#------------------------------------------------------------------------------
#$Date: 2019-11-08 00:35:50 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224292 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/92/7049251.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.'
'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         '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
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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       ω/2θ
_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/[σ²(F²) + ( 0.02P)² +*****P] 
 ,where P=(max(Fo²,0) + 2Fc²)/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>2.0σ(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'
_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 

 Adding full bibliography for 7049248--7049252.cif.
;
_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_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
