#------------------------------------------------------------------------------ #$Date: 2019-03-08 01:58:36 +0200 (Fri, 08 Mar 2019) $ #$Revision: 214044 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/04/92/7049251.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_7049251 loop_ _publ_author_name 'Lu, Haijiao' 'Jethwa, Rajesh B.' 'Binder, Kellie' 'Wheatley, Andrew' '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_name_full 'Dalton Transactions' _journal_paper_doi 10.1039/C8DT05072D _journal_year 2019 _chemical_formula_moiety 'C32 H96.00 Bi4 F3 O58 S16.00 V15' _chemical_formula_sum 'C32 H96 Bi4 F3 O58 S16 V15' _chemical_formula_weight 3579.17 _chemical_name_systematic '[Bi2(DMSO)6V10O28F2]3[Bi(DMSO)5]2' _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _atom_sites_solution_hydrogens difmap _atom_sites_solution_primary other _audit_creation_date 2018-11-27 _audit_creation_method CRYSTALS_ver_14.61 _audit_update_record ; 2018-12-20 deposited with the CCDC. 2019-03-06 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 91.9529(18) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 13.3149(4) _cell_length_b 34.6789(11) _cell_length_c 23.1516(8) _cell_measurement_reflns_used 141009 _cell_measurement_temperature 293 _cell_measurement_theta_max 134 _cell_measurement_theta_min 5 _cell_volume 10684.0(6) _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 'Superflip (Palatinus & Chapuis, 2007)' _diffrn_ambient_temperature 293 _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.998 _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 1.54180 _diffrn_reflns_av_R_equivalents 0.113 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_k_max 41 _diffrn_reflns_limit_k_min -41 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_number 129181 _diffrn_reflns_theta_full 66.925 _diffrn_reflns_theta_max 66.925 _diffrn_reflns_theta_min 2.295 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 26.817 _exptl_absorpt_correction_T_max 0.07 _exptl_absorpt_correction_T_min 0.07 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS (Siemens, 1996)' _exptl_crystal_colour red _exptl_crystal_density_diffrn 2.225 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 6848.001 _exptl_crystal_size_max 0.260 _exptl_crystal_size_mid 0.100 _exptl_crystal_size_min 0.100 _refine_diff_density_max 10.56 _refine_diff_density_min -5.82 _refine_ls_extinction_method None _refine_ls_goodness_of_fit_ref 0.9882 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 1270 _refine_ls_number_reflns 18883 _refine_ls_number_restraints 2688 _refine_ls_R_factor_all 0.1420 _refine_ls_R_factor_gt 0.1147 _refine_ls_shift/su_max 0.0497730 _refine_ls_shift/su_mean 0.0013885 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details ; Method= Modified Sheldrick w=1/[\s^2^(F^2^) + ( 0.02P)^2^ +*****P] ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 ; _refine_ls_weighting_scheme calc _refine_ls_wR_factor_all 0.2658 _refine_ls_wR_factor_gt 0.2520 _refine_ls_wR_factor_ref 0.2658 _reflns_limit_h_max 15 _reflns_limit_h_min -15 _reflns_limit_k_max 41 _reflns_limit_k_min 0 _reflns_limit_l_max 27 _reflns_limit_l_min 0 _reflns_number_gt 14085 _reflns_number_total 18975 _reflns_threshold_expression I>2.0\s(I) _oxford_diffrn_Wilson_B_factor 2.07 _oxford_diffrn_Wilson_scale 3511.36 _oxford_refine_ls_r_factor_ref 0.1420 _oxford_refine_ls_scale 0.0207160(16) _oxford_reflns_number_all 18883 _oxford_reflns_threshold_expression_ref I>-3.0\s(I) _oxford_structure_analysis_title 'SP_B1_0092_redone in P2(1)/c' _iucr_refine_instructions_details ; # # Punched on 27/11/18 at 15: 5: 4 # #LIST 12 BLOCK SCALE X'S U'S 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 ( 4,X'S) H ( 41,X'S) H ( 42,X'S) H ( 43,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 ( 15,X'S) H ( 151,X'S) H ( 152,X'S) H ( 153,X'S) RIDE C ( 16,X'S) H ( 161,X'S) H ( 162,X'S) H ( 163,X'S) RIDE C ( 34,X'S) H ( 341,X'S) H ( 342,X'S) H ( 343,X'S) RIDE C ( 81,X'S) H ( 811,X'S) H ( 812,X'S) H ( 813,X'S) RIDE C ( 35,X'S) H ( 351,X'S) H ( 352,X'S) H ( 353,X'S) RIDE C ( 142,X'S) H (1421,X'S) H (1422,X'S) H (1423,X'S) RIDE C ( 141,X'S) H (1411,X'S) H (1412,X'S) H (1413,X'S) RIDE C ( 131,X'S) H (1311,X'S) H (1312,X'S) H (1313,X'S) RIDE C ( 130,X'S) H (1301,X'S) H (1302,X'S) H (1303,X'S) RIDE C ( 140,X'S) H (1401,X'S) H (1402,X'S) H (1403,X'S) RIDE C ( 147,X'S) H (1471,X'S) H (1472,X'S) H (1473,X'S) RIDE C ( 159,X'S) H (1591,X'S) H (1592,X'S) H (1593,X'S) RIDE C ( 71,X'S) H ( 711,X'S) H ( 712,X'S) H ( 713,X'S) RIDE C ( 17,X'S) H ( 171,X'S) H ( 172,X'S) H ( 173,X'S) RIDE C ( 55,X'S) H ( 551,X'S) H ( 552,X'S) H ( 553,X'S) RIDE C ( 78,X'S) H ( 781,X'S) H ( 782,X'S) H ( 783,X'S) RIDE C ( 13,X'S) H ( 131,X'S) H ( 132,X'S) H ( 133,X'S) RIDE C ( 18,X'S) H ( 181,X'S) H ( 182,X'S) H ( 183,X'S) RIDE C ( 93,X'S) H ( 931,X'S) H ( 932,X'S) H ( 933,X'S) RIDE C ( 100,X'S) H (1001,X'S) H (1002,X'S) H (1003,X'S) RIDE C ( 37,X'S) H ( 371,X'S) H ( 372,X'S) H ( 373,X'S) RIDE C ( 121,X'S) H (1211,X'S) H (1212,X'S) H (1213,X'S) END # # Punched on 27/11/18 at 15: 5: 4 # #LIST 16 NO REM HREST START (DO NOT REMOVE THIS LINE) SAME O(45) S(6) C(11) C(12) AND CONT O(45) S(6) C(12) C(11) AND CONT O(45) S(7) C(12) C(11) AND CONT O(45) S(7) C(11) C(12) DELU 0.015 O(45) S(6) C(11) C(12) AND CONT O(45) S(6) C(12) C(11) AND CONT O(45) S(7) C(12) C(11) AND CONT O(45) S(7) C(11) C(12) SIMU 0.015 O(45) S(6) C(11) C(12) AND CONT O(45) S(6) C(12) C(11) AND CONT O(45) S(7) C(12) C(11) AND CONT O(45) S(7) C(11) C(12) SAME O(50) S(18) C(17) C(71) AND CONT O(50) S(18) C(71) C(17) AND CONT O(50) S(8) C(81) C(34) AND CONT O(50) S(8) C(34) C(81) DELU 0.01 O(50) S(18) C(17) C(71) AND CONT O(50) S(18) C(71) C(17) AND CONT O(50) S(8) C(81) C(34) AND CONT O(50) S(8) C(34) C(81) SIMU 0.005 O(50) S(18) C(17) C(71) AND CONT O(50) S(18) C(71) C(17) AND CONT O(50) S(8) C(81) C(34) AND CONT O(50) S(8) C(34) C(81) SAME O(49) S(90) C(131) C(141) AND CONT O(49) S(90) C(141) C(131) AND CONT O(49) S(91) C(130) C(140) AND CONT O(49) S(91) C(140) C(130) DELU 0.015 O(49) S(90) C(131) C(141) AND CONT O(49) S(90) C(141) C(131) AND CONT O(49) S(91) C(130) C(140) AND CONT O(49) S(91) C(140) C(130) SIMU 0.015 O(49) S(90) C(131) C(141) AND CONT O(49) S(90) C(141) C(131) AND CONT O(49) S(91) C(130) C(140) AND CONT O(49) S(91) C(140) C(130) SAME O(44) S(550) C(142) C(35) AND CONT O(44) S(550) C(35) C(142) AND CONT O(96) S(551) C(78) C(55) AND CONT O(96) S(551) C(55) C(78) DELU 0.015 O(44) S(550) C(142) C(35) AND CONT O(44) S(550) C(35) C(142) AND CONT O(96) S(551) C(78) C(55) AND CONT O(96) S(551) C(55) C(78) SIMU 0.015 O(44) S(550) C(142) C(35) AND CONT O(44) S(550) C(35) C(142) AND CONT O(96) S(551) C(78) C(55) AND CONT O(96) S(551) C(55) C(78) SAME O(58) S(55) C(19) C(21) AND CONT O(58) S(55) C(21) C(19) AND CONT O(58) S(53) C(19) C(21) AND CONT O(58) S(53) C(21) C(19) AND CONT O(57) S(13) C(20) C(134) AND CONT O(57) S(13) C(134) C(20) AND CONT O(57) S(20) C(20) C(134) AND CONT O(57) S(20) C(134) C(20) DELU 0.015 O(58) S(55) C(19) C(21) AND CONT O(58) S(55) C(21) C(19) AND CONT O(58) S(53) C(19) C(21) AND CONT O(58) S(53) C(21) C(19) DELU 0.015 O(57) S(13) C(20) C(134) AND CONT O(57) S(13) C(134) C(20) AND CONT O(57) S(20) C(20) C(134) AND CONT O(57) S(20) C(134) C(20) SIMU 0.015 O(58) S(55) C(19) C(21) AND CONT O(58) S(55) C(21) C(19) AND CONT O(58) S(53) C(19) C(21) AND CONT O(58) S(53) C(21) C(19) SIMU 0.015 O(57) S(13) C(20) C(134) AND CONT O(57) S(13) C(134) C(20) AND CONT O(57) S(20) C(20) C(134) AND CONT O(57) S(20) C(134) C(20) SAME O(46) S(1) C(1) C(2) AND CONT O(46) S(1) C(2) C(1) AND CONT O(47) S(2) C(3) C(4) AND CONT O(47) S(2) C(4) C(3) DELU 0.015 O(46) S(1) C(1) C(2) AND CONT O(46) S(1) C(2) C(1) AND CONT O(47) S(2) C(3) C(4) AND CONT O(47) S(2) C(4) C(3) SIMU 0.015 O(46) S(1) C(1) C(2) AND CONT O(46) S(1) C(2) C(1) AND CONT O(47) S(2) C(3) C(4) AND CONT O(47) S(2) C(4) C(3) SAME O(53) S(11) C(100) C(13) AND CONT O(53) S(11) C(13) C(100) SAME O(52) S(9) C(18) C(93) AND CONT O(52) S(9) C(93) C(18) SAME O(54) S(19) C(37) C(121) AND CONT O(54) S(19) C(121) C(37) DELU 0.015 O(53) S(11) C(100) C(13) AND CONT O(53) S(11) C(13) C(100) DELU 0.015 O(52) S(9) C(18) C(93) AND CONT O(52) S(9) C(93) C(18) DELU 0.015 O(54) S(19) C(37) C(121) AND CONT O(54) S(19) C(121) C(37) SIMU 0.015 O(53) S(11) C(100) C(13) AND CONT O(53) S(11) C(13) C(100) SIMU 0.015 O(52) S(9) C(18) C(93) AND CONT O(52) S(9) C(93) C(18) SIMU 0.015 O(54) S(19) C(37) C(121) AND CONT O(54) S(19) C(121) C(37) DELU 0.015 O(55) S(12) C(147) C(159) AND CONT O(55) S(12) C(159) C(147) SIMU 0.015 O(55) S(12) C(147) C(159) AND CONT O(55) S(12) C(159) C(147) SAME O(55) S(12) C(147) C(159) AND CONT O(55) S(12) C(159) C(147) REM HREST END (DO NOT REMOVE THIS LINE) REM SHIFTLIMIT START (DO NOT REMOVE THIS LINE) LIMIT 0.01000000 U[ISO] LIMIT 0.01000000 X LIMIT 0.01000000 Y LIMIT 0.01000000 Z LIMIT 0.01000000 U[11] LIMIT 0.01000000 U[22] LIMIT 0.01000000 U[33] LIMIT 0.01000000 U[12] LIMIT 0.01000000 U[13] LIMIT 0.01000000 U[23] LIMIT 0.01000000 OCC REM SHIFTLIMIT END (DO NOT REMOVE THIS LINE) END ; _cod_data_source_file c8dt05072d2.cif _cod_data_source_block 3 _cod_depositor_comments ; The following automatic conversions were performed: '_atom_sites_solution_primary' value 'Other' changed to 'other' 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. '_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 ; _cod_original_cell_volume 10684.0(4) _cod_original_sg_symbol_Hall ' -P 2ybc' _cod_original_sg_symbol_H-M 'P 21/c ' _cod_original_formula_sum 'C32 H96.00 Bi4 F3 O58 S16.00 V15' _cod_database_code 7049251 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z x,-y+1/2,z+1/2 -x,y+1/2,-z+1/2 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_disorder_assembly _atom_site_disorder_group C1 C 0.3793(16) 0.8231(6) 0.0583(11) 0.0899 1.0000 Uani D . . C2 C 0.3391(19) 0.7475(4) 0.0395(12) 0.1027 1.0000 Uani D . . C3 C 0.1720(13) 0.8801(7) 0.1734(10) 0.1095 1.0000 Uani D . . C4 C 0.0136(18) 0.8343(7) 0.1437(8) 0.1140 1.0000 Uani D . . C5 C -0.0425(15) 0.7333(8) 0.2376(13) 0.0510 1.0000 Uani . . . C6 C 0.0867(19) 0.6769(9) 0.2672(14) 0.0645 1.0000 Uani . . . C7 C 0.944(2) 0.8638(10) 0.3415(17) 0.0940 1.0000 Uani . . . C8 C 1.046(2) 0.8088(10) 0.3808(17) 0.0805 1.0000 Uani . . . C9 C 0.982(2) 0.6911(8) 0.4606(16) 0.0798 1.0000 Uani . . . C10 C 0.8053(18) 0.6628(8) 0.4220(12) 0.0528 1.0000 Uani . . . C11 C 0.7807(15) 0.7665(7) 0.6155(5) 0.0779 1.0000 Uani D . . C12 C 0.6812(17) 0.7065(4) 0.5674(9) 0.0731 1.0000 Uani D . . C15 C 0.5365(15) 0.4558(9) 0.4309(12) 0.0570 1.0000 Uani . . . C16 C 0.409(2) 0.3962(9) 0.4549(16) 0.0859 1.0000 Uani . . . O50 O 0.2374(17) 0.4875(4) 0.3070(7) 0.0858 1.0000 Uani D . . S20 S 0.5312(19) 0.6078(8) 0.1493(8) 0.1764 0.5840 Uani D 7 1 C21 C 0.8638(17) 0.6126(8) 0.2558(14) 0.1174 1.0000 Uani D . . S1 S 0.2795(8) 0.7909(3) 0.0530(4) 0.0925 1.0000 Uani D . . S2 S 0.0707(7) 0.8567(3) 0.2032(4) 0.1039 1.0000 Uani D . . S3 S 0.0798(4) 0.7278(2) 0.2689(3) 0.0463 1.0000 Uani . . . S4 S 0.9337(5) 0.8159(2) 0.3507(3) 0.0485 1.0000 Uani . . . S5 S 0.9135(5) 0.68419(19) 0.3966(3) 0.0479 1.0000 Uani . . . V4 V 0.4016(3) 0.69378(10) 0.27626(16) 0.0297 1.0000 Uani . . . V5 V 0.4959(3) 0.75122(11) 0.19399(15) 0.0297 1.0000 Uani . . . V6 V 0.5162(3) 0.70376(10) 0.39641(16) 0.0285 1.0000 Uani . . . S10 S 0.4175(4) 0.44868(19) 0.4617(3) 0.0402 1.0000 Uani . . . O58 O 0.7376(18) 0.5727(6) 0.1939(8) 0.1223 1.0000 Uani D . . S55 S 0.7711(14) 0.5752(4) 0.2490(8) 0.1165 0.5746 Uani D 6 1 S13 S 0.552(2) 0.6123(9) 0.0947(9) 0.1759 0.4160 Uani D 7 2 O54 O 0.594(5) 0.5243(16) 0.200(2) 0.3832 1.0000 Uani D . . V12 V 0.1588(2) 0.55210(9) 0.52802(14) 0.0180 1.0000 Uani . . . V13 V 0.2057(2) 0.46977(9) 0.56720(14) 0.0211 1.0000 Uani . . . O1 O 0.3704(11) 0.8411(4) 0.2723(7) 0.0415 1.0000 Uani . . . O2 O 0.4521(11) 0.7988(5) 0.1904(7) 0.0423 1.0000 Uani . . . O3 O 0.2743(10) 0.7835(4) 0.3169(7) 0.0386 1.0000 Uani . . . O4 O 0.4998(14) 0.7360(5) 0.1297(7) 0.0492 1.0000 Uani . . . O5 O 0.3702(10) 0.7348(5) 0.2204(6) 0.0326 1.0000 Uani . . . O6 O 0.2936(11) 0.7066(5) 0.3165(8) 0.0443 1.0000 Uani . . . O7 O 0.3751(12) 0.7894(5) 0.4070(8) 0.0432 1.0000 Uani . . . O8 O 0.4683(10) 0.6729(4) 0.3377(7) 0.0345 1.0000 Uani . . . O9 O 0.5324(10) 0.7069(4) 0.2454(6) 0.0303 1.0000 Uani . . . O10 O 0.3882(10) 0.7129(5) 0.4194(7) 0.0358 1.0000 Uani . . . O11 O 0.6305(10) 0.7626(4) 0.2154(6) 0.0300 1.0000 Uani . . . O12 O 0.6146(12) 0.8380(4) 0.2032(7) 0.0395 1.0000 Uani . . . O13 O 0.5386(13) 0.8784(5) 0.2843(9) 0.0499 1.0000 Uani . . . O14 O 0.4716(12) 0.8434(5) 0.3760(8) 0.0455 1.0000 Uani . . . O15 O 0.7116(12) 0.8437(5) 0.3030(6) 0.0379 1.0000 Uani . . . O16 O 0.5537(11) 0.7525(4) 0.4344(7) 0.0364 1.0000 Uani . . . O17 O 0.6362(9) 0.7111(4) 0.3493(6) 0.0295 1.0000 Uani . . . O18 O 0.7286(10) 0.7674(5) 0.3026(6) 0.0330 1.0000 Uani . . . O19 O 0.6355(12) 0.8157(4) 0.4008(7) 0.0391 1.0000 Uani . . . O20 O 0.4472(13) 0.8788(5) 0.1775(8) 0.0565 1.0000 Uani . . . O21 O 0.2670(15) 0.8563(6) 0.3667(11) 0.0756 1.0000 Uani . . . O22 O 0.2037(12) 0.7409(5) 0.4095(8) 0.0515 1.0000 Uani . . . O23 O 0.3633(12) 0.6568(5) 0.2400(8) 0.0462 1.0000 Uani . . . O24 O 0.7377(11) 0.6954(4) 0.2523(6) 0.0319 1.0000 Uani . . . O25 O 0.5582(11) 0.6731(5) 0.4429(7) 0.0413 1.0000 Uani . . . O26 O 0.5064(14) 0.8165(6) 0.4923(9) 0.0627 1.0000 Uani . . . O27 O 0.6404(16) 0.8944(5) 0.3802(9) 0.0614 1.0000 Uani . . . O28 O 0.8037(11) 0.8104(5) 0.2136(7) 0.0440 1.0000 Uani . . . O29 O 0.0350(9) 0.5184(4) 0.3732(5) 0.0209 1.0000 Uani . . . O30 O 0.2297(9) 0.5078(4) 0.5068(5) 0.0205 1.0000 Uani . . . O31 O 0.1283(9) 0.5615(3) 0.4543(5) 0.0187 1.0000 Uani . . . O32 O -0.1275(10) 0.5582(4) 0.3857(6) 0.0277 1.0000 Uani . . . O33 O -0.0373(10) 0.6007(4) 0.4644(6) 0.0280 1.0000 Uani . . . O34 O 0.0387(9) 0.5697(4) 0.5591(6) 0.0211 1.0000 Uani . . . O35 O 0.1425(9) 0.5172(4) 0.5946(6) 0.0243 1.0000 Uani . . . O36 O -0.1207(9) 0.5432(3) 0.5858(5) 0.0177 1.0000 Uani . . . O37 O -0.2109(10) 0.5687(4) 0.4877(5) 0.0214 1.0000 Uani . . . O38 O 0.0396(10) 0.5964(4) 0.3583(6) 0.0281 1.0000 Uani . . . O39 O 0.2415(10) 0.5826(4) 0.5467(6) 0.0294 1.0000 Uani . . . O40 O 0.3121(10) 0.4681(4) 0.5999(6) 0.0351 1.0000 Uani . . . O41 O 0.0195(12) 0.5487(5) 0.6777(6) 0.0368 1.0000 Uani . . . O42 O -0.1292(11) 0.6205(4) 0.5589(7) 0.0358 1.0000 Uani . . . O43 O 0.8620(12) 0.8101(5) 0.3993(7) 0.0423 1.0000 Uani . . . O100 O 0.8863(14) 0.7247(6) 0.3766(9) 0.0622 1.0000 Uani . . . O45 O 0.7831(11) 0.7538(5) 0.5049(5) 0.0729 1.0000 Uani D . . O46 O 0.2379(16) 0.7878(6) 0.1121(6) 0.0948 1.0000 Uani D . . O47 O 0.1133(13) 0.8254(5) 0.2411(7) 0.0961 1.0000 Uani D . . O48 O 0.1471(11) 0.7389(6) 0.2205(7) 0.0477 1.0000 Uani . . . O49 O 0.3786(12) 0.5475(3) 0.4245(9) 0.0746 1.0000 Uani D . . O57 O 0.569(2) 0.5781(8) 0.1200(14) 0.1758 1.0000 Uani D . . O51 O 0.3462(11) 0.4608(4) 0.4124(6) 0.0296 1.0000 Uani . . . S53 S 0.7419(16) 0.6066(4) 0.2216(9) 0.1164 0.4254 Uani D 6 2 F1 F 0.5502(16) 0.8064(6) 0.2935(10) 0.0894 1.0000 Uani . . . F2 F 0.4573(11) 0.7458(5) 0.3302(7) 0.0591 1.0000 Uani . . . F3 F -0.0494(12) 0.5286(5) 0.4792(7) 0.0608 1.0000 Uani . . . V1 V 0.4880(3) 0.84835(11) 0.22483(19) 0.0376 1.0000 Uani . . . V2 V 0.3484(3) 0.82698(12) 0.3437(2) 0.0439 1.0000 Uani . . . V3 V 0.3054(3) 0.74304(11) 0.37454(17) 0.0333 1.0000 Uani . . . V14 V -0.0974(2) 0.58224(9) 0.52804(14) 0.0208 1.0000 Uani . . . V7 V 0.5089(3) 0.80027(12) 0.42815(18) 0.0376 1.0000 Uani . . . V8 V 0.6050(3) 0.85722(11) 0.3463(2) 0.0423 1.0000 Uani . . . V9 V 0.6997(3) 0.80820(10) 0.24669(16) 0.0290 1.0000 Uani . . . V10 V 0.6560(2) 0.72438(10) 0.27711(16) 0.0262 1.0000 Uani . . . V11 V 0.0044(2) 0.56833(9) 0.40720(13) 0.0180 1.0000 Uani . . . Bi1 Bi 0.27041(6) 0.78497(3) 0.22339(4) 0.0413 1.0000 Uani . . . S19 S 0.639(2) 0.4775(12) 0.2177(14) 0.3855 1.0000 Uani D . . V15 V 0.0094(2) 0.52897(9) 0.61546(13) 0.0186 1.0000 Uani . . . Bi2 Bi 0.73529(6) 0.76531(3) 0.39767(4) 0.0342 1.0000 Uani . . . Bi3 Bi 0.22220(5) 0.50557(2) 0.41048(3) 0.0206 1.0000 Uani . . . Bi4 Bi 0.6850(5) 0.53474(12) 0.1215(3) 0.2840 1.0000 Uani . . . S6 S 0.7090(6) 0.7549(3) 0.5530(3) 0.0690 0.8303 Uani D 1 1 S8 S 0.2427(16) 0.4565(6) 0.2583(8) 0.0859 0.3741 Uani D 2 1 C34 C 0.185(3) 0.4724(14) 0.2042(10) 0.0862 0.3741 Uani D 2 1 S550 S 0.160(3) 0.681(2) 0.080(2) 0.4622 0.5091 Uani D 4 1 C81 C 0.351(3) 0.4407(14) 0.2586(16) 0.0862 0.3741 Uani D 2 1 O44 O 0.094(6) 0.719(3) 0.033(4) 0.4618 0.5091 Uani D 4 1 C35 C 0.251(4) 0.706(3) 0.102(3) 0.4616 0.5091 Uani D 4 1 S90 S 0.4064(11) 0.5885(3) 0.4183(7) 0.0704 0.5436 Uani D 3 1 C142 C 0.221(4) 0.661(2) 0.032(3) 0.4622 0.5091 Uani D 4 1 C141 C 0.3035(18) 0.6134(7) 0.3930(19) 0.0718 0.5436 Uani D 3 1 C131 C 0.488(2) 0.5925(8) 0.3634(14) 0.0737 0.5436 Uani D 3 1 S7 S 0.7943(9) 0.7319(5) 0.5612(7) 0.0756 0.1697 Uani D 1 2 S18 S 0.2814(11) 0.4496(4) 0.2812(5) 0.0872 0.6259 Uani D 2 2 C130 C 0.402(3) 0.5754(10) 0.3218(8) 0.0832 0.4564 Uani D 3 2 S91 S 0.4029(13) 0.5840(4) 0.3943(8) 0.0799 0.4564 Uani D 3 2 C140 C 0.305(3) 0.6153(7) 0.4013(18) 0.0806 0.4564 Uani D 3 2 C71 C 0.292(3) 0.4559(7) 0.2154(6) 0.0878 0.6259 Uani D 2 2 S551 S 0.051(2) 0.6721(10) 0.0734(12) 0.1478 0.4909 Uani D 4 2 C17 C 0.227(3) 0.4151(5) 0.3085(13) 0.0861 0.6259 Uani D 2 2 C55 C -0.022(3) 0.6667(17) 0.125(2) 0.1454 0.4909 Uani D 4 2 C78 C 0.069(3) 0.7158(9) 0.087(3) 0.1475 0.4909 Uani D 4 2 O96 O 0.170(3) 0.6523(16) 0.111(2) 0.1507 0.4909 Uani D 4 2 C19 C 0.683(2) 0.6022(10) 0.2900(11) 0.1193 1.0000 Uani D . . C20 C 0.606(3) 0.6500(9) 0.139(2) 0.1777 1.0000 Uani D . . C134 C 0.426(2) 0.6279(12) 0.1090(19) 0.1774 1.0000 Uani D . . S11 S 0.748(2) 0.5853(11) 0.036(2) 0.4593 1.0000 Uani D . . S9 S 0.556(3) 0.4866(16) 0.0885(16) 0.5087 1.0000 Uani D . . O53 O 0.804(5) 0.5846(16) 0.0852(19) 0.4589 1.0000 Uani D . . O52 O 0.574(6) 0.5435(15) 0.055(4) 0.5086 1.0000 Uani D . . C13 C 0.782(4) 0.6265(13) 0.010(3) 0.4585 1.0000 Uani D . . C18 C 0.469(3) 0.4669(19) 0.037(3) 0.5081 1.0000 Uani D . . C93 C 0.673(3) 0.466(2) 0.071(3) 0.5083 1.0000 Uani D . . C100 C 0.807(4) 0.5539(16) -0.002(3) 0.4597 1.0000 Uani D . . C37 C 0.740(3) 0.477(2) 0.188(2) 0.3849 1.0000 Uani D . . C121 C 0.667(4) 0.4822(19) 0.2818(13) 0.3848 1.0000 Uani D . . H71 H 0.8836 0.8732 0.3235 0.1068 1.0000 Uiso R . . H72 H 0.9540 0.8760 0.3780 0.1068 1.0000 Uiso R . . H73 H 0.9986 0.8693 0.3178 0.1068 1.0000 Uiso R . . H81 H 1.0546 0.7823 0.3894 0.0882 1.0000 Uiso R . . H82 H 1.0521 0.8234 0.4155 0.0882 1.0000 Uiso R . . H83 H 1.0967 0.8168 0.3552 0.0882 1.0000 Uiso R . . H91 H 1.0443 0.7029 0.4519 0.0911 1.0000 Uiso R . . H92 H 0.9465 0.7074 0.4856 0.0911 1.0000 Uiso R . . H93 H 0.9946 0.6671 0.4790 0.0911 1.0000 Uiso R . . H101 H 0.7609 0.6575 0.3901 0.0602 1.0000 Uiso R . . H102 H 0.7738 0.6798 0.4480 0.0602 1.0000 Uiso R . . H103 H 0.8219 0.6394 0.4414 0.0602 1.0000 Uiso R . . H41 H -0.0436 0.8206 0.1557 0.1353 1.0000 Uiso R . . H42 H -0.0065 0.8533 0.1160 0.1353 1.0000 Uiso R . . H43 H 0.0591 0.8169 0.1268 0.1353 1.0000 Uiso R . . H31 H 0.2092 0.8933 0.2028 0.1296 1.0000 Uiso R . . H32 H 0.1482 0.8979 0.1451 0.1296 1.0000 Uiso R . . H33 H 0.2138 0.8616 0.1558 0.1296 1.0000 Uiso R . . H11 H 0.3560 0.8484 0.0660 0.1068 1.0000 Uiso R . . H12 H 0.4142 0.8232 0.0232 0.1068 1.0000 Uiso R . . H13 H 0.4231 0.8149 0.0890 0.1068 1.0000 Uiso R . . H21 H 0.2892 0.7281 0.0353 0.1208 1.0000 Uiso R . . H22 H 0.3750 0.7492 0.0048 0.1208 1.0000 Uiso R . . H23 H 0.3839 0.7410 0.0706 0.1208 1.0000 Uiso R . . H51 H -0.0589 0.7598 0.2352 0.0627 1.0000 Uiso R . . H52 H -0.0893 0.7204 0.2608 0.0627 1.0000 Uiso R . . H53 H -0.0445 0.7224 0.1999 0.0627 1.0000 Uiso R . . H61 H 0.1495 0.6685 0.2829 0.0756 1.0000 Uiso R . . H62 H 0.0344 0.6664 0.2892 0.0756 1.0000 Uiso R . . H63 H 0.0792 0.6684 0.2282 0.0756 1.0000 Uiso R . . H161 H 0.3480 0.3876 0.4700 0.1013 1.0000 Uiso R . . H162 H 0.4637 0.3848 0.4761 0.1013 1.0000 Uiso R . . H163 H 0.4123 0.3890 0.4154 0.1013 1.0000 Uiso R . . H151 H 0.5526 0.4825 0.4308 0.0739 1.0000 Uiso R . . H152 H 0.5859 0.4422 0.4531 0.0739 1.0000 Uiso R . . H153 H 0.5345 0.4464 0.3923 0.0739 1.0000 Uiso R . . H171 H 0.2236 0.4176 0.3493 0.0915 0.6258 Uiso R 2 2 H172 H 0.1607 0.4142 0.2920 0.0915 0.6258 Uiso R 2 2 H173 H 0.2610 0.3920 0.2995 0.0915 0.6258 Uiso R 2 2 H711 H 0.3276 0.4793 0.2122 0.1087 0.6258 Uiso R 2 2 H712 H 0.2305 0.4576 0.1935 0.1087 0.6258 Uiso R 2 2 H713 H 0.3308 0.4353 0.2010 0.1087 0.6258 Uiso R 2 2 H811 H 0.3687 0.4334 0.2973 0.0937 0.3742 Uiso R 2 1 H812 H 0.4003 0.4581 0.2450 0.0937 0.3742 Uiso R 2 1 H813 H 0.3493 0.4185 0.2347 0.0937 0.3742 Uiso R 2 1 H341 H 0.1228 0.4830 0.2154 0.0925 0.3742 Uiso R 2 1 H342 H 0.2241 0.4920 0.1873 0.0925 0.3742 Uiso R 2 1 H343 H 0.1731 0.4524 0.1770 0.0925 0.3742 Uiso R 2 1 H1301 H 0.4619 0.5606 0.3210 0.0976 0.4565 Uiso R 3 2 H1302 H 0.4112 0.5988 0.3015 0.0976 0.4565 Uiso R 3 2 H1303 H 0.3486 0.5613 0.3040 0.0976 0.4565 Uiso R 3 2 H1311 H 0.5473 0.5780 0.3703 0.0859 0.5435 Uiso R 3 1 H1312 H 0.5045 0.6188 0.3578 0.0859 0.5435 Uiso R 3 1 H1313 H 0.4534 0.5830 0.3298 0.0859 0.5435 Uiso R 3 1 H1401 H 0.2835 0.6223 0.4385 0.0934 0.4565 Uiso R 3 2 H1402 H 0.3176 0.6379 0.3795 0.0934 0.4565 Uiso R 3 2 H1403 H 0.2549 0.6004 0.3820 0.0934 0.4565 Uiso R 3 2 H1411 H 0.2565 0.6130 0.4229 0.0795 0.5435 Uiso R 3 1 H1412 H 0.3244 0.6391 0.3865 0.0795 0.5435 Uiso R 3 1 H1413 H 0.2732 0.6033 0.3585 0.0795 0.5435 Uiso R 3 1 H121 H 0.6424 0.6959 0.5362 0.0866 0.8303 Uiso R 1 1 H122 H 0.6446 0.7050 0.6019 0.0866 0.8303 Uiso R 1 1 H123 H 0.7420 0.6926 0.5723 0.0866 0.8303 Uiso R 1 1 H124 H 0.6833 0.6925 0.6034 0.0866 0.1697 Uiso . 1 2 H125 H 0.6272 0.7240 0.5677 0.0866 0.1697 Uiso . 1 2 H126 H 0.6746 0.6893 0.5366 0.0866 0.1697 Uiso . 1 2 H111 H 0.8005 0.7927 0.6129 0.0930 0.8303 Uiso R 1 1 H112 H 0.7411 0.7631 0.6485 0.0930 0.8303 Uiso R 1 1 H113 H 0.8385 0.7507 0.6189 0.0930 0.8303 Uiso R 1 1 H114 H 0.8362 0.7841 0.6172 0.0930 0.1697 Uiso . 1 2 H115 H 0.7211 0.7826 0.6064 0.0930 0.1697 Uiso . 1 2 H116 H 0.7719 0.7558 0.6522 0.0930 0.1697 Uiso . 1 2 H551 H -0.0300 0.6413 0.1388 0.1912 0.4909 Uiso R 4 2 H552 H 0.0099 0.6822 0.1537 0.1912 0.4909 Uiso R 4 2 H553 H -0.0852 0.6773 0.1141 0.1912 0.4909 Uiso R 4 2 H781 H 0.1063 0.7226 0.0539 0.1921 0.4909 Uiso R 4 2 H782 H 0.0962 0.7284 0.1199 0.1921 0.4909 Uiso R 4 2 H783 H 0.0011 0.7236 0.0804 0.1921 0.4909 Uiso R 4 2 H211 H 0.9280 0.6063 0.2391 0.1433 0.5747 Uiso . 6 1 H212 H 0.8436 0.6369 0.2412 0.1433 0.5747 Uiso . 6 1 H213 H 0.8841 0.6178 0.2979 0.1433 0.5747 Uiso . 6 1 H191 H 0.6188 0.5884 0.2941 0.1455 0.5747 Uiso . 6 1 H192 H 0.6654 0.6266 0.2729 0.1455 0.5747 Uiso . 6 1 H193 H 0.7059 0.6075 0.3296 0.1455 0.5747 Uiso . 6 1 H214 H 0.9185 0.6168 0.2297 0.1433 0.4253 Uiso . 6 2 H215 H 0.8676 0.6360 0.2817 0.1433 0.4253 Uiso . 6 2 H216 H 0.8843 0.5918 0.2811 0.1433 0.4253 Uiso . 6 2 H194 H 0.6093 0.5990 0.2847 0.1455 0.4253 Uiso . 6 2 H195 H 0.6894 0.6257 0.3135 0.1455 0.4253 Uiso . 6 2 H196 H 0.7061 0.5815 0.3128 0.1455 0.4253 Uiso . 6 2 H1341 H 0.3738 0.6121 0.0875 0.2145 0.4160 Uiso . 7 2 H1342 H 0.4130 0.6541 0.0917 0.2145 0.4160 Uiso . 7 2 H1343 H 0.4105 0.6286 0.1468 0.2145 0.4160 Uiso . 7 2 H201 H 0.6800 0.6494 0.1366 0.2151 0.4160 Uiso . 7 2 H202 H 0.5896 0.6756 0.1200 0.2151 0.4160 Uiso . 7 2 H203 H 0.5871 0.6501 0.1750 0.2151 0.4160 Uiso . 7 2 H1344 H 0.3668 0.6110 0.1059 0.2145 0.5840 Uiso . 7 1 H1345 H 0.4009 0.6522 0.1236 0.2145 0.5840 Uiso . 7 1 H1346 H 0.4404 0.6335 0.0679 0.2145 0.5840 Uiso . 7 1 H204 H 0.6731 0.6483 0.1550 0.2151 0.5840 Uiso . 7 1 H205 H 0.5775 0.6736 0.1519 0.2151 0.5840 Uiso . 7 1 H206 H 0.6169 0.6550 0.0961 0.2151 0.5840 Uiso . 7 1 H1211 H 0.6082 0.4788 0.3036 0.3903 1.0000 Uiso R . . H1212 H 0.6958 0.5065 0.2908 0.3903 1.0000 Uiso R . . H1213 H 0.7133 0.4624 0.2910 0.3903 1.0000 Uiso R . . H371 H 0.7290 0.4767 0.1475 0.3896 1.0000 Uiso R . . H372 H 0.7677 0.5015 0.1993 0.3896 1.0000 Uiso R . . H373 H 0.7852 0.4573 0.1995 0.3896 1.0000 Uiso R . . S12 S 0.191(3) 0.5711(16) 0.228(2) 0.5465 1.0000 Uani D 8 1 C147 C 0.245(3) 0.562(3) 0.164(2) 0.5457 1.0000 Uani D 8 1 O55 O 0.243(6) 0.570(3) 0.316(2) 0.5468 1.0000 Uani D 8 1 C159 C 0.108(4) 0.544(3) 0.189(3) 0.5460 1.0000 Uani D 8 1 H1001 H 0.7879 0.5310 0.0173 0.5034 1.0000 Uiso R . . H1002 H 0.8767 0.5580 0.0039 0.5034 1.0000 Uiso R . . H1003 H 0.7919 0.5513 -0.0424 0.5034 1.0000 Uiso R . . H131 H 0.7494 0.6493 0.0219 0.5024 1.0000 Uiso R . . H132 H 0.8522 0.6292 0.0159 0.5024 1.0000 Uiso R . . H133 H 0.7674 0.6224 -0.0303 0.5024 1.0000 Uiso R . . H181 H 0.4034 0.4752 0.0450 0.5470 1.0000 Uiso R . . H182 H 0.4838 0.4736 -0.0018 0.5470 1.0000 Uiso R . . H183 H 0.4736 0.4398 0.0413 0.5470 1.0000 Uiso R . . H931 H 0.7250 0.4766 0.0949 0.5465 1.0000 Uiso R . . H932 H 0.6843 0.4724 0.0317 0.5465 1.0000 Uiso R . . H933 H 0.6741 0.4386 0.0748 0.5465 1.0000 Uiso R . . H1471 H 0.3104 0.5723 0.1672 0.5352 1.0000 Uiso R 8 1 H1472 H 0.2070 0.5743 0.1349 0.5352 1.0000 Uiso R 8 1 H1473 H 0.2496 0.5349 0.1554 0.5352 1.0000 Uiso R 8 1 H1591 H 0.0480 0.5386 0.2085 0.5360 1.0000 Uiso R 8 1 H1592 H 0.0935 0.5593 0.1561 0.5360 1.0000 Uiso R 8 1 H1593 H 0.1360 0.5199 0.1766 0.5360 1.0000 Uiso R 8 1 H1421 H 0.1714 0.6454 0.0121 0.5248 0.5091 Uiso R 4 1 H1422 H 0.2581 0.6747 0.0050 0.5248 0.5091 Uiso R 4 1 H1423 H 0.2651 0.6441 0.0538 0.5248 0.5091 Uiso R 4 1 H351 H 0.2382 0.7250 0.1298 0.5240 0.5091 Uiso R 4 1 H352 H 0.2853 0.7168 0.0707 0.5240 0.5091 Uiso R 4 1 H353 H 0.2924 0.6861 0.1195 0.5240 0.5091 Uiso R 4 1 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 0.129(5) 0.076(7) 0.068(7) 0.006(7) 0.053(7) 0.006(6) C2 0.138(6) 0.086(6) 0.087(7) 0.000(7) 0.048(7) 0.011(6) C3 0.110(5) 0.126(7) 0.096(7) 0.084(6) 0.052(6) 0.074(6) C4 0.110(5) 0.141(7) 0.094(6) 0.073(6) 0.053(6) 0.070(7) C5 0.018(6) 0.058(8) 0.077(8) 0.002(8) 0.009(7) -0.003(7) C6 0.037(6) 0.073(8) 0.083(9) 0.021(8) 0.004(8) -0.019(8) C7 0.099(6) 0.071(8) 0.115(9) 0.009(8) 0.049(8) -0.044(8) C8 0.053(6) 0.063(8) 0.127(9) -0.005(9) 0.017(8) -0.005(8) C9 0.093(6) 0.033(8) 0.113(9) 0.041(8) -0.004(9) -0.006(8) C10 0.054(6) 0.048(8) 0.056(8) 0.020(7) 0.001(8) 0.026(7) C11 0.069(5) 0.122(6) 0.043(5) 0.010(5) 0.004(5) -0.014(6) C12 0.066(5) 0.117(6) 0.037(6) 0.006(6) 0.008(5) -0.009(5) C15 0.016(6) 0.091(8) 0.065(8) 0.037(8) 0.005(7) 0.010(7) C16 0.070(6) 0.071(8) 0.119(9) 0.048(8) 0.047(8) 0.057(8) O50 0.116(3) 0.102(4) 0.042(4) -0.016(3) 0.034(3) 0.030(4) S20 0.219(5) 0.194(5) 0.113(5) -0.036(5) -0.047(5) 0.089(5) C21 0.154(5) 0.068(6) 0.125(6) -0.001(6) -0.064(6) 0.000(6) S1 0.128(4) 0.078(4) 0.075(4) 0.003(4) 0.057(4) 0.007(4) S2 0.100(4) 0.126(4) 0.090(4) 0.076(4) 0.056(3) 0.081(4) S3 0.030(3) 0.065(4) 0.043(3) 0.016(3) -0.002(2) -0.005(3) S4 0.042(3) 0.055(4) 0.049(3) -0.005(3) 0.011(3) -0.013(3) S5 0.042(3) 0.043(3) 0.059(4) 0.006(3) 0.004(3) 0.011(3) V4 0.0266(18) 0.0277(18) 0.0348(19) 0.0180(15) 0.0011(15) -0.0071(15) V5 0.0308(18) 0.0319(19) 0.0265(18) 0.0177(15) 0.0047(15) -0.0038(15) V6 0.0227(17) 0.0303(19) 0.0325(19) 0.0259(15) 0.0019(14) -0.0044(14) S10 0.029(3) 0.054(3) 0.038(3) 0.023(3) 0.011(2) 0.015(2) O58 0.161(5) 0.075(6) 0.126(6) -0.010(6) -0.066(6) -0.006(6) S55 0.154(4) 0.065(5) 0.125(5) -0.002(5) -0.068(5) -0.001(5) S13 0.221(5) 0.191(6) 0.112(6) -0.035(5) -0.048(6) 0.090(5) O54 0.466(6) 0.453(7) 0.235(7) -0.189(7) 0.089(7) -0.099(7) V12 0.0143(15) 0.0161(15) 0.0235(16) -0.0036(12) 0.0006(12) -0.0064(12) V13 0.0177(15) 0.0231(17) 0.0220(16) 0.0077(13) -0.0050(13) 0.0010(13) O1 0.036(5) 0.033(6) 0.056(7) 0.029(6) 0.014(6) 0.006(5) O2 0.025(5) 0.050(7) 0.052(7) 0.032(6) 0.008(6) 0.001(6) O3 0.021(5) 0.035(6) 0.060(7) 0.013(6) 0.003(6) 0.006(5) O4 0.063(6) 0.057(7) 0.028(6) 0.011(6) 0.013(6) -0.013(6) O5 0.020(5) 0.046(6) 0.032(6) 0.013(5) -0.005(5) -0.006(5) O6 0.032(5) 0.040(6) 0.062(7) 0.029(6) 0.004(6) -0.008(6) O7 0.033(5) 0.039(6) 0.059(7) 0.013(6) 0.016(6) 0.006(6) O8 0.021(5) 0.044(6) 0.039(6) 0.021(6) 0.009(5) 0.006(5) O9 0.032(5) 0.023(6) 0.037(6) 0.021(5) 0.013(5) 0.003(5) O10 0.018(5) 0.044(6) 0.046(6) 0.008(6) 0.008(5) -0.003(5) O11 0.029(5) 0.026(6) 0.035(6) 0.015(5) 0.005(5) -0.001(5) O12 0.049(5) 0.031(6) 0.039(6) 0.021(5) 0.008(6) 0.006(6) O13 0.046(5) 0.028(6) 0.077(7) 0.021(6) 0.018(6) 0.002(6) O14 0.043(5) 0.041(7) 0.054(7) 0.008(6) 0.015(6) 0.001(6) O15 0.041(5) 0.042(6) 0.031(6) 0.010(6) 0.006(5) -0.004(6) O16 0.038(5) 0.030(6) 0.041(6) 0.015(5) 0.006(6) -0.009(5) O17 0.013(5) 0.041(6) 0.035(6) 0.025(5) -0.003(5) -0.008(5) O18 0.031(5) 0.049(6) 0.019(5) 0.029(5) -0.001(5) -0.004(5) O19 0.042(5) 0.032(6) 0.044(6) 0.008(6) 0.003(6) -0.008(6) O20 0.052(6) 0.052(7) 0.065(7) 0.042(6) 0.000(6) 0.011(6) O21 0.051(6) 0.046(7) 0.132(8) 0.021(7) 0.041(7) 0.023(6) O22 0.027(5) 0.060(7) 0.068(7) 0.031(6) 0.014(6) 0.008(6) O23 0.036(5) 0.043(7) 0.060(7) 0.017(6) 0.007(6) -0.014(6) O24 0.035(5) 0.035(6) 0.026(6) 0.005(5) 0.011(5) 0.009(5) O25 0.036(5) 0.044(6) 0.044(6) 0.035(6) 0.000(6) 0.001(6) O26 0.051(6) 0.081(8) 0.058(7) -0.011(7) 0.028(6) -0.019(7) O27 0.086(6) 0.036(7) 0.063(7) -0.006(6) 0.016(7) -0.011(7) O28 0.030(5) 0.052(7) 0.050(7) 0.022(6) -0.001(6) -0.002(6) O29 0.011(4) 0.030(6) 0.021(5) 0.004(5) 0.000(4) 0.005(5) O30 0.023(5) 0.022(5) 0.017(5) 0.009(5) -0.006(4) -0.010(5) O31 0.015(4) 0.013(5) 0.028(5) 0.009(5) 0.000(5) -0.005(4) O32 0.022(5) 0.033(6) 0.028(6) 0.012(5) 0.003(5) 0.008(5) O33 0.028(5) 0.017(5) 0.040(6) 0.010(5) 0.006(5) -0.007(5) O34 0.019(5) 0.020(5) 0.025(5) -0.003(5) 0.005(5) 0.004(5) O35 0.014(5) 0.033(6) 0.026(6) 0.003(5) -0.005(5) 0.006(5) O36 0.015(4) 0.015(5) 0.024(5) 0.006(4) 0.005(4) -0.001(4) O37 0.035(5) 0.018(5) 0.010(5) -0.005(4) -0.007(5) 0.003(5) O38 0.035(5) 0.026(6) 0.024(6) 0.015(5) 0.000(5) 0.002(5) O39 0.022(5) 0.032(6) 0.035(6) -0.009(5) 0.000(5) -0.013(5) O40 0.025(5) 0.044(6) 0.037(6) 0.021(6) -0.006(5) 0.006(5) O41 0.050(5) 0.041(6) 0.018(6) -0.009(5) -0.012(5) -0.012(6) O42 0.035(5) 0.033(6) 0.040(6) -0.004(6) 0.010(5) 0.011(5) O43 0.040(5) 0.052(7) 0.036(6) -0.007(6) 0.013(6) -0.021(6) O100 0.057(6) 0.052(7) 0.077(8) 0.034(7) 0.004(7) 0.016(6) O45 0.066(5) 0.121(6) 0.033(5) 0.007(5) 0.015(5) -0.010(5) O46 0.125(5) 0.090(7) 0.073(6) 0.010(6) 0.051(6) 0.003(6) O47 0.090(5) 0.121(6) 0.080(6) 0.076(6) 0.048(6) 0.073(6) O48 0.030(5) 0.075(7) 0.038(6) 0.034(6) -0.002(6) -0.003(6) O49 0.063(5) 0.042(5) 0.120(6) -0.009(5) 0.015(5) -0.022(5) O57 0.218(5) 0.190(6) 0.116(6) -0.033(6) -0.048(6) 0.094(6) O51 0.038(5) 0.015(5) 0.037(6) -0.014(5) 0.012(5) 0.004(5) S53 0.156(4) 0.066(5) 0.123(5) -0.001(5) -0.063(5) -0.001(5) F1 0.092(6) 0.080(8) 0.096(8) 0.023(7) -0.002(7) 0.012(7) F2 0.052(5) 0.068(7) 0.058(7) 0.029(6) 0.002(6) 0.014(6) F3 0.056(5) 0.053(6) 0.074(7) -0.006(6) 0.001(6) -0.009(6) V1 0.0327(19) 0.0260(19) 0.054(2) 0.0300(18) 0.0064(18) 0.0007(16) V2 0.034(2) 0.035(2) 0.063(3) 0.014(2) 0.0190(19) 0.0138(17) V3 0.0198(17) 0.038(2) 0.043(2) 0.0210(17) 0.0091(15) -0.0007(15) V14 0.0215(16) 0.0140(15) 0.0271(17) -0.0002(13) 0.0039(13) 0.0027(12) V7 0.037(2) 0.039(2) 0.037(2) 0.0029(17) 0.0124(17) -0.0035(17) V8 0.048(2) 0.0242(19) 0.055(3) 0.0029(18) 0.016(2) -0.0070(17) V9 0.0252(17) 0.0267(18) 0.0356(19) 0.0171(15) 0.0077(15) -0.0025(14) V10 0.0215(16) 0.0241(17) 0.0333(19) 0.0159(14) 0.0042(14) 0.0021(14) V11 0.0188(15) 0.0138(15) 0.0216(16) 0.0108(12) 0.0045(12) 0.0030(12) Bi1 0.0246(4) 0.0470(6) 0.0524(6) 0.0330(5) 0.0030(4) 0.0050(4) S19 0.468(5) 0.455(6) 0.239(6) -0.189(6) 0.086(6) -0.098(6) V15 0.0206(16) 0.0176(15) 0.0175(15) -0.0034(12) 0.0001(12) -0.0035(12) Bi2 0.0273(4) 0.0392(5) 0.0363(5) 0.0166(4) 0.0040(3) -0.0036(4) Bi3 0.0209(4) 0.0153(3) 0.0262(4) 0.0029(3) 0.0077(3) 0.0013(3) Bi4 0.402(5) 0.139(3) 0.307(5) 0.035(3) -0.062(5) -0.004(4) S6 0.061(3) 0.115(5) 0.031(3) 0.008(4) 0.013(3) -0.007(4) S8 0.118(3) 0.102(4) 0.040(4) -0.015(4) 0.030(4) 0.031(4) C34 0.118(4) 0.102(5) 0.040(4) -0.015(4) 0.029(4) 0.030(5) S550 0.664(5) 0.408(6) 0.299(6) 0.101(6) -0.220(6) -0.056(6) C81 0.118(4) 0.103(5) 0.040(5) -0.015(4) 0.029(4) 0.031(5) O44 0.664(6) 0.408(7) 0.298(7) 0.101(7) -0.221(7) -0.057(7) C35 0.663(6) 0.407(7) 0.298(7) 0.101(7) -0.221(7) -0.056(7) S90 0.057(4) 0.038(4) 0.117(5) -0.017(5) 0.003(5) -0.021(4) C142 0.664(6) 0.408(7) 0.299(7) 0.101(7) -0.220(7) -0.056(7) C141 0.058(5) 0.042(7) 0.116(7) -0.011(7) 0.007(7) -0.021(6) C131 0.062(5) 0.042(7) 0.117(7) -0.014(7) 0.005(6) -0.017(7) S7 0.066(4) 0.122(6) 0.040(5) 0.010(5) 0.008(5) -0.012(5) S18 0.114(3) 0.103(4) 0.047(3) -0.018(3) 0.037(3) 0.031(4) C130 0.074(6) 0.048(7) 0.130(7) -0.015(7) 0.030(7) -0.028(7) S91 0.069(4) 0.043(5) 0.129(5) -0.016(5) 0.028(5) -0.029(5) C140 0.069(5) 0.046(7) 0.129(7) -0.013(7) 0.031(7) -0.028(6) C71 0.115(4) 0.103(5) 0.047(4) -0.018(4) 0.036(4) 0.031(4) S551 0.136(5) 0.164(6) 0.140(6) -0.028(6) -0.032(5) 0.044(6) C17 0.113(4) 0.102(4) 0.045(4) -0.019(4) 0.037(4) 0.032(4) C55 0.134(6) 0.163(7) 0.137(7) -0.030(7) -0.034(7) 0.046(7) C78 0.136(6) 0.163(7) 0.141(7) -0.031(7) -0.030(7) 0.045(7) O96 0.139(5) 0.168(7) 0.142(7) -0.026(7) -0.033(7) 0.043(7) C19 0.156(5) 0.071(6) 0.127(6) -0.001(6) -0.061(6) -0.002(6) C20 0.223(5) 0.192(6) 0.114(6) -0.036(6) -0.049(6) 0.088(6) C134 0.221(5) 0.194(6) 0.114(6) -0.035(6) -0.047(6) 0.089(6) S11 0.491(5) 0.281(6) 0.607(6) 0.142(6) 0.024(6) 0.127(6) S9 0.517(5) 0.563(6) 0.426(6) 0.103(6) -0.281(6) -0.015(6) O53 0.490(6) 0.281(7) 0.606(7) 0.143(7) 0.024(7) 0.126(7) O52 0.516(6) 0.563(7) 0.426(7) 0.103(7) -0.283(7) -0.015(7) C13 0.490(6) 0.280(7) 0.606(7) 0.141(7) 0.024(7) 0.126(7) C18 0.516(6) 0.562(7) 0.426(7) 0.104(7) -0.280(7) -0.016(7) C93 0.516(5) 0.562(7) 0.426(7) 0.101(7) -0.281(7) -0.017(7) C100 0.490(6) 0.281(7) 0.608(7) 0.141(7) 0.024(7) 0.126(7) C37 0.468(5) 0.454(7) 0.238(7) -0.189(7) 0.084(7) -0.096(7) C121 0.468(6) 0.454(7) 0.238(7) -0.190(7) 0.087(7) -0.098(7) S12 0.515(5) 0.683(6) 0.428(6) -0.106(6) -0.178(6) -0.036(6) C147 0.514(6) 0.682(7) 0.427(7) -0.106(7) -0.178(7) -0.036(7) O55 0.516(6) 0.684(7) 0.427(7) -0.105(7) -0.177(7) -0.036(7) C159 0.514(6) 0.683(7) 0.427(7) -0.105(7) -0.180(7) -0.036(7) 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' 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' F 0.0727 0.0534 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476 0.2776 '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 . 110.7 no S1 . C1 H12 . 109.6 no H11 . C1 H12 . 109.5 no S1 . C1 H13 . 108.0 no H11 . C1 H13 . 109.4 no H12 . C1 H13 . 109.7 no S1 . C2 H21 . 108.0 no S1 . C2 H22 . 110.1 no H21 . C2 H22 . 109.4 no S1 . C2 H23 . 110.3 no H21 . C2 H23 . 109.4 no H22 . C2 H23 . 109.7 no S2 . C3 H31 . 109.5 no S2 . C3 H32 . 109.6 no H31 . C3 H32 . 109.5 no S2 . C3 H33 . 109.3 no H31 . C3 H33 . 109.6 no H32 . C3 H33 . 109.3 no S2 . C4 H41 . 109.0 no S2 . C4 H42 . 109.4 no H41 . C4 H42 . 109.6 no S2 . C4 H43 . 110.0 no H41 . C4 H43 . 109.5 no H42 . C4 H43 . 109.3 no S3 . C5 H51 . 109.6 no S3 . C5 H52 . 109.3 no H51 . C5 H52 . 109.5 no S3 . C5 H53 . 109.3 no H51 . C5 H53 . 109.5 no H52 . C5 H53 . 109.6 no S3 . C6 H61 . 110.0 no S3 . C6 H62 . 109.3 no H61 . C6 H62 . 109.3 no S3 . C6 H63 . 109.1 no H61 . C6 H63 . 109.4 no H62 . C6 H63 . 109.7 no S4 . C7 H71 . 109.1 no S4 . C7 H72 . 109.6 no H71 . C7 H72 . 109.4 no S4 . C7 H73 . 109.8 no H71 . C7 H73 . 109.3 no H72 . C7 H73 . 109.7 no S4 . C8 H81 . 109.2 no S4 . C8 H82 . 108.8 no H81 . C8 H82 . 109.4 no S4 . C8 H83 . 110.2 no H81 . C8 H83 . 109.5 no H82 . C8 H83 . 109.7 no S5 . C9 H91 . 108.5 no S5 . C9 H92 . 110.0 no H91 . C9 H92 . 109.5 no S5 . C9 H93 . 109.9 no H91 . C9 H93 . 109.6 no H92 . C9 H93 . 109.3 no S5 . C10 H101 . 108.6 no S5 . C10 H102 . 109.8 no H101 . C10 H102 . 109.6 no S5 . C10 H103 . 110.0 no H101 . C10 H103 . 109.5 no H102 . C10 H103 . 109.3 no S6 . C11 H111 . 108.2 no S6 . C11 H112 . 109.5 no H111 . C11 H112 . 109.5 no S6 . C11 H113 . 110.7 no H111 . C11 H113 . 109.5 no H112 . C11 H113 . 109.4 no S7 . C11 H114 . 111.6 no S7 . C11 H115 . 109.7 no H114 . C11 H115 . 105.2 no S7 . C11 H116 . 113.4 no H114 . C11 H116 . 109.5 no H115 . C11 H116 . 107.1 no S6 . C12 H121 . 110.0 no S6 . C12 H122 . 109.3 no H121 . C12 H122 . 109.7 no S6 . C12 H123 . 109.1 no H121 . C12 H123 . 109.3 no H122 . C12 H123 . 109.4 no S7 . C12 H124 . 108.9 no S7 . C12 H125 . 109.6 no H124 . C12 H125 . 108.7 no S7 . C12 H126 . 108.6 no H124 . C12 H126 . 109.6 no H125 . C12 H126 . 111.5 no S10 . C15 H151 . 110.0 no S10 . C15 H152 . 109.0 no H151 . C15 H152 . 109.5 no S10 . C15 H153 . 109.4 no H151 . C15 H153 . 109.4 no H152 . C15 H153 . 109.5 no S10 . C16 H161 . 109.3 no S10 . C16 H162 . 109.2 no H161 . C16 H162 . 109.3 no S10 . C16 H163 . 109.9 no H161 . C16 H163 . 109.6 no H162 . C16 H163 . 109.5 no Bi3 . O50 S8 . 151.1(13) yes Bi3 . O50 S18 . 128.5(10) yes O57 . S20 C20 . 109.61(7) yes O57 . S20 C134 . 109.61(7) yes C20 . S20 C134 . 92.04(6) yes S55 . C21 H211 . 114.4 no S55 . C21 H212 . 115.3 no H211 . C21 H212 . 107.5 no S55 . C21 H213 . 111.8 no H211 . C21 H213 . 102.3 no H212 . C21 H213 . 104.3 no S53 . C21 H214 . 115.5 no S53 . C21 H215 . 112.4 no H214 . C21 H215 . 103.0 no S53 . C21 H216 . 114.6 no H214 . C21 H216 . 106.7 no H215 . C21 H216 . 103.4 no C1 . S1 C2 . 102.59(7) yes C1 . S1 O46 . 106.76(7) yes C2 . S1 O46 . 106.75(7) yes C3 . S2 C4 . 102.58(7) yes C3 . S2 O47 . 106.75(7) yes C4 . S2 O47 . 106.75(7) yes C5 . S3 C6 . 98.3(13) yes C5 . S3 O48 . 103.3(11) yes C6 . S3 O48 . 101.9(13) yes C7 . S4 C8 . 97.2(17) yes C7 . S4 O43 . 106.3(14) yes C8 . S4 O43 . 104.8(15) yes C10 . S5 C9 . 100.9(14) yes C10 . S5 O100 . 107.8(11) yes C9 . S5 O100 . 104.3(13) yes V5 . V4 V6 . 106.41(14) yes V5 . V4 O5 . 36.6(4) yes V6 . V4 O5 . 126.1(5) yes V5 . V4 O6 . 121.1(5) yes V6 . V4 O6 . 83.5(6) yes O5 . V4 O6 . 90.4(7) yes V5 . V4 O8 . 123.5(5) yes V6 . V4 O8 . 30.2(5) yes O5 . V4 O8 . 154.3(7) yes O6 . V4 O8 . 94.1(7) yes V5 . V4 O9 . 39.8(4) yes V6 . V4 O9 . 83.5(5) yes O5 . V4 O9 . 76.3(6) yes O6 . V4 O9 . 150.4(7) yes O8 . V4 O9 . 87.7(6) yes V5 . V4 O23 . 109.0(6) yes V6 . V4 O23 . 133.3(6) yes O5 . V4 O23 . 100.3(8) yes O6 . V4 O23 . 102.8(8) yes O8 . V4 O23 . 103.4(8) yes V5 . V4 F2 . 72.3(4) yes V6 . V4 F2 . 45.3(4) yes O5 . V4 F2 . 81.1(6) yes O6 . V4 F2 . 76.9(7) yes O8 . V4 F2 . 75.3(6) yes V5 . V4 V3 . 106.41(15) yes V6 . V4 V3 . 59.92(12) yes O5 . V4 V3 . 90.0(5) yes O6 . V4 V3 . 30.6(6) yes O8 . V4 V3 . 81.3(5) yes O9 . V4 O23 . 105.4(8) yes O9 . V4 F2 . 75.0(6) yes O23 . V4 F2 . 178.6(7) yes O9 . V4 V3 . 121.7(5) yes O23 . V4 V3 . 132.8(6) yes F2 . V4 V3 . 46.8(4) yes V4 . V5 O2 . 120.0(5) yes V4 . V5 O4 . 113.4(6) yes O2 . V5 O4 . 106.9(9) yes V4 . V5 O5 . 38.2(4) yes O2 . V5 O5 . 90.1(7) yes O4 . V5 O5 . 105.2(8) yes V4 . V5 O9 . 38.9(4) yes O2 . V5 O9 . 145.9(7) yes O4 . V5 O9 . 106.9(8) yes O5 . V5 O9 . 77.0(6) yes V4 . V5 O11 . 112.3(4) yes O2 . V5 O11 . 97.3(7) yes O4 . V5 O11 . 104.8(8) yes O5 . V5 O11 . 145.4(6) yes O9 . V5 O11 . 78.1(6) yes V4 . V5 V10 . 72.13(12) yes O2 . V5 V10 . 123.8(6) yes O4 . V5 V10 . 117.3(7) yes O5 . V5 V10 . 108.7(4) yes O9 . V5 V10 . 38.5(4) yes O11 . V5 V10 . 40.6(4) yes V4 . V6 O8 . 29.7(4) yes V4 . V6 O10 . 81.3(5) yes O8 . V6 O10 . 90.8(7) yes V4 . V6 O16 . 126.9(5) yes O8 . V6 O16 . 156.2(6) yes O10 . V6 O16 . 86.9(7) yes V4 . V6 O17 . 84.4(4) yes O8 . V6 O17 . 86.1(6) yes O10 . V6 O17 . 156.1(6) yes O16 . V6 O17 . 86.5(6) yes V4 . V6 O25 . 132.0(7) yes O8 . V6 O25 . 102.5(8) yes O10 . V6 O25 . 103.1(8) yes O16 . V6 O25 . 101.1(8) yes O17 . V6 O25 . 100.7(7) yes V4 . V6 F2 . 47.0(5) yes O8 . V6 F2 . 76.5(6) yes O10 . V6 F2 . 77.2(6) yes O16 . V6 F2 . 79.9(6) yes O17 . V6 F2 . 79.0(5) yes V4 . V6 V3 . 60.14(12) yes O8 . V6 V3 . 81.2(4) yes O10 . V6 V3 . 30.4(5) yes O16 . V6 V3 . 84.9(5) yes O17 . V6 V3 . 126.0(4) yes V4 . V6 Bi2 . 116.04(11) yes O8 . V6 Bi2 . 127.8(4) yes O10 . V6 Bi2 . 130.9(5) yes O16 . V6 Bi2 . 45.1(4) yes O17 . V6 Bi2 . 42.5(5) yes O25 . V6 F2 . 179.0(8) yes O25 . V6 V3 . 133.3(6) yes F2 . V6 V3 . 47.0(4) yes O25 . V6 Bi2 . 97.1(6) yes F2 . V6 Bi2 . 83.4(4) yes V3 . V6 Bi2 . 117.46(12) yes C16 . S10 C15 . 98.9(14) yes C16 . S10 O51 . 100.3(13) yes C15 . S10 O51 . 101.7(10) yes S55 . O58 Bi4 . 147.3(14) yes S53 . O58 Bi4 . 152.5(14) yes C21 . S55 O58 . 109.61(7) yes C21 . S55 C19 . 92.05(6) yes O58 . S55 C19 . 109.61(7) yes O57 . S13 Bi4 . 26.3(15) yes O57 . S13 C20 . 109.61(7) yes Bi4 . S13 C20 . 106.6(12) yes O57 . S13 C134 . 109.61(7) yes Bi4 . S13 C134 . 135.6(15) yes C20 . S13 C134 . 92.04(6) yes S19 . O54 Bi4 . 99(2) yes V13 . V12 O30 . 38.1(4) yes V13 . V12 O31 . 119.8(4) yes O30 . V12 O31 . 90.0(5) yes V13 . V12 O34 . 111.0(4) yes O30 . V12 O34 . 144.0(6) yes O31 . V12 O34 . 98.0(6) yes V13 . V12 O35 . 39.0(4) yes O30 . V12 O35 . 76.9(5) yes O31 . V12 O35 . 146.8(6) yes O34 . V12 O35 . 77.4(5) yes V13 . V12 O39 . 114.3(6) yes O30 . V12 O39 . 105.5(7) yes O31 . V12 O39 . 106.0(7) yes O34 . V12 O39 . 105.9(7) yes O35 . V12 O39 . 106.9(7) yes V13 . V12 V15 . 71.50(11) yes O30 . V12 V15 . 108.0(4) yes O31 . V12 V15 . 124.4(4) yes O34 . V12 V15 . 40.0(4) yes O35 . V12 V15 . 38.4(4) yes V13 . V12 Bi3 . 74.47(9) yes O30 . V12 Bi3 . 40.4(4) yes O31 . V12 Bi3 . 49.6(4) yes O34 . V12 Bi3 . 136.1(4) yes O35 . V12 Bi3 . 112.5(4) yes O39 . V12 V15 . 117.9(5) yes O39 . V12 Bi3 . 111.0(5) yes V15 . V12 Bi3 . 128.41(11) yes F3 2_566 V13 V12 . 70.5(4) yes F3 2_566 V13 V14 2_566 46.1(4) yes V12 . V13 V14 2_566 104.04(12) yes F3 2_566 V13 V11 2_566 46.4(4) yes V12 . V13 V11 2_566 105.81(12) yes V14 2_566 V13 V11 2_566 60.49(10) yes F3 2_566 V13 O37 2_566 75.6(6) yes V12 . V13 O37 2_566 118.9(4) yes V14 2_566 V13 O37 2_566 30.0(4) yes V11 2_566 V13 O37 2_566 83.2(4) yes F3 2_566 V13 O32 2_566 76.5(6) yes V12 . V13 O32 2_566 124.3(4) yes V14 2_566 V13 O32 2_566 81.7(5) yes V11 2_566 V13 O32 2_566 30.2(4) yes O37 2_566 V13 O32 2_566 93.6(6) yes F3 2_566 V13 O30 . 79.4(5) yes V12 . V13 O30 . 36.3(4) yes V14 2_566 V13 O30 . 88.1(4) yes V11 2_566 V13 O30 . 125.5(4) yes O37 2_566 V13 O30 . 89.1(6) yes F3 2_566 V13 O35 . 74.9(5) yes V12 . V13 O35 . 39.3(4) yes V14 2_566 V13 O35 . 120.9(4) yes V11 2_566 V13 O35 . 84.2(4) yes O37 2_566 V13 O35 . 148.8(6) yes F3 2_566 V13 O40 . 179.0(7) yes V12 . V13 O40 . 110.3(6) yes V14 2_566 V13 O40 . 133.8(6) yes V11 2_566 V13 O40 . 132.6(5) yes O37 2_566 V13 O40 . 104.4(7) yes O32 2_566 V13 O30 . 154.3(6) yes O32 2_566 V13 O35 . 89.6(6) yes O30 . V13 O35 . 75.4(6) yes O32 2_566 V13 O40 . 102.5(7) yes O30 . V13 O40 . 101.6(6) yes O35 . V13 O40 . 105.2(7) yes V1 . O1 V2 . 136.5(9) yes V1 . O1 Bi1 . 105.0(8) yes V2 . O1 Bi1 . 95.9(6) yes V5 . O2 V1 . 137.3(9) yes V5 . O2 Bi1 . 97.1(6) yes V1 . O2 Bi1 . 105.1(7) yes V2 . O3 V3 . 104.5(8) yes V2 . O3 Bi1 . 107.6(7) yes V3 . O3 Bi1 . 133.8(8) yes V4 . O5 V5 . 105.1(7) yes V4 . O5 Bi1 . 132.3(8) yes V5 . O5 Bi1 . 108.5(7) yes V4 . O6 V3 . 119.8(9) yes V2 . O7 V3 . 100.5(8) yes V2 . O7 V7 . 102.0(7) yes V3 . O7 V7 . 133.5(9) yes V6 . O8 V4 . 120.1(8) yes V5 . O9 V4 . 101.2(6) yes V5 . O9 V10 . 100.2(6) yes V4 . O9 V10 . 135.3(8) yes V6 . O10 V3 . 119.1(8) yes V5 . O11 V9 . 134.2(8) yes V5 . O11 V10 . 100.9(6) yes V9 . O11 V10 . 102.0(7) yes V1 . O12 V9 . 122.0(8) yes V1 . O13 V8 . 121.3(9) yes V2 . O14 V7 . 102.3(8) yes V2 . O14 V8 . 135.9(10) yes V7 . O14 V8 . 100.7(8) yes V8 . O15 V9 . 121.5(9) yes V6 . O16 V7 . 133.7(9) yes V6 . O16 Bi2 . 102.9(6) yes V7 . O16 Bi2 . 97.2(6) yes V6 . O17 V10 . 134.9(7) yes V6 . O17 Bi2 . 105.6(7) yes V10 . O17 Bi2 . 97.6(6) yes V9 . O18 V10 . 106.4(7) yes V9 . O18 Bi2 . 133.6(9) yes V10 . O18 Bi2 . 107.1(6) yes V7 . O19 V8 . 104.9(8) yes V7 . O19 Bi2 . 109.4(7) yes V8 . O19 Bi2 . 132.8(8) yes V15 2_566 O29 V11 . 133.6(7) yes V15 2_566 O29 Bi3 . 96.4(5) yes V11 . O29 Bi3 . 103.0(5) yes V13 . O30 V12 . 105.6(6) yes V13 . O30 Bi3 . 133.5(6) yes V12 . O30 Bi3 . 106.6(5) yes V12 . O31 V11 . 136.0(7) yes V12 . O31 Bi3 . 98.3(5) yes V11 . O31 Bi3 . 106.6(5) yes V13 2_566 O32 V11 . 120.0(7) yes V14 . O33 V11 . 121.4(7) yes V12 . O34 V14 . 135.6(7) yes V12 . O34 V15 . 102.2(6) yes V14 . O34 V15 . 101.5(6) yes V12 . O35 V13 . 101.6(6) yes V12 . O35 V15 . 101.3(6) yes V13 . O35 V15 . 132.5(7) yes Bi3 2_566 O36 V14 . 133.4(6) yes Bi3 2_566 O36 V15 . 110.0(5) yes V14 . O36 V15 . 105.4(6) yes V13 2_566 O37 V14 . 119.5(7) yes S4 . O43 Bi2 . 124.1(9) yes S5 . O100 Bi2 . 130.0(11) yes Bi2 . O45 S6 . 124.0(9) yes Bi2 . O45 S7 . 157.4(9) yes S1 . O46 Bi1 . 148.7(13) yes S2 . O47 Bi1 . 126.8(8) yes S3 . O48 Bi1 . 126.9(11) yes Bi3 . O49 S90 . 137.9(11) yes Bi3 . O49 S91 . 128.0(11) yes S20 . O57 Bi4 . 144.1(19) yes S13 . O57 Bi4 . 138(2) yes S10 . O51 Bi3 . 129.9(8) yes C21 . S53 O58 . 109.61(7) yes C21 . S53 C19 . 92.05(6) yes O58 . S53 C19 . 109.61(7) yes V1 . F1 V8 . 89.0(7) yes V1 . F1 V9 . 87.4(7) yes V8 . F1 V9 . 88.0(8) yes V6 . F2 V4 . 87.7(6) yes V6 . F2 V3 . 87.7(5) yes V4 . F2 V3 . 86.4(6) yes V13 2_566 F3 V14 . 87.0(6) yes V13 2_566 F3 V11 . 86.9(6) yes V14 . F3 V11 . 88.2(6) yes F1 . V1 O1 . 78.8(7) yes F1 . V1 O2 . 78.6(7) yes O1 . V1 O2 . 85.7(7) yes F1 . V1 O13 . 74.0(8) yes O1 . V1 O13 . 86.1(8) yes O2 . V1 O13 . 152.4(7) yes F1 . V1 O12 . 75.4(7) yes O1 . V1 O12 . 154.0(6) yes O2 . V1 O12 . 86.0(7) yes O13 . V1 O12 . 90.0(8) yes F1 . V1 O20 . 178.1(10) yes O1 . V1 O20 . 102.1(8) yes O2 . V1 O20 . 103.2(9) yes O13 . V1 O20 . 104.3(9) yes O12 . V1 O20 . 103.8(8) yes F1 . V1 V8 . 45.0(6) yes O1 . V1 V8 . 83.9(5) yes O2 . V1 V8 . 123.6(5) yes O13 . V1 V8 . 29.2(5) yes O12 . V1 V8 . 80.3(5) yes F1 . V1 V9 . 46.5(5) yes O1 . V1 V9 . 125.2(5) yes O2 . V1 V9 . 83.3(5) yes O13 . V1 V9 . 80.1(5) yes O12 . V1 V9 . 29.0(5) yes F1 . V1 Bi1 . 83.8(6) yes O1 . V1 Bi1 . 43.6(5) yes O2 . V1 Bi1 . 43.8(4) yes O13 . V1 Bi1 . 128.4(5) yes O12 . V1 Bi1 . 128.8(5) yes O20 . V1 V8 . 133.2(8) yes O20 . V1 V9 . 132.7(7) yes V8 . V1 V9 . 59.70(13) yes O20 . V1 Bi1 . 98.0(7) yes V8 . V1 Bi1 . 115.62(12) yes V9 . V1 Bi1 . 116.10(12) yes O7 . V2 O3 . 78.3(7) yes O7 . V2 O14 . 76.8(7) yes O3 . V2 O14 . 144.5(7) yes O7 . V2 O1 . 147.8(7) yes O3 . V2 O1 . 90.9(8) yes O14 . V2 O1 . 96.9(8) yes O7 . V2 O21 . 106.3(10) yes O3 . V2 O21 . 105.3(10) yes O14 . V2 O21 . 105.7(11) yes O1 . V2 O21 . 105.9(10) yes O7 . V2 V3 . 39.9(5) yes O3 . V2 V3 . 38.6(5) yes O14 . V2 V3 . 111.4(5) yes O1 . V2 V3 . 121.5(6) yes O21 . V2 V3 . 113.3(7) yes O7 . V2 V7 . 37.7(5) yes O3 . V2 V7 . 108.6(5) yes O14 . V2 V7 . 40.1(5) yes O1 . V2 V7 . 124.2(5) yes O21 . V2 V7 . 117.3(10) yes O7 . V2 Bi1 . 112.3(6) yes O3 . V2 Bi1 . 39.0(5) yes O14 . V2 Bi1 . 136.3(5) yes O1 . V2 Bi1 . 51.9(6) yes O21 . V2 Bi1 . 111.6(10) yes V3 . V2 V7 . 71.83(14) yes V3 . V2 Bi1 . 73.67(13) yes V7 . V2 Bi1 . 127.99(16) yes F2 . V3 O7 . 74.2(6) yes F2 . V3 V2 . 71.4(4) yes O7 . V3 V2 . 39.6(5) yes F2 . V3 O3 . 80.6(6) yes O7 . V3 O3 . 76.4(7) yes V2 . V3 O3 . 36.9(5) yes F2 . V3 V6 . 45.3(4) yes O7 . V3 V6 . 83.5(5) yes V2 . V3 V6 . 106.06(14) yes O3 . V3 V6 . 125.7(4) yes F2 . V3 V4 . 46.8(5) yes O7 . V3 V4 . 120.9(5) yes V2 . V3 V4 . 105.28(14) yes O3 . V3 V4 . 88.8(5) yes V6 . V3 V4 . 59.94(12) yes F2 . V3 O6 . 76.0(7) yes O7 . V3 O6 . 148.6(7) yes V2 . V3 O6 . 119.6(5) yes O3 . V3 O6 . 89.1(7) yes V6 . V3 O6 . 82.7(5) yes F2 . V3 O10 . 75.7(6) yes O7 . V3 O10 . 89.0(7) yes V2 . V3 O10 . 124.4(5) yes O3 . V3 O10 . 154.8(6) yes V6 . V3 O10 . 30.6(4) yes F2 . V3 O22 . 176.1(8) yes O7 . V3 O22 . 103.8(9) yes V2 . V3 O22 . 109.3(7) yes O3 . V3 O22 . 102.3(7) yes V6 . V3 O22 . 131.6(6) yes V4 . V3 O6 . 29.6(5) yes V4 . V3 O10 . 81.2(5) yes O6 . V3 O10 . 93.3(7) yes V4 . V3 O22 . 135.3(8) yes O6 . V3 O22 . 106.4(9) yes O10 . V3 O22 . 101.0(8) yes F3 . V14 O34 . 74.4(5) yes F3 . V14 O36 . 80.0(6) yes O34 . V14 O36 . 76.2(5) yes F3 . V14 V13 2_566 46.9(4) yes O34 . V14 V13 2_566 121.3(4) yes O36 . V14 V13 2_566 90.2(4) yes F3 . V14 O33 . 75.4(6) yes O34 . V14 O33 . 87.1(6) yes O36 . V14 O33 . 153.2(6) yes V13 2_566 V14 O33 . 80.7(5) yes F3 . V14 O37 . 77.0(6) yes O34 . V14 O37 . 150.4(6) yes O36 . V14 O37 . 91.4(6) yes V13 2_566 V14 O37 . 30.6(4) yes O33 . V14 O37 . 93.2(6) yes F3 . V14 O42 . 177.1(7) yes O34 . V14 O42 . 106.2(7) yes O36 . V14 O42 . 103.0(7) yes V13 2_566 V14 O42 . 132.5(6) yes O33 . V14 O42 . 101.7(7) yes F3 . V14 V11 . 46.1(4) yes O34 . V14 V11 . 82.8(4) yes O36 . V14 V11 . 125.7(4) yes V13 2_566 V14 V11 . 59.89(10) yes O33 . V14 V11 . 29.5(4) yes F3 . V14 V15 . 72.7(4) yes O34 . V14 V15 . 39.2(4) yes O36 . V14 V15 . 37.0(4) yes V13 2_566 V14 V15 . 107.94(12) yes O33 . V14 V15 . 122.9(5) yes O37 . V14 O42 . 102.7(7) yes O37 . V14 V11 . 83.1(4) yes O42 . V14 V11 . 131.0(6) yes O37 . V14 V15 . 123.1(4) yes O42 . V14 V15 . 109.6(6) yes V11 . V14 V15 . 106.73(12) yes V2 . V7 O14 . 37.5(5) yes V2 . V7 O19 . 108.5(5) yes O14 . V7 O19 . 77.9(7) yes V2 . V7 O7 . 40.4(5) yes O14 . V7 O7 . 76.9(7) yes O19 . V7 O7 . 144.9(7) yes V2 . V7 O16 . 125.1(6) yes O14 . V7 O16 . 146.9(8) yes O19 . V7 O16 . 89.5(7) yes O7 . V7 O16 . 98.6(7) yes V2 . V7 O26 . 117.6(8) yes O14 . V7 O26 . 106.8(10) yes O19 . V7 O26 . 105.0(8) yes O7 . V7 O26 . 105.4(9) yes O16 . V7 O26 . 105.9(10) yes V2 . V7 V8 . 72.47(15) yes O14 . V7 V8 . 39.8(5) yes O19 . V7 V8 . 38.2(5) yes O7 . V7 V8 . 112.5(5) yes O16 . V7 V8 . 120.8(5) yes O26 . V7 V8 . 112.0(7) yes F1 . V8 O14 . 73.8(8) yes F1 . V8 V7 . 72.3(6) yes O14 . V8 V7 . 39.5(5) yes F1 . V8 O19 . 80.2(7) yes O14 . V8 O19 . 76.5(7) yes V7 . V8 O19 . 37.0(5) yes F1 . V8 V1 . 46.0(5) yes O14 . V8 V1 . 82.3(6) yes V7 . V8 V1 . 106.48(16) yes O19 . V8 V1 . 125.9(5) yes F1 . V8 O15 . 75.3(8) yes O14 . V8 O15 . 148.2(7) yes V7 . V8 O15 . 121.7(5) yes O19 . V8 O15 . 91.0(7) yes V1 . V8 O15 . 81.8(5) yes F1 . V8 O13 . 75.3(8) yes O14 . V8 O13 . 87.4(7) yes V7 . V8 O13 . 123.4(5) yes O19 . V8 O13 . 153.7(7) yes V1 . V8 O13 . 29.5(6) yes F1 . V8 O27 . 176.5(10) yes O14 . V8 O27 . 106.3(9) yes V7 . V8 O27 . 110.1(7) yes O19 . V8 O27 . 103.2(9) yes V1 . V8 O27 . 130.6(8) yes F1 . V8 V9 . 46.6(6) yes O14 . V8 V9 . 120.4(5) yes V7 . V8 V9 . 106.93(15) yes O19 . V8 V9 . 89.7(5) yes V1 . V8 V9 . 59.93(13) yes O15 . V8 O13 . 92.1(7) yes O15 . V8 O27 . 105.0(9) yes O13 . V8 O27 . 101.2(10) yes O15 . V8 V9 . 29.0(5) yes O13 . V8 V9 . 80.6(6) yes O27 . V8 V9 . 133.2(8) yes F1 . V9 O11 . 75.4(7) yes F1 . V9 O18 . 79.8(6) yes O11 . V9 O18 . 74.9(6) yes F1 . V9 V8 . 45.4(6) yes O11 . V9 V8 . 120.7(4) yes O18 . V9 V8 . 88.9(5) yes F1 . V9 V1 . 46.2(5) yes O11 . V9 V1 . 83.8(4) yes O18 . V9 V1 . 125.5(4) yes V8 . V9 V1 . 60.37(14) yes F1 . V9 O12 . 75.1(7) yes O11 . V9 O12 . 88.7(7) yes O18 . V9 O12 . 152.7(7) yes V8 . V9 O12 . 80.9(5) yes V1 . V9 O12 . 29.0(5) yes F1 . V9 O15 . 74.5(8) yes O11 . V9 O15 . 148.4(6) yes O18 . V9 O15 . 90.3(7) yes V8 . V9 O15 . 29.5(5) yes V1 . V9 O15 . 82.6(5) yes F1 . V9 O28 . 178.8(8) yes O11 . V9 O28 . 105.3(8) yes O18 . V9 O28 . 101.3(7) yes V8 . V9 O28 . 134.0(7) yes V1 . V9 O28 . 132.8(6) yes F1 . V9 V10 . 72.0(5) yes O11 . V9 V10 . 39.1(4) yes O18 . V9 V10 . 35.9(5) yes V8 . V9 V10 . 105.08(14) yes V1 . V9 V10 . 106.28(14) yes O12 . V9 O15 . 92.9(7) yes O12 . V9 O28 . 104.0(7) yes O15 . V9 O28 . 104.9(8) yes O12 . V9 V10 . 123.4(5) yes O15 . V9 V10 . 119.9(5) yes O28 . V9 V10 . 109.2(6) yes V5 . V10 V9 . 71.96(12) yes V5 . V10 O11 . 38.5(4) yes V9 . V10 O11 . 38.9(4) yes V5 . V10 O9 . 41.3(4) yes V9 . V10 O9 . 112.9(4) yes O11 . V10 O9 . 78.9(6) yes V5 . V10 O18 . 107.9(4) yes V9 . V10 O18 . 37.8(4) yes O11 . V10 O18 . 76.5(6) yes O9 . V10 O18 . 145.1(6) yes V5 . V10 O17 . 124.6(4) yes V9 . V10 O17 . 120.3(5) yes O11 . V10 O17 . 146.8(7) yes O9 . V10 O17 . 97.4(6) yes O18 . V10 O17 . 90.1(6) yes V5 . V10 O24 . 116.4(6) yes V9 . V10 O24 . 112.2(5) yes O11 . V10 O24 . 105.3(7) yes O9 . V10 O24 . 104.7(7) yes O18 . V10 O24 . 105.4(7) yes V5 . V10 Bi2 . 128.27(14) yes V9 . V10 Bi2 . 74.06(11) yes O11 . V10 Bi2 . 111.7(5) yes O9 . V10 Bi2 . 136.5(5) yes O18 . V10 Bi2 . 40.0(4) yes O17 . V10 O24 . 107.6(7) yes O17 . V10 Bi2 . 50.2(5) yes O24 . V10 Bi2 . 112.0(6) yes F3 . V11 O31 . 78.5(5) yes F3 . V11 O29 . 80.5(6) yes O31 . V11 O29 . 86.2(5) yes F3 . V11 V13 2_566 46.7(4) yes O31 . V11 V13 2_566 125.3(4) yes O29 . V11 V13 2_566 84.4(4) yes F3 . V11 V14 . 45.7(4) yes O31 . V11 V14 . 84.5(4) yes O29 . V11 V14 . 126.1(4) yes V13 2_566 V11 V14 . 59.62(10) yes F3 . V11 O32 . 76.3(6) yes O31 . V11 O32 . 154.6(6) yes O29 . V11 O32 . 86.1(6) yes V13 2_566 V11 O32 . 29.7(4) yes V14 . V11 O32 . 80.6(4) yes F3 . V11 O33 . 74.6(6) yes O31 . V11 O33 . 86.6(6) yes O29 . V11 O33 . 154.9(6) yes V13 2_566 V11 O33 . 80.2(4) yes V14 . V11 O33 . 29.1(4) yes F3 . V11 O38 . 178.6(7) yes O31 . V11 O38 . 102.0(6) yes O29 . V11 O38 . 100.8(7) yes V13 2_566 V11 O38 . 132.7(5) yes V14 . V11 O38 . 133.1(6) yes F3 . V11 Bi3 . 83.9(4) yes O31 . V11 Bi3 . 42.2(4) yes O29 . V11 Bi3 . 45.4(4) yes V13 2_566 V11 Bi3 . 117.17(10) yes V14 . V11 Bi3 . 115.88(10) yes O32 . V11 O33 . 90.2(6) yes O32 . V11 O38 . 103.1(7) yes O33 . V11 O38 . 104.2(7) yes O32 . V11 Bi3 . 130.2(5) yes O33 . V11 Bi3 . 127.8(5) yes O38 . V11 Bi3 . 97.4(5) yes O48 . Bi1 O47 . 78.3(6) yes O48 . Bi1 O1 . 153.1(6) yes O47 . Bi1 O1 . 86.0(6) yes O48 . Bi1 O46 . 84.4(6) yes O47 . Bi1 O46 . 91.7(6) yes O1 . Bi1 O46 . 118.1(5) yes O48 . Bi1 O2 . 142.4(6) yes O47 . Bi1 O2 . 135.8(5) yes O1 . Bi1 O2 . 61.5(5) yes O46 . Bi1 O2 . 80.1(6) yes O48 . Bi1 O5 . 83.2(6) yes O47 . Bi1 O5 . 159.8(5) yes O1 . Bi1 O5 . 107.8(5) yes O46 . Bi1 O5 . 94.5(6) yes O2 . Bi1 O5 . 64.3(5) yes O48 . Bi1 V2 . 122.7(4) yes O47 . Bi1 V2 . 81.8(5) yes O1 . Bi1 V2 . 32.2(3) yes O46 . Bi1 V2 . 149.6(4) yes O2 . Bi1 V2 . 84.1(4) yes O48 . Bi1 O3 . 90.3(6) yes O47 . Bi1 O3 . 81.1(5) yes O1 . Bi1 O3 . 65.6(5) yes O46 . Bi1 O3 . 171.8(6) yes O2 . Bi1 O3 . 107.9(5) yes O48 . Bi1 V1 . 172.9(5) yes O47 . Bi1 V1 . 108.8(5) yes O1 . Bi1 V1 . 31.4(3) yes O46 . Bi1 V1 . 95.3(4) yes O2 . Bi1 V1 . 31.1(4) yes O5 . Bi1 V2 . 101.8(4) yes O5 . Bi1 O3 . 91.1(5) yes V2 . Bi1 O3 . 33.4(4) yes O5 . Bi1 V1 . 89.8(4) yes V2 . Bi1 V1 . 59.64(10) yes O3 . Bi1 V1 . 90.8(4) yes O54 . S19 Bi4 . 46.5(20) yes O54 . S19 C37 . 101.40(7) yes Bi4 . S19 C37 . 58.6(19) yes O54 . S19 C121 . 101.41(7) yes Bi4 . S19 C121 . 126(2) yes C37 . S19 C121 . 104.51(7) yes V12 . V15 V14 . 72.24(11) yes V12 . V15 O34 . 37.8(4) yes V14 . V15 O34 . 39.3(4) yes V12 . V15 O36 . 107.6(4) yes V14 . V15 O36 . 37.6(4) yes O34 . V15 O36 . 76.9(5) yes V12 . V15 O35 . 40.3(4) yes V14 . V15 O35 . 112.2(4) yes O34 . V15 O35 . 77.1(5) yes O36 . V15 O35 . 144.0(6) yes V12 . V15 O29 2_566 125.6(4) yes V14 . V15 O29 2_566 120.6(4) yes O34 . V15 O29 2_566 147.0(6) yes O36 . V15 O29 2_566 89.5(5) yes O35 . V15 O29 2_566 99.1(6) yes V12 . V15 O41 . 117.3(6) yes V14 . V15 O41 . 111.2(6) yes O34 . V15 O41 . 106.2(7) yes O36 . V15 O41 . 105.2(7) yes O35 . V15 O41 . 105.7(7) yes O29 2_566 V15 O41 . 106.4(7) yes O43 . Bi2 O100 . 77.9(6) yes O43 . Bi2 O17 . 151.8(5) yes O100 . Bi2 O17 . 84.6(6) yes O43 . Bi2 O45 . 86.0(5) yes O100 . Bi2 O45 . 85.8(6) yes O17 . Bi2 O45 . 114.8(5) yes O43 . Bi2 O18 . 89.9(5) yes O100 . Bi2 O18 . 80.2(6) yes O17 . Bi2 O18 . 65.2(5) yes O45 . Bi2 O18 . 166.0(5) yes O43 . Bi2 O19 . 84.6(6) yes O100 . Bi2 O19 . 160.0(6) yes O17 . Bi2 O19 . 107.4(5) yes O45 . Bi2 O19 . 102.8(6) yes O18 . Bi2 O19 . 90.2(6) yes O43 . Bi2 V10 . 121.6(4) yes O100 . Bi2 V10 . 80.1(5) yes O17 . Bi2 V10 . 32.2(3) yes O45 . Bi2 V10 . 144.8(4) yes O18 . Bi2 V10 . 33.0(4) yes O43 . Bi2 O16 . 142.6(5) yes O100 . Bi2 O16 . 135.8(5) yes O17 . Bi2 O16 . 63.1(5) yes O45 . Bi2 O16 . 82.0(4) yes O18 . Bi2 O16 . 108.9(5) yes O43 . Bi2 V6 . 173.5(5) yes O100 . Bi2 V6 . 108.5(5) yes O17 . Bi2 V6 . 31.9(3) yes O45 . Bi2 V6 . 95.1(3) yes O18 . Bi2 V6 . 90.4(4) yes O19 . Bi2 V10 . 101.3(4) yes O19 . Bi2 O16 . 63.9(5) yes V10 . Bi2 O16 . 85.9(4) yes O19 . Bi2 V6 . 88.9(4) yes V10 . Bi2 V6 . 60.03(8) yes O16 . Bi2 V6 . 31.9(4) yes O50 . Bi3 O51 . 76.3(6) yes O50 . Bi3 O31 . 129.3(5) yes O51 . Bi3 O31 . 152.2(5) yes O50 . Bi3 O49 . 100.0(7) yes O51 . Bi3 O49 . 78.2(5) yes O31 . Bi3 O49 . 85.7(5) yes O50 . Bi3 O30 . 165.5(5) yes O51 . Bi3 O30 . 89.8(5) yes O31 . Bi3 O30 . 65.1(4) yes O49 . Bi3 O30 . 81.1(5) yes O50 . Bi3 O36 2_566 85.0(6) yes O51 . Bi3 O36 2_566 85.4(5) yes O31 . Bi3 O36 2_566 105.3(4) yes O49 . Bi3 O36 2_566 161.1(4) yes O30 . Bi3 O36 2_566 89.7(4) yes O50 . Bi3 O29 . 80.5(6) yes O51 . Bi3 O29 . 143.0(5) yes O31 . Bi3 O29 . 62.0(4) yes O49 . Bi3 O29 . 134.5(4) yes O30 . Bi3 O29 . 109.2(4) yes O50 . Bi3 V12 . 161.4(4) yes O51 . Bi3 V12 . 121.7(4) yes O31 . Bi3 V12 . 32.1(3) yes O49 . Bi3 V12 . 81.2(4) yes O30 . Bi3 V12 . 33.1(3) yes O50 . Bi3 V11 . 102.8(5) yes O51 . Bi3 V11 . 173.7(4) yes O31 . Bi3 V11 . 31.2(3) yes O49 . Bi3 V11 . 108.0(3) yes O30 . Bi3 V11 . 90.5(3) yes O36 2_566 Bi3 O29 . 64.1(4) yes O36 2_566 Bi3 V12 . 99.9(3) yes O29 . Bi3 V12 . 85.5(3) yes O36 2_566 Bi3 V11 . 88.3(3) yes O29 . Bi3 V11 . 31.6(3) yes V12 . Bi3 V11 . 59.76(8) yes O54 . Bi4 O58 . 69.6(18) yes O54 . Bi4 O57 . 73.7(15) yes O58 . Bi4 O57 . 78.8(10) yes O54 . Bi4 S19 . 35.0(7) yes O58 . Bi4 S19 . 84.3(8) yes O57 . Bi4 S19 . 107.7(12) yes O54 . Bi4 S13 . 88.9(12) yes O58 . Bi4 S13 . 79.1(7) yes O57 . Bi4 S13 . 16.0(8) yes S19 . Bi4 S13 . 123.4(8) yes O54 . Bi4 S11 . 148.9(14) yes O58 . Bi4 S11 . 93.8(12) yes O57 . Bi4 S11 . 77.4(12) yes S19 . Bi4 S11 . 174.0(10) yes S13 . Bi4 S11 . 61.5(8) yes O54 . Bi4 S9 . 75.8(20) yes O58 . Bi4 S9 . 145.3(12) yes O57 . Bi4 S9 . 88.8(14) yes S19 . Bi4 S9 . 68.7(11) yes S13 . Bi4 S9 . 97.5(12) yes O54 . Bi4 O53 . 138(2) yes O58 . Bi4 O53 . 70.0(13) yes O57 . Bi4 O53 . 88.5(16) yes S19 . Bi4 O53 . 146.5(12) yes S13 . Bi4 O53 . 73.5(14) yes O54 . Bi4 O52 . 103(3) yes O58 . Bi4 O52 . 131(2) yes O57 . Bi4 O52 . 54(2) yes S19 . Bi4 O52 . 118.1(20) yes S13 . Bi4 O52 . 52.0(19) yes O54 . Bi4 C93 . 101(2) yes O58 . Bi4 C93 . 150.9(14) yes O57 . Bi4 C93 . 126.1(11) yes S19 . Bi4 C93 . 74.3(17) yes S13 . Bi4 C93 . 129.2(11) yes O54 . Bi4 C37 . 63.0(10) yes O58 . Bi4 C37 . 86.0(14) yes O57 . Bi4 C37 . 136.8(12) yes S19 . Bi4 C37 . 29.9(5) yes S13 . Bi4 C37 . 151.6(8) yes O54 . Bi4 H371 . 77.0 no O58 . Bi4 H371 . 105.3 no O57 . Bi4 H371 . 146.8 no S19 . Bi4 H371 . 42.0 no S13 . Bi4 H371 . 162.3 no O54 . Bi4 H931 . 102.9 no O58 . Bi4 H931 . 133.3 no O57 . Bi4 H931 . 145.5 no S19 . Bi4 H931 . 70.3 no S13 . Bi4 H931 . 147.5 no S11 . Bi4 S9 . 115.1(13) yes S11 . Bi4 O53 . 28.6(4) yes S9 . Bi4 O53 . 142.6(14) yes S11 . Bi4 O52 . 67(2) yes S9 . Bi4 O52 . 54.5(9) yes O53 . Bi4 O52 . 95(2) yes S11 . Bi4 C93 . 105.5(19) yes S9 . Bi4 C93 . 40.2(8) yes O53 . Bi4 C93 . 119.9(19) yes O52 . Bi4 C93 . 77.3(16) yes S11 . Bi4 C37 . 144.4(10) yes S9 . Bi4 C37 . 81.1(16) yes O53 . Bi4 C37 . 123.7(16) yes O52 . Bi4 C37 . 135.6(19) yes C93 . Bi4 C37 . 65.6(19) yes S11 . Bi4 H371 . 133.8 no S9 . Bi4 H371 . 69.0 no O53 . Bi4 H371 . 124.2 no O52 . Bi4 H371 . 120.6 no C93 . Bi4 H371 . 45.8 no S11 . Bi4 H931 . 107.4 no S9 . Bi4 H931 . 57.7 no O53 . Bi4 H931 . 112.3 no O52 . Bi4 H931 . 95.6 no C93 . Bi4 H931 . 19.4 no C37 . Bi4 H371 . 20.4 no C37 . Bi4 H931 . 52.8 no H371 . Bi4 H931 . 32.5 no C12 . S6 C11 . 100.07(7) yes C12 . S6 O45 . 105.26(7) yes C11 . S6 O45 . 105.25(7) yes O50 . S8 C34 . 107.79(7) yes O50 . S8 C81 . 107.78(7) yes C34 . S8 C81 . 124.67(7) yes S8 . C34 H341 . 109.3 no S8 . C34 H342 . 109.0 no H341 . C34 H342 . 109.5 no S8 . C34 H343 . 110.1 no H341 . C34 H343 . 109.6 no H342 . C34 H343 . 109.3 no O44 . S550 C35 . 98.18(7) yes O44 . S550 C142 . 98.18(7) yes C35 . S550 C142 . 93.57(7) yes S8 . C81 H811 . 107.1 no S8 . C81 H812 . 115.1 no H811 . C81 H812 . 109.6 no S8 . C81 H813 . 105.9 no H811 . C81 H813 . 109.6 no H812 . C81 H813 . 109.4 no S550 . C35 H351 . 116.8 no S550 . C35 H352 . 111.1 no H351 . C35 H352 . 109.5 no S550 . C35 H353 . 100.0 no H351 . C35 H353 . 109.5 no H352 . C35 H353 . 109.5 no O49 . S90 C141 . 108.62(7) yes O49 . S90 C131 . 108.62(7) yes C141 . S90 C131 . 103.04(7) yes S550 . C142 H1421 . 103.0 no S550 . C142 H1422 . 122.0 no H1421 . C142 H1422 . 109.5 no S550 . C142 H1423 . 102.8 no H1421 . C142 H1423 . 109.5 no H1422 . C142 H1423 . 109.5 no S90 . C141 H1411 . 106.4 no S90 . C141 H1412 . 107.1 no H1411 . C141 H1412 . 109.5 no S90 . C141 H1413 . 114.6 no H1411 . C141 H1413 . 109.7 no H1412 . C141 H1413 . 109.4 no S90 . C131 H1311 . 112.4 no S90 . C131 H1312 . 109.8 no H1311 . C131 H1312 . 109.5 no S90 . C131 H1313 . 106.3 no H1311 . C131 H1313 . 109.3 no H1312 . C131 H1313 . 109.4 no C12 . S7 C11 . 100.09(7) yes C12 . S7 O45 . 105.24(7) yes C11 . S7 O45 . 105.25(7) yes O50 . S18 C71 . 107.78(7) yes O50 . S18 C17 . 107.78(7) yes C71 . S18 C17 . 124.66(7) yes S91 . C130 H1301 . 98.0 no S91 . C130 H1302 . 109.9 no H1301 . C130 H1302 . 109.4 no S91 . C130 H1303 . 119.9 no H1301 . C130 H1303 . 109.3 no H1302 . C130 H1303 . 109.5 no C130 . S91 O49 . 108.62(7) yes C130 . S91 C140 . 103.04(7) yes O49 . S91 C140 . 108.62(7) yes S91 . C140 H1401 . 120.3 no S91 . C140 H1402 . 109.3 no H1401 . C140 H1402 . 109.6 no S91 . C140 H1403 . 97.8 no H1401 . C140 H1403 . 109.5 no H1402 . C140 H1403 . 109.4 no S18 . C71 H711 . 105.0 no S18 . C71 H712 . 115.5 no H711 . C71 H712 . 109.4 no S18 . C71 H713 . 108.0 no H711 . C71 H713 . 109.5 no H712 . C71 H713 . 109.4 no C55 . S551 C78 . 93.57(7) yes C55 . S551 O96 . 98.18(7) yes C78 . S551 O96 . 98.18(7) yes S18 . C17 H171 . 111.7 no S18 . C17 H172 . 107.6 no H171 . C17 H172 . 109.5 no S18 . C17 H173 . 109.0 no H171 . C17 H173 . 109.6 no H172 . C17 H173 . 109.4 no S551 . C55 H551 . 117.2 no S551 . C55 H552 . 101.6 no H551 . C55 H552 . 109.4 no S551 . C55 H553 . 109.4 no H551 . C55 H553 . 109.5 no H552 . C55 H553 . 109.4 no S551 . C78 H781 . 99.6 no S551 . C78 H782 . 130.9 no H781 . C78 H782 . 109.7 no S551 . C78 H783 . 96.2 no H781 . C78 H783 . 109.4 no H782 . C78 H783 . 109.3 no S55 . C19 H191 . 112.4 no S55 . C19 H192 . 113.5 no H191 . C19 H192 . 105.2 no S55 . C19 H193 . 114.2 no H191 . C19 H193 . 104.0 no H192 . C19 H193 . 106.6 no S53 . C19 H194 . 111.2 no S53 . C19 H195 . 112.8 no H194 . C19 H195 . 103.0 no S53 . C19 H196 . 114.9 no H194 . C19 H196 . 106.4 no H195 . C19 H196 . 107.7 no S20 . C20 H204 . 113.9 no S20 . C20 H205 . 115.2 no H204 . C20 H205 . 107.5 no S20 . C20 H206 . 111.8 no H204 . C20 H206 . 103.4 no H205 . C20 H206 . 103.9 no S13 . C20 H201 . 109.9 no S13 . C20 H202 . 108.8 no H201 . C20 H202 . 101.7 no S13 . C20 H203 . 114.8 no H201 . C20 H203 . 111.1 no H202 . C20 H203 . 109.7 no S20 . C134 H1344 . 114.6 no S20 . C134 H1345 . 115.4 no H1344 . C134 H1345 . 104.5 no S20 . C134 H1346 . 113.9 no H1344 . C134 H1346 . 102.9 no H1345 . C134 H1346 . 104.1 no S13 . C134 H1341 . 112.4 no S13 . C134 H1342 . 110.6 no H1341 . C134 H1342 . 100.6 no S13 . C134 H1343 . 115.8 no H1341 . C134 H1343 . 108.1 no H1342 . C134 H1343 . 108.2 no Bi4 . S11 O53 . 64(3) yes Bi4 . S11 C13 . 156(3) yes O53 . S11 C13 . 100.55(7) yes Bi4 . S11 C100 . 97(2) yes O53 . S11 C100 . 100.55(7) yes C13 . S11 C100 . 103.83(7) yes Bi4 . S9 O52 . 54(2) yes Bi4 . S9 C18 . 153(2) yes O52 . S9 C18 . 100.60(7) yes Bi4 . S9 C93 . 75(2) yes O52 . S9 C93 . 100.60(7) yes C18 . S9 C93 . 104.25(7) yes Bi4 . O53 S11 . 88(3) yes S9 . O52 Bi4 . 71(2) yes S11 . C13 H131 . 118.9 no S11 . C13 H132 . 108.3 no H131 . C13 H132 . 109.4 no S11 . C13 H133 . 100.7 no H131 . C13 H133 . 109.6 no H132 . C13 H133 . 109.3 no S9 . C18 H181 . 109.7 no S9 . C18 H182 . 112.9 no H181 . C18 H182 . 109.6 no S9 . C18 H183 . 105.7 no H181 . C18 H183 . 109.5 no H182 . C18 H183 . 109.5 no S9 . C93 Bi4 . 64.6(18) yes S9 . C93 H931 . 109.0 no Bi4 . C93 H931 . 49.8 no S9 . C93 H932 . 106.5 no Bi4 . C93 H932 . 101.1 no H931 . C93 H932 . 109.5 no S9 . C93 H933 . 112.8 no Bi4 . C93 H933 . 148.2 no H931 . C93 H933 . 109.5 no H932 . C93 H933 . 109.5 no S11 . C100 H1001 . 99.3 no S11 . C100 H1002 . 107.9 no H1001 . C100 H1002 . 109.5 no S11 . C100 H1003 . 120.6 no H1001 . C100 H1003 . 109.6 no H1002 . C100 H1003 . 109.3 no Bi4 . C37 S19 . 91.5(19) yes Bi4 . C37 H371 . 53.0 no S19 . C37 H371 . 109.6 no Bi4 . C37 H372 . 65.4 no S19 . C37 H372 . 102.3 no H371 . C37 H372 . 109.4 no Bi4 . C37 H373 . 152.0 no S19 . C37 H373 . 116.2 no H371 . C37 H373 . 109.4 no H372 . C37 H373 . 109.6 no S19 . C121 H1211 . 109.4 no S19 . C121 H1212 . 113.1 no H1211 . C121 H1212 . 109.4 no S19 . C121 H1213 . 105.9 no H1211 . C121 H1213 . 109.4 no H1212 . C121 H1213 . 109.6 no C37 . H371 Bi4 . 106.6 no C147 . S12 O55 . 133.68(7) yes C147 . S12 C159 . 73.03(7) yes O55 . S12 C159 . 133.68(7) yes S12 . C147 H1471 . 106.2 no S12 . C147 H1472 . 107.7 no H1471 . C147 H1472 . 109.3 no S12 . C147 H1473 . 114.5 no H1471 . C147 H1473 . 109.5 no H1472 . C147 H1473 . 109.4 no S12 . C159 H1591 . 112.5 no S12 . C159 H1592 . 102.5 no H1591 . C159 H1592 . 109.7 no S12 . C159 H1593 . 113.1 no H1591 . C159 H1593 . 109.5 no H1592 . C159 H1593 . 109.3 no C93 . H931 Bi4 . 110.8 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 . 1.738(6) yes C1 H11 . 0.948 no C1 H12 . 0.950 no C1 H13 . 0.948 no C2 S1 . 1.736(6) yes C2 H21 . 0.947 no C2 H22 . 0.950 no C2 H23 . 0.948 no C3 S2 . 1.737(6) yes C3 H31 . 0.948 no C3 H32 . 0.949 no C3 H33 . 0.949 no C4 S2 . 1.736(7) yes C4 H41 . 0.948 no C4 H42 . 0.949 no C4 H43 . 0.949 no C5 S3 . 1.77(2) yes C5 H51 . 0.948 no C5 H52 . 0.949 no C5 H53 . 0.950 no C6 S3 . 1.77(3) yes C6 H61 . 0.947 no C6 H62 . 0.949 no C6 H63 . 0.950 no C7 S4 . 1.68(3) yes C7 H71 . 0.947 no C7 H72 . 0.950 no C7 H73 . 0.949 no C8 S4 . 1.65(3) yes C8 H81 . 0.948 no C8 H82 . 0.950 no C8 H83 . 0.949 no C9 S5 . 1.73(3) yes C9 H91 . 0.948 no C9 H92 . 0.949 no C9 H93 . 0.949 no C10 S5 . 1.74(3) yes C10 H101 . 0.948 no C10 H102 . 0.949 no C10 H103 . 0.948 no C11 S6 . 1.752(5) yes C11 H111 . 0.948 no C11 H112 . 0.950 no C11 H113 . 0.947 no C11 S7 . 1.752(5) yes C11 H114 . 0.959 no C11 H115 . 0.987 no C11 H116 . 0.939 no C12 S6 . 1.753(5) yes C12 H121 . 0.948 no C12 H122 . 0.950 no C12 H123 . 0.947 no C12 S7 . 1.753(5) yes C12 H124 . 0.965 no C12 H125 . 0.941 no C12 H126 . 0.934 no C15 S10 . 1.78(2) yes C15 H151 . 0.948 no C15 H152 . 0.947 no C15 H153 . 0.950 no C16 S10 . 1.83(3) yes C16 H161 . 0.948 no C16 H162 . 0.947 no C16 H163 . 0.950 no O50 Bi3 . 2.492(14) yes O50 S8 . 1.560(6) yes O50 Bi3 . 2.492(14) yes O50 S18 . 1.565(6) yes S20 O57 . 1.340(5) yes S20 C20 . 1.794(5) yes S20 C134 . 1.794(5) yes C21 S55 . 1.793(5) yes C21 H211 . 0.975 no C21 H212 . 0.944 no C21 H213 . 1.018 no C21 S53 . 1.793(5) yes C21 H214 . 0.972 no C21 H215 . 1.010 no C21 H216 . 0.962 no S1 O46 . 1.496(6) yes S2 O47 . 1.495(6) yes S3 O48 . 1.509(16) yes S4 O43 . 1.514(16) yes S5 O100 . 1.518(18) yes V4 V5 . 3.055(5) yes V4 V6 . 3.145(5) yes V4 O5 . 1.959(15) yes V4 O6 . 1.796(17) yes V4 O8 . 1.802(15) yes V4 O9 . 1.958(13) yes V4 O23 . 1.605(18) yes V4 F2 . 2.303(18) yes V4 V3 . 3.152(6) yes V5 O2 . 1.752(17) yes V5 O4 . 1.581(17) yes V5 O5 . 1.889(14) yes V5 O9 . 1.995(13) yes V5 O11 . 1.885(14) yes V5 V10 . 2.973(5) yes V6 O8 . 1.828(17) yes V6 O10 . 1.830(14) yes V6 O16 . 1.961(16) yes V6 O17 . 1.983(13) yes V6 O25 . 1.600(14) yes V6 F2 . 2.238(14) yes V6 V3 . 3.145(5) yes V6 Bi2 . 3.614(3) yes S10 O51 . 1.518(16) yes O58 S55 . 1.340(5) yes O58 Bi4 . 2.227(15) yes O58 S53 . 1.340(5) yes O58 Bi4 . 2.227(15) yes S55 C19 . 1.794(5) yes S13 O57 . 1.340(5) yes S13 Bi4 . 3.27(3) yes S13 C20 . 1.794(5) yes S13 C134 . 1.794(5) yes O54 S19 . 1.773(7) yes O54 Bi4 . 2.24(6) yes V12 V13 . 3.054(4) yes V12 O30 . 1.877(14) yes V12 O31 . 1.771(13) yes V12 O34 . 1.878(12) yes V12 O35 . 1.976(14) yes V12 O39 . 1.577(13) yes V12 V15 . 2.996(4) yes V12 Bi3 . 3.298(3) yes V13 F3 2_566 2.310(16) yes V13 V14 2_566 3.159(5) yes V13 V11 2_566 3.168(4) yes V13 O37 2_566 1.846(12) yes V13 O32 2_566 1.814(14) yes V13 O30 . 1.958(12) yes V13 O35 . 1.964(14) yes V13 O40 . 1.585(14) yes O1 V1 . 1.961(15) yes O1 V2 . 1.757(16) yes O1 Bi1 . 2.596(18) yes O2 V1 . 1.947(19) yes O2 Bi1 . 2.606(14) yes O3 V2 . 1.895(17) yes O3 V3 . 1.970(16) yes O3 Bi1 . 2.165(17) yes O5 Bi1 . 2.191(15) yes O6 V3 . 1.85(2) yes O7 V2 . 1.983(17) yes O7 V3 . 1.992(18) yes O7 V7 . 1.870(17) yes O9 V10 . 1.880(15) yes O10 V3 . 1.819(16) yes O11 V9 . 1.957(15) yes O11 V10 . 1.969(14) yes O12 V1 . 1.810(16) yes O12 V9 . 1.813(15) yes O13 V1 . 1.84(2) yes O13 V8 . 1.815(19) yes O14 V2 . 1.867(18) yes O14 V7 . 1.974(17) yes O14 V8 . 1.986(16) yes O15 V8 . 1.825(16) yes O15 V9 . 1.798(17) yes O16 V7 . 1.766(16) yes O16 Bi2 . 2.629(15) yes O17 V10 . 1.761(14) yes O17 Bi2 . 2.536(15) yes O18 V9 . 1.948(13) yes O18 V10 . 1.863(16) yes O18 Bi2 . 2.200(13) yes O19 V7 . 1.898(16) yes O19 V8 . 1.949(16) yes O19 Bi2 . 2.197(16) yes O20 V1 . 1.603(15) yes O21 V2 . 1.592(18) yes O22 V3 . 1.603(16) yes O24 V10 . 1.600(14) yes O26 V7 . 1.59(2) yes O27 V8 . 1.573(19) yes O28 V9 . 1.608(16) yes O29 V15 2_566 1.768(13) yes O29 V11 . 1.951(13) yes O29 Bi3 . 2.647(12) yes O30 Bi3 . 2.229(12) yes O31 V11 . 1.961(12) yes O31 Bi3 . 2.539(13) yes O32 V11 . 1.843(14) yes O33 V14 . 1.816(14) yes O33 V11 . 1.837(15) yes O34 V14 . 1.975(13) yes O34 V15 . 1.971(13) yes O35 V15 . 1.897(13) yes O36 Bi3 2_566 2.170(12) yes O36 V14 . 1.935(12) yes O36 V15 . 1.906(12) yes O37 V14 . 1.812(13) yes O38 V11 . 1.577(13) yes O41 V15 . 1.595(14) yes O42 V14 . 1.571(15) yes O43 Bi2 . 2.291(15) yes O100 Bi2 . 2.517(19) yes O45 Bi2 . 2.574(14) yes O45 S6 . 1.512(5) yes O45 Bi2 . 2.574(14) yes O45 S7 . 1.513(5) yes O46 Bi1 . 2.600(16) yes O47 Bi1 . 2.562(15) yes O48 Bi1 . 2.289(17) yes O49 Bi3 . 2.551(14) yes O49 S90 . 1.477(6) yes O49 Bi3 . 2.551(14) yes O49 S91 . 1.486(6) yes O57 Bi4 . 2.15(2) yes O57 Bi4 . 2.15(2) yes O51 Bi3 . 2.265(13) yes S53 C19 . 1.794(5) yes F1 V1 . 2.29(2) yes F1 V8 . 2.25(2) yes F1 V9 . 2.30(2) yes F2 V3 . 2.301(16) yes F3 V14 . 2.280(16) yes F3 V11 . 2.297(17) yes V1 V8 . 3.182(7) yes V1 V9 . 3.168(5) yes V1 Bi1 . 3.636(4) yes V2 V3 . 3.056(6) yes V2 V7 . 2.994(6) yes V2 Bi1 . 3.281(5) yes V14 V11 . 3.187(4) yes V14 V15 . 3.055(5) yes V7 V8 . 3.049(6) yes V8 V9 . 3.161(6) yes V9 V10 . 3.051(5) yes V10 Bi2 . 3.274(4) yes V11 Bi3 . 3.625(3) yes S19 Bi4 . 3.06(4) yes S19 C37 . 1.526(7) yes S19 C121 . 1.525(7) yes Bi4 S11 . 2.79(4) yes Bi4 S9 . 2.49(5) yes Bi4 O53 . 2.51(7) yes Bi4 O52 . 2.13(7) yes Bi4 C93 . 2.67(7) yes Bi4 C37 . 2.61(7) yes Bi4 H371 . 2.176 no Bi4 H931 . 2.178 no S8 C34 . 1.548(7) yes S8 C81 . 1.549(7) yes C34 H341 . 0.948 no C34 H342 . 0.949 no C34 H343 . 0.949 no S550 O44 . 1.911(7) yes S550 C35 . 1.564(7) yes S550 C142 . 1.564(7) yes C81 H811 . 0.950 no C81 H812 . 0.948 no C81 H813 . 0.949 no C35 H351 . 0.950 no C35 H352 . 0.950 no C35 H353 . 0.950 no S90 C141 . 1.707(7) yes S90 C131 . 1.704(7) yes C142 H1421 . 0.950 no C142 H1422 . 0.950 no C142 H1423 . 0.950 no C141 H1411 . 0.950 no C141 H1412 . 0.948 no C141 H1413 . 0.949 no C131 H1311 . 0.947 no C131 H1312 . 0.948 no C131 H1313 . 0.948 no S18 C71 . 1.549(7) yes S18 C17 . 1.549(7) yes C130 S91 . 1.705(7) yes C130 H1301 . 0.947 no C130 H1302 . 0.949 no C130 H1303 . 0.947 no S91 C140 . 1.706(7) yes C140 H1401 . 0.951 no C140 H1402 . 0.949 no C140 H1403 . 0.947 no C71 H711 . 0.948 no C71 H712 . 0.947 no C71 H713 . 0.949 no S551 C55 . 1.563(7) yes S551 C78 . 1.564(7) yes S551 O96 . 1.911(7) yes C17 H171 . 0.950 no C17 H172 . 0.946 no C17 H173 . 0.948 no C55 H551 . 0.949 no C55 H552 . 0.948 no C55 H553 . 0.947 no C78 H781 . 0.950 no C78 H782 . 0.949 no C78 H783 . 0.947 no C19 H191 . 0.990 no C19 H192 . 0.960 no C19 H193 . 0.973 no C19 H194 . 0.994 no C19 H195 . 0.982 no C19 H196 . 0.936 no C20 H204 . 0.961 no C20 H205 . 0.958 no C20 H206 . 1.013 no C20 H201 . 0.989 no C20 H202 . 1.005 no C20 H203 . 0.889 no C134 H1344 . 0.986 no C134 H1345 . 0.972 no C134 H1346 . 0.996 no C134 H1341 . 1.006 no C134 H1342 . 1.006 no C134 H1343 . 0.907 no S11 O53 . 1.338(7) yes S11 C13 . 1.624(7) yes S11 C100 . 1.624(7) yes S9 O52 . 2.138(7) yes S9 C18 . 1.777(7) yes S9 C93 . 1.777(7) yes C13 H131 . 0.949 no C13 H132 . 0.947 no C13 H133 . 0.950 no C18 H181 . 0.947 no C18 H182 . 0.951 no C18 H183 . 0.948 no C93 H931 . 0.947 no C93 H932 . 0.951 no C93 H933 . 0.948 no C100 H1001 . 0.949 no C100 H1002 . 0.947 no C100 H1003 . 0.950 no C37 H371 . 0.950 no C37 H372 . 0.948 no C37 H373 . 0.948 no C121 H1211 . 0.949 no C121 H1212 . 0.948 no C121 H1213 . 0.947 no S12 C147 . 1.703(7) yes S12 O55 . 2.114(7) yes S12 C159 . 1.703(7) yes C147 H1471 . 0.947 no C147 H1472 . 0.948 no C147 H1473 . 0.949 no C159 H1591 . 0.949 no C159 H1592 . 0.949 no C159 H1593 . 0.949 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 C7 H71 O15 . 133.4(9) 0.947 2.539 3.26(5) yes C8 H81 O22 1_655 133.4(8) 0.948 2.480 3.21(5) yes C9 H93 O33 1_655 139.9(9) 0.949 2.362 3.15(5) yes C10 H103 O33 1_655 140.0(7) 0.948 2.352 3.14(5) yes C4 H41 O28 1_455 154.9(6) 0.948 2.497 3.38(5) yes C4 H42 O42 3_564 148.8(7) 0.949 2.259 3.11(5) yes C1 H13 O2 . 150.1(6) 0.948 2.431 3.29(5) yes C2 H21 C142 . 156.3(14) 0.947 2.514 3.40(5) yes C2 H22 O10 3_564 142.1(5) 0.950 2.384 3.19(5) yes C2 H23 O4 . 167.4(8) 0.948 2.034 2.97(5) yes C5 H51 O28 1_455 146.7(7) 0.948 2.569 3.40(5) yes C5 H52 O24 1_455 138.6(7) 0.949 2.463 3.24(5) yes C6 H61 O6 . 129.3(8) 0.947 2.434 3.12(5) yes C16 H161 O37 2_566 125.6(8) 0.948 2.591 3.24(5) yes C15 H152 O39 2_666 144.0(7) 0.947 2.452 3.27(5) yes C17 H171 O36 2_566 134.3(9) 0.950 2.473 3.21(5) yes C17 H173 O12 4_645 164.0(9) 0.948 2.503 3.42(5) yes C71 H713 O27 4_645 145.5(9) 0.949 2.399 3.23(5) yes C81 H813 O13 4_645 130.7(12) 0.949 2.098 2.81(5) yes C34 H342 C147 . 148.1(15) 0.949 2.485 3.33(5) yes C130 H1302 O23 . 157.6(10) 0.949 2.534 3.43(5) yes C130 H1303 O55 . 122(4) 0.947 1.470 2.12(5) yes C131 H1311 O40 2_666 169.9(4) 0.947 2.540 3.48(5) yes C131 H1312 O8 . 152.0(10) 0.948 1.989 2.86(5) yes C130 H1313 C131 . 137(3) 0.749 0.948 1.58(5) yes C141 H1402 O8 . 137(3) 0.928 2.564 3.30(5) yes C140 H1402 O8 . 138.0(6) 0.949 2.564 3.33(5) yes C141 H1403 O55 . 127(5) 0.822 1.865 2.45(5) yes C140 H1403 O55 . 137(3) 0.947 1.865 2.64(5) yes C141 H1411 O31 . 132.3(9) 0.950 2.589 3.30(5) yes C140 H1411 O31 . 140(4) 0.838 2.589 3.28(5) yes C141 H1412 O8 . 137.1(7) 0.948 2.545 3.30(5) yes C140 H1412 O8 . 142(3) 0.932 2.545 3.33(5) yes C141 H1413 O55 . 154(4) 0.949 1.566 2.45(5) yes C140 H1413 O55 . 154(4) 1.144 1.566 2.64(5) yes C12 H121 O25 . 170.8(5) 0.948 2.527 3.47(5) yes C11 H112 O11 3_565 162.7(5) 0.950 2.348 3.27(5) yes C11 H114 C55 3_665 177.1(16) 0.959 2.548 3.51(5) yes C11 H116 O11 3_565 138.4(12) 0.939 2.506 3.27(5) yes C78 H782 O48 . 159.4(10) 0.949 2.431 3.34(5) yes C21 H212 O24 . 148(2) 0.944 2.490 3.33(5) yes C21 H213 O38 1_655 130.7(17) 1.018 2.569 3.32(5) yes C19 H191 C131 . 133.1(15) 0.990 2.415 3.17(5) yes C19 H194 C131 . 126.0(17) 0.994 2.487 3.17(5) yes C134 H1343 O23 . 158(3) 0.907 2.471 3.33(5) yes C20 H202 O4 . 145(3) 1.005 2.427 3.30(5) yes C20 H205 O4 . 149(3) 0.958 2.445 3.30(5) yes C20 H205 O9 . 140(3) 0.958 2.543 3.34(5) yes C37 H371 C93 . 163(2) 0.950 1.937 2.86(5) yes C37 H372 O58 . 143.0(12) 0.948 2.507 3.31(5) yes C18 H182 O52 2_665 123(4) 0.951 1.542 2.20(5) yes C18 H182 C18 2_665 128(3) 0.951 2.309 2.99(5) yes C93 H931 C37 . 129(2) 0.947 2.163 2.86(5) yes C159 H1593 C34 . 142(2) 0.949 1.875 2.69(5) yes C142 H1423 C134 . 154(2) 0.950 2.524 3.41(5) yes C35 H351 O46 . 124.6(19) 0.950 2.213 2.86(5) yes C35 H351 O48 . 143.9(20) 0.950 2.507 3.32(5) yes C35 H352 C2 . 156(3) 0.950 1.484 2.38(5) yes