#------------------------------------------------------------------------------
#$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       ω/2θ
_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/[σ²(F²) + ( 0.04P)² +72.90P] 
 ,where P=(max(Fo²,0) + 2Fc²)/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>2.0σ(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'
_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_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
