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#\#CIF_1.0 ################################################################################ # # # This CIF is a part of the B-IncStrDB # # (Bilbao Incommensurate Structures Database) # # http://www.cryst.ehu.eus/bincstrdb/ # # # # Please note that the structure of the CIF file may differ from the one # # deposited, as it may have been modified to comply with the standard. The # # file has been validated against official dictionaries as well as local # # dictionaries including non-standard data names used by SHELXL (Sheldrick, # # G. M. (2008). Acta Cryst. A 64, 112-122) and JANA (Petricek, V., Dusek, M. # # and Palatinus, L. (2014), Z. Kristallogr. 229, 345-352). # # # # For comments and/or criticisms, please e-mail to administrador-bcs@ehu.es # # # ################################################################################ data_global _journal_date_recd_electronic 2012-11-15 _journal_date_from_coeditor 2013-06-28 _journal_date_accepted 2013-06-28 _journal_date_printers_first 2013-06-28 _journal_date_proofs_out 2013-07-12 _journal_date_proofs_in 2013-07-21 _journal_coeditor_code SN5121 _journal_paper_doi https://doi.org/10.1107/S205251921301782X _journal_paper_category FA _journal_techeditor_code B131782 _iucr_compatibility_tag ACTA95 _journal_coden_ASTM ASBSDK _journal_coden_Cambridge 622 _journal_name_full 'Acta Crystallographica, Section B' _journal_year 2013 _journal_volume 69 _journal_issue 05 _journal_page_first 496 _journal_page_last 508 _publ_contact_author_name 'Brock, Carolyn P.' _publ_contact_author_address ;Department of Chemistry University of Kentucky Lexington KY 40506-0055 USA ; _publ_contact_author_email cpbrock@uky.edu _publ_requested_journal 'Acta Crystallographica Section B' _publ_section_title ;C~6~H~4~S~2~AsCl: description and interpretation of an incommensurately modulated molecular crystal structure ; _publ_section_title_footnote ? loop_ _publ_author_name _publ_author_footnote _publ_author_address 'Bakus II, Ronald C.' '? # footnote' ;Department of Chemistry University of Kentucky Lexington KY 40506-0055 USA # address ; 'Atwood, David A.' '? # footnote' ;Department of Chemistry University of Kentucky Lexington KY 40506-0055 USA # address ; 'Parkin, Sean' '? # footnote' ;Department of Chemistry University of Kentucky Lexington KY 40506-0055 USA # address ; 'Brock, Carolyn P.' '? # footnote' ;Department of Chemistry University of Kentucky Lexington KY 40506-0055 USA # address ; 'Petricek, Vaclav' '? # footnote' ;Institute of Physics of the Academy of Sciences of the Czech Republic v.v.i. Na Slovance 2 Praha 8 18281 Czech Republic # address ; data_ApproxI _audit_creation_method 'SHELXL-97 and CPBrock' _chemical_name_systematic 2-chloro-benzo-1,3,2-dithiarsole _chemical_formula_moiety 'C6 H4 As Cl S2' _chemical_formula_sum 'C6 H4 As Cl S2' _chemical_formula_weight 250.58 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' _space_group_crystal_system triclinic _space_group_name_H-M_alt 'P -1' _space_group_IT_number 2 _space_group_name_Hall '-P 1' loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 'x, y, z' 2 '-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 34 _cell_measurement_temperature 90(2) _cell_measurement_reflns_used 25156 _cell_measurement_theta_min 1.00 _cell_measurement_theta_max 25.35 _exptl_crystal_type_of_structure cryst _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.18 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.10 _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 0.47 _exptl_absorpt_correction_T_max 0.64 _exptl_absorpt_process_details 'Scalepack (Otwinowski & Minor, 2006)' _diffrn_ambient_temperature 90(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Nonius KappaCCD diffractometer' _diffrn_measurement_method '\w scans at fixed \c = 55\%' _diffrn_detector_area_resol_mean 18 _diffrn_reflns_number 112671 _diffrn_reflns_av_R_equivalents 0.078 _diffrn_reflns_av_unetI/netI 0.080 _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 8774 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'COLLECT (Nonius, 1999)' _computing_cell_refinement 'DENZO-SMN (Nonius, 1999)' _computing_data_reduction 'DENZO-SMN (Nonius, 1999)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'Mercury (Macrae et al., 2008)' _computing_publication_material 'SHELX-97 and local procedures' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors 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/[\s^2^(Fo^2^)+(0.0200P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/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_number_reflns 24396 _refine_ls_number_parameters 859 _refine_ls_number_restraints 3978 _refine_ls_R_factor_all 0.1476 _refine_ls_R_factor_gt 0.0415 _refine_ls_wR_factor_ref 0.1070 _refine_ls_wR_factor_gt 0.0803 _refine_ls_goodness_of_fit_ref 1.062 _refine_ls_restrained_S_all 1.018 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 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_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_disorder_assembly _atom_site_disorder_group As1A As 0.12044(16) -0.07430(8) -0.02640(6) 0.0181(4) Uani 1 1 d D U ? ? Cl1A Cl 0.1360(4) 0.02877(16) -0.04024(14) 0.0249(10) Uani 1 1 d D U ? ? S1A S 0.2957(3) -0.11772(15) -0.04967(11) 0.01859(12) Uani 1 1 d D U ? ? S2A S 0.1379(3) -0.10220(14) 0.05749(11) 0.01728(12) Uani 1 1 d D U ? ? C1A C 0.3550(6) -0.1262(5) 0.0081(3) 0.0138(4) Uani 1 1 d D U ? ? C2A C 0.4709(6) -0.1397(4) 0.0074(3) 0.0192(4) Uani 1 1 d D U ? ? H2A H 0.5185 -0.1412 -0.0246 0.023 Uiso 1 1 calc R ? ? ? C3A C 0.5169(7) -0.1509(4) 0.0534(3) 0.0211(5) Uani 1 1 d D U ? ? H3A H 0.5960 -0.1606 0.0530 0.025 Uiso 1 1 calc R ? ? ? C4A C 0.4477(7) -0.1479(4) 0.0998(3) 0.0214(5) Uani 1 1 d D U ? ? H4A H 0.4795 -0.1563 0.1314 0.026 Uiso 1 1 calc R ? ? ? C5A C 0.3336(7) -0.1330(4) 0.1007(3) 0.0177(4) Uani 1 1 d D U ? ? H5A H 0.2870 -0.1293 0.1326 0.021 Uiso 1 1 calc R ? ? ? C6A C 0.2852(5) -0.1233(4) 0.0553(3) 0.0145(4) Uani 1 1 d D U ? ? As1B As 0.15585(16) 0.09109(8) 0.06683(6) 0.0272(4) Uani 1 1 d D U ? ? Cl1B Cl 0.1969(4) 0.18573(16) 0.02494(13) 0.0301(10) Uani 1 1 d D U ? ? S1B S 0.3142(2) 0.02879(11) 0.04549(9) 0.0298(2) Uani 1 1 d D U ? ? S2B S 0.1967(2) 0.08889(11) 0.14527(9) 0.0237(2) Uani 1 1 d D U ? ? C1B C 0.3907(6) 0.0263(4) 0.0958(3) 0.0195(6) Uani 1 1 d D U ? ? C2B C 0.5044(6) -0.0024(4) 0.0921(3) 0.0267(8) Uani 1 1 d D U ? ? H2B H 0.5399 -0.0191 0.0623 0.032 Uiso 1 1 calc R ? ? ? C3B C 0.5639(7) -0.0060(5) 0.1323(3) 0.0255(7) Uani 1 1 d D U ? ? H3B H 0.6410 -0.0254 0.1302 0.031 Uiso 1 1 calc R ? ? ? C4B C 0.5125(7) 0.0183(4) 0.1754(3) 0.0224(7) Uani 1 1 d D U ? ? H4B H 0.5541 0.0140 0.2034 0.027 Uiso 1 1 calc R ? ? ? C5B C 0.4019(6) 0.0488(3) 0.1789(3) 0.0208(7) Uani 1 1 d D U ? ? H5B H 0.3682 0.0672 0.2080 0.025 Uiso 1 1 calc R ? ? ? C6B C 0.3407(5) 0.0520(4) 0.1388(3) 0.0188(6) Uani 1 1 d D U ? ? As1C As -0.06833(15) 0.26074(7) 0.07793(5) 0.0182(4) Uani 1 1 d D U ? ? Cl1C Cl -0.0844(4) 0.16289(17) 0.12342(14) 0.0280(10) Uani 1 1 d D U ? ? S1C S -0.2463(3) 0.30906(14) 0.08797(10) 0.0298(2) Uani 1 1 d D U ? ? S2C S -0.0748(3) 0.25116(15) -0.00211(10) 0.0237(2) Uani 1 1 d D U ? ? C1C C -0.2940(6) 0.2972(5) 0.0327(3) 0.0195(6) Uani 1 1 d D U ? ? C2C C -0.4081(7) 0.3120(5) 0.0275(3) 0.0267(8) Uani 1 1 d D U ? ? H2C H -0.4608 0.3259 0.0549 0.032 Uiso 1 1 calc R ? ? ? C3C C -0.4456(8) 0.3067(5) -0.0169(3) 0.0255(7) Uani 1 1 d D U ? ? H3C H -0.5235 0.3179 -0.0199 0.031 Uiso 1 1 calc R ? ? ? C4C C -0.3711(8) 0.2853(5) -0.0571(3) 0.0224(7) Uani 1 1 d D U ? ? H4C H -0.3969 0.2824 -0.0880 0.027 Uiso 1 1 calc R ? ? ? C5C C -0.2583(7) 0.2681(5) -0.0514(3) 0.0208(7) Uani 1 1 d D U ? ? H5C H -0.2063 0.2524 -0.0783 0.025 Uiso 1 1 calc R ? ? ? C6C C -0.2198(6) 0.2734(5) -0.0068(3) 0.0188(6) Uani 1 1 d D U ? ? As1D As 0.22606(15) 0.26619(7) 0.11763(6) 0.0255(4) Uani 1 1 d D U ? ? Cl1D Cl 0.2592(4) 0.35056(17) 0.05423(12) 0.0265(10) Uani 1 1 d D U ? ? S1D S 0.3920(2) 0.20400(11) 0.11320(8) 0.02180(17) Uani 1 1 d D U ? ? S2D S 0.2526(3) 0.29725(13) 0.18748(9) 0.01949(15) Uani 1 1 d D U ? ? C1D C 0.4538(6) 0.2219(4) 0.1608(3) 0.0170(5) Uani 1 1 d D U ? ? C2D C 0.5669(6) 0.1961(4) 0.1658(3) 0.0233(6) Uani 1 1 d D U ? ? H2D H 0.6100 0.1706 0.1426 0.028 Uiso 1 1 calc R ? ? ? C3D C 0.6152(8) 0.2079(4) 0.2042(3) 0.0248(6) Uani 1 1 d D U ? ? H3D H 0.6924 0.1913 0.2070 0.030 Uiso 1 1 calc R ? ? ? C4D C 0.5519(8) 0.2440(5) 0.2392(4) 0.0236(6) Uani 1 1 d D U ? ? H4D H 0.5850 0.2501 0.2668 0.028 Uiso 1 1 calc R ? ? ? C5D C 0.4419(7) 0.2708(5) 0.2340(4) 0.0213(6) Uani 1 1 d D U ? ? H5D H 0.3994 0.2958 0.2578 0.026 Uiso 1 1 calc R ? ? ? C6D C 0.3926(6) 0.2614(4) 0.1942(3) 0.0155(5) Uani 1 1 d D U ? ? As1E As 0.02775(15) 0.44241(7) 0.09907(5) 0.0144(4) Uani 1 1 d D U ? ? Cl1E Cl -0.0206(4) 0.36046(16) 0.16149(12) 0.0229(9) Uani 1 1 d D U ? ? S1E S -0.1242(3) 0.51564(15) 0.10903(12) 0.02180(17) Uani 1 1 d D U ? ? S2E S -0.0231(3) 0.42084(14) 0.03040(10) 0.01949(15) Uani 1 1 d D U ? ? C1E C -0.2064(6) 0.5037(5) 0.0664(3) 0.0170(5) Uani 1 1 d D U ? ? C2E C -0.3165(7) 0.5375(5) 0.0660(4) 0.0233(6) Uani 1 1 d D U ? ? H2E H -0.3462 0.5648 0.0898 0.028 Uiso 1 1 calc R ? ? ? C3E C -0.3820(8) 0.5315(5) 0.0314(4) 0.0248(6) Uani 1 1 d D U ? ? H3E H -0.4564 0.5549 0.0309 0.030 Uiso 1 1 calc R ? ? ? C4E C -0.3398(8) 0.4915(4) -0.0025(4) 0.0236(6) Uani 1 1 d D U ? ? H4E H -0.3855 0.4875 -0.0263 0.028 Uiso 1 1 calc R ? ? ? C5E C -0.2316(7) 0.4571(4) -0.0024(3) 0.0213(6) Uani 1 1 d D U ? ? H5E H -0.2034 0.4294 -0.0260 0.026 Uiso 1 1 calc R ? ? ? C6E C -0.1637(6) 0.4628(4) 0.0324(3) 0.0155(5) Uani 1 1 d D U ? ? As1F As 0.30469(15) 0.45688(7) 0.14596(6) 0.0156(4) Uani 1 1 d D U ? ? Cl1F Cl 0.3101(4) 0.56129(15) 0.12220(13) 0.0166(9) Uani 1 1 d D U ? ? S1F S 0.4851(3) 0.41691(15) 0.12875(10) 0.01859(12) Uani 1 1 d D U ? ? S2F S 0.3128(3) 0.44239(14) 0.23056(11) 0.01728(12) Uani 1 1 d D U ? ? C1F C 0.5336(6) 0.4137(5) 0.1880(3) 0.0138(4) Uani 1 1 d D U ? ? C2F C 0.6484(7) 0.4014(5) 0.1911(3) 0.0192(4) Uani 1 1 d D U ? ? H2F H 0.7001 0.3979 0.1606 0.023 Uiso 1 1 calc R ? ? ? C3F C 0.6879(8) 0.3945(5) 0.2377(3) 0.0211(5) Uani 1 1 d D U ? ? H3F H 0.7663 0.3846 0.2396 0.025 Uiso 1 1 calc R ? ? ? C4F C 0.6126(7) 0.4020(5) 0.2821(3) 0.0214(5) Uani 1 1 d D U ? ? H4F H 0.6401 0.3969 0.3143 0.026 Uiso 1 1 calc R ? ? ? C5F C 0.4994(7) 0.4165(5) 0.2802(3) 0.0177(4) Uani 1 1 d D U ? ? H5F H 0.4487 0.4222 0.3106 0.021 Uiso 1 1 calc R ? ? ? C6F C 0.4592(5) 0.4228(5) 0.2330(3) 0.0145(4) Uani 1 1 d D U ? ? As1G As 0.06415(15) 0.60633(7) 0.19386(6) 0.0146(4) Uani 1 1 d D U ? ? Cl1G Cl 0.0393(4) 0.50447(15) 0.20547(13) 0.0181(10) Uani 1 1 d D U ? ? S1G S -0.1050(3) 0.65364(15) 0.22184(11) 0.01859(12) Uani 1 1 d D U ? ? S2G S 0.0379(3) 0.63851(16) 0.11122(11) 0.01728(12) Uani 1 1 d D U ? ? C1G C -0.1720(6) 0.6681(5) 0.1658(3) 0.0138(4) Uani 1 1 d D U ? ? C2G C -0.2886(6) 0.6865(5) 0.1700(3) 0.0192(4) Uani 1 1 d D U ? ? H2G H -0.3311 0.6888 0.2031 0.023 Uiso 1 1 calc R ? ? ? C3G C -0.3417(8) 0.7014(5) 0.1261(3) 0.0211(5) Uani 1 1 d D U ? ? H3G H -0.4209 0.7144 0.1287 0.025 Uiso 1 1 calc R ? ? ? C4G C -0.2784(8) 0.6971(5) 0.0780(3) 0.0214(5) Uani 1 1 d D U ? ? H4G H -0.3150 0.7081 0.0476 0.026 Uiso 1 1 calc R ? ? ? C5G C -0.1636(7) 0.6771(5) 0.0737(3) 0.0177(4) Uani 1 1 d D U ? ? H5G H -0.1221 0.6724 0.0408 0.021 Uiso 1 1 calc R ? ? ? C6G C -0.1087(6) 0.6639(5) 0.1176(3) 0.0145(4) Uani 1 1 d D U ? ? As1H As 0.34544(15) 0.62622(7) 0.22276(5) 0.0163(4) Uani 1 1 d D U ? ? Cl1H Cl 0.3720(4) 0.72783(15) 0.20682(13) 0.0180(9) Uani 1 1 d D U ? ? S1H S 0.5134(3) 0.57701(13) 0.19453(10) 0.01859(12) Uani 1 1 d D U ? ? S2H S 0.3752(3) 0.59615(14) 0.30409(10) 0.01728(12) Uani 1 1 d D U ? ? C1H C 0.5824(6) 0.5636(5) 0.2497(2) 0.0138(4) Uani 1 1 d D U ? ? C2H C 0.6986(6) 0.5424(5) 0.2461(3) 0.0192(4) Uani 1 1 d D U ? ? H2H H 0.7405 0.5378 0.2133 0.023 Uiso 1 1 calc R ? ? ? C3H C 0.7526(8) 0.5282(5) 0.2895(3) 0.0211(5) Uani 1 1 d D U ? ? H3H H 0.8314 0.5131 0.2869 0.025 Uiso 1 1 calc R ? ? ? C4H C 0.6921(8) 0.5358(5) 0.3372(3) 0.0214(5) Uani 1 1 d D U ? ? H4H H 0.7296 0.5269 0.3672 0.026 Uiso 1 1 calc R ? ? ? C5H C 0.5772(7) 0.5565(5) 0.3415(3) 0.0177(4) Uani 1 1 d D U ? ? H5H H 0.5359 0.5608 0.3744 0.021 Uiso 1 1 calc R ? ? ? C6H C 0.5218(5) 0.5709(5) 0.2977(3) 0.0145(4) Uani 1 1 d D U ? ? As1I As 0.10658(15) 0.78063(8) 0.26323(6) 0.0169(4) Uani 1 1 d D U ? ? Cl1I Cl 0.1002(4) 0.67640(15) 0.29218(13) 0.0196(9) Uani 1 1 d D U ? ? S1I S -0.0732(3) 0.82251(14) 0.27773(10) 0.01859(12) Uani 1 1 d D U ? ? S2I S 0.0997(3) 0.78897(15) 0.17882(11) 0.01728(12) Uani 1 1 d D U ? ? C1I C -0.1218(6) 0.8207(5) 0.2198(3) 0.0138(4) Uani 1 1 d D U ? ? C2I C -0.2366(7) 0.8343(6) 0.2169(3) 0.0192(4) Uani 1 1 d D U ? ? H2I H -0.2884 0.8413 0.2468 0.023 Uiso 1 1 calc R ? ? ? C3I C -0.2740(8) 0.8375(6) 0.1709(3) 0.0211(5) Uani 1 1 d D U ? ? H3I H -0.3523 0.8465 0.1690 0.025 Uiso 1 1 calc R ? ? ? C4I C -0.1993(7) 0.8277(5) 0.1267(3) 0.0214(5) Uani 1 1 d D U ? ? H4I H -0.2268 0.8318 0.0946 0.026 Uiso 1 1 calc R ? ? ? C5I C -0.0856(7) 0.8122(5) 0.1293(3) 0.0177(4) Uani 1 1 d D U ? ? H5I H -0.0346 0.8042 0.0994 0.021 Uiso 1 1 calc R ? ? ? C6I C -0.0459(6) 0.8084(5) 0.1761(3) 0.0145(4) Uani 1 1 d D U ? ? As1J As 0.38660(15) -0.20640(7) 0.30962(5) 0.0162(4) Uani 1 1 d D U ? ? Cl1J Cl 0.4337(4) -0.12745(16) 0.24435(12) 0.0239(9) Uani 1 1 d D U ? ? S1J S 0.5394(3) -0.27949(15) 0.30325(12) 0.02180(17) Uani 1 1 d D U ? ? S2J S 0.4339(3) -0.17916(14) 0.37705(9) 0.01949(15) Uani 1 1 d D U ? ? C1J C 0.6196(6) -0.2647(4) 0.3458(3) 0.0170(5) Uani 1 1 d D U ? ? C2J C 0.7283(7) -0.2978(5) 0.3482(4) 0.0233(6) Uani 1 1 d D U ? ? H2J H 0.7589 -0.3272 0.3263 0.028 Uiso 1 1 calc R ? ? ? C3J C 0.7924(8) -0.2884(4) 0.3818(4) 0.0248(6) Uani 1 1 d D U ? ? H3J H 0.8675 -0.3108 0.3826 0.030 Uiso 1 1 calc R ? ? ? C4J C 0.7485(7) -0.2464(4) 0.4147(4) 0.0236(6) Uani 1 1 d D U ? ? H4J H 0.7923 -0.2413 0.4389 0.028 Uiso 1 1 calc R ? ? ? C5J C 0.6405(7) -0.2119(4) 0.4121(3) 0.0213(6) Uani 1 1 d D U ? ? H5J H 0.6113 -0.1818 0.4336 0.026 Uiso 1 1 calc R ? ? ? C6J C 0.5739(6) -0.2211(4) 0.3780(3) 0.0155(5) Uani 1 1 d D U ? ? As1K As 0.19593(15) -0.03025(7) 0.28511(5) 0.0206(4) Uani 1 1 d D U ? ? Cl1K Cl 0.1541(4) -0.10972(17) 0.35144(12) 0.0265(10) Uani 1 1 d D U ? ? S1K S 0.0414(3) 0.04071(13) 0.28696(10) 0.02180(17) Uani 1 1 d D U ? ? S2K S 0.1578(3) -0.06264(14) 0.21800(9) 0.01949(15) Uani 1 1 d D U ? ? C1K C -0.0350(6) 0.0206(4) 0.2451(3) 0.0170(5) Uani 1 1 d D U ? ? C2K C -0.1446(6) 0.0521(4) 0.2406(3) 0.0233(6) Uani 1 1 d D U ? ? H2K H -0.1797 0.0814 0.2621 0.028 Uiso 1 1 calc R ? ? ? C3K C -0.2025(8) 0.0411(4) 0.2050(3) 0.0248(6) Uani 1 1 d D U ? ? H3K H -0.2772 0.0630 0.2016 0.030 Uiso 1 1 calc R ? ? ? C4K C -0.1510(7) -0.0022(5) 0.1739(4) 0.0236(6) Uani 1 1 d D U ? ? H4K H -0.1915 -0.0107 0.1500 0.028 Uiso 1 1 calc R ? ? ? C5K C -0.0411(7) -0.0331(5) 0.1776(4) 0.0213(6) Uani 1 1 d D U ? ? H5K H -0.0062 -0.0614 0.1552 0.026 Uiso 1 1 calc R ? ? ? C6K C 0.0187(6) -0.0231(4) 0.2134(3) 0.0155(5) Uani 1 1 d D U ? ? As1L As 0.48160(15) -0.02051(7) 0.32854(5) 0.0172(4) Uani 1 1 d D U ? ? Cl1L Cl 0.4912(4) 0.08174(16) 0.29245(14) 0.0252(10) Uani 1 1 d D U ? ? S1L S 0.6604(3) -0.06549(15) 0.31631(11) 0.0298(2) Uani 1 1 d D U ? ? S2L S 0.4876(3) -0.02071(16) 0.41164(11) 0.0237(2) Uani 1 1 d D U ? ? C1L C 0.7085(6) -0.0575(5) 0.3727(3) 0.0195(6) Uani 1 1 d D U ? ? C2L C 0.8226(7) -0.0732(6) 0.3766(3) 0.0267(8) Uani 1 1 d D U ? ? H2L H 0.8740 -0.0853 0.3481 0.032 Uiso 1 1 calc R ? ? ? C3L C 0.8614(8) -0.0713(6) 0.4211(3) 0.0255(7) Uani 1 1 d D U ? ? H3L H 0.9398 -0.0805 0.4229 0.031 Uiso 1 1 calc R ? ? ? C4L C 0.7865(8) -0.0557(5) 0.4639(3) 0.0224(7) Uani 1 1 d D U ? ? H4L H 0.8136 -0.0550 0.4950 0.027 Uiso 1 1 calc R ? ? ? C5L C 0.6723(7) -0.0415(5) 0.4609(3) 0.0208(7) Uani 1 1 d D U ? ? H5L H 0.6209 -0.0316 0.4902 0.025 Uiso 1 1 calc R ? ? ? C6L C 0.6331(6) -0.0415(5) 0.4151(3) 0.0188(6) Uani 1 1 d D U ? ? As1M As 0.24744(16) 0.14149(8) 0.35676(6) 0.0257(4) Uani 1 1 d D U ? ? Cl1M Cl 0.2145(4) 0.04153(15) 0.38307(13) 0.0196(9) Uani 1 1 d D U ? ? S1M S 0.0816(2) 0.19533(12) 0.38431(10) 0.0298(2) Uani 1 1 d D U ? ? S2M S 0.2140(2) 0.16234(12) 0.27644(9) 0.0237(2) Uani 1 1 d D U ? ? C1M C 0.0101(6) 0.2059(4) 0.3300(2) 0.0195(6) Uani 1 1 d D U ? ? C2M C -0.1060(6) 0.2286(5) 0.3352(3) 0.0267(8) Uani 1 1 d D U ? ? H2M H -0.1453 0.2360 0.3679 0.032 Uiso 1 1 calc R ? ? ? C3M C -0.1623(7) 0.2400(5) 0.2930(3) 0.0255(7) Uani 1 1 d D U ? ? H3M H -0.2411 0.2549 0.2963 0.031 Uiso 1 1 calc R ? ? ? C4M C -0.1044(7) 0.2299(5) 0.2457(3) 0.0224(7) Uani 1 1 d D U ? ? H4M H -0.1433 0.2400 0.2161 0.027 Uiso 1 1 calc R ? ? ? C5M C 0.0093(7) 0.2053(4) 0.2405(3) 0.0208(7) Uani 1 1 d D U ? ? H5M H 0.0473 0.1967 0.2080 0.025 Uiso 1 1 calc R ? ? ? C6M C 0.0679(5) 0.1931(5) 0.2832(3) 0.0188(6) Uani 1 1 d D U ? ? As1N As 0.52688(16) 0.16012(8) 0.39010(6) 0.0170(4) Uani 1 1 d D U ? ? Cl1N Cl 0.5473(4) 0.26210(15) 0.37908(13) 0.0198(10) Uani 1 1 d D U ? ? S1N S 0.6980(3) 0.11469(15) 0.36380(12) 0.01859(12) Uani 1 1 d D U ? ? S2N S 0.5505(3) 0.12801(16) 0.47312(11) 0.01728(12) Uani 1 1 d D U ? ? C1N C 0.7630(6) 0.1034(5) 0.4201(3) 0.0138(4) Uani 1 1 d D U ? ? C2N C 0.8788(6) 0.0859(4) 0.4178(3) 0.0192(4) Uani 1 1 d D U ? ? H2N H 0.9238 0.0832 0.3853 0.023 Uiso 1 1 calc R ? ? ? C3N C 0.9282(7) 0.0724(4) 0.4626(3) 0.0211(5) Uani 1 1 d D U ? ? H3N H 1.0075 0.0605 0.4609 0.025 Uiso 1 1 calc R ? ? ? C4N C 0.8635(7) 0.0761(4) 0.5103(3) 0.0214(5) Uani 1 1 d D U ? ? H4N H 0.8984 0.0667 0.5411 0.026 Uiso 1 1 calc R ? ? ? C5N C 0.7485(7) 0.0935(5) 0.5130(3) 0.0177(4) Uani 1 1 d D U ? ? H5N H 0.7041 0.0959 0.5456 0.021 Uiso 1 1 calc R ? ? ? C6N C 0.6972(5) 0.1075(5) 0.4680(3) 0.0145(4) Uani 1 1 d D U ? ? As1O As 0.28603(16) 0.30870(8) 0.44169(6) 0.0168(4) Uani 1 1 d D U ? ? Cl1O Cl 0.2780(4) 0.20458(16) 0.46041(14) 0.0237(10) Uani 1 1 d D U ? ? S1O S 0.1068(3) 0.34932(15) 0.46158(11) 0.01859(12) Uani 1 1 d D U ? ? S2O S 0.2743(3) 0.33009(13) 0.35737(11) 0.01728(12) Uani 1 1 d D U ? ? C1O C 0.0541(6) 0.3546(5) 0.4027(3) 0.0138(4) Uani 1 1 d D U ? ? C2O C -0.0611(6) 0.3673(5) 0.4009(3) 0.0192(4) Uani 1 1 d D U ? ? H2O H -0.1120 0.3694 0.4319 0.023 Uiso 1 1 calc R ? ? ? C3O C -0.1011(7) 0.3767(5) 0.3534(3) 0.0211(5) Uani 1 1 d D U ? ? H3O H -0.1796 0.3871 0.3518 0.025 Uiso 1 1 calc R ? ? ? C4O C -0.0281(7) 0.3711(4) 0.3083(3) 0.0214(5) Uani 1 1 d D U ? ? H4O H -0.0567 0.3767 0.2763 0.026 Uiso 1 1 calc R ? ? ? C5O C 0.0860(7) 0.3575(4) 0.3097(3) 0.0177(4) Uani 1 1 d D U ? ? H5O H 0.1363 0.3546 0.2786 0.021 Uiso 1 1 calc R ? ? ? C6O C 0.1269(5) 0.3479(4) 0.3569(3) 0.0145(4) Uani 1 1 d D U ? ? As1P As 0.56272(15) 0.32373(7) 0.48669(6) 0.0171(4) Uani 1 1 d D U ? ? Cl1P Cl 0.6091(4) 0.41066(16) 0.43140(12) 0.0299(10) Uani 1 1 d D U ? ? S1P S 0.7137(3) 0.25233(12) 0.47392(10) 0.02180(17) Uani 1 1 d D U ? ? S2P S 0.6100(3) 0.33733(13) 0.55959(10) 0.01949(15) Uani 1 1 d D U ? ? C1P C 0.7954(6) 0.2604(4) 0.5188(3) 0.0170(5) Uani 1 1 d D U ? ? C2P C 0.9066(6) 0.2275(5) 0.5170(3) 0.0233(6) Uani 1 1 d D U ? ? H2P H 0.9381 0.2037 0.4908 0.028 Uiso 1 1 calc R ? ? ? C3P C 0.9696(8) 0.2303(5) 0.5543(3) 0.0248(6) Uani 1 1 d D U ? ? H3P H 1.0449 0.2078 0.5539 0.030 Uiso 1 1 calc R ? ? ? C4P C 0.9252(7) 0.2650(4) 0.5918(3) 0.0236(6) Uani 1 1 d D U ? ? H4P H 0.9701 0.2658 0.6171 0.028 Uiso 1 1 calc R ? ? ? C5P C 0.8158(7) 0.2992(4) 0.5937(3) 0.0213(6) Uani 1 1 d D U ? ? H5P H 0.7865 0.3245 0.6189 0.026 Uiso 1 1 calc R ? ? ? C6P C 0.7508(6) 0.2949(4) 0.5573(3) 0.0155(5) Uani 1 1 d D U ? ? As1Q As 0.35065(15) 0.49843(7) 0.48112(6) 0.0245(4) Uani 1 1 d D U ? ? Cl1Q Cl 0.3265(4) 0.40710(17) 0.53698(13) 0.0284(11) Uani 1 1 d D U ? ? S1Q S 0.1751(2) 0.55200(13) 0.48894(10) 0.0298(2) Uani 1 1 d D U ? ? S2Q S 0.3381(3) 0.47622(13) 0.40648(10) 0.0237(2) Uani 1 1 d D U ? ? C1Q C 0.1243(6) 0.5350(4) 0.4368(3) 0.0195(6) Uani 1 1 d D U ? ? C2Q C 0.0105(7) 0.5571(4) 0.4309(3) 0.0267(8) Uani 1 1 d D U ? ? H2Q H -0.0384 0.5779 0.4559 0.032 Uiso 1 1 calc R ? ? ? C3Q C -0.0301(8) 0.5483(5) 0.3884(3) 0.0255(7) Uani 1 1 d D U ? ? H3Q H -0.1069 0.5639 0.3842 0.031 Uiso 1 1 calc R ? ? ? C4Q C 0.0396(8) 0.5171(5) 0.3518(4) 0.0224(7) Uani 1 1 d D U ? ? H4Q H 0.0106 0.5107 0.3231 0.027 Uiso 1 1 calc R ? ? ? C5Q C 0.1513(7) 0.4956(5) 0.3576(3) 0.0208(7) Uani 1 1 d D U ? ? H5Q H 0.1993 0.4739 0.3327 0.025 Uiso 1 1 calc R ? ? ? C6Q C 0.1946(6) 0.5051(5) 0.3992(3) 0.0188(6) Uani 1 1 d D U ? ? loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 As1A 0.0166(10) 0.0182(9) 0.0218(8) -0.0053(7) -0.0083(7) -0.0022(8) Cl1A 0.021(3) 0.0201(17) 0.0314(18) -0.0043(14) -0.0025(17) -0.0019(17) S1A 0.0192(3) 0.0209(3) 0.0155(3) -0.0069(2) -0.0014(2) -0.0008(2) S2A 0.0139(3) 0.0207(3) 0.0162(3) -0.0039(2) -0.0005(2) -0.0023(2) C1A 0.0170(8) 0.0081(10) 0.0156(9) -0.0013(8) -0.0020(7) -0.0019(8) C2A 0.0162(9) 0.0183(12) 0.0215(10) -0.0042(9) 0.0026(8) -0.0036(9) C3A 0.0124(10) 0.0215(13) 0.0284(11) -0.0020(10) -0.0034(7) -0.0036(10) C4A 0.0216(10) 0.0218(13) 0.0211(10) 0.0004(10) -0.0092(8) -0.0048(10) C5A 0.0189(9) 0.0177(12) 0.0160(9) -0.0021(9) -0.0011(8) -0.0046(9) C6A 0.0143(9) 0.0114(11) 0.0180(9) -0.0031(8) -0.0024(7) -0.0029(8) As1B 0.0186(10) 0.0195(9) 0.0471(8) -0.0102(6) -0.0122(7) -0.0016(7) Cl1B 0.027(2) 0.0308(17) 0.0234(16) 0.0080(13) -0.0048(15) 0.0012(16) S1B 0.0237(5) 0.0299(5) 0.0417(6) -0.0237(5) -0.0109(4) 0.0043(4) S2B 0.0151(4) 0.0319(5) 0.0177(4) 0.0043(3) -0.0015(3) -0.0011(4) C1B 0.0192(11) 0.0121(14) 0.0299(15) -0.0079(13) -0.0058(11) -0.0026(11) C2B 0.0190(13) 0.0247(18) 0.0409(19) -0.0197(16) -0.0039(13) 0.0000(13) C3B 0.0157(14) 0.0212(16) 0.0417(19) -0.0088(14) -0.0074(11) -0.0023(13) C4B 0.0236(14) 0.0189(17) 0.0255(15) 0.0002(12) -0.0080(12) -0.0070(13) C5B 0.0234(13) 0.0161(18) 0.0185(13) 0.0046(12) -0.0021(11) -0.0035(13) C6B 0.0158(12) 0.0172(15) 0.0201(13) 0.0037(11) -0.0017(9) -0.0046(11) As1C 0.0186(9) 0.0168(8) 0.0210(7) -0.0066(5) -0.0057(6) -0.0021(7) Cl1C 0.030(3) 0.0302(18) 0.0207(16) 0.0050(13) -0.0070(17) -0.0060(17) S1C 0.0237(5) 0.0299(5) 0.0417(6) -0.0237(5) -0.0109(4) 0.0043(4) S2C 0.0151(4) 0.0319(5) 0.0177(4) 0.0043(3) -0.0015(3) -0.0011(4) C1C 0.0192(11) 0.0121(14) 0.0299(15) -0.0079(13) -0.0058(11) -0.0026(11) C2C 0.0190(13) 0.0247(18) 0.0409(19) -0.0197(16) -0.0039(13) 0.0000(13) C3C 0.0157(14) 0.0212(16) 0.0417(19) -0.0088(14) -0.0074(11) -0.0023(13) C4C 0.0236(14) 0.0189(17) 0.0255(15) 0.0002(12) -0.0080(12) -0.0070(13) C5C 0.0234(13) 0.0161(18) 0.0185(13) 0.0046(12) -0.0021(11) -0.0035(13) C6C 0.0158(12) 0.0172(15) 0.0201(13) 0.0037(11) -0.0017(9) -0.0046(11) As1D 0.0249(10) 0.0174(8) 0.0372(7) -0.0026(6) -0.0164(6) -0.0034(7) Cl1D 0.029(3) 0.0270(18) 0.0176(15) -0.0031(13) -0.0006(16) 0.0024(17) S1D 0.0236(4) 0.0202(4) 0.0240(4) -0.0121(3) -0.0087(3) 0.0028(3) S2D 0.0189(3) 0.0215(4) 0.0181(4) -0.0077(3) -0.0005(3) -0.0016(3) C1D 0.0207(11) 0.0159(13) 0.0145(13) -0.0012(10) -0.0035(10) -0.0046(9) C2D 0.0217(13) 0.0256(16) 0.0192(14) -0.0053(12) -0.0009(10) 0.0019(11) C3D 0.0178(13) 0.0289(17) 0.0238(15) 0.0022(11) -0.0036(10) -0.0038(12) C4D 0.0232(13) 0.0319(18) 0.0177(14) 0.0000(11) -0.0068(11) -0.0112(12) C5D 0.0269(13) 0.0243(16) 0.0149(13) -0.0061(11) -0.0025(10) -0.0071(11) C6D 0.0164(11) 0.0159(13) 0.0135(12) -0.0013(9) -0.0005(9) -0.0046(9) As1E 0.0153(10) 0.0150(8) 0.0138(7) -0.0040(6) -0.0026(6) -0.0028(7) Cl1E 0.026(2) 0.0206(16) 0.0180(14) 0.0027(12) -0.0032(14) -0.0020(16) S1E 0.0236(4) 0.0202(4) 0.0240(4) -0.0121(3) -0.0087(3) 0.0028(3) S2E 0.0189(3) 0.0215(4) 0.0181(4) -0.0077(3) -0.0005(3) -0.0016(3) C1E 0.0207(11) 0.0159(13) 0.0145(13) -0.0012(10) -0.0035(10) -0.0046(9) C2E 0.0217(13) 0.0256(16) 0.0192(14) -0.0053(12) -0.0009(10) 0.0019(11) C3E 0.0178(13) 0.0289(17) 0.0238(15) 0.0022(11) -0.0036(10) -0.0038(12) C4E 0.0232(13) 0.0319(18) 0.0177(14) 0.0000(11) -0.0068(11) -0.0112(12) C5E 0.0269(13) 0.0243(16) 0.0149(13) -0.0061(11) -0.0025(10) -0.0071(11) C6E 0.0164(11) 0.0159(13) 0.0135(12) -0.0013(9) -0.0005(9) -0.0046(9) As1F 0.0147(10) 0.0149(9) 0.0177(7) -0.0049(6) -0.0045(7) -0.0005(8) Cl1F 0.019(3) 0.0157(16) 0.0158(16) -0.0050(13) -0.0055(16) 0.0006(16) S1F 0.0192(3) 0.0209(3) 0.0155(3) -0.0069(2) -0.0014(2) -0.0008(2) S2F 0.0139(3) 0.0207(3) 0.0162(3) -0.0039(2) -0.0005(2) -0.0023(2) C1F 0.0170(8) 0.0081(10) 0.0156(9) -0.0013(8) -0.0020(7) -0.0019(8) C2F 0.0162(9) 0.0183(12) 0.0215(10) -0.0042(9) 0.0026(8) -0.0036(9) C3F 0.0124(10) 0.0215(13) 0.0284(11) -0.0020(10) -0.0034(7) -0.0036(10) C4F 0.0216(10) 0.0218(13) 0.0211(10) 0.0004(10) -0.0092(8) -0.0048(10) C5F 0.0189(9) 0.0177(12) 0.0160(9) -0.0021(9) -0.0011(8) -0.0046(9) C6F 0.0143(9) 0.0114(11) 0.0180(9) -0.0031(8) -0.0024(7) -0.0029(8) As1G 0.0143(10) 0.0169(9) 0.0153(7) -0.0070(6) -0.0027(7) -0.0039(7) Cl1G 0.022(3) 0.0170(17) 0.0158(17) -0.0024(13) -0.0033(17) -0.0039(17) S1G 0.0192(3) 0.0209(3) 0.0155(3) -0.0069(2) -0.0014(2) -0.0008(2) S2G 0.0139(3) 0.0207(3) 0.0162(3) -0.0039(2) -0.0005(2) -0.0023(2) C1G 0.0170(8) 0.0081(10) 0.0156(9) -0.0013(8) -0.0020(7) -0.0019(8) C2G 0.0162(9) 0.0183(12) 0.0215(10) -0.0042(9) 0.0026(8) -0.0036(9) C3G 0.0124(10) 0.0215(13) 0.0284(11) -0.0020(10) -0.0034(7) -0.0036(10) C4G 0.0216(10) 0.0218(13) 0.0211(10) 0.0004(10) -0.0092(8) -0.0048(10) C5G 0.0189(9) 0.0177(12) 0.0160(9) -0.0021(9) -0.0011(8) -0.0046(9) C6G 0.0143(9) 0.0114(11) 0.0180(9) -0.0031(8) -0.0024(7) -0.0029(8) As1H 0.0143(9) 0.0193(9) 0.0172(6) -0.0070(6) -0.0026(6) -0.0034(7) Cl1H 0.020(3) 0.0165(16) 0.0169(17) -0.0038(13) -0.0038(17) -0.0010(17) S1H 0.0192(3) 0.0209(3) 0.0155(3) -0.0069(2) -0.0014(2) -0.0008(2) S2H 0.0139(3) 0.0207(3) 0.0162(3) -0.0039(2) -0.0005(2) -0.0023(2) C1H 0.0170(8) 0.0081(10) 0.0156(9) -0.0013(8) -0.0020(7) -0.0019(8) C2H 0.0162(9) 0.0183(12) 0.0215(10) -0.0042(9) 0.0026(8) -0.0036(9) C3H 0.0124(10) 0.0215(13) 0.0284(11) -0.0020(10) -0.0034(7) -0.0036(10) C4H 0.0216(10) 0.0218(13) 0.0211(10) 0.0004(10) -0.0092(8) -0.0048(10) C5H 0.0189(9) 0.0177(12) 0.0160(9) -0.0021(9) -0.0011(8) -0.0046(9) C6H 0.0143(9) 0.0114(11) 0.0180(9) -0.0031(8) -0.0024(7) -0.0029(8) As1I 0.0153(10) 0.0190(9) 0.0185(7) -0.0074(6) -0.0054(7) -0.0014(8) Cl1I 0.023(3) 0.0198(17) 0.0158(16) -0.0025(13) -0.0058(17) -0.0028(16) S1I 0.0192(3) 0.0209(3) 0.0155(3) -0.0069(2) -0.0014(2) -0.0008(2) S2I 0.0139(3) 0.0207(3) 0.0162(3) -0.0039(2) -0.0005(2) -0.0023(2) C1I 0.0170(8) 0.0081(10) 0.0156(9) -0.0013(8) -0.0020(7) -0.0019(8) C2I 0.0162(9) 0.0183(12) 0.0215(10) -0.0042(9) 0.0026(8) -0.0036(9) C3I 0.0124(10) 0.0215(13) 0.0284(11) -0.0020(10) -0.0034(7) -0.0036(10) C4I 0.0216(10) 0.0218(13) 0.0211(10) 0.0004(10) -0.0092(8) -0.0048(10) C5I 0.0189(9) 0.0177(12) 0.0160(9) -0.0021(9) -0.0011(8) -0.0046(9) C6I 0.0143(9) 0.0114(11) 0.0180(9) -0.0031(8) -0.0024(7) -0.0029(8) As1J 0.0128(9) 0.0198(8) 0.0180(7) -0.0082(6) -0.0020(6) -0.0031(7) Cl1J 0.027(3) 0.0175(17) 0.0234(15) -0.0041(12) -0.0002(15) 0.0000(16) S1J 0.0236(4) 0.0202(4) 0.0240(4) -0.0121(3) -0.0087(3) 0.0028(3) S2J 0.0189(3) 0.0215(4) 0.0181(4) -0.0077(3) -0.0005(3) -0.0016(3) C1J 0.0207(11) 0.0159(13) 0.0145(13) -0.0012(10) -0.0035(10) -0.0046(9) C2J 0.0217(13) 0.0256(16) 0.0192(14) -0.0053(12) -0.0009(10) 0.0019(11) C3J 0.0178(13) 0.0289(17) 0.0238(15) 0.0022(11) -0.0036(10) -0.0038(12) C4J 0.0232(13) 0.0319(18) 0.0177(14) 0.0000(11) -0.0068(11) -0.0112(12) C5J 0.0269(13) 0.0243(16) 0.0149(13) -0.0061(11) -0.0025(10) -0.0071(11) C6J 0.0164(11) 0.0159(13) 0.0135(12) -0.0013(9) -0.0005(9) -0.0046(9) As1K 0.0178(9) 0.0192(8) 0.0274(7) -0.0083(6) -0.0061(6) -0.0028(7) Cl1K 0.024(3) 0.0245(18) 0.0262(16) -0.0041(13) 0.0016(16) 0.0011(17) S1K 0.0236(4) 0.0202(4) 0.0240(4) -0.0121(3) -0.0087(3) 0.0028(3) S2K 0.0189(3) 0.0215(4) 0.0181(4) -0.0077(3) -0.0005(3) -0.0016(3) C1K 0.0207(11) 0.0159(13) 0.0145(13) -0.0012(10) -0.0035(10) -0.0046(9) C2K 0.0217(13) 0.0256(16) 0.0192(14) -0.0053(12) -0.0009(10) 0.0019(11) C3K 0.0178(13) 0.0289(17) 0.0238(15) 0.0022(11) -0.0036(10) -0.0038(12) C4K 0.0232(13) 0.0319(18) 0.0177(14) 0.0000(11) -0.0068(11) -0.0112(12) C5K 0.0269(13) 0.0243(16) 0.0149(13) -0.0061(11) -0.0025(10) -0.0071(11) C6K 0.0164(11) 0.0159(13) 0.0135(12) -0.0013(9) -0.0005(9) -0.0046(9) As1L 0.0159(10) 0.0234(9) 0.0146(7) -0.0079(6) -0.0019(6) -0.0045(8) Cl1L 0.024(3) 0.0295(17) 0.0205(16) 0.0030(13) -0.0054(16) -0.0080(16) S1L 0.0237(5) 0.0299(5) 0.0417(6) -0.0237(5) -0.0109(4) 0.0043(4) S2L 0.0151(4) 0.0319(5) 0.0177(4) 0.0043(3) -0.0015(3) -0.0011(4) C1L 0.0192(11) 0.0121(14) 0.0299(15) -0.0079(13) -0.0058(11) -0.0026(11) C2L 0.0190(13) 0.0247(18) 0.0409(19) -0.0197(16) -0.0039(13) 0.0000(13) C3L 0.0157(14) 0.0212(16) 0.0417(19) -0.0088(14) -0.0074(11) -0.0023(13) C4L 0.0236(14) 0.0189(17) 0.0255(15) 0.0002(12) -0.0080(12) -0.0070(13) C5L 0.0234(13) 0.0161(18) 0.0185(13) 0.0046(12) -0.0021(11) -0.0035(13) C6L 0.0158(12) 0.0172(15) 0.0201(13) 0.0037(11) -0.0017(9) -0.0046(11) As1M 0.0174(9) 0.0178(8) 0.0460(8) -0.0090(6) -0.0127(7) -0.0027(7) Cl1M 0.020(2) 0.0160(15) 0.0195(16) 0.0001(12) -0.0006(15) -0.0010(15) S1M 0.0237(5) 0.0299(5) 0.0417(6) -0.0237(5) -0.0109(4) 0.0043(4) S2M 0.0151(4) 0.0319(5) 0.0177(4) 0.0043(3) -0.0015(3) -0.0011(4) C1M 0.0192(11) 0.0121(14) 0.0299(15) -0.0079(13) -0.0058(11) -0.0026(11) C2M 0.0190(13) 0.0247(18) 0.0409(19) -0.0197(16) -0.0039(13) 0.0000(13) C3M 0.0157(14) 0.0212(16) 0.0417(19) -0.0088(14) -0.0074(11) -0.0023(13) C4M 0.0236(14) 0.0189(17) 0.0255(15) 0.0002(12) -0.0080(12) -0.0070(13) C5M 0.0234(13) 0.0161(18) 0.0185(13) 0.0046(12) -0.0021(11) -0.0035(13) C6M 0.0158(12) 0.0172(15) 0.0201(13) 0.0037(11) -0.0017(9) -0.0046(11) As1N 0.0150(10) 0.0189(9) 0.0188(7) -0.0056(6) -0.0048(7) -0.0032(8) Cl1N 0.021(3) 0.0165(16) 0.0203(16) -0.0029(13) -0.0030(16) -0.0002(17) S1N 0.0192(3) 0.0209(3) 0.0155(3) -0.0069(2) -0.0014(2) -0.0008(2) S2N 0.0139(3) 0.0207(3) 0.0162(3) -0.0039(2) -0.0005(2) -0.0023(2) C1N 0.0170(8) 0.0081(10) 0.0156(9) -0.0013(8) -0.0020(7) -0.0019(8) C2N 0.0162(9) 0.0183(12) 0.0215(10) -0.0042(9) 0.0026(8) -0.0036(9) C3N 0.0124(10) 0.0215(13) 0.0284(11) -0.0020(10) -0.0034(7) -0.0036(10) C4N 0.0216(10) 0.0218(13) 0.0211(10) 0.0004(10) -0.0092(8) -0.0048(10) C5N 0.0189(9) 0.0177(12) 0.0160(9) -0.0021(9) -0.0011(8) -0.0046(9) C6N 0.0143(9) 0.0114(11) 0.0180(9) -0.0031(8) -0.0024(7) -0.0029(8) As1O 0.0176(11) 0.0191(9) 0.0155(7) -0.0071(7) -0.0045(7) -0.0020(8) Cl1O 0.021(3) 0.0187(17) 0.0318(18) -0.0075(14) -0.0057(17) -0.0001(17) S1O 0.0192(3) 0.0209(3) 0.0155(3) -0.0069(2) -0.0014(2) -0.0008(2) S2O 0.0139(3) 0.0207(3) 0.0162(3) -0.0039(2) -0.0005(2) -0.0023(2) C1O 0.0170(8) 0.0081(10) 0.0156(9) -0.0013(8) -0.0020(7) -0.0019(8) C2O 0.0162(9) 0.0183(12) 0.0215(10) -0.0042(9) 0.0026(8) -0.0036(9) C3O 0.0124(10) 0.0215(13) 0.0284(11) -0.0020(10) -0.0034(7) -0.0036(10) C4O 0.0216(10) 0.0218(13) 0.0211(10) 0.0004(10) -0.0092(8) -0.0048(10) C5O 0.0189(9) 0.0177(12) 0.0160(9) -0.0021(9) -0.0011(8) -0.0046(9) C6O 0.0143(9) 0.0114(11) 0.0180(9) -0.0031(8) -0.0024(7) -0.0029(8) As1P 0.0130(9) 0.0197(9) 0.0216(7) -0.0088(6) -0.0047(6) -0.0025(7) Cl1P 0.025(2) 0.0335(18) 0.0199(15) 0.0068(13) 0.0010(15) 0.0011(16) S1P 0.0236(4) 0.0202(4) 0.0240(4) -0.0121(3) -0.0087(3) 0.0028(3) S2P 0.0189(3) 0.0215(4) 0.0181(4) -0.0077(3) -0.0005(3) -0.0016(3) C1P 0.0207(11) 0.0159(13) 0.0145(13) -0.0012(10) -0.0035(10) -0.0046(9) C2P 0.0217(13) 0.0256(16) 0.0192(14) -0.0053(12) -0.0009(10) 0.0019(11) C3P 0.0178(13) 0.0289(17) 0.0238(15) 0.0022(11) -0.0036(10) -0.0038(12) C4P 0.0232(13) 0.0319(18) 0.0177(14) 0.0000(11) -0.0068(11) -0.0112(12) C5P 0.0269(13) 0.0243(16) 0.0149(13) -0.0061(11) -0.0025(10) -0.0071(11) C6P 0.0164(11) 0.0159(13) 0.0135(12) -0.0013(9) -0.0005(9) -0.0046(9) As1Q 0.0222(9) 0.0172(8) 0.0371(7) -0.0048(6) -0.0138(6) -0.0031(7) Cl1Q 0.027(3) 0.0340(19) 0.0139(15) 0.0018(13) 0.0011(16) 0.0054(17) S1Q 0.0237(5) 0.0299(5) 0.0417(6) -0.0237(5) -0.0109(4) 0.0043(4) S2Q 0.0151(4) 0.0319(5) 0.0177(4) 0.0043(3) -0.0015(3) -0.0011(4) C1Q 0.0192(11) 0.0121(14) 0.0299(15) -0.0079(13) -0.0058(11) -0.0026(11) C2Q 0.0190(13) 0.0247(18) 0.0409(19) -0.0197(16) -0.0039(13) 0.0000(13) C3Q 0.0157(14) 0.0212(16) 0.0417(19) -0.0088(14) -0.0074(11) -0.0023(13) C4Q 0.0236(14) 0.0189(17) 0.0255(15) 0.0002(12) -0.0080(12) -0.0070(13) C5Q 0.0234(13) 0.0161(18) 0.0185(13) 0.0046(12) -0.0021(11) -0.0035(13) C6Q 0.0158(12) 0.0172(15) 0.0201(13) 0.0037(11) -0.0017(9) -0.0046(11) _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 S1A 2.207(4) ? no As1A S2A 2.212(3) ? no As1A Cl1A 2.298(3) ? no S1A C1A 1.769(6) ? no S2A C6A 1.767(6) ? no C1A C2A 1.392(7) ? no C1A C6A 1.402(7) ? no C2A C3A 1.386(7) ? no C2A H2A 0.9500 ? no C3A C4A 1.382(7) ? no C3A H3A 0.9500 ? no C4A C5A 1.371(7) ? no C4A H4A 0.9500 ? no C5A C6A 1.391(7) ? no C5A H5A 0.9500 ? no As1B S1B 2.197(3) ? no As1B S2B 2.219(3) ? no As1B Cl1B 2.280(3) ? no S1B C1B 1.752(6) ? no S2B C6B 1.778(6) ? no C1B C6B 1.386(7) ? no C1B C2B 1.402(7) ? no C2B C3B 1.377(7) ? no C2B H2B 0.9500 ? no C3B C4B 1.378(7) ? no C3B H3B 0.9500 ? no C4B C5B 1.379(7) ? no C4B H4B 0.9500 ? no C5B C6B 1.391(7) ? no C5B H5B 0.9500 ? no As1C S2C 2.207(3) ? no As1C S1C 2.218(4) ? no As1C Cl1C 2.280(3) ? no S1C C1C 1.771(6) ? no S2C C6C 1.766(6) ? no C1C C6C 1.389(7) ? no C1C C2C 1.396(7) ? no C2C C3C 1.379(7) ? no C2C H2C 0.9500 ? no C3C C4C 1.385(8) ? no C3C H3C 0.9500 ? no C4C C5C 1.385(8) ? no C4C H4C 0.9500 ? no C5C C6C 1.390(7) ? no C5C H5C 0.9500 ? no As1D S1D 2.200(3) ? no As1D S2D 2.226(3) ? no As1D Cl1D 2.288(3) ? no S1D C1D 1.749(6) ? no S2D C6D 1.753(6) ? no C1D C2D 1.401(7) ? no C1D C6D 1.403(7) ? no C2D C3D 1.370(7) ? no C2D H2D 0.9500 ? no C3D C4D 1.392(8) ? no C3D H3D 0.9500 ? no C4D C5D 1.371(8) ? no C4D H4D 0.9500 ? no C5D C6D 1.387(7) ? no C5D H5D 0.9500 ? no As1E S1E 2.215(4) ? no As1E S2E 2.216(3) ? no As1E Cl1E 2.289(3) ? no S1E C1E 1.747(6) ? no S2E C6E 1.774(6) ? no C1E C6E 1.389(7) ? no C1E C2E 1.397(7) ? no C2E C3E 1.375(8) ? no C2E H2E 0.9500 ? no C3E C4E 1.370(8) ? no C3E H3E 0.9500 ? no C4E C5E 1.382(8) ? no C4E H4E 0.9500 ? no C5E C6E 1.397(7) ? no C5E H5E 0.9500 ? no As1F S1F 2.214(4) ? no As1F S2F 2.217(3) ? no As1F Cl1F 2.290(3) ? no S1F C1F 1.763(6) ? no S2F C6F 1.770(6) ? no C1F C2F 1.395(7) ? no C1F C6F 1.402(7) ? no C2F C3F 1.375(7) ? no C2F H2F 0.9500 ? no C3F C4F 1.389(7) ? no C3F H3F 0.9500 ? no C4F C5F 1.369(7) ? no C4F H4F 0.9500 ? no C5F C6F 1.395(7) ? no C5F H5F 0.9500 ? no As1G S1G 2.203(4) ? no As1G S2G 2.209(3) ? no As1G Cl1G 2.313(3) ? no S1G C1G 1.760(6) ? no S2G C6G 1.761(6) ? no C1G C6G 1.394(7) ? no C1G C2G 1.396(7) ? no C2G C3G 1.376(7) ? no C2G H2G 0.9500 ? no C3G C4G 1.393(7) ? no C3G H3G 0.9500 ? no C4G C5G 1.379(8) ? no C4G H4G 0.9500 ? no C5G C6G 1.393(7) ? no C5G H5G 0.9500 ? no As1H S2H 2.184(3) ? no As1H S1H 2.209(3) ? no As1H Cl1H 2.304(3) ? no S1H C1H 1.757(6) ? no S2H C6H 1.760(6) ? no C1H C6H 1.389(7) ? no C1H C2H 1.399(7) ? no C2H C3H 1.373(7) ? no C2H H2H 0.9500 ? no C3H C4H 1.384(7) ? no C3H H3H 0.9500 ? no C4H C5H 1.382(7) ? no C4H H4H 0.9500 ? no C5H C6H 1.391(7) ? no C5H H5H 0.9500 ? no As1I S1I 2.209(4) ? no As1I S2I 2.227(3) ? no As1I Cl1I 2.298(3) ? no S1I C1I 1.762(6) ? no S2I C6I 1.761(6) ? no C1I C2I 1.392(7) ? no C1I C6I 1.400(7) ? no C2I C3I 1.364(7) ? no C2I H2I 0.9500 ? no C3I C4I 1.392(7) ? no C3I H3I 0.9500 ? no C4I C5I 1.379(7) ? no C4I H4I 0.9500 ? no C5I C6I 1.395(7) ? no C5I H5I 0.9500 ? no As1J S1J 2.208(4) ? no As1J S2J 2.228(3) ? no As1J Cl1J 2.279(3) ? no S1J C1J 1.756(6) ? no S2J C6J 1.771(6) ? no C1J C2J 1.382(7) ? no C1J C6J 1.402(7) ? no C2J C3J 1.372(7) ? no C2J H2J 0.9500 ? no C3J C4J 1.387(7) ? no C3J H3J 0.9500 ? no C4J C5J 1.385(8) ? no C4J H4J 0.9500 ? no C5J C6J 1.403(7) ? no C5J H5J 0.9500 ? no As1K S1K 2.188(3) ? no As1K S2K 2.232(3) ? no As1K Cl1K 2.283(3) ? no S1K C1K 1.767(6) ? no S2K C6K 1.754(6) ? no C1K C2K 1.388(7) ? no C1K C6K 1.414(7) ? no C2K C3K 1.376(7) ? no C2K H2K 0.9500 ? no C3K C4K 1.390(7) ? no C3K H3K 0.9500 ? no C4K C5K 1.384(8) ? no C4K H4K 0.9500 ? no C5K C6K 1.386(7) ? no C5K H5K 0.9500 ? no As1L S1L 2.210(4) ? no As1L S2L 2.225(3) ? no As1L Cl1L 2.291(3) ? no S1L C1L 1.765(6) ? no S2L C6L 1.764(6) ? no C1L C2L 1.389(7) ? no C1L C6L 1.393(7) ? no C2L C3L 1.365(7) ? no C2L H2L 0.9500 ? no C3L C4L 1.396(7) ? no C3L H3L 0.9500 ? no C4L C5L 1.385(8) ? no C4L H4L 0.9500 ? no C5L C6L 1.389(7) ? no C5L H5L 0.9500 ? no As1M S2M 2.173(3) ? no As1M S1M 2.224(3) ? no As1M Cl1M 2.293(3) ? no S1M C1M 1.764(6) ? no S2M C6M 1.772(6) ? no C1M C6M 1.383(7) ? no C1M C2M 1.402(7) ? no C2M C3M 1.367(7) ? no C2M H2M 0.9500 ? no C3M C4M 1.377(7) ? no C3M H3M 0.9500 ? no C4M C5M 1.382(7) ? no C4M H4M 0.9500 ? no C5M C6M 1.393(7) ? no C5M H5M 0.9500 ? no As1N S1N 2.197(4) ? no As1N S2N 2.211(3) ? no As1N Cl1N 2.300(3) ? no S1N C1N 1.763(6) ? no S2N C6N 1.754(6) ? no C1N C2N 1.389(7) ? no C1N C6N 1.398(7) ? no C2N C3N 1.375(7) ? no C2N H2N 0.9500 ? no C3N C4N 1.389(7) ? no C3N H3N 0.9500 ? no C4N C5N 1.378(7) ? no C4N H4N 0.9500 ? no C5N C6N 1.390(7) ? no C5N H5N 0.9500 ? no As1O S2O 2.209(3) ? no As1O S1O 2.214(4) ? no As1O Cl1O 2.290(3) ? no S1O C1O 1.768(6) ? no S2O C6O 1.774(6) ? no C1O C2O 1.393(7) ? no C1O C6O 1.401(7) ? no C2O C3O 1.391(7) ? no C2O H2O 0.9500 ? no C3O C4O 1.382(7) ? no C3O H3O 0.9500 ? no C4O C5O 1.377(7) ? no C4O H4O 0.9500 ? no C5O C6O 1.389(7) ? no C5O H5O 0.9500 ? no As1P S1P 2.195(3) ? no As1P S2P 2.224(3) ? no As1P Cl1P 2.277(3) ? no S1P C1P 1.754(6) ? no S2P C6P 1.779(6) ? no C1P C6P 1.388(7) ? no C1P C2P 1.402(7) ? no C2P C3P 1.382(8) ? no C2P H2P 0.9500 ? no C3P C4P 1.369(7) ? no C3P H3P 0.9500 ? no C4P C5P 1.391(8) ? no C4P H4P 0.9500 ? no C5P C6P 1.392(7) ? no C5P H5P 0.9500 ? no As1Q S2Q 2.195(3) ? no As1Q S1Q 2.226(3) ? no As1Q Cl1Q 2.282(3) ? no S1Q C1Q 1.767(6) ? no S2Q C6Q 1.770(6) ? no C1Q C6Q 1.394(7) ? no C1Q C2Q 1.403(7) ? no C2Q C3Q 1.383(7) ? no C2Q H2Q 0.9500 ? no C3Q C4Q 1.388(8) ? no C3Q H3Q 0.9500 ? no C4Q C5Q 1.376(8) ? no C4Q H4Q 0.9500 ? no C5Q C6Q 1.388(7) ? no C5Q H5Q 0.9500 ? no 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 S1A As1A S2A 93.10(14) ? ? no S1A As1A Cl1A 100.25(15) ? ? no S2A As1A Cl1A 99.52(14) ? ? no C1A S1A As1A 101.0(3) ? ? no C6A S2A As1A 100.9(3) ? ? no C2A C1A C6A 119.9(6) ? ? no C2A C1A S1A 120.2(5) ? ? no C6A C1A S1A 119.9(5) ? ? no C3A C2A C1A 119.9(7) ? ? no C3A C2A H2A 120.0 ? ? no C1A C2A H2A 120.0 ? ? no C4A C3A C2A 120.0(7) ? ? no C4A C3A H3A 120.0 ? ? no C2A C3A H3A 120.0 ? ? no C5A C4A C3A 120.4(7) ? ? no C5A C4A H4A 119.8 ? ? no C3A C4A H4A 119.8 ? ? no C4A C5A C6A 120.7(7) ? ? no C4A C5A H5A 119.6 ? ? no C6A C5A H5A 119.6 ? ? no C5A C6A C1A 119.0(6) ? ? no C5A C6A S2A 119.5(5) ? ? no C1A C6A S2A 121.3(5) ? ? no S1B As1B S2B 93.74(12) ? ? no S1B As1B Cl1B 100.21(14) ? ? no S2B As1B Cl1B 99.40(13) ? ? no C1B S1B As1B 101.7(2) ? ? no C6B S2B As1B 100.2(2) ? ? no C6B C1B C2B 119.9(6) ? ? no C6B C1B S1B 121.2(5) ? ? no C2B C1B S1B 118.9(5) ? ? no C3B C2B C1B 119.0(7) ? ? no C3B C2B H2B 120.5 ? ? no C1B C2B H2B 120.5 ? ? no C2B C3B C4B 120.5(7) ? ? no C2B C3B H3B 119.8 ? ? no C4B C3B H3B 119.8 ? ? no C3B C4B C5B 121.3(7) ? ? no C3B C4B H4B 119.4 ? ? no C5B C4B H4B 119.4 ? ? no C4B C5B C6B 118.6(7) ? ? no C4B C5B H5B 120.7 ? ? no C6B C5B H5B 120.7 ? ? no C1B C6B C5B 120.6(6) ? ? no C1B C6B S2B 121.6(5) ? ? no C5B C6B S2B 117.9(5) ? ? no S2C As1C S1C 93.22(14) ? ? no S2C As1C Cl1C 101.23(14) ? ? no S1C As1C Cl1C 99.80(15) ? ? no C1C S1C As1C 101.1(3) ? ? no C6C S2C As1C 101.9(3) ? ? no C6C C1C C2C 118.0(6) ? ? no C6C C1C S1C 121.4(5) ? ? no C2C C1C S1C 120.6(5) ? ? no C3C C2C C1C 121.1(7) ? ? no C3C C2C H2C 119.5 ? ? no C1C C2C H2C 119.5 ? ? no C2C C3C C4C 120.9(8) ? ? no C2C C3C H3C 119.6 ? ? no C4C C3C H3C 119.6 ? ? no C5C C4C C3C 118.4(7) ? ? no C5C C4C H4C 120.8 ? ? no C3C C4C H4C 120.8 ? ? no C4C C5C C6C 121.1(7) ? ? no C4C C5C H5C 119.5 ? ? no C6C C5C H5C 119.5 ? ? no C1C C6C C5C 120.5(6) ? ? no C1C C6C S2C 120.7(5) ? ? no C5C C6C S2C 118.8(5) ? ? no S1D As1D S2D 92.98(12) ? ? no S1D As1D Cl1D 100.92(14) ? ? no S2D As1D Cl1D 100.34(13) ? ? no C1D S1D As1D 102.3(3) ? ? no C6D S2D As1D 102.0(2) ? ? no C2D C1D C6D 119.3(6) ? ? no C2D C1D S1D 119.3(5) ? ? no C6D C1D S1D 121.4(5) ? ? no C3D C2D C1D 119.9(7) ? ? no C3D C2D H2D 120.1 ? ? no C1D C2D H2D 120.1 ? ? no C2D C3D C4D 120.4(8) ? ? no C2D C3D H3D 119.8 ? ? no C4D C3D H3D 119.8 ? ? no C5D C4D C3D 120.3(8) ? ? no C5D C4D H4D 119.8 ? ? no C3D C4D H4D 119.8 ? ? no C4D C5D C6D 120.1(7) ? ? no C4D C5D H5D 119.9 ? ? no C6D C5D H5D 119.9 ? ? no C5D C6D C1D 119.8(6) ? ? no C5D C6D S2D 119.5(6) ? ? no C1D C6D S2D 120.7(5) ? ? no S1E As1E S2E 93.24(14) ? ? no S1E As1E Cl1E 100.63(14) ? ? no S2E As1E Cl1E 99.72(13) ? ? no C1E S1E As1E 101.6(3) ? ? no C6E S2E As1E 100.8(3) ? ? no C6E C1E C2E 120.0(6) ? ? no C6E C1E S1E 121.4(5) ? ? no C2E C1E S1E 118.6(6) ? ? no C3E C2E C1E 120.2(7) ? ? no C3E C2E H2E 119.9 ? ? no C1E C2E H2E 119.9 ? ? no C4E C3E C2E 120.0(8) ? ? no C4E C3E H3E 120.0 ? ? no C2E C3E H3E 120.0 ? ? no C3E C4E C5E 120.8(8) ? ? no C3E C4E H4E 119.6 ? ? no C5E C4E H4E 119.6 ? ? no C4E C5E C6E 120.0(7) ? ? no C4E C5E H5E 120.0 ? ? no C6E C5E H5E 120.0 ? ? no C1E C6E C5E 119.0(6) ? ? no C1E C6E S2E 121.3(5) ? ? no C5E C6E S2E 119.7(6) ? ? no S1F As1F S2F 93.19(14) ? ? no S1F As1F Cl1F 99.56(15) ? ? no S2F As1F Cl1F 99.73(13) ? ? no C1F S1F As1F 101.3(3) ? ? no C6F S2F As1F 101.7(3) ? ? no C2F C1F C6F 118.3(6) ? ? no C2F C1F S1F 120.1(5) ? ? no C6F C1F S1F 121.6(5) ? ? no C3F C2F C1F 121.0(7) ? ? no C3F C2F H2F 119.5 ? ? no C1F C2F H2F 119.5 ? ? no C2F C3F C4F 119.7(8) ? ? no C2F C3F H3F 120.2 ? ? no C4F C3F H3F 120.2 ? ? no C5F C4F C3F 121.0(7) ? ? no C5F C4F H4F 119.5 ? ? no C3F C4F H4F 119.5 ? ? no C4F C5F C6F 119.4(7) ? ? no C4F C5F H5F 120.3 ? ? no C6F C5F H5F 120.3 ? ? no C5F C6F C1F 120.6(6) ? ? no C5F C6F S2F 119.1(5) ? ? no C1F C6F S2F 120.3(5) ? ? no S1G As1G S2G 93.30(14) ? ? no S1G As1G Cl1G 101.26(15) ? ? no S2G As1G Cl1G 99.05(14) ? ? no C1G S1G As1G 100.9(3) ? ? no C6G S2G As1G 100.4(3) ? ? no C6G C1G C2G 120.7(6) ? ? no C6G C1G S1G 120.1(5) ? ? no C2G C1G S1G 119.2(5) ? ? no C3G C2G C1G 119.9(7) ? ? no C3G C2G H2G 120.1 ? ? no C1G C2G H2G 120.1 ? ? no C2G C3G C4G 119.4(8) ? ? no C2G C3G H3G 120.3 ? ? no C4G C3G H3G 120.3 ? ? no C5G C4G C3G 121.1(8) ? ? no C5G C4G H4G 119.4 ? ? no C3G C4G H4G 119.4 ? ? no C4G C5G C6G 119.8(7) ? ? no C4G C5G H5G 120.1 ? ? no C6G C5G H5G 120.1 ? ? no C5G C6G C1G 119.0(6) ? ? no C5G C6G S2G 119.1(6) ? ? no C1G C6G S2G 121.8(5) ? ? no S2H As1H S1H 92.82(13) ? ? no S2H As1H Cl1H 100.27(14) ? ? no S1H As1H Cl1H 101.21(14) ? ? no C1H S1H As1H 100.9(3) ? ? no C6H S2H As1H 101.4(3) ? ? no C6H C1H C2H 119.4(6) ? ? no C6H C1H S1H 120.4(5) ? ? no C2H C1H S1H 120.1(5) ? ? no C3H C2H C1H 120.6(7) ? ? no C3H C2H H2H 119.7 ? ? no C1H C2H H2H 119.7 ? ? no C2H C3H C4H 119.9(8) ? ? no C2H C3H H3H 120.1 ? ? no C4H C3H H3H 120.1 ? ? no C5H C4H C3H 120.2(8) ? ? no C5H C4H H4H 119.9 ? ? no C3H C4H H4H 119.9 ? ? no C4H C5H C6H 120.3(7) ? ? no C4H C5H H5H 119.8 ? ? no C6H C5H H5H 119.8 ? ? no C1H C6H C5H 119.6(6) ? ? no C1H C6H S2H 120.9(5) ? ? no C5H C6H S2H 119.5(5) ? ? no S1I As1I S2I 92.63(14) ? ? no S1I As1I Cl1I 100.11(15) ? ? no S2I As1I Cl1I 99.73(14) ? ? no C1I S1I As1I 102.0(3) ? ? no C6I S2I As1I 101.5(3) ? ? no C2I C1I C6I 120.0(6) ? ? no C2I C1I S1I 119.5(5) ? ? no C6I C1I S1I 120.4(5) ? ? no C3I C2I C1I 119.5(7) ? ? no C3I C2I H2I 120.3 ? ? no C1I C2I H2I 120.3 ? ? no C2I C3I C4I 121.1(8) ? ? no C2I C3I H3I 119.5 ? ? no C4I C3I H3I 119.5 ? ? no C5I C4I C3I 120.1(7) ? ? no C5I C4I H4I 119.9 ? ? no C3I C4I H4I 119.9 ? ? no C4I C5I C6I 119.5(7) ? ? no C4I C5I H5I 120.2 ? ? no C6I C5I H5I 120.2 ? ? no C5I C6I C1I 119.7(6) ? ? no C5I C6I S2I 119.0(5) ? ? no C1I C6I S2I 121.2(5) ? ? no S1J As1J S2J 93.29(14) ? ? no S1J As1J Cl1J 100.91(15) ? ? no S2J As1J Cl1J 100.17(13) ? ? no C1J S1J As1J 102.1(3) ? ? no C6J S2J As1J 101.0(3) ? ? no C2J C1J C6J 120.0(6) ? ? no C2J C1J S1J 119.0(6) ? ? no C6J C1J S1J 121.0(5) ? ? no C3J C2J C1J 120.5(7) ? ? no C3J C2J H2J 119.8 ? ? no C1J C2J H2J 119.8 ? ? no C2J C3J C4J 120.6(8) ? ? no C2J C3J H3J 119.7 ? ? no C4J C3J H3J 119.7 ? ? no C5J C4J C3J 119.7(7) ? ? no C5J C4J H4J 120.2 ? ? no C3J C4J H4J 120.2 ? ? no C4J C5J C6J 120.3(7) ? ? no C4J C5J H5J 119.9 ? ? no C6J C5J H5J 119.9 ? ? no C1J C6J C5J 118.9(6) ? ? no C1J C6J S2J 121.3(5) ? ? no C5J C6J S2J 119.8(5) ? ? no S1K As1K S2K 93.15(13) ? ? no S1K As1K Cl1K 103.05(14) ? ? no S2K As1K Cl1K 100.12(13) ? ? no C1K S1K As1K 102.5(3) ? ? no C6K S2K As1K 101.4(3) ? ? no C2K C1K C6K 120.8(6) ? ? no C2K C1K S1K 119.2(5) ? ? no C6K C1K S1K 119.8(5) ? ? no C3K C2K C1K 120.1(7) ? ? no C3K C2K H2K 119.9 ? ? no C1K C2K H2K 119.9 ? ? no C2K C3K C4K 119.6(7) ? ? no C2K C3K H3K 120.2 ? ? no C4K C3K H3K 120.2 ? ? no C5K C4K C3K 120.6(8) ? ? no C5K C4K H4K 119.7 ? ? no C3K C4K H4K 119.7 ? ? no C4K C5K C6K 120.8(7) ? ? no C4K C5K H5K 119.6 ? ? no C6K C5K H5K 119.6 ? ? no C5K C6K C1K 118.0(6) ? ? no C5K C6K S2K 120.6(5) ? ? no C1K C6K S2K 121.4(5) ? ? no S1L As1L S2L 92.84(14) ? ? no S1L As1L Cl1L 100.52(15) ? ? no S2L As1L Cl1L 100.10(14) ? ? no C1L S1L As1L 101.5(3) ? ? no C6L S2L As1L 101.4(3) ? ? no C2L C1L C6L 119.6(6) ? ? no C2L C1L S1L 119.4(6) ? ? no C6L C1L S1L 120.8(5) ? ? no C3L C2L C1L 120.6(7) ? ? no C3L C2L H2L 119.7 ? ? no C1L C2L H2L 119.7 ? ? no C2L C3L C4L 120.3(8) ? ? no C2L C3L H3L 119.9 ? ? no C4L C3L H3L 119.9 ? ? no C5L C4L C3L 119.7(7) ? ? no C5L C4L H4L 120.2 ? ? no C3L C4L H4L 120.2 ? ? no C4L C5L C6L 119.9(7) ? ? no C4L C5L H5L 120.0 ? ? no C6L C5L H5L 120.0 ? ? no C5L C6L C1L 119.9(6) ? ? no C5L C6L S2L 119.0(6) ? ? no C1L C6L S2L 121.1(5) ? ? no S2M As1M S1M 93.56(12) ? ? no S2M As1M Cl1M 100.80(13) ? ? no S1M As1M Cl1M 100.12(13) ? ? no C1M S1M As1M 100.6(2) ? ? no C6M S2M As1M 101.4(2) ? ? no C6M C1M C2M 120.8(6) ? ? no C6M C1M S1M 120.6(5) ? ? no C2M C1M S1M 118.6(5) ? ? no C3M C2M C1M 119.6(7) ? ? no C3M C2M H2M 120.2 ? ? no C1M C2M H2M 120.2 ? ? no C2M C3M C4M 119.8(8) ? ? no C2M C3M H3M 120.1 ? ? no C4M C3M H3M 120.1 ? ? no C3M C4M C5M 121.2(7) ? ? no C3M C4M H4M 119.4 ? ? no C5M C4M H4M 119.4 ? ? no C4M C5M C6M 119.7(7) ? ? no C4M C5M H5M 120.1 ? ? no C6M C5M H5M 120.1 ? ? no C1M C6M C5M 118.8(6) ? ? no C1M C6M S2M 121.4(5) ? ? no C5M C6M S2M 119.9(5) ? ? no S1N As1N S2N 92.86(14) ? ? no S1N As1N Cl1N 101.13(15) ? ? no S2N As1N Cl1N 99.25(14) ? ? no C1N S1N As1N 101.0(3) ? ? no C6N S2N As1N 100.5(3) ? ? no C2N C1N C6N 119.9(6) ? ? no C2N C1N S1N 120.2(5) ? ? no C6N C1N S1N 119.8(5) ? ? no C3N C2N C1N 119.8(7) ? ? no C3N C2N H2N 120.1 ? ? no C1N C2N H2N 120.1 ? ? no C2N C3N C4N 120.7(7) ? ? no C2N C3N H3N 119.7 ? ? no C4N C3N H3N 119.7 ? ? no C5N C4N C3N 119.9(7) ? ? no C5N C4N H4N 120.1 ? ? no C3N C4N H4N 120.1 ? ? no C4N C5N C6N 120.2(7) ? ? no C4N C5N H5N 119.9 ? ? no C6N C5N H5N 119.9 ? ? no C5N C6N C1N 119.6(6) ? ? no C5N C6N S2N 118.8(6) ? ? no C1N C6N S2N 121.5(5) ? ? no S2O As1O S1O 93.15(14) ? ? no S2O As1O Cl1O 99.94(14) ? ? no S1O As1O Cl1O 99.72(15) ? ? no C1O S1O As1O 101.1(3) ? ? no C6O S2O As1O 101.3(3) ? ? no C2O C1O C6O 118.8(6) ? ? no C2O C1O S1O 120.3(5) ? ? no C6O C1O S1O 120.8(5) ? ? no C3O C2O C1O 119.5(7) ? ? no C3O C2O H2O 120.2 ? ? no C1O C2O H2O 120.2 ? ? no C4O C3O C2O 120.9(7) ? ? no C4O C3O H3O 119.6 ? ? no C2O C3O H3O 119.6 ? ? no C5O C4O C3O 120.3(7) ? ? no C5O C4O H4O 119.9 ? ? no C3O C4O H4O 119.9 ? ? no C4O C5O C6O 119.3(7) ? ? no C4O C5O H5O 120.3 ? ? no C6O C5O H5O 120.3 ? ? no C5O C6O C1O 121.1(6) ? ? no C5O C6O S2O 118.2(5) ? ? no C1O C6O S2O 120.6(5) ? ? no S1P As1P S2P 93.33(13) ? ? no S1P As1P Cl1P 102.02(14) ? ? no S2P As1P Cl1P 99.37(13) ? ? no C1P S1P As1P 101.6(3) ? ? no C6P S2P As1P 101.0(2) ? ? no C6P C1P C2P 120.0(6) ? ? no C6P C1P S1P 121.8(5) ? ? no C2P C1P S1P 118.1(5) ? ? no C3P C2P C1P 118.6(7) ? ? no C3P C2P H2P 120.7 ? ? no C1P C2P H2P 120.7 ? ? no C4P C3P C2P 120.9(8) ? ? no C4P C3P H3P 119.5 ? ? no C2P C3P H3P 119.5 ? ? no C3P C4P C5P 121.6(7) ? ? no C3P C4P H4P 119.2 ? ? no C5P C4P H4P 119.2 ? ? no C4P C5P C6P 117.7(7) ? ? no C4P C5P H5P 121.1 ? ? no C6P C5P H5P 121.1 ? ? no C1P C6P C5P 121.1(6) ? ? no C1P C6P S2P 120.4(5) ? ? no C5P C6P S2P 118.5(5) ? ? no S2Q As1Q S1Q 93.52(13) ? ? no S2Q As1Q Cl1Q 101.08(14) ? ? no S1Q As1Q Cl1Q 99.29(14) ? ? no C1Q S1Q As1Q 100.7(3) ? ? no C6Q S2Q As1Q 102.8(2) ? ? no C6Q C1Q C2Q 119.1(6) ? ? no C6Q C1Q S1Q 122.4(5) ? ? no C2Q C1Q S1Q 118.3(5) ? ? no C3Q C2Q C1Q 119.6(7) ? ? no C3Q C2Q H2Q 120.2 ? ? no C1Q C2Q H2Q 120.2 ? ? no C2Q C3Q C4Q 121.1(8) ? ? no C2Q C3Q H3Q 119.5 ? ? no C4Q C3Q H3Q 119.5 ? ? no C5Q C4Q C3Q 119.2(8) ? ? no C5Q C4Q H4Q 120.4 ? ? no C3Q C4Q H4Q 120.4 ? ? no C4Q C5Q C6Q 120.8(7) ? ? no C4Q C5Q H5Q 119.6 ? ? no C6Q C5Q H5Q 119.6 ? ? no C5Q C6Q C1Q 120.1(6) ? ? no C5Q C6Q S2Q 120.2(6) ? ? no C1Q C6Q S2Q 119.6(5) ? ? no 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 -17.4(4) ? ? ? ? no Cl1A As1A S1A C1A 82.9(4) ? ? ? ? no S1A As1A S2A C6A 14.4(4) ? ? ? ? no Cl1A As1A S2A C6A -86.6(4) ? ? ? ? no As1A S1A C1A C2A -166.2(8) ? ? ? ? no As1A S1A C1A C6A 17.9(9) ? ? ? ? no C6A C1A C2A C3A 0.7(15) ? ? ? ? no S1A C1A C2A C3A -175.2(7) ? ? ? ? no C1A C2A C3A C4A -0.8(14) ? ? ? ? no C2A C3A C4A C5A -1.0(14) ? ? ? ? no C3A C4A C5A C6A 2.9(14) ? ? ? ? no C4A C5A C6A C1A -2.9(15) ? ? ? ? no C4A C5A C6A S2A -178.3(8) ? ? ? ? no C2A C1A C6A C5A 1.1(15) ? ? ? ? no S1A C1A C6A C5A 177.0(8) ? ? ? ? no C2A C1A C6A S2A 176.5(8) ? ? ? ? no S1A C1A C6A S2A -7.6(12) ? ? ? ? no As1A S2A C6A C5A 168.1(7) ? ? ? ? no As1A S2A C6A C1A -7.3(9) ? ? ? ? no S2B As1B S1B C1B -11.2(3) ? ? ? ? no Cl1B As1B S1B C1B 89.1(3) ? ? ? ? no S1B As1B S2B C6B 11.0(3) ? ? ? ? no Cl1B As1B S2B C6B -90.0(4) ? ? ? ? no As1B S1B C1B C6B 8.9(9) ? ? ? ? no As1B S1B C1B C2B -171.1(7) ? ? ? ? no C6B C1B C2B C3B 1.8(15) ? ? ? ? no S1B C1B C2B C3B -178.2(8) ? ? ? ? no C1B C2B C3B C4B -0.1(15) ? ? ? ? no C2B C3B C4B C5B -2.4(15) ? ? ? ? no C3B C4B C5B C6B 3.1(14) ? ? ? ? no C2B C1B C6B C5B -1.1(15) ? ? ? ? no S1B C1B C6B C5B 178.9(7) ? ? ? ? no C2B C1B C6B S2B -180.0(8) ? ? ? ? no S1B C1B C6B S2B 0.0(12) ? ? ? ? no C4B C5B C6B C1B -1.4(14) ? ? ? ? no C4B C5B C6B S2B 177.6(7) ? ? ? ? no As1B S2B C6B C1B -8.8(9) ? ? ? ? no As1B S2B C6B C5B 172.3(7) ? ? ? ? no S2C As1C S1C C1C 11.2(4) ? ? ? ? no Cl1C As1C S1C C1C -90.8(4) ? ? ? ? no S1C As1C S2C C6C -10.3(4) ? ? ? ? no Cl1C As1C S2C C6C 90.3(4) ? ? ? ? no As1C S1C C1C C6C -10.3(10) ? ? ? ? no As1C S1C C1C C2C 170.0(9) ? ? ? ? no C6C C1C C2C C3C -3.9(17) ? ? ? ? no S1C C1C C2C C3C 175.9(8) ? ? ? ? no C1C C2C C3C C4C 1.4(17) ? ? ? ? no C2C C3C C4C C5C 1.2(17) ? ? ? ? no C3C C4C C5C C6C -1.4(17) ? ? ? ? no C2C C1C C6C C5C 3.7(16) ? ? ? ? no S1C C1C C6C C5C -176.1(8) ? ? ? ? no C2C C1C C6C S2C -177.8(9) ? ? ? ? no S1C C1C C6C S2C 2.5(14) ? ? ? ? no C4C C5C C6C C1C -1.1(17) ? ? ? ? no C4C C5C C6C S2C -179.6(9) ? ? ? ? no As1C S2C C6C C1C 6.9(10) ? ? ? ? no As1C S2C C6C C5C -174.5(8) ? ? ? ? no S2D As1D S1D C1D -6.9(3) ? ? ? ? no Cl1D As1D S1D C1D 94.2(3) ? ? ? ? no S1D As1D S2D C6D 5.8(4) ? ? ? ? no Cl1D As1D S2D C6D -95.8(4) ? ? ? ? no As1D S1D C1D C2D -172.9(7) ? ? ? ? no As1D S1D C1D C6D 7.1(8) ? ? ? ? no C6D C1D C2D C3D 2.4(13) ? ? ? ? no S1D C1D C2D C3D -177.6(7) ? ? ? ? no C1D C2D C3D C4D 1.7(14) ? ? ? ? no C2D C3D C4D C5D -3.3(17) ? ? ? ? no C3D C4D C5D C6D 0.8(18) ? ? ? ? no C4D C5D C6D C1D 3.2(17) ? ? ? ? no C4D C5D C6D S2D -178.8(10) ? ? ? ? no C2D C1D C6D C5D -4.8(15) ? ? ? ? no S1D C1D C6D C5D 175.2(8) ? ? ? ? no C2D C1D C6D S2D 177.2(7) ? ? ? ? no S1D C1D C6D S2D -2.8(12) ? ? ? ? no As1D S2D C6D C5D 178.9(9) ? ? ? ? no As1D S2D C6D C1D -3.1(9) ? ? ? ? no S2E As1E S1E C1E 10.8(4) ? ? ? ? no Cl1E As1E S1E C1E -89.7(4) ? ? ? ? no S1E As1E S2E C6E -10.8(4) ? ? ? ? no Cl1E As1E S2E C6E 90.6(4) ? ? ? ? no As1E S1E C1E C6E -8.5(10) ? ? ? ? no As1E S1E C1E C2E 173.0(9) ? ? ? ? no C6E C1E C2E C3E -1.5(18) ? ? ? ? no S1E C1E C2E C3E 177.1(9) ? ? ? ? no C1E C2E C3E C4E 0.9(18) ? ? ? ? no C2E C3E C4E C5E -0.1(18) ? ? ? ? no C3E C4E C5E C6E -0.2(16) ? ? ? ? no C2E C1E C6E C5E 1.2(17) ? ? ? ? no S1E C1E C6E C5E -177.3(8) ? ? ? ? no C2E C1E C6E S2E 178.2(9) ? ? ? ? no S1E C1E C6E S2E -0.3(14) ? ? ? ? no C4E C5E C6E C1E -0.3(16) ? ? ? ? no C4E C5E C6E S2E -177.4(8) ? ? ? ? no As1E S2E C6E C1E 8.9(10) ? ? ? ? no As1E S2E C6E C5E -174.1(8) ? ? ? ? no S2F As1F S1F C1F -12.3(4) ? ? ? ? no Cl1F As1F S1F C1F 88.1(4) ? ? ? ? no S1F As1F S2F C6F 11.1(4) ? ? ? ? no Cl1F As1F S2F C6F -89.2(4) ? ? ? ? no As1F S1F C1F C2F -168.5(9) ? ? ? ? no As1F S1F C1F C6F 11.9(10) ? ? ? ? no C6F C1F C2F C3F 4.2(17) ? ? ? ? no S1F C1F C2F C3F -175.5(9) ? ? ? ? no C1F C2F C3F C4F -2.4(18) ? ? ? ? no C2F C3F C4F C5F -0.3(17) ? ? ? ? no C3F C4F C5F C6F 1.1(16) ? ? ? ? no C4F C5F C6F C1F 0.8(16) ? ? ? ? no C4F C5F C6F S2F -179.3(8) ? ? ? ? no C2F C1F C6F C5F -3.4(16) ? ? ? ? no S1F C1F C6F C5F 176.3(8) ? ? ? ? no C2F C1F C6F S2F 176.8(9) ? ? ? ? no S1F C1F C6F S2F -3.5(13) ? ? ? ? no As1F S2F C6F C5F 173.3(8) ? ? ? ? no As1F S2F C6F C1F -6.9(10) ? ? ? ? no S2G As1G S1G C1G 16.5(4) ? ? ? ? no Cl1G As1G S1G C1G -83.4(4) ? ? ? ? no S1G As1G S2G C6G -14.5(4) ? ? ? ? no Cl1G As1G S2G C6G 87.5(4) ? ? ? ? no As1G S1G C1G C6G -15.9(9) ? ? ? ? no As1G S1G C1G C2G 167.1(8) ? ? ? ? no C6G C1G C2G C3G -0.6(16) ? ? ? ? no S1G C1G C2G C3G 176.3(8) ? ? ? ? no C1G C2G C3G C4G 0.8(16) ? ? ? ? no C2G C3G C4G C5G 1.1(17) ? ? ? ? no C3G C4G C5G C6G -3.2(18) ? ? ? ? no C4G C5G C6G C1G 3.3(17) ? ? ? ? no C4G C5G C6G S2G 180.0(10) ? ? ? ? no C2G C1G C6G C5G -1.4(17) ? ? ? ? no S1G C1G C6G C5G -178.4(9) ? ? ? ? no C2G C1G C6G S2G -178.0(8) ? ? ? ? no S1G C1G C6G S2G 5.1(14) ? ? ? ? no As1G S2G C6G C5G -167.8(9) ? ? ? ? no As1G S2G C6G C1G 8.8(10) ? ? ? ? no S2H As1H S1H C1H -16.3(4) ? ? ? ? no Cl1H As1H S1H C1H 84.7(4) ? ? ? ? no S1H As1H S2H C6H 15.6(4) ? ? ? ? no Cl1H As1H S2H C6H -86.4(4) ? ? ? ? no As1H S1H C1H C6H 14.1(9) ? ? ? ? no As1H S1H C1H C2H -169.1(8) ? ? ? ? no C6H C1H C2H C3H 0.8(17) ? ? ? ? no S1H C1H C2H C3H -176.1(8) ? ? ? ? no C1H C2H C3H C4H -1.2(17) ? ? ? ? no C2H C3H C4H C5H 1.4(18) ? ? ? ? no C3H C4H C5H C6H -1.3(19) ? ? ? ? no C2H C1H C6H C5H -0.7(17) ? ? ? ? no S1H C1H C6H C5H 176.2(9) ? ? ? ? no C2H C1H C6H S2H -178.9(8) ? ? ? ? no S1H C1H C6H S2H -2.0(13) ? ? ? ? no C4H C5H C6H C1H 1.0(18) ? ? ? ? no C4H C5H C6H S2H 179.2(10) ? ? ? ? no As1H S2H C6H C1H -11.4(10) ? ? ? ? no As1H S2H C6H C5H 170.4(9) ? ? ? ? no S2I As1I S1I C1I 13.0(4) ? ? ? ? no Cl1I As1I S1I C1I -87.4(4) ? ? ? ? no S1I As1I S2I C6I -11.3(4) ? ? ? ? no Cl1I As1I S2I C6I 89.5(4) ? ? ? ? no As1I S1I C1I C2I 169.8(9) ? ? ? ? no As1I S1I C1I C6I -12.9(10) ? ? ? ? no C6I C1I C2I C3I -2.1(18) ? ? ? ? no S1I C1I C2I C3I 175.2(9) ? ? ? ? no C1I C2I C3I C4I -0.4(18) ? ? ? ? no C2I C3I C4I C5I 2.5(18) ? ? ? ? no C3I C4I C5I C6I -2.1(17) ? ? ? ? no C4I C5I C6I C1I -0.4(17) ? ? ? ? no C4I C5I C6I S2I -179.6(9) ? ? ? ? no C2I C1I C6I C5I 2.6(17) ? ? ? ? no S1I C1I C6I C5I -174.7(9) ? ? ? ? no C2I C1I C6I S2I -178.3(9) ? ? ? ? no S1I C1I C6I S2I 4.4(14) ? ? ? ? no As1I S2I C6I C5I -174.3(8) ? ? ? ? no As1I S2I C6I C1I 6.6(10) ? ? ? ? no S2J As1J S1J C1J -10.1(4) ? ? ? ? no Cl1J As1J S1J C1J 90.9(4) ? ? ? ? no S1J As1J S2J C6J 10.0(4) ? ? ? ? no Cl1J As1J S2J C6J -91.8(4) ? ? ? ? no As1J S1J C1J C2J -173.3(8) ? ? ? ? no As1J S1J C1J C6J 8.2(9) ? ? ? ? no C6J C1J C2J C3J 0.0(17) ? ? ? ? no S1J C1J C2J C3J -178.5(8) ? ? ? ? no C1J C2J C3J C4J 1.2(17) ? ? ? ? no C2J C3J C4J C5J -2.5(17) ? ? ? ? no C3J C4J C5J C6J 2.7(16) ? ? ? ? no C2J C1J C6J C5J 0.2(16) ? ? ? ? no S1J C1J C6J C5J 178.6(8) ? ? ? ? no C2J C1J C6J S2J -178.6(8) ? ? ? ? no S1J C1J C6J S2J -0.1(13) ? ? ? ? no C4J C5J C6J C1J -1.5(16) ? ? ? ? no C4J C5J C6J S2J 177.3(8) ? ? ? ? no As1J S2J C6J C1J -7.9(9) ? ? ? ? no As1J S2J C6J C5J 173.4(8) ? ? ? ? no S2K As1K S1K C1K 11.7(3) ? ? ? ? no Cl1K As1K S1K C1K -89.5(3) ? ? ? ? no S1K As1K S2K C6K -9.8(4) ? ? ? ? no Cl1K As1K S2K C6K 94.1(4) ? ? ? ? no As1K S1K C1K C2K 173.5(7) ? ? ? ? no As1K S1K C1K C6K -12.0(8) ? ? ? ? no C6K C1K C2K C3K 0.0(14) ? ? ? ? no S1K C1K C2K C3K 174.4(7) ? ? ? ? no C1K C2K C3K C4K 0.6(14) ? ? ? ? no C2K C3K C4K C5K -1.7(16) ? ? ? ? no C3K C4K C5K C6K 2.2(17) ? ? ? ? no C4K C5K C6K C1K -1.5(16) ? ? ? ? no C4K C5K C6K S2K 179.7(9) ? ? ? ? no C2K C1K C6K C5K 0.4(15) ? ? ? ? no S1K C1K C6K C5K -173.9(8) ? ? ? ? no C2K C1K C6K S2K 179.2(7) ? ? ? ? no S1K C1K C6K S2K 4.8(12) ? ? ? ? no As1K S2K C6K C5K -176.2(8) ? ? ? ? no As1K S2K C6K C1K 5.1(9) ? ? ? ? no S2L As1L S1L C1L -13.5(4) ? ? ? ? no Cl1L As1L S1L C1L 87.4(4) ? ? ? ? no S1L As1L S2L C6L 10.9(4) ? ? ? ? no Cl1L As1L S2L C6L -90.3(4) ? ? ? ? no As1L S1L C1L C2L -171.7(9) ? ? ? ? no As1L S1L C1L C6L 14.5(10) ? ? ? ? no C6L C1L C2L C3L -1.9(19) ? ? ? ? no S1L C1L C2L C3L -175.8(9) ? ? ? ? no C1L C2L C3L C4L 2.4(19) ? ? ? ? no C2L C3L C4L C5L -0.8(18) ? ? ? ? no C3L C4L C5L C6L -1.2(17) ? ? ? ? no C4L C5L C6L C1L 1.6(17) ? ? ? ? no C4L C5L C6L S2L -178.0(9) ? ? ? ? no C2L C1L C6L C5L -0.1(18) ? ? ? ? no S1L C1L C6L C5L 173.7(9) ? ? ? ? no C2L C1L C6L S2L 179.5(10) ? ? ? ? no S1L C1L C6L S2L -6.7(14) ? ? ? ? no As1L S2L C6L C5L 174.5(9) ? ? ? ? no As1L S2L C6L C1L -5.0(11) ? ? ? ? no S2M As1M S1M C1M 13.8(3) ? ? ? ? no Cl1M As1M S1M C1M -87.8(4) ? ? ? ? no S1M As1M S2M C6M -12.7(4) ? ? ? ? no Cl1M As1M S2M C6M 88.3(4) ? ? ? ? no As1M S1M C1M C6M -12.5(9) ? ? ? ? no As1M S1M C1M C2M 168.6(8) ? ? ? ? no C6M C1M C2M C3M -2.0(16) ? ? ? ? no S1M C1M C2M C3M 176.9(8) ? ? ? ? no C1M C2M C3M C4M -0.8(16) ? ? ? ? no C2M C3M C4M C5M 3.3(16) ? ? ? ? no C3M C4M C5M C6M -3.0(16) ? ? ? ? no C2M C1M C6M C5M 2.3(15) ? ? ? ? no S1M C1M C6M C5M -176.6(8) ? ? ? ? no C2M C1M C6M S2M -178.2(8) ? ? ? ? no S1M C1M C6M S2M 3.0(13) ? ? ? ? no C4M C5M C6M C1M 0.2(15) ? ? ? ? no C4M C5M C6M S2M -179.3(8) ? ? ? ? no As1M S2M C6M C1M 8.6(9) ? ? ? ? no As1M S2M C6M C5M -171.8(8) ? ? ? ? no S2N As1N S1N C1N -18.4(4) ? ? ? ? no Cl1N As1N S1N C1N 81.7(4) ? ? ? ? no S1N As1N S2N C6N 16.9(4) ? ? ? ? no Cl1N As1N S2N C6N -84.9(4) ? ? ? ? no As1N S1N C1N C2N -168.3(8) ? ? ? ? no As1N S1N C1N C6N 16.6(9) ? ? ? ? no C6N C1N C2N C3N 0.2(15) ? ? ? ? no S1N C1N C2N C3N -174.9(8) ? ? ? ? no C1N C2N C3N C4N 0.1(14) ? ? ? ? no C2N C3N C4N C5N 0.0(15) ? ? ? ? no C3N C4N C5N C6N -0.3(16) ? ? ? ? no C4N C5N C6N C1N 0.5(16) ? ? ? ? no C4N C5N C6N S2N 178.8(8) ? ? ? ? no C2N C1N C6N C5N -0.5(16) ? ? ? ? no S1N C1N C6N C5N 174.6(8) ? ? ? ? no C2N C1N C6N S2N -178.7(8) ? ? ? ? no S1N C1N C6N S2N -3.6(13) ? ? ? ? no As1N S2N C6N C5N 170.3(8) ? ? ? ? no As1N S2N C6N C1N -11.4(10) ? ? ? ? no S2O As1O S1O C1O 15.1(4) ? ? ? ? no Cl1O As1O S1O C1O -85.5(4) ? ? ? ? no S1O As1O S2O C6O -13.9(3) ? ? ? ? no Cl1O As1O S2O C6O 86.5(4) ? ? ? ? no As1O S1O C1O C2O 168.1(8) ? ? ? ? no As1O S1O C1O C6O -13.8(9) ? ? ? ? no C6O C1O C2O C3O -3.8(15) ? ? ? ? no S1O C1O C2O C3O 174.3(8) ? ? ? ? no C1O C2O C3O C4O 2.7(15) ? ? ? ? no C2O C3O C4O C5O -1.5(15) ? ? ? ? no C3O C4O C5O C6O 1.5(14) ? ? ? ? no C4O C5O C6O C1O -2.8(15) ? ? ? ? no C4O C5O C6O S2O 179.7(7) ? ? ? ? no C2O C1O C6O C5O 3.9(15) ? ? ? ? no S1O C1O C6O C5O -174.2(8) ? ? ? ? no C2O C1O C6O S2O -178.7(8) ? ? ? ? no S1O C1O C6O S2O 3.2(12) ? ? ? ? no As1O S2O C6O C5O -173.1(7) ? ? ? ? no As1O S2O C6O C1O 9.4(9) ? ? ? ? no S2P As1P S1P C1P -12.4(4) ? ? ? ? no Cl1P As1P S1P C1P 87.9(4) ? ? ? ? no S1P As1P S2P C6P 10.6(4) ? ? ? ? no Cl1P As1P S2P C6P -92.1(4) ? ? ? ? no As1P S1P C1P C6P 12.6(10) ? ? ? ? no As1P S1P C1P C2P -171.5(8) ? ? ? ? no C6P C1P C2P C3P 0.1(16) ? ? ? ? no S1P C1P C2P C3P -176.0(8) ? ? ? ? no C1P C2P C3P C4P -0.8(17) ? ? ? ? no C2P C3P C4P C5P -0.6(17) ? ? ? ? no C3P C4P C5P C6P 2.7(15) ? ? ? ? no C2P C1P C6P C5P 2.1(16) ? ? ? ? no S1P C1P C6P C5P 177.9(8) ? ? ? ? no C2P C1P C6P S2P 179.5(8) ? ? ? ? no S1P C1P C6P S2P -4.7(13) ? ? ? ? no C4P C5P C6P C1P -3.4(15) ? ? ? ? no C4P C5P C6P S2P 179.2(8) ? ? ? ? no As1P S2P C6P C1P -5.9(9) ? ? ? ? no As1P S2P C6P C5P 171.5(7) ? ? ? ? no S2Q As1Q S1Q C1Q 8.5(3) ? ? ? ? no Cl1Q As1Q S1Q C1Q -93.4(3) ? ? ? ? no S1Q As1Q S2Q C6Q -6.4(4) ? ? ? ? no Cl1Q As1Q S2Q C6Q 93.8(4) ? ? ? ? no As1Q S1Q C1Q C6Q -10.1(9) ? ? ? ? no As1Q S1Q C1Q C2Q 175.2(7) ? ? ? ? no C6Q C1Q C2Q C3Q 0.6(15) ? ? ? ? no S1Q C1Q C2Q C3Q 175.5(7) ? ? ? ? no C1Q C2Q C3Q C4Q 1.0(16) ? ? ? ? no C2Q C3Q C4Q C5Q -1.1(17) ? ? ? ? no C3Q C4Q C5Q C6Q -0.4(18) ? ? ? ? no C4Q C5Q C6Q C1Q 2.0(17) ? ? ? ? no C4Q C5Q C6Q S2Q 179.3(9) ? ? ? ? no C2Q C1Q C6Q C5Q -2.1(16) ? ? ? ? no S1Q C1Q C6Q C5Q -176.8(8) ? ? ? ? no C2Q C1Q C6Q S2Q -179.4(8) ? ? ? ? no S1Q C1Q C6Q S2Q 6.0(13) ? ? ? ? no As1Q S2Q C6Q C5Q -175.4(9) ? ? ? ? no As1Q S2Q C6Q C1Q 1.9(9) ? ? ? ? no _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 1.740 _refine_diff_density_min -1.572 _refine_diff_density_rms 0.127 data_ApproxII _journal_date_recd_electronic 2012-11-15 _journal_date_from_coeditor 2013-06-28 _journal_date_accepted 2013-06-28 _journal_date_printers_first 2013-06-28 _journal_date_proofs_out 2013-07-12 _journal_date_proofs_in 2013-07-21 _journal_coeditor_code SN5121 _journal_paper_doi https://doi.org/10.1107/S205251921301782X _journal_paper_category FA _journal_techeditor_code B131782 _iucr_compatibility_tag ACTA95 _journal_coden_ASTM ASBSDK _journal_coden_Cambridge 622 _journal_name_full 'Acta Crystallographica, Section B' _journal_year 2013 _journal_volume 69 _journal_issue 05 _journal_page_first 496 _journal_page_last 508 _audit_creation_method 'SHELXL-97 and CPBrock' _chemical_name_systematic 2-chloro-benzo-1,3,2-dithiarsole _chemical_formula_moiety 'C6 H4 As Cl S2' _chemical_formula_sum 'C6 H4 As Cl S2' _chemical_formula_weight 250.58 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' 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' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _space_group_crystal_system triclinic _space_group_name_H-M_alt 'P -1' _space_group_IT_number 2 _space_group_name_Hall '-P 1' loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 'x, y, z' 2 '-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 34 _cell_measurement_temperature 90(2) _cell_measurement_reflns_used 25156 _cell_measurement_theta_min 1.00 _cell_measurement_theta_max 25.35 _exptl_crystal_type_of_structure cryst _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.18 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.10 _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 0.47 _exptl_absorpt_correction_T_max 0.64 _exptl_absorpt_process_details 'Scalepack (Otwinowski & Minor, 2006)' _diffrn_ambient_temperature 90(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Nonius KappaCCD diffractometer' _diffrn_measurement_method '\w scans at fixed \c = 55\%' _diffrn_detector_area_resol_mean 18 _diffrn_reflns_number 112671 _diffrn_reflns_av_R_equivalents 0.078 _diffrn_reflns_av_unetI/netI 0.080 _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 8774 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'COLLECT (Nonius, 1999)' _computing_cell_refinement 'DENZO-SMN (Nonius, 1999)' _computing_data_reduction 'DENZO-SMN (Nonius, 1999)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'Mercury (Macrae et al., 2008)' _computing_publication_material 'SHELX-97 and local procedures' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors 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/[\s^2^(Fo^2^)+(0.0200P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/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_number_reflns 24396 _refine_ls_number_parameters 859 _refine_ls_number_restraints 3978 _refine_ls_R_factor_all 0.1456 _refine_ls_R_factor_gt 0.0408 _refine_ls_wR_factor_ref 0.1045 _refine_ls_wR_factor_gt 0.0785 _refine_ls_goodness_of_fit_ref 1.037 _refine_ls_restrained_S_all 0.994 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 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_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_disorder_assembly _atom_site_disorder_group As5 As 0.59509(14) 0.91191(7) 0.01264(5) 0.0185(4) Uani 1 1 d D U ? ? Cl5 Cl 0.6398(4) 0.99072(16) -0.05341(12) 0.0270(10) Uani 1 1 d D U ? ? S5 S 0.7475(3) 0.83885(13) 0.00927(11) 0.02038(18) Uani 1 1 d D U ? ? S22 S 0.6381(3) 0.94228(14) 0.07964(9) 0.01895(17) Uani 1 1 d D U ? ? C39 C 0.8269(6) 0.8569(4) 0.0509(3) 0.0163(6) Uani 1 1 d D U ? ? C73 C 0.9356(7) 0.8242(4) 0.0542(3) 0.0223(7) Uani 1 1 d D U ? ? H73 H 0.9676 0.7945 0.0327 0.027 Uiso 1 1 calc R ? ? ? C22 C 0.9978(8) 0.8346(4) 0.0883(4) 0.0244(7) Uani 1 1 d D U ? ? H22 H 1.0731 0.8126 0.0900 0.029 Uiso 1 1 calc R ? ? ? C90 C 0.9506(7) 0.8771(4) 0.1205(4) 0.0241(7) Uani 1 1 d D U ? ? H90 H 0.9929 0.8834 0.1447 0.029 Uiso 1 1 calc R ? ? ? C5 C 0.8417(7) 0.9106(4) 0.1173(4) 0.0212(6) Uani 1 1 d D U ? ? H5 H 0.8107 0.9402 0.1390 0.025 Uiso 1 1 calc R ? ? ? C56 C 0.7774(6) 0.9011(4) 0.0827(3) 0.0151(5) Uani 1 1 d D U ? ? As6 As 0.54967(15) 0.74233(7) 0.93228(6) 0.0203(4) Uani 1 1 d D U ? ? Cl6 Cl 0.5785(3) 0.84339(14) 0.91215(12) 0.0171(9) Uani 1 1 d D U ? ? S6 S 0.7169(2) 0.69149(12) 0.90380(9) 0.01900(12) Uani 1 1 d D U ? ? S23 S 0.5806(2) 0.71480(13) 1.01279(9) 0.01754(11) Uani 1 1 d D U ? ? C40 C 0.7871(5) 0.6790(4) 0.9587(2) 0.0140(4) Uani 1 1 d D U ? ? C74 C 0.9031(6) 0.6573(4) 0.9545(3) 0.0193(4) Uani 1 1 d D U ? ? H74 H 0.9440 0.6516 0.9217 0.023 Uiso 1 1 calc R ? ? ? C23 C 0.9580(7) 0.6442(5) 0.9974(3) 0.0211(4) Uani 1 1 d D U ? ? H23 H 1.0368 0.6293 0.9945 0.025 Uiso 1 1 calc R ? ? ? C91 C 0.8983(7) 0.6526(5) 1.0448(3) 0.0215(4) Uani 1 1 d D U ? ? H91 H 0.9366 0.6437 1.0745 0.026 Uiso 1 1 calc R ? ? ? C6 C 0.7836(7) 0.6737(4) 1.0497(3) 0.0176(4) Uani 1 1 d D U ? ? H6 H 0.7433 0.6786 1.0828 0.021 Uiso 1 1 calc R ? ? ? C57 C 0.7271(5) 0.6877(5) 1.0064(3) 0.0148(4) Uani 1 1 d D U ? ? As16 As 0.95426(15) 0.97473(7) 0.35516(6) 0.0288(4) Uani 1 1 d D U ? ? Cl16 Cl 0.9915(4) 1.07264(15) 0.32118(12) 0.0253(9) Uani 1 1 d D U ? ? S16 S 1.1163(2) 0.91650(12) 0.33093(9) 0.0322(3) Uani 1 1 d D U ? ? S33 S 0.9915(2) 0.96353(11) 0.43515(8) 0.0248(2) Uani 1 1 d D U ? ? C50 C 1.1905(5) 0.9095(4) 0.3832(2) 0.0210(6) Uani 1 1 d D U ? ? C84 C 1.3057(6) 0.8841(4) 0.3781(3) 0.0293(8) Uani 1 1 d D U ? ? H84 H 1.3429 0.8724 0.3464 0.035 Uiso 1 1 calc R ? ? ? C33 C 1.3639(7) 0.8764(5) 0.4193(3) 0.0264(7) Uani 1 1 d D U ? ? H33 H 1.4422 0.8599 0.4161 0.032 Uiso 1 1 calc R ? ? ? C101 C 1.3087(7) 0.8925(4) 0.4653(3) 0.0228(6) Uani 1 1 d D U ? ? H101 H 1.3484 0.8838 0.4945 0.027 Uiso 1 1 calc R ? ? ? C16 C 1.1973(6) 0.9209(4) 0.4698(3) 0.0220(7) Uani 1 1 d D U ? ? H16 H 1.1620 0.9347 0.5009 0.026 Uiso 1 1 calc R ? ? ? C67 C 1.1366(5) 0.9294(4) 0.4282(3) 0.0190(6) Uani 1 1 d D U ? ? As1 As 0.85961(14) 0.62016(7) 0.22000(5) 0.0208(4) Uani 1 1 d D U ? ? Cl1 Cl 0.8798(4) 0.71498(16) 0.16939(12) 0.0274(10) Uani 1 1 d D U ? ? S1 S 1.0369(3) 0.56919(13) 0.21137(10) 0.0322(3) Uani 1 1 d D U ? ? S18 S 0.8679(3) 0.63592(13) 0.29768(10) 0.0248(2) Uani 1 1 d D U ? ? C35 C 1.0851(6) 0.5841(5) 0.2654(3) 0.0210(6) Uani 1 1 d D U ? ? C69 C 1.1993(7) 0.5663(5) 0.2710(3) 0.0293(8) Uani 1 1 d D U ? ? H69 H 1.2509 0.5496 0.2444 0.035 Uiso 1 1 calc R ? ? ? C18 C 1.2372(8) 0.5730(5) 0.3149(3) 0.0264(7) Uani 1 1 d D U ? ? H18 H 1.3145 0.5591 0.3188 0.032 Uiso 1 1 calc R ? ? ? C86 C 1.1649(8) 0.5993(5) 0.3533(4) 0.0228(6) Uani 1 1 d D U ? ? H86 H 1.1917 0.6036 0.3834 0.027 Uiso 1 1 calc R ? ? ? C1 C 1.0530(7) 0.6191(5) 0.3469(3) 0.0220(7) Uani 1 1 d D U ? ? H1 H 1.0029 0.6388 0.3723 0.026 Uiso 1 1 calc R ? ? ? C52 C 1.0123(6) 0.6109(5) 0.3040(3) 0.0190(6) Uani 1 1 d D U ? ? As2 As 0.76733(14) 0.44033(7) 0.19459(5) 0.0145(4) Uani 1 1 d D U ? ? Cl2 Cl 0.8146(4) 0.52448(15) 0.13493(12) 0.0252(9) Uani 1 1 d D U ? ? S2 S 0.9185(3) 0.36751(13) 0.18330(10) 0.02038(18) Uani 1 1 d D U ? ? S19 S 0.8171(3) 0.45820(13) 0.26455(10) 0.01895(17) Uani 1 1 d D U ? ? C36 C 1.0010(6) 0.3777(5) 0.2266(3) 0.0163(6) Uani 1 1 d D U ? ? C70 C 1.1118(7) 0.3445(5) 0.2254(3) 0.0223(7) Uani 1 1 d D U ? ? H70 H 1.1421 0.3191 0.2003 0.027 Uiso 1 1 calc R ? ? ? C19 C 1.1766(8) 0.3491(5) 0.2613(4) 0.0244(7) Uani 1 1 d D U ? ? H19 H 1.2517 0.3264 0.2610 0.029 Uiso 1 1 calc R ? ? ? C87 C 1.1333(8) 0.3860(5) 0.2972(4) 0.0241(7) Uani 1 1 d D U ? ? H87 H 1.1784 0.3878 0.3221 0.029 Uiso 1 1 calc R ? ? ? C2 C 1.0248(7) 0.4208(4) 0.2980(3) 0.0212(6) Uani 1 1 d D U ? ? H2 H 0.9965 0.4473 0.3225 0.025 Uiso 1 1 calc R ? ? ? C53 C 0.9580(6) 0.4164(4) 0.2625(3) 0.0151(5) Uani 1 1 d D U ? ? As3 As 0.73108(15) 0.27698(7) 0.09817(5) 0.0154(4) Uani 1 1 d D U ? ? Cl3 Cl 0.7539(4) 0.37889(15) 0.08728(12) 0.0175(9) Uani 1 1 d D U ? ? S3 S 0.9010(3) 0.23054(15) 0.07097(11) 0.01900(12) Uani 1 1 d D U ? ? S20 S 0.7558(3) 0.24419(16) 0.18081(11) 0.01754(11) Uani 1 1 d D U ? ? C37 C 0.9672(6) 0.2174(5) 0.1272(3) 0.0140(4) Uani 1 1 d D U ? ? C71 C 1.0832(6) 0.1998(5) 0.1237(3) 0.0193(4) Uani 1 1 d D U ? ? H71 H 1.1268 0.1976 0.0909 0.023 Uiso 1 1 calc R ? ? ? C20 C 1.1346(7) 0.1854(4) 0.1680(3) 0.0211(4) Uani 1 1 d D U ? ? H20 H 1.2138 0.1728 0.1658 0.025 Uiso 1 1 calc R ? ? ? C88 C 1.0705(7) 0.1894(5) 0.2160(3) 0.0215(4) Uani 1 1 d D U ? ? H88 H 1.1064 0.1796 0.2466 0.026 Uiso 1 1 calc R ? ? ? C3 C 0.9556(7) 0.2075(5) 0.2196(3) 0.0176(4) Uani 1 1 d D U ? ? H3 H 0.9125 0.2103 0.2525 0.021 Uiso 1 1 calc R ? ? ? C54 C 0.9025(5) 0.2215(5) 0.1751(3) 0.0148(4) Uani 1 1 d D U ? ? As4 As 0.68744(15) 0.09968(7) 0.03255(5) 0.0173(4) Uani 1 1 d D U ? ? Cl4 Cl 0.6955(4) 0.20303(15) 0.00038(13) 0.0222(9) Uani 1 1 d D U ? ? S4 S 0.8666(3) 0.05616(13) 0.01932(9) 0.01900(12) Uani 1 1 d D U ? ? S21 S 0.6939(3) 0.09503(15) 0.11649(11) 0.01754(11) Uani 1 1 d D U ? ? C38 C 0.9148(6) 0.0613(5) 0.0764(3) 0.0140(4) Uani 1 1 d D U ? ? C72 C 1.0292(7) 0.0465(5) 0.0796(3) 0.0193(4) Uani 1 1 d D U ? ? H72 H 1.0808 0.0371 0.0503 0.023 Uiso 1 1 calc R ? ? ? C21 C 1.0672(8) 0.0456(5) 0.1249(3) 0.0211(4) Uani 1 1 d D U ? ? H21 H 1.1456 0.0363 0.1267 0.025 Uiso 1 1 calc R ? ? ? C89 C 0.9929(7) 0.0582(5) 0.1687(3) 0.0215(4) Uani 1 1 d D U ? ? H89 H 1.0204 0.0560 0.2004 0.026 Uiso 1 1 calc R ? ? ? C4 C 0.8789(7) 0.0737(5) 0.1657(3) 0.0176(4) Uani 1 1 d D U ? ? H4 H 0.8278 0.0833 0.1952 0.021 Uiso 1 1 calc R ? ? ? C55 C 0.8393(5) 0.0754(5) 0.1195(3) 0.0148(4) Uani 1 1 d D U ? ? As7 As 0.50981(15) 0.57428(7) 0.85167(5) 0.0157(4) Uani 1 1 d D U ? ? Cl7 Cl 0.5156(4) 0.67865(15) 0.83021(13) 0.0204(9) Uani 1 1 d D U ? ? S7 S 0.6894(3) 0.53417(15) 0.83349(11) 0.01900(12) Uani 1 1 d D U ? ? S24 S 0.5193(3) 0.55660(14) 0.93618(10) 0.01754(11) Uani 1 1 d D U ? ? C41 C 0.7397(6) 0.5303(5) 0.8924(3) 0.0140(4) Uani 1 1 d D U ? ? C75 C 0.8545(7) 0.5175(5) 0.8951(3) 0.0193(4) Uani 1 1 d D U ? ? H75 H 0.9060 0.5147 0.8644 0.023 Uiso 1 1 calc R ? ? ? C24 C 0.8939(7) 0.5087(5) 0.9426(3) 0.0211(4) Uani 1 1 d D U ? ? H24 H 0.9722 0.4978 0.9445 0.025 Uiso 1 1 calc R ? ? ? C92 C 0.8196(7) 0.5158(5) 0.9872(3) 0.0215(4) Uani 1 1 d D U ? ? H92 H 0.8474 0.5104 1.0194 0.026 Uiso 1 1 calc R ? ? ? C7 C 0.7059(7) 0.5306(4) 0.9852(3) 0.0176(4) Uani 1 1 d D U ? ? H7 H 0.6550 0.5355 1.0157 0.021 Uiso 1 1 calc R ? ? ? C58 C 0.6663(5) 0.5383(4) 0.9378(3) 0.0148(4) Uani 1 1 d D U ? ? As10 As 0.32353(15) 0.04302(7) 0.68187(6) 0.0180(4) Uani 1 1 d D U ? ? Cl10 Cl 0.3418(4) 0.14537(15) 0.66973(13) 0.0238(9) Uani 1 1 d D U ? ? S10 S 0.4962(3) -0.00159(15) 0.65695(11) 0.01900(12) Uani 1 1 d D U ? ? S27 S 0.3447(3) 0.01269(15) 0.76536(11) 0.01754(11) Uani 1 1 d D U ? ? C44 C 0.5590(6) -0.0111(4) 0.7136(2) 0.0140(4) Uani 1 1 d D U ? ? C78 C 0.6749(6) -0.0274(4) 0.7122(3) 0.0193(4) Uani 1 1 d D U ? ? H78 H 0.7211 -0.0300 0.6800 0.023 Uiso 1 1 calc R ? ? ? C27 C 0.7229(7) -0.0398(4) 0.7576(3) 0.0211(4) Uani 1 1 d D U ? ? H27 H 0.8022 -0.0508 0.7565 0.025 Uiso 1 1 calc R ? ? ? C95 C 0.6563(7) -0.0364(4) 0.8046(3) 0.0215(4) Uani 1 1 d D U ? ? H95 H 0.6899 -0.0456 0.8357 0.026 Uiso 1 1 calc R ? ? ? C10 C 0.5417(7) -0.0198(4) 0.8065(3) 0.0176(4) Uani 1 1 d D U ? ? H10 H 0.4965 -0.0161 0.8387 0.021 Uiso 1 1 calc R ? ? ? C61 C 0.4915(5) -0.0083(5) 0.7614(3) 0.0148(4) Uani 1 1 d D U ? ? As17 As 0.91733(15) 0.80841(7) 0.26563(5) 0.0178(4) Uani 1 1 d D U ? ? Cl17 Cl 0.9292(4) 0.91208(15) 0.24970(14) 0.0247(9) Uani 1 1 d D U ? ? S17 S 1.0953(3) 0.76652(15) 0.24400(11) 0.01900(12) Uani 1 1 d D U ? ? S34 S 0.9316(3) 0.78349(13) 0.34983(10) 0.01754(11) Uani 1 1 d D U ? ? C51 C 1.1510(6) 0.7595(5) 0.3027(3) 0.0140(4) Uani 1 1 d D U ? ? C85 C 1.2666(6) 0.7474(4) 0.3031(3) 0.0193(4) Uani 1 1 d D U ? ? H85 H 1.3159 0.7460 0.2716 0.023 Uiso 1 1 calc R ? ? ? C34 C 1.3093(7) 0.7374(4) 0.3500(3) 0.0211(4) Uani 1 1 d D U ? ? H34 H 1.3881 0.7281 0.3506 0.025 Uiso 1 1 calc R ? ? ? C102 C 1.2379(7) 0.7408(4) 0.3957(3) 0.0215(4) Uani 1 1 d D U ? ? H102 H 1.2679 0.7339 0.4276 0.026 Uiso 1 1 calc R ? ? ? C17 C 1.1238(7) 0.7542(4) 0.3955(3) 0.0176(4) Uani 1 1 d D U ? ? H17 H 1.0753 0.7568 0.4271 0.021 Uiso 1 1 calc R ? ? ? C68 C 1.0791(5) 0.7642(4) 0.3491(3) 0.0148(4) Uani 1 1 d D U ? ? As8 As 0.43807(15) 0.38363(7) 0.81828(5) 0.0265(4) Uani 1 1 d D U ? ? Cl8 Cl 0.4666(4) 0.47135(16) 0.75796(12) 0.0285(10) Uani 1 1 d D U ? ? S8 S 0.6100(2) 0.32635(12) 0.81167(10) 0.0322(3) Uani 1 1 d D U ? ? S25 S 0.4570(3) 0.41144(14) 0.89030(10) 0.0248(2) Uani 1 1 d D U ? ? C42 C 0.6653(6) 0.3441(4) 0.8618(3) 0.0210(6) Uani 1 1 d D U ? ? C76 C 0.7786(6) 0.3198(4) 0.8675(3) 0.0293(8) Uani 1 1 d D U ? ? H76 H 0.8244 0.2960 0.8435 0.035 Uiso 1 1 calc R ? ? ? C25 C 0.8231(8) 0.3304(5) 0.9077(3) 0.0264(7) Uani 1 1 d D U ? ? H25 H 0.9003 0.3147 0.9111 0.032 Uiso 1 1 calc R ? ? ? C93 C 0.7558(8) 0.3639(5) 0.9437(4) 0.0228(6) Uani 1 1 d D U ? ? H93 H 0.7868 0.3702 0.9718 0.027 Uiso 1 1 calc R ? ? ? C8 C 0.6449(8) 0.3877(5) 0.9385(3) 0.0220(7) Uani 1 1 d D U ? ? H8 H 0.5994 0.4106 0.9631 0.026 Uiso 1 1 calc R ? ? ? C59 C 0.5987(6) 0.3785(5) 0.8976(3) 0.0190(6) Uani 1 1 d D U ? ? As9 As 0.35859(15) 0.20748(7) 0.77739(6) 0.0224(4) Uani 1 1 d D U ? ? Cl9 Cl 0.4030(4) 0.29814(16) 0.72830(12) 0.0320(10) Uani 1 1 d D U ? ? S9 S 0.5126(2) 0.13995(12) 0.76076(10) 0.0322(3) Uani 1 1 d D U ? ? S26 S 0.4026(3) 0.21430(13) 0.85361(10) 0.0248(2) Uani 1 1 d D U ? ? C43 C 0.5918(6) 0.1436(5) 0.8083(3) 0.0210(6) Uani 1 1 d D U ? ? C77 C 0.7039(6) 0.1119(5) 0.8061(3) 0.0293(8) Uani 1 1 d D U ? ? H77 H 0.7373 0.0908 0.7784 0.035 Uiso 1 1 calc R ? ? ? C26 C 0.7648(7) 0.1120(5) 0.8448(3) 0.0264(7) Uani 1 1 d D U ? ? H26 H 0.8405 0.0901 0.8441 0.032 Uiso 1 1 calc R ? ? ? C94 C 0.7178(7) 0.1433(4) 0.8845(3) 0.0228(6) Uani 1 1 d D U ? ? H94 H 0.7617 0.1428 0.9106 0.027 Uiso 1 1 calc R ? ? ? C9 C 0.6074(7) 0.1755(4) 0.8873(3) 0.0220(7) Uani 1 1 d D U ? ? H9 H 0.5759 0.1980 0.9143 0.026 Uiso 1 1 calc R ? ? ? C60 C 0.5445(6) 0.1736(4) 0.8493(3) 0.0190(6) Uani 1 1 d D U ? ? As11 As 0.27549(14) 0.85911(7) 0.62496(5) 0.0173(4) Uani 1 1 d D U ? ? Cl11 Cl 0.2876(4) 0.95959(16) 0.58435(13) 0.0282(10) Uani 1 1 d D U ? ? S11 S 0.4534(3) 0.81239(14) 0.61422(11) 0.0322(3) Uani 1 1 d D U ? ? S28 S 0.2815(3) 0.86383(15) 0.70685(11) 0.0248(2) Uani 1 1 d D U ? ? C45 C 0.5019(6) 0.8224(5) 0.6698(3) 0.0210(6) Uani 1 1 d D U ? ? C79 C 0.6158(7) 0.8074(5) 0.6745(3) 0.0293(8) Uani 1 1 d D U ? ? H79 H 0.6679 0.7939 0.6467 0.035 Uiso 1 1 calc R ? ? ? C28 C 0.6542(8) 0.8116(5) 0.7187(3) 0.0264(7) Uani 1 1 d D U ? ? H28 H 0.7324 0.8020 0.7209 0.032 Uiso 1 1 calc R ? ? ? C96 C 0.5789(7) 0.8298(5) 0.7603(3) 0.0228(6) Uani 1 1 d D U ? ? H96 H 0.6051 0.8321 0.7912 0.027 Uiso 1 1 calc R ? ? ? C11 C 0.4651(7) 0.8445(5) 0.7561(3) 0.0220(7) Uani 1 1 d D U ? ? H11 H 0.4129 0.8562 0.7846 0.026 Uiso 1 1 calc R ? ? ? C62 C 0.4268(6) 0.8423(5) 0.7106(3) 0.0190(6) Uani 1 1 d D U ? ? As12 As 0.17862(14) 0.67542(7) 0.60580(5) 0.0151(4) Uani 1 1 d D U ? ? Cl12 Cl 0.2273(4) 0.75542(15) 0.54159(11) 0.0226(9) Uani 1 1 d D U ? ? S12 S 0.3313(3) 0.60237(15) 0.59727(12) 0.02038(18) Uani 1 1 d D U ? ? S29 S 0.2287(3) 0.69992(14) 0.67388(10) 0.01895(17) Uani 1 1 d D U ? ? C46 C 0.4125(6) 0.6154(4) 0.6399(3) 0.0163(6) Uani 1 1 d D U ? ? C80 C 0.5217(7) 0.5818(5) 0.6417(4) 0.0223(7) Uani 1 1 d D U ? ? H80 H 0.5517 0.5531 0.6191 0.027 Uiso 1 1 calc R ? ? ? C29 C 0.5866(8) 0.5895(5) 0.6757(4) 0.0244(7) Uani 1 1 d D U ? ? H29 H 0.6609 0.5659 0.6768 0.029 Uiso 1 1 calc R ? ? ? C97 C 0.5445(8) 0.6314(4) 0.7086(4) 0.0241(7) Uani 1 1 d D U ? ? H97 H 0.5898 0.6366 0.7321 0.029 Uiso 1 1 calc R ? ? ? C12 C 0.4367(7) 0.6658(4) 0.7071(3) 0.0212(6) Uani 1 1 d D U ? ? H12 H 0.4083 0.6952 0.7291 0.025 Uiso 1 1 calc R ? ? ? C63 C 0.3690(6) 0.6574(4) 0.6731(3) 0.0151(5) Uani 1 1 d D U ? ? As13 As 0.14066(14) 0.51007(7) 0.51423(5) 0.0148(4) Uani 1 1 d D U ? ? Cl13 Cl 0.1665(4) 0.61191(15) 0.50098(13) 0.0192(9) Uani 1 1 d D U ? ? S13 S 0.3093(3) 0.46211(14) 0.48580(10) 0.01900(12) Uani 1 1 d D U ? ? S30 S 0.1691(3) 0.47906(16) 0.59656(10) 0.01754(11) Uani 1 1 d D U ? ? C47 C 0.3771(6) 0.4477(5) 0.5416(2) 0.0140(4) Uani 1 1 d D U ? ? C81 C 0.4939(6) 0.4278(5) 0.5375(3) 0.0193(4) Uani 1 1 d D U ? ? H81 H 0.5361 0.4247 0.5045 0.023 Uiso 1 1 calc R ? ? ? C30 C 0.5476(8) 0.4126(5) 0.5814(3) 0.0211(4) Uani 1 1 d D U ? ? H30 H 0.6265 0.3982 0.5788 0.025 Uiso 1 1 calc R ? ? ? C98 C 0.4858(8) 0.4184(5) 0.6294(3) 0.0215(4) Uani 1 1 d D U ? ? H98 H 0.5228 0.4076 0.6596 0.026 Uiso 1 1 calc R ? ? ? C13 C 0.3711(7) 0.4397(5) 0.6337(3) 0.0176(4) Uani 1 1 d D U ? ? H13 H 0.3300 0.4450 0.6665 0.021 Uiso 1 1 calc R ? ? ? C64 C 0.3157(6) 0.4533(5) 0.5898(3) 0.0148(4) Uani 1 1 d D U ? ? As14 As 0.09918(15) 0.33857(7) 0.44118(5) 0.0163(4) Uani 1 1 d D U ? ? Cl14 Cl 0.1046(3) 0.44308(15) 0.41496(12) 0.0168(9) Uani 1 1 d D U ? ? S14 S 0.2798(3) 0.29827(14) 0.42480(10) 0.01900(12) Uani 1 1 d D U ? ? S31 S 0.1066(3) 0.32689(15) 0.52564(11) 0.01754(11) Uani 1 1 d D U ? ? C48 C 0.3282(6) 0.2965(5) 0.4839(3) 0.0140(4) Uani 1 1 d D U ? ? C82 C 0.4431(7) 0.2840(5) 0.4869(3) 0.0193(4) Uani 1 1 d D U ? ? H82 H 0.4949 0.2789 0.4566 0.023 Uiso 1 1 calc R ? ? ? C31 C 0.4814(8) 0.2793(5) 0.5331(3) 0.0211(4) Uani 1 1 d D U ? ? H31 H 0.5597 0.2705 0.5350 0.025 Uiso 1 1 calc R ? ? ? C99 C 0.4060(7) 0.2872(5) 0.5774(3) 0.0215(4) Uani 1 1 d D U ? ? H99 H 0.4334 0.2825 0.6096 0.026 Uiso 1 1 calc R ? ? ? C14 C 0.2927(7) 0.3017(5) 0.5754(3) 0.0176(4) Uani 1 1 d D U ? ? H14 H 0.2419 0.3080 0.6057 0.021 Uiso 1 1 calc R ? ? ? C65 C 0.2526(5) 0.3070(5) 0.5283(3) 0.0148(4) Uani 1 1 d D U ? ? As15 As 0.01433(14) 0.14846(7) 0.41655(5) 0.0228(4) Uani 1 1 d D U ? ? Cl15 Cl 0.0522(4) 0.22985(16) 0.35114(12) 0.0249(9) Uani 1 1 d D U ? ? S15 S 0.1745(2) 0.08188(11) 0.41346(9) 0.02038(18) Uani 1 1 d D U ? ? S32 S 0.0475(3) 0.18064(13) 0.48457(9) 0.01895(17) Uani 1 1 d D U ? ? C49 C 0.2440(6) 0.1007(4) 0.4582(3) 0.0163(6) Uani 1 1 d D U ? ? C83 C 0.3556(6) 0.0723(4) 0.4629(3) 0.0223(7) Uani 1 1 d D U ? ? H83 H 0.3953 0.0450 0.4404 0.027 Uiso 1 1 calc R ? ? ? C32 C 0.4080(7) 0.0839(4) 0.5003(3) 0.0244(7) Uani 1 1 d D U ? ? H32 H 0.4836 0.0640 0.5039 0.029 Uiso 1 1 calc R ? ? ? C100 C 0.3507(8) 0.1245(5) 0.5328(4) 0.0241(7) Uani 1 1 d D U ? ? H100 H 0.3876 0.1326 0.5583 0.029 Uiso 1 1 calc R ? ? ? C15 C 0.2406(7) 0.1532(5) 0.5282(4) 0.0212(6) Uani 1 1 d D U ? ? H15 H 0.2014 0.1799 0.5513 0.025 Uiso 1 1 calc R ? ? ? C66 C 0.1868(6) 0.1432(4) 0.4902(3) 0.0151(5) Uani 1 1 d D U ? ? loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 As5 0.0140(9) 0.0213(8) 0.0229(7) -0.0095(6) -0.0025(6) -0.0036(7) Cl5 0.028(3) 0.0199(17) 0.0277(16) -0.0030(13) 0.0014(15) 0.0003(16) S5 0.0230(4) 0.0190(4) 0.0210(4) -0.0104(3) -0.0075(3) 0.0021(3) S22 0.0190(4) 0.0203(4) 0.0187(4) -0.0095(3) -0.0001(3) -0.0022(3) C39 0.0206(12) 0.0162(15) 0.0118(14) -0.0003(10) -0.0025(10) -0.0052(10) C73 0.0218(14) 0.0245(18) 0.0160(15) -0.0025(12) 0.0000(11) 0.0010(12) C22 0.0182(15) 0.0294(19) 0.0209(16) 0.0047(12) -0.0027(11) -0.0045(13) C90 0.0231(15) 0.033(2) 0.0182(15) 0.0002(13) -0.0077(12) -0.0115(14) C5 0.0265(14) 0.0250(18) 0.0153(15) -0.0075(13) -0.0020(12) -0.0086(13) C56 0.0161(12) 0.0159(15) 0.0135(14) -0.0018(11) -0.0008(10) -0.0053(10) As6 0.0159(9) 0.0189(8) 0.0294(7) -0.0082(6) -0.0070(6) -0.0037(7) Cl6 0.018(2) 0.0158(15) 0.0165(16) -0.0037(12) -0.0018(15) -0.0007(15) S6 0.0193(3) 0.0214(3) 0.0165(3) -0.0077(2) -0.0016(2) -0.0007(2) S23 0.0140(2) 0.0211(3) 0.0164(2) -0.0033(2) -0.00059(19) -0.0026(2) C40 0.0171(7) 0.0080(9) 0.0163(8) -0.0015(7) -0.0021(6) -0.0022(7) C74 0.0164(8) 0.0178(10) 0.0225(9) -0.0047(8) 0.0023(7) -0.0035(8) C23 0.0129(9) 0.0202(11) 0.0294(10) -0.0025(9) -0.0036(7) -0.0036(9) C91 0.0217(9) 0.0213(12) 0.0218(9) 0.0003(9) -0.0093(7) -0.0048(9) C6 0.0194(8) 0.0164(10) 0.0164(9) -0.0017(8) -0.0013(7) -0.0045(8) C57 0.0146(8) 0.0120(10) 0.0182(8) -0.0029(8) -0.0025(6) -0.0032(8) As16 0.0184(9) 0.0181(8) 0.0538(9) -0.0095(6) -0.0150(7) -0.0015(7) Cl16 0.024(2) 0.0214(15) 0.0231(16) 0.0052(12) -0.0028(15) 0.0000(15) S16 0.0260(5) 0.0301(5) 0.0478(7) -0.0262(5) -0.0152(5) 0.0064(4) S33 0.0158(4) 0.0341(5) 0.0171(4) 0.0043(3) -0.0014(3) 0.0001(4) C50 0.0201(12) 0.0141(14) 0.0317(16) -0.0086(13) -0.0073(11) -0.0021(11) C84 0.0202(14) 0.0289(19) 0.044(2) -0.0235(17) -0.0056(13) 0.0024(14) C33 0.0160(14) 0.0237(17) 0.0413(19) -0.0092(14) -0.0077(12) -0.0018(13) C101 0.0246(14) 0.0211(17) 0.0232(15) 0.0003(12) -0.0072(11) -0.0075(13) C16 0.0246(13) 0.0195(18) 0.0169(13) 0.0039(12) -0.0018(10) -0.0028(13) C67 0.0162(12) 0.0175(15) 0.0193(13) 0.0039(11) -0.0010(9) -0.0038(11) As1 0.0206(9) 0.0152(7) 0.0289(7) -0.0060(5) -0.0098(6) -0.0018(7) Cl1 0.026(3) 0.0301(17) 0.0180(15) 0.0026(13) -0.0024(16) 0.0027(16) S1 0.0260(5) 0.0301(5) 0.0478(7) -0.0262(5) -0.0152(5) 0.0064(4) S18 0.0158(4) 0.0341(5) 0.0171(4) 0.0043(3) -0.0014(3) 0.0001(4) C35 0.0201(12) 0.0141(14) 0.0317(16) -0.0086(13) -0.0073(11) -0.0021(11) C69 0.0202(14) 0.0289(19) 0.044(2) -0.0235(17) -0.0056(13) 0.0024(14) C18 0.0160(14) 0.0237(17) 0.0413(19) -0.0092(14) -0.0077(12) -0.0018(13) C86 0.0246(14) 0.0211(17) 0.0232(15) 0.0003(12) -0.0072(11) -0.0075(13) C1 0.0246(13) 0.0195(18) 0.0169(13) 0.0039(12) -0.0018(10) -0.0028(13) C52 0.0162(12) 0.0175(15) 0.0193(13) 0.0039(11) -0.0010(9) -0.0038(11) As2 0.0135(9) 0.0165(8) 0.0152(7) -0.0054(6) -0.0036(6) -0.0028(7) Cl2 0.026(2) 0.0248(16) 0.0178(14) 0.0041(12) 0.0001(14) -0.0006(15) S2 0.0230(4) 0.0190(4) 0.0210(4) -0.0104(3) -0.0075(3) 0.0021(3) S19 0.0190(4) 0.0203(4) 0.0187(4) -0.0095(3) -0.0001(3) -0.0022(3) C36 0.0206(12) 0.0162(15) 0.0118(14) -0.0003(10) -0.0025(10) -0.0052(10) C70 0.0218(14) 0.0245(18) 0.0160(15) -0.0025(12) 0.0000(11) 0.0010(12) C19 0.0182(15) 0.0294(19) 0.0209(16) 0.0047(12) -0.0027(11) -0.0045(13) C87 0.0231(15) 0.033(2) 0.0182(15) 0.0002(13) -0.0077(12) -0.0115(14) C2 0.0265(14) 0.0250(18) 0.0153(15) -0.0075(13) -0.0020(12) -0.0086(13) C53 0.0161(12) 0.0159(15) 0.0135(14) -0.0018(11) -0.0008(10) -0.0053(10) As3 0.0140(10) 0.0179(9) 0.0171(7) -0.0069(6) -0.0034(6) -0.0043(7) Cl3 0.019(3) 0.0168(16) 0.0154(16) -0.0026(13) -0.0031(16) -0.0020(16) S3 0.0193(3) 0.0214(3) 0.0165(3) -0.0077(2) -0.0016(2) -0.0007(2) S20 0.0140(2) 0.0211(3) 0.0164(2) -0.0033(2) -0.00059(19) -0.0026(2) C37 0.0171(7) 0.0080(9) 0.0163(8) -0.0015(7) -0.0021(6) -0.0022(7) C71 0.0164(8) 0.0178(10) 0.0225(9) -0.0047(8) 0.0023(7) -0.0035(8) C20 0.0129(9) 0.0202(11) 0.0294(10) -0.0025(9) -0.0036(7) -0.0036(9) C88 0.0217(9) 0.0213(12) 0.0218(9) 0.0003(9) -0.0093(7) -0.0048(9) C3 0.0194(8) 0.0164(10) 0.0164(9) -0.0017(8) -0.0013(7) -0.0045(8) C54 0.0146(8) 0.0120(10) 0.0182(8) -0.0029(8) -0.0025(6) -0.0032(8) As4 0.0151(10) 0.0222(8) 0.0171(7) -0.0080(6) -0.0036(6) -0.0032(7) Cl4 0.025(3) 0.0228(16) 0.0181(16) -0.0007(13) -0.0046(16) -0.0046(16) S4 0.0193(3) 0.0214(3) 0.0165(3) -0.0077(2) -0.0016(2) -0.0007(2) S21 0.0140(2) 0.0211(3) 0.0164(2) -0.0033(2) -0.00059(19) -0.0026(2) C38 0.0171(7) 0.0080(9) 0.0163(8) -0.0015(7) -0.0021(6) -0.0022(7) C72 0.0164(8) 0.0178(10) 0.0225(9) -0.0047(8) 0.0023(7) -0.0035(8) C21 0.0129(9) 0.0202(11) 0.0294(10) -0.0025(9) -0.0036(7) -0.0036(9) C89 0.0217(9) 0.0213(12) 0.0218(9) 0.0003(9) -0.0093(7) -0.0048(9) C4 0.0194(8) 0.0164(10) 0.0164(9) -0.0017(8) -0.0013(7) -0.0045(8) C55 0.0146(8) 0.0120(10) 0.0182(8) -0.0029(8) -0.0025(6) -0.0032(8) As7 0.0156(10) 0.0164(9) 0.0162(7) -0.0059(6) -0.0045(7) -0.0006(8) Cl7 0.023(3) 0.0155(16) 0.0229(16) -0.0080(13) -0.0050(16) 0.0008(16) S7 0.0193(3) 0.0214(3) 0.0165(3) -0.0077(2) -0.0016(2) -0.0007(2) S24 0.0140(2) 0.0211(3) 0.0164(2) -0.0033(2) -0.00059(19) -0.0026(2) C41 0.0171(7) 0.0080(9) 0.0163(8) -0.0015(7) -0.0021(6) -0.0022(7) C75 0.0164(8) 0.0178(10) 0.0225(9) -0.0047(8) 0.0023(7) -0.0035(8) C24 0.0129(9) 0.0202(11) 0.0294(10) -0.0025(9) -0.0036(7) -0.0036(9) C92 0.0217(9) 0.0213(12) 0.0218(9) 0.0003(9) -0.0093(7) -0.0048(9) C7 0.0194(8) 0.0164(10) 0.0164(9) -0.0017(8) -0.0013(7) -0.0045(8) C58 0.0146(8) 0.0120(10) 0.0182(8) -0.0029(8) -0.0025(6) -0.0032(8) As10 0.0163(10) 0.0182(9) 0.0210(7) -0.0043(6) -0.0071(7) -0.0021(8) Cl10 0.023(3) 0.0177(16) 0.0281(17) -0.0042(13) -0.0023(16) -0.0006(16) S10 0.0193(3) 0.0214(3) 0.0165(3) -0.0077(2) -0.0016(2) -0.0007(2) S27 0.0140(2) 0.0211(3) 0.0164(2) -0.0033(2) -0.00059(19) -0.0026(2) C44 0.0171(7) 0.0080(9) 0.0163(8) -0.0015(7) -0.0021(6) -0.0022(7) C78 0.0164(8) 0.0178(10) 0.0225(9) -0.0047(8) 0.0023(7) -0.0035(8) C27 0.0129(9) 0.0202(11) 0.0294(10) -0.0025(9) -0.0036(7) -0.0036(9) C95 0.0217(9) 0.0213(12) 0.0218(9) 0.0003(9) -0.0093(7) -0.0048(9) C10 0.0194(8) 0.0164(10) 0.0164(9) -0.0017(8) -0.0013(7) -0.0045(8) C61 0.0146(8) 0.0120(10) 0.0182(8) -0.0029(8) -0.0025(6) -0.0032(8) As17 0.0176(10) 0.0198(9) 0.0189(7) -0.0072(6) -0.0067(7) -0.0026(8) Cl17 0.018(2) 0.0212(16) 0.0335(17) -0.0044(13) -0.0049(16) -0.0015(16) S17 0.0193(3) 0.0214(3) 0.0165(3) -0.0077(2) -0.0016(2) -0.0007(2) S34 0.0140(2) 0.0211(3) 0.0164(2) -0.0033(2) -0.00059(19) -0.0026(2) C51 0.0171(7) 0.0080(9) 0.0163(8) -0.0015(7) -0.0021(6) -0.0022(7) C85 0.0164(8) 0.0178(10) 0.0225(9) -0.0047(8) 0.0023(7) -0.0035(8) C34 0.0129(9) 0.0202(11) 0.0294(10) -0.0025(9) -0.0036(7) -0.0036(9) C102 0.0217(9) 0.0213(12) 0.0218(9) 0.0003(9) -0.0093(7) -0.0048(9) C17 0.0194(8) 0.0164(10) 0.0164(9) -0.0017(8) -0.0013(7) -0.0045(8) C68 0.0146(8) 0.0120(10) 0.0182(8) -0.0029(8) -0.0025(6) -0.0032(8) As8 0.0240(9) 0.0188(8) 0.0398(8) -0.0027(6) -0.0162(6) -0.0043(7) Cl8 0.032(3) 0.0323(19) 0.0131(15) 0.0005(13) 0.0004(16) 0.0027(17) S8 0.0260(5) 0.0301(5) 0.0478(7) -0.0262(5) -0.0152(5) 0.0064(4) S25 0.0158(4) 0.0341(5) 0.0171(4) 0.0043(3) -0.0014(3) 0.0001(4) C42 0.0201(12) 0.0141(14) 0.0317(16) -0.0086(13) -0.0073(11) -0.0021(11) C76 0.0202(14) 0.0289(19) 0.044(2) -0.0235(17) -0.0056(13) 0.0024(14) C25 0.0160(14) 0.0237(17) 0.0413(19) -0.0092(14) -0.0077(12) -0.0018(13) C93 0.0246(14) 0.0211(17) 0.0232(15) 0.0003(12) -0.0072(11) -0.0075(13) C8 0.0246(13) 0.0195(18) 0.0169(13) 0.0039(12) -0.0018(10) -0.0028(13) C59 0.0162(12) 0.0175(15) 0.0193(13) 0.0039(11) -0.0010(9) -0.0038(11) As9 0.0162(9) 0.0210(9) 0.0334(7) -0.0107(6) -0.0075(6) -0.0022(7) Cl9 0.026(2) 0.0370(18) 0.0216(15) 0.0084(13) -0.0026(15) 0.0014(16) S9 0.0260(5) 0.0301(5) 0.0478(7) -0.0262(5) -0.0152(5) 0.0064(4) S26 0.0158(4) 0.0341(5) 0.0171(4) 0.0043(3) -0.0014(3) 0.0001(4) C43 0.0201(12) 0.0141(14) 0.0317(16) -0.0086(13) -0.0073(11) -0.0021(11) C77 0.0202(14) 0.0289(19) 0.044(2) -0.0235(17) -0.0056(13) 0.0024(14) C26 0.0160(14) 0.0237(17) 0.0413(19) -0.0092(14) -0.0077(12) -0.0018(13) C94 0.0246(14) 0.0211(17) 0.0232(15) 0.0003(12) -0.0072(11) -0.0075(13) C9 0.0246(13) 0.0195(18) 0.0169(13) 0.0039(12) -0.0018(10) -0.0028(13) C60 0.0162(12) 0.0175(15) 0.0193(13) 0.0039(11) -0.0010(9) -0.0038(11) As11 0.0170(10) 0.0211(8) 0.0159(6) -0.0074(5) -0.0028(6) -0.0038(7) Cl11 0.028(3) 0.0331(18) 0.0217(16) 0.0057(13) -0.0076(16) -0.0107(17) S11 0.0260(5) 0.0301(5) 0.0478(7) -0.0262(5) -0.0152(5) 0.0064(4) S28 0.0158(4) 0.0341(5) 0.0171(4) 0.0043(3) -0.0014(3) 0.0001(4) C45 0.0201(12) 0.0141(14) 0.0317(16) -0.0086(13) -0.0073(11) -0.0021(11) C79 0.0202(14) 0.0289(19) 0.044(2) -0.0235(17) -0.0056(13) 0.0024(14) C28 0.0160(14) 0.0237(17) 0.0413(19) -0.0092(14) -0.0077(12) -0.0018(13) C96 0.0246(14) 0.0211(17) 0.0232(15) 0.0003(12) -0.0072(11) -0.0075(13) C11 0.0246(13) 0.0195(18) 0.0169(13) 0.0039(12) -0.0018(10) -0.0028(13) C62 0.0162(12) 0.0175(15) 0.0193(13) 0.0039(11) -0.0010(9) -0.0038(11) As12 0.0143(10) 0.0168(8) 0.0153(7) -0.0055(6) -0.0022(6) -0.0026(7) Cl12 0.025(2) 0.0191(16) 0.0203(14) -0.0012(12) -0.0032(14) -0.0013(16) S12 0.0230(4) 0.0190(4) 0.0210(4) -0.0104(3) -0.0075(3) 0.0021(3) S29 0.0190(4) 0.0203(4) 0.0187(4) -0.0095(3) -0.0001(3) -0.0022(3) C46 0.0206(12) 0.0162(15) 0.0118(14) -0.0003(10) -0.0025(10) -0.0052(10) C80 0.0218(14) 0.0245(18) 0.0160(15) -0.0025(12) 0.0000(11) 0.0010(12) C29 0.0182(15) 0.0294(19) 0.0209(16) 0.0047(12) -0.0027(11) -0.0045(13) C97 0.0231(15) 0.033(2) 0.0182(15) 0.0002(13) -0.0077(12) -0.0115(14) C12 0.0265(14) 0.0250(18) 0.0153(15) -0.0075(13) -0.0020(12) -0.0086(13) C63 0.0161(12) 0.0159(15) 0.0135(14) -0.0018(11) -0.0008(10) -0.0053(10) As13 0.0143(9) 0.0180(9) 0.0137(6) -0.0065(6) -0.0017(6) -0.0031(7) Cl13 0.023(3) 0.0170(16) 0.0175(17) -0.0025(13) -0.0037(17) -0.0034(17) S13 0.0193(3) 0.0214(3) 0.0165(3) -0.0077(2) -0.0016(2) -0.0007(2) S30 0.0140(2) 0.0211(3) 0.0164(2) -0.0033(2) -0.00059(19) -0.0026(2) C47 0.0171(7) 0.0080(9) 0.0163(8) -0.0015(7) -0.0021(6) -0.0022(7) C81 0.0164(8) 0.0178(10) 0.0225(9) -0.0047(8) 0.0023(7) -0.0035(8) C30 0.0129(9) 0.0202(11) 0.0294(10) -0.0025(9) -0.0036(7) -0.0036(9) C98 0.0217(9) 0.0213(12) 0.0218(9) 0.0003(9) -0.0093(7) -0.0048(9) C13 0.0194(8) 0.0164(10) 0.0164(9) -0.0017(8) -0.0013(7) -0.0045(8) C64 0.0146(8) 0.0120(10) 0.0182(8) -0.0029(8) -0.0025(6) -0.0032(8) As14 0.0156(10) 0.0163(8) 0.0183(7) -0.0059(6) -0.0050(7) -0.0009(8) Cl14 0.017(2) 0.0184(16) 0.0144(15) -0.0026(13) -0.0066(15) -0.0008(16) S14 0.0193(3) 0.0214(3) 0.0165(3) -0.0077(2) -0.0016(2) -0.0007(2) S31 0.0140(2) 0.0211(3) 0.0164(2) -0.0033(2) -0.00059(19) -0.0026(2) C48 0.0171(7) 0.0080(9) 0.0163(8) -0.0015(7) -0.0021(6) -0.0022(7) C82 0.0164(8) 0.0178(10) 0.0225(9) -0.0047(8) 0.0023(7) -0.0035(8) C31 0.0129(9) 0.0202(11) 0.0294(10) -0.0025(9) -0.0036(7) -0.0036(9) C99 0.0217(9) 0.0213(12) 0.0218(9) 0.0003(9) -0.0093(7) -0.0048(9) C14 0.0194(8) 0.0164(10) 0.0164(9) -0.0017(8) -0.0013(7) -0.0045(8) C65 0.0146(8) 0.0120(10) 0.0182(8) -0.0029(8) -0.0025(6) -0.0032(8) As15 0.0224(9) 0.0168(7) 0.0319(7) -0.0055(5) -0.0121(6) -0.0023(6) Cl15 0.023(2) 0.0256(18) 0.0223(15) -0.0061(12) 0.0008(15) 0.0025(16) S15 0.0230(4) 0.0190(4) 0.0210(4) -0.0104(3) -0.0075(3) 0.0021(3) S32 0.0190(4) 0.0203(4) 0.0187(4) -0.0095(3) -0.0001(3) -0.0022(3) C49 0.0206(12) 0.0162(15) 0.0118(14) -0.0003(10) -0.0025(10) -0.0052(10) C83 0.0218(14) 0.0245(18) 0.0160(15) -0.0025(12) 0.0000(11) 0.0010(12) C32 0.0182(15) 0.0294(19) 0.0209(16) 0.0047(12) -0.0027(11) -0.0045(13) C100 0.0231(15) 0.033(2) 0.0182(15) 0.0002(13) -0.0077(12) -0.0115(14) C15 0.0265(14) 0.0250(18) 0.0153(15) -0.0075(13) -0.0020(12) -0.0086(13) C66 0.0161(12) 0.0159(15) 0.0135(14) -0.0018(11) -0.0008(10) -0.0053(10) _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 As5 S5 2.198(3) ? no As5 S22 2.230(3) ? no As5 Cl5 2.279(3) ? no S5 C39 1.766(6) ? no S22 C56 1.762(6) ? no C39 C73 1.382(7) ? no C39 C56 1.413(7) ? no C73 C22 1.375(7) ? no C73 H73 0.9500 ? no C22 C90 1.388(7) ? no C22 H22 0.9500 ? no C90 C5 1.387(7) ? no C90 H90 0.9500 ? no C5 C56 1.396(7) ? no C5 H5 0.9500 ? no As6 S23 2.166(3) ? no As6 S6 2.218(3) ? no As6 Cl6 2.297(3) ? no S6 C40 1.761(6) ? no S23 C57 1.764(6) ? no C40 C57 1.386(7) ? no C40 C74 1.399(7) ? no C74 C23 1.369(7) ? no C74 H74 0.9500 ? no C23 C91 1.378(7) ? no C23 H23 0.9500 ? no C91 C6 1.381(7) ? no C91 H91 0.9500 ? no C6 C57 1.390(7) ? no C6 H6 0.9500 ? no As16 S33 2.202(3) ? no As16 S16 2.206(3) ? no As16 Cl16 2.289(3) ? no S16 C50 1.755(6) ? no S33 C67 1.777(6) ? no C50 C67 1.383(7) ? no C50 C84 1.401(7) ? no C84 C33 1.370(7) ? no C84 H84 0.9500 ? no C33 C101 1.378(7) ? no C33 H33 0.9500 ? no C101 C16 1.375(7) ? no C101 H101 0.9500 ? no C16 C67 1.395(7) ? no C16 H16 0.9500 ? no As1 S18 2.199(3) ? no As1 S1 2.227(3) ? no As1 Cl1 2.279(3) ? no S1 C35 1.772(6) ? no S18 C52 1.768(6) ? no C35 C52 1.394(7) ? no C35 C69 1.400(7) ? no C69 C18 1.382(7) ? no C69 H69 0.9500 ? no C18 C86 1.383(7) ? no C18 H18 0.9500 ? no C86 C1 1.380(8) ? no C86 H86 0.9500 ? no C1 C52 1.389(7) ? no C1 H1 0.9500 ? no As2 S19 2.204(3) ? no As2 S2 2.208(3) ? no As2 Cl2 2.285(3) ? no S2 C36 1.748(6) ? no S19 C53 1.776(6) ? no C36 C53 1.391(7) ? no C36 C70 1.400(7) ? no C70 C19 1.383(7) ? no C70 H70 0.9500 ? no C19 C87 1.365(7) ? no C19 H19 0.9500 ? no C87 C2 1.388(8) ? no C87 H87 0.9500 ? no C2 C53 1.391(7) ? no C2 H2 0.9500 ? no As3 S3 2.199(4) ? no As3 S20 2.205(3) ? no As3 Cl3 2.308(3) ? no S3 C37 1.762(6) ? no S20 C54 1.756(6) ? no C37 C71 1.390(7) ? no C37 C54 1.395(7) ? no C71 C20 1.373(7) ? no C71 H71 0.9500 ? no C20 C88 1.394(7) ? no C20 H20 0.9500 ? no C88 C3 1.378(7) ? no C88 H88 0.9500 ? no C3 C54 1.390(7) ? no C3 H3 0.9500 ? no As4 S4 2.207(3) ? no As4 S21 2.228(3) ? no As4 Cl4 2.293(3) ? no S4 C38 1.761(6) ? no S21 C55 1.761(6) ? no C38 C72 1.390(7) ? no C38 C55 1.396(7) ? no C72 C21 1.362(7) ? no C72 H72 0.9500 ? no C21 C89 1.395(7) ? no C21 H21 0.9500 ? no C89 C4 1.383(7) ? no C89 H89 0.9500 ? no C4 C55 1.391(7) ? no C4 H4 0.9500 ? no As7 S7 2.209(4) ? no As7 S24 2.212(3) ? no As7 Cl7 2.289(3) ? no S7 C41 1.760(6) ? no S24 C58 1.773(6) ? no C41 C75 1.392(7) ? no C41 C58 1.402(7) ? no C75 C24 1.389(7) ? no C75 H75 0.9500 ? no C24 C92 1.386(7) ? no C24 H24 0.9500 ? no C92 C7 1.374(7) ? no C92 H92 0.9500 ? no C7 C58 1.391(7) ? no C7 H7 0.9500 ? no As10 S10 2.197(4) ? no As10 S27 2.213(3) ? no As10 Cl10 2.296(3) ? no S10 C44 1.762(6) ? no S27 C61 1.758(6) ? no C44 C78 1.391(7) ? no C44 C61 1.403(7) ? no C78 C27 1.381(7) ? no C78 H78 0.9500 ? no C27 C95 1.381(7) ? no C27 H27 0.9500 ? no C95 C10 1.375(7) ? no C95 H95 0.9500 ? no C10 C61 1.389(7) ? no C10 H10 0.9500 ? no As17 S34 2.210(3) ? no As17 S17 2.216(4) ? no As17 Cl17 2.295(3) ? no S17 C51 1.775(6) ? no S34 C68 1.772(6) ? no C51 C85 1.393(7) ? no C51 C68 1.402(7) ? no C85 C34 1.390(7) ? no C85 H85 0.9500 ? no C34 C102 1.381(7) ? no C34 H34 0.9500 ? no C102 C17 1.373(7) ? no C102 H102 0.9500 ? no C17 C68 1.390(7) ? no C17 H17 0.9500 ? no As8 S25 2.211(3) ? no As8 S8 2.218(3) ? no As8 Cl8 2.287(3) ? no S8 C42 1.757(6) ? no S25 C59 1.763(6) ? no C42 C59 1.398(7) ? no C42 C76 1.402(7) ? no C76 C25 1.374(7) ? no C76 H76 0.9500 ? no C25 C93 1.392(8) ? no C25 H25 0.9500 ? no C93 C8 1.370(8) ? no C93 H93 0.9500 ? no C8 C59 1.387(7) ? no C8 H8 0.9500 ? no As9 S9 2.191(3) ? no As9 S26 2.236(3) ? no As9 Cl9 2.274(3) ? no S9 C43 1.755(6) ? no S26 C60 1.778(6) ? no C43 C60 1.387(7) ? no C43 C77 1.402(7) ? no C77 C26 1.379(7) ? no C77 H77 0.9500 ? no C26 C94 1.372(7) ? no C26 H26 0.9500 ? no C94 C9 1.387(7) ? no C94 H94 0.9500 ? no C9 C60 1.390(7) ? no C9 H9 0.9500 ? no As11 S11 2.209(4) ? no As11 S28 2.221(3) ? no As11 Cl11 2.287(3) ? no S11 C45 1.766(6) ? no S28 C62 1.764(6) ? no C45 C62 1.387(7) ? no C45 C79 1.391(7) ? no C79 C28 1.372(7) ? no C79 H79 0.9500 ? no C28 C96 1.391(7) ? no C28 H28 0.9500 ? no C96 C11 1.386(8) ? no C96 H96 0.9500 ? no C11 C62 1.389(7) ? no C11 H11 0.9500 ? no As12 S12 2.213(4) ? no As12 S29 2.229(3) ? no As12 Cl12 2.285(3) ? no S12 C46 1.750(6) ? no S29 C63 1.776(6) ? no C46 C80 1.390(7) ? no C46 C63 1.391(7) ? no C80 C29 1.371(7) ? no C80 H80 0.9500 ? no C29 C97 1.383(7) ? no C29 H29 0.9500 ? no C97 C12 1.380(8) ? no C97 H97 0.9500 ? no C12 C63 1.401(7) ? no C12 H12 0.9500 ? no As13 S30 2.206(3) ? no As13 S13 2.208(3) ? no As13 Cl13 2.312(3) ? no S13 C47 1.760(6) ? no S30 C64 1.761(6) ? no C47 C64 1.391(7) ? no C47 C81 1.402(7) ? no C81 C30 1.380(7) ? no C81 H81 0.9500 ? no C30 C98 1.388(7) ? no C30 H30 0.9500 ? no C98 C13 1.381(8) ? no C98 H98 0.9500 ? no C13 C64 1.394(7) ? no C13 H13 0.9500 ? no As14 S14 2.216(4) ? no As14 S31 2.219(3) ? no As14 Cl14 2.295(3) ? no S14 C48 1.765(6) ? no S31 C65 1.766(6) ? no C48 C82 1.396(7) ? no C48 C65 1.404(7) ? no C82 C31 1.368(7) ? no C82 H82 0.9500 ? no C31 C99 1.390(7) ? no C31 H31 0.9500 ? no C99 C14 1.370(7) ? no C99 H99 0.9500 ? no C14 C65 1.397(7) ? no C14 H14 0.9500 ? no As15 S15 2.190(3) ? no As15 S32 2.226(3) ? no As15 Cl15 2.285(3) ? no S15 C49 1.755(6) ? no S32 C66 1.750(6) ? no C49 C83 1.394(7) ? no C49 C66 1.411(7) ? no C83 C32 1.376(7) ? no C83 H83 0.9500 ? no C32 C100 1.390(7) ? no C32 H32 0.9500 ? no C100 C15 1.377(8) ? no C100 H100 0.9500 ? no C15 C66 1.385(7) ? no C15 H15 0.9500 ? no 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 S5 As5 S22 93.38(13) ? ? no S5 As5 Cl5 102.59(14) ? ? no S22 As5 Cl5 100.09(13) ? ? no C39 S5 As5 102.1(3) ? ? no C56 S22 As5 101.1(3) ? ? no C73 C39 C56 120.9(6) ? ? no C73 C39 S5 118.7(5) ? ? no C56 C39 S5 120.3(5) ? ? no C22 C73 C39 120.3(7) ? ? no C22 C73 H73 119.8 ? ? no C39 C73 H73 119.8 ? ? no C73 C22 C90 119.9(8) ? ? no C73 C22 H22 120.0 ? ? no C90 C22 H22 120.0 ? ? no C5 C90 C22 120.3(7) ? ? no C5 C90 H90 119.8 ? ? no C22 C90 H90 119.8 ? ? no C90 C5 C56 120.7(7) ? ? no C90 C5 H5 119.6 ? ? no C56 C5 H5 119.6 ? ? no C5 C56 C39 117.8(6) ? ? no C5 C56 S22 120.8(5) ? ? no C39 C56 S22 121.4(5) ? ? no S23 As6 S6 93.12(12) ? ? no S23 As6 Cl6 101.30(12) ? ? no S6 As6 Cl6 100.72(13) ? ? no C40 S6 As6 100.6(2) ? ? no C57 S23 As6 101.7(2) ? ? no C57 C40 C74 120.0(6) ? ? no C57 C40 S6 120.3(5) ? ? no C74 C40 S6 119.6(5) ? ? no C23 C74 C40 120.3(7) ? ? no C23 C74 H74 119.9 ? ? no C40 C74 H74 119.9 ? ? no C74 C23 C91 119.7(7) ? ? no C74 C23 H23 120.2 ? ? no C91 C23 H23 120.2 ? ? no C23 C91 C6 120.8(7) ? ? no C23 C91 H91 119.6 ? ? no C6 C91 H91 119.6 ? ? no C91 C6 C57 120.0(7) ? ? no C91 C6 H6 120.0 ? ? no C57 C6 H6 120.0 ? ? no C40 C57 C6 119.1(6) ? ? no C40 C57 S23 121.0(5) ? ? no C6 C57 S23 119.9(5) ? ? no S33 As16 S16 93.46(11) ? ? no S33 As16 Cl16 99.61(13) ? ? no S16 As16 Cl16 100.33(13) ? ? no C50 S16 As16 101.7(2) ? ? no C67 S33 As16 100.6(2) ? ? no C67 C50 C84 120.8(6) ? ? no C67 C50 S16 120.6(5) ? ? no C84 C50 S16 118.6(5) ? ? no C33 C84 C50 119.2(7) ? ? no C33 C84 H84 120.4 ? ? no C50 C84 H84 120.4 ? ? no C84 C33 C101 119.9(7) ? ? no C84 C33 H33 120.0 ? ? no C101 C33 H33 120.0 ? ? no C16 C101 C33 121.3(7) ? ? no C16 C101 H101 119.4 ? ? no C33 C101 H101 119.4 ? ? no C101 C16 C67 119.5(6) ? ? no C101 C16 H16 120.3 ? ? no C67 C16 H16 120.3 ? ? no C50 C67 C16 119.0(6) ? ? no C50 C67 S33 121.7(5) ? ? no C16 C67 S33 119.2(5) ? ? no S18 As1 S1 93.33(13) ? ? no S18 As1 Cl1 101.28(13) ? ? no S1 As1 Cl1 99.61(14) ? ? no C35 S1 As1 100.7(3) ? ? no C52 S18 As1 102.7(2) ? ? no C52 C35 C69 118.3(6) ? ? no C52 C35 S1 122.2(5) ? ? no C69 C35 S1 119.4(5) ? ? no C18 C69 C35 120.3(7) ? ? no C18 C69 H69 119.9 ? ? no C35 C69 H69 119.9 ? ? no C69 C18 C86 121.3(8) ? ? no C69 C18 H18 119.3 ? ? no C86 C18 H18 119.3 ? ? no C1 C86 C18 118.4(7) ? ? no C1 C86 H86 120.8 ? ? no C18 C86 H86 120.8 ? ? no C86 C1 C52 121.3(7) ? ? no C86 C1 H1 119.4 ? ? no C52 C1 H1 119.4 ? ? no C1 C52 C35 120.3(6) ? ? no C1 C52 S18 119.9(6) ? ? no C35 C52 S18 119.8(5) ? ? no S19 As2 S2 93.26(13) ? ? no S19 As2 Cl2 99.73(13) ? ? no S2 As2 Cl2 101.35(14) ? ? no C36 S2 As2 101.6(3) ? ? no C53 S19 As2 101.3(3) ? ? no C53 C36 C70 120.3(6) ? ? no C53 C36 S2 121.5(5) ? ? no C70 C36 S2 118.1(6) ? ? no C19 C70 C36 119.1(7) ? ? no C19 C70 H70 120.4 ? ? no C36 C70 H70 120.4 ? ? no C87 C19 C70 120.4(8) ? ? no C87 C19 H19 119.8 ? ? no C70 C19 H19 119.8 ? ? no C19 C87 C2 121.4(8) ? ? no C19 C87 H87 119.3 ? ? no C2 C87 H87 119.3 ? ? no C87 C2 C53 119.1(7) ? ? no C87 C2 H2 120.5 ? ? no C53 C2 H2 120.5 ? ? no C2 C53 C36 119.7(6) ? ? no C2 C53 S19 119.8(6) ? ? no C36 C53 S19 120.5(5) ? ? no S3 As3 S20 93.04(14) ? ? no S3 As3 Cl3 101.28(14) ? ? no S20 As3 Cl3 99.30(13) ? ? no C37 S3 As3 100.9(3) ? ? no C54 S20 As3 100.5(3) ? ? no C71 C37 C54 120.6(6) ? ? no C71 C37 S3 119.6(5) ? ? no C54 C37 S3 119.8(5) ? ? no C20 C71 C37 119.8(7) ? ? no C20 C71 H71 120.1 ? ? no C37 C71 H71 120.1 ? ? no C71 C20 C88 120.0(7) ? ? no C71 C20 H20 120.0 ? ? no C88 C20 H20 120.0 ? ? no C3 C88 C20 120.5(7) ? ? no C3 C88 H88 119.8 ? ? no C20 C88 H88 119.8 ? ? no C88 C3 C54 120.1(7) ? ? no C88 C3 H3 120.0 ? ? no C54 C3 H3 120.0 ? ? no C3 C54 C37 119.1(6) ? ? no C3 C54 S20 119.2(6) ? ? no C37 C54 S20 121.7(5) ? ? no S4 As4 S21 92.58(13) ? ? no S4 As4 Cl4 100.41(14) ? ? no S21 As4 Cl4 99.86(13) ? ? no C38 S4 As4 101.8(3) ? ? no C55 S21 As4 101.6(3) ? ? no C72 C38 C55 119.8(6) ? ? no C72 C38 S4 119.2(5) ? ? no C55 C38 S4 120.8(5) ? ? no C21 C72 C38 119.8(7) ? ? no C21 C72 H72 120.1 ? ? no C38 C72 H72 120.1 ? ? no C72 C21 C89 121.1(8) ? ? no C72 C21 H21 119.5 ? ? no C89 C21 H21 119.5 ? ? no C4 C89 C21 119.5(7) ? ? no C4 C89 H89 120.2 ? ? no C21 C89 H89 120.2 ? ? no C89 C4 C55 119.8(7) ? ? no C89 C4 H4 120.1 ? ? no C55 C4 H4 120.1 ? ? no C4 C55 C38 119.9(6) ? ? no C4 C55 S21 119.2(5) ? ? no C38 C55 S21 120.9(5) ? ? no S7 As7 S24 93.10(14) ? ? no S7 As7 Cl7 99.78(15) ? ? no S24 As7 Cl7 99.91(13) ? ? no C41 S7 As7 101.3(3) ? ? no C58 S24 As7 101.6(3) ? ? no C75 C41 C58 118.2(6) ? ? no C75 C41 S7 120.4(5) ? ? no C58 C41 S7 121.4(5) ? ? no C24 C75 C41 120.2(7) ? ? no C24 C75 H75 119.9 ? ? no C41 C75 H75 119.9 ? ? no C92 C24 C75 120.4(7) ? ? no C92 C24 H24 119.8 ? ? no C75 C24 H24 119.8 ? ? no C7 C92 C24 120.4(7) ? ? no C7 C92 H92 119.8 ? ? no C24 C92 H92 119.8 ? ? no C92 C7 C58 119.2(7) ? ? no C92 C7 H7 120.4 ? ? no C58 C7 H7 120.4 ? ? no C7 C58 C41 121.4(6) ? ? no C7 C58 S24 118.4(5) ? ? no C41 C58 S24 120.2(5) ? ? no S10 As10 S27 92.91(14) ? ? no S10 As10 Cl10 100.81(14) ? ? no S27 As10 Cl10 99.32(14) ? ? no C44 S10 As10 101.0(3) ? ? no C61 S27 As10 100.7(3) ? ? no C78 C44 C61 119.5(6) ? ? no C78 C44 S10 120.5(5) ? ? no C61 C44 S10 119.7(5) ? ? no C27 C78 C44 120.1(7) ? ? no C27 C78 H78 120.0 ? ? no C44 C78 H78 120.0 ? ? no C78 C27 C95 120.3(7) ? ? no C78 C27 H27 119.8 ? ? no C95 C27 H27 119.8 ? ? no C10 C95 C27 120.2(7) ? ? no C10 C95 H95 119.9 ? ? no C27 C95 H95 119.9 ? ? no C95 C10 C61 120.4(7) ? ? no C95 C10 H10 119.8 ? ? no C61 C10 H10 119.8 ? ? no C10 C61 C44 119.4(6) ? ? no C10 C61 S27 119.1(5) ? ? no C44 C61 S27 121.4(5) ? ? no S34 As17 S17 93.21(14) ? ? no S34 As17 Cl17 99.69(13) ? ? no S17 As17 Cl17 99.81(14) ? ? no C51 S17 As17 100.9(3) ? ? no C68 S34 As17 101.1(3) ? ? no C85 C51 C68 119.7(6) ? ? no C85 C51 S17 120.1(5) ? ? no C68 C51 S17 120.2(5) ? ? no C34 C85 C51 119.5(7) ? ? no C34 C85 H85 120.2 ? ? no C51 C85 H85 120.2 ? ? no C102 C34 C85 120.4(7) ? ? no C102 C34 H34 119.8 ? ? no C85 C34 H34 119.8 ? ? no C17 C102 C34 120.4(7) ? ? no C17 C102 H102 119.8 ? ? no C34 C102 H102 119.8 ? ? no C102 C17 C68 120.2(7) ? ? no C102 C17 H17 119.9 ? ? no C68 C17 H17 119.9 ? ? no C17 C68 C51 119.7(6) ? ? no C17 C68 S34 119.1(5) ? ? no C51 C68 S34 121.2(5) ? ? no S25 As8 S8 93.47(12) ? ? no S25 As8 Cl8 100.65(13) ? ? no S8 As8 Cl8 99.58(15) ? ? no C42 S8 As8 101.3(3) ? ? no C59 S25 As8 102.2(3) ? ? no C59 C42 C76 119.4(6) ? ? no C59 C42 S8 122.1(5) ? ? no C76 C42 S8 118.4(5) ? ? no C25 C76 C42 119.8(7) ? ? no C25 C76 H76 120.1 ? ? no C42 C76 H76 120.1 ? ? no C76 C25 C93 120.4(8) ? ? no C76 C25 H25 119.8 ? ? no C93 C25 H25 119.8 ? ? no C8 C93 C25 120.2(8) ? ? no C8 C93 H93 119.9 ? ? no C25 C93 H93 119.9 ? ? no C93 C8 C59 120.4(7) ? ? no C93 C8 H8 119.8 ? ? no C59 C8 H8 119.8 ? ? no C8 C59 C42 119.8(6) ? ? no C8 C59 S25 119.9(6) ? ? no C42 C59 S25 120.3(5) ? ? no S9 As9 S26 93.62(12) ? ? no S9 As9 Cl9 101.30(14) ? ? no S26 As9 Cl9 99.11(13) ? ? no C43 S9 As9 101.6(3) ? ? no C60 S26 As9 100.3(2) ? ? no C60 C43 C77 119.7(6) ? ? no C60 C43 S9 121.6(5) ? ? no C77 C43 S9 118.5(5) ? ? no C26 C77 C43 118.7(7) ? ? no C26 C77 H77 120.6 ? ? no C43 C77 H77 120.6 ? ? no C94 C26 C77 121.0(8) ? ? no C94 C26 H26 119.5 ? ? no C77 C26 H26 119.5 ? ? no C26 C94 C9 121.4(7) ? ? no C26 C94 H94 119.3 ? ? no C9 C94 H94 119.3 ? ? no C94 C9 C60 117.9(7) ? ? no C94 C9 H9 121.1 ? ? no C60 C9 H9 121.1 ? ? no C43 C60 C9 121.3(6) ? ? no C43 C60 S26 121.1(5) ? ? no C9 C60 S26 117.6(5) ? ? no S11 As11 S28 92.82(13) ? ? no S11 As11 Cl11 100.58(15) ? ? no S28 As11 Cl11 100.51(13) ? ? no C45 S11 As11 101.7(3) ? ? no C62 S28 As11 101.4(3) ? ? no C62 C45 C79 118.8(6) ? ? no C62 C45 S11 120.6(5) ? ? no C79 C45 S11 120.4(5) ? ? no C28 C79 C45 121.1(7) ? ? no C28 C79 H79 119.4 ? ? no C45 C79 H79 119.4 ? ? no C79 C28 C96 120.1(8) ? ? no C79 C28 H28 119.9 ? ? no C96 C28 H28 119.9 ? ? no C11 C96 C28 119.2(7) ? ? no C11 C96 H96 120.4 ? ? no C28 C96 H96 120.4 ? ? no C96 C11 C62 120.4(7) ? ? no C96 C11 H11 119.8 ? ? no C62 C11 H11 119.8 ? ? no C45 C62 C11 120.2(6) ? ? no C45 C62 S28 121.4(5) ? ? no C11 C62 S28 118.4(6) ? ? no S12 As12 S29 93.23(14) ? ? no S12 As12 Cl12 100.16(14) ? ? no S29 As12 Cl12 99.98(13) ? ? no C46 S12 As12 101.9(3) ? ? no C63 S29 As12 100.7(3) ? ? no C80 C46 C63 119.4(6) ? ? no C80 C46 S12 119.1(6) ? ? no C63 C46 S12 121.4(5) ? ? no C29 C80 C46 120.7(7) ? ? no C29 C80 H80 119.7 ? ? no C46 C80 H80 119.7 ? ? no C80 C29 C97 120.4(8) ? ? no C80 C29 H29 119.8 ? ? no C97 C29 H29 119.8 ? ? no C12 C97 C29 119.8(8) ? ? no C12 C97 H97 120.1 ? ? no C29 C97 H97 120.1 ? ? no C97 C12 C63 120.2(7) ? ? no C97 C12 H12 119.9 ? ? no C63 C12 H12 119.9 ? ? no C46 C63 C12 119.4(6) ? ? no C46 C63 S29 121.3(5) ? ? no C12 C63 S29 119.2(5) ? ? no S30 As13 S13 93.23(13) ? ? no S30 As13 Cl13 99.13(13) ? ? no S13 As13 Cl13 101.13(14) ? ? no C47 S13 As13 100.7(3) ? ? no C64 S30 As13 100.7(3) ? ? no C64 C47 C81 119.9(6) ? ? no C64 C47 S13 120.7(5) ? ? no C81 C47 S13 119.4(5) ? ? no C30 C81 C47 120.1(7) ? ? no C30 C81 H81 119.9 ? ? no C47 C81 H81 119.9 ? ? no C81 C30 C98 119.7(8) ? ? no C81 C30 H30 120.1 ? ? no C98 C30 H30 120.1 ? ? no C13 C98 C30 120.7(8) ? ? no C13 C98 H98 119.6 ? ? no C30 C98 H98 119.6 ? ? no C98 C13 C64 120.0(7) ? ? no C98 C13 H13 120.0 ? ? no C64 C13 H13 120.0 ? ? no C47 C64 C13 119.6(6) ? ? no C47 C64 S30 121.4(5) ? ? no C13 C64 S30 119.0(6) ? ? no S14 As14 S31 93.17(13) ? ? no S14 As14 Cl14 99.51(14) ? ? no S31 As14 Cl14 99.80(13) ? ? no C48 S14 As14 101.5(3) ? ? no C65 S31 As14 101.6(3) ? ? no C82 C48 C65 119.2(6) ? ? no C82 C48 S14 119.9(5) ? ? no C65 C48 S14 121.0(5) ? ? no C31 C82 C48 120.3(7) ? ? no C31 C82 H82 119.8 ? ? no C48 C82 H82 119.8 ? ? no C82 C31 C99 120.1(8) ? ? no C82 C31 H31 119.9 ? ? no C99 C31 H31 119.9 ? ? no C14 C99 C31 120.9(7) ? ? no C14 C99 H99 119.5 ? ? no C31 C99 H99 119.5 ? ? no C99 C14 C65 119.4(7) ? ? no C99 C14 H14 120.3 ? ? no C65 C14 H14 120.3 ? ? no C14 C65 C48 119.9(6) ? ? no C14 C65 S31 119.2(5) ? ? no C48 C65 S31 120.9(5) ? ? no S15 As15 S32 92.88(12) ? ? no S15 As15 Cl15 101.80(13) ? ? no S32 As15 Cl15 100.33(13) ? ? no C49 S15 As15 102.8(3) ? ? no C66 S32 As15 101.9(2) ? ? no C83 C49 C66 119.9(6) ? ? no C83 C49 S15 119.8(5) ? ? no C66 C49 S15 120.4(5) ? ? no C32 C83 C49 119.8(7) ? ? no C32 C83 H83 120.1 ? ? no C49 C83 H83 120.1 ? ? no C83 C32 C100 120.3(8) ? ? no C83 C32 H32 119.9 ? ? no C100 C32 H32 119.9 ? ? no C15 C100 C32 120.4(8) ? ? no C15 C100 H100 119.8 ? ? no C32 C100 H100 119.8 ? ? no C100 C15 C66 120.3(7) ? ? no C100 C15 H15 119.8 ? ? no C66 C15 H15 119.8 ? ? no C15 C66 C49 119.2(6) ? ? no C15 C66 S32 119.7(5) ? ? no C49 C66 S32 121.0(5) ? ? no 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 S22 As5 S5 C39 -11.5(3) ? ? ? ? no Cl5 As5 S5 C39 89.6(3) ? ? ? ? no S5 As5 S22 C56 10.3(4) ? ? ? ? no Cl5 As5 S22 C56 -93.2(4) ? ? ? ? no As5 S5 C39 C73 -173.1(7) ? ? ? ? no As5 S5 C39 C56 10.9(9) ? ? ? ? no C56 C39 C73 C22 -0.4(15) ? ? ? ? no S5 C39 C73 C22 -176.4(8) ? ? ? ? no C39 C73 C22 C90 1.2(15) ? ? ? ? no C73 C22 C90 C5 -1.7(16) ? ? ? ? no C22 C90 C5 C56 1.3(17) ? ? ? ? no C90 C5 C56 C39 -0.4(16) ? ? ? ? no C90 C5 C56 S22 178.6(9) ? ? ? ? no C73 C39 C56 C5 -0.1(15) ? ? ? ? no S5 C39 C56 C5 175.9(8) ? ? ? ? no C73 C39 C56 S22 -179.0(8) ? ? ? ? no S5 C39 C56 S22 -3.1(12) ? ? ? ? no As5 S22 C56 C5 174.6(8) ? ? ? ? no As5 S22 C56 C39 -6.4(9) ? ? ? ? no S23 As6 S6 C40 -15.9(3) ? ? ? ? no Cl6 As6 S6 C40 86.2(3) ? ? ? ? no S6 As6 S23 C57 14.8(4) ? ? ? ? no Cl6 As6 S23 C57 -86.8(4) ? ? ? ? no As6 S6 C40 C57 14.1(9) ? ? ? ? no As6 S6 C40 C74 -169.1(8) ? ? ? ? no C57 C40 C74 C23 0.3(15) ? ? ? ? no S6 C40 C74 C23 -176.5(8) ? ? ? ? no C40 C74 C23 C91 -0.1(16) ? ? ? ? no C74 C23 C91 C6 0.5(17) ? ? ? ? no C23 C91 C6 C57 -1.1(17) ? ? ? ? no C74 C40 C57 C6 -0.9(15) ? ? ? ? no S6 C40 C57 C6 175.9(8) ? ? ? ? no C74 C40 C57 S23 -179.7(8) ? ? ? ? no S6 C40 C57 S23 -3.0(12) ? ? ? ? no C91 C6 C57 C40 1.3(16) ? ? ? ? no C91 C6 C57 S23 -179.9(9) ? ? ? ? no As6 S23 C57 C40 -10.3(9) ? ? ? ? no As6 S23 C57 C6 170.9(8) ? ? ? ? no S33 As16 S16 C50 -12.0(3) ? ? ? ? no Cl16 As16 S16 C50 88.4(3) ? ? ? ? no S16 As16 S33 C67 11.5(3) ? ? ? ? no Cl16 As16 S33 C67 -89.5(4) ? ? ? ? no As16 S16 C50 C67 9.9(9) ? ? ? ? no As16 S16 C50 C84 -169.2(8) ? ? ? ? no C67 C50 C84 C33 3.1(15) ? ? ? ? no S16 C50 C84 C33 -177.8(8) ? ? ? ? no C50 C84 C33 C101 1.1(15) ? ? ? ? no C84 C33 C101 C16 -5.2(15) ? ? ? ? no C33 C101 C16 C67 4.9(14) ? ? ? ? no C84 C50 C67 C16 -3.3(15) ? ? ? ? no S16 C50 C67 C16 177.6(7) ? ? ? ? no C84 C50 C67 S33 178.4(8) ? ? ? ? no S16 C50 C67 S33 -0.7(12) ? ? ? ? no C101 C16 C67 C50 -0.6(14) ? ? ? ? no C101 C16 C67 S33 177.7(7) ? ? ? ? no As16 S33 C67 C50 -8.9(9) ? ? ? ? no As16 S33 C67 C16 172.8(7) ? ? ? ? no S18 As1 S1 C35 -10.2(4) ? ? ? ? no Cl1 As1 S1 C35 91.8(4) ? ? ? ? no S1 As1 S18 C52 8.7(4) ? ? ? ? no Cl1 As1 S18 C52 -91.8(4) ? ? ? ? no As1 S1 C35 C52 10.6(10) ? ? ? ? no As1 S1 C35 C69 -172.2(8) ? ? ? ? no C52 C35 C69 C18 2.6(16) ? ? ? ? no S1 C35 C69 C18 -174.8(8) ? ? ? ? no C35 C69 C18 C86 -2.4(17) ? ? ? ? no C69 C18 C86 C1 -0.1(17) ? ? ? ? no C18 C86 C1 C52 2.4(18) ? ? ? ? no C86 C1 C52 C35 -2.3(17) ? ? ? ? no C86 C1 C52 S18 179.0(10) ? ? ? ? no C69 C35 C52 C1 -0.3(16) ? ? ? ? no S1 C35 C52 C1 177.0(8) ? ? ? ? no C69 C35 C52 S18 178.4(8) ? ? ? ? no S1 C35 C52 S18 -4.3(13) ? ? ? ? no As1 S18 C52 C1 174.0(8) ? ? ? ? no As1 S18 C52 C35 -4.7(10) ? ? ? ? no S19 As2 S2 C36 -11.7(4) ? ? ? ? no Cl2 As2 S2 C36 88.9(4) ? ? ? ? no S2 As2 S19 C53 11.2(4) ? ? ? ? no Cl2 As2 S19 C53 -90.9(4) ? ? ? ? no As2 S2 C36 C53 9.9(10) ? ? ? ? no As2 S2 C36 C70 -171.7(9) ? ? ? ? no C53 C36 C70 C19 2.1(17) ? ? ? ? no S2 C36 C70 C19 -176.4(9) ? ? ? ? no C36 C70 C19 C87 -0.6(18) ? ? ? ? no C70 C19 C87 C2 -1.4(18) ? ? ? ? no C19 C87 C2 C53 1.9(16) ? ? ? ? no C87 C2 C53 C36 -0.4(15) ? ? ? ? no C87 C2 C53 S19 177.5(8) ? ? ? ? no C70 C36 C53 C2 -1.6(17) ? ? ? ? no S2 C36 C53 C2 176.8(8) ? ? ? ? no C70 C36 C53 S19 -179.4(9) ? ? ? ? no S2 C36 C53 S19 -1.1(14) ? ? ? ? no As2 S19 C53 C2 173.8(8) ? ? ? ? no As2 S19 C53 C36 -8.4(10) ? ? ? ? no S20 As3 S3 C37 -17.7(4) ? ? ? ? no Cl3 As3 S3 C37 82.4(4) ? ? ? ? no S3 As3 S20 C54 16.1(4) ? ? ? ? no Cl3 As3 S20 C54 -85.9(4) ? ? ? ? no As3 S3 C37 C71 -167.2(8) ? ? ? ? no As3 S3 C37 C54 16.1(9) ? ? ? ? no C54 C37 C71 C20 1.0(16) ? ? ? ? no S3 C37 C71 C20 -175.7(8) ? ? ? ? no C37 C71 C20 C88 -0.9(15) ? ? ? ? no C71 C20 C88 C3 0.2(16) ? ? ? ? no C20 C88 C3 C54 0.4(17) ? ? ? ? no C88 C3 C54 C37 -0.3(17) ? ? ? ? no C88 C3 C54 S20 179.8(9) ? ? ? ? no C71 C37 C54 C3 -0.4(16) ? ? ? ? no S3 C37 C54 C3 176.3(9) ? ? ? ? no C71 C37 C54 S20 179.5(8) ? ? ? ? no S3 C37 C54 S20 -3.8(13) ? ? ? ? no As3 S20 C54 C3 169.2(9) ? ? ? ? no As3 S20 C54 C37 -10.8(10) ? ? ? ? no S21 As4 S4 C38 -13.7(4) ? ? ? ? no Cl4 As4 S4 C38 86.9(4) ? ? ? ? no S4 As4 S21 C55 11.5(4) ? ? ? ? no Cl4 As4 S21 C55 -89.5(4) ? ? ? ? no As4 S4 C38 C72 -170.9(9) ? ? ? ? no As4 S4 C38 C55 14.1(10) ? ? ? ? no C55 C38 C72 C21 0.2(18) ? ? ? ? no S4 C38 C72 C21 -174.9(9) ? ? ? ? no C38 C72 C21 C89 1.2(18) ? ? ? ? no C72 C21 C89 C4 -2.0(17) ? ? ? ? no C21 C89 C4 C55 1.4(17) ? ? ? ? no C89 C4 C55 C38 0.0(17) ? ? ? ? no C89 C4 C55 S21 179.8(9) ? ? ? ? no C72 C38 C55 C4 -0.8(17) ? ? ? ? no S4 C38 C55 C4 174.2(8) ? ? ? ? no C72 C38 C55 S21 179.4(9) ? ? ? ? no S4 C38 C55 S21 -5.6(14) ? ? ? ? no As4 S21 C55 C4 174.0(8) ? ? ? ? no As4 S21 C55 C38 -6.2(10) ? ? ? ? no S24 As7 S7 C41 -13.8(4) ? ? ? ? no Cl7 As7 S7 C41 86.8(4) ? ? ? ? no S7 As7 S24 C58 12.7(4) ? ? ? ? no Cl7 As7 S24 C58 -87.8(4) ? ? ? ? no As7 S7 C41 C75 -168.8(9) ? ? ? ? no As7 S7 C41 C58 12.8(9) ? ? ? ? no C58 C41 C75 C24 4.4(16) ? ? ? ? no S7 C41 C75 C24 -174.1(8) ? ? ? ? no C41 C75 C24 C92 -3.4(16) ? ? ? ? no C75 C24 C92 C7 1.1(16) ? ? ? ? no C24 C92 C7 C58 0.0(15) ? ? ? ? no C92 C7 C58 C41 1.2(15) ? ? ? ? no C92 C7 C58 S24 179.4(8) ? ? ? ? no C75 C41 C58 C7 -3.4(16) ? ? ? ? no S7 C41 C58 C7 175.1(8) ? ? ? ? no C75 C41 C58 S24 178.4(8) ? ? ? ? no S7 C41 C58 S24 -3.1(13) ? ? ? ? no As7 S24 C58 C7 173.3(7) ? ? ? ? no As7 S24 C58 C41 -8.4(9) ? ? ? ? no S27 As10 S10 C44 -18.4(3) ? ? ? ? no Cl10 As10 S10 C44 81.7(4) ? ? ? ? no S10 As10 S27 C61 15.7(4) ? ? ? ? no Cl10 As10 S27 C61 -85.8(4) ? ? ? ? no As10 S10 C44 C78 -168.0(8) ? ? ? ? no As10 S10 C44 C61 18.3(8) ? ? ? ? no C61 C44 C78 C27 -0.9(14) ? ? ? ? no S10 C44 C78 C27 -174.6(7) ? ? ? ? no C44 C78 C27 C95 0.3(14) ? ? ? ? no C78 C27 C95 C10 -0.9(14) ? ? ? ? no C27 C95 C10 C61 2.2(15) ? ? ? ? no C95 C10 C61 C44 -2.8(15) ? ? ? ? no C95 C10 C61 S27 179.8(8) ? ? ? ? no C78 C44 C61 C10 2.2(15) ? ? ? ? no S10 C44 C61 C10 175.9(8) ? ? ? ? no C78 C44 C61 S27 179.5(8) ? ? ? ? no S10 C44 C61 S27 -6.8(12) ? ? ? ? no As10 S27 C61 C10 168.6(8) ? ? ? ? no As10 S27 C61 C44 -8.7(9) ? ? ? ? no S34 As17 S17 C51 -16.2(3) ? ? ? ? no Cl17 As17 S17 C51 84.2(4) ? ? ? ? no S17 As17 S34 C68 14.2(3) ? ? ? ? no Cl17 As17 S34 C68 -86.3(3) ? ? ? ? no As17 S17 C51 C85 -166.2(8) ? ? ? ? no As17 S17 C51 C68 15.7(8) ? ? ? ? no C68 C51 C85 C34 2.9(15) ? ? ? ? no S17 C51 C85 C34 -175.3(7) ? ? ? ? no C51 C85 C34 C102 -1.6(14) ? ? ? ? no C85 C34 C102 C17 -0.1(14) ? ? ? ? no C34 C102 C17 C68 0.4(14) ? ? ? ? no C102 C17 C68 C51 0.9(14) ? ? ? ? no C102 C17 C68 S34 -178.3(7) ? ? ? ? no C85 C51 C68 C17 -2.6(14) ? ? ? ? no S17 C51 C68 C17 175.6(7) ? ? ? ? no C85 C51 C68 S34 176.7(8) ? ? ? ? no S17 C51 C68 S34 -5.2(12) ? ? ? ? no As17 S34 C68 C17 170.8(7) ? ? ? ? no As17 S34 C68 C51 -8.5(9) ? ? ? ? no S25 As8 S8 C42 -6.8(3) ? ? ? ? no Cl8 As8 S8 C42 94.6(3) ? ? ? ? no S8 As8 S25 C59 4.9(4) ? ? ? ? no Cl8 As8 S25 C59 -95.5(4) ? ? ? ? no As8 S8 C42 C59 8.4(9) ? ? ? ? no As8 S8 C42 C76 -175.1(7) ? ? ? ? no C59 C42 C76 C25 -0.4(15) ? ? ? ? no S8 C42 C76 C25 -177.0(8) ? ? ? ? no C42 C76 C25 C93 1.5(16) ? ? ? ? no C76 C25 C93 C8 -1.4(18) ? ? ? ? no C25 C93 C8 C59 0.2(18) ? ? ? ? no C93 C8 C59 C42 0.8(17) ? ? ? ? no C93 C8 C59 S25 -178.1(10) ? ? ? ? no C76 C42 C59 C8 -0.7(16) ? ? ? ? no S8 C42 C59 C8 175.8(8) ? ? ? ? no C76 C42 C59 S25 178.2(8) ? ? ? ? no S8 C42 C59 S25 -5.3(13) ? ? ? ? no As8 S25 C59 C8 177.9(9) ? ? ? ? no As8 S25 C59 C42 -1.1(10) ? ? ? ? no S26 As9 S9 C43 -12.0(4) ? ? ? ? no Cl9 As9 S9 C43 88.1(4) ? ? ? ? no S9 As9 S26 C60 10.5(4) ? ? ? ? no Cl9 As9 S26 C60 -91.6(4) ? ? ? ? no As9 S9 C43 C60 11.8(10) ? ? ? ? no As9 S9 C43 C77 -172.0(8) ? ? ? ? no C60 C43 C77 C26 -0.5(16) ? ? ? ? no S9 C43 C77 C26 -176.8(9) ? ? ? ? no C43 C77 C26 C94 -1.1(17) ? ? ? ? no C77 C26 C94 C9 0.4(17) ? ? ? ? no C26 C94 C9 C60 1.8(14) ? ? ? ? no C77 C43 C60 C9 2.8(16) ? ? ? ? no S9 C43 C60 C9 179.0(8) ? ? ? ? no C77 C43 C60 S26 180.0(8) ? ? ? ? no S9 C43 C60 S26 -3.8(13) ? ? ? ? no C94 C9 C60 C43 -3.4(15) ? ? ? ? no C94 C9 C60 S26 179.3(7) ? ? ? ? no As9 S26 C60 C43 -6.2(9) ? ? ? ? no As9 S26 C60 C9 171.1(7) ? ? ? ? no S28 As11 S11 C45 -12.6(4) ? ? ? ? no Cl11 As11 S11 C45 88.6(4) ? ? ? ? no S11 As11 S28 C62 10.8(4) ? ? ? ? no Cl11 As11 S28 C62 -90.5(4) ? ? ? ? no As11 S11 C45 C62 12.8(10) ? ? ? ? no As11 S11 C45 C79 -170.7(9) ? ? ? ? no C62 C45 C79 C28 0.3(18) ? ? ? ? no S11 C45 C79 C28 -176.3(9) ? ? ? ? no C45 C79 C28 C96 1.5(18) ? ? ? ? no C79 C28 C96 C11 -1.1(17) ? ? ? ? no C28 C96 C11 C62 -1.2(17) ? ? ? ? no C79 C45 C62 C11 -2.5(17) ? ? ? ? no S11 C45 C62 C11 174.1(9) ? ? ? ? no C79 C45 C62 S28 178.6(9) ? ? ? ? no S11 C45 C62 S28 -4.8(14) ? ? ? ? no C96 C11 C62 C45 3.0(17) ? ? ? ? no C96 C11 C62 S28 -178.1(9) ? ? ? ? no As11 S28 C62 C45 -6.0(11) ? ? ? ? no As11 S28 C62 C11 175.1(8) ? ? ? ? no S29 As12 S12 C46 -10.0(4) ? ? ? ? no Cl12 As12 S12 C46 90.7(4) ? ? ? ? no S12 As12 S29 C63 9.9(4) ? ? ? ? no Cl12 As12 S29 C63 -91.0(4) ? ? ? ? no As12 S12 C46 C80 -173.8(9) ? ? ? ? no As12 S12 C46 C63 8.0(10) ? ? ? ? no C63 C46 C80 C29 0.1(17) ? ? ? ? no S12 C46 C80 C29 -178.1(9) ? ? ? ? no C46 C80 C29 C97 -0.6(18) ? ? ? ? no C80 C29 C97 C12 -0.1(17) ? ? ? ? no C29 C97 C12 C63 1.2(16) ? ? ? ? no C80 C46 C63 C12 1.0(16) ? ? ? ? no S12 C46 C63 C12 179.2(8) ? ? ? ? no C80 C46 C63 S29 -178.1(9) ? ? ? ? no S12 C46 C63 S29 0.1(14) ? ? ? ? no C97 C12 C63 C46 -1.7(16) ? ? ? ? no C97 C12 C63 S29 177.4(9) ? ? ? ? no As12 S29 C63 C46 -8.0(10) ? ? ? ? no As12 S29 C63 C12 172.8(8) ? ? ? ? no S30 As13 S13 C47 -15.8(4) ? ? ? ? no Cl13 As13 S13 C47 84.1(4) ? ? ? ? no S13 As13 S30 C64 14.4(4) ? ? ? ? no Cl13 As13 S30 C64 -87.4(4) ? ? ? ? no As13 S13 C47 C64 14.5(9) ? ? ? ? no As13 S13 C47 C81 -168.2(8) ? ? ? ? no C64 C47 C81 C30 1.3(16) ? ? ? ? no S13 C47 C81 C30 -176.0(8) ? ? ? ? no C47 C81 C30 C98 -1.4(16) ? ? ? ? no C81 C30 C98 C13 -0.4(18) ? ? ? ? no C30 C98 C13 C64 2.4(19) ? ? ? ? no C81 C47 C64 C13 0.7(16) ? ? ? ? no S13 C47 C64 C13 177.9(9) ? ? ? ? no C81 C47 C64 S30 179.2(9) ? ? ? ? no S13 C47 C64 S30 -3.5(14) ? ? ? ? no C98 C13 C64 C47 -2.5(18) ? ? ? ? no C98 C13 C64 S30 178.9(10) ? ? ? ? no As13 S30 C64 C47 -9.6(10) ? ? ? ? no As13 S30 C64 C13 168.9(9) ? ? ? ? no S31 As14 S14 C48 -11.9(4) ? ? ? ? no Cl14 As14 S14 C48 88.6(4) ? ? ? ? no S14 As14 S31 C65 10.5(4) ? ? ? ? no Cl14 As14 S31 C65 -89.7(4) ? ? ? ? no As14 S14 C48 C82 -168.9(9) ? ? ? ? no As14 S14 C48 C65 11.5(10) ? ? ? ? no C65 C48 C82 C31 3.1(18) ? ? ? ? no S14 C48 C82 C31 -176.5(9) ? ? ? ? no C48 C82 C31 C99 -0.4(18) ? ? ? ? no C82 C31 C99 C14 -1.9(17) ? ? ? ? no C31 C99 C14 C65 1.5(17) ? ? ? ? no C99 C14 C65 C48 1.1(16) ? ? ? ? no C99 C14 C65 S31 -179.1(9) ? ? ? ? no C82 C48 C65 C14 -3.4(17) ? ? ? ? no S14 C48 C65 C14 176.2(8) ? ? ? ? no C82 C48 C65 S31 176.8(9) ? ? ? ? no S14 C48 C65 S31 -3.7(14) ? ? ? ? no As14 S31 C65 C14 173.8(8) ? ? ? ? no As14 S31 C65 C48 -6.4(10) ? ? ? ? no S32 As15 S15 C49 -8.9(3) ? ? ? ? no Cl15 As15 S15 C49 92.3(3) ? ? ? ? no S15 As15 S32 C66 7.8(4) ? ? ? ? no Cl15 As15 S32 C66 -94.7(4) ? ? ? ? no As15 S15 C49 C83 -173.0(7) ? ? ? ? no As15 S15 C49 C66 8.6(8) ? ? ? ? no C66 C49 C83 C32 2.7(13) ? ? ? ? no S15 C49 C83 C32 -175.8(7) ? ? ? ? no C49 C83 C32 C100 -1.0(14) ? ? ? ? no C83 C32 C100 C15 0.6(17) ? ? ? ? no C32 C100 C15 C66 -1.9(18) ? ? ? ? no C100 C15 C66 C49 3.6(17) ? ? ? ? no C100 C15 C66 S32 -179.3(9) ? ? ? ? no C83 C49 C66 C15 -4.0(14) ? ? ? ? no S15 C49 C66 C15 174.5(8) ? ? ? ? no C83 C49 C66 S32 179.0(7) ? ? ? ? no S15 C49 C66 S32 -2.6(12) ? ? ? ? no As15 S32 C66 C15 178.2(8) ? ? ? ? no As15 S32 C66 C49 -4.8(9) ? ? ? ? no _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 1.401 _refine_diff_density_min -1.586 _refine_diff_density_rms 0.123 data_Basic _audit_creation_method 'SHELXL-97 and CPBrock' _chemical_name_systematic 2-chloro-benzo-1,3,2-dithiarsole _chemical_formula_moiety 'C6 H4 As Cl S2' _chemical_formula_sum 'C6 H4 As Cl S2' _chemical_formula_weight 250.58 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' Cl Cl 0.1484 0.1585 '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' _space_group_crystal_system triclinic _space_group_name_H-M_alt 'P -1' _space_group_IT_number 2 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 'x, y, z' 2 '-x, -y, -z' _cell_length_a 4.8103(2) _cell_length_b 8.3518(3) _cell_length_c 11.037(5) _cell_angle_alpha 70.123(3) _cell_angle_beta 81.344(3) _cell_angle_gamma 79.003(3) _cell_volume 407.57(19) _cell_formula_units_Z 2 _cell_measurement_temperature 90(2) _cell_measurement_reflns_used 38633 _cell_measurement_theta_min 1.53 _cell_measurement_theta_max 27.50 _exptl_crystal_type_of_structure cryst _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.18 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.10 _exptl_crystal_density_diffrn 2.042 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 244 _exptl_absorpt_coefficient_mu 4.923 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.52 _exptl_absorpt_correction_T_max 0.61 _exptl_absorpt_process_details 'SADABS (Sheldrick, 2008b)' _diffrn_ambient_temperature 90(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Nonius KappaCCD diffractometer' _diffrn_measurement_method '\w scans at fixed \c = 55\%' _diffrn_detector_area_resol_mean 18 _diffrn_reflns_number 7874 _diffrn_reflns_av_R_equivalents 0.0280 _diffrn_reflns_av_unetI/netI 0.0251 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_theta_min 1.97 _diffrn_reflns_theta_max 27.37 _reflns_number_total 1848 _reflns_number_gt 1465 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'COLLECT (Nonius, 1999)' _computing_cell_refinement 'EVALCCD14 (Duisenberg et al., 2003)' _computing_data_reduction 'EVAL-14 (Duisenberg et al., 2003)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Mercury (Macrae et al., 2008)' _computing_publication_material 'SHELX-97 and local procedures' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors 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/[\s^2^(Fo^2^)+(0.0987P)^2^+7.5876P] where P=(Fo^2^+2Fc^2^)/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_number_reflns 1848 _refine_ls_number_parameters 116 _refine_ls_number_restraints 110 _refine_ls_R_factor_all 0.1259 _refine_ls_R_factor_gt 0.1033 _refine_ls_wR_factor_ref 0.2647 _refine_ls_wR_factor_gt 0.2457 _refine_ls_goodness_of_fit_ref 1.067 _refine_ls_restrained_S_all 1.101 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 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_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags_occupancy _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_disorder_assembly _atom_site_disorder_group As1 As 0.7782(3) 0.1549(3) 0.8560(2) 0.0292(6) Uani 0.592(5) 1 d P D U A 1 Cl1 Cl 0.4247(15) 0.0296(8) 0.8233(5) 0.0695(19) Uani 0.592(5) 1 d P D U A 1 S1 S 0.8636(9) 0.3315(6) 0.6614(5) 0.0527(14) Uani 0.592(5) 1 d P D U A 1 S2 S 0.5049(12) 0.3543(7) 0.9237(4) 0.0554(14) Uani 0.592(5) 1 d P D U A 1 C1 C 0.605(3) 0.510(2) 0.662(2) 0.059(3) Uiso 0.592(5) 1 d P D U A 1 C2 C 0.564(4) 0.642(3) 0.542(2) 0.077(4) Uiso 0.592(5) 1 d P D U A 1 H2 H 0.6687 0.6347 0.4657 0.093 Uiso 0.592(5) 1 calc P R ? A 1 C3 C 0.361(5) 0.780(3) 0.545(3) 0.087(4) Uiso 0.592(5) 1 d P D U A 1 H3 H 0.3305 0.8679 0.4672 0.104 Uiso 0.592(5) 1 calc P R ? A 1 C4 C 0.189(5) 0.798(3) 0.662(2) 0.078(4) Uiso 0.592(5) 1 d P D U A 1 H4 H 0.0522 0.8935 0.6615 0.093 Uiso 0.592(5) 1 calc P R ? A 1 C5 C 0.244(4) 0.664(2) 0.774(2) 0.068(4) Uiso 0.592(5) 1 d P D U A 1 H5 H 0.1413 0.6686 0.8514 0.081 Uiso 0.592(5) 1 calc P R ? A 1 C6 C 0.448(4) 0.521(2) 0.775(2) 0.058(3) Uiso 0.592(5) 1 d P D U A 1 As1' As 0.7097(6) 0.2047(4) 0.9138(4) 0.0332(10) Uani 0.408(5) 1 d P D U A 2 Cl1' Cl 0.589(2) 0.0349(10) 0.8051(7) 0.059(2) Uani 0.408(5) 1 d P D U A 2 S1' S 0.8655(12) 0.4141(9) 0.7500(8) 0.059(2) Uani 0.408(5) 1 d P D U A 2 S2' S 0.3044(16) 0.3594(10) 0.9419(5) 0.0537(19) Uani 0.408(5) 1 d P D U A 2 C1' C 0.557(5) 0.566(3) 0.721(2) 0.059(3) Uiso 0.408(5) 1 d P D U A 2 C2' C 0.563(6) 0.715(3) 0.609(3) 0.077(4) Uiso 0.408(5) 1 d P D U A 2 H2' H 0.7243 0.7346 0.5510 0.093 Uiso 0.408(5) 1 calc P R ? A 2 C3' C 0.313(7) 0.828(4) 0.593(3) 0.087(4) Uiso 0.408(5) 1 d P D U A 2 H3' H 0.3087 0.9267 0.5212 0.104 Uiso 0.408(5) 1 calc P R ? A 2 C4' C 0.050(8) 0.805(3) 0.681(3) 0.078(4) Uiso 0.408(5) 1 d P D U A 2 H4' H -0.1150 0.8841 0.6667 0.093 Uiso 0.408(5) 1 calc P R ? A 2 C5' C 0.067(6) 0.658(3) 0.785(2) 0.068(4) Uiso 0.408(5) 1 d P D U A 2 H5' H -0.0914 0.6363 0.8439 0.081 Uiso 0.408(5) 1 calc P R ? A 2 C6' C 0.315(6) 0.542(2) 0.8042(19) 0.058(3) Uiso 0.408(5) 1 d P D U A 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 As1 0.0137(7) 0.0284(9) 0.0334(11) 0.0066(7) -0.0070(6) -0.0013(6) Cl1 0.066(4) 0.088(4) 0.038(3) 0.031(2) -0.028(3) -0.053(3) S1 0.034(2) 0.053(3) 0.050(3) 0.003(2) 0.0249(19) -0.0144(19) S2 0.055(3) 0.063(3) 0.0170(18) 0.0086(17) -0.0028(18) 0.023(2) As1' 0.0211(12) 0.0287(14) 0.0386(17) 0.0117(12) -0.0148(11) -0.0091(10) Cl1' 0.055(5) 0.062(4) 0.039(4) 0.022(3) -0.011(3) -0.026(4) S1' 0.022(3) 0.040(3) 0.079(4) 0.018(3) 0.017(3) -0.003(2) S2' 0.043(4) 0.075(4) 0.017(3) 0.018(3) -0.003(2) -0.008(3) _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 As1 S1 2.184(5) ? no As1 S2 2.185(5) ? no As1 Cl1 2.289(6) ? no S1 C1 1.75(2) ? no S2 C6 1.770(19) ? no C1 C6 1.38(3) ? no C1 C2 1.42(3) ? no C2 C3 1.36(3) ? no C3 C4 1.47(3) ? no C4 C5 1.37(3) ? no C5 C6 1.39(3) ? no As1' S2' 2.167(8) ? no As1' S1' 2.198(6) ? no As1' Cl1' 2.338(9) ? no S1' C1' 1.75(2) ? no S2' C6' 1.75(2) ? no C1' C6' 1.37(3) ? no C1' C2' 1.43(3) ? no C2' C3' 1.37(3) ? no C3' C4' 1.47(4) ? no C4' C5' 1.36(3) ? no C5' C6' 1.38(3) ? no 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 S1 As1 S2 93.57(19) ? ? no S1 As1 Cl1 100.6(2) ? ? no S2 As1 Cl1 97.4(3) ? ? no C1 S1 As1 101.3(7) ? ? no C6 S2 As1 101.0(8) ? ? no C6 C1 C2 121(2) ? ? no C6 C1 S1 121.3(16) ? ? no C2 C1 S1 117.2(17) ? ? no C3 C2 C1 116(2) ? ? no C2 C3 C4 124(2) ? ? no C5 C4 C3 115(2) ? ? no C4 C5 C6 122(2) ? ? no C1 C6 C5 120.3(18) ? ? no C1 C6 S2 120.4(17) ? ? no C5 C6 S2 119.3(18) ? ? no S2' As1' S1' 93.3(3) ? ? no S2' As1' Cl1' 101.9(3) ? ? no S1' As1' Cl1' 100.8(4) ? ? no C1' S1' As1' 101.6(8) ? ? no C6' S2' As1' 102.0(10) ? ? no C6' C1' C2' 121(2) ? ? no C6' C1' S1' 120.6(18) ? ? no C2' C1' S1' 119(2) ? ? no C3' C2' C1' 115(3) ? ? no C2' C3' C4' 125(3) ? ? no C5' C4' C3' 115(3) ? ? no C4' C5' C6' 121(3) ? ? no C1' C6' C5' 122(2) ? ? no C1' C6' S2' 121(2) ? ? no C5' C6' S2' 116(2) ? ? no _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 27.37 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 1.815 _refine_diff_density_min -1.549 _refine_diff_density_rms 0.213 data_Incommen _audit_creation_method 'Jana2006 Version : 13/06/2013' _chemical_name_systematic 2-chloro-benzo-1,3,2-dithiarsole _chemical_formula_moiety 'C6 H4 As1 Cl1 S2' _chemical_formula_sum 'C6 H4 As1 Cl1 S2' _chemical_formula_weight 250.58 _space_group_crystal_system triclinic _space_group_ssg_name P-1(\a\b\g)0 loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x1,-x2,-x3,-x4 _cell_length_a 4.8103(2) _cell_length_b 8.3518(3) _cell_length_c 11.0375(5) _cell_angle_alpha 70.123(3) _cell_angle_beta 81.344(3) _cell_angle_gamma 79.003(3) _cell_volume 407.58(3) _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.29482 -0.18747 -0.4715 _cell_formula_units_Z 2 _cell_measurement_reflns_used 38670 _cell_measurement_theta_min 1.53 _cell_measurement_theta_max 27.50 _cell_measurement_temperature 90(2) _exptl_crystal_type_of_structure mod _exptl_crystal_density_diffrn 2.045 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 244 _exptl_absorpt_coefficient_mu 4.931 _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.18 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.10 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS (Sheldrick, 2008b)' _exptl_absorpt_correction_T_min 0.54 _exptl_absorpt_correction_T_max 0.63 _diffrn_ambient_temperature 90(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Nonius KappaCCD diffractometer' _diffrn_measurement_method '\w scans at fixed \c = 55\%' _diffrn_detector_area_resol_mean 18 _diffrn_reflns_number 32057 _diffrn_reflns_theta_min 1.53 _diffrn_reflns_theta_max 27.4 _diffrn_reflns_theta_full 27.4 _diffrn_measured_fraction_theta_max 0.98 _diffrn_measured_fraction_theta_full 0.98 _diffrn_reflns_av_R_equivalents 0.0325 _diffrn_reflns_av_unetI/netI 0.0375 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_limit_index_m_1_min -4 _diffrn_reflns_limit_index_m_1_max 4 _reflns_number_total 16388 _reflns_number_gt 11119 _reflns_threshold_expression I>2\s(I) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.045 _refine_ls_wR_factor_gt 0.105 _refine_ls_R_factor_all 0.074 _refine_ls_wR_factor_ref 0.116 _refine_ls_goodness_of_fit_ref 1.39 _refine_ls_goodness_of_fit_gt 1.49 _refine_ls_number_reflns 16388 _refine_ls_number_parameters 811 _refine_ls_number_constraints 112 _refine_ls_weighting_scheme sigma _refine_ls_weighting_details w=1/(\s^2^(I)+0.0016I^2^) _refine_ls_hydrogen_treatment constr _refine_ls_shift/su_max 0.022 _refine_ls_shift/su_mean 0.001 _refine_diff_density_max 0.91 _refine_diff_density_min -0.79 _refine_ls_extinction_method none loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C 0.0033 0.0016 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' As 0.0499 2.0058 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Cl 0.1484 0.1585 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' S 0.1246 0.1234 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' _computing_data_collection 'COLLECT (Nonius, 1999)' _computing_cell_refinement 'EVAL15 (Schreurs et al., 2010)' _computing_data_reduction 'EVAL15 (Schreurs et al., 2010)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'Jana2006 Version 21/08/2012 (Petricek et al., 2006)' _computing_molecular_graphics 'Mercury (Macrae et al., 2008)' _computing_publication_material 'Jana2006 Version 21/08/2012 (Petricek et al., 2006)' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_disorder_assembly _atom_site_disorder_group As As 0.75111(3) 0.67480(2) 0.379008(16) Uani 0.01956(7) 2 1 d ? ? ? Cl1 Cl 0.49494(9) 0.53037(5) 0.31486(4) Uani 0.02418(15) 2 1 d ? ? ? S1 S 0.86376(9) 0.86516(5) 0.19504(4) Uani 0.02479(17) 2 1 d ? ? ? S2 S 0.42095(9) 0.85828(5) 0.43158(4) Uani 0.02098(15) 2 1 d ? ? ? C1 C 0.5804(3) 1.0314(2) 0.18336(15) Uani 0.0178(6) 2 1 d ? ? ? C2 C 0.5511(3) 1.1684(2) 0.07017(16) Uani 0.0240(6) 2 1 d ? ? ? C3 C 0.3408(4) 1.3042(2) 0.06181(16) Uani 0.0252(6) 2 1 d ? ? ? C4 C 0.1566(3) 1.3049(2) 0.16578(16) Uani 0.0245(6) 2 1 d ? ? ? C5 C 0.1804(3) 1.1688(2) 0.27729(15) Uani 0.0223(6) 2 1 d ? ? ? C6 C 0.3927(3) 1.03052(20) 0.28721(15) Uani 0.0186(6) 2 1 d ? ? ? H5 H 0.05082 1.169202 0.348321 Uiso 0.0267 2 1 d ? ? ? H2 H 0.677051 1.167864 -0.001827 Uiso 0.0289 2 1 d ? ? ? H3 H 0.32147 1.39878 -0.015908 Uiso 0.0302 2 1 d ? ? ? H4 H 0.012204 1.400561 0.159658 Uiso 0.0295 2 1 d ? ? ? loop_ _atom_site_aniso_label _atom_site_aniso_type_symbol _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 As As 0.01599(10) 0.01774(10) 0.02140(10) -0.00098(7) -0.00371(7) -0.00175(7) Cl1 Cl 0.0284(2) 0.0197(2) 0.0245(2) -0.00498(17) 0.00018(17) -0.00753(16) S1 S 0.0162(2) 0.0222(2) 0.0283(3) -0.00205(17) 0.00313(18) -0.0009(2) S2 S 0.0265(3) 0.0182(2) 0.01627(19) -0.00173(17) -0.00121(17) -0.00423(16) C1 C 0.0161(8) 0.0170(8) 0.0210(8) -0.0042(6) -0.0020(6) -0.0057(7) C2 C 0.0233(9) 0.0256(9) 0.0197(9) -0.0067(7) 0.0004(7) -0.0023(7) C3 C 0.0308(10) 0.0208(8) 0.0212(8) -0.0045(7) -0.0086(7) -0.0002(7) C4 C 0.0258(10) 0.0195(8) 0.0284(9) 0.0023(7) -0.0092(8) -0.0079(7) C5 C 0.0239(10) 0.0237(8) 0.0217(8) -0.0033(7) -0.0016(7) -0.0107(7) C6 C 0.0206(9) 0.0155(8) 0.0198(8) -0.0034(6) -0.0045(7) -0.0045(6) loop_ _atom_site_Fourier_wave_vector_seq_id _jana_atom_site_Fourier_wave_vector_q1_coeff 1 1 2 2 3 3 4 4 loop_ _atom_site_displace_Fourier_id _atom_site_displace_Fourier_atom_site_label _atom_site_displace_Fourier_axis _atom_site_displace_Fourier_wave_vector_seq_id Asx1 As x 1 Asy1 As y 1 Asz1 As z 1 Asx2 As x 2 Asy2 As y 2 Asz2 As z 2 Asx3 As x 3 Asy3 As y 3 Asz3 As z 3 Asx4 As x 4 Asy4 As y 4 Asz4 As z 4 Cl1x1 Cl1 x 1 Cl1y1 Cl1 y 1 Cl1z1 Cl1 z 1 Cl1x2 Cl1 x 2 Cl1y2 Cl1 y 2 Cl1z2 Cl1 z 2 Cl1x3 Cl1 x 3 Cl1y3 Cl1 y 3 Cl1z3 Cl1 z 3 Cl1x4 Cl1 x 4 Cl1y4 Cl1 y 4 Cl1z4 Cl1 z 4 S1x1 S1 x 1 S1y1 S1 y 1 S1z1 S1 z 1 S1x2 S1 x 2 S1y2 S1 y 2 S1z2 S1 z 2 S1x3 S1 x 3 S1y3 S1 y 3 S1z3 S1 z 3 S1x4 S1 x 4 S1y4 S1 y 4 S1z4 S1 z 4 S2x1 S2 x 1 S2y1 S2 y 1 S2z1 S2 z 1 S2x2 S2 x 2 S2y2 S2 y 2 S2z2 S2 z 2 S2x3 S2 x 3 S2y3 S2 y 3 S2z3 S2 z 3 S2x4 S2 x 4 S2y4 S2 y 4 S2z4 S2 z 4 C1x1 C1 x 1 C1y1 C1 y 1 C1z1 C1 z 1 C1x2 C1 x 2 C1y2 C1 y 2 C1z2 C1 z 2 C1x3 C1 x 3 C1y3 C1 y 3 C1z3 C1 z 3 C1x4 C1 x 4 C1y4 C1 y 4 C1z4 C1 z 4 C2x1 C2 x 1 C2y1 C2 y 1 C2z1 C2 z 1 C2x2 C2 x 2 C2y2 C2 y 2 C2z2 C2 z 2 C2x3 C2 x 3 C2y3 C2 y 3 C2z3 C2 z 3 C2x4 C2 x 4 C2y4 C2 y 4 C2z4 C2 z 4 C3x1 C3 x 1 C3y1 C3 y 1 C3z1 C3 z 1 C3x2 C3 x 2 C3y2 C3 y 2 C3z2 C3 z 2 C3x3 C3 x 3 C3y3 C3 y 3 C3z3 C3 z 3 C3x4 C3 x 4 C3y4 C3 y 4 C3z4 C3 z 4 C4x1 C4 x 1 C4y1 C4 y 1 C4z1 C4 z 1 C4x2 C4 x 2 C4y2 C4 y 2 C4z2 C4 z 2 C4x3 C4 x 3 C4y3 C4 y 3 C4z3 C4 z 3 C4x4 C4 x 4 C4y4 C4 y 4 C4z4 C4 z 4 C5x1 C5 x 1 C5y1 C5 y 1 C5z1 C5 z 1 C5x2 C5 x 2 C5y2 C5 y 2 C5z2 C5 z 2 C5x3 C5 x 3 C5y3 C5 y 3 C5z3 C5 z 3 C5x4 C5 x 4 C5y4 C5 y 4 C5z4 C5 z 4 C6x1 C6 x 1 C6y1 C6 y 1 C6z1 C6 z 1 C6x2 C6 x 2 C6y2 C6 y 2 C6z2 C6 z 2 C6x3 C6 x 3 C6y3 C6 y 3 C6z3 C6 z 3 C6x4 C6 x 4 C6y4 C6 y 4 C6z4 C6 z 4 H5x1 H5 x 1 H5y1 H5 y 1 H5z1 H5 z 1 H5x2 H5 x 2 H5y2 H5 y 2 H5z2 H5 z 2 H5x3 H5 x 3 H5y3 H5 y 3 H5z3 H5 z 3 H5x4 H5 x 4 H5y4 H5 y 4 H5z4 H5 z 4 H2x1 H2 x 1 H2y1 H2 y 1 H2z1 H2 z 1 H2x2 H2 x 2 H2y2 H2 y 2 H2z2 H2 z 2 H2x3 H2 x 3 H2y3 H2 y 3 H2z3 H2 z 3 H2x4 H2 x 4 H2y4 H2 y 4 H2z4 H2 z 4 H3x1 H3 x 1 H3y1 H3 y 1 H3z1 H3 z 1 H3x2 H3 x 2 H3y2 H3 y 2 H3z2 H3 z 2 H3x3 H3 x 3 H3y3 H3 y 3 H3z3 H3 z 3 H3x4 H3 x 4 H3y4 H3 y 4 H3z4 H3 z 4 H4x1 H4 x 1 H4y1 H4 y 1 H4z1 H4 z 1 H4x2 H4 x 2 H4y2 H4 y 2 H4z2 H4 z 2 H4x3 H4 x 3 H4y3 H4 y 3 H4z3 H4 z 3 H4x4 H4 x 4 H4y4 H4 y 4 H4z4 H4 z 4 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Asx1 -0.01273(5) -0.04433(5) Asy1 0.02156(3) 0.03137(3) Asz1 0.01112(2) 0.04025(2) Asx2 0.00870(4) -0.01135(4) Asy2 -0.00256(3) 0.00153(3) Asz2 -0.00274(2) 0.00824(2) Asx3 0.00141(5) -0.00118(5) Asy3 -0.00070(3) -0.00319(3) Asz3 -0.00167(3) -0.00087(3) Asx4 -0.00526(6) -0.00384(6) Asy4 0.00065(4) -0.00029(4) Asz4 0.00204(3) 0.00206(3) Cl1x1 0.11812(12) 0.00611(12) Cl1y1 -0.01044(7) 0.03550(7) Cl1z1 -0.01767(5) 0.01026(5) Cl1x2 0.00951(12) 0.01667(12) Cl1y2 0.00403(7) 0.00071(7) Cl1z2 -0.00130(5) 0.00144(5) Cl1x3 0.00243(14) -0.00611(14) Cl1y3 -0.00425(8) -0.00008(8) Cl1z3 -0.00102(6) 0.00223(6) Cl1x4 -0.00055(16) -0.00508(17) Cl1y4 -0.00086(9) 0.00093(9) Cl1z4 0.00087(7) 0.00111(7) S1x1 -0.03343(12) 0.00782(12) S1y1 0.02616(8) 0.05354(7) S1z1 -0.00606(6) 0.05919(6) S1x2 0.00555(11) 0.00399(12) S1y2 -0.00727(8) 0.00067(8) S1z2 -0.01425(6) 0.00312(7) S1x3 0.00337(13) -0.00344(13) S1y3 0.00387(9) 0.00080(9) S1z3 0.00113(7) -0.00257(7) S1x4 0.00270(16) -0.00292(15) S1y4 -0.00010(11) 0.00135(11) S1z4 -0.00312(8) 0.00086(8) S2x1 -0.12980(12) 0.04392(14) S2y1 0.01285(7) 0.03347(7) S2z1 0.01429(5) 0.00377(5) S2x2 -0.02922(13) -0.00773(13) S2y2 -0.00112(7) 0.00604(7) S2z2 0.00020(5) 0.00247(5) S2x3 0.00399(16) -0.00240(15) S2y3 0.00258(8) 0.00292(8) S2z3 -0.00046(6) 0.00128(6) S2x4 0.01209(18) -0.00405(18) S2y4 0.00062(10) -0.00104(10) S2z4 -0.00144(7) -0.00020(7) C1x1 -0.0648(4) 0.0337(4) C1y1 0.0277(3) 0.0305(3) C1z1 0.02644(20) 0.0275(2) C1x2 0.0055(4) -0.0078(4) C1y2 -0.0023(3) 0.0056(2) C1z2 -0.0013(2) 0.00845(19) C1x3 -0.0053(5) 0.0032(5) C1y3 -0.0012(3) -0.0021(3) C1z3 -0.0014(2) -0.0009(2) C1x4 -0.0039(6) 0.0018(6) C1y4 0.0005(4) -0.0005(4) C1z4 0.0026(3) -0.0001(3) C2x1 -0.0665(5) 0.0755(5) C2y1 0.0329(3) 0.0371(3) C2z1 0.0288(2) 0.0301(2) C2x2 0.0043(5) 0.0004(5) C2y2 -0.0036(3) 0.0069(3) C2z2 -0.0040(2) 0.0097(2) C2x3 -0.0086(5) 0.0014(5) C2y3 0.0000(3) -0.0025(3) C2z3 -0.0013(2) -0.0010(2) C2x4 -0.0017(6) 0.0007(6) C2y4 0.0019(4) -0.0005(4) C2z4 0.0028(3) 0.0012(3) C3x1 -0.0553(5) 0.1151(5) C3y1 0.0308(3) 0.0261(3) C3z1 0.0293(2) -0.0024(2) C3x2 -0.0008(5) -0.0065(4) C3y2 0.0029(3) 0.0061(3) C3z2 0.0023(2) 0.0052(2) C3x3 0.0048(6) 0.0098(6) C3y3 -0.0017(3) 0.0007(3) C3z3 -0.0012(2) -0.0016(2) C3x4 0.0002(6) 0.0009(6) C3y4 -0.0018(4) -0.0006(4) C3z4 -0.0005(3) -0.0021(3) C4x1 -0.0363(5) 0.1413(5) C4y1 0.0266(3) 0.0278(3) C4z1 0.0016(2) -0.0191(2) C4x2 -0.0173(5) 0.0031(5) C4y2 0.0027(3) 0.0035(3) C4z2 -0.00039(19) 0.0026(2) C4x3 0.0047(6) -0.0103(6) C4y3 0.0007(3) -0.0006(3) C4z3 -0.0020(2) 0.0030(2) C4x4 0.0020(6) -0.0063(6) C4y4 -0.0015(4) 0.0005(4) C4z4 0.0005(2) 0.0019(3) C5x1 -0.0647(5) 0.1322(5) C5y1 0.0253(3) 0.0334(3) C5z1 -0.0023(2) -0.0130(2) C5x2 -0.0235(5) 0.0109(5) C5y2 0.0032(3) 0.0047(3) C5z2 -0.00091(19) 0.0036(2) C5x3 0.0009(6) -0.0096(6) C5y3 0.0020(3) -0.0010(3) C5z3 -0.0011(2) 0.0032(2) C5x4 -0.0015(6) -0.0094(6) C5y4 -0.0013(4) 0.0005(4) C5z4 0.0001(3) 0.0011(3) C6x1 -0.0938(4) 0.0590(5) C6y1 0.0181(2) 0.0271(3) C6z1 0.01894(19) 0.0000(2) C6x2 -0.0167(4) -0.0126(4) C6y2 -0.0005(3) 0.0046(2) C6z2 0.00115(19) 0.00244(18) C6x3 0.0067(5) 0.0019(5) C6y3 -0.0008(3) 0.0030(3) C6z3 -0.0015(2) 0.0004(2) C6x4 0.0070(6) 0.0010(6) C6y4 0.0002(4) -0.0004(3) C6z4 -0.0012(3) -0.0010(2) H5x1 -0.0309 0.1788 H5y1 0.0402 0.039 H5z1 -0.0193 -0.0028 H5x2 -0.0076 0.0329 H5y2 0.0072 0.003 H5z2 0.0027 0.0078 H5x3 -0.0106 -0.0021 H5y3 -0.0016 -0.0026 H5z3 0.0035 0.0027 H5x4 -0.0117 0.0042 H5y4 0.0003 0.0023 H5z4 0.0005 -0.0001 H2x1 -0.0835 0.0839 H2y1 0.0309 0.058 H2z1 0.0128 0.0531 H2x2 -0.0049 0.0051 H2y2 -0.0098 0.0037 H2z2 -0.0145 0.0051 H2x3 -0.0013 -0.0101 H2y3 0.003 -0.0001 H2z3 0.0002 -0.003 H2x4 -0.0027 0 H2y4 -0.0002 0.0024 H2z4 -0.0019 0.0029 H3x1 -0.0503 0.1404 H3y1 0.0353 0.0281 H3z1 0.0332 -0.0016 H3x2 0.0027 -0.0019 H3y2 0.0037 0.0079 H3z2 0.0021 0.0069 H3x3 0.0025 0.0122 H3y3 -0.0017 -0.0003 H3z3 -0.001 -0.0019 H3x4 -0.0001 -0.0019 H3y4 -0.0026 -0.0016 H3z4 -0.0005 -0.0021 H4x1 0.0119 0.1712 H4y1 0.0342 0.0298 H4z1 -0.018 -0.0175 H4x2 -0.0117 0.0174 H4y2 0.0046 0.0029 H4z2 0.0002 0.006 H4x3 -0.0102 -0.0091 H4y3 -0.0014 -0.0006 H4z3 0.0019 0.0047 H4x4 -0.0069 -0.0028 H4y4 0.0001 0.0024 H4z4 0.0018 -0.001 loop_ _atom_site_U_Fourier_id _atom_site_U_Fourier_atom_site_label _atom_site_U_Fourier_tens_elem _atom_site_U_Fourier_wave_vector_seq_id AsU111 As U11 1 AsU221 As U22 1 AsU331 As U33 1 AsU121 As U12 1 AsU131 As U13 1 AsU231 As U23 1 AsU112 As U11 2 AsU222 As U22 2 AsU332 As U33 2 AsU122 As U12 2 AsU132 As U13 2 AsU232 As U23 2 AsU113 As U11 3 AsU223 As U22 3 AsU333 As U33 3 AsU123 As U12 3 AsU133 As U13 3 AsU233 As U23 3 AsU114 As U11 4 AsU224 As U22 4 AsU334 As U33 4 AsU124 As U12 4 AsU134 As U13 4 AsU234 As U23 4 Cl1U111 Cl1 U11 1 Cl1U221 Cl1 U22 1 Cl1U331 Cl1 U33 1 Cl1U121 Cl1 U12 1 Cl1U131 Cl1 U13 1 Cl1U231 Cl1 U23 1 Cl1U112 Cl1 U11 2 Cl1U222 Cl1 U22 2 Cl1U332 Cl1 U33 2 Cl1U122 Cl1 U12 2 Cl1U132 Cl1 U13 2 Cl1U232 Cl1 U23 2 Cl1U113 Cl1 U11 3 Cl1U223 Cl1 U22 3 Cl1U333 Cl1 U33 3 Cl1U123 Cl1 U12 3 Cl1U133 Cl1 U13 3 Cl1U233 Cl1 U23 3 Cl1U114 Cl1 U11 4 Cl1U224 Cl1 U22 4 Cl1U334 Cl1 U33 4 Cl1U124 Cl1 U12 4 Cl1U134 Cl1 U13 4 Cl1U234 Cl1 U23 4 S1U111 S1 U11 1 S1U221 S1 U22 1 S1U331 S1 U33 1 S1U121 S1 U12 1 S1U131 S1 U13 1 S1U231 S1 U23 1 S1U112 S1 U11 2 S1U222 S1 U22 2 S1U332 S1 U33 2 S1U122 S1 U12 2 S1U132 S1 U13 2 S1U232 S1 U23 2 S1U113 S1 U11 3 S1U223 S1 U22 3 S1U333 S1 U33 3 S1U123 S1 U12 3 S1U133 S1 U13 3 S1U233 S1 U23 3 S1U114 S1 U11 4 S1U224 S1 U22 4 S1U334 S1 U33 4 S1U124 S1 U12 4 S1U134 S1 U13 4 S1U234 S1 U23 4 S2U111 S2 U11 1 S2U221 S2 U22 1 S2U331 S2 U33 1 S2U121 S2 U12 1 S2U131 S2 U13 1 S2U231 S2 U23 1 S2U112 S2 U11 2 S2U222 S2 U22 2 S2U332 S2 U33 2 S2U122 S2 U12 2 S2U132 S2 U13 2 S2U232 S2 U23 2 S2U113 S2 U11 3 S2U223 S2 U22 3 S2U333 S2 U33 3 S2U123 S2 U12 3 S2U133 S2 U13 3 S2U233 S2 U23 3 S2U114 S2 U11 4 S2U224 S2 U22 4 S2U334 S2 U33 4 S2U124 S2 U12 4 S2U134 S2 U13 4 S2U234 S2 U23 4 C1U111 C1 U11 1 C1U221 C1 U22 1 C1U331 C1 U33 1 C1U121 C1 U12 1 C1U131 C1 U13 1 C1U231 C1 U23 1 C1U112 C1 U11 2 C1U222 C1 U22 2 C1U332 C1 U33 2 C1U122 C1 U12 2 C1U132 C1 U13 2 C1U232 C1 U23 2 C1U113 C1 U11 3 C1U223 C1 U22 3 C1U333 C1 U33 3 C1U123 C1 U12 3 C1U133 C1 U13 3 C1U233 C1 U23 3 C1U114 C1 U11 4 C1U224 C1 U22 4 C1U334 C1 U33 4 C1U124 C1 U12 4 C1U134 C1 U13 4 C1U234 C1 U23 4 C2U111 C2 U11 1 C2U221 C2 U22 1 C2U331 C2 U33 1 C2U121 C2 U12 1 C2U131 C2 U13 1 C2U231 C2 U23 1 C2U112 C2 U11 2 C2U222 C2 U22 2 C2U332 C2 U33 2 C2U122 C2 U12 2 C2U132 C2 U13 2 C2U232 C2 U23 2 C2U113 C2 U11 3 C2U223 C2 U22 3 C2U333 C2 U33 3 C2U123 C2 U12 3 C2U133 C2 U13 3 C2U233 C2 U23 3 C2U114 C2 U11 4 C2U224 C2 U22 4 C2U334 C2 U33 4 C2U124 C2 U12 4 C2U134 C2 U13 4 C2U234 C2 U23 4 C3U111 C3 U11 1 C3U221 C3 U22 1 C3U331 C3 U33 1 C3U121 C3 U12 1 C3U131 C3 U13 1 C3U231 C3 U23 1 C3U112 C3 U11 2 C3U222 C3 U22 2 C3U332 C3 U33 2 C3U122 C3 U12 2 C3U132 C3 U13 2 C3U232 C3 U23 2 C3U113 C3 U11 3 C3U223 C3 U22 3 C3U333 C3 U33 3 C3U123 C3 U12 3 C3U133 C3 U13 3 C3U233 C3 U23 3 C3U114 C3 U11 4 C3U224 C3 U22 4 C3U334 C3 U33 4 C3U124 C3 U12 4 C3U134 C3 U13 4 C3U234 C3 U23 4 C4U111 C4 U11 1 C4U221 C4 U22 1 C4U331 C4 U33 1 C4U121 C4 U12 1 C4U131 C4 U13 1 C4U231 C4 U23 1 C4U112 C4 U11 2 C4U222 C4 U22 2 C4U332 C4 U33 2 C4U122 C4 U12 2 C4U132 C4 U13 2 C4U232 C4 U23 2 C4U113 C4 U11 3 C4U223 C4 U22 3 C4U333 C4 U33 3 C4U123 C4 U12 3 C4U133 C4 U13 3 C4U233 C4 U23 3 C4U114 C4 U11 4 C4U224 C4 U22 4 C4U334 C4 U33 4 C4U124 C4 U12 4 C4U134 C4 U13 4 C4U234 C4 U23 4 C5U111 C5 U11 1 C5U221 C5 U22 1 C5U331 C5 U33 1 C5U121 C5 U12 1 C5U131 C5 U13 1 C5U231 C5 U23 1 C5U112 C5 U11 2 C5U222 C5 U22 2 C5U332 C5 U33 2 C5U122 C5 U12 2 C5U132 C5 U13 2 C5U232 C5 U23 2 C5U113 C5 U11 3 C5U223 C5 U22 3 C5U333 C5 U33 3 C5U123 C5 U12 3 C5U133 C5 U13 3 C5U233 C5 U23 3 C5U114 C5 U11 4 C5U224 C5 U22 4 C5U334 C5 U33 4 C5U124 C5 U12 4 C5U134 C5 U13 4 C5U234 C5 U23 4 C6U111 C6 U11 1 C6U221 C6 U22 1 C6U331 C6 U33 1 C6U121 C6 U12 1 C6U131 C6 U13 1 C6U231 C6 U23 1 C6U112 C6 U11 2 C6U222 C6 U22 2 C6U332 C6 U33 2 C6U122 C6 U12 2 C6U132 C6 U13 2 C6U232 C6 U23 2 C6U113 C6 U11 3 C6U223 C6 U22 3 C6U333 C6 U33 3 C6U123 C6 U12 3 C6U133 C6 U13 3 C6U233 C6 U23 3 C6U114 C6 U11 4 C6U224 C6 U22 4 C6U334 C6 U33 4 C6U124 C6 U12 4 C6U134 C6 U13 4 C6U234 C6 U23 4 loop_ _atom_site_U_Fourier_param_id _atom_site_U_Fourier_param_cos _atom_site_U_Fourier_param_sin AsU111 0.00124(11) 0.00062(11) AsU221 0.00032(11) 0.00147(11) AsU331 0.00257(12) 0.00033(12) AsU121 -0.00038(9) -0.00100(9) AsU131 -0.00065(9) -0.00170(9) AsU231 -0.00070(9) 0.00153(9) AsU112 0.00096(11) -0.00059(11) AsU222 0.00011(11) -0.00115(12) AsU332 0.00199(12) -0.00136(12) AsU122 -0.00004(9) 0.00054(9) AsU132 -0.00122(9) 0.00081(9) AsU232 -0.00063(10) -0.00038(10) AsU113 0.00216(12) -0.00019(12) AsU223 0.00043(14) 0.00051(14) AsU333 0.00441(15) -0.00059(14) AsU123 -0.00118(11) -0.00035(10) AsU133 -0.00227(11) 0.00011(10) AsU233 0.00128(12) 0.00041(12) AsU114 0.00029(15) 0.00108(15) AsU224 -0.00060(17) 0.00132(17) AsU334 0.00157(17) 0.00211(17) AsU124 0.00030(13) -0.00074(13) AsU134 -0.00054(13) -0.00153(13) AsU234 -0.00008(14) 0.00117(15) Cl1U111 0.0072(3) 0.0048(3) Cl1U221 0.0019(3) 0.0006(3) Cl1U331 0.0017(3) -0.0009(3) Cl1U121 -0.0009(2) -0.0017(2) Cl1U131 0.0028(2) 0.0012(2) Cl1U231 -0.0028(2) -0.0009(2) Cl1U112 -0.0008(4) -0.0015(3) Cl1U222 0.0017(3) 0.0016(3) Cl1U332 -0.0005(3) -0.0006(3) Cl1U122 -0.0017(3) -0.0019(2) Cl1U132 0.0018(2) 0.0004(2) Cl1U232 0.0002(2) 0.0012(2) Cl1U113 0.0016(4) -0.0061(4) Cl1U223 0.0004(3) -0.0010(3) Cl1U333 -0.0012(3) -0.0011(3) Cl1U123 -0.0003(3) 0.0008(3) Cl1U133 0.0018(3) -0.0009(3) Cl1U233 0.0007(3) 0.0009(3) Cl1U114 0.0037(4) 0.0040(4) Cl1U224 -0.0012(4) 0.0025(4) Cl1U334 -0.0012(4) 0.0006(4) Cl1U124 0.0010(3) -0.0022(3) Cl1U134 0.0023(3) -0.0033(3) Cl1U234 -0.0005(3) 0.0002(3) S1U111 0.0001(3) -0.0031(3) S1U221 -0.0018(3) 0.0013(3) S1U331 0.0017(4) 0.0100(4) S1U121 0.0003(2) 0.0000(2) S1U131 0.0022(3) -0.0003(2) S1U231 -0.0017(3) 0.0046(3) S1U112 -0.0006(3) 0.0003(3) S1U222 0.0032(3) -0.0037(4) S1U332 0.0035(3) 0.0007(4) S1U122 -0.0005(2) 0.0002(2) S1U132 0.0000(2) 0.0019(3) S1U232 0.0018(3) -0.0033(3) S1U113 -0.0005(3) 0.0003(3) S1U223 0.0013(4) 0.0018(4) S1U333 0.0030(4) 0.0116(5) S1U123 -0.0002(3) 0.0004(3) S1U133 0.0000(3) 0.0010(3) S1U233 0.0006(3) 0.0047(3) S1U114 -0.0001(4) -0.0022(4) S1U224 -0.0038(5) -0.0017(5) S1U334 -0.0090(5) 0.0014(5) S1U124 -0.0002(3) 0.0008(3) S1U134 -0.0010(3) 0.0003(3) S1U234 -0.0035(4) -0.0005(4) S2U111 0.0032(3) 0.0067(4) S2U221 0.0018(3) -0.0003(3) S2U331 0.0022(3) 0.0002(3) S2U121 -0.0016(2) -0.0005(3) S2U131 0.0009(2) -0.0023(3) S2U231 -0.0011(2) -0.0002(2) S2U112 -0.0092(4) 0.0063(4) S2U222 0.0021(3) -0.0015(3) S2U332 0.0004(3) 0.0005(3) S2U122 0.0000(3) 0.0017(3) S2U132 0.0020(2) -0.0019(3) S2U232 0.0001(2) -0.0006(2) S2U113 -0.0085(4) 0.0001(4) S2U223 -0.0003(3) -0.0014(3) S2U333 -0.0012(3) -0.0007(3) S2U123 -0.0008(3) 0.0022(3) S2U133 0.0005(3) 0.0007(3) S2U233 0.0004(3) -0.0007(3) S2U114 -0.0019(5) -0.0082(5) S2U224 0.0002(4) -0.0030(4) S2U334 -0.0008(4) -0.0013(3) S2U124 0.0003(3) 0.0004(3) S2U134 0.0001(3) 0.0031(3) S2U234 -0.0002(3) -0.0006(3) C1U111 0.0000(11) 0.0026(11) C1U221 0.0010(10) -0.0010(11) C1U331 0.0013(11) 0.0023(12) C1U121 0.0010(9) 0.0010(9) C1U131 0.0016(9) -0.0033(9) C1U231 -0.0009(9) 0.0016(9) C1U112 0.0013(11) 0.0016(11) C1U222 -0.0002(11) -0.0010(11) C1U332 -0.0032(12) -0.0027(11) C1U122 0.0022(9) 0.0008(9) C1U132 0.0017(9) 0.0016(9) C1U232 0.0004(10) -0.0010(9) C1U113 -0.0016(12) -0.0009(13) C1U223 0.0010(13) -0.0004(13) C1U333 0.0031(14) -0.0019(13) C1U123 -0.0001(10) 0.0004(10) C1U133 -0.0010(10) 0.0016(10) C1U233 0.0018(11) 0.0000(11) C1U114 -0.0012(15) 0.0017(15) C1U224 0.0015(16) 0.0009(16) C1U334 0.0041(16) 0.0019(16) C1U124 0.0005(12) 0.0001(13) C1U134 -0.0019(12) -0.0004(13) C1U234 -0.0007(13) 0.0014(14) C2U111 0.0006(13) 0.0036(13) C2U221 0.0011(12) -0.0011(13) C2U331 0.0021(12) 0.0035(13) C2U121 0.0020(10) -0.0014(10) C2U131 0.0028(10) 0.0009(10) C2U231 0.0010(10) 0.0005(10) C2U112 0.0016(13) 0.0025(14) C2U222 -0.0011(13) -0.0042(13) C2U332 -0.0004(13) -0.0022(12) C2U122 0.0027(11) 0.0016(11) C2U132 0.0029(11) 0.0020(10) C2U232 0.0001(10) -0.0033(10) C2U113 0.0010(15) 0.0008(15) C2U223 -0.0010(16) -0.0018(16) C2U333 0.0050(15) -0.0016(14) C2U123 0.0023(12) -0.0018(12) C2U133 -0.0002(12) 0.0015(11) C2U233 0.0025(12) -0.0016(12) C2U114 -0.0008(17) 0.0031(17) C2U224 0.0002(18) 0.0008(19) C2U334 0.0000(16) 0.0047(16) C2U124 0.0011(14) -0.0023(14) C2U134 0.0033(13) -0.0004(14) C2U234 0.0011(15) 0.0004(15) C3U111 0.0043(15) 0.0043(13) C3U221 0.0011(12) 0.0012(12) C3U331 0.0027(11) -0.0024(12) C3U121 0.0013(10) -0.0034(10) C3U131 -0.0011(10) -0.0014(10) C3U231 -0.0033(9) -0.0010(10) C3U112 0.0041(17) -0.0020(14) C3U222 -0.0012(13) -0.0013(12) C3U332 -0.0049(13) 0.0005(11) C3U122 0.0028(12) -0.0010(10) C3U132 0.0035(12) 0.0007(10) C3U232 -0.0033(10) -0.0008(10) C3U113 -0.0009(18) -0.0021(17) C3U223 -0.0004(15) -0.0013(14) C3U333 -0.0012(14) -0.0001(14) C3U123 0.0009(13) -0.0009(13) C3U133 0.0005(13) 0.0000(12) C3U233 -0.0021(12) -0.0009(12) C3U114 0.0095(19) -0.0026(19) C3U224 -0.0012(18) 0.0012(18) C3U334 0.0042(16) -0.0013(16) C3U124 -0.0007(15) -0.0018(15) C3U134 -0.0063(15) 0.0024(14) C3U234 0.0029(15) -0.0005(14) C4U111 0.0014(14) 0.0060(14) C4U221 0.0028(12) -0.0024(12) C4U331 -0.0001(12) -0.0021(13) C4U121 0.0014(10) -0.0012(10) C4U131 -0.0015(10) -0.0008(11) C4U231 -0.0020(10) 0.0003(10) C4U112 0.0010(14) 0.0025(17) C4U222 0.0009(12) -0.0023(13) C4U332 0.0001(12) 0.0000(13) C4U122 0.0022(10) -0.0022(11) C4U132 0.0007(10) -0.0016(12) C4U232 -0.0017(10) 0.0023(11) C4U113 -0.0016(17) 0.0072(18) C4U223 -0.0012(14) -0.0031(14) C4U333 -0.0024(14) 0.0002(14) C4U123 -0.0005(12) 0.0000(12) C4U133 0.0011(13) -0.0013(13) C4U233 0.0016(12) -0.0014(12) C4U114 -0.0106(19) -0.0057(18) C4U224 -0.0010(17) -0.0025(17) C4U334 -0.0034(17) -0.0026(16) C4U124 0.0011(14) -0.0021(14) C4U134 0.0051(14) 0.0031(14) C4U234 0.0010(15) 0.0027(14) C5U111 0.0037(14) 0.0048(14) C5U221 0.0022(12) -0.0014(12) C5U331 0.0035(12) -0.0029(11) C5U121 -0.0001(10) 0.0018(10) C5U131 0.0012(10) -0.0015(10) C5U231 -0.0020(10) 0.0028(10) C5U112 0.0011(14) 0.0090(17) C5U222 -0.0011(12) -0.0034(13) C5U332 0.0012(11) 0.0001(12) C5U122 0.0025(10) -0.0012(12) C5U132 0.0004(10) -0.0028(11) C5U232 -0.0008(10) 0.0029(11) C5U113 0.0009(16) 0.0059(17) C5U223 -0.0040(14) -0.0011(15) C5U333 -0.0016(12) 0.0018(13) C5U123 -0.0010(12) 0.0007(13) C5U133 0.0014(12) 0.0001(12) C5U233 0.0023(12) -0.0012(12) C5U114 -0.0083(18) -0.0016(18) C5U224 -0.0040(17) 0.0005(17) C5U334 -0.0021(15) 0.0001(15) C5U124 -0.0037(14) 0.0025(14) C5U134 0.0023(14) 0.0000(13) C5U234 0.0044(14) 0.0000(14) C6U111 0.0032(11) 0.0051(13) C6U221 0.0011(10) -0.0008(11) C6U331 -0.0006(10) 0.0040(11) C6U121 0.0005(9) 0.0008(9) C6U131 -0.0009(9) -0.0024(10) C6U231 -0.0014(9) -0.0014(9) C6U112 -0.0035(13) 0.0027(13) C6U222 0.0004(11) -0.0015(11) C6U332 -0.0031(11) 0.0014(11) C6U122 0.0009(10) -0.0007(9) C6U132 0.0030(10) -0.0011(9) C6U232 0.0003(9) 0.0001(9) C6U113 -0.0061(15) -0.0033(14) C6U223 0.0009(13) -0.0004(13) C6U333 -0.0001(12) -0.0012(12) C6U123 0.0021(11) 0.0014(11) C6U133 0.0001(11) 0.0010(11) C6U233 -0.0010(11) 0.0010(11) C6U114 -0.0003(17) -0.0076(17) C6U224 0.0011(16) -0.0002(16) C6U334 0.0031(15) -0.0006(15) C6U124 0.0019(13) 0.0006(13) C6U134 -0.0007(13) 0.0031(13) C6U234 -0.0013(13) -0.0024(13) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_ssg_symmetry_1 _geom_bond_site_ssg_symmetry_2 _geom_bond_distance_av _geom_bond_distance_min _geom_bond_distance_max _geom_bond_publ_flag As Cl1 ? ? 2.292(3) 2.271(3) 2.314(3) no As S1 ? ? 2.208(3) 2.200(3) 2.214(3) no As S2 ? ? 2.215(3) 2.199(3) 2.232(3) no S1 C1 ? ? 1.763(9) 1.755(9) 1.770(9) no S2 C6 ? ? 1.765(8) 1.759(8) 1.774(8) no C1 C2 ? ? 1.396(12) 1.386(12) 1.405(12) no C1 C3 ? ? 2.401(12) 2.387(12) 2.416(12) no C1 C5 ? ? 2.413(14) 2.390(13) 2.426(13) no C1 C6 ? ? 1.397(13) 1.386(13) 1.408(14) no C1 H2 ? ? 2(4) 2(4) 2(3) no C2 C3 ? ? 1.378(13) 1.362(13) 1.396(13) no C2 C4 ? ? 2.401(14) 2.380(14) 2.415(14) no C2 C6 ? ? 2.418(12) 2.401(13) 2.433(13) no C2 H2 ? ? 1(4) 1(3) 1(3) no C2 H3 ? ? 2(3) 2(3) 2(3) no C3 C4 ? ? 1.392(14) 1.363(14) 1.407(13) no C3 C5 ? ? 2.403(13) 2.375(13) 2.421(13) no C3 H2 ? ? 2(3) 2(3) 2(4) no C3 H3 ? ? 1(3) 1(3) 1(3) no C3 H4 ? ? 2(3) 2(3) 2(3) no C4 C5 ? ? 1.378(12) 1.362(12) 1.393(12) no C4 C6 ? ? 2.402(12) 2.382(12) 2.421(12) no C4 H5 ? ? 2(4) 2(3) 2(3) no C4 H3 ? ? 2(4) 2(4) 2(3) no C4 H4 ? ? 1(3) 1(3) 1(3) no C5 C6 ? ? 1.395(13) 1.368(13) 1.408(13) no C5 H5 ? ? 1(3) 1(2) 1(3) no C5 H4 ? ? 2(3) 2(3) 2(3) no C6 H5 ? ? 2(3) 2(3) 2(2) no H5 H4 ? ? 2.3346 2.3081 2.3583 no H2 H3 ? ? 2.3371 2.311 2.3619 no H3 H4 ? ? 2.3485 2.3088 2.3688 no H3 H4 ? 2_5855 2.4779 2.3074 2.6465 no