 
data_k04275 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety 
 'C6.38 H4.25 As1.06 Cl1.06 S2.12' 
_chemical_formula_sum 
 'C6.38 H4.25 As1.06 Cl1.06 S2.12' 
_chemical_formula_weight          266.24 
_chemical_absolute_configuration  .
 
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'C'  'C'   0.0033   0.0016 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'H'  'H'   0.0000   0.0000 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'S'  'S'   0.1246   0.1234 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'As'  'As'   0.0499   2.0058 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Cl'  'Cl'   0.1484   0.1585 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            ? 
_symmetry_space_group_name_H-M    ? 
_symmetry_space_group_name_Hall   ? 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, -y, -z' 
 
_cell_length_a                    12.3533(2) 
_cell_length_b                    22.3789(3) 
_cell_length_c                    26.6255(5) 
_cell_angle_alpha                 76.7415(7) 
_cell_angle_beta                  80.0542(8) 
_cell_angle_gamma                 76.8076(7) 
_cell_volume                      6918.9(2) 
_cell_formula_units_Z             32 
_cell_measurement_temperature     90.0(2) 
_cell_measurement_reflns_used     ? 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 
 
_exptl_crystal_description        ? 
_exptl_crystal_colour             ? 
_exptl_crystal_size_max           0.18 
_exptl_crystal_size_mid           0.12 
_exptl_crystal_size_min           0.10 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     2.045 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              4148 
_exptl_absorpt_coefficient_mu     4.931 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.4706 
_exptl_absorpt_correction_T_max   0.6384 
_exptl_absorpt_process_details    'Scalepack (Otwinowski & Minor, 1997)' 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       90.0(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube'    
_diffrn_radiation_monochromator   'graphite'                 
_diffrn_measurement_device_type   'Nonius KappaCCD diffractometer'  
_diffrn_measurement_method        'ω scans at fixed χ = 55°'
_diffrn_detector_area_resol_mean  9.1
_diffrn_standards_number          0 
_diffrn_standards_interval_count  . 
_diffrn_standards_interval_time   . 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             48421 
_diffrn_reflns_av_R_equivalents   0.0520 
_diffrn_reflns_av_sigmaI/netI     0.0804 
_diffrn_reflns_limit_h_min        -14 
_diffrn_reflns_limit_h_max        14 
_diffrn_reflns_limit_k_min        -26 
_diffrn_reflns_limit_k_max        26 
_diffrn_reflns_limit_l_min        -31 
_diffrn_reflns_limit_l_max        31 
_diffrn_reflns_theta_min          1.11 
_diffrn_reflns_theta_max          25.00 
_reflns_number_total              24396 
_reflns_number_gt                 8773 
_reflns_threshold_expression      >2σ(I)    
 
_computing_data_collection        'COLLECT (Nonius, 1998)'
_computing_cell_refinement        'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_reduction         'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 2008)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 2008)' 
_computing_molecular_graphics     'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material
; 
SHELX-97 (Sheldrick, 2008) and local procedures 
; 
 
_publ_section_exptl_refinement
;
H atoms were found in difference Fourier maps and subsequently placed 
in idealized positions with constrained distances of 
0.98 Å (RCH₃),
0.99 Å (R₂CH₂),
1.00 Å (R₃CH),
0.95 Å (Cₛₚ₂H),
0.84 Å (O-H),
0.88 Å (N-H),
and with Uiso(H) values set to either 1.2Ueq or 1.5Ueq (RCH₃, OH) 
of the attached atom. 

To ensure satisfactory refinement of the disordered parts of the structure, 
a combination of constraints and restraints were needed.  The constraints 
(SHELXL97 commands EXYZ and EADP) were used to make the coordinates and/or 
displacement parameters of closely proximate atoms equal.  The restraints 
(SHELXL97 commands SAME, DELU) were used to ensure similar geometries and 
displacement parameters of closely proximate, chemically similar groups. 
;

_refine_special_details 
; 
Refinement of F² against all reflections.  The weighted R-value wR and 
goodness of fit S are based on F². Conventional R-values R are based 
on F, with F set to zero for negative F².  The threshold expression of 
F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is 
not relevant to the choice of reflections for refinement.  R-values based 
on F² are statistically about twice as large as those based on F, and  
R-values based on ALL data will be even larger. 
; 
 
_refine_ls_structure_factor_coef  Fsqd  
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc  
_refine_ls_weighting_details 
 'calc w=1/[σ²(Fo²)+(0.0233P)²] where P=(Fo²+2Fc²)/3'         
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     constr 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          24396 
_refine_ls_number_parameters      1531 
_refine_ls_number_restraints      4590 
_refine_ls_R_factor_all           0.1351 
_refine_ls_R_factor_gt            0.0366 
_refine_ls_wR_factor_ref          0.0961 
_refine_ls_wR_factor_gt           0.0707 
_refine_ls_goodness_of_fit_ref    0.923 
_refine_ls_restrained_S_all       0.869 
_refine_ls_shift/su_max           0.046 
_refine_ls_shift/su_mean          0.007 
 
loop_ 
 _atom_site_label 
 _atom_site_type_symbol 
 _atom_site_fract_x 
 _atom_site_fract_y 
 _atom_site_fract_z 
 _atom_site_U_iso_or_equiv 
 _atom_site_adp_type 
 _atom_site_occupancy 
 _atom_site_symmetry_multiplicity 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
As1A As 0.15629(15) 0.09103(8) 0.06682(6) 0.0264(4) Uani 1 1 d DU . . 
Cl1A Cl 0.1980(4) 0.18548(16) 0.02470(14) 0.0309(10) Uani 1 1 d DU . . 
S1A S 0.3150(3) 0.02822(17) 0.04557(15) 0.0536(12) Uani 1 1 d DU . . 
S2A S 0.1968(3) 0.08818(18) 0.14449(13) 0.0388(10) Uani 1 1 d DU . . 
C1A C 0.3916(6) 0.0259(6) 0.0959(3) 0.028(2) Uani 1 1 d DU . . 
C2A C 0.5054(7) -0.0016(5) 0.0916(4) 0.035(3) Uani 1 1 d DU . . 
H2A H 0.5416 -0.0169 0.0612 0.042 Uiso 1 1 calc R . . 
C3A C 0.5641(8) -0.0062(6) 0.1323(4) 0.034(3) Uani 1 1 d DU . . 
H3A H 0.6410 -0.0261 0.1305 0.041 Uiso 1 1 calc R . . 
C4A C 0.5121(8) 0.0179(6) 0.1754(4) 0.034(3) Uani 1 1 d DU . . 
H4A H 0.5536 0.0134 0.2034 0.041 Uiso 1 1 calc R . . 
C5A C 0.4016(8) 0.0482(5) 0.1792(4) 0.036(3) Uani 1 1 d DU . . 
H5A H 0.3684 0.0676 0.2079 0.044 Uiso 1 1 calc R . . 
C6A C 0.3398(6) 0.0497(6) 0.1396(3) 0.030(2) Uani 1 1 d DU . . 
As1B As -0.06843(15) 0.26076(7) 0.07799(6) 0.0184(4) Uani 1 1 d DU . . 
Cl1B Cl -0.0853(4) 0.16276(16) 0.12346(14) 0.0286(10) Uani 1 1 d DU . . 
S1B S -0.0748(3) 0.25028(18) -0.00205(13) 0.0202(8) Uani 1 1 d DU . . 
S2B S -0.2454(3) 0.30948(17) 0.08723(13) 0.0259(8) Uani 1 1 d DU . . 
C1B C -0.2199(6) 0.2736(6) -0.0068(3) 0.017(2) Uani 1 1 d DU . . 
C2B C -0.2596(8) 0.2675(6) -0.0510(4) 0.019(2) Uani 1 1 d DU . . 
H2B H -0.2081 0.2515 -0.0779 0.023 Uiso 1 1 calc R . . 
C3B C -0.3720(8) 0.2843(6) -0.0562(4) 0.023(3) Uani 1 1 d DU . . 
H3B H -0.3983 0.2801 -0.0864 0.027 Uiso 1 1 calc R . . 
C4B C -0.4462(8) 0.3075(7) -0.0165(4) 0.031(3) Uani 1 1 d DU . . 
H4B H -0.5239 0.3199 -0.0199 0.037 Uiso 1 1 calc R . . 
C5B C -0.4088(7) 0.3127(6) 0.0280(4) 0.026(3) Uani 1 1 d DU . . 
H5B H -0.4609 0.3273 0.0554 0.032 Uiso 1 1 calc R . . 
C6B C -0.2946(6) 0.2966(6) 0.0328(3) 0.021(2) Uani 1 1 d DU . . 
As1C As 0.22619(15) 0.26600(7) 0.11753(6) 0.0251(4) Uani 1 1 d DU . . 
Cl1C Cl 0.2594(4) 0.35047(17) 0.05417(13) 0.0271(10) Uani 1 1 d DU . . 
S1C S 0.3931(3) 0.20351(16) 0.11313(14) 0.0370(10) Uani 1 1 d DU . . 
S2C S 0.2522(3) 0.29690(17) 0.18731(13) 0.0213(8) Uani 1 1 d DU . . 
C1C C 0.4543(7) 0.2214(5) 0.1610(4) 0.020(2) Uani 1 1 d DU . . 
C2C C 0.5669(7) 0.1960(5) 0.1663(4) 0.031(3) Uani 1 1 d DU . . 
H2C H 0.6103 0.1704 0.1431 0.037 Uiso 1 1 calc R . . 
C3C C 0.6152(9) 0.2076(5) 0.2049(4) 0.025(3) Uani 1 1 d DU . . 
H3C H 0.6915 0.1896 0.2087 0.030 Uiso 1 1 calc R . . 
C4C C 0.5529(9) 0.2457(6) 0.2384(5) 0.027(3) Uani 1 1 d DU . . 
H4C H 0.5867 0.2534 0.2652 0.032 Uiso 1 1 calc R . . 
C5C C 0.4425(8) 0.2724(6) 0.2330(4) 0.021(2) Uani 1 1 d DU . . 
H5C H 0.4000 0.2982 0.2562 0.025 Uiso 1 1 calc R . . 
C6C C 0.3932(7) 0.2616(5) 0.1937(4) 0.015(2) Uani 1 1 d DU . . 
As1D As 0.24783(15) 0.14147(8) 0.35684(6) 0.0256(4) Uani 1 1 d DU . . 
Cl1D Cl 0.2156(3) 0.04130(15) 0.38291(14) 0.0185(9) Uani 1 1 d DU . . 
S1D S 0.2140(3) 0.16169(19) 0.27604(13) 0.0416(11) Uani 1 1 d DU . . 
S2D S 0.0837(3) 0.19566(17) 0.38303(14) 0.0390(10) Uani 1 1 d DU . . 
C1D C 0.0680(6) 0.1893(6) 0.2831(3) 0.028(2) Uani 1 1 d DU . . 
C2D C 0.0090(7) 0.2033(5) 0.2404(3) 0.026(2) Uani 1 1 d DU . . 
H2D H 0.0470 0.1954 0.2077 0.032 Uiso 1 1 calc R . . 
C3D C -0.1046(8) 0.2288(6) 0.2455(4) 0.028(3) Uani 1 1 d DU . . 
H3D H -0.1437 0.2388 0.2159 0.034 Uiso 1 1 calc R . . 
C4D C -0.1619(8) 0.2398(6) 0.2929(4) 0.026(2) Uani 1 1 d DU . . 
H4D H -0.2406 0.2550 0.2963 0.031 Uiso 1 1 calc R . . 
C5D C -0.1049(7) 0.2288(6) 0.3349(4) 0.032(3) Uani 1 1 d DU . . 
H5D H -0.1434 0.2371 0.3674 0.039 Uiso 1 1 calc R . . 
C6D C 0.0106(6) 0.2050(5) 0.3293(3) 0.023(2) Uani 1 1 d DU . . 
As1E As 0.52683(15) 0.16034(8) 0.39010(7) 0.0167(4) Uani 1 1 d DU . . 
Cl1E Cl 0.5471(4) 0.26250(15) 0.37899(15) 0.0192(9) Uani 1 1 d DU . . 
S1E S 0.6986(3) 0.11477(18) 0.36391(15) 0.0186(9) Uani 1 1 d DU . . 
S2E S 0.5496(3) 0.12823(18) 0.47303(13) 0.0179(9) Uani 1 1 d DU . . 
C1E C 0.7630(6) 0.1023(6) 0.4204(3) 0.017(2) Uani 1 1 d DU . . 
C2E C 0.8790(7) 0.0858(6) 0.4180(4) 0.023(2) Uani 1 1 d DU . . 
H2E H 0.9238 0.0838 0.3854 0.027 Uiso 1 1 calc R . . 
C3E C 0.9294(8) 0.0723(6) 0.4627(4) 0.021(2) Uani 1 1 d DU . . 
H3E H 1.0087 0.0604 0.4611 0.026 Uiso 1 1 calc R . . 
C4E C 0.8631(8) 0.0764(6) 0.5101(4) 0.021(2) Uani 1 1 d DU . . 
H4E H 0.8976 0.0676 0.5409 0.025 Uiso 1 1 calc R . . 
C5E C 0.7484(7) 0.0930(6) 0.5130(3) 0.015(2) Uani 1 1 d DU . . 
H5E H 0.7044 0.0973 0.5454 0.018 Uiso 1 1 calc R . . 
C6E C 0.6968(6) 0.1034(6) 0.4683(3) 0.014(2) Uani 1 1 d DU . . 
As1F As 0.48155(15) -0.02063(8) 0.32855(6) 0.0180(4) Uani 1 1 d DU . . 
Cl1F Cl 0.4906(4) 0.08165(16) 0.29249(14) 0.0242(9) Uani 1 1 d DU . . 
S1F S 0.4872(3) -0.02107(18) 0.41181(13) 0.0163(8) Uani 1 1 d DU . . 
S2F S 0.6612(3) -0.06513(17) 0.31609(13) 0.0207(8) Uani 1 1 d DU . . 
C1F C 0.6324(6) -0.0406(6) 0.4151(3) 0.014(2) Uani 1 1 d DU . . 
C2F C 0.6717(8) -0.0411(5) 0.4610(3) 0.013(2) Uani 1 1 d DU . . 
H2F H 0.6202 -0.0307 0.4901 0.016 Uiso 1 1 calc R . . 
C3F C 0.7857(8) -0.0566(6) 0.4647(4) 0.023(3) Uani 1 1 d DU . . 
H3F H 0.8123 -0.0576 0.4964 0.028 Uiso 1 1 calc R . . 
C4F C 0.8609(8) -0.0708(6) 0.4216(4) 0.020(2) Uani 1 1 d DU . . 
H4F H 0.9392 -0.0796 0.4234 0.024 Uiso 1 1 calc R . . 
C5F C 0.8224(7) -0.0721(6) 0.3769(4) 0.021(2) Uani 1 1 d DU . . 
H5F H 0.8742 -0.0826 0.3480 0.026 Uiso 1 1 calc R . . 
C6F C 0.7080(6) -0.0581(6) 0.3733(3) 0.015(2) Uani 1 1 d DU . . 
As1G As 0.30501(15) 0.45676(7) 0.14598(7) 0.0165(4) Uani 1 1 d DU . . 
Cl1G Cl 0.3110(4) 0.56094(15) 0.12211(14) 0.0182(9) Uani 1 1 d DU . . 
S1G S 0.4852(3) 0.41656(18) 0.12914(14) 0.0191(9) Uani 1 1 d DU . . 
S2G S 0.3126(3) 0.44211(19) 0.23077(13) 0.0184(9) Uani 1 1 d DU . . 
C1G C 0.5344(6) 0.4146(7) 0.1878(3) 0.019(2) Uani 1 1 d DU . . 
C2G C 0.6488(7) 0.4015(6) 0.1913(4) 0.020(3) Uani 1 1 d DU . . 
H2G H 0.7008 0.3977 0.1609 0.024 Uiso 1 1 calc R . . 
C3G C 0.6876(8) 0.3939(6) 0.2383(4) 0.022(3) Uani 1 1 d DU . . 
H3G H 0.7659 0.3845 0.2403 0.026 Uiso 1 1 calc R . . 
C4G C 0.6120(8) 0.4002(6) 0.2826(4) 0.025(3) Uani 1 1 d DU . . 
H4G H 0.6390 0.3928 0.3153 0.030 Uiso 1 1 calc R . . 
C5G C 0.4989(8) 0.4169(6) 0.2801(3) 0.019(2) Uani 1 1 d DU . . 
H5G H 0.4480 0.4232 0.3104 0.023 Uiso 1 1 calc R . . 
C6G C 0.4593(6) 0.4245(6) 0.2324(3) 0.013(2) Uani 1 1 d DU . . 
As1H As 0.02732(15) 0.44237(7) 0.09923(6) 0.0151(4) Uani 1 1 d DU . . 
Cl1H Cl -0.0203(4) 0.36070(16) 0.16173(13) 0.0228(9) Uani 1 1 d DU . . 
S1H S -0.1234(3) 0.51619(15) 0.10849(13) 0.0147(8) Uani 1 1 d DU . . 
S2H S -0.0228(3) 0.42057(17) 0.03039(12) 0.0165(8) Uani 1 1 d DU . . 
C1H C -0.2059(6) 0.5042(5) 0.0659(4) 0.0120(19) Uani 1 1 d DU . . 
C2H C -0.3166(7) 0.5365(6) 0.0666(4) 0.023(3) Uani 1 1 d DU . . 
H2H H -0.3481 0.5615 0.0919 0.027 Uiso 1 1 calc R . . 
C3H C -0.3802(8) 0.5323(5) 0.0305(4) 0.020(2) Uani 1 1 d DU . . 
H3H H -0.4527 0.5580 0.0283 0.024 Uiso 1 1 calc R . . 
C4H C -0.3392(8) 0.4907(5) -0.0026(4) 0.023(3) Uani 1 1 d DU . . 
H4H H -0.3860 0.4857 -0.0256 0.028 Uiso 1 1 calc R . . 
C5H C -0.2308(8) 0.4562(5) -0.0030(4) 0.023(2) Uani 1 1 d DU . . 
H5H H -0.2028 0.4282 -0.0262 0.027 Uiso 1 1 calc R . . 
C6H C -0.1632(6) 0.4633(5) 0.0314(4) 0.015(2) Uani 1 1 d DU . . 
As1I As 0.28623(15) 0.30861(8) 0.44178(7) 0.0166(4) Uani 1 1 d DU . . 
Cl1I Cl 0.2790(4) 0.20411(16) 0.46060(15) 0.0228(9) Uani 1 1 d DU . . 
S1I S 0.2745(3) 0.32987(19) 0.35744(13) 0.0214(9) Uani 1 1 d DU . . 
S2I S 0.1071(3) 0.34916(18) 0.46163(15) 0.0181(9) Uani 1 1 d DU . . 
C1I C 0.1286(6) 0.3500(6) 0.3561(3) 0.019(2) Uani 1 1 d DU . . 
C2I C 0.0859(8) 0.3579(6) 0.3096(3) 0.022(2) Uani 1 1 d DU . . 
H2I H 0.1356 0.3550 0.2784 0.026 Uiso 1 1 calc R . . 
C3I C -0.0281(8) 0.3700(6) 0.3086(4) 0.025(3) Uani 1 1 d DU . . 
H3I H -0.0566 0.3741 0.2768 0.030 Uiso 1 1 calc R . . 
C4I C -0.1019(8) 0.3765(6) 0.3536(4) 0.023(3) Uani 1 1 d DU . . 
H4I H -0.1804 0.3871 0.3522 0.027 Uiso 1 1 calc R . . 
C5I C -0.0604(7) 0.3673(6) 0.4008(4) 0.022(2) Uani 1 1 d DU . . 
H5I H -0.1106 0.3693 0.4319 0.026 Uiso 1 1 calc R . . 
C6I C 0.0548(6) 0.3551(6) 0.4021(3) 0.013(2) Uani 1 1 d DU . . 
As1J As 0.56217(14) 0.32372(8) 0.48694(6) 0.0171(4) Uani 1 1 d DU . . 
Cl1J Cl 0.6087(4) 0.41081(17) 0.43173(13) 0.0293(9) Uani 1 1 d DU . . 
S1J S 0.7156(3) 0.25408(16) 0.47186(14) 0.0282(8) Uani 1 1 d DU . . 
S2J S 0.6103(3) 0.33613(17) 0.55960(12) 0.0204(8) Uani 1 1 d DU . . 
C1J C 0.7966(7) 0.2605(5) 0.5177(4) 0.021(2) Uani 1 1 d DU . . 
C2J C 0.9064(7) 0.2259(5) 0.5174(4) 0.022(2) Uani 1 1 d DU . . 
H2J H 0.9357 0.1997 0.4928 0.027 Uiso 1 1 calc R . . 
C3J C 0.9715(8) 0.2303(6) 0.5530(4) 0.024(3) Uani 1 1 d DU . . 
H3J H 1.0481 0.2100 0.5509 0.029 Uiso 1 1 calc R . . 
C4J C 0.9261(8) 0.2639(5) 0.5914(4) 0.021(2) Uani 1 1 d DU . . 
H4J H 0.9700 0.2637 0.6174 0.026 Uiso 1 1 calc R . . 
C5J C 0.8174(7) 0.2981(5) 0.5928(4) 0.023(2) Uani 1 1 d DU . . 
H5J H 0.7879 0.3227 0.6186 0.028 Uiso 1 1 calc R . . 
C6J C 0.7521(6) 0.2958(5) 0.5559(3) 0.016(2) Uani 1 1 d DU . . 
As1K As 0.38637(15) -0.20653(8) 0.30969(6) 0.0174(4) Uani 1 1 d DU . . 
Cl1K Cl 0.4341(4) -0.12715(16) 0.24438(13) 0.0250(9) Uani 1 1 d DU . . 
S1K S 0.5394(3) -0.27932(17) 0.30337(14) 0.0194(8) Uani 1 1 d DU . . 
S2K S 0.4339(3) -0.17877(18) 0.37656(13) 0.0204(9) Uani 1 1 d DU . . 
C1K C 0.6201(7) -0.2637(5) 0.3450(4) 0.015(2) Uani 1 1 d DU . . 
C2K C 0.7278(7) -0.2978(5) 0.3483(4) 0.019(2) Uani 1 1 d DU . . 
H2K H 0.7568 -0.3288 0.3277 0.023 Uiso 1 1 calc R . . 
C3K C 0.7937(8) -0.2875(6) 0.3810(4) 0.027(3) Uani 1 1 d DU . . 
H3K H 0.8696 -0.3087 0.3809 0.032 Uiso 1 1 calc R . . 
C4K C 0.7484(8) -0.2459(5) 0.4143(4) 0.023(3) Uani 1 1 d DU . . 
H4K H 0.7919 -0.2406 0.4385 0.027 Uiso 1 1 calc R . . 
C5K C 0.6403(8) -0.2125(5) 0.4121(4) 0.021(2) Uani 1 1 d DU . . 
H5K H 0.6104 -0.1833 0.4343 0.025 Uiso 1 1 calc R . . 
C6K C 0.5740(6) -0.2206(5) 0.3777(4) 0.015(2) Uani 1 1 d DU . . 
As1L As 0.06440(15) 0.60646(8) 0.19379(6) 0.0162(4) Uani 1 1 d DU . . 
Cl1L Cl 0.0396(4) 0.50477(16) 0.20534(15) 0.0194(9) Uani 1 1 d DU . . 
S1L S 0.0367(3) 0.63898(17) 0.11151(12) 0.0156(8) Uani 1 1 d DU . . 
S2L S -0.1049(3) 0.65351(18) 0.22204(14) 0.0176(8) Uani 1 1 d DU . . 
C1L C -0.1094(6) 0.6594(6) 0.1180(3) 0.015(2) Uani 1 1 d DU . . 
C2L C -0.1634(7) 0.6762(6) 0.0737(3) 0.016(2) Uani 1 1 d DU . . 
H2L H -0.1213 0.6733 0.0406 0.020 Uiso 1 1 calc R . . 
C3L C -0.2780(8) 0.6970(6) 0.0776(4) 0.021(3) Uani 1 1 d DU . . 
H3L H -0.3143 0.7086 0.0471 0.026 Uiso 1 1 calc R . . 
C4L C -0.3406(8) 0.7012(6) 0.1256(4) 0.022(3) Uani 1 1 d DU . . 
H4L H -0.4197 0.7144 0.1280 0.027 Uiso 1 1 calc R . . 
C5L C -0.2887(7) 0.6863(6) 0.1698(4) 0.020(2) Uani 1 1 d DU . . 
H5L H -0.3315 0.6894 0.2027 0.024 Uiso 1 1 calc R . . 
C6L C -0.1720(6) 0.6667(6) 0.1657(3) 0.012(2) Uani 1 1 d DU . . 
As1M As 0.34596(15) 0.62628(7) 0.22259(6) 0.0159(4) Uani 1 1 d DU . . 
Cl1M Cl 0.3727(4) 0.72795(15) 0.20670(15) 0.0190(9) Uani 1 1 d DU . . 
S1M S 0.5135(3) 0.57660(16) 0.19473(12) 0.0174(8) Uani 1 1 d DU . . 
S2M S 0.3743(3) 0.59702(16) 0.30487(12) 0.0169(8) Uani 1 1 d DU . . 
C1M C 0.5821(6) 0.5627(5) 0.2498(3) 0.012(2) Uani 1 1 d DU . . 
C2M C 0.6982(7) 0.5425(5) 0.2458(4) 0.016(2) Uani 1 1 d DU . . 
H2M H 0.7398 0.5387 0.2127 0.019 Uiso 1 1 calc R . . 
C3M C 0.7535(8) 0.5278(6) 0.2891(4) 0.019(2) Uani 1 1 d DU . . 
H3M H 0.8323 0.5129 0.2863 0.023 Uiso 1 1 calc R . . 
C4M C 0.6924(8) 0.5351(6) 0.3368(4) 0.020(2) Uani 1 1 d DU . . 
H4M H 0.7301 0.5264 0.3667 0.024 Uiso 1 1 calc R . . 
C5M C 0.5775(8) 0.5549(5) 0.3416(3) 0.017(2) Uani 1 1 d DU . . 
H5M H 0.5370 0.5599 0.3746 0.020 Uiso 1 1 calc R . . 
C6M C 0.5207(6) 0.5677(5) 0.2983(3) 0.0113(18) Uani 1 1 d DU . . 
As1N As 0.35052(15) 0.49829(7) 0.48116(6) 0.0249(4) Uani 1 1 d DU . . 
Cl1N Cl 0.3269(4) 0.40723(17) 0.53698(13) 0.0274(10) Uani 1 1 d DU . . 
S1N S 0.3372(3) 0.47577(19) 0.40600(13) 0.0278(9) Uani 1 1 d DU . . 
S2N S 0.1778(3) 0.55252(16) 0.48784(14) 0.0347(9) Uani 1 1 d DU . . 
C1N C 0.1950(6) 0.5050(6) 0.3987(3) 0.017(2) Uani 1 1 d DU . . 
C2N C 0.1517(8) 0.4969(6) 0.3566(4) 0.022(2) Uani 1 1 d DU . . 
H2N H 0.1996 0.4759 0.3314 0.026 Uiso 1 1 calc R . . 
C3N C 0.0402(8) 0.5189(6) 0.3508(4) 0.018(3) Uani 1 1 d DU . . 
H3N H 0.0118 0.5148 0.3211 0.022 Uiso 1 1 calc R . . 
C4N C -0.0303(8) 0.5471(6) 0.3888(4) 0.023(3) Uani 1 1 d DU . . 
H4N H -0.1082 0.5599 0.3861 0.028 Uiso 1 1 calc R . . 
C5N C 0.0112(7) 0.5569(5) 0.4305(4) 0.027(2) Uani 1 1 d DU . . 
H5N H -0.0372 0.5785 0.4553 0.032 Uiso 1 1 calc R . . 
C6N C 0.1249(6) 0.5350(5) 0.4363(3) 0.020(2) Uani 1 1 d DU . . 
As1O As 0.12054(16) -0.07450(8) -0.02630(7) 0.0186(4) Uani 1 1 d DU . . 
Cl1O Cl 0.1368(4) 0.02819(16) -0.04006(15) 0.0252(9) Uani 1 1 d DU . . 
S1O S 0.2955(3) -0.11779(19) -0.04978(15) 0.0221(9) Uani 1 1 d DU . . 
S2O S 0.1386(3) -0.10205(18) 0.05750(13) 0.0169(9) Uani 1 1 d DU . . 
C1O C 0.3555(6) -0.1254(6) 0.0076(3) 0.015(2) Uani 1 1 d DU . . 
C2O C 0.4710(7) -0.1399(6) 0.0069(3) 0.020(2) Uani 1 1 d DU . . 
H2O H 0.5188 -0.1427 -0.0249 0.024 Uiso 1 1 calc R . . 
C3O C 0.5160(8) -0.1504(6) 0.0532(4) 0.026(3) Uani 1 1 d DU . . 
H3O H 0.5951 -0.1592 0.0528 0.032 Uiso 1 1 calc R . . 
C4O C 0.4476(8) -0.1483(5) 0.1001(4) 0.023(2) Uani 1 1 d DU . . 
H4O H 0.4796 -0.1581 0.1316 0.028 Uiso 1 1 calc R . . 
C5O C 0.3336(8) -0.1320(6) 0.1007(3) 0.021(2) Uani 1 1 d DU . . 
H5O H 0.2867 -0.1286 0.1326 0.025 Uiso 1 1 calc R . . 
C6O C 0.2863(6) -0.1203(6) 0.0547(3) 0.014(2) Uani 1 1 d DU . . 
As1P As 0.19610(15) -0.03042(7) 0.28498(6) 0.0201(4) Uani 1 1 d DU . . 
Cl1P Cl 0.1544(4) -0.10953(17) 0.35137(14) 0.0272(10) Uani 1 1 d DU . . 
S1P S 0.1579(3) -0.06230(17) 0.21769(13) 0.0206(9) Uani 1 1 d DU . . 
S2P S 0.0396(3) 0.03976(17) 0.28817(14) 0.0248(9) Uani 1 1 d DU . . 
C1P C 0.0191(7) -0.0228(5) 0.2132(4) 0.018(2) Uani 1 1 d DU . . 
C2P C -0.0404(8) -0.0327(6) 0.1769(4) 0.020(2) Uani 1 1 d DU . . 
H2P H -0.0055 -0.0610 0.1545 0.024 Uiso 1 1 calc R . . 
C3P C -0.1500(8) -0.0015(6) 0.1732(5) 0.026(3) Uani 1 1 d DU . . 
H3P H -0.1904 -0.0095 0.1490 0.031 Uiso 1 1 calc R . . 
C4P C -0.2017(8) 0.0415(5) 0.2046(4) 0.024(2) Uani 1 1 d DU . . 
H4P H -0.2761 0.0637 0.2009 0.029 Uiso 1 1 calc R . . 
C5P C -0.1450(7) 0.0519(5) 0.2409(4) 0.025(2) Uani 1 1 d DU . . 
H5P H -0.1808 0.0802 0.2631 0.030 Uiso 1 1 calc R . . 
C6P C -0.0351(7) 0.0206(5) 0.2448(4) 0.024(3) Uani 1 1 d DU . . 
As1Q As 0.10681(15) 0.78043(8) 0.26317(6) 0.0166(4) Uani 1 1 d DU . . 
Cl1Q Cl 0.1006(4) 0.67604(15) 0.29198(14) 0.0202(9) Uani 1 1 d DU . . 
S1Q S -0.0731(3) 0.82212(17) 0.27841(14) 0.0208(9) Uani 1 1 d DU . . 
S2Q S 0.0993(3) 0.78919(18) 0.17920(13) 0.0164(9) Uani 1 1 d DU . . 
C1Q C -0.1217(6) 0.8212(5) 0.2204(3) 0.010(2) Uani 1 1 d DU . . 
C2Q C -0.2365(7) 0.8349(6) 0.2173(4) 0.017(2) Uani 1 1 d DU . . 
H2Q H -0.2884 0.8424 0.2471 0.020 Uiso 1 1 calc R . . 
C3Q C -0.2740(8) 0.8374(6) 0.1713(4) 0.021(3) Uani 1 1 d DU . . 
H3Q H -0.3523 0.8469 0.1694 0.025 Uiso 1 1 calc R . . 
C4Q C -0.1994(8) 0.8263(5) 0.1273(4) 0.017(2) Uani 1 1 d DU . . 
H4Q H -0.2270 0.8281 0.0957 0.020 Uiso 1 1 calc R . . 
C5Q C -0.0862(8) 0.8127(6) 0.1297(3) 0.017(2) Uani 1 1 d DU . . 
H5Q H -0.0351 0.8051 0.0997 0.021 Uiso 1 1 calc R . . 
C6Q C -0.0465(6) 0.8099(6) 0.1763(3) 0.013(2) Uani 1 1 d DU . . 
 
 
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
 
loop_ 
 _geom_bond_atom_site_label_1 
 _geom_bond_atom_site_label_2 
 _geom_bond_distance 
 _geom_bond_site_symmetry_2 
 _geom_bond_publ_flag 
As1A S2A 2.194(4) . ? 
As1A S1A 2.205(4) . ? 
As1A Cl1A 2.281(3) . ? 
S1A C1A 1.754(7) . ? 
S2A C6A 1.778(7) . ? 
C1A C6A 1.387(7) . ? 
C1A C2A 1.396(8) . ? 
C2A C3A 1.376(8) . ? 
C2A H2A 0.9500 . ? 
C3A C4A 1.376(8) . ? 
C3A H3A 0.9500 . ? 
C4A C5A 1.376(8) . ? 
C4A H4A 0.9500 . ? 
C5A C6A 1.395(8) . ? 
C5A H5A 0.9500 . ? 
As1B S2B 2.209(4) . ? 
As1B S1B 2.213(4) . ? 
As1B Cl1B 2.285(3) . ? 
S1B C1B 1.767(6) . ? 
S2B C6B 1.768(6) . ? 
C1B C6B 1.388(7) . ? 
C1B C2B 1.394(7) . ? 
C2B C3B 1.376(8) . ? 
C2B H2B 0.9500 . ? 
C3B C4B 1.389(8) . ? 
C3B H3B 0.9500 . ? 
C4B C5B 1.381(8) . ? 
C4B H4B 0.9500 . ? 
C5B C6B 1.395(7) . ? 
C5B H5B 0.9500 . ? 
As1C S1C 2.213(4) . ? 
As1C S2C 2.221(4) . ? 
As1C Cl1C 2.289(3) . ? 
S1C C1C 1.750(7) . ? 
S2C C6C 1.761(7) . ? 
C1C C2C 1.396(8) . ? 
C1C C6C 1.398(7) . ? 
C2C C3C 1.373(8) . ? 
C2C H2C 0.9500 . ? 
C3C C4C 1.388(8) . ? 
C3C H3C 0.9500 . ? 
C4C C5C 1.376(8) . ? 
C4C H4C 0.9500 . ? 
C5C C6C 1.390(7) . ? 
C5C H5C 0.9500 . ? 
As1D S1D 2.188(4) . ? 
As1D S2D 2.202(4) . ? 
As1D Cl1D 2.294(3) . ? 
S1D C1D 1.760(7) . ? 
S2D C6D 1.768(7) . ? 
C1D C6D 1.387(7) . ? 
C1D C2D 1.391(8) . ? 
C2D C3D 1.385(8) . ? 
C2D H2D 0.9500 . ? 
C3D C4D 1.383(8) . ? 
C3D H3D 0.9500 . ? 
C4D C5D 1.367(8) . ? 
C4D H4D 0.9500 . ? 
C5D C6D 1.400(8) . ? 
C5D H5D 0.9500 . ? 
As1E S1E 2.204(4) . ? 
As1E S2E 2.206(4) . ? 
As1E Cl1E 2.302(3) . ? 
S1E C1E 1.758(6) . ? 
S2E C6E 1.767(7) . ? 
C1E C2E 1.390(7) . ? 
C1E C6E 1.394(7) . ? 
C2E C3E 1.380(8) . ? 
C2E H2E 0.9500 . ? 
C3E C4E 1.390(7) . ? 
C3E H3E 0.9500 . ? 
C4E C5E 1.373(8) . ? 
C4E H4E 0.9500 . ? 
C5E C6E 1.394(7) . ? 
C5E H5E 0.9500 . ? 
As1F S2F 2.218(4) . ? 
As1F S1F 2.228(4) . ? 
As1F Cl1F 2.290(3) . ? 
S1F C1F 1.759(6) . ? 
S2F C6F 1.770(6) . ? 
C1F C2F 1.388(7) . ? 
C1F C6F 1.393(7) . ? 
C2F C3F 1.386(8) . ? 
C2F H2F 0.9500 . ? 
C3F C4F 1.395(7) . ? 
C3F H3F 0.9500 . ? 
C4F C5F 1.364(7) . ? 
C4F H4F 0.9500 . ? 
C5F C6F 1.391(7) . ? 
C5F H5F 0.9500 . ? 
As1G S1G 2.212(4) . ? 
As1G S2G 2.221(4) . ? 
As1G Cl1G 2.286(3) . ? 
S1G C1G 1.758(6) . ? 
S2G C6G 1.771(6) . ? 
C1G C2G 1.392(7) . ? 
C1G C6G 1.404(7) . ? 
C2G C3G 1.376(8) . ? 
C2G H2G 0.9500 . ? 
C3G C4G 1.386(7) . ? 
C3G H3G 0.9500 . ? 
C4G C5G 1.370(8) . ? 
C4G H4G 0.9500 . ? 
C5G C6G 1.398(7) . ? 
C5G H5G 0.9500 . ? 
As1H S1H 2.209(4) . ? 
As1H S2H 2.218(4) . ? 
As1H Cl1H 2.283(3) . ? 
S1H C1H 1.750(6) . ? 
S2H C6H 1.779(6) . ? 
C1H C2H 1.392(7) . ? 
C1H C6H 1.397(7) . ? 
C2H C3H 1.375(7) . ? 
C2H H2H 0.9500 . ? 
C3H C4H 1.380(7) . ? 
C3H H3H 0.9500 . ? 
C4H C5H 1.384(8) . ? 
C4H H4H 0.9500 . ? 
C5H C6H 1.398(7) . ? 
C5H H5H 0.9500 . ? 
As1I S1I 2.209(4) . ? 
As1I S2I 2.214(4) . ? 
As1I Cl1I 2.296(4) . ? 
S1I C1I 1.760(7) . ? 
S2I C6I 1.779(6) . ? 
C1I C2I 1.387(8) . ? 
C1I C6I 1.405(7) . ? 
C2I C3I 1.377(8) . ? 
C2I H2I 0.9500 . ? 
C3I C4I 1.390(7) . ? 
C3I H3I 0.9500 . ? 
C4I C5I 1.391(8) . ? 
C4I H4I 0.9500 . ? 
C5I C6I 1.392(8) . ? 
C5I H5I 0.9500 . ? 
As1J S1J 2.204(4) . ? 
As1J S2J 2.212(3) . ? 
As1J Cl1J 2.279(3) . ? 
S1J C1J 1.755(6) . ? 
S2J C6J 1.776(6) . ? 
C1J C6J 1.391(7) . ? 
C1J C2J 1.399(7) . ? 
C2J C3J 1.377(7) . ? 
C2J H2J 0.9500 . ? 
C3J C4J 1.375(7) . ? 
C3J H3J 0.9500 . ? 
C4J C5J 1.384(7) . ? 
C4J H4J 0.9500 . ? 
C5J C6J 1.391(7) . ? 
C5J H5J 0.9500 . ? 
As1K S1K 2.206(4) . ? 
As1K S2K 2.222(4) . ? 
As1K Cl1K 2.288(3) . ? 
S1K C1K 1.751(6) . ? 
S2K C6K 1.772(6) . ? 
C1K C2K 1.382(7) . ? 
C1K C6K 1.404(7) . ? 
C2K C3K 1.379(8) . ? 
C2K H2K 0.9500 . ? 
C3K C4K 1.390(7) . ? 
C3K H3K 0.9500 . ? 
C4K C5K 1.378(8) . ? 
C4K H4K 0.9500 . ? 
C5K C6K 1.395(7) . ? 
C5K H5K 0.9500 . ? 
As1L S1L 2.205(4) . ? 
As1L S2L 2.205(4) . ? 
As1L Cl1L 2.309(3) . ? 
S1L C1L 1.746(7) . ? 
S2L C6L 1.771(6) . ? 
C1L C2L 1.391(8) . ? 
C1L C6L 1.391(7) . ? 
C2L C3L 1.379(8) . ? 
C2L H2L 0.9500 . ? 
C3L C4L 1.387(7) . ? 
C3L H3L 0.9500 . ? 
C4L C5L 1.373(8) . ? 
C4L H4L 0.9500 . ? 
C5L C6L 1.401(8) . ? 
C5L H5L 0.9500 . ? 
As1M S2M 2.203(3) . ? 
As1M S1M 2.206(4) . ? 
As1M Cl1M 2.306(3) . ? 
S1M C1M 1.750(6) . ? 
S2M C6M 1.771(7) . ? 
C1M C6M 1.394(7) . ? 
C1M C2M 1.396(8) . ? 
C2M C3M 1.378(8) . ? 
C2M H2M 0.9500 . ? 
C3M C4M 1.385(7) . ? 
C3M H3M 0.9500 . ? 
C4M C5M 1.379(8) . ? 
C4M H4M 0.9500 . ? 
C5M C6M 1.393(7) . ? 
C5M H5M 0.9500 . ? 
As1N S2N 2.201(4) . ? 
As1N S1N 2.214(4) . ? 
As1N Cl1N 2.276(3) . ? 
S1N C1N 1.756(6) . ? 
S2N C6N 1.770(6) . ? 
C1N C2N 1.387(7) . ? 
C1N C6N 1.397(7) . ? 
C2N C3N 1.376(8) . ? 
C2N H2N 0.9500 . ? 
C3N C4N 1.385(7) . ? 
C3N H3N 0.9500 . ? 
C4N C5N 1.381(8) . ? 
C4N H4N 0.9500 . ? 
C5N C6N 1.400(7) . ? 
C5N H5N 0.9500 . ? 
As1O S1O 2.204(4) . ? 
As1O S2O 2.211(4) . ? 
As1O Cl1O 2.292(4) . ? 
S1O C1O 1.768(6) . ? 
S2O C6O 1.768(6) . ? 
C1O C2O 1.388(7) . ? 
C1O C6O 1.402(7) . ? 
C2O C3O 1.390(8) . ? 
C2O H2O 0.9500 . ? 
C3O C4O 1.384(8) . ? 
C3O H3O 0.9500 . ? 
C4O C5O 1.371(8) . ? 
C4O H4O 0.9500 . ? 
C5O C6O 1.392(7) . ? 
C5O H5O 0.9500 . ? 
As1P S2P 2.198(4) . ? 
As1P S1P 2.230(4) . ? 
As1P Cl1P 2.278(3) . ? 
S1P C1P 1.752(7) . ? 
S2P C6P 1.774(7) . ? 
C1P C2P 1.393(7) . ? 
C1P C6P 1.407(7) . ? 
C2P C3P 1.382(8) . ? 
C2P H2P 0.9500 . ? 
C3P C4P 1.392(8) . ? 
C3P H3P 0.9500 . ? 
C4P C5P 1.374(8) . ? 
C4P H4P 0.9500 . ? 
C5P C6P 1.389(8) . ? 
C5P H5P 0.9500 . ? 
As1Q S1Q 2.211(4) . ? 
As1Q S2Q 2.215(4) . ? 
As1Q Cl1Q 2.300(3) . ? 
S1Q C1Q 1.757(6) . ? 
S2Q C6Q 1.765(6) . ? 
C1Q C2Q 1.394(7) . ? 
C1Q C6Q 1.398(7) . ? 
C2Q C3Q 1.368(7) . ? 
C2Q H2Q 0.9500 . ? 
C3Q C4Q 1.392(7) . ? 
C3Q H3Q 0.9500 . ? 
C4Q C5Q 1.371(8) . ? 
C4Q H4Q 0.9500 . ? 
C5Q C6Q 1.396(7) . ? 
C5Q H5Q 0.9500 . ? 
 
loop_ 
 _geom_angle_atom_site_label_1 
 _geom_angle_atom_site_label_2 
 _geom_angle_atom_site_label_3 
 _geom_angle 
 _geom_angle_site_symmetry_1 
 _geom_angle_site_symmetry_3 
 _geom_angle_publ_flag 
S2A As1A S1A 93.51(15) . . ? 
S2A As1A Cl1A 99.86(15) . . ? 
S1A As1A Cl1A 100.19(16) . . ? 
C1A S1A As1A 101.7(3) . . ? 
C6A S2A As1A 101.2(3) . . ? 
C6A C1A C2A 120.4(6) . . ? 
C6A C1A S1A 120.7(6) . . ? 
C2A C1A S1A 118.9(6) . . ? 
C3A C2A C1A 118.8(8) . . ? 
C3A C2A H2A 120.6 . . ? 
C1A C2A H2A 120.6 . . ? 
C4A C3A C2A 120.3(8) . . ? 
C4A C3A H3A 119.8 . . ? 
C2A C3A H3A 119.8 . . ? 
C3A C4A C5A 121.9(8) . . ? 
C3A C4A H4A 119.0 . . ? 
C5A C4A H4A 119.0 . . ? 
C4A C5A C6A 118.0(8) . . ? 
C4A C5A H5A 121.0 . . ? 
C6A C5A H5A 121.0 . . ? 
C1A C6A C5A 120.4(6) . . ? 
C1A C6A S2A 121.2(6) . . ? 
C5A C6A S2A 118.2(6) . . ? 
S2B As1B S1B 92.99(15) . . ? 
S2B As1B Cl1B 100.07(16) . . ? 
S1B As1B Cl1B 100.62(15) . . ? 
C1B S1B As1B 101.6(3) . . ? 
C6B S2B As1B 101.7(3) . . ? 
C6B C1B C2B 119.8(6) . . ? 
C6B C1B S1B 121.2(5) . . ? 
C2B C1B S1B 118.9(6) . . ? 
C3B C2B C1B 121.1(7) . . ? 
C3B C2B H2B 119.5 . . ? 
C1B C2B H2B 119.4 . . ? 
C2B C3B C4B 118.8(8) . . ? 
C2B C3B H3B 120.6 . . ? 
C4B C3B H3B 120.6 . . ? 
C5B C4B C3B 120.9(8) . . ? 
C5B C4B H4B 119.5 . . ? 
C3B C4B H4B 119.5 . . ? 
C4B C5B C6B 120.1(7) . . ? 
C4B C5B H5B 120.0 . . ? 
C6B C5B H5B 120.0 . . ? 
C1B C6B C5B 119.2(6) . . ? 
C1B C6B S2B 120.6(5) . . ? 
C5B C6B S2B 120.1(6) . . ? 
S1C As1C S2C 93.01(14) . . ? 
S1C As1C Cl1C 100.93(16) . . ? 
S2C As1C Cl1C 100.38(15) . . ? 
C1C S1C As1C 102.2(3) . . ? 
C6C S2C As1C 101.8(3) . . ? 
C2C C1C C6C 119.0(7) . . ? 
C2C C1C S1C 119.6(6) . . ? 
C6C C1C S1C 121.4(6) . . ? 
C3C C2C C1C 120.3(8) . . ? 
C3C C2C H2C 119.8 . . ? 
C1C C2C H2C 119.8 . . ? 
C2C C3C C4C 120.3(8) . . ? 
C2C C3C H3C 119.9 . . ? 
C4C C3C H3C 119.9 . . ? 
C5C C4C C3C 120.3(8) . . ? 
C5C C4C H4C 119.9 . . ? 
C3C C4C H4C 119.9 . . ? 
C4C C5C C6C 119.9(8) . . ? 
C4C C5C H5C 120.0 . . ? 
C6C C5C H5C 120.0 . . ? 
C5C C6C C1C 120.0(7) . . ? 
C5C C6C S2C 118.9(6) . . ? 
C1C C6C S2C 121.0(6) . . ? 
S1D As1D S2D 92.99(15) . . ? 
S1D As1D Cl1D 100.25(16) . . ? 
S2D As1D Cl1D 100.91(15) . . ? 
C1D S1D As1D 101.3(3) . . ? 
C6D S2D As1D 101.4(3) . . ? 
C6D C1D C2D 117.8(7) . . ? 
C6D C1D S1D 121.2(6) . . ? 
C2D C1D S1D 120.6(6) . . ? 
C3D C2D C1D 120.4(7) . . ? 
C3D C2D H2D 119.8 . . ? 
C1D C2D H2D 119.8 . . ? 
C4D C3D C2D 120.8(8) . . ? 
C4D C3D H3D 119.6 . . ? 
C2D C3D H3D 119.6 . . ? 
C5D C4D C3D 119.8(8) . . ? 
C5D C4D H4D 120.1 . . ? 
C3D C4D H4D 120.1 . . ? 
C4D C5D C6D 119.2(8) . . ? 
C4D C5D H5D 120.4 . . ? 
C6D C5D H5D 120.4 . . ? 
C1D C6D C5D 121.7(7) . . ? 
C1D C6D S2D 120.0(6) . . ? 
C5D C6D S2D 118.3(6) . . ? 
S1E As1E S2E 92.94(15) . . ? 
S1E As1E Cl1E 101.15(16) . . ? 
S2E As1E Cl1E 99.43(15) . . ? 
C1E S1E As1E 101.2(3) . . ? 
C6E S2E As1E 100.7(3) . . ? 
C2E C1E C6E 120.0(6) . . ? 
C2E C1E S1E 120.2(6) . . ? 
C6E C1E S1E 119.5(6) . . ? 
C3E C2E C1E 120.3(8) . . ? 
C3E C2E H2E 119.8 . . ? 
C1E C2E H2E 119.8 . . ? 
C2E C3E C4E 119.3(8) . . ? 
C2E C3E H3E 120.4 . . ? 
C4E C3E H3E 120.4 . . ? 
C5E C4E C3E 121.0(8) . . ? 
C5E C4E H4E 119.5 . . ? 
C3E C4E H4E 119.5 . . ? 
C4E C5E C6E 119.9(7) . . ? 
C4E C5E H5E 120.0 . . ? 
C6E C5E H5E 120.0 . . ? 
C1E C6E C5E 119.2(6) . . ? 
C1E C6E S2E 121.6(6) . . ? 
C5E C6E S2E 118.6(6) . . ? 
S2F As1F S1F 92.91(15) . . ? 
S2F As1F Cl1F 100.30(16) . . ? 
S1F As1F Cl1F 100.27(15) . . ? 
C1F S1F As1F 101.5(3) . . ? 
C6F S2F As1F 101.2(3) . . ? 
C2F C1F C6F 119.5(6) . . ? 
C2F C1F S1F 119.3(6) . . ? 
C6F C1F S1F 121.2(5) . . ? 
C3F C2F C1F 120.4(7) . . ? 
C3F C2F H2F 119.8 . . ? 
C1F C2F H2F 119.8 . . ? 
C2F C3F C4F 119.4(8) . . ? 
C2F C3F H3F 120.3 . . ? 
C4F C3F H3F 120.3 . . ? 
C5F C4F C3F 120.3(8) . . ? 
C5F C4F H4F 119.8 . . ? 
C3F C4F H4F 119.8 . . ? 
C4F C5F C6F 120.6(7) . . ? 
C4F C5F H5F 119.7 . . ? 
C6F C5F H5F 119.7 . . ? 
C5F C6F C1F 119.6(6) . . ? 
C5F C6F S2F 119.1(6) . . ? 
C1F C6F S2F 121.2(5) . . ? 
S1G As1G S2G 93.12(15) . . ? 
S1G As1G Cl1G 99.54(16) . . ? 
S2G As1G Cl1G 99.91(15) . . ? 
C1G S1G As1G 101.6(3) . . ? 
C6G S2G As1G 101.1(3) . . ? 
C2G C1G C6G 118.4(6) . . ? 
C2G C1G S1G 120.7(6) . . ? 
C6G C1G S1G 120.9(5) . . ? 
C3G C2G C1G 120.9(7) . . ? 
C3G C2G H2G 119.5 . . ? 
C1G C2G H2G 119.5 . . ? 
C2G C3G C4G 119.8(8) . . ? 
C2G C3G H3G 120.1 . . ? 
C4G C3G H3G 120.1 . . ? 
C5G C4G C3G 121.0(8) . . ? 
C5G C4G H4G 119.5 . . ? 
C3G C4G H4G 119.5 . . ? 
C4G C5G C6G 119.3(7) . . ? 
C4G C5G H5G 120.4 . . ? 
C6G C5G H5G 120.4 . . ? 
C5G C6G C1G 120.4(6) . . ? 
C5G C6G S2G 118.5(6) . . ? 
C1G C6G S2G 121.0(5) . . ? 
S1H As1H S2H 93.41(15) . . ? 
S1H As1H Cl1H 101.35(15) . . ? 
S2H As1H Cl1H 100.01(14) . . ? 
C1H S1H As1H 101.7(3) . . ? 
C6H S2H As1H 101.0(3) . . ? 
C2H C1H C6H 119.7(6) . . ? 
C2H C1H S1H 118.7(6) . . ? 
C6H C1H S1H 121.5(5) . . ? 
C3H C2H C1H 119.9(7) . . ? 
C3H C2H H2H 120.1 . . ? 
C1H C2H H2H 120.1 . . ? 
C2H C3H C4H 120.2(8) . . ? 
C2H C3H H3H 119.9 . . ? 
C4H C3H H3H 119.9 . . ? 
C3H C4H C5H 121.0(8) . . ? 
C3H C4H H4H 119.5 . . ? 
C5H C4H H4H 119.5 . . ? 
C4H C5H C6H 119.0(7) . . ? 
C4H C5H H5H 120.5 . . ? 
C6H C5H H5H 120.5 . . ? 
C1H C6H C5H 119.9(6) . . ? 
C1H C6H S2H 120.7(5) . . ? 
C5H C6H S2H 119.4(6) . . ? 
S1I As1I S2I 93.15(16) . . ? 
S1I As1I Cl1I 99.95(16) . . ? 
S2I As1I Cl1I 99.93(16) . . ? 
C1I S1I As1I 102.0(3) . . ? 
C6I S2I As1I 100.9(3) . . ? 
C2I C1I C6I 119.7(7) . . ? 
C2I C1I S1I 119.6(6) . . ? 
C6I C1I S1I 120.7(6) . . ? 
C3I C2I C1I 120.2(8) . . ? 
C3I C2I H2I 119.9 . . ? 
C1I C2I H2I 119.9 . . ? 
C2I C3I C4I 120.6(8) . . ? 
C2I C3I H3I 119.7 . . ? 
C4I C3I H3I 119.7 . . ? 
C3I C4I C5I 119.8(8) . . ? 
C3I C4I H4I 120.1 . . ? 
C5I C4I H4I 120.1 . . ? 
C4I C5I C6I 119.8(8) . . ? 
C4I C5I H5I 120.1 . . ? 
C6I C5I H5I 120.1 . . ? 
C5I C6I C1I 119.8(7) . . ? 
C5I C6I S2I 119.6(6) . . ? 
C1I C6I S2I 120.6(6) . . ? 
S1J As1J S2J 93.52(14) . . ? 
S1J As1J Cl1J 100.25(16) . . ? 
S2J As1J Cl1J 99.68(15) . . ? 
C1J S1J As1J 101.5(3) . . ? 
C6J S2J As1J 101.1(3) . . ? 
C6J C1J C2J 119.8(6) . . ? 
C6J C1J S1J 121.6(5) . . ? 
C2J C1J S1J 118.4(6) . . ? 
C3J C2J C1J 119.4(7) . . ? 
C3J C2J H2J 120.3 . . ? 
C1J C2J H2J 120.3 . . ? 
C4J C3J C2J 120.3(8) . . ? 
C4J C3J H3J 119.9 . . ? 
C2J C3J H3J 119.8 . . ? 
C3J C4J C5J 121.1(8) . . ? 
C3J C4J H4J 119.4 . . ? 
C5J C4J H4J 119.5 . . ? 
C4J C5J C6J 119.0(7) . . ? 
C4J C5J H5J 120.5 . . ? 
C6J C5J H5J 120.5 . . ? 
C5J C6J C1J 120.2(6) . . ? 
C5J C6J S2J 119.2(6) . . ? 
C1J C6J S2J 120.6(5) . . ? 
S1K As1K S2K 93.22(15) . . ? 
S1K As1K Cl1K 100.77(15) . . ? 
S2K As1K Cl1K 99.53(15) . . ? 
C1K S1K As1K 102.1(3) . . ? 
C6K S2K As1K 101.2(3) . . ? 
C2K C1K C6K 120.0(6) . . ? 
C2K C1K S1K 118.9(6) . . ? 
C6K C1K S1K 121.0(5) . . ? 
C3K C2K C1K 120.8(8) . . ? 
C3K C2K H2K 119.6 . . ? 
C1K C2K H2K 119.6 . . ? 
C2K C3K C4K 119.7(8) . . ? 
C2K C3K H3K 120.1 . . ? 
C4K C3K H3K 120.2 . . ? 
C5K C4K C3K 119.8(8) . . ? 
C5K C4K H4K 120.1 . . ? 
C3K C4K H4K 120.1 . . ? 
C4K C5K C6K 121.0(8) . . ? 
C4K C5K H5K 119.5 . . ? 
C6K C5K H5K 119.5 . . ? 
C5K C6K C1K 118.5(6) . . ? 
C5K C6K S2K 120.5(6) . . ? 
C1K C6K S2K 121.0(5) . . ? 
S1L As1L S2L 92.97(15) . . ? 
S1L As1L Cl1L 99.11(15) . . ? 
S2L As1L Cl1L 101.10(16) . . ? 
C1L S1L As1L 100.6(3) . . ? 
C6L S2L As1L 100.3(3) . . ? 
C2L C1L C6L 119.0(7) . . ? 
C2L C1L S1L 119.3(6) . . ? 
C6L C1L S1L 121.3(6) . . ? 
C3L C2L C1L 120.2(8) . . ? 
C3L C2L H2L 119.9 . . ? 
C1L C2L H2L 119.9 . . ? 
C2L C3L C4L 120.5(8) . . ? 
C2L C3L H3L 119.7 . . ? 
C4L C3L H3L 119.7 . . ? 
C5L C4L C3L 120.3(8) . . ? 
C5L C4L H4L 119.9 . . ? 
C3L C4L H4L 119.9 . . ? 
C4L C5L C6L 119.3(7) . . ? 
C4L C5L H5L 120.4 . . ? 
C6L C5L H5L 120.4 . . ? 
C1L C6L C5L 120.6(6) . . ? 
C1L C6L S2L 120.5(6) . . ? 
C5L C6L S2L 118.8(6) . . ? 
S2M As1M S1M 93.29(14) . . ? 
S2M As1M Cl1M 99.77(15) . . ? 
S1M As1M Cl1M 101.49(15) . . ? 
C1M S1M As1M 101.1(3) . . ? 
C6M S2M As1M 100.7(3) . . ? 
C6M C1M C2M 119.7(6) . . ? 
C6M C1M S1M 120.4(6) . . ? 
C2M C1M S1M 119.8(6) . . ? 
C3M C2M C1M 121.0(7) . . ? 
C3M C2M H2M 119.5 . . ? 
C1M C2M H2M 119.5 . . ? 
C2M C3M C4M 118.9(8) . . ? 
C2M C3M H3M 120.5 . . ? 
C4M C3M H3M 120.5 . . ? 
C5M C4M C3M 121.0(8) . . ? 
C5M C4M H4M 119.5 . . ? 
C3M C4M H4M 119.5 . . ? 
C4M C5M C6M 120.3(8) . . ? 
C4M C5M H5M 119.8 . . ? 
C6M C5M H5M 119.8 . . ? 
C5M C6M C1M 119.1(7) . . ? 
C5M C6M S2M 119.3(6) . . ? 
C1M C6M S2M 121.3(5) . . ? 
S2N As1N S1N 93.08(15) . . ? 
S2N As1N Cl1N 100.37(16) . . ? 
S1N As1N Cl1N 101.07(15) . . ? 
C1N S1N As1N 102.8(3) . . ? 
C6N S2N As1N 101.4(3) . . ? 
C2N C1N C6N 120.0(6) . . ? 
C2N C1N S1N 120.4(6) . . ? 
C6N C1N S1N 119.6(5) . . ? 
C3N C2N C1N 120.9(8) . . ? 
C3N C2N H2N 119.6 . . ? 
C1N C2N H2N 119.6 . . ? 
C2N C3N C4N 119.3(8) . . ? 
C2N C3N H3N 120.3 . . ? 
C4N C3N H3N 120.3 . . ? 
C5N C4N C3N 120.9(8) . . ? 
C5N C4N H4N 119.6 . . ? 
C3N C4N H4N 119.6 . . ? 
C4N C5N C6N 119.9(7) . . ? 
C4N C5N H5N 120.1 . . ? 
C6N C5N H5N 120.1 . . ? 
C1N C6N C5N 119.0(6) . . ? 
C1N C6N S2N 121.8(6) . . ? 
C5N C6N S2N 118.9(6) . . ? 
S1O As1O S2O 93.14(15) . . ? 
S1O As1O Cl1O 100.04(17) . . ? 
S2O As1O Cl1O 99.19(16) . . ? 
C1O S1O As1O 100.9(3) . . ? 
C6O S2O As1O 100.6(3) . . ? 
C2O C1O C6O 119.7(6) . . ? 
C2O C1O S1O 120.2(6) . . ? 
C6O C1O S1O 120.0(5) . . ? 
C1O C2O C3O 119.1(7) . . ? 
C1O C2O H2O 120.4 . . ? 
C3O C2O H2O 120.4 . . ? 
C4O C3O C2O 121.2(8) . . ? 
C4O C3O H3O 119.4 . . ? 
C2O C3O H3O 119.4 . . ? 
C5O C4O C3O 119.7(8) . . ? 
C5O C4O H4O 120.1 . . ? 
C3O C4O H4O 120.1 . . ? 
C4O C5O C6O 120.3(7) . . ? 
C4O C5O H5O 119.9 . . ? 
C6O C5O H5O 119.9 . . ? 
C5O C6O C1O 119.9(6) . . ? 
C5O C6O S2O 118.8(6) . . ? 
C1O C6O S2O 121.2(5) . . ? 
S2P As1P S1P 93.31(15) . . ? 
S2P As1P Cl1P 101.89(16) . . ? 
S1P As1P Cl1P 100.57(15) . . ? 
C1P S1P As1P 101.4(3) . . ? 
C6P S2P As1P 102.1(3) . . ? 
C2P C1P C6P 117.9(7) . . ? 
C2P C1P S1P 120.3(6) . . ? 
C6P C1P S1P 121.8(6) . . ? 
C3P C2P C1P 120.4(8) . . ? 
C3P C2P H2P 119.8 . . ? 
C1P C2P H2P 119.8 . . ? 
C2P C3P C4P 120.7(8) . . ? 
C2P C3P H3P 119.6 . . ? 
C4P C3P H3P 119.6 . . ? 
C5P C4P C3P 120.0(8) . . ? 
C5P C4P H4P 120.0 . . ? 
C3P C4P H4P 120.0 . . ? 
C4P C5P C6P 119.4(8) . . ? 
C4P C5P H5P 120.3 . . ? 
C6P C5P H5P 120.3 . . ? 
C5P C6P C1P 121.5(7) . . ? 
C5P C6P S2P 118.3(6) . . ? 
C1P C6P S2P 120.1(6) . . ? 
S1Q As1Q S2Q 92.89(15) . . ? 
S1Q As1Q Cl1Q 99.99(16) . . ? 
S2Q As1Q Cl1Q 99.83(15) . . ? 
C1Q S1Q As1Q 101.7(3) . . ? 
C6Q S2Q As1Q 101.7(3) . . ? 
C2Q C1Q C6Q 119.4(6) . . ? 
C2Q C1Q S1Q 119.7(6) . . ? 
C6Q C1Q S1Q 120.8(5) . . ? 
C3Q C2Q C1Q 119.6(7) . . ? 
C3Q C2Q H2Q 120.2 . . ? 
C1Q C2Q H2Q 120.2 . . ? 
C2Q C3Q C4Q 121.2(8) . . ? 
C2Q C3Q H3Q 119.4 . . ? 
C4Q C3Q H3Q 119.4 . . ? 
C5Q C4Q C3Q 119.9(8) . . ? 
C5Q C4Q H4Q 120.0 . . ? 
C3Q C4Q H4Q 120.0 . . ? 
C4Q C5Q C6Q 119.6(7) . . ? 
C4Q C5Q H5Q 120.2 . . ? 
C6Q C5Q H5Q 120.2 . . ? 
C5Q C6Q C1Q 120.2(6) . . ? 
C5Q C6Q S2Q 118.9(6) . . ? 
C1Q C6Q S2Q 120.9(5) . . ? 
 
loop_ 
 _geom_torsion_atom_site_label_1 
 _geom_torsion_atom_site_label_2 
 _geom_torsion_atom_site_label_3 
 _geom_torsion_atom_site_label_4 
 _geom_torsion 
 _geom_torsion_site_symmetry_1 
 _geom_torsion_site_symmetry_2 
 _geom_torsion_site_symmetry_3 
 _geom_torsion_site_symmetry_4 
 _geom_torsion_publ_flag 
S2A As1A S1A C1A -11.7(5) . . . . ? 
Cl1A As1A S1A C1A 89.0(5) . . . . ? 
S1A As1A S2A C6A 9.9(5) . . . . ? 
Cl1A As1A S2A C6A -91.1(5) . . . . ? 
As1A S1A C1A C6A 11.7(12) . . . . ? 
As1A S1A C1A C2A -169.7(10) . . . . ? 
C6A C1A C2A C3A 2(2) . . . . ? 
S1A C1A C2A C3A -176.8(10) . . . . ? 
C1A C2A C3A C4A -2(2) . . . . ? 
C2A C3A C4A C5A -1(2) . . . . ? 
C3A C4A C5A C6A 5(2) . . . . ? 
C2A C1A C6A C5A 2(2) . . . . ? 
S1A C1A C6A C5A -179.3(10) . . . . ? 
C2A C1A C6A S2A 177.0(10) . . . . ? 
S1A C1A C6A S2A -4.4(17) . . . . ? 
C4A C5A C6A C1A -5(2) . . . . ? 
C4A C5A C6A S2A 179.5(10) . . . . ? 
As1A S2A C6A C1A -5.5(12) . . . . ? 
As1A S2A C6A C5A 169.5(10) . . . . ? 
S2B As1B S1B C1B -9.9(5) . . . . ? 
Cl1B As1B S1B C1B 91.0(5) . . . . ? 
S1B As1B S2B C6B 11.9(5) . . . . ? 
Cl1B As1B S2B C6B -89.4(5) . . . . ? 
As1B S1B C1B C6B 5.0(12) . . . . ? 
As1B S1B C1B C2B -173.8(10) . . . . ? 
C6B C1B C2B C3B 0(2) . . . . ? 
S1B C1B C2B C3B 179.2(11) . . . . ? 
C1B C2B C3B C4B 0(2) . . . . ? 
C2B C3B C4B C5B -1(2) . . . . ? 
C3B C4B C5B C6B 2(2) . . . . ? 
C2B C1B C6B C5B 1(2) . . . . ? 
S1B C1B C6B C5B -178.1(10) . . . . ? 
C2B C1B C6B S2B -175.9(10) . . . . ? 
S1B C1B C6B S2B 5.3(17) . . . . ? 
C4B C5B C6B C1B -2(2) . . . . ? 
C4B C5B C6B S2B 174.7(11) . . . . ? 
As1B S2B C6B C1B -12.4(12) . . . . ? 
As1B S2B C6B C5B 171.0(11) . . . . ? 
S2C As1C S1C C1C -6.8(5) . . . . ? 
Cl1C As1C S1C C1C 94.4(5) . . . . ? 
S1C As1C S2C C6C 6.4(5) . . . . ? 
Cl1C As1C S2C C6C -95.3(5) . . . . ? 
As1C S1C C1C C2C -173.0(10) . . . . ? 
As1C S1C C1C C6C 6.0(11) . . . . ? 
C6C C1C C2C C3C 3.4(19) . . . . ? 
S1C C1C C2C C3C -177.6(9) . . . . ? 
C1C C2C C3C C4C -1(2) . . . . ? 
C2C C3C C4C C5C 0(2) . . . . ? 
C3C C4C C5C C6C -1(2) . . . . ? 
C4C C5C C6C C1C 3(2) . . . . ? 
C4C C5C C6C S2C -179.4(11) . . . . ? 
C2C C1C C6C C5C -4.3(19) . . . . ? 
S1C C1C C6C C5C 176.7(10) . . . . ? 
C2C C1C C6C S2C 178.0(10) . . . . ? 
S1C C1C C6C S2C -1.0(16) . . . . ? 
As1C S2C C6C C5C 177.6(10) . . . . ? 
As1C S2C C6C C1C -4.6(11) . . . . ? 
S2D As1D S1D C1D -15.2(5) . . . . ? 
Cl1D As1D S1D C1D 86.4(5) . . . . ? 
S1D As1D S2D C6D 14.7(5) . . . . ? 
Cl1D As1D S2D C6D -86.4(5) . . . . ? 
As1D S1D C1D C6D 13.1(12) . . . . ? 
As1D S1D C1D C2D -175.0(10) . . . . ? 
C6D C1D C2D C3D -4(2) . . . . ? 
S1D C1D C2D C3D -175.9(10) . . . . ? 
C1D C2D C3D C4D -1(2) . . . . ? 
C2D C3D C4D C5D 4(2) . . . . ? 
C3D C4D C5D C6D -1(2) . . . . ? 
C2D C1D C6D C5D 6(2) . . . . ? 
S1D C1D C6D C5D 178.1(10) . . . . ? 
C2D C1D C6D S2D -173.7(10) . . . . ? 
S1D C1D C6D S2D -1.6(16) . . . . ? 
C4D C5D C6D C1D -3(2) . . . . ? 
C4D C5D C6D S2D 176.2(10) . . . . ? 
As1D S2D C6D C1D -10.8(12) . . . . ? 
As1D S2D C6D C5D 169.5(10) . . . . ? 
S2E As1E S1E C1E -17.6(5) . . . . ? 
Cl1E As1E S1E C1E 82.6(5) . . . . ? 
S1E As1E S2E C6E 13.8(5) . . . . ? 
Cl1E As1E S2E C6E -88.0(5) . . . . ? 
As1E S1E C1E C2E -166.9(11) . . . . ? 
As1E S1E C1E C6E 19.1(12) . . . . ? 
C6E C1E C2E C3E -2(2) . . . . ? 
S1E C1E C2E C3E -176.1(10) . . . . ? 
C1E C2E C3E C4E -1(2) . . . . ? 
C2E C3E C4E C5E 1(2) . . . . ? 
C3E C4E C5E C6E 3(2) . . . . ? 
C2E C1E C6E C5E 5(2) . . . . ? 
S1E C1E C6E C5E 179.4(10) . . . . ? 
C2E C1E C6E S2E 176.5(10) . . . . ? 
S1E C1E C6E S2E -9.5(17) . . . . ? 
C4E C5E C6E C1E -6(2) . . . . ? 
C4E C5E C6E S2E -177.0(10) . . . . ? 
As1E S2E C6E C1E -5.8(12) . . . . ? 
As1E S2E C6E C5E 165.4(10) . . . . ? 
S2F As1F S1F C1F 11.5(5) . . . . ? 
Cl1F As1F S1F C1F -89.5(5) . . . . ? 
S1F As1F S2F C6F -12.6(5) . . . . ? 
Cl1F As1F S2F C6F 88.4(5) . . . . ? 
As1F S1F C1F C2F 175.2(10) . . . . ? 
As1F S1F C1F C6F -7.5(12) . . . . ? 
C6F C1F C2F C3F 2(2) . . . . ? 
S1F C1F C2F C3F 179.6(10) . . . . ? 
C1F C2F C3F C4F 1(2) . . . . ? 
C2F C3F C4F C5F -3(2) . . . . ? 
C3F C4F C5F C6F 1(2) . . . . ? 
C4F C5F C6F C1F 2(2) . . . . ? 
C4F C5F C6F S2F -176.0(10) . . . . ? 
C2F C1F C6F C5F -4(2) . . . . ? 
S1F C1F C6F C5F 178.8(10) . . . . ? 
C2F C1F C6F S2F 174.2(10) . . . . ? 
S1F C1F C6F S2F -3.0(17) . . . . ? 
As1F S2F C6F C5F -170.0(10) . . . . ? 
As1F S2F C6F C1F 11.8(12) . . . . ? 
S2G As1G S1G C1G -13.6(5) . . . . ? 
Cl1G As1G S1G C1G 87.1(5) . . . . ? 
S1G As1G S2G C6G 12.6(5) . . . . ? 
Cl1G As1G S2G C6G -87.6(5) . . . . ? 
As1G S1G C1G C2G -169.6(11) . . . . ? 
As1G S1G C1G C6G 12.1(13) . . . . ? 
C6G C1G C2G C3G 5(2) . . . . ? 
S1G C1G C2G C3G -173.7(11) . . . . ? 
C1G C2G C3G C4G -1(2) . . . . ? 
C2G C3G C4G C5G -3(2) . . . . ? 
C3G C4G C5G C6G 3(2) . . . . ? 
C4G C5G C6G C1G 1(2) . . . . ? 
C4G C5G C6G S2G 176.8(10) . . . . ? 
C2G C1G C6G C5G -5(2) . . . . ? 
S1G C1G C6G C5G 173.8(10) . . . . ? 
C2G C1G C6G S2G 179.4(11) . . . . ? 
S1G C1G C6G S2G -2.3(17) . . . . ? 
As1G S2G C6G C5G 175.0(10) . . . . ? 
As1G S2G C6G C1G -8.9(12) . . . . ? 
S2H As1H S1H C1H 11.2(4) . . . . ? 
Cl1H As1H S1H C1H -89.7(4) . . . . ? 
S1H As1H S2H C6H -10.7(5) . . . . ? 
Cl1H As1H S2H C6H 91.5(5) . . . . ? 
As1H S1H C1H C2H 170.6(10) . . . . ? 
As1H S1H C1H C6H -9.6(11) . . . . ? 
C6H C1H C2H C3H -6(2) . . . . ? 
S1H C1H C2H C3H 174.3(10) . . . . ? 
C1H C2H C3H C4H 7(2) . . . . ? 
C2H C3H C4H C5H -5(2) . . . . ? 
C3H C4H C5H C6H 1(2) . . . . ? 
C2H C1H C6H C5H 1.5(19) . . . . ? 
S1H C1H C6H C5H -178.3(10) . . . . ? 
C2H C1H C6H S2H -179.1(10) . . . . ? 
S1H C1H C6H S2H 1.1(16) . . . . ? 
C4H C5H C6H C1H 1(2) . . . . ? 
C4H C5H C6H S2H -178.6(10) . . . . ? 
As1H S2H C6H C1H 8.0(11) . . . . ? 
As1H S2H C6H C5H -172.6(10) . . . . ? 
S2I As1I S1I C1I -12.1(5) . . . . ? 
Cl1I As1I S1I C1I 88.5(5) . . . . ? 
S1I As1I S2I C6I 14.5(5) . . . . ? 
Cl1I As1I S2I C6I -86.2(5) . . . . ? 
As1I S1I C1I C2I -170.6(11) . . . . ? 
As1I S1I C1I C6I 6.1(12) . . . . ? 
C6I C1I C2I C3I -1(2) . . . . ? 
S1I C1I C2I C3I 176.1(10) . . . . ? 
C1I C2I C3I C4I 2(2) . . . . ? 
C2I C3I C4I C5I -3(2) . . . . ? 
C3I C4I C5I C6I 4(2) . . . . ? 
C4I C5I C6I C1I -2(2) . . . . ? 
C4I C5I C6I S2I 175.4(10) . . . . ? 
C2I C1I C6I C5I 1(2) . . . . ? 
S1I C1I C6I C5I -176.0(10) . . . . ? 
C2I C1I C6I S2I -176.8(10) . . . . ? 
S1I C1I C6I S2I 6.4(17) . . . . ? 
As1I S2I C6I C5I 167.3(10) . . . . ? 
As1I S2I C6I C1I -15.1(12) . . . . ? 
S2J As1J S1J C1J -10.9(5) . . . . ? 
Cl1J As1J S1J C1J 89.6(5) . . . . ? 
S1J As1J S2J C6J 10.9(5) . . . . ? 
Cl1J As1J S2J C6J -90.1(5) . . . . ? 
As1J S1J C1J C6J 8.7(12) . . . . ? 
As1J S1J C1J C2J -175.1(10) . . . . ? 
C6J C1J C2J C3J -4(2) . . . . ? 
S1J C1J C2J C3J 179.9(10) . . . . ? 
C1J C2J C3J C4J 6(2) . . . . ? 
C2J C3J C4J C5J -5(2) . . . . ? 
C3J C4J C5J C6J 3(2) . . . . ? 
C4J C5J C6J C1J -1.1(19) . . . . ? 
C4J C5J C6J S2J 176.6(10) . . . . ? 
C2J C1J C6J C5J 2(2) . . . . ? 
S1J C1J C6J C5J 177.7(10) . . . . ? 
C2J C1J C6J S2J -176.1(10) . . . . ? 
S1J C1J C6J S2J 0.0(17) . . . . ? 
As1J S2J C6J C5J 173.6(9) . . . . ? 
As1J S2J C6J C1J -8.7(12) . . . . ? 
S2K As1K S1K C1K -10.6(4) . . . . ? 
Cl1K As1K S1K C1K 89.8(4) . . . . ? 
S1K As1K S2K C6K 9.7(5) . . . . ? 
Cl1K As1K S2K C6K -91.8(5) . . . . ? 
As1K S1K C1K C2K -175.3(10) . . . . ? 
As1K S1K C1K C6K 9.6(11) . . . . ? 
C6K C1K C2K C3K -4(2) . . . . ? 
S1K C1K C2K C3K -179.2(10) . . . . ? 
C1K C2K C3K C4K 5(2) . . . . ? 
C2K C3K C4K C5K -4(2) . . . . ? 
C3K C4K C5K C6K 2(2) . . . . ? 
C4K C5K C6K C1K 0(2) . . . . ? 
C4K C5K C6K S2K 178.3(11) . . . . ? 
C2K C1K C6K C5K 1.6(19) . . . . ? 
S1K C1K C6K C5K 176.6(10) . . . . ? 
C2K C1K C6K S2K -177.1(10) . . . . ? 
S1K C1K C6K S2K -2.0(15) . . . . ? 
As1K S2K C6K C5K 174.7(10) . . . . ? 
As1K S2K C6K C1K -6.7(11) . . . . ? 
S2L As1L S1L C1L -18.0(5) . . . . ? 
Cl1L As1L S1L C1L 83.8(5) . . . . ? 
S1L As1L S2L C6L 17.3(5) . . . . ? 
Cl1L As1L S2L C6L -82.5(5) . . . . ? 
As1L S1L C1L C2L -172.8(11) . . . . ? 
As1L S1L C1L C6L 15.1(12) . . . . ? 
C6L C1L C2L C3L -3(2) . . . . ? 
S1L C1L C2L C3L -175.1(11) . . . . ? 
C1L C2L C3L C4L 0(2) . . . . ? 
C2L C3L C4L C5L 2(2) . . . . ? 
C3L C4L C5L C6L 0(2) . . . . ? 
C2L C1L C6L C5L 4(2) . . . . ? 
S1L C1L C6L C5L 176.6(10) . . . . ? 
C2L C1L C6L S2L -173.6(10) . . . . ? 
S1L C1L C6L S2L -1.4(17) . . . . ? 
C4L C5L C6L C1L -3(2) . . . . ? 
C4L C5L C6L S2L 175.1(10) . . . . ? 
As1L S2L C6L C1L -13.1(12) . . . . ? 
As1L S2L C6L C5L 168.9(10) . . . . ? 
S2M As1M S1M C1M -15.7(4) . . . . ? 
Cl1M As1M S1M C1M 84.9(4) . . . . ? 
S1M As1M S2M C6M 12.7(4) . . . . ? 
Cl1M As1M S2M C6M -89.6(4) . . . . ? 
As1M S1M C1M C6M 16.7(11) . . . . ? 
As1M S1M C1M C2M -167.7(10) . . . . ? 
C6M C1M C2M C3M -0.7(19) . . . . ? 
S1M C1M C2M C3M -176.3(9) . . . . ? 
C1M C2M C3M C4M -1.8(19) . . . . ? 
C2M C3M C4M C5M 2(2) . . . . ? 
C3M C4M C5M C6M 0(2) . . . . ? 
C4M C5M C6M C1M -2.8(19) . . . . ? 
C4M C5M C6M S2M -176.7(10) . . . . ? 
C2M C1M C6M C5M 2.9(18) . . . . ? 
S1M C1M C6M C5M 178.5(9) . . . . ? 
C2M C1M C6M S2M 176.7(9) . . . . ? 
S1M C1M C6M S2M -7.7(15) . . . . ? 
As1M S2M C6M C5M 167.8(9) . . . . ? 
As1M S2M C6M C1M -5.9(11) . . . . ? 
S2N As1N S1N C1N -6.8(5) . . . . ? 
Cl1N As1N S1N C1N 94.4(5) . . . . ? 
S1N As1N S2N C6N 9.4(4) . . . . ? 
Cl1N As1N S2N C6N -92.5(4) . . . . ? 
As1N S1N C1N C2N -176.8(10) . . . . ? 
As1N S1N C1N C6N 1.5(12) . . . . ? 
C6N C1N C2N C3N 1(2) . . . . ? 
S1N C1N C2N C3N 179.2(11) . . . . ? 
C1N C2N C3N C4N -3(2) . . . . ? 
C2N C3N C4N C5N 4(2) . . . . ? 
C3N C4N C5N C6N -4(2) . . . . ? 
C2N C1N C6N C5N 0(2) . . . . ? 
S1N C1N C6N C5N -178.7(10) . . . . ? 
C2N C1N C6N S2N -174.5(10) . . . . ? 
S1N C1N C6N S2N 7.1(16) . . . . ? 
C4N C5N C6N C1N 1.7(19) . . . . ? 
C4N C5N C6N S2N 176.1(10) . . . . ? 
As1N S2N C6N C1N -11.6(11) . . . . ? 
As1N S2N C6N C5N 174.3(10) . . . . ? 
S2O As1O S1O C1O -17.8(5) . . . . ? 
Cl1O As1O S1O C1O 82.1(5) . . . . ? 
S1O As1O S2O C6O 16.4(4) . . . . ? 
Cl1O As1O S2O C6O -84.3(4) . . . . ? 
As1O S1O C1O C2O -167.6(10) . . . . ? 
As1O S1O C1O C6O 16.0(12) . . . . ? 
C6O C1O C2O C3O 1(2) . . . . ? 
S1O C1O C2O C3O -175.1(10) . . . . ? 
C1O C2O C3O C4O 2(2) . . . . ? 
C2O C3O C4O C5O -4(2) . . . . ? 
C3O C4O C5O C6O 3(2) . . . . ? 
C4O C5O C6O C1O 0(2) . . . . ? 
C4O C5O C6O S2O 177.8(10) . . . . ? 
C2O C1O C6O C5O -2(2) . . . . ? 
S1O C1O C6O C5O 174.1(10) . . . . ? 
C2O C1O C6O S2O -179.9(10) . . . . ? 
S1O C1O C6O S2O -3.4(16) . . . . ? 
As1O S2O C6O C5O 171.3(10) . . . . ? 
As1O S2O C6O C1O -11.1(11) . . . . ? 
S2P As1P S1P C1P -8.8(5) . . . . ? 
Cl1P As1P S1P C1P 93.9(5) . . . . ? 
S1P As1P S2P C6P 10.2(5) . . . . ? 
Cl1P As1P S2P C6P -91.4(5) . . . . ? 
As1P S1P C1P C2P -176.4(10) . . . . ? 
As1P S1P C1P C6P 5.1(12) . . . . ? 
C6P C1P C2P C3P -1(2) . . . . ? 
S1P C1P C2P C3P -179.9(11) . . . . ? 
C1P C2P C3P C4P 2(2) . . . . ? 
C2P C3P C4P C5P -2(2) . . . . ? 
C3P C4P C5P C6P 2.0(19) . . . . ? 
C4P C5P C6P C1P -2(2) . . . . ? 
C4P C5P C6P S2P 174.8(9) . . . . ? 
C2P C1P C6P C5P 1(2) . . . . ? 
S1P C1P C6P C5P 179.8(11) . . . . ? 
C2P C1P C6P S2P -175.1(10) . . . . ? 
S1P C1P C6P S2P 3.4(17) . . . . ? 
As1P S2P C6P C5P 173.5(10) . . . . ? 
As1P S2P C6P C1P -10.0(12) . . . . ? 
S2Q As1Q S1Q C1Q 12.5(4) . . . . ? 
Cl1Q As1Q S1Q C1Q -88.0(4) . . . . ? 
S1Q As1Q S2Q C6Q -10.3(5) . . . . ? 
Cl1Q As1Q S2Q C6Q 90.4(5) . . . . ? 
As1Q S1Q C1Q C2Q 169.9(10) . . . . ? 
As1Q S1Q C1Q C6Q -13.2(11) . . . . ? 
C6Q C1Q C2Q C3Q 0(2) . . . . ? 
S1Q C1Q C2Q C3Q 176.6(10) . . . . ? 
C1Q C2Q C3Q C4Q 0(2) . . . . ? 
C2Q C3Q C4Q C5Q 0(2) . . . . ? 
C3Q C4Q C5Q C6Q 0(2) . . . . ? 
C4Q C5Q C6Q C1Q 0(2) . . . . ? 
C4Q C5Q C6Q S2Q 177.5(10) . . . . ? 
C2Q C1Q C6Q C5Q 0(2) . . . . ? 
S1Q C1Q C6Q C5Q -176.5(10) . . . . ? 
C2Q C1Q C6Q S2Q -177.3(10) . . . . ? 
S1Q C1Q C6Q S2Q 5.8(16) . . . . ? 
As1Q S2Q C6Q C5Q -172.6(10) . . . . ? 
As1Q S2Q C6Q C1Q 5.1(12) . . . . ? 
 
_diffrn_measured_fraction_theta_max    1.000 
_diffrn_reflns_theta_full              25.00 
_diffrn_measured_fraction_theta_full   1.000 
_refine_diff_density_max    0.493 
_refine_diff_density_min   -0.675 
_refine_diff_density_rms    0.105 
