#------------------------------------------------------------------------------ #$Date: 2019-11-08 00:35:50 +0200 (Fri, 08 Nov 2019) $ #$Revision: 224292 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/04/92/7049252.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_7049252 loop_ _publ_author_name 'Lu, Haijiao' 'Jethwa, Rajesh B.' 'Jenkinson, Kellie J.' 'Wheatley, Andrew E. H.' 'Hao, Hongxun' 'Wright, Dominic S.' 'Pike, Sebastian D.' _publ_section_title ; A simple one-step synthetic route to access a range of metal-doped polyoxovanadate clusters. ; _journal_issue 14 _journal_name_full 'Dalton transactions (Cambridge, England : 2003)' _journal_page_first 4555 _journal_page_last 4564 _journal_paper_doi 10.1039/c8dt05072d _journal_volume 48 _journal_year 2019 _chemical_formula_moiety 'C29.33 H87.45 Bi2 Br1 Cu0.50 O47.67 S14.67 V12' _chemical_formula_sum 'C29.33 H87.45 Bi2 Br Cu0.5 O47.67 S14.67 V12' _chemical_formula_weight 2814.26 _chemical_name_systematic '[Bi2(DMSO)6V12O33Br]2[Cu(DMSO)6]11DMSO' _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens difmap _atom_sites_solution_primary direct _audit_creation_date 2019-02-19 _audit_creation_method CRYSTALS_ver_14.61 _audit_update_record ; 2019-02-19 deposited with the CCDC. 2019-03-06 downloaded from the CCDC. ; _cell_angle_alpha 119.3381(11) _cell_angle_beta 90.7032(13) _cell_angle_gamma 107.7103(14) _cell_formula_units_Z 2 _cell_length_a 17.5211(4) _cell_length_b 17.6944(5) _cell_length_c 17.7072(4) _cell_measurement_reflns_used 57023 _cell_measurement_temperature 180 _cell_measurement_theta_max 134 _cell_measurement_theta_min 5 _cell_volume 4471.9(2) _computing_cell_refinement 'Apex2 (Bruker AXS, 2006)' _computing_data_collection 'Apex2 (Bruker AXS, 2006)' _computing_data_reduction 'Apex2 (Bruker AXS, 2006)' _computing_molecular_graphics 'CAMERON (Watkin et al., 1996)' _computing_publication_material 'CRYSTALS (Betteridge et al., 2003)' _computing_structure_refinement 'CRYSTALS (Betteridge et al., 2003)' _computing_structure_solution 'SIR92 (Altomare et al., 1994)' _diffrn_ambient_temperature 180 _diffrn_measured_fraction_theta_full 0.977 _diffrn_measured_fraction_theta_max 0.977 _diffrn_measurement_device Area _diffrn_measurement_device_type 'Bruker Kappa Apex2' _diffrn_measurement_method \w/2\q _diffrn_radiation_monochromator graphite _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_av_R_equivalents 0.063 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_number 56232 _diffrn_reflns_theta_full 68.015 _diffrn_reflns_theta_max 68.015 _diffrn_reflns_theta_min 2.699 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 22.147 _exptl_absorpt_correction_T_max 0.11 _exptl_absorpt_correction_T_min 0.11 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS (Siemens, 1996)' _exptl_crystal_colour red _exptl_crystal_density_diffrn 2.090 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 2741.818 _exptl_crystal_size_max 0.230 _exptl_crystal_size_mid 0.150 _exptl_crystal_size_min 0.100 _refine_diff_density_max 5.17 _refine_diff_density_min -2.03 _refine_ls_extinction_method None _refine_ls_goodness_of_fit_ref 0.9948 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 1082 _refine_ls_number_reflns 15835 _refine_ls_number_restraints 702 _refine_ls_R_factor_all 0.0700 _refine_ls_R_factor_gt 0.0525 _refine_ls_shift/su_max 0.0198648 _refine_ls_shift/su_mean 0.0008398 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details ; Method= Modified Sheldrick w=1/[\s^2^(F^2^) + ( 0.04P)^2^ +72.90P] ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 ; _refine_ls_weighting_scheme calc _refine_ls_wR_factor_all 0.1231 _refine_ls_wR_factor_gt 0.1157 _refine_ls_wR_factor_ref 0.1231 _reflns_limit_h_max 20 _reflns_limit_h_min -20 _reflns_limit_k_max 18 _reflns_limit_k_min -21 _reflns_limit_l_max 21 _reflns_limit_l_min 0 _reflns_number_gt 12597 _reflns_number_total 15911 _reflns_threshold_expression I>2.0\s(I) _oxford_diffrn_Wilson_B_factor 1.59 _oxford_diffrn_Wilson_scale 330.59 _oxford_refine_ls_r_factor_ref 0.0700 _oxford_refine_ls_scale 0.059020(7) _oxford_reflns_number_all 15835 _oxford_reflns_threshold_expression_ref I>-3.0\s(I) _oxford_structure_analysis_title 'SP_B1_0066 in P-1' _iucr_refine_instructions_details ; # # Punched on 19/02/19 at 9:40:27 # #LIST 12 BLOCK SCALE X'S U'S EQUIV PART(1001,OCC) PART(1002,OCC) WEIGHT -1 PART(1002,OCC) EQUIV PART(6001,OCC) PART(6002,OCC) WEIGHT -1 PART(6002,OCC) EQUIV PART(7001,OCC) PART(7002,OCC) WEIGHT -1 PART(7002,OCC) EQUIV PART(5001,OCC) RIDE C ( 1,X'S) H ( 11,X'S) H ( 12,X'S) H ( 13,X'S) RIDE C ( 2,X'S) H ( 21,X'S) H ( 22,X'S) H ( 23,X'S) RIDE C ( 3,X'S) H ( 31,X'S) H ( 32,X'S) H ( 33,X'S) RIDE C ( 5,X'S) H ( 51,X'S) H ( 52,X'S) H ( 53,X'S) RIDE C ( 6,X'S) H ( 61,X'S) H ( 62,X'S) H ( 63,X'S) RIDE C ( 7,X'S) H ( 71,X'S) H ( 72,X'S) H ( 73,X'S) RIDE C ( 8,X'S) H ( 81,X'S) H ( 82,X'S) H ( 83,X'S) RIDE C ( 9,X'S) H ( 91,X'S) H ( 92,X'S) H ( 93,X'S) RIDE C ( 10,X'S) H ( 101,X'S) H ( 102,X'S) H ( 103,X'S) RIDE C ( 11,X'S) H ( 111,X'S) H ( 112,X'S) H ( 113,X'S) RIDE C ( 12,X'S) H ( 121,X'S) H ( 122,X'S) H ( 123,X'S) RIDE C ( 13,X'S) H ( 131,X'S) H ( 132,X'S) H ( 133,X'S) RIDE C ( 14,X'S) H ( 141,X'S) H ( 142,X'S) H ( 143,X'S) RIDE C ( 18,X'S) H ( 181,X'S) H ( 182,X'S) H ( 183,X'S) RIDE C ( 19,X'S) H ( 191,X'S) H ( 192,X'S) H ( 193,X'S) RIDE C ( 20,X'S) H ( 201,X'S) H ( 202,X'S) H ( 203,X'S) RIDE C ( 28,X'S) H ( 281,X'S) H ( 282,X'S) H ( 283,X'S) RIDE C ( 24,X'S) H ( 241,X'S) H ( 242,X'S) H ( 243,X'S) H ( 244,X'S) RIDE C ( 25,X'S) H ( 251,X'S) H ( 252,X'S) H ( 253,X'S) H ( 254,X'S) RIDE C ( 26,X'S) H ( 261,X'S) H ( 262,X'S) H ( 263,X'S) H ( 264,X'S) RIDE C ( 27,X'S) H ( 271,X'S) H ( 272,X'S) H ( 273,X'S) H ( 274,X'S) RIDE C ( 22,X'S) H ( 221,X'S) H ( 222,X'S) H ( 223,X'S) H ( 224,X'S) RIDE C ( 4,X'S) H ( 41,X'S) H ( 42,X'S) H ( 43,X'S) RIDE C ( 200,X'S) H (2001,X'S) H (2002,X'S) H (2003,X'S) RIDE C ( 201,X'S) H (2011,X'S) H (2012,X'S) H (2013,X'S) RIDE C ( 17,X'S) H ( 171,X'S) H ( 172,X'S) H ( 173,X'S) RIDE C ( 15,X'S) H ( 151,X'S) H ( 152,X'S) H ( 153,X'S) RIDE C ( 167,X'S) H (1671,X'S) H (1672,X'S) H (1673,X'S) RIDE C ( 168,X'S) H (1681,X'S) H (1682,X'S) H (1683,X'S) RIDE C ( 210,X'S) H (2101,X'S) H (2102,X'S) H (2103,X'S) RIDE C ( 211,X'S) H (2111,X'S) H (2112,X'S) H (2113,X'S) RIDE C ( 221,X'S) H (2211,X'S) H (2212,X'S) H (2213,X'S) RIDE C ( 220,X'S) H (2201,X'S) H (2202,X'S) H (2203,X'S) END # # Punched on 19/02/19 at 9:40:27 # #LIST 16 NO REM HREST START (DO NOT REMOVE THIS LINE) SAME O(35) S(2) C(3) C(4) AND CONT O(35) S(2) C(4) C(3) AND CONT O(35) S(200) C(200) C(201) AND CONT O(35) S(200) C(201) C(200) DELU 0.015 O(35) S(2) C(3) C(4) AND CONT O(35) S(2) C(4) C(3) AND CONT O(35) S(200) C(200) C(201) AND CONT O(35) S(200) C(201) C(200) SIMU 0.015 O(35) S(2) C(3) C(4) AND CONT O(35) S(2) C(4) C(3) AND CONT O(35) S(200) C(200) C(201) AND CONT O(35) S(200) C(201) C(200) SAME O(451) S(24) C(24) C(25) AND CONT O(451) S(24) C(25) C(24) AND CONT O(450) S(14) C(24) C(25) AND CONT O(450) S(14) C(25) C(24) DELU 0.015 O(451) S(24) C(24) C(25) AND CONT O(451) S(24) C(25) C(24) AND CONT O(450) S(14) C(24) C(25) AND CONT O(450) S(14) C(25) C(24) SIMU 0.015 O(451) S(24) C(24) C(25) AND CONT O(451) S(24) C(25) C(24) AND CONT O(450) S(14) C(24) C(25) AND CONT O(450) S(14) C(25) C(24) SAME O(44) S(25) C(26) C(27) AND CONT O(44) S(25) C(27) C(26) AND CONT O(44) S(15) C(26) C(27) AND CONT O(44) S(15) C(27) C(26) DELU 0.015 O(44) S(25) C(26) C(27) AND CONT O(44) S(25) C(27) C(26) AND CONT O(44) S(15) C(26) C(27) AND CONT O(44) S(15) C(27) C(26) SIMU 0.015 O(44) S(25) C(26) C(27) AND CONT O(44) S(25) C(27) C(26) AND CONT O(44) S(15) C(26) C(27) AND CONT O(44) S(15) C(27) C(26) SAME O(47) S(101) C(22) C(23) AND CONT O(47) S(101) C(23) C(22) AND CONT O(47) S(100) C(23) C(22) AND CONT O(47) S(100) C(22) C(23) DELU 0.015 O(47) S(101) C(22) C(23) AND CONT O(47) S(101) C(23) C(22) AND CONT O(47) S(100) C(23) C(22) AND CONT O(47) S(100) C(22) C(23) SIMU 0.015 O(47) S(101) C(22) C(23) AND CONT O(47) S(101) C(23) C(22) AND CONT O(47) S(100) C(23) C(22) AND CONT O(47) S(100) C(22) C(23) SAME O(42) S(9) C(15) C(17) AND CONT O(42) S(9) C(17) C(15) DELU 0.015 O(42) S(9) C(15) C(17) AND CONT O(42) S(9) C(17) C(15) SIMU 0.015 O(42) S(9) C(15) C(17) AND CONT O(42) S(9) C(17) C(15) SAME O(45) S(45) C(167) C(168) AND CONT O(45) S(45) C(168) C(167) AND CONT O(43) S(13) C(19) C(20) AND CONT O(43) S(13) C(20) C(19) DELU 0.015 O(45) S(45) C(167) C(168) AND CONT O(45) S(45) C(168) C(167) AND CONT O(43) S(13) C(19) C(20) AND CONT O(43) S(13) C(20) C(19) SIMU 0.015 O(45) S(45) C(167) C(168) AND CONT O(45) S(45) C(168) C(167) AND CONT O(43) S(13) C(19) C(20) AND CONT O(43) S(13) C(20) C(19) SAME O(480) S(110) C(210) C(220) AND CONT O(480) S(110) C(220) C(210) AND CONT O(481) S(111) C(211) C(221) AND CONT O(481) S(111) C(221) C(211) DELU 0.015 O(480) S(110) C(210) C(220) AND CONT O(480) S(110) C(220) C(210) AND CONT O(481) S(111) C(211) C(221) AND CONT O(481) S(111) C(221) C(211) SIMU 0.015 O(480) S(110) C(210) C(220) AND CONT O(480) S(110) C(220) C(210) AND CONT O(481) S(111) C(211) C(221) AND CONT O(481) S(111) C(221) C(211) REM HREST END (DO NOT REMOVE THIS LINE) END ; _cod_data_source_file c8dt05072d2.cif _cod_data_source_block 2Br-Cu _cod_depositor_comments ; The following automatic conversions were performed: '_exptl_absorpt_correction_type' value 'Multi-scan' changed to 'multi-scan' according to /home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26. Automatic conversion script Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas Adding full bibliography for 7049248--7049252.cif. ; _cod_original_cell_volume 4471.94(10) _cod_original_sg_symbol_H-M 'P -1 ' _cod_original_formula_sum 'C29.33 H87.45 Bi2 Br1 Cu0.50 O47.67 S14.67 V12' _cod_database_code 7049252 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z 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_occupancy _atom_site_adp_type _atom_site_refinement_flags_posn _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.0231(11) 0.2884(11) 0.4852(10) 0.0752 1.0000 Uani . . . . C2 C -0.1131(8) 0.1437(13) 0.3713(12) 0.0743 1.0000 Uani . . . . C3 C -0.036(2) 0.1377(12) 0.1749(15) 0.0615 0.297(10) Uani D P 1 1 S200 S -0.0448(2) -0.0450(3) 0.1038(2) 0.0385 0.703(10) Uani D P 1 2 C5 C -0.1420(6) -0.1166(8) 0.3238(8) 0.0386 1.0000 Uani . . . . C6 C -0.0280(7) -0.1485(9) 0.3976(8) 0.0446 1.0000 Uani . . . . C7 C 0.7413(6) 0.2456(8) 0.4732(7) 0.0375 1.0000 Uani . . . . C8 C 0.6262(6) 0.1770(8) 0.5472(7) 0.0315 1.0000 Uani . . . . C9 C 0.7227(8) 0.1534(15) 0.1719(11) 0.0891 1.0000 Uani . . . . C10 C 0.5948(8) 0.1346(9) 0.0728(7) 0.0466 1.0000 Uani . . . . C11 C 0.7476(9) 0.4448(9) 0.4337(12) 0.0792 1.0000 Uani . . . . C12 C 0.6229(8) 0.4393(8) 0.3404(8) 0.0435 1.0000 Uani . . . . C19 C 0.5896(4) 0.9335(7) 0.2000(5) 0.0511 1.0000 Uani D . . . C20 C 0.6421(5) 0.9428(8) 0.3426(6) 0.0572 1.0000 Uani D . . . C24 C 0.3815(4) 0.5419(7) 0.3310(9) 0.1014 1.0000 Uani D . . . C25 C 0.2553(8) 0.4311(6) 0.2210(6) 0.0821 1.0000 Uani D . . . C26 C 0.1587(7) 0.7342(9) 0.3286(10) 0.1079 1.0000 Uani D . . . S1 S -0.00521(18) 0.1892(2) 0.3778(2) 0.0419 1.0000 Uani . . . . S2 S -0.0422(5) 0.0237(9) 0.1256(6) 0.0487 0.297(10) Uani D P 1 1 S3 S -0.03819(16) -0.06303(18) 0.37633(17) 0.0339 1.0000 Uani . . . . S4 S 0.63758(14) 0.23053(15) 0.48363(14) 0.0216 1.0000 Uani . . . . S5 S 0.63434(19) 0.18723(18) 0.18455(17) 0.0425 1.0000 Uani . . . . S6 S 0.64014(18) 0.40899(16) 0.41831(16) 0.0349 1.0000 Uani . . . . S13 S 0.68013(18) 0.9819(2) 0.2737(2) 0.0554 1.0000 Uani D . . . S14 S 0.2809(3) 0.5255(3) 0.3247(3) 0.0590 0.8496 Uani D . 3 1 S15 S 0.0620(4) 0.6593(5) 0.2777(4) 0.1385 0.8716 Uani D . 4 1 O1 O 0.1644(4) 0.0813(4) 0.4313(4) 0.0206 1.0000 Uani . . . . O2 O 0.1279(4) -0.0818(4) 0.1696(4) 0.0245 1.0000 Uani . . . . O3 O 0.1493(4) 0.1801(4) 0.2782(4) 0.0252 1.0000 Uani . . . . O4 O 0.1981(4) 0.2453(4) 0.4450(4) 0.0239 1.0000 Uani . . . . O5 O 0.1507(4) 0.0421(4) 0.1223(4) 0.0243 1.0000 Uani . . . . O6 O 0.1745(4) -0.0783(4) 0.3141(4) 0.0227 1.0000 Uani . . . . O7 O 0.2795(4) 0.2825(4) 0.2775(4) 0.0219 1.0000 Uani . . . . O8 O 0.3009(3) 0.1289(4) 0.5070(4) 0.0176 1.0000 Uani . . . . O9 O 0.3076(4) -0.0361(4) 0.4115(4) 0.0205 1.0000 Uani . . . . O10 O 0.2611(4) -0.0117(4) 0.0428(4) 0.0213 1.0000 Uani . . . . O11 O 0.2495(4) -0.1088(4) 0.1153(4) 0.0205 1.0000 Uani . . . . O12 O 0.3067(4) -0.1028(4) 0.2445(4) 0.0191 1.0000 Uani . . . . O13 O 0.2978(4) 0.1661(4) 0.1406(4) 0.0202 1.0000 Uani . . . . O14 O 0.3483(3) 0.2806(4) 0.5211(4) 0.0171 1.0000 Uani . . . . O15 O 0.3227(4) 0.3689(4) 0.4480(4) 0.0219 1.0000 Uani . . . . O16 O 0.4594(4) 0.2466(4) 0.6065(4) 0.0237 1.0000 Uani . . . . O17 O 0.4349(4) 0.0988(4) 0.4421(4) 0.0229 1.0000 Uani . . . . O18 O 0.3936(4) 0.0089(4) 0.1239(4) 0.0214 1.0000 Uani . . . . O19 O 0.4683(4) 0.2613(4) 0.4578(4) 0.0200 1.0000 Uani . . . . O20 O 0.4337(4) 0.3231(4) 0.3567(4) 0.0218 1.0000 Uani . . . . O21 O 0.4355(4) 0.1898(4) 0.1988(4) 0.0204 1.0000 Uani . . . . O22 O 0.2128(4) 0.2467(5) 0.5963(4) 0.0288 1.0000 Uani . . . . O23 O 0.1794(4) -0.0334(5) 0.4895(4) 0.0271 1.0000 Uani . . . . O24 O 0.1503(4) -0.2362(5) 0.1577(4) 0.0309 1.0000 Uani . . . . O25 O 0.1157(4) -0.1458(5) -0.0072(4) 0.0327 1.0000 Uani . . . . O26 O 0.1508(4) 0.1980(5) 0.1318(4) 0.0326 1.0000 Uani . . . . O27 O 0.1785(4) 0.3645(5) 0.3917(5) 0.0328 1.0000 Uani . . . . O28 O 0.4734(4) 0.4405(4) 0.5415(4) 0.0267 1.0000 Uani . . . . O29 O 0.3941(4) -0.1498(4) 0.1071(4) 0.0249 1.0000 Uani . . . . O30 O 0.4386(4) 0.0145(4) 0.2707(4) 0.0182 1.0000 Uani . . . . O31 O 0.4402(4) -0.0786(4) 0.3583(4) 0.0246 1.0000 Uani . . . . O32 O 0.3949(4) 0.0873(4) 0.0177(4) 0.0271 1.0000 Uani . . . . O33 O 0.4188(4) 0.3474(4) 0.2192(4) 0.0274 1.0000 Uani . . . . O34 O 0.0247(4) 0.1225(5) 0.3892(5) 0.0330 1.0000 Uani . . . . O35 O -0.0194(4) 0.0128(5) 0.2033(4) 0.0438 1.0000 Uani D . . . O36 O 0.0074(4) -0.0742(5) 0.2997(5) 0.0338 1.0000 Uani . . . . O37 O 0.5902(4) 0.1503(4) 0.3908(4) 0.0210 1.0000 Uani . . . . O38 O 0.5801(4) 0.1226(4) 0.2120(4) 0.0265 1.0000 Uani . . . . O39 O 0.6159(4) 0.3039(4) 0.3675(4) 0.0269 1.0000 Uani . . . . C27 C 0.0783(10) 0.5737(10) 0.1862(8) 0.1216 1.0000 Uani D . . . C22 C 0.8041(12) 0.3593(12) 0.0469(8) 0.1460 1.0000 Uani D . . . Cu1 Cu 0.5000 0.5000 0.0000 0.0279 1.0000 Uani S . . . V1 V 0.23757(9) 0.20294(10) 0.50153(9) 0.0178 1.0000 Uani . . . . V2 V 0.22426(9) 0.00511(10) 0.43105(10) 0.0185 1.0000 Uani . . . . V3 V 0.19501(9) -0.12649(10) 0.20524(10) 0.0202 1.0000 Uani . . . . V4 V 0.17823(9) -0.06347(10) 0.08135(10) 0.0215 1.0000 Uani . . . . V5 V 0.19610(9) 0.16475(11) 0.18175(10) 0.0204 1.0000 Uani . . . . V6 V 0.22612(10) 0.29561(11) 0.37360(10) 0.0206 1.0000 Uani . . . . V7 V 0.40962(9) 0.19902(10) 0.50917(9) 0.0157 1.0000 Uani . . . . V8 V 0.38833(9) -0.02148(10) 0.35041(9) 0.0163 1.0000 Uani . . . . V9 V 0.36347(9) -0.06682(10) 0.16404(9) 0.0160 1.0000 Uani . . . . V10 V 0.35700(9) 0.08340(10) 0.09784(9) 0.0175 1.0000 Uani . . . . V11 V 0.38195(9) 0.27145(10) 0.24636(9) 0.0168 1.0000 Uani . . . . V12 V 0.41236(9) 0.34213(10) 0.46576(9) 0.0174 1.0000 Uani . . . . Bi1 Bi 0.10055(2) 0.04552(3) 0.29522(2) 0.0233 1.0000 Uani . . . . Bi2 Bi 0.49825(2) 0.16914(2) 0.31473(2) 0.0162 1.0000 Uani . . . . Br1 Br 0.29747(5) 0.10824(6) 0.30115(6) 0.0177 1.0000 Uani . . . . S24 S 0.3143(12) 0.5448(8) 0.2646(16) 0.0921 0.1504 Uani D . 3 2 C4 C -0.1473(7) -0.029(2) 0.0958(17) 0.0531 0.297(10) Uani D P 1 1 C200 C -0.0580(10) 0.0303(7) 0.0739(7) 0.0581 0.703(10) Uani D P 1 2 C201 C -0.1462(5) -0.1114(9) 0.0846(6) 0.0655 0.703(10) Uani D P 1 2 O450 O 0.2639(6) 0.6022(5) 0.3258(6) 0.0666 0.8496 Uani D . 3 1 O451 O 0.2706(17) 0.6061(11) 0.316(3) 0.0888 0.1504 Uani D . 3 2 O44 O 0.0422(8) 0.6280(8) 0.3198(7) 0.1478 1.0000 Uani D . . . S25 S 0.1015(7) 0.6237(8) 0.2972(9) 0.1270 0.1284 Uani D . 4 2 O47 O 0.7408(9) 0.3595(9) 0.1730(9) 0.1495 1.0000 Uani D . . . S100 S 0.7510(6) 0.4033(8) 0.1187(8) 0.1415 0.540(12) Uani D P 6 2 S101 S 0.8176(6) 0.4032(9) 0.1520(8) 0.1247 0.460(12) Uani D P 6 1 C23 C 0.8213(12) 0.5040(7) 0.1746(12) 0.1482 1.0000 Uani D . . . O43 O 0.7316(4) 0.9289(6) 0.2266(5) 0.0662 1.0000 Uani D . . . H51 H -0.1748 -0.1232 0.3647 0.0580 1.0000 Uiso R . . . H52 H -0.1504 -0.1761 0.2731 0.0580 1.0000 Uiso R . . . H53 H -0.1559 -0.0784 0.3063 0.0579 1.0000 Uiso R . . . H61 H -0.0597 -0.1505 0.4409 0.0670 1.0000 Uiso R . . . H62 H 0.0286 -0.1328 0.4191 0.0669 1.0000 Uiso R . . . H63 H -0.0472 -0.2076 0.3440 0.0670 1.0000 Uiso R . . . H21 H -0.1385 0.1793 0.3606 0.1150 1.0000 Uiso R . . . H22 H -0.1226 0.1484 0.4265 0.1150 1.0000 Uiso R . . . H23 H -0.1357 0.0798 0.3244 0.1150 1.0000 Uiso R . . . H11 H -0.0043 0.3289 0.4877 0.1119 1.0000 Uiso R . . . H12 H 0.0072 0.2692 0.5264 0.1120 1.0000 Uiso R . . . H13 H 0.0811 0.3202 0.4987 0.1121 1.0000 Uiso R . . . H2001 H -0.0698 -0.0010 0.0104 0.0881 0.703(10) Uiso R P 1 2 H2002 H -0.1029 0.0487 0.0978 0.0880 0.703(10) Uiso R P 1 2 H2003 H -0.0090 0.0843 0.0971 0.0879 0.703(10) Uiso R P 1 2 H2011 H -0.1715 -0.1346 0.0252 0.1020 0.703(10) Uiso R P 1 2 H2012 H -0.1500 -0.1623 0.0921 0.1020 0.703(10) Uiso R P 1 2 H2013 H -0.1732 -0.0736 0.1257 0.1020 0.703(10) Uiso R P 1 2 H81 H 0.6540 0.2230 0.6065 0.0481 1.0000 Uiso R . . . H82 H 0.6497 0.1295 0.5228 0.0479 1.0000 Uiso R . . . H83 H 0.5693 0.1499 0.5454 0.0481 1.0000 Uiso R . . . H71 H 0.7768 0.2921 0.5292 0.0571 1.0000 Uiso R . . . H72 H 0.7498 0.1881 0.4529 0.0569 1.0000 Uiso R . . . H73 H 0.7536 0.2646 0.4315 0.0570 1.0000 Uiso R . . . H111 H 0.7708 0.5104 0.4580 0.1180 1.0000 Uiso R . . . H112 H 0.7676 0.4298 0.4733 0.1181 1.0000 Uiso R . . . H113 H 0.7631 0.4132 0.3780 0.1180 1.0000 Uiso R . . . H121 H 0.6513 0.5045 0.3653 0.0659 1.0000 Uiso R . . . H122 H 0.6432 0.4050 0.2889 0.0660 1.0000 Uiso R . . . H123 H 0.5657 0.4246 0.3246 0.0661 1.0000 Uiso R . . . H91 H 0.7574 0.1803 0.1432 0.1310 1.0000 Uiso R . . . H92 H 0.7516 0.1748 0.2290 0.1310 1.0000 Uiso R . . . H93 H 0.7050 0.0869 0.1367 0.1310 1.0000 Uiso R . . . H101 H 0.6336 0.1615 0.0470 0.0710 1.0000 Uiso R . . . H102 H 0.5848 0.0693 0.0439 0.0710 1.0000 Uiso R . . . H103 H 0.5446 0.1440 0.0662 0.0710 1.0000 Uiso R . . . H191 H 0.5519 0.9612 0.2305 0.0760 1.0000 Uiso R . . . H192 H 0.6012 0.9471 0.1542 0.0760 1.0000 Uiso R . . . H193 H 0.5677 0.8677 0.1754 0.0759 1.0000 Uiso R . . . H201 H 0.6055 0.9734 0.3725 0.0870 1.0000 Uiso R . . . H202 H 0.6867 0.9571 0.3852 0.0870 1.0000 Uiso R . . . H203 H 0.6136 0.8770 0.3088 0.0870 1.0000 Uiso R . . . H251 H 0.2698 0.3834 0.2224 0.1301 0.8496 Uiso R . 3 1 H252 H 0.2847 0.4482 0.1833 0.1299 0.8496 Uiso R . 3 1 H253 H 0.1982 0.4077 0.1984 0.1297 0.8496 Uiso R . 3 1 H241 H 0.3896 0.4898 0.3298 0.1571 0.8496 Uiso R . 3 1 H242 H 0.4137 0.5985 0.3838 0.1569 0.8496 Uiso R . 3 1 H243 H 0.3961 0.5450 0.2802 0.1569 0.8496 Uiso R . 3 1 H271 H 0.1130 0.6001 0.1573 0.1830 0.8716 Uiso R . 4 1 H272 H 0.0272 0.5309 0.1468 0.1830 0.8716 Uiso R . 4 1 H273 H 0.1041 0.5423 0.2033 0.1829 0.8716 Uiso R . 4 1 H261 H 0.1769 0.7708 0.3020 0.1650 0.8716 Uiso R . 4 1 H262 H 0.1595 0.7739 0.3902 0.1649 0.8716 Uiso R . 4 1 H263 H 0.1940 0.7002 0.3224 0.1649 0.8716 Uiso R . 4 1 H221 H 0.8191 0.3021 0.0187 0.2229 0.460(12) Uiso R P 6 1 H222 H 0.7446 0.3433 0.0256 0.2230 0.460(12) Uiso R P 6 1 H223 H 0.8403 0.4078 0.0358 0.2230 0.460(12) Uiso R P 6 1 H224 H 0.8269 0.3874 0.0156 0.1781 0.540(12) Uiso R P 6 2 H226 H 0.8137 0.3097 0.0399 0.1779 0.540(12) Uiso . P 6 2 H254 H 0.2310 0.4029 0.1602 0.1300 0.1504 Uiso R . 3 2 H255 H 0.2957 0.4008 0.2249 0.1300 0.1504 Uiso . . 3 2 H256 H 0.2175 0.4247 0.2536 0.1300 0.1504 Uiso . . 3 2 H41 H -0.1623 -0.0699 0.0329 0.0770 0.297(10) Uiso R P 1 1 H42 H -0.1716 0.0177 0.1135 0.0770 0.297(10) Uiso R P 1 1 H43 H -0.1663 -0.0634 0.1242 0.0770 0.297(10) Uiso R P 1 1 S7 S 0.56627(15) 0.64617(15) -0.04856(14) 0.0249 1.0000 Uani . . . . S9 S 0.57314(17) 0.60693(17) 0.19579(15) 0.0358 1.0000 Uani D . 2 2 S8 S 0.3808(2) 0.6309(2) 0.09656(19) 0.0433 1.0000 Uani . . . . O40 O 0.5523(4) 0.6295(4) 0.0284(4) 0.0319 1.0000 Uani . . . . O41 O 0.3945(5) 0.5459(5) 0.0847(5) 0.0380 1.0000 Uani . . . . O42 O 0.5711(4) 0.5281(4) 0.1032(3) 0.0328 1.0000 Uani D . . . C13 C 0.4965(6) 0.7012(7) -0.0497(7) 0.0325 1.0000 Uani . . . . C14 C 0.6593(6) 0.7429(7) -0.0044(6) 0.0305 1.0000 Uani . . . . C15 C 0.5915(6) 0.5677(5) 0.2643(4) 0.0423 1.0000 Uani D . 2 2 C18 C 0.2860(10) 0.6290(12) 0.1336(13) 0.0823 1.0000 Uani . . . . H131 H 0.5059 0.7188 -0.0932 0.0490 1.0000 Uiso R . . . H132 H 0.5054 0.7553 0.0073 0.0491 1.0000 Uiso R . . . H133 H 0.4417 0.6582 -0.0646 0.0489 1.0000 Uiso R . . . H141 H 0.6694 0.7646 -0.0448 0.0460 1.0000 Uiso R . . . H142 H 0.6558 0.7916 0.0513 0.0460 1.0000 Uiso R . . . H143 H 0.7028 0.7244 0.0042 0.0460 1.0000 Uiso R . . . H181 H 0.2753 0.6831 0.1436 0.1260 1.0000 Uiso R . . . H182 H 0.2894 0.6288 0.1878 0.1261 1.0000 Uiso R . . . H183 H 0.2428 0.5742 0.0893 0.1260 1.0000 Uiso R . . . C17 C 0.6690(5) 0.6910(5) 0.2225(5) 0.0615 1.0000 Uani D . 2 2 C28 C 0.4410(11) 0.7239(10) 0.1943(10) 0.0772 1.0000 Uani . . . . H281 H 0.4248 0.7759 0.2090 0.1180 1.0000 Uiso R . . . H282 H 0.4975 0.7386 0.1884 0.1181 1.0000 Uiso R . . . H283 H 0.4333 0.7094 0.2402 0.1180 1.0000 Uiso R . . . S45 S 0.9597(3) 0.6308(4) 0.0380(4) 0.0887 0.665(12) Uani D P 5 1 O45 O 0.8841(6) 0.5516(6) 0.0061(8) 0.0763 0.665(12) Uani D P 5 1 C167 C 0.9521(8) 0.7131(8) 0.1384(7) 0.0605 0.665(12) Uani D P 5 1 C168 C 0.9510(11) 0.6851(10) -0.0175(10) 0.0973 0.665(12) Uani D P 5 1 H1671 H 0.9552 0.6927 0.1786 0.0634 0.665(12) Uiso R P 5 1 H1672 H 0.9945 0.7712 0.1593 0.0634 0.665(12) Uiso R P 5 1 H1673 H 0.9007 0.7195 0.1334 0.0634 0.665(12) Uiso R P 5 1 H1681 H 1.0000 0.7366 0.0005 0.1383 0.665(12) Uiso R P 5 1 H1682 H 0.9419 0.6438 -0.0795 0.1383 0.665(12) Uiso R P 5 1 H1683 H 0.9065 0.7062 -0.0032 0.1383 0.665(12) Uiso R P 5 1 H264 H 0.1759 0.7698 0.3910 0.1318 0.1284 Uiso R . 4 2 H265 H 0.1266 0.7598 0.3117 0.1318 0.1284 Uiso . . 4 2 H266 H 0.2052 0.7353 0.3021 0.1318 0.1284 Uiso . . 4 2 H274 H 0.0459 0.5099 0.1602 0.1467 0.1284 Uiso R . 4 2 H275 H 0.0490 0.6041 0.1731 0.1467 0.1284 Uiso . . 4 2 H276 H 0.1275 0.5796 0.1636 0.1467 0.1284 Uiso . . 4 2 H244 H 0.4241 0.6004 0.3663 0.1255 0.1504 Uiso R . 3 2 H245 H 0.3531 0.5188 0.3631 0.1255 0.1504 Uiso . . 3 2 H246 H 0.4036 0.4929 0.2889 0.1255 0.1504 Uiso . . 3 2 H231 H 0.8295 0.5417 0.2327 0.1807 0.460(12) Uiso . P 6 1 H232 H 0.8643 0.5242 0.1478 0.1807 0.460(12) Uiso . P 6 1 H233 H 0.7706 0.4938 0.1432 0.1807 0.460(12) Uiso . P 6 1 H234 H 0.8036 0.5418 0.2198 0.1807 0.540(12) Uiso . P 6 2 H235 H 0.8673 0.4934 0.1913 0.1807 0.540(12) Uiso . P 6 2 H236 H 0.8349 0.5243 0.1332 0.1807 0.540(12) Uiso . P 6 2 H171 H 0.6706 0.7231 0.1922 0.0530 1.0000 Uiso R . 2 2 H172 H 0.6827 0.7340 0.2844 0.0530 1.0000 Uiso R . 2 2 H173 H 0.7072 0.6601 0.2058 0.0530 1.0000 Uiso R . 2 2 H151 H 0.5455 0.5200 0.2612 0.0429 1.0000 Uiso R . 2 2 H152 H 0.6097 0.6183 0.3236 0.0429 1.0000 Uiso R . 2 2 H153 H 0.6342 0.5444 0.2449 0.0429 1.0000 Uiso R . 2 2 H31 H 0.0195 0.1778 0.1960 0.0732 0.297(10) Uiso R P 1 1 H32 H -0.0642 0.1518 0.2228 0.0732 0.297(10) Uiso R P 1 1 H33 H -0.0607 0.1461 0.1327 0.0732 0.297(10) Uiso R P 1 1 O480 O 0.925(3) 0.337(3) 0.373(4) 0.1223 0.32(3) Uani D P 7 1 O481 O 0.9085(18) 0.324(2) 0.359(2) 0.1898 0.68(3) Uani D P 7 2 S110 S 0.9506(12) 0.417(2) 0.357(3) 0.1261 0.32(3) Uani D P 7 1 S111 S 0.9466(12) 0.3740(18) 0.3120(18) 0.1995 0.68(3) Uani D P 7 2 C210 C 1.0613(19) 0.489(4) 0.416(4) 0.1278 0.32(3) Uani D P 7 1 C211 C 1.043(2) 0.472(2) 0.392(3) 0.2006 0.68(3) Uani D P 7 2 C221 C 1.002(2) 0.301(3) 0.233(2) 0.2015 0.68(3) Uani D P 7 2 C220 C 0.975(3) 0.367(5) 0.241(3) 0.1371 0.32(3) Uani D P 7 1 H2101 H 1.0616 0.5246 0.4776 0.1616 0.32(3) Uiso R P 7 1 H2102 H 1.0921 0.4501 0.4077 0.1616 0.32(3) Uiso R P 7 1 H2103 H 1.0850 0.5286 0.3951 0.1616 0.32(3) Uiso R P 7 1 H2201 H 0.9272 0.3247 0.1977 0.1787 0.32(3) Uiso R P 7 1 H2202 H 1.0102 0.3349 0.2408 0.1787 0.32(3) Uiso R P 7 1 H2203 H 1.0030 0.4135 0.2283 0.1787 0.32(3) Uiso R P 7 1 H2111 H 1.0280 0.5191 0.4378 0.1895 0.68(3) Uiso R P 7 2 H2112 H 1.0729 0.4496 0.4156 0.1895 0.68(3) Uiso R P 7 2 H2113 H 1.0768 0.4979 0.3619 0.1895 0.68(3) Uiso R P 7 2 H2211 H 0.9644 0.2452 0.1849 0.1787 0.68(3) Uiso R P 7 2 H2212 H 1.0338 0.2864 0.2644 0.1787 0.68(3) Uiso R P 7 2 H2213 H 1.0377 0.3348 0.2106 0.1787 0.68(3) Uiso R P 7 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 C1 0.115(14) 0.068(10) 0.069(10) 0.032(8) 0.054(10) 0.072(10) C2 0.044(8) 0.118(14) 0.112(13) 0.081(12) 0.037(9) 0.053(9) C3 0.042(10) 0.083(10) 0.059(10) 0.039(10) 0.00(1) 0.018(9) S200 0.033(2) 0.052(3) 0.0269(19) 0.0226(18) 0.0029(15) 0.0066(18) C5 0.032(6) 0.054(7) 0.048(7) 0.037(6) 0.015(5) 0.020(5) C6 0.033(6) 0.055(8) 0.056(7) 0.039(6) 0.013(5) 0.010(6) C7 0.025(5) 0.050(7) 0.039(6) 0.026(5) 0.005(4) 0.009(5) C8 0.029(5) 0.047(6) 0.034(5) 0.030(5) 0.007(4) 0.016(5) C9 0.040(8) 0.19(2) 0.071(10) 0.092(13) 0.027(7) 0.030(10) C10 0.051(7) 0.062(8) 0.039(6) 0.031(6) 0.022(6) 0.025(6) C11 0.053(9) 0.029(7) 0.106(13) 0.012(8) -0.031(9) -0.006(6) C12 0.065(8) 0.030(6) 0.047(7) 0.028(5) 0.015(6) 0.017(6) C19 0.038(5) 0.068(6) 0.050(6) 0.030(5) 0.007(4) 0.023(5) C20 0.041(6) 0.083(7) 0.043(6) 0.029(5) 0.004(5) 0.022(5) C24 0.075(6) 0.061(6) 0.104(7) -0.003(6) 0.000(6) 0.025(6) C25 0.087(7) 0.051(6) 0.087(7) 0.022(5) -0.018(6) 0.022(6) C26 0.140(8) 0.125(8) 0.079(7) 0.056(6) 0.007(7) 0.067(7) S1 0.0399(15) 0.0582(18) 0.0557(17) 0.0407(15) 0.0253(13) 0.0323(14) S2 0.030(5) 0.081(7) 0.046(5) 0.044(5) 0.007(4) 0.015(4) S3 0.0316(13) 0.0358(14) 0.0369(13) 0.0220(11) 0.0118(11) 0.0097(11) S4 0.0252(11) 0.0210(11) 0.0199(10) 0.0109(9) 0.0032(9) 0.0096(9) S5 0.0584(18) 0.0295(13) 0.0248(13) 0.0110(11) 0.0204(12) 0.0022(12) S6 0.0567(17) 0.0203(12) 0.0232(12) 0.0076(10) 0.0106(11) 0.0142(11) S13 0.0344(16) 0.075(2) 0.0492(17) 0.0253(16) 0.0053(13) 0.0212(15) S14 0.059(2) 0.056(2) 0.064(2) 0.0348(19) 0.0055(19) 0.0155(19) S15 0.122(5) 0.155(6) 0.095(5) 0.016(4) 0.037(4) 0.080(5) O1 0.016(3) 0.029(3) 0.020(3) 0.016(3) 0.002(2) 0.006(3) O2 0.020(3) 0.027(3) 0.025(3) 0.016(3) 0.001(3) 0.003(3) O3 0.021(3) 0.029(3) 0.025(3) 0.013(3) 0.002(3) 0.008(3) O4 0.015(3) 0.033(4) 0.029(3) 0.018(3) 0.006(3) 0.010(3) O5 0.025(3) 0.024(3) 0.022(3) 0.011(3) 0.001(3) 0.007(3) O6 0.018(3) 0.025(3) 0.021(3) 0.011(3) 0.003(2) 0.004(3) O7 0.029(3) 0.021(3) 0.018(3) 0.011(3) 0.004(3) 0.010(3) O8 0.020(3) 0.024(3) 0.018(3) 0.016(3) 0.009(2) 0.010(3) O9 0.027(3) 0.020(3) 0.018(3) 0.013(3) 0.006(3) 0.007(3) O10 0.035(4) 0.016(3) 0.014(3) 0.008(2) 0.000(3) 0.009(3) O11 0.023(3) 0.021(3) 0.016(3) 0.011(3) 0.001(2) 0.004(3) O12 0.020(3) 0.017(3) 0.018(3) 0.009(2) 0.001(2) 0.003(2) O13 0.024(3) 0.021(3) 0.016(3) 0.009(2) 0.004(2) 0.009(3) O14 0.022(3) 0.016(3) 0.013(3) 0.007(2) 0.007(2) 0.006(2) O15 0.027(3) 0.023(3) 0.017(3) 0.011(3) 0.005(3) 0.010(3) O16 0.027(3) 0.025(3) 0.015(3) 0.008(3) 0.001(3) 0.008(3) O17 0.020(3) 0.025(3) 0.024(3) 0.015(3) 0.006(3) 0.006(3) O18 0.030(4) 0.021(3) 0.018(3) 0.013(3) 0.007(3) 0.011(3) O19 0.020(3) 0.026(3) 0.013(3) 0.008(2) 0.005(2) 0.009(3) O20 0.025(3) 0.018(3) 0.017(3) 0.008(2) 0.005(2) 0.003(3) O21 0.023(3) 0.014(3) 0.019(3) 0.006(2) 0.003(2) 0.006(3) O22 0.034(4) 0.033(4) 0.022(3) 0.015(3) 0.012(3) 0.013(3) O23 0.026(4) 0.034(4) 0.025(3) 0.020(3) 0.012(3) 0.007(3) O24 0.034(4) 0.024(3) 0.033(4) 0.017(3) 0.005(3) 0.005(3) O25 0.035(4) 0.031(4) 0.022(3) 0.013(3) -0.007(3) 0.002(3) O26 0.038(4) 0.038(4) 0.030(4) 0.020(3) 0.002(3) 0.021(3) O27 0.042(4) 0.039(4) 0.035(4) 0.023(3) 0.015(3) 0.029(4) O28 0.031(4) 0.019(3) 0.018(3) 0.006(3) 0.002(3) 0.000(3) O29 0.038(4) 0.023(3) 0.016(3) 0.009(3) 0.006(3) 0.015(3) O30 0.023(3) 0.019(3) 0.014(3) 0.009(2) 0.005(2) 0.008(3) O31 0.032(4) 0.028(3) 0.025(3) 0.017(3) 0.010(3) 0.020(3) O32 0.037(4) 0.025(3) 0.023(3) 0.016(3) 0.010(3) 0.008(3) O33 0.042(4) 0.024(3) 0.024(3) 0.017(3) 0.014(3) 0.012(3) O34 0.027(4) 0.054(5) 0.034(4) 0.027(4) 0.019(3) 0.027(3) O35 0.026(3) 0.064(4) 0.040(4) 0.029(3) -0.003(3) 0.011(3) O36 0.032(4) 0.024(4) 0.039(4) 0.017(3) 0.015(3) 0.001(3) O37 0.022(3) 0.023(3) 0.021(3) 0.012(3) 0.002(2) 0.011(3) O38 0.036(4) 0.027(3) 0.024(3) 0.015(3) 0.022(3) 0.018(3) O39 0.032(4) 0.017(3) 0.031(4) 0.013(3) 0.011(3) 0.007(3) C27 0.125(8) 0.132(9) 0.087(7) 0.026(7) 0.033(7) 0.073(7) C22 0.134(9) 0.158(9) 0.130(8) 0.083(8) 0.039(7) 0.017(8) Cu1 0.0509(13) 0.0137(9) 0.0134(9) 0.0078(7) 0.0043(8) 0.0031(9) V1 0.0180(7) 0.0242(8) 0.0157(7) 0.0124(6) 0.0072(6) 0.0096(6) V2 0.0172(7) 0.0211(7) 0.0205(7) 0.0145(6) 0.0060(6) 0.0043(6) V3 0.0205(8) 0.0185(8) 0.0196(7) 0.0115(6) 0.0016(6) 0.0015(6) V4 0.0227(8) 0.0200(8) 0.0182(7) 0.0103(6) -0.0032(6) 0.0028(6) V5 0.0241(8) 0.0235(8) 0.0181(7) 0.0127(6) 0.0015(6) 0.0107(7) V6 0.0259(8) 0.0231(8) 0.0195(7) 0.0125(6) 0.0066(6) 0.0144(7) V7 0.0159(7) 0.0184(7) 0.0116(7) 0.0072(6) 0.0030(5) 0.0056(6) V8 0.0197(7) 0.0172(7) 0.0154(7) 0.0104(6) 0.0035(6) 0.0074(6) V9 0.0212(8) 0.0146(7) 0.0141(7) 0.0082(6) 0.0038(6) 0.0072(6) V10 0.0269(8) 0.0147(7) 0.0130(7) 0.0087(6) 0.0062(6) 0.0074(6) V11 0.0240(8) 0.0140(7) 0.0153(7) 0.0095(6) 0.0054(6) 0.0069(6) V12 0.0209(8) 0.0151(7) 0.0138(7) 0.0067(6) 0.0048(6) 0.0048(6) Bi1 0.01519(18) 0.0302(2) 0.02445(18) 0.01490(15) 0.00457(13) 0.00670(14) Bi2 0.01919(17) 0.01616(16) 0.01475(16) 0.00883(13) 0.00535(12) 0.00650(13) Br1 0.0172(4) 0.0193(4) 0.0185(4) 0.0111(3) 0.0041(3) 0.0065(3) S24 0.091(8) 0.049(7) 0.093(8) 0.010(7) 0.009(7) 0.016(7) C4 0.031(8) 0.084(12) 0.051(10) 0.041(9) 0.004(9) 0.018(9) C200 0.060(8) 0.066(8) 0.047(7) 0.036(6) -0.004(7) 0.008(7) C201 0.045(7) 0.073(9) 0.041(7) 0.018(7) 0.009(6) -0.006(7) O450 0.070(6) 0.051(5) 0.071(6) 0.019(5) 0.000(5) 0.034(5) O451 0.094(13) 0.046(12) 0.090(13) 0.012(12) 0.005(12) 0.021(10) O44 0.154(8) 0.150(8) 0.098(8) 0.032(6) 0.015(7) 0.060(7) S25 0.149(8) 0.132(8) 0.091(7) 0.046(7) 0.012(7) 0.060(8) O47 0.137(8) 0.155(9) 0.130(8) 0.080(7) 0.052(7) 0.007(7) S100 0.115(7) 0.156(8) 0.142(8) 0.088(6) 0.035(6) 0.014(6) S101 0.125(8) 0.140(7) 0.126(7) 0.094(6) 0.028(6) 0.023(7) C23 0.138(9) 0.144(8) 0.153(9) 0.089(8) 0.032(8) 0.015(8) O43 0.046(5) 0.106(6) 0.056(5) 0.037(5) 0.013(4) 0.047(4) S7 0.0346(13) 0.0193(11) 0.0195(10) 0.0118(9) 0.0055(9) 0.0046(9) S9 0.0503(16) 0.0266(12) 0.0229(12) 0.0078(10) -0.0054(11) 0.0136(11) S8 0.0607(19) 0.0425(16) 0.0360(14) 0.0231(13) 0.0180(13) 0.0248(14) O40 0.051(5) 0.019(3) 0.023(3) 0.014(3) 0.008(3) 0.005(3) O41 0.047(5) 0.029(4) 0.037(4) 0.017(3) 0.013(3) 0.013(3) O42 0.047(4) 0.023(3) 0.022(3) 0.011(3) 0.002(3) 0.007(3) C13 0.032(6) 0.036(6) 0.034(6) 0.021(5) 0.011(4) 0.011(5) C14 0.031(6) 0.027(5) 0.029(5) 0.018(4) -0.002(4) 0.001(4) C15 0.058(6) 0.039(5) 0.022(4) 0.011(4) -0.001(4) 0.015(5) C18 0.066(11) 0.077(12) 0.118(15) 0.055(11) 0.028(10) 0.034(9) C17 0.072(7) 0.045(6) 0.047(6) 0.021(5) -0.013(6) 0.001(5) C28 0.107(14) 0.039(8) 0.065(10) 0.010(7) -0.005(9) 0.031(8) S45 0.034(3) 0.065(4) 0.081(4) -0.014(3) 0.013(3) 0.001(2) O45 0.044(6) 0.057(7) 0.074(8) 0.002(6) 0.015(6) 0.007(5) C167 0.018(7) 0.064(8) 0.053(8) -0.001(7) -0.008(6) 0.012(6) C168 0.054(8) 0.063(9) 0.099(10) -0.003(6) 0.028(8) 0.003(8) O480 0.061(14) 0.17(2) 0.25(3) 0.18(2) 0.062(17) 0.058(14) O481 0.181(17) 0.24(2) 0.25(2) 0.186(17) -0.006(13) 0.102(14) S110 0.059(11) 0.17(2) 0.26(3) 0.18(2) 0.058(14) 0.053(12) S111 0.178(15) 0.245(19) 0.26(2) 0.178(17) 0.002(11) 0.094(12) C210 0.057(14) 0.17(2) 0.26(3) 0.18(3) 0.057(17) 0.055(15) C211 0.176(17) 0.24(2) 0.26(2) 0.173(19) -0.003(14) 0.100(15) C221 0.183(17) 0.24(2) 0.25(2) 0.174(18) 0.012(14) 0.088(15) C220 0.069(15) 0.18(2) 0.25(3) 0.18(3) 0.058(16) 0.049(15) loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4' H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998 0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4' O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4' S 0.3331 0.5567 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720 0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4' V 0.0687 2.1097 10.2971 6.8657 7.3511 0.4385 2.0703 26.8938 2.0571 102.4780 1.2199 'International Tables Vol C 4.2.6.8 and 6.1.1.4' Cu -1.9646 0.5888 13.3380 3.5828 7.1676 0.2470 5.6158 11.3966 1.6735 64.8126 1.1910 'International Tables Vol C 4.2.6.8 and 6.1.1.4' Br -0.6763 1.2805 17.1789 2.1723 5.2358 16.5796 5.6377 0.2609 3.9851 41.4328 2.9557 'International Tables Vol C 4.2.6.8 and 6.1.1.4' Bi -4.0111 8.9310 33.3689 0.7040 12.9510 2.9238 16.5877 8.7937 6.4692 48.0093 13.5782 'International Tables Vol C 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag S1 . C1 H11 . 109.2 no S1 . C1 H12 . 108.7 no H11 . C1 H12 . 109.8 no S1 . C1 H13 . 109.4 no H11 . C1 H13 . 109.6 no H12 . C1 H13 . 110.1 no S1 . C2 H21 . 109.2 no S1 . C2 H22 . 108.8 no H21 . C2 H22 . 109.3 no S1 . C2 H23 . 110.2 no H21 . C2 H23 . 109.6 no H22 . C2 H23 . 109.6 no S2 . C3 H31 . 109.8 no S2 . C3 H32 . 109.3 no H31 . C3 H32 . 109.5 no S2 . C3 H33 . 109.3 no H31 . C3 H33 . 109.5 no H32 . C3 H33 . 109.5 no O35 . S200 C200 . 104.51(7) yes O35 . S200 C201 . 104.52(7) yes C200 . S200 C201 . 98.26(7) yes S3 . C5 H51 . 108.8 no S3 . C5 H52 . 109.3 no H51 . C5 H52 . 110.0 no S3 . C5 H53 . 109.0 no H51 . C5 H53 . 109.8 no H52 . C5 H53 . 110.0 no S3 . C6 H61 . 109.2 no S3 . C6 H62 . 109.2 no H61 . C6 H62 . 110.1 no S3 . C6 H63 . 109.1 no H61 . C6 H63 . 109.8 no H62 . C6 H63 . 109.4 no S4 . C7 H71 . 110.1 no S4 . C7 H72 . 109.9 no H71 . C7 H72 . 109.3 no S4 . C7 H73 . 109.2 no H71 . C7 H73 . 109.2 no H72 . C7 H73 . 109.1 no S4 . C8 H81 . 108.6 no S4 . C8 H82 . 109.0 no H81 . C8 H82 . 109.9 no S4 . C8 H83 . 109.4 no H81 . C8 H83 . 110.3 no H82 . C8 H83 . 109.6 no S5 . C9 H91 . 109.3 no S5 . C9 H92 . 109.2 no H91 . C9 H92 . 109.9 no S5 . C9 H93 . 108.9 no H91 . C9 H93 . 109.9 no H92 . C9 H93 . 109.6 no S5 . C10 H101 . 109.2 no S5 . C10 H102 . 109.3 no H101 . C10 H102 . 109.5 no S5 . C10 H103 . 109.4 no H101 . C10 H103 . 109.8 no H102 . C10 H103 . 109.5 no S6 . C11 H111 . 109.8 no S6 . C11 H112 . 109.6 no H111 . C11 H112 . 109.3 no S6 . C11 H113 . 109.3 no H111 . C11 H113 . 109.5 no H112 . C11 H113 . 109.3 no S6 . C12 H121 . 109.3 no S6 . C12 H122 . 108.7 no H121 . C12 H122 . 109.6 no S6 . C12 H123 . 109.7 no H121 . C12 H123 . 109.7 no H122 . C12 H123 . 109.7 no S13 . C19 H191 . 108.6 no S13 . C19 H192 . 107.6 no H191 . C19 H192 . 109.9 no S13 . C19 H193 . 110.2 no H191 . C19 H193 . 110.2 no H192 . C19 H193 . 110.3 no S13 . C20 H201 . 109.1 no S13 . C20 H202 . 109.0 no H201 . C20 H202 . 109.6 no S13 . C20 H203 . 109.8 no H201 . C20 H203 . 109.9 no H202 . C20 H203 . 109.5 no S14 . C24 H241 . 108.4 no S14 . C24 H242 . 111.4 no H241 . C24 H242 . 110.1 no S14 . C24 H243 . 106.4 no H241 . C24 H243 . 110.8 no H242 . C24 H243 . 109.6 no S24 . C24 H244 . 112.1 no S24 . C24 H245 . 108.3 no H244 . C24 H245 . 113.8 no S24 . C24 H246 . 104.4 no H244 . C24 H246 . 111.4 no H245 . C24 H246 . 106.2 no S14 . C25 H251 . 109.0 no S14 . C25 H252 . 108.9 no H251 . C25 H252 . 109.7 no S14 . C25 H253 . 111.2 no H251 . C25 H253 . 109.0 no H252 . C25 H253 . 109.0 no S24 . C25 H254 . 111.0 no S24 . C25 H255 . 104.2 no H254 . C25 H255 . 109.3 no S24 . C25 H256 . 111.1 no H254 . C25 H256 . 112.0 no H255 . C25 H256 . 109.0 no S15 . C26 H261 . 109.3 no S15 . C26 H262 . 109.1 no H261 . C26 H262 . 109.8 no S15 . C26 H263 . 109.6 no H261 . C26 H263 . 109.2 no H262 . C26 H263 . 109.8 no S25 . C26 H264 . 109.3 no S25 . C26 H265 . 109.1 no H264 . C26 H265 . 109.1 no S25 . C26 H266 . 110.0 no H264 . C26 H266 . 109.1 no H265 . C26 H266 . 110.2 no C2 . S1 C1 . 99.9(8) yes C2 . S1 O34 . 102.6(6) yes C1 . S1 O34 . 103.3(6) yes C3 . S2 O35 . 104.53(7) yes C3 . S2 C4 . 98.26(7) yes O35 . S2 C4 . 104.53(7) yes C6 . S3 C5 . 99.7(5) yes C6 . S3 O36 . 103.9(5) yes C5 . S3 O36 . 103.2(5) yes C7 . S4 C8 . 99.9(5) yes C7 . S4 O37 . 102.9(4) yes C8 . S4 O37 . 103.5(4) yes C9 . S5 C10 . 97.4(7) yes C9 . S5 O38 . 101.0(6) yes C10 . S5 O38 . 104.2(5) yes C11 . S6 C12 . 98.6(8) yes C11 . S6 O39 . 101.3(5) yes C12 . S6 O39 . 106.4(5) yes C20 . S13 C19 . 97.09(7) yes C20 . S13 O43 . 106.22(7) yes C19 . S13 O43 . 106.22(7) yes C25 . S14 C24 . 93.03(7) yes C25 . S14 O450 . 111.37(7) yes C24 . S14 O450 . 111.40(7) yes C26 . S15 C27 . 101.44(7) yes C26 . S15 O44 . 104.43(7) yes C27 . S15 O44 . 104.43(7) yes V1 . O1 V2 . 104.6(3) yes V1 . O1 Bi1 . 114.9(3) yes V2 . O1 Bi1 . 118.0(3) yes V3 . O2 V4 . 103.0(3) yes V3 . O2 Bi1 . 112.3(3) yes V4 . O2 Bi1 . 120.4(3) yes V5 . O3 V6 . 102.8(3) yes V5 . O3 Bi1 . 116.7(3) yes V6 . O3 Bi1 . 119.4(3) yes V1 . O4 V6 . 141.6(4) yes V4 . O5 V5 . 140.8(4) yes V2 . O6 V3 . 142.4(4) yes V5 . O7 V6 . 98.4(3) yes V5 . O7 V11 . 104.0(3) yes V6 . O7 V11 . 136.8(3) yes V1 . O8 V2 . 100.8(3) yes V1 . O8 V7 . 102.0(3) yes V2 . O8 V7 . 136.2(3) yes V2 . O9 V8 . 130.8(3) yes V4 . O10 V10 . 133.4(3) yes V3 . O11 V4 . 99.2(3) yes V3 . O11 V9 . 102.7(3) yes V4 . O11 V9 . 137.7(3) yes V3 . O12 V8 . 138.1(3) yes V3 . O12 V9 . 102.4(3) yes V8 . O12 V9 . 99.4(3) yes V5 . O13 V10 . 136.2(3) yes V5 . O13 V11 . 103.5(3) yes V10 . O13 V11 . 97.9(3) yes V1 . O14 V7 . 102.4(3) yes V1 . O14 V12 . 137.3(3) yes V7 . O14 V12 . 98.8(3) yes V6 . O15 V12 . 130.8(3) yes V7 . O17 V8 . 140.9(4) yes V9 . O18 V10 . 141.6(4) yes V7 . O19 V12 . 104.2(3) yes V7 . O19 Bi2 . 117.4(3) yes V12 . O19 Bi2 . 116.3(3) yes V11 . O20 V12 . 140.6(4) yes V10 . O21 V11 . 103.7(3) yes V10 . O21 Bi2 . 119.2(3) yes V11 . O21 Bi2 . 111.6(3) yes V8 . O30 V9 . 103.1(3) yes V8 . O30 Bi2 . 120.7(3) yes V9 . O30 Bi2 . 119.4(3) yes S1 . O34 Bi1 . 121.6(4) yes S2 . O35 Bi1 . 138.3(5) yes S200 . O35 Bi1 . 129.6(4) yes S3 . O36 Bi1 . 124.7(4) yes S4 . O37 Bi2 . 119.8(3) yes S5 . O38 Bi2 . 122.4(4) yes S6 . O39 Bi2 . 139.7(4) yes S15 . C27 H271 . 109.4 no S15 . C27 H272 . 109.6 no H271 . C27 H272 . 109.3 no S15 . C27 H273 . 109.0 no H271 . C27 H273 . 109.6 no H272 . C27 H273 . 109.9 no S25 . C27 H274 . 109.6 no S25 . C27 H275 . 109.0 no H274 . C27 H275 . 109.8 no S25 . C27 H276 . 109.4 no H274 . C27 H276 . 109.6 no H275 . C27 H276 . 109.4 no S101 . C22 H221 . 109.2 no S101 . C22 H222 . 107.0 no H221 . C22 H222 . 110.8 no S101 . C22 H223 . 107.4 no H221 . C22 H223 . 110.9 no H222 . C22 H223 . 111.4 no S100 . C22 H224 . 120.1 no S100 . C22 H226 . 118.9 no H224 . C22 H226 . 120.9 no O41 2_665 Cu1 S7 2_665 103.66(17) yes O41 2_665 Cu1 S9 2_665 71.38(18) yes S7 2_665 Cu1 S9 2_665 101.98(6) yes O41 2_665 Cu1 O40 2_665 88.9(3) yes S7 2_665 Cu1 O40 2_665 26.63(19) yes S9 2_665 Cu1 O40 2_665 76.29(19) yes O41 2_665 Cu1 O42 2_665 93.1(2) yes S7 2_665 Cu1 O42 2_665 110.96(17) yes S9 2_665 Cu1 O42 2_665 25.80(16) yes O40 2_665 Cu1 O42 2_665 90.1(3) yes O41 2_665 Cu1 S7 . 76.34(17) yes S7 2_665 Cu1 S7 . 179.996 yes S9 2_665 Cu1 S7 . 78.02(6) yes O40 2_665 Cu1 S7 . 153.37(19) yes O42 2_665 Cu1 S7 . 69.04(17) yes O41 2_665 Cu1 S9 . 108.62(18) yes S7 2_665 Cu1 S9 . 78.02(6) yes S9 2_665 Cu1 S9 . 179.996 yes O40 2_665 Cu1 S9 . 103.71(19) yes O42 2_665 Cu1 S9 . 154.20(16) yes O41 2_665 Cu1 O40 . 91.1(3) yes S7 2_665 Cu1 O40 . 153.37(19) yes S9 2_665 Cu1 O40 . 103.71(19) yes O40 2_665 Cu1 O40 . 179.994 yes O42 2_665 Cu1 O40 . 89.9(3) yes O41 2_665 Cu1 O41 . 179.995 yes S7 2_665 Cu1 O41 . 76.34(17) yes S9 2_665 Cu1 O41 . 108.62(18) yes O40 2_665 Cu1 O41 . 91.1(3) yes O42 2_665 Cu1 O41 . 86.9(2) yes O41 2_665 Cu1 O42 . 86.9(2) yes S7 2_665 Cu1 O42 . 69.04(17) yes S9 2_665 Cu1 O42 . 154.20(16) yes O40 2_665 Cu1 O42 . 89.9(3) yes O42 2_665 Cu1 O42 . 179.994 yes S7 . Cu1 S9 . 101.98(6) yes S7 . Cu1 O40 . 26.63(19) yes S9 . Cu1 O40 . 76.29(19) yes S7 . Cu1 O41 . 103.66(17) yes S9 . Cu1 O41 . 71.38(18) yes O40 . Cu1 O41 . 88.9(3) yes S7 . Cu1 O42 . 110.96(17) yes S9 . Cu1 O42 . 25.80(16) yes O40 . Cu1 O42 . 90.1(3) yes O41 . Cu1 O42 . 93.1(2) yes O8 . V1 O14 . 77.2(2) yes O8 . V1 O1 . 77.4(3) yes O14 . V1 O1 . 142.4(3) yes O8 . V1 O4 . 150.5(3) yes O14 . V1 O4 . 94.1(3) yes O1 . V1 O4 . 94.6(3) yes O8 . V1 O22 . 103.7(3) yes O14 . V1 O22 . 104.6(3) yes O1 . V1 O22 . 108.0(3) yes O4 . V1 O22 . 105.8(3) yes O8 . V1 V2 . 38.77(17) yes O14 . V1 V2 . 110.99(18) yes O1 . V1 V2 . 38.61(18) yes O4 . V1 V2 . 126.8(2) yes O22 . V1 V2 . 111.5(3) yes O8 . V1 V6 . 133.94(17) yes O14 . V1 V6 . 76.76(18) yes O1 . V1 V6 . 102.41(18) yes O4 . V1 V6 . 19.84(19) yes O22 . V1 V6 . 119.3(3) yes O8 . V1 V7 . 38.13(16) yes O14 . V1 V7 . 39.60(17) yes O1 . V1 V7 . 108.39(19) yes O4 . V1 V7 . 124.5(2) yes O22 . V1 V7 . 113.2(3) yes V2 . V1 V6 . 124.63(6) yes V2 . V1 V7 . 72.12(5) yes V6 . V1 V7 . 104.69(5) yes V1 . V2 O1 . 36.81(18) yes V1 . V2 O8 . 40.47(17) yes O1 . V2 O8 . 77.3(2) yes V1 . V2 O6 . 116.1(2) yes O1 . V2 O6 . 87.6(3) yes O8 . V2 O6 . 141.2(3) yes V1 . V2 O9 . 125.5(2) yes O1 . V2 O9 . 154.0(3) yes O8 . V2 O9 . 89.1(3) yes O6 . V2 O9 . 89.6(3) yes V1 . V2 O23 . 111.3(3) yes O1 . V2 O23 . 102.2(3) yes O8 . V2 O23 . 109.5(3) yes O6 . V2 O23 . 108.6(3) yes O9 . V2 O23 . 103.1(3) yes V1 . V2 V8 . 108.19(5) yes O1 . V2 V8 . 129.49(18) yes O8 . V2 V8 . 80.82(17) yes O6 . V2 V8 . 81.88(19) yes O9 . V2 V8 . 24.86(18) yes V1 . V2 Bi1 . 63.26(4) yes O1 . V2 Bi1 . 34.19(17) yes O8 . V2 Bi1 . 100.13(17) yes O6 . V2 Bi1 . 54.5(2) yes O9 . V2 Bi1 . 131.56(19) yes O23 . V2 V8 . 128.0(3) yes O23 . V2 Bi1 . 117.6(2) yes V8 . V2 Bi1 . 109.74(4) yes O11 . V3 O12 . 77.2(2) yes O11 . V3 O2 . 78.8(3) yes O12 . V3 O2 . 143.1(3) yes O11 . V3 O6 . 149.4(3) yes O12 . V3 O6 . 93.3(3) yes O2 . V3 O6 . 93.2(3) yes O11 . V3 O24 . 104.2(3) yes O12 . V3 O24 . 105.5(3) yes O2 . V3 O24 . 107.3(3) yes O6 . V3 O24 . 106.5(3) yes O11 . V3 V4 . 39.53(18) yes O12 . V3 V4 . 112.16(18) yes O2 . V3 V4 . 39.26(19) yes O6 . V3 V4 . 126.3(2) yes O24 . V3 V4 . 110.5(3) yes O11 . V3 V9 . 38.10(17) yes O12 . V3 V9 . 39.69(17) yes O2 . V3 V9 . 109.5(2) yes O6 . V3 V9 . 123.4(2) yes O24 . V3 V9 . 114.2(3) yes O11 . V3 Bi1 . 104.80(18) yes O12 . V3 Bi1 . 123.95(18) yes O2 . V3 Bi1 . 39.2(2) yes O6 . V3 Bi1 . 56.5(2) yes O24 . V3 Bi1 . 126.8(3) yes V4 . V3 V9 . 73.10(5) yes V4 . V3 Bi1 . 70.28(4) yes V9 . V3 Bi1 . 116.27(5) yes V3 . V4 O2 . 37.74(19) yes V3 . V4 O11 . 41.23(18) yes O2 . V4 O11 . 79.0(3) yes V3 . V4 O5 . 117.8(2) yes O2 . V4 O5 . 88.3(3) yes O11 . V4 O5 . 141.1(3) yes V3 . V4 O10 . 125.4(2) yes O2 . V4 O10 . 153.9(3) yes O11 . V4 O10 . 87.7(3) yes O5 . V4 O10 . 88.2(3) yes V3 . V4 O25 . 110.4(3) yes O2 . V4 O25 . 102.1(3) yes O11 . V4 O25 . 109.5(3) yes O5 . V4 O25 . 109.0(3) yes O10 . V4 O25 . 103.5(3) yes V3 . V4 V10 . 109.29(6) yes O2 . V4 V10 . 130.78(19) yes O11 . V4 V10 . 79.91(18) yes O5 . V4 V10 . 81.2(2) yes O10 . V4 V10 . 23.29(18) yes O25 . V4 V10 . 126.8(3) yes O7 . V5 O13 . 75.3(2) yes O7 . V5 O3 . 79.3(3) yes O13 . V5 O3 . 142.3(3) yes O7 . V5 O5 . 150.9(3) yes O13 . V5 O5 . 94.5(3) yes O3 . V5 O5 . 94.4(3) yes O7 . V5 O26 . 103.6(3) yes O13 . V5 O26 . 105.8(3) yes O3 . V5 O26 . 106.9(3) yes O5 . V5 O26 . 105.4(3) yes O7 . V5 V6 . 39.62(18) yes O13 . V5 V6 . 110.83(18) yes O3 . V5 V6 . 39.7(2) yes O5 . V5 V6 . 128.7(2) yes O26 . V5 V6 . 109.0(3) yes O7 . V5 Bi1 . 103.77(18) yes O13 . V5 Bi1 . 126.26(18) yes O3 . V5 Bi1 . 36.6(2) yes O5 . V5 Bi1 . 60.2(2) yes O26 . V5 Bi1 . 125.6(3) yes V6 . V5 Bi1 . 68.98(4) yes V5 . V6 O3 . 37.44(19) yes V5 . V6 O7 . 42.01(19) yes O3 . V6 O7 . 79.4(3) yes V5 . V6 O4 . 117.3(2) yes O3 . V6 O4 . 86.6(3) yes O7 . V6 O4 . 142.4(3) yes V5 . V6 O15 . 127.7(2) yes O3 . V6 O15 . 154.3(3) yes O7 . V6 O15 . 89.3(3) yes O4 . V6 O15 . 88.6(3) yes V5 . V6 V1 . 115.02(6) yes O3 . V6 V1 . 92.9(2) yes O7 . V6 V1 . 127.32(19) yes O4 . V6 V1 . 18.59(18) yes O15 . V6 V1 . 75.6(2) yes V5 . V6 O27 . 108.8(3) yes O3 . V6 O27 . 101.5(3) yes O7 . V6 O27 . 109.0(3) yes O4 . V6 O27 . 107.9(3) yes O15 . V6 O27 . 104.0(3) yes V1 . V6 O27 . 123.5(3) yes V1 . V7 O14 . 37.98(17) yes V1 . V7 O8 . 39.84(17) yes O14 . V7 O8 . 77.3(2) yes V1 . V7 O19 . 109.12(19) yes O14 . V7 O19 . 78.7(2) yes O8 . V7 O19 . 142.6(3) yes V1 . V7 O17 . 124.3(2) yes O14 . V7 O17 . 149.7(3) yes O8 . V7 O17 . 94.0(3) yes O19 . V7 O17 . 92.4(3) yes V1 . V7 O16 . 114.3(2) yes O14 . V7 O16 . 103.8(3) yes O8 . V7 O16 . 106.2(3) yes O19 . V7 O16 . 107.1(3) yes O17 . V7 O16 . 106.5(3) yes V1 . V7 V12 . 73.13(5) yes O14 . V7 V12 . 39.94(16) yes O8 . V7 V12 . 112.19(18) yes O19 . V7 V12 . 38.76(19) yes O17 . V7 V12 . 125.3(2) yes V1 . V7 Bi2 . 115.64(5) yes O14 . V7 Bi2 . 102.49(16) yes O8 . V7 Bi2 . 125.43(17) yes O19 . V7 Bi2 . 35.94(18) yes O17 . V7 Bi2 . 58.93(19) yes O16 . V7 V12 . 110.4(2) yes O16 . V7 Bi2 . 125.9(2) yes V12 . V7 Bi2 . 66.82(4) yes O30 . V8 O12 . 78.8(2) yes O30 . V8 O17 . 89.7(3) yes O12 . V8 O17 . 144.1(3) yes O30 . V8 O9 . 153.1(3) yes O12 . V8 O9 . 87.6(3) yes O17 . V8 O9 . 87.8(3) yes O30 . V8 V2 . 129.02(18) yes O12 . V8 V2 . 79.92(18) yes O17 . V8 V2 . 81.41(19) yes O9 . V8 V2 . 24.33(19) yes O30 . V8 O31 . 102.5(3) yes O12 . V8 O31 . 108.2(3) yes O17 . V8 O31 . 107.5(3) yes O9 . V8 O31 . 103.8(3) yes V2 . V8 O31 . 128.1(2) yes O30 . V8 V9 . 37.64(17) yes O12 . V8 V9 . 41.24(17) yes O17 . V8 V9 . 121.1(2) yes O9 . V8 V9 . 125.7(2) yes V2 . V8 V9 . 109.47(6) yes O31 . V8 V9 . 108.3(2) yes V8 . V9 O12 . 39.38(17) yes V8 . V9 V3 . 72.88(5) yes O12 . V9 V3 . 37.91(17) yes V8 . V9 O11 . 111.47(18) yes O12 . V9 O11 . 76.5(2) yes V3 . V9 O11 . 39.19(17) yes V8 . V9 O30 . 39.24(18) yes O12 . V9 O30 . 78.6(2) yes V3 . V9 O30 . 108.38(18) yes O11 . V9 O30 . 141.0(3) yes V8 . V9 O18 . 128.4(2) yes O12 . V9 O18 . 150.9(3) yes V3 . V9 O18 . 124.0(2) yes O11 . V9 O18 . 93.5(3) yes O30 . V9 O18 . 94.0(3) yes V8 . V9 O29 . 108.0(2) yes O12 . V9 O29 . 102.6(3) yes V3 . V9 O29 . 113.9(2) yes O11 . V9 O29 . 107.0(3) yes O30 . V9 O29 . 107.4(3) yes V8 . V9 V10 . 125.64(6) yes O12 . V9 V10 . 133.69(18) yes V3 . V9 V10 . 104.32(6) yes O11 . V9 V10 . 76.64(18) yes O30 . V9 V10 . 100.48(18) yes O18 . V9 O29 . 106.5(3) yes O18 . V9 V10 . 19.7(2) yes O29 . V9 V10 . 121.1(2) yes O21 . V10 O13 . 79.1(3) yes O21 . V10 O18 . 88.1(3) yes O13 . V10 O18 . 141.7(3) yes O21 . V10 O10 . 154.7(3) yes O13 . V10 O10 . 88.6(3) yes O18 . V10 O10 . 88.1(3) yes O21 . V10 V4 . 131.60(19) yes O13 . V10 V4 . 80.92(19) yes O18 . V10 V4 . 81.1(2) yes O10 . V10 V4 . 23.33(19) yes O21 . V10 V9 . 94.16(19) yes O13 . V10 V9 . 126.14(18) yes O18 . V10 V9 . 18.63(19) yes O10 . V10 V9 . 75.31(19) yes V4 . V10 V9 . 64.17(4) yes O21 . V10 O32 . 102.1(3) yes O13 . V10 O32 . 108.5(3) yes O18 . V10 O32 . 109.5(3) yes O10 . V10 O32 . 102.7(3) yes V4 . V10 O32 . 126.0(2) yes O21 . V10 V11 . 36.98(18) yes O13 . V10 V11 . 42.18(18) yes O18 . V10 V11 . 116.44(19) yes O10 . V10 V11 . 126.5(2) yes V4 . V10 V11 . 110.05(6) yes V9 . V10 O32 . 125.0(2) yes V9 . V10 V11 . 113.19(5) yes O32 . V10 V11 . 110.9(2) yes V10 . V11 O13 . 39.91(17) yes V10 . V11 O7 . 110.77(19) yes O13 . V11 O7 . 75.4(2) yes V10 . V11 O21 . 39.33(19) yes O13 . V11 O21 . 79.2(3) yes O7 . V11 O21 . 143.8(3) yes V10 . V11 O20 . 126.6(2) yes O13 . V11 O20 . 150.4(3) yes O7 . V11 O20 . 95.4(3) yes O21 . V11 O20 . 94.1(3) yes V10 . V11 O33 . 111.0(2) yes O13 . V11 O33 . 104.2(3) yes O7 . V11 O33 . 105.0(3) yes O21 . V11 O33 . 106.0(3) yes O20 . V11 O33 . 105.4(3) yes V10 . V11 Bi2 . 71.04(4) yes O13 . V11 Bi2 . 106.30(18) yes O7 . V11 Bi2 . 125.58(18) yes O21 . V11 Bi2 . 40.59(19) yes O20 . V11 Bi2 . 56.1(2) yes O33 . V11 Bi2 . 125.7(3) yes V7 . V12 O14 . 41.24(17) yes V7 . V12 O19 . 37.04(18) yes O14 . V12 O19 . 78.3(2) yes V7 . V12 O20 . 118.6(2) yes O14 . V12 O20 . 142.3(3) yes O19 . V12 O20 . 89.5(3) yes V7 . V12 O15 . 124.9(2) yes O14 . V12 O15 . 86.8(3) yes O19 . V12 O15 . 154.5(3) yes O20 . V12 O15 . 89.9(3) yes V7 . V12 O28 . 109.6(2) yes O14 . V12 O28 . 108.0(3) yes O19 . V12 O28 . 102.1(3) yes O20 . V12 O28 . 109.4(3) yes O15 . V12 O28 . 102.1(3) yes O35 . Bi1 O3 . 81.9(2) yes O35 . Bi1 O2 . 89.2(2) yes O3 . Bi1 O2 . 107.1(2) yes O35 . Bi1 O1 . 149.0(2) yes O3 . Bi1 O1 . 110.3(2) yes O2 . Bi1 O1 . 112.6(2) yes O35 . Bi1 O34 . 74.1(2) yes O3 . Bi1 O34 . 85.4(2) yes O2 . Bi1 O34 . 157.7(2) yes O1 . Bi1 O34 . 78.6(2) yes O35 . Bi1 O36 . 77.4(3) yes O3 . Bi1 O36 . 157.1(2) yes O2 . Bi1 O36 . 82.4(2) yes O1 . Bi1 O36 . 83.7(2) yes O34 . Bi1 O36 . 79.7(3) yes O35 . Bi1 V3 . 115.39(17) yes O3 . Bi1 V3 . 119.56(15) yes O2 . Bi1 V3 . 28.54(14) yes O1 . Bi1 V3 . 84.11(15) yes O34 . Bi1 V3 . 153.56(18) yes O35 . Bi1 V5 . 81.59(16) yes O3 . Bi1 V5 . 26.66(15) yes O2 . Bi1 V5 . 80.40(14) yes O1 . Bi1 V5 . 122.23(15) yes O34 . Bi1 V5 . 110.70(18) yes O35 . Bi1 V2 . 154.99(17) yes O3 . Bi1 V2 . 123.04(14) yes O2 . Bi1 V2 . 84.84(14) yes O1 . Bi1 V2 . 27.85(15) yes O34 . Bi1 V2 . 104.11(17) yes O36 . Bi1 V3 . 78.72(18) yes O36 . Bi1 V5 . 152.96(18) yes V3 . Bi1 V5 . 95.40(3) yes O36 . Bi1 V2 . 77.75(19) yes V3 . Bi1 V2 . 56.33(3) yes V5 . Bi1 V2 . 121.03(3) yes O19 . Bi2 O39 . 82.3(2) yes O19 . Bi2 O38 . 156.2(2) yes O39 . Bi2 O38 . 76.2(2) yes O19 . Bi2 O30 . 108.4(2) yes O39 . Bi2 O30 . 150.2(2) yes O38 . Bi2 O30 . 86.3(2) yes O19 . Bi2 O37 . 85.2(2) yes O39 . Bi2 O37 . 75.6(2) yes O38 . Bi2 O37 . 79.8(2) yes O30 . Bi2 O37 . 77.7(2) yes O19 . Bi2 O21 . 111.10(19) yes O39 . Bi2 O21 . 94.3(2) yes O38 . Bi2 O21 . 80.9(2) yes O30 . Bi2 O21 . 106.77(19) yes O37 . Bi2 O21 . 159.8(2) yes O19 . Bi2 V11 . 83.29(14) yes O39 . Bi2 V11 . 90.21(16) yes O38 . Bi2 V11 . 106.63(16) yes O30 . Bi2 V11 . 118.17(15) yes O37 . Bi2 V11 . 162.75(15) yes O19 . Bi2 V7 . 26.62(15) yes O39 . Bi2 V7 . 105.18(15) yes O38 . Bi2 V7 . 156.70(16) yes O30 . Bi2 V7 . 81.75(14) yes O37 . Bi2 V7 . 78.19(15) yes O21 . Bi2 V11 . 27.82(13) yes O21 . Bi2 V7 . 121.70(13) yes V11 . Bi2 V7 . 96.65(3) yes C25 . S24 C24 . 93.04(7) yes C25 . S24 O451 . 111.40(7) yes C24 . S24 O451 . 111.40(7) yes S2 . C4 H41 . 109.2 no S2 . C4 H42 . 109.5 no H41 . C4 H42 . 109.5 no S2 . C4 H43 . 109.6 no H41 . C4 H43 . 109.6 no H42 . C4 H43 . 109.4 no S200 . C200 H2001 . 108.8 no S200 . C200 H2002 . 108.8 no H2001 . C200 H2002 . 110.2 no S200 . C200 H2003 . 109.8 no H2001 . C200 H2003 . 109.6 no H2002 . C200 H2003 . 109.6 no S200 . C201 H2011 . 109.3 no S200 . C201 H2012 . 109.4 no H2011 . C201 H2012 . 109.5 no S200 . C201 H2013 . 109.2 no H2011 . C201 H2013 . 109.8 no H2012 . C201 H2013 . 109.7 no C27 . S25 C26 . 101.43(7) yes C27 . S25 O44 . 104.43(7) yes C26 . S25 O44 . 104.43(7) yes C22 . S100 O47 . 108.05(7) yes C22 . S100 C23 . 94.82(7) yes O47 . S100 C23 . 108.07(7) yes C22 . S101 O47 . 108.07(7) yes C22 . S101 C23 . 94.85(7) yes O47 . S101 C23 . 108.04(7) yes S101 . C23 H231 . 109.9 no S101 . C23 H232 . 105.8 no H231 . C23 H232 . 113.6 no S101 . C23 H233 . 105.4 no H231 . C23 H233 . 114.1 no H232 . C23 H233 . 107.5 no S100 . C23 H234 . 110.0 no S100 . C23 H235 . 105.1 no H234 . C23 H235 . 114.3 no S100 . C23 H236 . 105.7 no H234 . C23 H236 . 113.4 no H235 . C23 H236 . 107.7 no Cu1 . S7 O40 . 35.3(2) yes Cu1 . S7 C13 . 113.6(3) yes O40 . S7 C13 . 104.5(4) yes Cu1 . S7 C14 . 130.6(3) yes O40 . S7 C14 . 103.1(4) yes C13 . S7 C14 . 99.6(5) yes Cu1 . S9 O42 . 33.6(2) yes Cu1 . S9 C15 . 130.3(2) yes O42 . S9 C15 . 103.55(7) yes Cu1 . S9 C17 . 112.4(2) yes O42 . S9 C17 . 103.63(7) yes C15 . S9 C17 . 98.74(7) yes O41 . S8 C18 . 106.6(6) yes O41 . S8 C28 . 107.6(6) yes C18 . S8 C28 . 95.7(9) yes S7 . O40 Cu1 . 118.1(4) yes Cu1 . O41 S8 . 117.2(4) yes S9 . O42 Cu1 . 120.6(4) yes S7 . C13 H131 . 108.5 no S7 . C13 H132 . 109.7 no H131 . C13 H132 . 109.7 no S7 . C13 H133 . 108.8 no H131 . C13 H133 . 110.1 no H132 . C13 H133 . 110.1 no S7 . C14 H141 . 109.5 no S7 . C14 H142 . 109.7 no H141 . C14 H142 . 109.7 no S7 . C14 H143 . 109.1 no H141 . C14 H143 . 109.6 no H142 . C14 H143 . 109.2 no S9 . C15 H151 . 113.9 no S9 . C15 H152 . 109.4 no H151 . C15 H152 . 109.5 no S9 . C15 H153 . 105.0 no H151 . C15 H153 . 109.5 no H152 . C15 H153 . 109.5 no S8 . C18 H181 . 109.7 no S8 . C18 H182 . 109.2 no H181 . C18 H182 . 109.4 no S8 . C18 H183 . 109.3 no H181 . C18 H183 . 109.4 no H182 . C18 H183 . 109.7 no S9 . C17 H171 . 111.4 no S9 . C17 H172 . 109.6 no H171 . C17 H172 . 109.5 no S9 . C17 H173 . 107.3 no H171 . C17 H173 . 109.5 no H172 . C17 H173 . 109.5 no S8 . C28 H281 . 108.7 no S8 . C28 H282 . 109.7 no H281 . C28 H282 . 109.8 no S8 . C28 H283 . 109.4 no H281 . C28 H283 . 108.9 no H282 . C28 H283 . 110.2 no O45 . S45 C167 . 106.19(7) yes O45 . S45 C168 . 106.21(7) yes C167 . S45 C168 . 97.06(7) yes S45 . C167 H1671 . 108.1 no S45 . C167 H1672 . 111.6 no H1671 . C167 H1672 . 109.5 no S45 . C167 H1673 . 108.7 no H1671 . C167 H1673 . 109.5 no H1672 . C167 H1673 . 109.5 no S45 . C168 H1681 . 108.8 no S45 . C168 H1682 . 110.7 no H1681 . C168 H1682 . 109.5 no S45 . C168 H1683 . 108.9 no H1681 . C168 H1683 . 109.5 no H1682 . C168 H1683 . 109.5 no O480 . S110 C210 . 105.83(7) yes O480 . S110 C220 . 105.82(7) yes C210 . S110 C220 . 95.00(7) yes O481 . S111 C211 . 105.83(7) yes O481 . S111 C221 . 105.82(7) yes C211 . S111 C221 . 95.00(7) yes S110 . C210 H2101 . 107.9 no S110 . C210 H2102 . 111.3 no H2101 . C210 H2102 . 109.5 no S110 . C210 H2103 . 109.1 no H2101 . C210 H2103 . 109.5 no H2102 . C210 H2103 . 109.5 no S111 . C211 H2111 . 108.4 no S111 . C211 H2112 . 109.6 no H2111 . C211 H2112 . 109.5 no S111 . C211 H2113 . 110.4 no H2111 . C211 H2113 . 109.5 no H2112 . C211 H2113 . 109.5 no S111 . C221 H2211 . 110.2 no S111 . C221 H2212 . 108.0 no H2211 . C221 H2212 . 109.5 no S111 . C221 H2213 . 110.2 no H2211 . C221 H2213 . 109.5 no H2212 . C221 H2213 . 109.5 no S110 . C220 H2201 . 110.5 no S110 . C220 H2202 . 104.7 no H2201 . C220 H2202 . 109.5 no S110 . C220 H2203 . 113.1 no H2201 . C220 H2203 . 109.5 no H2202 . C220 H2203 . 109.5 no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag C1 S1 . 1.767(15) yes C1 H11 . 0.961 no C1 H12 . 0.958 no C1 H13 . 0.959 no C2 S1 . 1.792(14) yes C2 H21 . 0.958 no C2 H22 . 0.960 no C2 H23 . 0.961 no C3 S2 . 1.729(7) yes C3 H31 . 0.950 no C3 H32 . 0.950 no C3 H33 . 0.950 no S200 O35 . 1.512(5) yes S200 C200 . 1.728(7) yes S200 C201 . 1.726(7) yes C5 S3 . 1.765(11) yes C5 H51 . 0.959 no C5 H52 . 0.956 no C5 H53 . 0.957 no C6 S3 . 1.785(12) yes C6 H61 . 0.960 no C6 H62 . 0.962 no C6 H63 . 0.955 no C7 S4 . 1.779(10) yes C7 H71 . 0.960 no C7 H72 . 0.961 no C7 H73 . 0.954 no C8 S4 . 1.771(9) yes C8 H81 . 0.955 no C8 H82 . 0.960 no C8 H83 . 0.958 no C9 S5 . 1.801(16) yes C9 H91 . 0.961 no C9 H92 . 0.958 no C9 H93 . 0.962 no C10 S5 . 1.742(12) yes C10 H101 . 0.959 no C10 H102 . 0.961 no C10 H103 . 0.960 no C11 S6 . 1.765(15) yes C11 H111 . 0.958 no C11 H112 . 0.957 no C11 H113 . 0.959 no C12 S6 . 1.759(11) yes C12 H121 . 0.959 no C12 H122 . 0.960 no C12 H123 . 0.957 no C19 S13 . 1.726(6) yes C19 H191 . 0.958 no C19 H192 . 0.960 no C19 H193 . 0.959 no C20 S13 . 1.727(6) yes C20 H201 . 0.961 no C20 H202 . 0.960 no C20 H203 . 0.958 no C24 S14 . 1.691(6) yes C24 H241 . 0.964 no C24 H242 . 0.960 no C24 H243 . 0.960 no C24 S24 . 1.683(6) yes C24 H244 . 0.950 no C24 H245 . 0.922 no C24 H246 . 1.017 no C25 S14 . 1.697(6) yes C25 H251 . 0.962 no C25 H252 . 0.958 no C25 H253 . 0.953 no C25 S24 . 1.705(6) yes C25 H254 . 0.960 no C25 H255 . 1.029 no C25 H256 . 0.901 no C26 S15 . 1.692(5) yes C26 H261 . 0.961 no C26 H262 . 0.962 no C26 H263 . 0.959 no C26 S25 . 1.692(5) yes C26 H264 . 0.950 no C26 H265 . 0.946 no C26 H266 . 0.945 no S1 O34 . 1.522(7) yes S2 O35 . 1.542(6) yes S2 C4 . 1.729(7) yes S3 O36 . 1.542(7) yes S4 O37 . 1.540(6) yes S5 O38 . 1.530(6) yes S6 O39 . 1.522(6) yes S13 O43 . 1.468(6) yes S14 O450 . 1.467(6) yes S15 C27 . 1.694(5) yes S15 O44 . 1.129(5) yes O1 V1 . 1.866(6) yes O1 V2 . 1.943(6) yes O1 Bi1 . 2.337(6) yes O2 V3 . 1.855(6) yes O2 V4 . 1.918(6) yes O2 Bi1 . 2.455(6) yes O3 V5 . 1.838(6) yes O3 V6 . 1.932(6) yes O3 Bi1 . 2.442(6) yes O4 V1 . 1.754(6) yes O4 V6 . 1.867(6) yes O5 V4 . 1.866(6) yes O5 V5 . 1.772(6) yes O6 V2 . 1.845(6) yes O6 V3 . 1.779(6) yes O7 V5 . 1.994(6) yes O7 V6 . 1.900(6) yes O7 V11 . 1.923(6) yes O8 V1 . 1.991(6) yes O8 V2 . 1.921(6) yes O8 V7 . 1.919(6) yes O9 V2 . 1.788(6) yes O9 V8 . 1.825(6) yes O10 V4 . 1.801(6) yes O10 V10 . 1.799(6) yes O11 V3 . 1.972(6) yes O11 V4 . 1.905(6) yes O11 V9 . 1.926(6) yes O12 V3 . 1.915(6) yes O12 V8 . 1.916(6) yes O12 V9 . 1.991(6) yes O13 V5 . 1.932(6) yes O13 V10 . 1.910(6) yes O13 V11 . 1.998(6) yes O14 V1 . 1.915(6) yes O14 V7 . 1.984(6) yes O14 V12 . 1.932(6) yes O15 V6 . 1.794(6) yes O15 V12 . 1.838(6) yes O16 V7 . 1.592(6) yes O17 V7 . 1.782(6) yes O17 V8 . 1.833(6) yes O18 V9 . 1.759(6) yes O18 V10 . 1.860(6) yes O19 V7 . 1.847(6) yes O19 V12 . 1.920(6) yes O19 Bi2 . 2.420(5) yes O20 V11 . 1.783(6) yes O20 V12 . 1.854(6) yes O21 V10 . 1.923(6) yes O21 V11 . 1.825(6) yes O21 Bi2 . 2.545(6) yes O22 V1 . 1.598(6) yes O23 V2 . 1.594(6) yes O24 V3 . 1.597(7) yes O25 V4 . 1.590(6) yes O26 V5 . 1.592(6) yes O27 V6 . 1.590(6) yes O28 V12 . 1.587(6) yes O29 V9 . 1.582(6) yes O30 V8 . 1.936(6) yes O30 V9 . 1.869(6) yes O30 Bi2 . 2.310(6) yes O31 V8 . 1.600(6) yes O32 V10 . 1.597(6) yes O33 V11 . 1.602(6) yes O34 Bi1 . 2.308(6) yes O35 Bi1 . 2.378(6) yes O35 Bi1 . 2.378(6) yes O36 Bi1 . 2.285(6) yes O37 Bi2 . 2.287(6) yes O38 Bi2 . 2.315(6) yes O39 Bi2 . 2.364(6) yes C27 H271 . 0.959 no C27 H272 . 0.957 no C27 H273 . 0.960 no C27 S25 . 1.694(5) yes C27 H274 . 0.950 no C27 H275 . 0.946 no C27 H276 . 0.955 no C22 S101 . 1.608(5) yes C22 H221 . 1.006 no C22 H222 . 1.009 no C22 H223 . 1.008 no C22 S100 . 1.609(5) yes C22 H224 . 0.932 no C22 H226 . 0.893 no Cu1 O41 2_665 2.473(7) yes Cu1 S7 2_665 3.025(2) yes Cu1 S9 2_665 3.038(2) yes Cu1 O40 2_665 1.981(6) yes Cu1 O42 2_665 1.953(6) yes Cu1 S7 . 3.025(2) yes Cu1 S9 . 3.038(2) yes Cu1 O40 . 1.981(6) yes Cu1 O41 . 2.473(7) yes Cu1 O42 . 1.953(6) yes V1 V2 . 3.013(2) yes V1 V6 . 3.419(2) yes V1 V7 . 3.039(2) yes V2 V8 . 3.285(2) yes V2 Bi1 . 3.6734(15) yes V3 V4 . 2.954(2) yes V3 V9 . 3.045(2) yes V3 Bi1 . 3.5943(16) yes V4 V10 . 3.306(2) yes V5 V6 . 2.947(2) yes V5 Bi1 . 3.6575(15) yes V7 V12 . 2.973(2) yes V7 Bi2 . 3.6596(14) yes V8 V9 . 2.9801(19) yes V9 V10 . 3.4185(19) yes V10 V11 . 2.948(2) yes V11 Bi2 . 3.6368(15) yes S24 O451 . 1.465(7) yes C4 H41 . 0.960 no C4 H42 . 0.960 no C4 H43 . 0.960 no C200 H2001 . 0.964 no C200 H2002 . 0.965 no C200 H2003 . 0.963 no C201 H2011 . 0.961 no C201 H2012 . 0.957 no C201 H2013 . 0.961 no O44 S25 . 1.129(5) yes O47 S101 . 1.487(5) yes O47 S100 . 1.486(5) yes S100 C23 . 1.606(5) yes S101 C23 . 1.606(5) yes C23 H231 . 0.889 no C23 H232 . 0.964 no C23 H233 . 0.960 no C23 H234 . 0.890 no C23 H235 . 0.956 no C23 H236 . 0.965 no S7 O40 . 1.537(6) yes S7 C13 . 1.785(10) yes S7 C14 . 1.777(9) yes S9 O42 . 1.536(5) yes S9 C15 . 1.735(6) yes S9 C17 . 1.740(6) yes S8 O41 . 1.508(8) yes S8 C18 . 1.789(16) yes S8 C28 . 1.709(14) yes C13 H131 . 0.960 no C13 H132 . 0.958 no C13 H133 . 0.961 no C14 H141 . 0.961 no C14 H142 . 0.959 no C14 H143 . 0.953 no C15 H151 . 0.950 no C15 H152 . 0.950 no C15 H153 . 0.950 no C18 H181 . 0.963 no C18 H182 . 0.963 no C18 H183 . 0.961 no C17 H171 . 0.950 no C17 H172 . 0.950 no C17 H173 . 0.950 no C28 H281 . 0.959 no C28 H282 . 0.966 no C28 H283 . 0.965 no S45 O45 . 1.454(6) yes S45 C167 . 1.698(7) yes S45 C168 . 1.710(7) yes C167 H1671 . 0.950 no C167 H1672 . 0.950 no C167 H1673 . 0.950 no C168 H1681 . 0.950 no C168 H1682 . 0.950 no C168 H1683 . 0.950 no O480 S110 . 1.515(7) yes O481 S111 . 1.515(7) yes S110 C210 . 1.905(7) yes S110 C220 . 1.906(7) yes S111 C211 . 1.906(7) yes S111 C221 . 1.904(7) yes C210 H2101 . 0.950 no C210 H2102 . 0.950 no C210 H2103 . 0.950 no C211 H2111 . 0.950 no C211 H2112 . 0.950 no C211 H2113 . 0.950 no C221 H2211 . 0.950 no C221 H2212 . 0.950 no C221 H2213 . 0.950 no C220 H2201 . 0.950 no C220 H2202 . 0.950 no C220 H2203 . 0.950 no loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_angle_DHA _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_publ_flag C5 H51 O22 2_556 130.3(3) 0.959 2.512 3.22(3) yes C5 H53 O43 1_445 142.9(3) 0.957 2.481 3.30(3) yes C6 H61 O22 2_556 124.0(3) 0.960 2.569 3.21(3) yes C6 H62 O23 . 159.3(3) 0.962 2.564 3.48(3) yes C2 H21 O480 1_455 130.1(10) 0.958 2.570 3.27(3) yes C2 H21 O481 1_455 136.0(7) 0.958 2.458 3.22(3) yes C1 H11 O480 1_455 132.8(12) 0.961 2.451 3.18(3) yes C200 H2001 O5 2_555 150.1(4) 0.964 2.381 3.25(3) yes C201 H2011 O26 2_555 144.5(3) 0.961 2.518 3.35(3) yes C4 H2013 O43 1_445 134.6(19) 1.148 2.453 3.36(3) yes C201 H2013 O43 1_445 143.3(4) 0.961 2.453 3.27(3) yes C8 H81 O450 2_666 129.3(3) 0.955 2.587 3.28(3) yes C8 H81 O451 2_666 133.6(12) 0.955 2.496 3.23(3) yes C8 H83 O17 . 135.1(2) 0.958 2.586 3.33(3) yes C7 H71 O450 2_666 127.2(3) 0.960 2.599 3.27(3) yes C11 H111 O27 2_666 130.5(4) 0.958 2.396 3.10(3) yes C10 H102 O32 2_655 162.5(3) 0.961 2.577 3.51(3) yes C10 H103 O32 . 152.4(3) 0.960 2.475 3.36(3) yes C19 H191 O30 1_565 165.7(2) 0.958 2.419 3.36(3) yes C25 H251 O7 . 156.7(3) 0.962 2.461 3.37(3) yes C24 H241 O33 . 136.9(4) 0.964 2.533 3.30(3) yes C26 H261 O6 1_565 140.4(4) 0.961 2.585 3.38(3) yes C26 H261 O24 1_565 140.4(3) 0.961 2.525 3.32(3) yes C26 H263 O450 . 166.9(4) 0.959 2.431 3.37(3) yes C26 H263 O451 . 172.4(14) 0.959 2.399 3.35(3) yes C25 H255 O33 . 166.0(8) 1.029 2.589 3.60(3) yes C4 H43 O43 1_445 137.9(7) 0.960 2.586 3.36(3) yes C201 H43 O43 1_445 128.2(17) 0.969 2.586 3.27(3) yes C13 H131 O33 2_665 125.3(3) 0.960 2.559 3.21(3) yes C14 H141 O13 2_665 175.5(3) 0.961 2.518 3.48(3) yes C18 H182 O451 . 169.0(6) 0.963 2.496 3.45(3) yes C18 H183 O45 2_665 169.2(5) 0.961 2.442 3.39(3) yes C28 H281 O31 1_565 131.1(4) 0.959 2.565 3.28(3) yes C167 H1672 O36 1_665 126.0(3) 0.950 2.581 3.23(3) yes C168 H1681 O25 1_665 160.0(4) 0.950 2.485 3.39(3) yes C24 H246 O33 . 155.1(8) 1.017 2.352 3.30(3) yes C17 H172 O22 2_666 129.2(2) 0.950 2.600 3.28(3) yes C15 H152 O14 2_666 167.6(2) 0.950 2.374 3.31(3) yes C3 H31 O26 . 137.2(5) 0.950 2.583 3.34(3) yes C3 H33 O25 2_555 169.9(6) 0.950 2.409 3.35(3) yes C210 H2101 O480 2_766 160.3(13) 0.950 2.511 3.42(3) yes C210 H2102 O27 1_655 175.4(9) 0.950 2.376 3.32(3) yes C211 H2102 O27 1_655 161(5) 1.130 2.376 3.46(3) yes