 (6)0.8841 (4)0.3781 (3)0.0293 (8)
H841.34290.87240.34640.035*
C331.3639 (7)0.8764 (5)0.4193 (3)0.0264 (7)
H331.44220.85990.41610.032*
C1011.3087 (7)0.8925 (4)0.4653 (3)0.0228 (6)
H1011.34840.88380.49450.027*
C161.1973 (6)0.9209 (4)0.4698 (3)0.0220 (7)
H161.16200.93470.50090.026*
C671.1366 (5)0.9294 (4)0.4282 (3)0.0190 (6)
As10.85961 (14)0.62016 (7)0.22000 (5)0.0208 (4)
Cl10.8798 (4)0.71498 (16)0.16939 (12)0.0274 (10)
S11.0369 (3)0.56919 (13)0.21137 (10)0.0322 (3)
S180.8679 (3)0.63592 (13)0.29768 (10)0.0248 (2)
C351.0851 (6)0.5841 (5)0.2654 (3)0.0210 (6)
C691.1993 (7)0.5663 (5)0.2710 (3)0.0293 (8)
H691.25090.54960.24440.035*
C181.2372 (8)0.5730 (5)0.3149 (3)0.0264 (7)
H181.31450.55910.31880.032*
C861.1649 (8)0.5993 (5)0.3533 (4)0.0228 (6)
H861.19170.60360.38340.027*
C11.0530 (7)0.6191 (5)0.3469 (3)0.0220 (7)
H11.00290.63880.37230.026*
C521.0123 (6)0.6109 (5)0.3040 (3)0.0190 (6)
As20.76733 (14)0.44033 (7)0.19459 (5)0.0145 (4)
Cl20.8146 (4)0.52448 (15)0.13493 (12)0.0252 (9)
S20.9185 (3)0.36751 (13)0.18330 (10)0.02038 (18)
S190.8171 (3)0.45820 (13)0.26455 (10)0.01895 (17)
C361.0010 (6)0.3777 (5)0.2266 (3)0.0163 (6)
C701.1118 (7)0.3445 (5)0.2254 (3)0.0223 (7)
H701.14210.31910.20030.027*
C191.1766 (8)0.3491 (5)0.2613 (4)0.0244 (7)
H191.25170.32640.26100.029*
C871.1333 (8)0.3860 (5)0.2972 (4)0.0241 (7)
H871.17840.38780.32210.029*
C21.0248 (7)0.4208 (4)0.2980 (3)0.0212 (6)
H20.99650.44730.32250.025*
C530.9580 (6)0.4164 (4)0.2625 (3)0.0151 (5)
As30.73108 (15)0.27698 (7)0.09817 (5)0.0154 (4)
Cl30.7539 (4)0.37889 (15)0.08728 (12)0.0175 (9)
S30.9010 (3)0.23054 (15)0.07097 (11)0.01900 (12)
S200.7558 (3)0.24419 (16)0.18081 (11)0.01754 (11)
C370.9672 (6)0.2174 (5)0.1272 (3)0.0140 (4)
C711.0832 (6)0.1998 (5)0.1237 (3)0.0193 (4)
H711.12680.19760.09090.023*
C201.1346 (7)0.1854 (4)0.1680 (3)0.0211 (4)
H201.21380.17280.16580.025*
C881.0705 (7)0.1894 (5)0.2160 (3)0.0215 (4)
H881.10640.17960.24660.026*
C30.9556 (7)0.2075 (5)0.2196 (3)0.0176 (4)
H30.91250.21030.25250.021*
C540.9025 (5)0.2215 (5)0.1751 (3)0.0148 (4)
As40.68744 (15)0.09968 (7)0.03255 (5)0.0173 (4)
Cl40.6955 (4)0.20303 (15)0.00038 (13)0.0222 (9)
S40.8666 (3)0.05616 (13)0.01932 (9)0.01900 (12)
S210.6939 (3)0.09503 (15)0.11649 (11)0.01754 (11)
C380.9148 (6)0.0613 (5)0.0764 (3)0.0140 (4)
C721.0292 (7)0.0465 (5)0.0796 (3)0.0193 (4)
H721.08080.03710.05030.023*
C211.0672 (8)0.0456 (5)0.1249 (3)0.0211 (4)
H211.14560.03630.12670.025*
C890.9929 (7)0.0582 (5)0.1687 (3)0.0215 (4)
H891.02040.05600.20040.026*
C40.8789 (7)0.0737 (5)0.1657 (3)0.0176 (4)
H40.82780.08330.19520.021*
C550.8393 (5)0.0754 (5)0.1195 (3)0.0148 (4)
As70.50981 (15)0.57428 (7)0.85167 (5)0.0157 (4)
Cl70.5156 (4)0.67865 (15)0.83021 (13)0.0204 (9)
S70.6894 (3)0.53417 (15)0.83349 (11)0.01900 (12)
S240.5193 (3)0.55660 (14)0.93618 (10)0.01754 (11)
C410.7397 (6)0.5303 (5)0.8924 (3)0.0140 (4)
C750.8545 (7)0.5175 (5)0.8951 (3)0.0193 (4)
H750.90600.51470.86440.023*
C240.8939 (7)0.5087 (5)0.9426 (3)0.0211 (4)
H240.97220.49780.94450.025*
C920.8196 (7)0.5158 (5)0.9872 (3)0.0215 (4)
H920.84740.51041.01940.026*
C70.7059 (7)0.5306 (4)0.9852 (3)0.0176 (4)
H70.65500.53551.01570.021*
C580.6663 (5)0.5383 (4)0.9378 (3)0.0148 (4)
As100.32353 (15)0.04302 (7)0.68187 (6)0.0180 (4)
Cl100.3418 (4)0.14537 (15)0.66973 (13)0.0238 (9)
S100.4962 (3)0.00159 (15)0.65695 (11)0.01900 (12)
S270.3447 (3)0.01269 (15)0.76536 (11)0.01754 (11)
C440.5590 (6)0.0111 (4)0.7136 (2)0.0140 (4)
C780.6749 (6)0.0274 (4)0.7122 (3)0.0193 (4)
H780.72110.03000.68000.023*
C270.7229 (7)0.0398 (4)0.7576 (3)0.0211 (4)
H270.80220.05080.75650.025*
C950.6563 (7)0.0364 (4)0.8046 (3)0.0215 (4)
H950.68990.04560.83570.026*
C100.5417 (7)0.0198 (4)0.8065 (3)0.0176 (4)
H100.49650.01610.83870.021*
C610.4915 (5)0.0083 (5)0.7614 (3)0.0148 (4)
As170.91733 (15)0.80841 (7)0.26563 (5)0.0178 (4)
Cl170.9292 (4)0.91208 (15)0.24970 (14)0.0247 (9)
S171.0953 (3)0.76652 (15)0.24400 (11)0.01900 (12)
S340.9316 (3)0.78349 (13)0.34983 (10)0.01754 (11)
C511.1510 (6)0.7595 (5)0.3027 (3)0.0140 (4)
C851.2666 (6)0.7474 (4)0.3031 (3)0.0193 (4)
H851.31590.74600.27160.023*
C341.3093 (7)0.7374 (4)0.3500 (3)0.0211 (4)
H341.38810.72810.35060.025*
C1021.2379 (7)0.7408 (4)0.3957 (3)0.0215 (4)
H1021.26790.73390.42760.026*
C171.1238 (7)0.7542 (4)0.3955 (3)0.0176 (4)
H171.07530.75680.42710.021*
C681.0791 (5)0.7642 (4)0.3491 (3)0.0148 (4)
As80.43807 (15)0.38363 (7)0.81828 (5)0.0265 (4)
Cl80.4666 (4)0.47135 (16)0.75796 (12)0.0285 (10)
S80.6100 (2)0.32635 (12)0.81167 (10)0.0322 (3)
S250.4570 (3)0.41144 (14)0.89030 (10)0.0248 (2)
C420.6653 (6)0.3441 (4)0.8618 (3)0.0210 (6)
C760.7786 (6)0.3198 (4)0.8675 (3)0.0293 (8)
H760.82440.29600.84350.035*
C250.8231 (8)0.3304 (5)0.9077 (3)0.0264 (7)
H250.90030.31470.91110.032*
C930.7558 (8)0.3639 (5)0.9437 (4)0.0228 (6)
H930.78680.37020.97180.027*
C80.6449 (8)0.3877 (5)0.9385 (3)0.0220 (7)
H80.59940.41060.96310.026*
C590.5987 (6)0.3785 (5)0.8976 (3)0.0190 (6)
As90.35859 (15)0.20748 (7)0.77739 (6)0.0224 (4)
Cl90.4030 (4)0.29814 (16)0.72830 (12)0.0320 (10)
S90.5126 (2)0.13995 (12)0.76076 (10)0.0322 (3)
S260.4026 (3)0.21430 (13)0.85361 (10)0.0248 (2)
C430.5918 (6)0.1436 (5)0.8083 (3)0.0210 (6)
C770.7039 (6)0.1119 (5)0.8061 (3)0.0293 (8)
H770.73730.09080.77840.035*
C260.7648 (7)0.1120 (5)0.8448 (3)0.0264 (7)
H260.84050.09010.84410.032*
C940.7178 (7)0.1433 (4)0.8845 (3)0.0228 (6)
H940.76170.14280.91060.027*
C90.6074 (7)0.1755 (4)0.8873 (3)0.0220 (7)
H90.57590.19800.91430.026*
C600.5445 (6)0.1736 (4)0.8493 (3)0.0190 (6)
As110.27549 (14)0.85911 (7)0.62496 (5)0.0173 (4)
Cl110.2876 (4)0.95959 (16)0.58435 (13)0.0282 (10)
S110.4534 (3)0.81239 (14)0.61422 (11)0.0322 (3)
S280.2815 (3)0.86383 (15)0.70685 (11)0.0248 (2)
C450.5019 (6)0.8224 (5)0.6698 (3)0.0210 (6)
C790.6158 (7)0.8074 (5)0.6745 (3)0.0293 (8)
H790.66790.79390.64670.035*
C280.6542 (8)0.8116 (5)0.7187 (3)0.0264 (7)
H280.73240.80200.72090.032*
C960.5789 (7)0.8298 (5)0.7603 (3)0.0228 (6)
H960.60510.83210.79120.027*
C110.4651 (7)0.8445 (5)0.7561 (3)0.0220 (7)
H110.41290.85620.78460.026*
C620.4268 (6)0.8423 (5)0.7106 (3)0.0190 (6)
As120.17862 (14)0.67542 (7)0.60580 (5)0.0151 (4)
Cl120.2273 (4)0.75542 (15)0.54159 (11)0.0226 (9)
S120.3313 (3)0.60237 (15)0.59727 (12)0.02038 (18)
S290.2287 (3)0.69992 (14)0.67388 (10)0.01895 (17)
C460.4125 (6)0.6154 (4)0.6399 (3)0.0163 (6)
C800.5217 (7)0.5818 (5)0.6417 (4)0.0223 (7)
H800.55170.55310.61910.027*
C290.5866 (8)0.5895 (5)0.6757 (4)0.0244 (7)
H290.66090.56590.67680.029*
C970.5445 (8)0.6314 (4)0.7086 (4)0.0241 (7)
H970.58980.63660.73210.029*
C120.4367 (7)0.6658 (4)0.7071 (3)0.0212 (6)
H120.40830.69520.72910.025*
C630.3690 (6)0.6574 (4)0.6731 (3)0.0151 (5)
As130.14066 (14)0.51007 (7)0.51423 (5)0.0148 (4)
Cl130.1665 (4)0.61191 (15)0.50098 (13)0.0192 (9)
S130.3093 (3)0.46211 (14)0.48580 (10)0.01900 (12)
S300.1691 (3)0.47906 (16)0.59656 (10)0.01754 (11)
C470.3771 (6)0.4477 (5)0.5416 (2)0.0140 (4)
C810.4939 (6)0.4278 (5)0.5375 (3)0.0193 (4)
H810.53610.42470.50450.023*
C300.5476 (8)0.4126 (5)0.5814 (3)0.0211 (4)
H300.62650.39820.57880.025*
C980.4858 (8)0.4184 (5)0.6294 (3)0.0215 (4)
H980.52280.40760.65960.026*
C130.3711 (7)0.4397 (5)0.6337 (3)0.0176 (4)
H130.33000.44500.66650.021*
C640.3157 (6)0.4533 (5)0.5898 (3)0.0148 (4)
As140.09918 (15)0.33857 (7)0.44118 (5)0.0163 (4)
Cl140.1046 (3)0.44308 (15)0.41496 (12)0.0168 (9)
S140.2798 (3)0.29827 (14)0.42480 (10)0.01900 (12)
S310.1066 (3)0.32689 (15)0.52564 (11)0.01754 (11)
C480.3282 (6)0.2965 (5)0.4839 (3)0.0140 (4)
C820.4431 (7)0.2840 (5)0.4869 (3)0.0193 (4)
H820.49490.27890.45660.023*
C310.4814 (8)0.2793 (5)0.5331 (3)0.0211 (4)
H310.55970.27050.53500.025*
C990.4060 (7)0.2872 (5)0.5774 (3)0.0215 (4)
H990.43340.28250.60960.026*
C140.2927 (7)0.3017 (5)0.5754 (3)0.0176 (4)
H140.24190.30800.60570.021*
C650.2526 (5)0.3070 (5)0.5283 (3)0.0148 (4)
As150.01433 (14)0.14846 (7)0.41655 (5)0.0228 (4)
Cl150.0522 (4)0.22985 (16)0.35114 (12)0.0249 (9)
S150.1745 (2)0.08188 (11)0.41346 (9)0.02038 (18)
S320.0475 (3)0.18064 (13)0.48457 (9)0.01895 (17)
C490.2440 (6)0.1007 (4)0.4582 (3)0.0163 (6)
C830.3556 (6)0.0723 (4)0.4629 (3)0.0223 (7)
H830.39530.04500.44040.027*
C320.4080 (7)0.0839 (4)0.5003 (3)0.0244 (7)
H320.48360.06400.50390.029*
C1000.3507 (8)0.1245 (5)0.5328 (4)0.0241 (7)
H1000.38760.13260.55830.029*
C150.2406 (7)0.1532 (5)0.5282 (4)0.0212 (6)
H150.20140.17990.55130.025*
C660.1868 (6)0.1432 (4)0.4902 (3)0.0151 (5)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
As50.0140 (9)0.0213 (8)0.0229 (7)0.0036 (7)0.0025 (6)0.0095 (6)
Cl50.028 (3)0.0199 (17)0.0277 (16)0.0003 (16)0.0014 (15)0.0030 (13)
S50.0230 (4)0.0190 (4)0.0210 (4)0.0021 (3)0.0075 (3)0.0104 (3)
S220.0190 (4)0.0203 (4)0.0187 (4)0.0022 (3)0.0001 (3)0.0095 (3)
C390.0206 (12)0.0162 (15)0.0118 (14)0.0052 (10)0.0025 (10)0.0003 (10)
C730.0218 (14)0.0245 (18)0.0160 (15)0.0010 (12)0.0000 (11)0.0025 (12)
C220.0182 (15)0.0294 (19)0.0209 (16)0.0045 (13)0.0027 (11)0.0047 (12)
C900.0231 (15)0.033 (2)0.0182 (15)0.0115 (14)0.0077 (12)0.0002 (13)
C50.0265 (14)0.0250 (18)0.0153 (15)0.0086 (13)0.0020 (12)0.0075 (13)
C560.0161 (12)0.0159 (15)0.0135 (14)0.0053 (10)0.0008 (10)0.0018 (11)
As60.0159 (9)0.0189 (8)0.0294 (7)0.0037 (7)0.0070 (6)0.0082 (6)
Cl60.018 (2)0.0158 (15)0.0165 (16)0.0007 (15)0.0018 (15)0.0037 (12)
S60.0193 (3)0.0214 (3)0.0165 (3)0.0007 (2)0.0016 (2)0.0077 (2)
S230.0140 (2)0.0211 (3)0.0164 (2)0.0026 (2)0.00059 (19)0.0033 (2)
C400.0171 (7)0.0080 (9)0.0163 (8)0.0022 (7)0.0021 (6)0.0015 (7)
C740.0164 (8)0.0178 (10)0.0225 (9)0.0035 (8)0.0023 (7)0.0047 (8)
C230.0129 (9)0.0202 (11)0.0294 (10)0.0036 (9)0.0036 (7)0.0025 (9)
C910.0217 (9)0.0213 (12)0.0218 (9)0.0048 (9)0.0093 (7)0.0003 (9)
C60.0194 (8)0.0164 (10)0.0164 (9)0.0045 (8)0.0013 (7)0.0017 (8)
C570.0146 (8)0.0120 (10)0.0182 (8)0.0032 (8)0.0025 (6)0.0029 (8)
As160.0184 (9)0.0181 (8)0.0538 (9)0.0015 (7)0.0150 (7)0.0095 (6)
Cl160.024 (2)0.0214 (15)0.0231 (16)0.0000 (15)0.0028 (15)0.0052 (12)
S160.0260 (5)0.0301 (5)0.0478 (7)0.0064 (4)0.0152 (5)0.0262 (5)
S330.0158 (4)0.0341 (5)0.0171 (4)0.0001 (4)0.0014 (3)0.0043 (3)
C500.0201 (12)0.0141 (14)0.0317 (16)0.0021 (11)0.0073 (11)0.0086 (13)
C840.0202 (14)0.0289 (19)0.044 (2)0.0024 (14)0.0056 (13)0.0235 (17)
C330.0160 (14)0.0237 (17)0.0413 (19)0.0018 (13)0.0077 (12)0.0092 (14)
C1010.0246 (14)0.0211 (17)0.0232 (15)0.0075 (13)0.0072 (11)0.0003 (12)
C160.0246 (13)0.0195 (18)0.0169 (13)0.0028 (13)0.0018 (10)0.0039 (12)
C670.0162 (12)0.0175 (15)0.0193 (13)0.0038 (11)0.0010 (9)0.0039 (11)
As10.0206 (9)0.0152 (7)0.0289 (7)0.0018 (7)0.0098 (6)0.0060 (5)
Cl10.026 (3)0.0301 (17)0.0180 (15)0.0027 (16)0.0024 (16)0.0026 (13)
S10.0260 (5)0.0301 (5)0.0478 (7)0.0064 (4)0.0152 (5)0.0262 (5)
S180.0158 (4)0.0341 (5)0.0171 (4)0.0001 (4)0.0014 (3)0.0043 (3)
C350.0201 (12)0.0141 (14)0.0317 (16)0.0021 (11)0.0073 (11)0.0086 (13)
C690.0202 (14)0.0289 (19)0.044 (2)0.0024 (14)0.0056 (13)0.0235 (17)
C180.0160 (14)0.0237 (17)0.0413 (19)0.0018 (13)0.0077 (12)0.0092 (14)
C860.0246 (14)0.0211 (17)0.0232 (15)0.0075 (13)0.0072 (11)0.0003 (12)
C10.0246 (13)0.0195 (18)0.0169 (13)0.0028 (13)0.0018 (10)0.0039 (12)
C520.0162 (12)0.0175 (15)0.0193 (13)0.0038 (11)0.0010 (9)0.0039 (11)
As20.0135 (9)0.0165 (8)0.0152 (7)0.0028 (7)0.0036 (6)0.0054 (6)
Cl20.026 (2)0.0248 (16)0.0178 (14)0.0006 (15)0.0001 (14)0.0041 (12)
S20.0230 (4)0.0190 (4)0.0210 (4)0.0021 (3)0.0075 (3)0.0104 (3)
S190.0190 (4)0.0203 (4)0.0187 (4)0.0022 (3)0.0001 (3)0.0095 (3)
C360.0206 (12)0.0162 (15)0.0118 (14)0.0052 (10)0.0025 (10)0.0003 (10)
C700.0218 (14)0.0245 (18)0.0160 (15)0.0010 (12)0.0000 (11)0.0025 (12)
C190.0182 (15)0.0294 (19)0.0209 (16)0.0045 (13)0.0027 (11)0.0047 (12)
C870.0231 (15)0.033 (2)0.0182 (15)0.0115 (14)0.0077 (12)0.0002 (13)
C20.0265 (14)0.0250 (18)0.0153 (15)0.0086 (13)0.0020 (12)0.0075 (13)
C530.0161 (12)0.0159 (15)0.0135 (14)0.0053 (10)0.0008 (10)0.0018 (11)
As30.0140 (10)0.0179 (9)0.0171 (7)0.0043 (7)0.0034 (6)0.0069 (6)
Cl30.019 (3)0.0168 (16)0.0154 (16)0.0020 (16)0.0031 (16)0.0026 (13)
S30.0193 (3)0.0214 (3)0.0165 (3)0.0007 (2)0.0016 (2)0.0077 (2)
S200.0140 (2)0.0211 (3)0.0164 (2)0.0026 (2)0.00059 (19)0.0033 (2)
C370.0171 (7)0.0080 (9)0.0163 (8)0.0022 (7)0.0021 (6)0.0015 (7)
C710.0164 (8)0.0178 (10)0.0225 (9)0.0035 (8)0.0023 (7)0.0047 (8)
C200.0129 (9)0.0202 (11)0.0294 (10)0.0036 (9)0.0036 (7)0.0025 (9)
C880.0217 (9)0.0213 (12)0.0218 (9)0.0048 (9)0.0093 (7)0.0003 (9)
C30.0194 (8)0.0164 (10)0.0164 (9)0.0045 (8)0.0013 (7)0.0017 (8)
C540.0146 (8)0.0120 (10)0.0182 (8)0.0032 (8)0.0025 (6)0.0029 (8)
As40.0151 (10)0.0222 (8)0.0171 (7)0.0032 (7)0.0036 (6)0.0080 (6)
Cl40.025 (3)0.0228 (16)0.0181 (16)0.0046 (16)0.0046 (16)0.0007 (13)
S40.0193 (3)0.0214 (3)0.0165 (3)0.0007 (2)0.0016 (2)0.0077 (2)
S210.0140 (2)0.0211 (3)0.0164 (2)0.0026 (2)0.00059 (19)0.0033 (2)
C380.0171 (7)0.0080 (9)0.0163 (8)0.0022 (7)0.0021 (6)0.0015 (7)
C720.0164 (8)0.0178 (10)0.0225 (9)0.0035 (8)0.0023 (7)0.0047 (8)
C210.0129 (9)0.0202 (11)0.0294 (10)0.0036 (9)0.0036 (7)0.0025 (9)
C890.0217 (9)0.0213 (12)0.0218 (9)0.0048 (9)0.0093 (7)0.0003 (9)
C40.0194 (8)0.0164 (10)0.0164 (9)0.0045 (8)0.0013 (7)0.0017 (8)
C550.0146 (8)0.0120 (10)0.0182 (8)0.0032 (8)0.0025 (6)0.0029 (8)
As70.0156 (10)0.0164 (9)0.0162 (7)0.0006 (8)0.0045 (7)0.0059 (6)
Cl70.023 (3)0.0155 (16)0.0229 (16)0.0008 (16)0.0050 (16)0.0080 (13)
S70.0193 (3)0.0214 (3)0.0165 (3)0.0007 (2)0.0016 (2)0.0077 (2)
S240.0140 (2)0.0211 (3)0.0164 (2)0.0026 (2)0.00059 (19)0.0033 (2)
C410.0171 (7)0.0080 (9)0.0163 (8)0.0022 (7)0.0021 (6)0.0015 (7)
C750.0164 (8)0.0178 (10)0.0225 (9)0.0035 (8)0.0023 (7)0.0047 (8)
C240.0129 (9)0.0202 (11)0.0294 (10)0.0036 (9)0.0036 (7)0.0025 (9)
C920.0217 (9)0.0213 (12)0.0218 (9)0.0048 (9)0.0093 (7)0.0003 (9)
C70.0194 (8)0.0164 (10)0.0164 (9)0.0045 (8)0.0013 (7)0.0017 (8)
C580.0146 (8)0.0120 (10)0.0182 (8)0.0032 (8)0.0025 (6)0.0029 (8)
As100.0163 (10)0.0182 (9)0.0210 (7)0.0021 (8)0.0071 (7)0.0043 (6)
Cl100.023 (3)0.0177 (16)0.0281 (17)0.0006 (16)0.0023 (16)0.0042 (13)
S100.0193 (3)0.0214 (3)0.0165 (3)0.0007 (2)0.0016 (2)0.0077 (2)
S270.0140 (2)0.0211 (3)0.0164 (2)0.0026 (2)0.00059 (19)0.0033 (2)
C440.0171 (7)0.0080 (9)0.0163 (8)0.0022 (7)0.0021 (6)0.0015 (7)
C780.0164 (8)0.0178 (10)0.0225 (9)0.0035 (8)0.0023 (7)0.0047 (8)
C270.0129 (9)0.0202 (11)0.0294 (10)0.0036 (9)0.0036 (7)0.0025 (9)
C950.0217 (9)0.0213 (12)0.0218 (9)0.0048 (9)0.0093 (7)0.0003 (9)
C100.0194 (8)0.0164 (10)0.0164 (9)0.0045 (8)0.0013 (7)0.0017 (8)
C610.0146 (8)0.0120 (10)0.0182 (8)0.0032 (8)0.0025 (6)0.0029 (8)
As170.0176 (10)0.0198 (9)0.0189 (7)0.0026 (8)0.0067 (7)0.0072 (6)
Cl170.018 (2)0.0212 (16)0.0335 (17)0.0015 (16)0.0049 (16)0.0044 (13)
S170.0193 (3)0.0214 (3)0.0165 (3)0.0007 (2)0.0016 (2)0.0077 (2)
S340.0140 (2)0.0211 (3)0.0164 (2)0.0026 (2)0.00059 (19)0.0033 (2)
C510.0171 (7)0.0080 (9)0.0163 (8)0.0022 (7)0.0021 (6)0.0015 (7)
C850.0164 (8)0.0178 (10)0.0225 (9)0.0035 (8)0.0023 (7)0.0047 (8)
C340.0129 (9)0.0202 (11)0.0294 (10)0.0036 (9)0.0036 (7)0.0025 (9)
C1020.0217 (9)0.0213 (12)0.0218 (9)0.0048 (9)0.0093 (7)0.0003 (9)
C170.0194 (8)0.0164 (10)0.0164 (9)0.0045 (8)0.0013 (7)0.0017 (8)
C680.0146 (8)0.0120 (10)0.0182 (8)0.0032 (8)0.0025 (6)0.0029 (8)
As80.0240 (9)0.0188 (8)0.0398 (8)0.0043 (7)0.0162 (6)0.0027 (6)
Cl80.032 (3)0.0323 (19)0.0131 (15)0.0027 (17)0.0004 (16)0.0005 (13)
S80.0260 (5)0.0301 (5)0.0478 (7)0.0064 (4)0.0152 (5)0.0262 (5)
S250.0158 (4)0.0341 (5)0.0171 (4)0.0001 (4)0.0014 (3)0.0043 (3)
C420.0201 (12)0.0141 (14)0.0317 (16)0.0021 (11)0.0073 (11)0.0086 (13)
C760.0202 (14)0.0289 (19)0.044 (2)0.0024 (14)0.0056 (13)0.0235 (17)
C250.0160 (14)0.0237 (17)0.0413 (19)0.0018 (13)0.0077 (12)0.0092 (14)
C930.0246 (14)0.0211 (17)0.0232 (15)0.0075 (13)0.0072 (11)0.0003 (12)
C80.0246 (13)0.0195 (18)0.0169 (13)0.0028 (13)0.0018 (10)0.0039 (12)
C590.0162 (12)0.0175 (15)0.0193 (13)0.0038 (11)0.0010 (9)0.0039 (11)
As90.0162 (9)0.0210 (9)0.0334 (7)0.0022 (7)0.0075 (6)0.0107 (6)
Cl90.026 (2)0.0370 (18)0.0216 (15)0.0014 (16)0.0026 (15)0.0084 (13)
S90.0260 (5)0.0301 (5)0.0478 (7)0.0064 (4)0.0152 (5)0.0262 (5)
S260.0158 (4)0.0341 (5)0.0171 (4)0.0001 (4)0.0014 (3)0.0043 (3)
C430.0201 (12)0.0141 (14)0.0317 (16)0.0021 (11)0.0073 (11)0.0086 (13)
C770.0202 (14)0.0289 (19)0.044 (2)0.0024 (14)0.0056 (13)0.0235 (17)
C260.0160 (14)0.0237 (17)0.0413 (19)0.0018 (13)0.0077 (12)0.0092 (14)
C940.0246 (14)0.0211 (17)0.0232 (15)0.0075 (13)0.0072 (11)0.0003 (12)
C90.0246 (13)0.0195 (18)0.0169 (13)0.0028 (13)0.0018 (10)0.0039 (12)
C600.0162 (12)0.0175 (15)0.0193 (13)0.0038 (11)0.0010 (9)0.0039 (11)
As110.0170 (10)0.0211 (8)0.0159 (6)0.0038 (7)0.0028 (6)0.0074 (5)
Cl110.028 (3)0.0331 (18)0.0217 (16)0.0107 (17)0.0076 (16)0.0057 (13)
S110.0260 (5)0.0301 (5)0.0478 (7)0.0064 (4)0.0152 (5)0.0262 (5)
S280.0158 (4)0.0341 (5)0.0171 (4)0.0001 (4)0.0014 (3)0.0043 (3)
C450.0201 (12)0.0141 (14)0.0317 (16)0.0021 (11)0.0073 (11)0.0086 (13)
C790.0202 (14)0.0289 (19)0.044 (2)0.0024 (14)0.0056 (13)0.0235 (17)
C280.0160 (14)0.0237 (17)0.0413 (19)0.0018 (13)0.0077 (12)0.0092 (14)
C960.0246 (14)0.0211 (17)0.0232 (15)0.0075 (13)0.0072 (11)0.0003 (12)
C110.0246 (13)0.0195 (18)0.0169 (13)0.0028 (13)0.0018 (10)0.0039 (12)
C620.0162 (12)0.0175 (15)0.0193 (13)0.0038 (11)0.0010 (9)0.0039 (11)
As120.0143 (10)0.0168 (8)0.0153 (7)0.0026 (7)0.0022 (6)0.0055 (6)
Cl120.025 (2)0.0191 (16)0.0203 (14)0.0013 (16)0.0032 (14)0.0012 (12)
S120.0230 (4)0.0190 (4)0.0210 (4)0.0021 (3)0.0075 (3)0.0104 (3)
S290.0190 (4)0.0203 (4)0.0187 (4)0.0022 (3)0.0001 (3)0.0095 (3)
C460.0206 (12)0.0162 (15)0.0118 (14)0.0052 (10)0.0025 (10)0.0003 (10)
C800.0218 (14)0.0245 (18)0.0160 (15)0.0010 (12)0.0000 (11)0.0025 (12)
C290.0182 (15)0.0294 (19)0.0209 (16)0.0045 (13)0.0027 (11)0.0047 (12)
C970.0231 (15)0.033 (2)0.0182 (15)0.0115 (14)0.0077 (12)0.0002 (13)
C120.0265 (14)0.0250 (18)0.0153 (15)0.0086 (13)0.0020 (12)0.0075 (13)
C630.0161 (12)0.0159 (15)0.0135 (14)0.0053 (10)0.0008 (10)0.0018 (11)
As130.0143 (9)0.0180 (9)0.0137 (6)0.0031 (7)0.0017 (6)0.0065 (6)
Cl130.023 (3)0.0170 (16)0.0175 (17)0.0034 (17)0.0037 (17)0.0025 (13)
S130.0193 (3)0.0214 (3)0.0165 (3)0.0007 (2)0.0016 (2)0.0077 (2)
S300.0140 (2)0.0211 (3)0.0164 (2)0.0026 (2)0.00059 (19)0.0033 (2)
C470.0171 (7)0.0080 (9)0.0163 (8)0.0022 (7)0.0021 (6)0.0015 (7)
C810.0164 (8)0.0178 (10)0.0225 (9)0.0035 (8)0.0023 (7)0.0047 (8)
C300.0129 (9)0.0202 (11)0.0294 (10)0.0036 (9)0.0036 (7)0.0025 (9)
C980.0217 (9)0.0213 (12)0.0218 (9)0.0048 (9)0.0093 (7)0.0003 (9)
C130.0194 (8)0.0164 (10)0.0164 (9)0.0045 (8)0.0013 (7)0.0017 (8)
C640.0146 (8)0.0120 (10)0.0182 (8)0.0032 (8)0.0025 (6)0.0029 (8)
As140.0156 (10)0.0163 (8)0.0183 (7)0.0009 (8)0.0050 (7)0.0059 (6)
Cl140.017 (2)0.0184 (16)0.0144 (15)0.0008 (16)0.0066 (15)0.0026 (13)
S140.0193 (3)0.0214 (3)0.0165 (3)0.0007 (2)0.0016 (2)0.0077 (2)
S310.0140 (2)0.0211 (3)0.0164 (2)0.0026 (2)0.00059 (19)0.0033 (2)
C480.0171 (7)0.0080 (9)0.0163 (8)0.0022 (7)0.0021 (6)0.0015 (7)
C820.0164 (8)0.0178 (10)0.0225 (9)0.0035 (8)0.0023 (7)0.0047 (8)
C310.0129 (9)0.0202 (11)0.0294 (10)0.0036 (9)0.0036 (7)0.0025 (9)
C990.0217 (9)0.0213 (12)0.0218 (9)0.0048 (9)0.0093 (7)0.0003 (9)
C140.0194 (8)0.0164 (10)0.0164 (9)0.0045 (8)0.0013 (7)0.0017 (8)
C650.0146 (8)0.0120 (10)0.0182 (8)0.0032 (8)0.0025 (6)0.0029 (8)
As150.0224 (9)0.0168 (7)0.0319 (7)0.0023 (6)0.0121 (6)0.0055 (5)
Cl150.023 (2)0.0256 (18)0.0223 (15)0.0025 (16)0.0008 (15)0.0061 (12)
S150.0230 (4)0.0190 (4)0.0210 (4)0.0021 (3)0.0075 (3)0.0104 (3)
S320.0190 (4)0.0203 (4)0.0187 (4)0.0022 (3)0.0001 (3)0.0095 (3)
C490.0206 (12)0.0162 (15)0.0118 (14)0.0052 (10)0.0025 (10)0.0003 (10)
C830.0218 (14)0.0245 (18)0.0160 (15)0.0010 (12)0.0000 (11)0.0025 (12)
C320.0182 (15)0.0294 (19)0.0209 (16)0.0045 (13)0.0027 (11)0.0047 (12)
C1000.0231 (15)0.033 (2)0.0182 (15)0.0115 (14)0.0077 (12)0.0002 (13)
C150.0265 (14)0.0250 (18)0.0153 (15)0.0086 (13)0.0020 (12)0.0075 (13)
C660.0161 (12)0.0159 (15)0.0135 (14)0.0053 (10)0.0008 (10)0.0018 (11)
Geometric parameters (Å, º) top
As5—S52.198 (3)C78—H780.9500
As5—S222.230 (3)C27—C951.381 (7)
As5—Cl52.279 (3)C27—H270.9500
S5—C391.766 (6)C95—C101.375 (7)
S22—C561.762 (6)C95—H950.9500
C39—C731.382 (7)C10—C611.389 (7)
C39—C561.413 (7)C10—H100.9500
C73—C221.375 (7)As17—S342.210 (3)
C73—H730.9500As17—S172.216 (4)
C22—C901.388 (7)As17—Cl172.295 (3)
C22—H220.9500S17—C511.775 (6)
C90—C51.387 (7)S34—C681.772 (6)
C90—H900.9500C51—C851.393 (7)
C5—C561.396 (7)C51—C681.402 (7)
C5—H50.9500C85—C341.390 (7)
As6—S232.166 (3)C85—H850.9500
As6—S62.218 (3)C34—C1021.381 (7)
As6—Cl62.297 (3)C34—H340.9500
S6—C401.761 (6)C102—C171.373 (7)
S23—C571.764 (6)C102—H1020.9500
C40—C571.386 (7)C17—C681.390 (7)
C40—C741.399 (7)C17—H170.9500
C74—C231.369 (7)As8—S252.211 (3)
C74—H740.9500As8—S82.218 (3)
C23—C911.378 (7)As8—Cl82.287 (3)
C23—H230.9500S8—C421.757 (6)
C91—C61.381 (7)S25—C591.763 (6)
C91—H910.9500C42—C591.398 (7)
C6—C571.390 (7)C42—C761.402 (7)
C6—H60.9500C76—C251.374 (7)
As16—S332.202 (3)C76—H760.9500
As16—S162.206 (3)C25—C931.392 (8)
As16—Cl162.289 (3)C25—H250.9500
S16—C501.755 (6)C93—C81.370 (8)
S33—C671.777 (6)C93—H930.9500
C50—C671.383 (7)C8—C591.387 (7)
C50—C841.401 (7)C8—H80.9500
C84—C331.370 (7)As9—S92.191 (3)
C84—H840.9500As9—S262.236 (3)
C33—C1011.378 (7)As9—Cl92.274 (3)
C33—H330.9500S9—C431.755 (6)
C101—C161.375 (7)S26—C601.778 (6)
C101—H1010.9500C43—C601.387 (7)
C16—C671.395 (7)C43—C771.402 (7)
C16—H160.9500C77—C261.379 (7)
As1—S182.199 (3)C77—H770.9500
As1—S12.227 (3)C26—C941.372 (7)
As1—Cl12.279 (3)C26—H260.9500
S1—C351.772 (6)C94—C91.387 (7)
S18—C521.768 (6)C94—H940.9500
C35—C521.394 (7)C9—C601.390 (7)
C35—C691.400 (7)C9—H90.9500
C69—C181.382 (7)As11—S112.209 (4)
C69—H690.9500As11—S282.221 (3)
C18—C861.383 (7)As11—Cl112.287 (3)
C18—H180.9500S11—C451.766 (6)
C86—C11.380 (8)S28—C621.764 (6)
C86—H860.9500C45—C621.387 (7)
C1—C521.389 (7)C45—C791.391 (7)
C1—H10.9500C79—C281.372 (7)
As2—S192.204 (3)C79—H790.9500
As2—S22.208 (3)C28—C961.391 (7)
As2—Cl22.285 (3)C28—H280.9500
S2—C361.748 (6)C96—C111.386 (8)
S19—C531.776 (6)C96—H960.9500
C36—C531.391 (7)C11—C621.389 (7)
C36—C701.400 (7)C11—H110.9500
C70—C191.383 (7)As12—S122.213 (4)
C70—H700.9500As12—S292.229 (3)
C19—C871.365 (7)As12—Cl122.285 (3)
C19—H190.9500S12—C461.750 (6)
C87—C21.388 (8)S29—C631.776 (6)
C87—H870.9500C46—C801.390 (7)
C2—C531.391 (7)C46—C631.391 (7)
C2—H20.9500C80—C291.371 (7)
As3—S32.199 (4)C80—H800.9500
As3—S202.205 (3)C29—C971.383 (7)
As3—Cl32.308 (3)C29—H290.9500
S3—C371.762 (6)C97—C121.380 (8)
S20—C541.756 (6)C97—H970.9500
C37—C711.390 (7)C12—C631.401 (7)
C37—C541.395 (7)C12—H120.9500
C71—C201.373 (7)As13—S302.206 (3)
C71—H710.9500As13—S132.208 (3)
C20—C881.394 (7)As13—Cl132.312 (3)
C20—H200.9500S13—C471.760 (6)
C88—C31.378 (7)S30—C641.761 (6)
C88—H880.9500C47—C641.391 (7)
C3—C541.390 (7)C47—C811.402 (7)
C3—H30.9500C81—C301.380 (7)
As4—S42.207 (3)C81—H810.9500
As4—S212.228 (3)C30—C981.388 (7)
As4—Cl42.293 (3)C30—H300.9500
S4—C381.761 (6)C98—C131.381 (8)
S21—C551.761 (6)C98—H980.9500
C38—C721.390 (7)C13—C641.394 (7)
C38—C551.396 (7)C13—H130.9500
C72—C211.362 (7)As14—S142.216 (4)
C72—H720.9500As14—S312.219 (3)
C21—C891.395 (7)As14—Cl142.295 (3)
C21—H210.9500S14—C481.765 (6)
C89—C41.383 (7)S31—C651.766 (6)
C89—H890.9500C48—C821.396 (7)
C4—C551.391 (7)C48—C651.404 (7)
C4—H40.9500C82—C311.368 (7)
As7—S72.209 (4)C82—H820.9500
As7—S242.212 (3)C31—C991.390 (7)
As7—Cl72.289 (3)C31—H310.9500
S7—C411.760 (6)C99—C141.370 (7)
S24—C581.773 (6)C99—H990.9500
C41—C751.392 (7)C14—C651.397 (7)
C41—C581.402 (7)C14—H140.9500
C75—C241.389 (7)As15—S152.190 (3)
C75—H750.9500As15—S322.226 (3)
C24—C921.386 (7)As15—Cl152.285 (3)
C24—H240.9500S15—C491.755 (6)
C92—C71.374 (7)S32—C661.750 (6)
C92—H920.9500C49—C831.394 (7)
C7—C581.391 (7)C49—C661.411 (7)
C7—H70.9500C83—C321.376 (7)
As10—S102.197 (4)C83—H830.9500
As10—S272.213 (3)C32—C1001.390 (7)
As10—Cl102.296 (3)C32—H320.9500
S10—C441.762 (6)C100—C151.377 (8)
S27—C611.758 (6)C100—H1000.9500
C44—C781.391 (7)C15—C661.385 (7)
C44—C611.403 (7)C15—H150.9500
C78—C271.381 (7)
S5—As5—S2293.38 (13)C78—C27—H27119.8
S5—As5—Cl5102.59 (14)C95—C27—H27119.8
S22—As5—Cl5100.09 (13)C10—C95—C27120.2 (7)
C39—S5—As5102.1 (3)C10—C95—H95119.9
C56—S22—As5101.1 (3)C27—C95—H95119.9
C73—C39—C56120.9 (6)C95—C10—C61120.4 (7)
C73—C39—S5118.7 (5)C95—C10—H10119.8
C56—C39—S5120.3 (5)C61—C10—H10119.8
C22—C73—C39120.3 (7)C10—C61—C44119.4 (6)
C22—C73—H73119.8C10—C61—S27119.1 (5)
C39—C73—H73119.8C44—C61—S27121.4 (5)
C73—C22—C90119.9 (8)S34—As17—S1793.21 (14)
C73—C22—H22120.0S34—As17—Cl1799.69 (13)
C90—C22—H22120.0S17—As17—Cl1799.81 (14)
C5—C90—C22120.3 (7)C51—S17—As17100.9 (3)
C5—C90—H90119.8C68—S34—As17101.1 (3)
C22—C90—H90119.8C85—C51—C68119.7 (6)
C90—C5—C56120.7 (7)C85—C51—S17120.1 (5)
C90—C5—H5119.6C68—C51—S17120.2 (5)
C56—C5—H5119.6C34—C85—C51119.5 (7)
C5—C56—C39117.8 (6)C34—C85—H85120.2
C5—C56—S22120.8 (5)C51—C85—H85120.2
C39—C56—S22121.4 (5)C102—C34—C85120.4 (7)
S23—As6—S693.12 (12)C102—C34—H34119.8
S23—As6—Cl6101.30 (12)C85—C34—H34119.8
S6—As6—Cl6100.72 (13)C17—C102—C34120.4 (7)
C40—S6—As6100.6 (2)C17—C102—H102119.8
C57—S23—As6101.7 (2)C34—C102—H102119.8
C57—C40—C74120.0 (6)C102—C17—C68120.2 (7)
C57—C40—S6120.3 (5)C102—C17—H17119.9
C74—C40—S6119.6 (5)C68—C17—H17119.9
C23—C74—C40120.3 (7)C17—C68—C51119.7 (6)
C23—C74—H74119.9C17—C68—S34119.1 (5)
C40—C74—H74119.9C51—C68—S34121.2 (5)
C74—C23—C91119.7 (7)S25—As8—S893.47 (12)
C74—C23—H23120.2S25—As8—Cl8100.65 (13)
C91—C23—H23120.2S8—As8—Cl899.58 (15)
C23—C91—C6120.8 (7)C42—S8—As8101.3 (3)
C23—C91—H91119.6C59—S25—As8102.2 (3)
C6—C91—H91119.6C59—C42—C76119.4 (6)
C91—C6—C57120.0 (7)C59—C42—S8122.1 (5)
C91—C6—H6120.0C76—C42—S8118.4 (5)
C57—C6—H6120.0C25—C76—C42119.8 (7)
C40—C57—C6119.1 (6)C25—C76—H76120.1
C40—C57—S23121.0 (5)C42—C76—H76120.1
C6—C57—S23119.9 (5)C76—C25—C93120.4 (8)
S33—As16—S1693.46 (11)C76—C25—H25119.8
S33—As16—Cl1699.61 (13)C93—C25—H25119.8
S16—As16—Cl16100.33 (13)C8—C93—C25120.2 (8)
C50—S16—As16101.7 (2)C8—C93—H93119.9
C67—S33—As16100.6 (2)C25—C93—H93119.9
C67—C50—C84120.8 (6)C93—C8—C59120.4 (7)
C67—C50—S16120.6 (5)C93—C8—H8119.8
C84—C50—S16118.6 (5)C59—C8—H8119.8
C33—C84—C50119.2 (7)C8—C59—C42119.8 (6)
C33—C84—H84120.4C8—C59—S25119.9 (6)
C50—C84—H84120.4C42—C59—S25120.3 (5)
C84—C33—C101119.9 (7)S9—As9—S2693.62 (12)
C84—C33—H33120.0S9—As9—Cl9101.30 (14)
C101—C33—H33120.0S26—As9—Cl999.11 (13)
C16—C101—C33121.3 (7)C43—S9—As9101.6 (3)
C16—C101—H101119.4C60—S26—As9100.3 (2)
C33—C101—H101119.4C60—C43—C77119.7 (6)
C101—C16—C67119.5 (6)C60—C43—S9121.6 (5)
C101—C16—H16120.3C77—C43—S9118.5 (5)
C67—C16—H16120.3C26—C77—C43118.7 (7)
C50—C67—C16119.0 (6)C26—C77—H77120.6
C50—C67—S33121.7 (5)C43—C77—H77120.6
C16—C67—S33119.2 (5)C94—C26—C77121.0 (8)
S18—As1—S193.33 (13)C94—C26—H26119.5
S18—As1—Cl1101.28 (13)C77—C26—H26119.5
S1—As1—Cl199.61 (14)C26—C94—C9121.4 (7)
C35—S1—As1100.7 (3)C26—C94—H94119.3
C52—S18—As1102.7 (2)C9—C94—H94119.3
C52—C35—C69118.3 (6)C94—C9—C60117.9 (7)
C52—C35—S1122.2 (5)C94—C9—H9121.1
C69—C35—S1119.4 (5)C60—C9—H9121.1
C18—C69—C35120.3 (7)C43—C60—C9121.3 (6)
C18—C69—H69119.9C43—C60—S26121.1 (5)
C35—C69—H69119.9C9—C60—S26117.6 (5)
C69—C18—C86121.3 (8)S11—As11—S2892.82 (13)
C69—C18—H18119.3S11—As11—Cl11100.58 (15)
C86—C18—H18119.3S28—As11—Cl11100.51 (13)
C1—C86—C18118.4 (7)C45—S11—As11101.7 (3)
C1—C86—H86120.8C62—S28—As11101.4 (3)
C18—C86—H86120.8C62—C45—C79118.8 (6)
C86—C1—C52121.3 (7)C62—C45—S11120.6 (5)
C86—C1—H1119.4C79—C45—S11120.4 (5)
C52—C1—H1119.4C28—C79—C45121.1 (7)
C1—C52—C35120.3 (6)C28—C79—H79119.4
C1—C52—S18119.9 (6)C45—C79—H79119.4
C35—C52—S18119.8 (5)C79—C28—C96120.1 (8)
S19—As2—S293.26 (13)C79—C28—H28119.9
S19—As2—Cl299.73 (13)C96—C28—H28119.9
S2—As2—Cl2101.35 (14)C11—C96—C28119.2 (7)
C36—S2—As2101.6 (3)C11—C96—H96120.4
C53—S19—As2101.3 (3)C28—C96—H96120.4
C53—C36—C70120.3 (6)C96—C11—C62120.4 (7)
C53—C36—S2121.5 (5)C96—C11—H11119.8
C70—C36—S2118.1 (6)C62—C11—H11119.8
C19—C70—C36119.1 (7)C45—C62—C11120.2 (6)
C19—C70—H70120.4C45—C62—S28121.4 (5)
C36—C70—H70120.4C11—C62—S28118.4 (6)
C87—C19—C70120.4 (8)S12—As12—S2993.23 (14)
C87—C19—H19119.8S12—As12—Cl12100.16 (14)
C70—C19—H19119.8S29—As12—Cl1299.98 (13)
C19—C87—C2121.4 (8)C46—S12—As12101.9 (3)
C19—C87—H87119.3C63—S29—As12100.7 (3)
C2—C87—H87119.3C80—C46—C63119.4 (6)
C87—C2—C53119.1 (7)C80—C46—S12119.1 (6)
C87—C2—H2120.5C63—C46—S12121.4 (5)
C53—C2—H2120.5C29—C80—C46120.7 (7)
C2—C53—C36119.7 (6)C29—C80—H80119.7
C2—C53—S19119.8 (6)C46—C80—H80119.7
C36—C53—S19120.5 (5)C80—C29—C97120.4 (8)
S3—As3—S2093.04 (14)C80—C29—H29119.8
S3—As3—Cl3101.28 (14)C97—C29—H29119.8
S20—As3—Cl399.30 (13)C12—C97—C29119.8 (8)
C37—S3—As3100.9 (3)C12—C97—H97120.1
C54—S20—As3100.5 (3)C29—C97—H97120.1
C71—C37—C54120.6 (6)C97—C12—C63120.2 (7)
C71—C37—S3119.6 (5)C97—C12—H12119.9
C54—C37—S3119.8 (5)C63—C12—H12119.9
C20—C71—C37119.8 (7)C46—C63—C12119.4 (6)
C20—C71—H71120.1C46—C63—S29121.3 (5)
C37—C71—H71120.1C12—C63—S29119.2 (5)
C71—C20—C88120.0 (7)S30—As13—S1393.23 (13)
C71—C20—H20120.0S30—As13—Cl1399.13 (13)
C88—C20—H20120.0S13—As13—Cl13101.13 (14)
C3—C88—C20120.5 (7)C47—S13—As13100.7 (3)
C3—C88—H88119.8C64—S30—As13100.7 (3)
C20—C88—H88119.8C64—C47—C81119.9 (6)
C88—C3—C54120.1 (7)C64—C47—S13120.7 (5)
C88—C3—H3120.0C81—C47—S13119.4 (5)
C54—C3—H3120.0C30—C81—C47120.1 (7)
C3—C54—C37119.1 (6)C30—C81—H81119.9
C3—C54—S20119.2 (6)C47—C81—H81119.9
C37—C54—S20121.7 (5)C81—C30—C98119.7 (8)
S4—As4—S2192.58 (13)C81—C30—H30120.1
S4—As4—Cl4100.41 (14)C98—C30—H30120.1
S21—As4—Cl499.86 (13)C13—C98—C30120.7 (8)
C38—S4—As4101.8 (3)C13—C98—H98119.6
C55—S21—As4101.6 (3)C30—C98—H98119.6
C72—C38—C55119.8 (6)C98—C13—C64120.0 (7)
C72—C38—S4119.2 (5)C98—C13—H13120.0
C55—C38—S4120.8 (5)C64—C13—H13120.0
C21—C72—C38119.8 (7)C47—C64—C13119.6 (6)
C21—C72—H72120.1C47—C64—S30121.4 (5)
C38—C72—H72120.1C13—C64—S30119.0 (6)
C72—C21—C89121.1 (8)S14—As14—S3193.17 (13)
C72—C21—H21119.5S14—As14—Cl1499.51 (14)
C89—C21—H21119.5S31—As14—Cl1499.80 (13)
C4—C89—C21119.5 (7)C48—S14—As14101.5 (3)
C4—C89—H89120.2C65—S31—As14101.6 (3)
C21—C89—H89120.2C82—C48—C65119.2 (6)
C89—C4—C55119.8 (7)C82—C48—S14119.9 (5)
C89—C4—H4120.1C65—C48—S14121.0 (5)
C55—C4—H4120.1C31—C82—C48120.3 (7)
C4—C55—C38119.9 (6)C31—C82—H82119.8
C4—C55—S21119.2 (5)C48—C82—H82119.8
C38—C55—S21120.9 (5)C82—C31—C99120.1 (8)
S7—As7—S2493.10 (14)C82—C31—H31119.9
S7—As7—Cl799.78 (15)C99—C31—H31119.9
S24—As7—Cl799.91 (13)C14—C99—C31120.9 (7)
C41—S7—As7101.3 (3)C14—C99—H99119.5
C58—S24—As7101.6 (3)C31—C99—H99119.5
C75—C41—C58118.2 (6)C99—C14—C65119.4 (7)
C75—C41—S7120.4 (5)C99—C14—H14120.3
C58—C41—S7121.4 (5)C65—C14—H14120.3
C24—C75—C41120.2 (7)C14—C65—C48119.9 (6)
C24—C75—H75119.9C14—C65—S31119.2 (5)
C41—C75—H75119.9C48—C65—S31120.9 (5)
C92—C24—C75120.4 (7)S15—As15—S3292.88 (12)
C92—C24—H24119.8S15—As15—Cl15101.80 (13)
C75—C24—H24119.8S32—As15—Cl15100.33 (13)
C7—C92—C24120.4 (7)C49—S15—As15102.8 (3)
C7—C92—H92119.8C66—S32—As15101.9 (2)
C24—C92—H92119.8C83—C49—C66119.9 (6)
C92—C7—C58119.2 (7)C83—C49—S15119.8 (5)
C92—C7—H7120.4C66—C49—S15120.4 (5)
C58—C7—H7120.4C32—C83—C49119.8 (7)
C7—C58—C41121.4 (6)C32—C83—H83120.1
C7—C58—S24118.4 (5)C49—C83—H83120.1
C41—C58—S24120.2 (5)C83—C32—C100120.3 (8)
S10—As10—S2792.91 (14)C83—C32—H32119.9
S10—As10—Cl10100.81 (14)C100—C32—H32119.9
S27—As10—Cl1099.32 (14)C15—C100—C32120.4 (8)
C44—S10—As10101.0 (3)C15—C100—H100119.8
C61—S27—As10100.7 (3)C32—C100—H100119.8
C78—C44—C61119.5 (6)C100—C15—C66120.3 (7)
C78—C44—S10120.5 (5)C100—C15—H15119.8
C61—C44—S10119.7 (5)C66—C15—H15119.8
C27—C78—C44120.1 (7)C15—C66—C49119.2 (6)
C27—C78—H78120.0C15—C66—S32119.7 (5)
C44—C78—H78120.0C49—C66—S32121.0 (5)
C78—C27—C95120.3 (7)
S22—As5—S5—C3911.5 (3)C27—C95—C10—C612.2 (15)
Cl5—As5—S5—C3989.6 (3)C95—C10—C61—C442.8 (15)
S5—As5—S22—C5610.3 (4)C95—C10—C61—S27179.8 (8)
Cl5—As5—S22—C5693.2 (4)C78—C44—C61—C102.2 (15)
As5—S5—C39—C73173.1 (7)S10—C44—C61—C10175.9 (8)
As5—S5—C39—C5610.9 (9)C78—C44—C61—S27179.5 (8)
C56—C39—C73—C220.4 (15)S10—C44—C61—S276.8 (12)
S5—C39—C73—C22176.4 (8)As10—S27—C61—C10168.6 (8)
C39—C73—C22—C901.2 (15)As10—S27—C61—C448.7 (9)
C73—C22—C90—C51.7 (16)S34—As17—S17—C5116.2 (3)
C22—C90—C5—C561.3 (17)Cl17—As17—S17—C5184.2 (4)
C90—C5—C56—C390.4 (16)S17—As17—S34—C6814.2 (3)
C90—C5—C56—S22178.6 (9)Cl17—As17—S34—C6886.3 (3)
C73—C39—C56—C50.1 (15)As17—S17—C51—C85166.2 (8)
S5—C39—C56—C5175.9 (8)As17—S17—C51—C6815.7 (8)
C73—C39—C56—S22179.0 (8)C68—C51—C85—C342.9 (15)
S5—C39—C56—S223.1 (12)S17—C51—C85—C34175.3 (7)
As5—S22—C56—C5174.6 (8)C51—C85—C34—C1021.6 (14)
As5—S22—C56—C396.4 (9)C85—C34—C102—C170.1 (14)
S23—As6—S6—C4015.9 (3)C34—C102—C17—C680.4 (14)
Cl6—As6—S6—C4086.2 (3)C102—C17—C68—C510.9 (14)
S6—As6—S23—C5714.8 (4)C102—C17—C68—S34178.3 (7)
Cl6—As6—S23—C5786.8 (4)C85—C51—C68—C172.6 (14)
As6—S6—C40—C5714.1 (9)S17—C51—C68—C17175.6 (7)
As6—S6—C40—C74169.1 (8)C85—C51—C68—S34176.7 (8)
C57—C40—C74—C230.3 (15)S17—C51—C68—S345.2 (12)
S6—C40—C74—C23176.5 (8)As17—S34—C68—C17170.8 (7)
C40—C74—C23—C910.1 (16)As17—S34—C68—C518.5 (9)
C74—C23—C91—C60.5 (17)S25—As8—S8—C426.8 (3)
C23—C91—C6—C571.1 (17)Cl8—As8—S8—C4294.6 (3)
C74—C40—C57—C60.9 (15)S8—As8—S25—C594.9 (4)
S6—C40—C57—C6175.9 (8)Cl8—As8—S25—C5995.5 (4)
C74—C40—C57—S23179.7 (8)As8—S8—C42—C598.4 (9)
S6—C40—C57—S233.0 (12)As8—S8—C42—C76175.1 (7)
C91—C6—C57—C401.3 (16)C59—C42—C76—C250.4 (15)
C91—C6—C57—S23179.9 (9)S8—C42—C76—C25177.0 (8)
As6—S23—C57—C4010.3 (9)C42—C76—C25—C931.5 (16)
As6—S23—C57—C6170.9 (8)C76—C25—C93—C81.4 (18)
S33—As16—S16—C5012.0 (3)C25—C93—C8—C590.2 (18)
Cl16—As16—S16—C5088.4 (3)C93—C8—C59—C420.8 (17)
S16—As16—S33—C6711.5 (3)C93—C8—C59—S25178.1 (10)
Cl16—As16—S33—C6789.5 (4)C76—C42—C59—C80.7 (16)
As16—S16—C50—C679.9 (9)S8—C42—C59—C8175.8 (8)
As16—S16—C50—C84169.2 (8)C76—C42—C59—S25178.2 (8)
C67—C50—C84—C333.1 (15)S8—C42—C59—S255.3 (13)
S16—C50—C84—C33177.8 (8)As8—S25—C59—C8177.9 (9)
C50—C84—C33—C1011.1 (15)As8—S25—C59—C421.1 (10)
C84—C33—C101—C165.2 (15)S26—As9—S9—C4312.0 (4)
C33—C101—C16—C674.9 (14)Cl9—As9—S9—C4388.1 (4)
C84—C50—C67—C163.3 (15)S9—As9—S26—C6010.5 (4)
S16—C50—C67—C16177.6 (7)Cl9—As9—S26—C6091.6 (4)
C84—C50—C67—S33178.4 (8)As9—S9—C43—C6011.8 (10)
S16—C50—C67—S330.7 (12)As9—S9—C43—C77172.0 (8)
C101—C16—C67—C500.6 (14)C60—C43—C77—C260.5 (16)
C101—C16—C67—S33177.7 (7)S9—C43—C77—C26176.8 (9)
As16—S33—C67—C508.9 (9)C43—C77—C26—C941.1 (17)
As16—S33—C67—C16172.8 (7)C77—C26—C94—C90.4 (17)
S18—As1—S1—C3510.2 (4)C26—C94—C9—C601.8 (14)
Cl1—As1—S1—C3591.8 (4)C77—C43—C60—C92.8 (16)
S1—As1—S18—C528.7 (4)S9—C43—C60—C9179.0 (8)
Cl1—As1—S18—C5291.8 (4)C77—C43—C60—S26180.0 (8)
As1—S1—C35—C5210.6 (10)S9—C43—C60—S263.8 (13)
As1—S1—C35—C69172.2 (8)C94—C9—C60—C433.4 (15)
C52—C35—C69—C182.6 (16)C94—C9—C60—S26179.3 (7)
S1—C35—C69—C18174.8 (8)As9—S26—C60—C436.2 (9)
C35—C69—C18—C862.4 (17)As9—S26—C60—C9171.1 (7)
C69—C18—C86—C10.1 (17)S28—As11—S11—C4512.6 (4)
C18—C86—C1—C522.4 (18)Cl11—As11—S11—C4588.6 (4)
C86—C1—C52—C352.3 (17)S11—As11—S28—C6210.8 (4)
C86—C1—C52—S18179.0 (10)Cl11—As11—S28—C6290.5 (4)
C69—C35—C52—C10.3 (16)As11—S11—C45—C6212.8 (10)
S1—C35—C52—C1177.0 (8)As11—S11—C45—C79170.7 (9)
C69—C35—C52—S18178.4 (8)C62—C45—C79—C280.3 (18)
S1—C35—C52—S184.3 (13)S11—C45—C79—C28176.3 (9)
As1—S18—C52—C1174.0 (8)C45—C79—C28—C961.5 (18)
As1—S18—C52—C354.7 (10)C79—C28—C96—C111.1 (17)
S19—As2—S2—C3611.7 (4)C28—C96—C11—C621.2 (17)
Cl2—As2—S2—C3688.9 (4)C79—C45—C62—C112.5 (17)
S2—As2—S19—C5311.2 (4)S11—C45—C62—C11174.1 (9)
Cl2—As2—S19—C5390.9 (4)C79—C45—C62—S28178.6 (9)
As2—S2—C36—C539.9 (10)S11—C45—C62—S284.8 (14)
As2—S2—C36—C70171.7 (9)C96—C11—C62—C453.0 (17)
C53—C36—C70—C192.1 (17)C96—C11—C62—S28178.1 (9)
S2—C36—C70—C19176.4 (9)As11—S28—C62—C456.0 (11)
C36—C70—C19—C870.6 (18)As11—S28—C62—C11175.1 (8)
C70—C19—C87—C21.4 (18)S29—As12—S12—C4610.0 (4)
C19—C87—C2—C531.9 (16)Cl12—As12—S12—C4690.7 (4)
C87—C2—C53—C360.4 (15)S12—As12—S29—C639.9 (4)
C87—C2—C53—S19177.5 (8)Cl12—As12—S29—C6391.0 (4)
C70—C36—C53—C21.6 (17)As12—S12—C46—C80173.8 (9)
S2—C36—C53—C2176.8 (8)As12—S12—C46—C638.0 (10)
C70—C36—C53—S19179.4 (9)C63—C46—C80—C290.1 (17)
S2—C36—C53—S191.1 (14)S12—C46—C80—C29178.1 (9)
As2—S19—C53—C2173.8 (8)C46—C80—C29—C970.6 (18)
As2—S19—C53—C368.4 (10)C80—C29—C97—C120.1 (17)
S20—As3—S3—C3717.7 (4)C29—C97—C12—C631.2 (16)
Cl3—As3—S3—C3782.4 (4)C80—C46—C63—C121.0 (16)
S3—As3—S20—C5416.1 (4)S12—C46—C63—C12179.2 (8)
Cl3—As3—S20—C5485.9 (4)C80—C46—C63—S29178.1 (9)
As3—S3—C37—C71167.2 (8)S12—C46—C63—S290.1 (14)
As3—S3—C37—C5416.1 (9)C97—C12—C63—C461.7 (16)
C54—C37—C71—C201.0 (16)C97—C12—C63—S29177.4 (9)
S3—C37—C71—C20175.7 (8)As12—S29—C63—C468.0 (10)
C37—C71—C20—C880.9 (15)As12—S29—C63—C12172.8 (8)
C71—C20—C88—C30.2 (16)S30—As13—S13—C4715.8 (4)
C20—C88—C3—C540.4 (17)Cl13—As13—S13—C4784.1 (4)
C88—C3—C54—C370.3 (17)S13—As13—S30—C6414.4 (4)
C88—C3—C54—S20179.8 (9)Cl13—As13—S30—C6487.4 (4)
C71—C37—C54—C30.4 (16)As13—S13—C47—C6414.5 (9)
S3—C37—C54—C3176.3 (9)As13—S13—C47—C81168.2 (8)
C71—C37—C54—S20179.5 (8)C64—C47—C81—C301.3 (16)
S3—C37—C54—S203.8 (13)S13—C47—C81—C30176.0 (8)
As3—S20—C54—C3169.2 (9)C47—C81—C30—C981.4 (16)
As3—S20—C54—C3710.8 (10)C81—C30—C98—C130.4 (18)
S21—As4—S4—C3813.7 (4)C30—C98—C13—C642.4 (19)
Cl4—As4—S4—C3886.9 (4)C81—C47—C64—C130.7 (16)
S4—As4—S21—C5511.5 (4)S13—C47—C64—C13177.9 (9)
Cl4—As4—S21—C5589.5 (4)C81—C47—C64—S30179.2 (9)
As4—S4—C38—C72170.9 (9)S13—C47—C64—S303.5 (14)
As4—S4—C38—C5514.1 (10)C98—C13—C64—C472.5 (18)
C55—C38—C72—C210.2 (18)C98—C13—C64—S30178.9 (10)
S4—C38—C72—C21174.9 (9)As13—S30—C64—C479.6 (10)
C38—C72—C21—C891.2 (18)As13—S30—C64—C13168.9 (9)
C72—C21—C89—C42.0 (17)S31—As14—S14—C4811.9 (4)
C21—C89—C4—C551.4 (17)Cl14—As14—S14—C4888.6 (4)
C89—C4—C55—C380.0 (17)S14—As14—S31—C6510.5 (4)
C89—C4—C55—S21179.8 (9)Cl14—As14—S31—C6589.7 (4)
C72—C38—C55—C40.8 (17)As14—S14—C48—C82168.9 (9)
S4—C38—C55—C4174.2 (8)As14—S14—C48—C6511.5 (10)
C72—C38—C55—S21179.4 (9)C65—C48—C82—C313.1 (18)
S4—C38—C55—S215.6 (14)S14—C48—C82—C31176.5 (9)
As4—S21—C55—C4174.0 (8)C48—C82—C31—C990.4 (18)
As4—S21—C55—C386.2 (10)C82—C31—C99—C141.9 (17)
S24—As7—S7—C4113.8 (4)C31—C99—C14—C651.5 (17)
Cl7—As7—S7—C4186.8 (4)C99—C14—C65—C481.1 (16)
S7—As7—S24—C5812.7 (4)C99—C14—C65—S31179.1 (9)
Cl7—As7—S24—C5887.8 (4)C82—C48—C65—C143.4 (17)
As7—S7—C41—C75168.8 (9)S14—C48—C65—C14176.2 (8)
As7—S7—C41—C5812.8 (9)C82—C48—C65—S31176.8 (9)
C58—C41—C75—C244.4 (16)S14—C48—C65—S313.7 (14)
S7—C41—C75—C24174.1 (8)As14—S31—C65—C14173.8 (8)
C41—C75—C24—C923.4 (16)As14—S31—C65—C486.4 (10)
C75—C24—C92—C71.1 (16)S32—As15—S15—C498.9 (3)
C24—C92—C7—C580.0 (15)Cl15—As15—S15—C4992.3 (3)
C92—C7—C58—C411.2 (15)S15—As15—S32—C667.8 (4)
C92—C7—C58—S24179.4 (8)Cl15—As15—S32—C6694.7 (4)
C75—C41—C58—C73.4 (16)As15—S15—C49—C83173.0 (7)
S7—C41—C58—C7175.1 (8)As15—S15—C49—C668.6 (8)
C75—C41—C58—S24178.4 (8)C66—C49—C83—C322.7 (13)
S7—C41—C58—S243.1 (13)S15—C49—C83—C32175.8 (7)
As7—S24—C58—C7173.3 (7)C49—C83—C32—C1001.0 (14)
As7—S24—C58—C418.4 (9)C83—C32—C100—C150.6 (17)
S27—As10—S10—C4418.4 (3)C32—C100—C15—C661.9 (18)
Cl10—As10—S10—C4481.7 (4)C100—C15—C66—C493.6 (17)
S10—As10—S27—C6115.7 (4)C100—C15—C66—S32179.3 (9)
Cl10—As10—S27—C6185.8 (4)C83—C49—C66—C154.0 (14)
As10—S10—C44—C78168.0 (8)S15—C49—C66—C15174.5 (8)
As10—S10—C44—C6118.3 (8)C83—C49—C66—S32179.0 (7)
C61—C44—C78—C270.9 (14)S15—C49—C66—S322.6 (12)
S10—C44—C78—C27174.6 (7)As15—S32—C66—C15178.2 (8)
C44—C78—C27—C950.3 (14)As15—S32—C66—C494.8 (9)
C78—C27—C95—C100.9 (14)
(Basic) 2-chloro-benzo-1,3,2-dithiarsole top
Crystal data top
C6H4AsClS2Z = 2
Mr = 250.58F(000) = 244
Triclinic, P1Dx = 2.042 Mg m3
a = 4.8103 (2) ÅMo Kα radiation, λ = 0.71073 Å
b = 8.3518 (3) ÅCell parameters from 38633 reflections
c = 11.037 (5) Åθ = 1.5–27.5°
α = 70.123 (3)°µ = 4.92 mm1
β = 81.344 (3)°T = 90 K
γ = 79.003 (3)°Block, yellow
V = 407.57 (19) Å30.18 × 0.12 × 0.10 mm
Data collection top
Nonius KappaCCD
diffractometer
1848 independent reflections
Radiation source: fine-focus sealed tube1465 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.028
Detector resolution: 18 pixels mm-1θmax = 27.4°, θmin = 2.0°
ω scans at fixed χ = 55°h = 66
Absorption correction: multi-scan
SADABS (Sheldrick, 2008b)
k = 1010
Tmin = 0.52, Tmax = 0.61l = 1414
7874 measured reflections
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.103Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.265H-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 parametersΔρmax = 1.82 e Å3
110 restraintsΔρmin = 1.55 e Å3
Crystal data top
C6H4AsClS2γ = 79.003 (3)°
Mr = 250.58V = 407.57 (19) Å3
Triclinic, P1Z = 2
a = 4.8103 (2) ÅMo Kα radiation
b = 8.3518 (3) ŵ = 4.92 mm1
c = 11.037 (5) ÅT = 90 K
α = 70.123 (3)°0.18 × 0.12 × 0.10 mm
β = 81.344 (3)°
Data collection top
Nonius KappaCCD
diffractometer
1848 independent reflections
Absorption correction: multi-scan
SADABS (Sheldrick, 2008b)
1465 reflections with I > 2σ(I)
Tmin = 0.52, Tmax = 0.61Rint = 0.028
7874 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.103110 restraints
wR(F2) = 0.265H-atom parameters constrained
S = 1.07Δρmax = 1.82 e Å3
1848 reflectionsΔρmin = 1.55 e Å3
116 parameters
Special details top

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
As10.7782 (3)0.1549 (3)0.8560 (2)0.0292 (6)0.592 (5)
Cl10.4247 (15)0.0296 (8)0.8233 (5)0.0695 (19)0.592 (5)
S10.8636 (9)0.3315 (6)0.6614 (5)0.0527 (14)0.592 (5)
S20.5049 (12)0.3543 (7)0.9237 (4)0.0554 (14)0.592 (5)
C10.605 (3)0.510 (2)0.662 (2)0.059 (3)*0.592 (5)
C20.564 (4)0.642 (3)0.542 (2)0.077 (4)*0.592 (5)
H20.66870.63470.46570.093*0.592 (5)
C30.361 (5)0.780 (3)0.545 (3)0.087 (4)*0.592 (5)
H30.33050.86790.46720.104*0.592 (5)
C40.189 (5)0.798 (3)0.662 (2)0.078 (4)*0.592 (5)
H40.05220.89350.66150.093*0.592 (5)
C50.244 (4)0.664 (2)0.774 (2)0.068 (4)*0.592 (5)
H50.14130.66860.85140.081*0.592 (5)
C60.448 (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)
H2'0.72430.73460.55100.093*0.408 (5)
C3'0.313 (7)0.828 (4)0.593 (3)0.087 (4)*0.408 (5)
H3'0.30870.92670.52120.104*0.408 (5)
C4'0.050 (8)0.805 (3)0.681 (3)0.078 (4)*0.408 (5)
H4'0.11500.88410.66670.093*0.408 (5)
C5'0.067 (6)0.658 (3)0.785 (2)0.068 (4)*0.408 (5)
H5'0.09140.63630.84390.081*0.408 (5)
C6'0.315 (6)0.542 (2)0.8042 (19)0.058 (3)*0.408 (5)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
As10.0137 (7)0.0284 (9)0.0334 (11)0.0013 (6)0.0070 (6)0.0066 (7)
Cl10.066 (4)0.088 (4)0.038 (3)0.053 (3)0.028 (3)0.031 (2)
S10.034 (2)0.053 (3)0.050 (3)0.0144 (19)0.0249 (19)0.003 (2)
S20.055 (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)
Geometric parameters (Å, º) top
As1—S12.184 (5)As1'—S2'2.167 (8)
As1—S22.185 (5)As1'—S1'2.198 (6)
As1—Cl12.289 (6)As1'—Cl1'2.338 (9)
S1—C11.75 (2)S1'—C1'1.75 (2)
S2—C61.770 (19)S2'—C6'1.75 (2)
C1—C61.38 (3)C1'—C6'1.37 (3)
C1—C21.42 (3)C1'—C2'1.43 (3)
C2—C31.36 (3)C2'—C3'1.37 (3)
C3—C41.47 (3)C3'—C4'1.47 (4)
C4—C51.37 (3)C4'—C5'1.36 (3)
C5—C61.39 (3)C5'—C6'1.38 (3)
S1—As1—S293.57 (19)S2'—As1'—S1'93.3 (3)
S1—As1—Cl1100.6 (2)S2'—As1'—Cl1'101.9 (3)
S2—As1—Cl197.4 (3)S1'—As1'—Cl1'100.8 (4)
C1—S1—As1101.3 (7)C1'—S1'—As1'101.6 (8)
C6—S2—As1101.0 (8)C6'—S2'—As1'102.0 (10)
C6—C1—C2121 (2)C6'—C1'—C2'121 (2)
C6—C1—S1121.3 (16)C6'—C1'—S1'120.6 (18)
C2—C1—S1117.2 (17)C2'—C1'—S1'119 (2)
C3—C2—C1116 (2)C3'—C2'—C1'115 (3)
C2—C3—C4124 (2)C2'—C3'—C4'125 (3)
C5—C4—C3115 (2)C5'—C4'—C3'115 (3)
C4—C5—C6122 (2)C4'—C5'—C6'121 (3)
C1—C6—C5120.3 (18)C1'—C6'—C5'122 (2)
C1—C6—S2120.4 (17)C1'—C6'—S2'121 (2)
C5—C6—S2119.3 (18)C5'—C6'—S2'116 (2)
(Incommen) 2-chloro-benzo-1,3,2-dithiarsole top
Crystal data top
C6H4AsClS2Z = 2
Mr = 250.58F(000) = 244
Triclinic, P1(αβγ)0†Dx = 2.045 Mg m3
q = 0.29482a* + -0.18747b* + -0.4715c*Mo Kα radiation, λ = 0.71073 Å
a = 4.8103 (2) ÅCell parameters from 38670 reflections
b = 8.3518 (3) Åθ = 1.5–27.5°
c = 11.0375 (5) ŵ = 4.93 mm1
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.

Data collection top
Nonius KappaCCD
diffractometer
16388 independent reflections
Radiation source: fine-focus sealed tube11119 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.033
Detector resolution: 18 pixels mm-1θmax = 27.4°, θmin = 1.5°
ω scans at fixed χ = 55°h = 77
Absorption correction: multi-scan
SADABS (Sheldrick, 2008b)
k = 1111
Tmin = 0.54, Tmax = 0.63l = 1616
32057 measured reflections
Refinement top
Refinement on F2112 constraints
R[F2 > 2σ(F2)] = 0.045H-atom parameters constrained
wR(F2) = 0.116Weighting scheme based on measured s.u.'s w = 1/(σ2(I) + 0.0016I2)
S = 1.39(Δ/σ)max = 0.022
16388 reflectionsΔρmax = 0.91 e Å3
811 parametersΔρmin = 0.79 e Å3
0 restraints
Crystal data top
C6H4AsClS2β = 81.344 (3)°
Mr = 250.58γ = 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) ÅMo Kα radiation
b = 8.3518 (3) ŵ = 4.93 mm1
c = 11.0375 (5) ÅT = 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.

Data collection top
Nonius KappaCCD
diffractometer
16388 independent reflections
Absorption correction: multi-scan
SADABS (Sheldrick, 2008b)
11119 reflections with I > 2σ(I)
Tmin = 0.54, Tmax = 0.63Rint = 0.033
32057 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.0450 restraints
wR(F2) = 0.116H-atom parameters constrained
S = 1.39Δρmax = 0.91 e Å3
16388 reflectionsΔρmin = 0.79 e Å3
811 parameters
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
As0.75111 (3)0.67480 (2)0.379008 (16)0.01956 (7)
Cl10.49494 (9)0.53037 (5)0.31486 (4)0.02418 (15)
S10.86376 (9)0.86516 (5)0.19504 (4)0.02479 (17)
S20.42095 (9)0.85828 (5)0.43158 (4)0.02098 (15)
C10.5804 (3)1.0314 (2)0.18336 (15)0.0178 (6)
C20.5511 (3)1.1684 (2)0.07017 (16)0.0240 (6)
C30.3408 (4)1.3042 (2)0.06181 (16)0.0252 (6)
C40.1566 (3)1.3049 (2)0.16578 (16)0.0245 (6)
C50.1804 (3)1.1688 (2)0.27729 (15)0.0223 (6)
C60.3927 (3)1.0305 (2)0.28721 (15)0.0186 (6)
H50.050821.1692020.3483210.0267*
H20.6770511.1678640.0018270.0289*
H30.321471.398780.0159080.0302*
H40.0122041.4005610.1596580.0295*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
As0.01599 (10)0.01774 (10)0.02140 (10)0.00098 (7)0.00371 (7)0.00175 (7)
Cl10.0284 (2)0.0197 (2)0.0245 (2)0.00498 (17)0.00018 (17)0.00753 (16)
S10.0162 (2)0.0222 (2)0.0283 (3)0.00205 (17)0.00313 (18)0.0009 (2)
S20.0265 (3)0.0182 (2)0.01627 (19)0.00173 (17)0.00121 (17)0.00423 (16)
C10.0161 (8)0.0170 (8)0.0210 (8)0.0042 (6)0.0020 (6)0.0057 (7)
C20.0233 (9)0.0256 (9)0.0197 (9)0.0067 (7)0.0004 (7)0.0023 (7)
C30.0308 (10)0.0208 (8)0.0212 (8)0.0045 (7)0.0086 (7)0.0002 (7)
C40.0258 (10)0.0195 (8)0.0284 (9)0.0023 (7)0.0092 (8)0.0079 (7)
C50.0239 (10)0.0237 (8)0.0217 (8)0.0033 (7)0.0016 (7)0.0107 (7)
C60.0206 (9)0.0155 (8)0.0198 (8)0.0034 (6)0.0045 (7)0.0045 (6)
Bond lengths (Å) top
AverageMinimumMaximum
As—Cl12.292 (3)2.271 (3)2.314 (3)
As—S12.208 (3)2.200 (3)2.214 (3)
As—S22.215 (3)2.199 (3)2.232 (3)
S1—C11.763 (9)1.755 (9)1.770 (9)
S2—C61.765 (8)1.759 (8)1.774 (8)
C1—C21.396 (12)1.386 (12)1.405 (12)
C1—C32.401 (12)2.387 (12)2.416 (12)
C1—C52.413 (14)2.390 (13)2.426 (13)
C1—C61.397 (13)1.386 (13)1.408 (14)
C1—H22(4)2(4)2(3)
C2—C31.378 (13)1.362 (13)1.396 (13)
C2—C42.401 (14)2.380 (14)2.415 (14)
C2—C62.418 (12)2.401 (13)2.433 (13)
C2—H21(4)1(3)1(3)
C2—H32(3)2(3)2(3)
C3—C41.392 (14)1.363 (14)1.407 (13)
C3—C52.403 (13)2.375 (13)2.421 (13)
C3—H22(3)2(3)2(4)
C3—H31(3)1(3)1(3)
C3—H42(3)2(3)2(3)
C4—C51.378 (12)1.362 (12)1.393 (12)
C4—C62.402 (12)2.382 (12)2.421 (12)
C4—H52(4)2(3)2(3)
C4—H32(4)2(4)2(3)
C4—H41(3)1(3)1(3)
C5—C61.395 (13)1.368 (13)1.408 (13)
C5—H51(3)1(2)1(3)
C5—H42(3)2(3)2(3)
C6—H52(3)2(3)2(2)
H5—H42.33462.30812.3583
H2—H32.33712.3112.3619
H3—H42.34852.30882.3688
H3—H4i2.47792.30742.6465
Symmetry code: (i) x1, x2+3, x3, x4.

Experimental details

(ApproxI)(ApproxII)(Basic)(Incommen)
Crystal data
Chemical formulaC6H4AsClS2C6H4AsClS2C6H4AsClS2C6H4AsClS2
Mr250.58250.58250.58250.58
Crystal system, space groupTriclinic, P1Triclinic, P1Triclinic, P1Triclinic, P1(αβγ)0†
Temperature (K)90909090
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)
V3)6918.9 (2)6918.9 (2)407.57 (19)70.123 (3), 81.344 (3), 79.003 (3)
Z34342407.58 (3)
Radiation typeMo KαMo KαMo Kα?
µ (mm1)4.934.934.921.5–27.5
Crystal size (mm)0.18 × 0.12 × 0.100.18 × 0.12 × 0.100.18 × 0.12 × 0.10Yellow
Data collection
DiffractometerNonius KappaCCD
diffractometer
Nonius KappaCCD
diffractometer
Nonius KappaCCD
diffractometer
Nonius KappaCCD
diffractometer
Absorption correctionMulti-scan
SCALEPACK (Otwinowski & Minor, 2006)
Multi-scan
SCALEPACK (Otwinowski & Minor, 2006)
Multi-scan
SADABS (Sheldrick, 2008b)
Multi-scan
SADABS (Sheldrick, 2008b)
Tmin, Tmax0.47, 0.640.47, 0.640.52, 0.610.54, 0.63
No. of measured, independent and
observed [I > 2σ(I)] reflections
112671, 24396, 8774 112671, 24396, 8774 7874, 1848, 1465 32057, 16388, 11119
Rint0.0780.0780.0280.033
(sin θ/λ)max1)0.5950.5950.6470.647
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 reflections2439624396184816388
No. of parameters859859116811
No. of restraints397839781100
H-atom treatmentH-atom parameters constrainedH-atom parameters constrainedH-atom parameters constrainedH-atom parameters constrained
Δρmax, Δρmin (e Å3)1.74, 1.571.40, 1.591.82, 1.550.91, 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.

 

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