#------------------------------------------------------------------------------
#$Date: 2019-11-08 00:35:50 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224292 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/92/7049248.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_7049248
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_compound_source        '301, Dept Chem, Uni Cambridge'
_chemical_formula_moiety         'C15.00 H45 Bi1 Br0.50 Co0.25 O24 S7.50 V6'
_chemical_formula_sum            'C15 H45 Bi Br0.5 Co0.25 O24 S7.5 V6'
_chemical_formula_weight         1419.32
_chemical_name_systematic        '[Bi2(DMSO)6V12O33Br]2[Co(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     other
_audit_creation_date             2018-11-24
_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                119.4423(12)
_cell_angle_beta                 91.5191(13)
_cell_angle_gamma                107.3877(13)
_cell_formula_units_Z            4
_cell_length_a                   17.5652(5)
_cell_length_b                   17.6114(5)
_cell_length_c                   17.7741(5)
_cell_measurement_reflns_used    56332
_cell_measurement_temperature    180
_cell_measurement_theta_max      134
_cell_measurement_theta_min      5
_cell_volume                     4468.9(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    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      180
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.068
_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       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            52365
_diffrn_reflns_theta_full        67.018
_diffrn_reflns_theta_max         67.018
_diffrn_reflns_theta_min         2.695
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    22.824
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  1.00
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.109
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2769
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         4.47
_refine_diff_density_min         -4.21
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9929
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1084
_refine_ls_number_reflns         14809
_refine_ls_number_restraints     822
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0645
_refine_ls_shift/su_max          0.0245707
_refine_ls_shift/su_mean         0.0009999
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.06P)² +*****P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1600
_refine_ls_wR_factor_gt          0.1537
_refine_ls_wR_factor_ref         0.1600
_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                12451
_reflns_number_total             15785
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   1.43
_oxford_diffrn_Wilson_scale      612.62
_oxford_refine_ls_r_factor_ref   0.0762
_oxford_refine_ls_scale          0.059719(11)
_oxford_reflns_number_all        14809
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title 'SP_B1_0058 in P-1'
_cod_data_source_file            c8dt05072d2.cif
_cod_data_source_block           2Br-Co
_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        4468.89(13)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C15.00 H45 Bi1 Br0.50 Co0.25 O24 S7.50 V6'
_cod_database_code               7049248
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 0.0257(13) 0.2973(13) 0.4931(13) 0.0701 1.0000 Uani . . . .
C2 C -0.1111(9) 0.1525(16) 0.3861(15) 0.0767 1.0000 Uani . . . .
C3 C -0.1341(7) 0.0596(13) 0.1526(10) 0.0462 0.630(11) Uani D P 1 1
S200 S -0.0482(5) -0.0355(7) 0.1069(5) 0.0468 0.370(11) Uani D P 1 2
C5 C -0.1452(8) -0.1163(11) 0.3231(10) 0.0385 1.0000 Uani . . . .
C6 C -0.0295(8) -0.1494(10) 0.3939(10) 0.0408 1.0000 Uani . . . .
C7 C 0.7358(7) 0.2392(10) 0.4691(10) 0.0384 1.0000 Uani . . . .
C8 C 0.6221(7) 0.1688(9) 0.5413(9) 0.0305 1.0000 Uani . . . .
C9 C 0.7133(10) 0.1598(16) 0.1730(12) 0.0703 1.0000 Uani . . . .
C10 C 0.5833(9) 0.1266(11) 0.0658(10) 0.0454 1.0000 Uani . . . .
C11 C 0.7451(10) 0.4397(12) 0.4196(16) 0.0881 1.0000 Uani . . . .
C12 C 0.6163(9) 0.4353(9) 0.3355(10) 0.0409 1.0000 Uani . . . .
C13 C 0.4888(10) 0.2933(9) 0.0506(9) 0.0452 1.0000 Uani . . . .
C14 C 0.3280(11) 0.2541(10) 0.0033(9) 0.0501 1.0000 Uani . . . .
C17 C 0.5911(13) 0.2858(10) -0.2051(6) 0.1152 1.0000 Uani D . . .
C19 C 0.5833(5) 0.9266(9) 0.2010(7) 0.0519 1.0000 Uani D . . .
C20 C 0.6322(7) 0.9350(11) 0.3331(8) 0.0691 1.0000 Uani D . . .
C21 C 1.0442(9) 0.4693(12) 0.3906(14) 0.1323 1.0000 Uani D . . .
C24 C 0.3675(7) 0.5306(9) 0.3539(10) 0.0832 1.0000 Uani D . . .
C25 C 0.2528(9) 0.4330(5) 0.2336(7) 0.0925 1.0000 Uani D . . .
C26 C 0.1715(6) 0.7213(14) 0.3086(13) 0.1245 1.0000 Uani D . . .
S1 S -0.0060(2) 0.1947(3) 0.3871(2) 0.0403 1.0000 Uani . . . .
S2 S -0.0406(3) 0.0466(4) 0.1439(3) 0.0348 0.630(11) Uani D P 1 1
S3 S -0.04161(19) -0.0633(2) 0.3765(2) 0.0310 1.0000 Uani . . . .
S4 S 0.63239(16) 0.22420(18) 0.47889(18) 0.0207 1.0000 Uani . . . .
S5 S 0.6206(2) 0.1834(2) 0.1791(2) 0.0329 1.0000 Uani . . . .
S6 S 0.6375(2) 0.4062(2) 0.4131(2) 0.0376 1.0000 Uani . . . .
S7 S 0.4223(3) 0.3504(2) 0.0484(2) 0.0548 1.0000 Uani . . . .
S9 S 0.6004(4) 0.3655(3) -0.0946(3) 0.0921 1.0000 Uani D . . .
S11 S 0.9498(5) 0.3913(8) 0.3266(7) 0.1531 1.0000 Uani D . . .
S250 S 0.9311(9) 0.6953(12) 0.1205(8) 0.1742 0.637(15) Uani D P 5 1
S13 S 0.6758(2) 0.9814(3) 0.2725(3) 0.0616 1.0000 Uani D . . .
S14 S 0.2731(4) 0.5329(4) 0.3340(5) 0.0705 0.646(12) Uani D P 3 1
S15 S 0.0687(5) 0.6640(7) 0.2735(6) 0.1235 0.919(13) Uani D P 4 1
O1 O 0.1642(4) 0.0832(5) 0.4337(5) 0.0202 1.0000 Uani . . . .
O2 O 0.1200(5) -0.0797(5) 0.1731(5) 0.0241 1.0000 Uani . . . .
O3 O 0.1456(4) 0.1853(5) 0.2838(5) 0.0222 1.0000 Uani . . . .
O4 O 0.1988(4) 0.2501(5) 0.4506(5) 0.0223 1.0000 Uani . . . .
O5 O 0.1419(5) 0.0449(5) 0.1262(5) 0.0229 1.0000 Uani . . . .
O6 O 0.1705(4) -0.0784(5) 0.3146(5) 0.0214 1.0000 Uani . . . .
O7 O 0.2756(4) 0.2857(5) 0.2830(5) 0.0159 1.0000 Uani . . . .
O8 O 0.3021(4) 0.1288(5) 0.5070(4) 0.0132 1.0000 Uani . . . .
O9 O 0.3052(4) -0.0397(5) 0.4081(5) 0.0184 1.0000 Uani . . . .
O10 O 0.2485(5) -0.0126(5) 0.0424(5) 0.0208 1.0000 Uani . . . .
O11 O 0.2388(5) -0.1107(5) 0.1143(5) 0.0209 1.0000 Uani . . . .
O12 O 0.2988(5) -0.1064(5) 0.2415(5) 0.0192 1.0000 Uani . . . .
O13 O 0.2890(4) 0.1659(5) 0.1436(5) 0.0175 1.0000 Uani . . . .
O14 O 0.3499(4) 0.2817(5) 0.5233(4) 0.0147 1.0000 Uani . . . .
O15 O 0.3229(4) 0.3713(5) 0.4525(5) 0.0178 1.0000 Uani . . . .
O16 O 0.4629(4) 0.2430(5) 0.6036(5) 0.0213 1.0000 Uani . . . .
O17 O 0.4313(4) 0.0948(5) 0.4375(5) 0.0214 1.0000 Uani . . . .
O18 O 0.3816(5) 0.0035(5) 0.1199(5) 0.0192 1.0000 Uani . . . .
O19 O 0.4668(4) 0.2603(5) 0.4575(5) 0.0174 1.0000 Uani . . . .
O20 O 0.4296(4) 0.3225(5) 0.3577(5) 0.0172 1.0000 Uani . . . .
O21 O 0.4263(5) 0.1866(5) 0.1974(5) 0.0209 1.0000 Uani . . . .
O22 O 0.2162(5) 0.2490(5) 0.5995(5) 0.0239 1.0000 Uani . . . .
O23 O 0.1800(5) -0.0343(5) 0.4894(5) 0.0231 1.0000 Uani . . . .
O24 O 0.1416(6) -0.2372(5) 0.1564(5) 0.0324 1.0000 Uani . . . .
O25 O 0.1024(5) -0.1436(6) -0.0047(5) 0.0405 1.0000 Uani . . . .
O26 O 0.1448(5) 0.2050(6) 0.1390(6) 0.0342 1.0000 Uani . . . .
O27 O 0.1788(5) 0.3702(6) 0.3999(6) 0.0341 1.0000 Uani . . . .
O28 O 0.4743(5) 0.4410(5) 0.5421(5) 0.0248 1.0000 Uani . . . .
O29 O 0.3807(6) -0.1565(5) 0.1013(5) 0.0297 1.0000 Uani . . . .
O30 O 0.4313(4) 0.0091(5) 0.2654(5) 0.0160 1.0000 Uani . . . .
O31 O 0.4347(5) -0.0835(5) 0.3508(5) 0.0258 1.0000 Uani . . . .
O32 O 0.3808(5) 0.0841(5) 0.0159(5) 0.0222 1.0000 Uani . . . .
O33 O 0.4124(5) 0.3470(5) 0.2213(5) 0.0239 1.0000 Uani . . . .
O34 O 0.0254(5) 0.1283(6) 0.3974(6) 0.0320 1.0000 Uani . . . .
O35 O -0.0254(5) 0.0170(6) 0.2095(4) 0.0368 1.0000 Uani D . . .
O36 O 0.0032(5) -0.0729(6) 0.3018(5) 0.0310 1.0000 Uani . . . .
O37 O 0.5852(5) 0.1451(5) 0.3847(5) 0.0212 1.0000 Uani . . . .
O38 O 0.5696(5) 0.1174(5) 0.2066(5) 0.0265 1.0000 Uani . . . .
O39 O 0.6128(5) 0.3004(5) 0.3633(5) 0.0267 1.0000 Uani . . . .
O40 O 0.4358(10) 0.3661(6) -0.0280(6) 0.0760 1.0000 Uani . . . .
O42 O 0.5794(9) 0.4458(7) -0.0847(7) 0.0948 1.0000 Uani D . . .
C27 C 0.0855(12) 0.5797(11) 0.1808(8) 0.1080 1.0000 Uani D . . .
O46 O 0.9526(12) 0.6264(14) 0.0402(12) 0.1739 1.0000 Uani D . . .
C22 C 0.8294(12) 0.3698(14) 0.0695(14) 0.1345 1.0000 Uani D . . .
O48 O 0.9191(10) 0.3287(13) 0.3615(13) 0.1669 1.0000 Uani D . . .
Co1 Co 0.5000 0.5000 0.0000 0.0931 1.0000 Uani S . . .
V1 V 0.23948(10) 0.20498(12) 0.50470(11) 0.0130 1.0000 Uani . . . .
V2 V 0.22319(10) 0.00463(12) 0.43080(11) 0.0147 1.0000 Uani . . . .
V3 V 0.18730(12) -0.12726(12) 0.20467(12) 0.0188 1.0000 Uani . . . .
V4 V 0.16690(12) -0.06215(13) 0.08355(12) 0.0222 1.0000 Uani . . . .
V5 V 0.18965(11) 0.16871(13) 0.18710(12) 0.0190 1.0000 Uani . . . .
V6 V 0.22459(11) 0.29943(12) 0.37938(12) 0.0180 1.0000 Uani . . . .
V7 V 0.40993(10) 0.19756(12) 0.50769(11) 0.0130 1.0000 Uani . . . .
V8 V 0.38344(11) -0.02541(12) 0.34624(11) 0.0154 1.0000 Uani . . . .
V9 V 0.35281(12) -0.07122(12) 0.16007(11) 0.0170 1.0000 Uani . . . .
V10 V 0.34549(11) 0.08116(11) 0.09707(11) 0.0154 1.0000 Uani . . . .
V11 V 0.37570(11) 0.27094(11) 0.24779(11) 0.0135 1.0000 Uani . . . .
V12 V 0.41182(10) 0.34261(11) 0.46689(11) 0.0145 1.0000 Uani . . . .
Bi1 Bi 0.09683(2) 0.04904(3) 0.29972(3) 0.0204 1.0000 Uani . . . .
Bi2 Bi 0.49178(2) 0.16526(3) 0.31187(2) 0.0139 1.0000 Uani . . . .
Br1 Br 0.29265(6) 0.10829(7) 0.30199(7) 0.0146 1.0000 Uani . . . .
S24 S 0.3182(8) 0.5458(6) 0.2815(8) 0.0781 0.354(12) Uani D P 3 2
C4 C -0.0743(11) -0.0552(8) 0.0419(5) 0.0547 0.630(11) Uani D P 1 1
C200 C -0.055(2) 0.0467(14) 0.0837(11) 0.0540 0.370(11) Uani D P 1 2
C201 C -0.1515(8) -0.097(2) 0.0794(10) 0.0645 0.370(11) Uani D P 1 2
O41 O 0.5805(6) 0.5170(5) 0.1008(4) 0.0674 1.0000 Uani D . . .
S80 S 0.5712(4) 0.6027(4) 0.1917(4) 0.0389 0.503(10) Uani D P 2 2
S81 S 0.6351(4) 0.5799(4) 0.2020(4) 0.0375 0.497(10) Uani D P 2 1
C150 C 0.5533(9) 0.5658(15) 0.2563(7) 0.0418 0.497(10) Uani D P 2 1
C151 C 0.5905(16) 0.5640(11) 0.2631(7) 0.0403 0.503(10) Uani D P 2 2
C160 C 0.6409(14) 0.6911(6) 0.2219(9) 0.0405 0.497(10) Uani D P 2 1
C161 C 0.6718(9) 0.6839(9) 0.2197(11) 0.0534 0.503(10) Uani D P 2 2
O450 O 0.2840(8) 0.6108(6) 0.3174(9) 0.0781 0.646(12) Uani D P 3 1
O451 O 0.2718(12) 0.6073(8) 0.3319(13) 0.0842 0.354(12) Uani D P 3 2
O44 O 0.0416(10) 0.6235(12) 0.3292(10) 0.1500 1.0000 Uani D . . .
S25 S 0.1138(10) 0.6137(12) 0.2881(11) 0.1261 0.081(13) Uani D P 4 2
C221 C 0.9963(15) 0.3374(15) 0.2431(12) 0.2369 1.0000 Uani D . . .
S12 S 0.8839(11) 0.6583(15) 0.0332(10) 0.1834 0.363(15) Uani D P 5 2
C32 C 0.8276(11) 0.6519(19) 0.108(2) 0.2000 1.0000 Uani D . . .
C33 C 0.9199(18) 0.7772(14) 0.100(2) 0.1847 1.0000 Uani D . . .
O47 O 0.7375(10) 0.3507(11) 0.1742(11) 0.1342 1.0000 Uani D . . .
S100 S 0.7576(5) 0.4028(6) 0.1275(7) 0.1218 0.857(13) Uani D P 6 2
S101 S 0.8235(7) 0.3994(14) 0.1756(13) 0.1356 0.143(13) Uani D P 6 1
C23 C 0.8316(11) 0.5082(8) 0.1994(12) 0.1348 1.0000 Uani D . . .
O43 O 0.7302(6) 0.9302(8) 0.2261(6) 0.0814 1.0000 Uani D . . .
C16 C 0.6990(7) 0.3778(12) -0.1138(15) 0.1327 1.0000 Uani D . . .
H51 H -0.1774 -0.1425 0.3533 0.0929 1.0000 Uiso R . . .
H52 H -0.1513 -0.1650 0.2633 0.0931 1.0000 Uiso R . . .
H53 H -0.1641 -0.0703 0.3233 0.0930 1.0000 Uiso R . . .
H61 H -0.0621 -0.1550 0.4343 0.0912 1.0000 Uiso R . . .
H62 H 0.0273 -0.1321 0.4178 0.0909 1.0000 Uiso R . . .
H63 H -0.0466 -0.2077 0.3377 0.0910 1.0000 Uiso R . . .
H21 H -0.1394 0.1860 0.3747 0.1530 1.0000 Uiso R . . .
H22 H -0.1184 0.1573 0.4413 0.1531 1.0000 Uiso R . . .
H23 H -0.1318 0.0882 0.3396 0.1530 1.0000 Uiso R . . .
H11 H 0.0128 0.3456 0.4918 0.1231 1.0000 Uiso R . . .
H12 H -0.0023 0.2837 0.5331 0.1230 1.0000 Uiso R . . .
H13 H 0.0831 0.3174 0.5132 0.1230 1.0000 Uiso R . . .
H2001 H -0.0271 0.0351 0.0266 0.1050 0.370(11) Uiso R P 1 2
H2002 H -0.1197 0.0342 0.0701 0.1051 0.370(11) Uiso R P 1 2
H2003 H -0.0213 0.1148 0.1435 0.1049 0.370(11) Uiso R P 1 2
H2011 H -0.1694 -0.1287 0.0167 0.1131 0.370(11) Uiso R P 1 2
H2012 H -0.1632 -0.1416 0.0973 0.1130 0.370(11) Uiso R P 1 2
H2013 H -0.1801 -0.0551 0.1076 0.1130 0.370(11) Uiso R P 1 2
H41 H -0.0780 -0.0414 -0.0038 0.0880 0.630(11) Uiso R P 1 1
H42 H -0.1268 -0.0936 0.0401 0.0880 0.630(11) Uiso R P 1 1
H43 H -0.0369 -0.0874 0.0329 0.0881 0.630(11) Uiso R P 1 1
H31 H -0.1579 0.0522 0.0988 0.0790 0.630(11) Uiso R P 1 1
H32 H -0.1273 0.1205 0.2019 0.0789 0.630(11) Uiso R P 1 1
H33 H -0.1685 0.0125 0.1615 0.0792 0.630(11) Uiso R P 1 1
H81 H 0.6538 0.2124 0.5997 0.0681 1.0000 Uiso R . . .
H82 H 0.6421 0.1181 0.5122 0.0677 1.0000 Uiso R . . .
H83 H 0.5664 0.1450 0.5444 0.0681 1.0000 Uiso R . . .
H71 H 0.7722 0.2911 0.5226 0.0911 1.0000 Uiso R . . .
H72 H 0.7438 0.1830 0.4569 0.0908 1.0000 Uiso R . . .
H73 H 0.7454 0.2476 0.4206 0.0911 1.0000 Uiso R . . .
H111 H 0.7700 0.5051 0.4632 0.1729 1.0000 Uiso R . . .
H112 H 0.7653 0.4041 0.4363 0.1730 1.0000 Uiso R . . .
H113 H 0.7579 0.4280 0.3635 0.1729 1.0000 Uiso R . . .
H121 H 0.6400 0.5035 0.3633 0.0818 1.0000 Uiso R . . .
H122 H 0.6415 0.4043 0.2857 0.0820 1.0000 Uiso R . . .
H123 H 0.5568 0.4134 0.3152 0.0819 1.0000 Uiso R . . .
H91 H 0.7416 0.1755 0.1328 0.1460 1.0000 Uiso R . . .
H92 H 0.7491 0.1944 0.2315 0.1460 1.0000 Uiso R . . .
H93 H 0.6965 0.0926 0.1487 0.1460 1.0000 Uiso R . . .
H101 H 0.6126 0.1654 0.0453 0.1039 1.0000 Uiso R . . .
H102 H 0.5903 0.0676 0.0345 0.1041 1.0000 Uiso R . . .
H103 H 0.5265 0.1165 0.0543 0.1040 1.0000 Uiso R . . .
H191 H 0.5394 0.9327 0.2312 0.0981 1.0000 Uiso R . . .
H192 H 0.5872 0.9579 0.1690 0.0981 1.0000 Uiso R . . .
H193 H 0.5739 0.8620 0.1601 0.0980 1.0000 Uiso R . . .
H201 H 0.5832 0.9465 0.3493 0.1160 1.0000 Uiso R . . .
H202 H 0.6733 0.9651 0.3853 0.1159 1.0000 Uiso R . . .
H203 H 0.6210 0.8689 0.3021 0.1159 1.0000 Uiso R . . .
H251 H 0.2621 0.3828 0.2350 0.1459 0.646(12) Uiso R P 3 1
H252 H 0.2830 0.4446 0.1936 0.1458 0.646(12) Uiso R P 3 1
H253 H 0.1961 0.4156 0.2128 0.1460 0.646(12) Uiso R P 3 1
H241 H 0.3655 0.4704 0.3468 0.1590 0.646(12) Uiso R P 3 1
H242 H 0.3940 0.5835 0.4157 0.1590 0.646(12) Uiso R P 3 1
H243 H 0.3959 0.5401 0.3092 0.1589 0.646(12) Uiso R P 3 1
H131 H 0.4647 0.2516 0.0698 0.0929 1.0000 Uiso R . . .
H132 H 0.5387 0.3389 0.0913 0.0931 1.0000 Uiso R . . .
H133 H 0.4997 0.2589 -0.0070 0.0930 1.0000 Uiso R . . .
H141 H 0.3126 0.2437 0.0497 0.0950 1.0000 Uiso R . . .
H142 H 0.3333 0.1987 -0.0439 0.0950 1.0000 Uiso R . . .
H143 H 0.2863 0.2681 -0.0175 0.0951 1.0000 Uiso R . . .
H1501 H 0.5696 0.6164 0.3169 0.0679 0.497(10) Uiso R P 2 1
H1502 H 0.5054 0.5653 0.2284 0.0679 0.497(10) Uiso R P 2 1
H1503 H 0.5418 0.5078 0.2539 0.0680 0.497(10) Uiso R P 2 1
H1601 H 0.6349 0.7301 0.2895 0.0670 0.497(10) Uiso R P 2 1
H1602 H 0.6980 0.7226 0.2107 0.0671 0.497(10) Uiso R P 2 1
H1603 H 0.5902 0.6766 0.1763 0.0670 0.497(10) Uiso R P 2 1
H1511 H 0.6266 0.6160 0.3172 0.0900 0.503(10) Uiso R P 2 2
H1512 H 0.6158 0.5185 0.2344 0.0901 0.503(10) Uiso R P 2 2
H1513 H 0.5408 0.5364 0.2757 0.0900 0.503(10) Uiso R P 2 2
H1611 H 0.6821 0.7433 0.2779 0.1070 0.503(10) Uiso R P 2 2
H1612 H 0.6788 0.6961 0.1701 0.1070 0.503(10) Uiso R P 2 2
H1613 H 0.7078 0.6505 0.2224 0.1069 0.503(10) Uiso R P 2 2
H244 H 0.4011 0.4931 0.3231 0.1590 0.354(12) Uiso R P 3 2
H245 H 0.4053 0.6018 0.4003 0.1590 0.354(12) Uiso . P 3 2
H246 H 0.3331 0.5083 0.3812 0.1590 0.354(12) Uiso . P 3 2
H271 H 0.1085 0.5942 0.1396 0.1474 0.919(13) Uiso R P 4 1
H272 H 0.0313 0.5369 0.1545 0.1474 0.919(13) Uiso R P 4 1
H273 H 0.1169 0.5527 0.1973 0.1474 0.919(13) Uiso R P 4 1
H261 H 0.1989 0.7426 0.2735 0.1761 0.919(13) Uiso R P 4 1
H262 H 0.1779 0.7730 0.3660 0.1761 0.919(13) Uiso R P 4 1
H263 H 0.1941 0.6805 0.3128 0.1761 0.919(13) Uiso R P 4 1
H274 H 0.1280 0.5658 0.1507 0.1474 0.081(13) Uiso R P 4 2
H275 H 0.0611 0.6245 0.1765 0.1474 0.081(13) Uiso . P 4 2
H276 H 0.0316 0.5270 0.1656 0.1474 0.081(13) Uiso . P 4 2
H264 H 0.2184 0.7142 0.2845 0.1761 0.081(13) Uiso R P 4 2
H265 H 0.1454 0.7557 0.2925 0.1761 0.081(13) Uiso . P 4 2
H266 H 0.1855 0.7665 0.3776 0.1761 0.081(13) Uiso . P 4 2
H211 H 1.0613 0.5136 0.3731 0.2861 1.0000 Uiso R . . .
H212 H 1.0814 0.4374 0.3807 0.2861 1.0000 Uiso R . . .
H213 H 1.0424 0.5005 0.4516 0.2861 1.0000 Uiso R . . .
H254 H 0.2781 0.3880 0.2064 0.1172 0.354(12) Uiso R P 3 2
H255 H 0.2186 0.4262 0.2754 0.1172 0.354(12) Uiso . P 3 2
H256 H 0.2045 0.4252 0.1884 0.1172 0.354(12) Uiso . P 3 2
H221 H 0.8851 0.3955 0.0695 0.2180 0.143(13) Uiso R P 6 1
H222 H 0.8102 0.3042 0.0301 0.2180 0.143(13) Uiso R P 6 1
H223 H 0.7986 0.3960 0.0510 0.2180 0.143(13) Uiso R P 6 1
H231 H 0.8306 0.5464 0.2599 0.2190 0.143(13) Uiso R P 6 1
H232 H 0.8837 0.5316 0.1890 0.2190 0.143(13) Uiso R P 6 1
H233 H 0.7912 0.5087 0.1633 0.2190 0.143(13) Uiso R P 6 1
H224 H 0.8441 0.4022 0.0394 0.2180 0.857(13) Uiso R P 6 2
H225 H 0.8838 0.3818 0.1084 0.2180 0.857(13) Uiso . P 6 2
H226 H 0.8143 0.3034 0.0281 0.2180 0.857(13) Uiso . P 6 2
H234 H 0.8465 0.5431 0.1716 0.2190 0.857(13) Uiso R P 6 2
H235 H 0.8918 0.5048 0.2248 0.2190 0.857(13) Uiso . P 6 2
H236 H 0.8305 0.5538 0.2652 0.2190 0.857(13) Uiso . P 6 2
H321 H 0.8122 0.6005 0.1166 0.2462 0.637(15) Uiso R P 5 1
H322 H 0.8105 0.6996 0.1505 0.2462 0.637(15) Uiso R P 5 1
H323 H 0.8026 0.6320 0.0505 0.2462 0.637(15) Uiso R P 5 1
H331 H 0.9719 0.8162 0.1028 0.2268 0.637(15) Uiso R P 5 1
H332 H 0.8947 0.8141 0.1433 0.2268 0.637(15) Uiso R P 5 1
H333 H 0.8868 0.7465 0.0432 0.2268 0.637(15) Uiso R P 5 1
H324 H 0.7973 0.5885 0.0886 0.2462 0.363(15) Uiso R P 5 2
H325 H 0.8643 0.6817 0.1623 0.2462 0.363(15) Uiso . P 5 2
H326 H 0.7928 0.6855 0.1128 0.2462 0.363(15) Uiso . P 5 2
H334 H 0.9570 0.8043 0.0747 0.2268 0.363(15) Uiso R P 5 2
H335 H 0.9472 0.7927 0.1551 0.2268 0.363(15) Uiso . P 5 2
H336 H 0.8756 0.7965 0.1056 0.2268 0.363(15) Uiso . P 5 2
H2211 H 0.9561 0.2859 0.1931 0.2898 1.0000 Uiso R . . .
H2212 H 1.0319 0.3159 0.2620 0.2898 1.0000 Uiso R . . .
H2213 H 1.0267 0.3804 0.2278 0.2898 1.0000 Uiso R . . .
H171 H 0.5349 0.2520 -0.2325 0.1384 1.0000 Uiso R . . .
H172 H 0.6161 0.3180 -0.2331 0.1384 1.0000 Uiso R . . .
H173 H 0.6170 0.2437 -0.2104 0.1384 1.0000 Uiso R . . .
H161 H 0.7375 0.4251 -0.0604 0.1585 1.0000 Uiso R . . .
H162 H 0.7062 0.3946 -0.1570 0.1585 1.0000 Uiso R . . .
H163 H 0.7071 0.3203 -0.1343 0.1585 1.0000 Uiso R . . .
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'
Co -2.3653 3.6143 12.2841 4.2791 7.3409 0.2784 4.0034 13.5359 2.3488 71.1692
1.0118 '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 . 110.6 no
S1 . C1 H12 . 108.7 no
H11 . C1 H12 . 108.8 no
S1 . C1 H13 . 109.7 no
H11 . C1 H13 . 109.8 no
H12 . C1 H13 . 109.0 no
S1 . C2 H21 . 111.4 no
S1 . C2 H22 . 110.0 no
H21 . C2 H22 . 109.9 no
S1 . C2 H23 . 106.1 no
H21 . C2 H23 . 109.8 no
H22 . C2 H23 . 109.5 no
S2 . C3 H31 . 109.4 no
S2 . C3 H32 . 109.7 no
H31 . C3 H32 . 110.0 no
S2 . C3 H33 . 108.2 no
H31 . C3 H33 . 109.6 no
H32 . C3 H33 . 109.8 no
O35 . S200 C200 . 105.19(7) yes
O35 . S200 C201 . 105.18(7) yes
C200 . S200 C201 . 95.67(7) yes
S3 . C5 H51 . 110.2 no
S3 . C5 H52 . 109.7 no
H51 . C5 H52 . 109.1 no
S3 . C5 H53 . 109.5 no
H51 . C5 H53 . 109.0 no
H52 . C5 H53 . 109.4 no
S3 . C6 H61 . 108.9 no
S3 . C6 H62 . 109.8 no
H61 . C6 H62 . 109.9 no
S3 . C6 H63 . 108.4 no
H61 . C6 H63 . 110.5 no
H62 . C6 H63 . 109.4 no
S4 . C7 H71 . 110.8 no
S4 . C7 H72 . 107.4 no
H71 . C7 H72 . 109.7 no
S4 . C7 H73 . 109.5 no
H71 . C7 H73 . 110.8 no
H72 . C7 H73 . 108.6 no
S4 . C8 H81 . 109.8 no
S4 . C8 H82 . 107.3 no
H81 . C8 H82 . 109.7 no
S4 . C8 H83 . 111.3 no
H81 . C8 H83 . 109.0 no
H82 . C8 H83 . 109.7 no
S5 . C9 H91 . 109.9 no
S5 . C9 H92 . 111.4 no
H91 . C9 H92 . 110.3 no
S5 . C9 H93 . 105.4 no
H91 . C9 H93 . 109.6 no
H92 . C9 H93 . 110.2 no
S5 . C10 H101 . 108.2 no
S5 . C10 H102 . 111.4 no
H101 . C10 H102 . 109.1 no
S5 . C10 H103 . 110.3 no
H101 . C10 H103 . 109.2 no
H102 . C10 H103 . 108.7 no
S6 . C11 H111 . 108.2 no
S6 . C11 H112 . 109.1 no
H111 . C11 H112 . 110.2 no
S6 . C11 H113 . 111.0 no
H111 . C11 H113 . 109.7 no
H112 . C11 H113 . 108.7 no
S6 . C12 H121 . 108.9 no
S6 . C12 H122 . 107.2 no
H121 . C12 H122 . 110.6 no
S6 . C12 H123 . 110.1 no
H121 . C12 H123 . 109.8 no
H122 . C12 H123 . 110.3 no
S7 . C13 H131 . 109.4 no
S7 . C13 H132 . 108.9 no
H131 . C13 H132 . 108.9 no
S7 . C13 H133 . 110.6 no
H131 . C13 H133 . 109.3 no
H132 . C13 H133 . 109.6 no
S7 . C14 H141 . 107.5 no
S7 . C14 H142 . 111.2 no
H141 . C14 H142 . 109.2 no
S7 . C14 H143 . 110.6 no
H141 . C14 H143 . 108.6 no
H142 . C14 H143 . 109.7 no
S9 . C17 H171 . 109.5 no
S9 . C17 H172 . 109.5 no
H171 . C17 H172 . 109.5 no
S9 . C17 H173 . 109.4 no
H171 . C17 H173 . 109.5 no
H172 . C17 H173 . 109.5 no
S13 . C19 H191 . 112.1 no
S13 . C19 H192 . 104.7 no
H191 . C19 H192 . 109.4 no
S13 . C19 H193 . 111.3 no
H191 . C19 H193 . 110.2 no
H192 . C19 H193 . 108.9 no
S13 . C20 H201 . 114.4 no
S13 . C20 H202 . 104.1 no
H201 . C20 H202 . 109.5 no
S13 . C20 H203 . 110.7 no
H201 . C20 H203 . 109.2 no
H202 . C20 H203 . 108.8 no
S11 . C21 H211 . 107.4 no
S11 . C21 H212 . 109.5 no
H211 . C21 H212 . 109.5 no
S11 . C21 H213 . 111.3 no
H211 . C21 H213 . 109.5 no
H212 . C21 H213 . 109.6 no
S14 . C24 H241 . 112.7 no
S14 . C24 H242 . 106.1 no
H241 . C24 H242 . 110.9 no
S14 . C24 H243 . 105.2 no
H241 . C24 H243 . 109.7 no
H242 . C24 H243 . 112.1 no
S24 . C24 H244 . 108.7 no
S24 . C24 H245 . 99.5 no
H244 . C24 H245 . 110.7 no
S24 . C24 H246 . 112.2 no
H244 . C24 H246 . 115.0 no
H245 . C24 H246 . 109.5 no
S14 . C25 H251 . 115.3 no
S14 . C25 H252 . 111.6 no
H251 . C25 H252 . 108.3 no
S14 . C25 H253 . 102.7 no
H251 . C25 H253 . 109.5 no
H252 . C25 H253 . 109.2 no
S24 . C25 H254 . 114.0 no
S24 . C25 H255 . 110.0 no
H254 . C25 H255 . 115.8 no
S24 . C25 H256 . 105.5 no
H254 . C25 H256 . 113.4 no
H255 . C25 H256 . 96.3 no
S15 . C26 H261 . 116.7 no
S15 . C26 H262 . 104.1 no
H261 . C26 H262 . 109.7 no
S15 . C26 H263 . 107.2 no
H261 . C26 H263 . 109.3 no
H262 . C26 H263 . 109.5 no
S25 . C26 H264 . 105.7 no
S25 . C26 H265 . 119.1 no
H264 . C26 H265 . 114.2 no
S25 . C26 H266 . 106.3 no
H264 . C26 H266 . 112.9 no
H265 . C26 H266 . 98.4 no
C2 . S1 C1 . 99.0(10) yes
C2 . S1 O34 . 103.2(7) yes
C1 . S1 O34 . 104.6(7) yes
C3 . S2 O35 . 105.19(7) yes
C3 . S2 C4 . 95.68(7) yes
O35 . S2 C4 . 105.19(7) yes
C5 . S3 C6 . 100.7(7) yes
C5 . S3 O36 . 103.3(6) yes
C6 . S3 O36 . 102.5(6) yes
C8 . S4 C7 . 99.4(6) yes
C8 . S4 O37 . 104.6(5) yes
C7 . S4 O37 . 102.3(6) yes
C9 . S5 C10 . 97.5(8) yes
C9 . S5 O38 . 101.8(7) yes
C10 . S5 O38 . 104.7(6) yes
C11 . S6 C12 . 96.3(10) yes
C11 . S6 O39 . 100.3(7) yes
C12 . S6 O39 . 106.9(6) yes
C14 . S7 C13 . 99.3(7) yes
C14 . S7 O40 . 102.6(7) yes
C13 . S7 O40 . 105.4(8) yes
C17 . S9 O42 . 110.01(7) yes
C17 . S9 C16 . 73.00(7) yes
O42 . S9 C16 . 110.02(7) yes
C21 . S11 O48 . 107.10(7) yes
C21 . S11 C221 . 88.61(7) yes
O48 . S11 C221 . 107.08(7) yes
O46 . S250 C32 . 107.08(5) yes
O46 . S250 C33 . 107.07(5) yes
C32 . S250 C33 . 88.58(5) yes
C20 . S13 C19 . 88.66(7) yes
C20 . S13 O43 . 107.10(7) yes
C19 . S13 O43 . 107.11(7) yes
C25 . S14 C24 . 88.60(5) yes
C25 . S14 O450 . 107.09(5) yes
C24 . S14 O450 . 107.11(5) yes
C26 . S15 C27 . 88.62(5) yes
C26 . S15 O44 . 107.09(5) yes
C27 . S15 O44 . 107.09(5) yes
V1 . O1 V2 . 104.4(3) yes
V1 . O1 Bi1 . 115.2(4) yes
V2 . O1 Bi1 . 118.2(3) yes
V3 . O2 V4 . 102.7(4) yes
V3 . O2 Bi1 . 113.3(3) yes
V4 . O2 Bi1 . 120.3(3) yes
V5 . O3 V6 . 103.3(4) yes
V5 . O3 Bi1 . 116.4(4) yes
V6 . O3 Bi1 . 118.7(3) yes
V1 . O4 V6 . 141.2(4) yes
V4 . O5 V5 . 140.9(5) yes
V2 . O6 V3 . 142.6(4) yes
V5 . O7 V6 . 98.3(3) yes
V5 . O7 V11 . 103.3(3) yes
V6 . O7 V11 . 137.7(4) yes
V1 . O8 V2 . 100.7(3) yes
V1 . O8 V7 . 102.2(3) yes
V2 . O8 V7 . 136.2(4) yes
V2 . O9 V8 . 130.5(4) yes
V4 . O10 V10 . 132.3(4) yes
V3 . O11 V4 . 98.8(4) yes
V3 . O11 V9 . 102.9(3) yes
V4 . O11 V9 . 137.7(4) yes
V3 . O12 V8 . 138.2(4) yes
V3 . O12 V9 . 102.0(3) yes
V8 . O12 V9 . 99.3(3) yes
V5 . O13 V10 . 137.6(4) yes
V5 . O13 V11 . 103.3(3) yes
V10 . O13 V11 . 98.4(3) yes
V1 . O14 V7 . 102.4(3) yes
V1 . O14 V12 . 136.7(4) yes
V7 . O14 V12 . 98.5(3) yes
V6 . O15 V12 . 131.1(4) yes
V7 . O17 V8 . 142.4(4) yes
V9 . O18 V10 . 141.5(4) yes
V7 . O19 V12 . 104.7(3) yes
V7 . O19 Bi2 . 116.6(3) yes
V12 . O19 Bi2 . 116.0(3) yes
V11 . O20 V12 . 141.1(4) yes
V10 . O21 V11 . 104.0(4) yes
V10 . O21 Bi2 . 119.7(3) yes
V11 . O21 Bi2 . 111.0(3) yes
V8 . O30 V9 . 103.2(3) yes
V8 . O30 Bi2 . 119.6(3) yes
V9 . O30 Bi2 . 119.5(3) yes
S1 . O34 Bi1 . 121.5(5) yes
S2 . O35 Bi1 . 131.8(5) yes
S200 . O35 Bi1 . 128.0(5) yes
S3 . O36 Bi1 . 125.1(5) yes
S4 . O37 Bi2 . 119.8(4) yes
S5 . O38 Bi2 . 121.2(4) yes
S6 . O39 Bi2 . 138.7(5) yes
S7 . O40 Co1 . 118.8(5) yes
S9 . O42 Co1 . 122.3(6) yes
S15 . C27 H271 . 119.7 no
S15 . C27 H272 . 99.3 no
H271 . C27 H272 . 109.3 no
S15 . C27 H273 . 108.9 no
H271 . C27 H273 . 109.4 no
H272 . C27 H273 . 109.6 no
S25 . C27 H274 . 109.4 no
S25 . C27 H275 . 110.7 no
H274 . C27 H275 . 119.6 no
S25 . C27 H276 . 97.7 no
H274 . C27 H276 . 119.7 no
H275 . C27 H276 . 97.3 no
S101 . C22 H221 . 107.0 no
S101 . C22 H222 . 112.0 no
H221 . C22 H222 . 109.2 no
S101 . C22 H223 . 109.5 no
H221 . C22 H223 . 109.6 no
H222 . C22 H223 . 109.5 no
S100 . C22 H224 . 109.4 no
S100 . C22 H225 . 114.9 no
H224 . C22 H225 . 108.0 no
S100 . C22 H226 . 115.6 no
H224 . C22 H226 . 109.5 no
H225 . C22 H226 . 99.0 no
O42 2_665 Co1 O42 . 179.995 yes
O42 2_665 Co1 O41 2_665 85.9(4) yes
O42 . Co1 O41 2_665 94.1(4) yes
O42 2_665 Co1 O40 2_665 88.9(5) yes
O42 . Co1 O40 2_665 91.1(5) yes
O41 2_665 Co1 O40 2_665 88.3(4) yes
O42 2_665 Co1 O40 . 91.1(5) yes
O42 . Co1 O40 . 88.9(5) yes
O41 2_665 Co1 O40 . 91.7(4) yes
O40 2_665 Co1 O40 . 179.994 yes
O42 2_665 Co1 S80 2_665 114.5(4) yes
O42 . Co1 S80 2_665 65.5(4) yes
O41 2_665 Co1 S80 2_665 32.2(2) yes
O40 2_665 Co1 S80 2_665 102.9(3) yes
O40 . Co1 S80 2_665 77.1(3) yes
O42 2_665 Co1 O41 . 94.1(4) yes
O42 . Co1 O41 . 85.9(4) yes
O41 2_665 Co1 O41 . 179.995 yes
O40 2_665 Co1 O41 . 91.7(4) yes
O40 . Co1 O41 . 88.3(4) yes
O42 2_665 Co1 S80 . 65.5(4) yes
O42 . Co1 S80 . 114.5(4) yes
O41 2_665 Co1 S80 . 147.8(2) yes
O40 2_665 Co1 S80 . 77.1(3) yes
O40 . Co1 S80 . 102.9(3) yes
S80 2_665 Co1 O41 . 147.8(2) yes
S80 2_665 Co1 S80 . 179.996 yes
O41 . Co1 S80 . 32.2(2) yes
O8 . V1 O14 . 77.1(3) yes
O8 . V1 O1 . 77.6(3) yes
O14 . V1 O1 . 142.5(3) yes
O8 . V1 O4 . 150.7(3) yes
O14 . V1 O4 . 94.1(3) yes
O1 . V1 O4 . 94.7(3) yes
O8 . V1 O22 . 104.5(4) yes
O14 . V1 O22 . 105.2(4) yes
O1 . V1 O22 . 107.6(4) yes
O4 . V1 O22 . 104.8(4) yes
O8 . V1 V2 . 38.96(19) yes
O14 . V1 V2 . 111.1(2) yes
O1 . V1 V2 . 38.7(2) yes
O4 . V1 V2 . 127.1(3) yes
O22 . V1 V2 . 111.7(3) yes
O8 . V1 V6 . 133.8(2) yes
O14 . V1 V6 . 77.0(2) yes
O1 . V1 V6 . 102.0(2) yes
O4 . V1 V6 . 19.9(2) yes
O22 . V1 V6 . 118.9(3) yes
O8 . V1 V7 . 38.1(2) yes
O14 . V1 V7 . 39.6(2) yes
O1 . V1 V7 . 108.5(2) yes
O4 . V1 V7 . 124.5(2) yes
O22 . V1 V7 . 114.3(3) yes
V2 . V1 V6 . 124.42(7) yes
V2 . V1 V7 . 72.22(6) yes
V6 . V1 V7 . 104.67(6) yes
V1 . V2 O1 . 37.0(2) yes
V1 . V2 O8 . 40.39(19) yes
O1 . V2 O8 . 77.3(3) yes
V1 . V2 O6 . 116.4(3) yes
O1 . V2 O6 . 87.7(3) yes
O8 . V2 O6 . 141.2(3) yes
V1 . V2 O9 . 125.7(2) yes
O1 . V2 O9 . 154.1(3) yes
O8 . V2 O9 . 89.3(3) yes
O6 . V2 O9 . 89.3(3) yes
V1 . V2 O23 . 111.4(3) yes
O1 . V2 O23 . 102.4(4) yes
O8 . V2 O23 . 109.6(4) yes
O6 . V2 O23 . 108.4(4) yes
O9 . V2 O23 . 102.9(4) yes
V1 . V2 V8 . 108.23(7) yes
O1 . V2 V8 . 129.5(2) yes
O8 . V2 V8 . 80.8(2) yes
O6 . V2 V8 . 81.9(2) yes
O9 . V2 V8 . 24.9(2) yes
V1 . V2 Bi1 . 63.35(4) yes
O1 . V2 Bi1 . 34.0(2) yes
O8 . V2 Bi1 . 100.1(2) yes
O6 . V2 Bi1 . 54.7(2) yes
O9 . V2 Bi1 . 131.6(2) yes
O23 . V2 V8 . 127.8(3) yes
O23 . V2 Bi1 . 117.6(3) yes
V8 . V2 Bi1 . 109.90(5) yes
O11 . V3 O12 . 77.4(3) yes
O11 . V3 O2 . 79.6(3) yes
O12 . V3 O2 . 143.6(3) yes
O11 . V3 O6 . 149.6(3) yes
O12 . V3 O6 . 93.0(3) yes
O2 . V3 O6 . 92.7(4) yes
O11 . V3 O24 . 103.7(4) yes
O12 . V3 O24 . 105.0(4) yes
O2 . V3 O24 . 107.7(4) yes
O6 . V3 O24 . 106.7(4) yes
O11 . V3 V4 . 40.1(2) yes
O12 . V3 V4 . 112.8(2) yes
O2 . V3 V4 . 39.5(2) yes
O6 . V3 V4 . 126.2(3) yes
O24 . V3 V4 . 110.4(3) yes
O11 . V3 V9 . 38.0(2) yes
O12 . V3 V9 . 40.0(2) yes
O2 . V3 V9 . 110.0(2) yes
O6 . V3 V9 . 123.5(2) yes
O24 . V3 V9 . 113.6(4) yes
O11 . V3 Bi1 . 105.1(2) yes
O12 . V3 Bi1 . 124.2(2) yes
O2 . V3 Bi1 . 38.5(2) yes
O6 . V3 Bi1 . 56.7(3) yes
O24 . V3 Bi1 . 126.9(4) yes
V4 . V3 V9 . 73.44(7) yes
V4 . V3 Bi1 . 70.02(6) yes
V9 . V3 Bi1 . 116.60(6) yes
V3 . V4 O2 . 37.8(2) yes
V3 . V4 O11 . 41.2(2) yes
O2 . V4 O11 . 78.9(3) yes
V3 . V4 O5 . 118.3(2) yes
O2 . V4 O5 . 88.6(3) yes
O11 . V4 O5 . 141.4(3) yes
V3 . V4 O10 . 125.1(3) yes
O2 . V4 O10 . 154.0(3) yes
O11 . V4 O10 . 87.3(3) yes
O5 . V4 O10 . 88.6(3) yes
V3 . V4 O25 . 110.7(3) yes
O2 . V4 O25 . 102.9(4) yes
O11 . V4 O25 . 109.4(4) yes
O5 . V4 O25 . 108.9(5) yes
O10 . V4 O25 . 102.5(4) yes
V3 . V4 V10 . 108.95(7) yes
O2 . V4 V10 . 130.6(2) yes
O11 . V4 V10 . 79.5(2) yes
O5 . V4 V10 . 81.5(2) yes
O10 . V4 V10 . 23.7(2) yes
O25 . V4 V10 . 126.2(3) yes
O7 . V5 O13 . 75.9(3) yes
O7 . V5 O3 . 79.1(3) yes
O13 . V5 O3 . 142.4(3) yes
O7 . V5 O5 . 150.8(3) yes
O13 . V5 O5 . 93.6(3) yes
O3 . V5 O5 . 94.7(4) yes
O7 . V5 O26 . 103.3(4) yes
O13 . V5 O26 . 105.9(4) yes
O3 . V5 O26 . 107.0(4) yes
O5 . V5 O26 . 105.9(4) yes
O7 . V5 V6 . 39.6(2) yes
O13 . V5 V6 . 111.3(2) yes
O3 . V5 V6 . 39.5(2) yes
O5 . V5 V6 . 128.7(3) yes
O26 . V5 V6 . 108.9(3) yes
O7 . V5 Bi1 . 103.5(2) yes
O13 . V5 Bi1 . 125.4(2) yes
O3 . V5 Bi1 . 36.9(2) yes
O5 . V5 Bi1 . 60.3(3) yes
O26 . V5 Bi1 . 126.3(3) yes
V6 . V5 Bi1 . 68.84(5) yes
V5 . V6 O3 . 37.2(2) yes
V5 . V6 O7 . 42.1(2) yes
O3 . V6 O7 . 79.3(3) yes
V5 . V6 O4 . 118.1(3) yes
O3 . V6 O4 . 87.7(3) yes
O7 . V6 O4 . 142.7(3) yes
V5 . V6 O15 . 127.5(2) yes
O3 . V6 O15 . 154.4(3) yes
O7 . V6 O15 . 88.9(3) yes
O4 . V6 O15 . 88.2(3) yes
V5 . V6 V1 . 115.20(7) yes
O3 . V6 V1 . 93.8(2) yes
O7 . V6 V1 . 126.9(2) yes
O4 . V6 V1 . 18.9(2) yes
O15 . V6 V1 . 75.2(2) yes
V5 . V6 O27 . 108.9(3) yes
O3 . V6 O27 . 101.3(4) yes
O7 . V6 O27 . 109.3(4) yes
O4 . V6 O27 . 107.5(4) yes
O15 . V6 O27 . 104.0(4) yes
V1 . V6 O27 . 123.6(3) yes
V1 . V7 O14 . 38.0(2) yes
V1 . V7 O8 . 39.8(2) yes
O14 . V7 O8 . 77.2(3) yes
V1 . V7 O19 . 109.2(2) yes
O14 . V7 O19 . 78.7(3) yes
O8 . V7 O19 . 142.8(3) yes
V1 . V7 O17 . 123.5(3) yes
O14 . V7 O17 . 149.3(3) yes
O8 . V7 O17 . 93.5(3) yes
O19 . V7 O17 . 93.0(3) yes
V1 . V7 O16 . 115.0(3) yes
O14 . V7 O16 . 104.5(3) yes
O8 . V7 O16 . 106.3(4) yes
O19 . V7 O16 . 106.9(4) yes
O17 . V7 O16 . 106.2(4) yes
V1 . V7 V12 . 73.16(6) yes
O14 . V7 V12 . 40.2(2) yes
O8 . V7 V12 . 112.1(2) yes
O19 . V7 V12 . 38.6(2) yes
O17 . V7 V12 . 125.0(3) yes
V1 . V7 Bi2 . 115.82(6) yes
O14 . V7 Bi2 . 103.1(2) yes
O8 . V7 Bi2 . 125.3(2) yes
O19 . V7 Bi2 . 36.7(2) yes
O17 . V7 Bi2 . 58.6(2) yes
O16 . V7 V12 . 111.3(3) yes
O16 . V7 Bi2 . 125.4(3) yes
V12 . V7 Bi2 . 67.06(5) yes
O30 . V8 O12 . 78.9(3) yes
O30 . V8 O17 . 90.3(3) yes
O12 . V8 O17 . 143.6(3) yes
O30 . V8 O9 . 153.6(3) yes
O12 . V8 O9 . 87.1(3) yes
O17 . V8 O9 . 87.9(3) yes
O30 . V8 V2 . 129.4(2) yes
O12 . V8 V2 . 79.7(2) yes
O17 . V8 V2 . 80.9(2) yes
O9 . V8 V2 . 24.6(2) yes
O30 . V8 O31 . 101.3(4) yes
O12 . V8 O31 . 107.9(4) yes
O17 . V8 O31 . 108.3(4) yes
O9 . V8 O31 . 104.2(4) yes
V2 . V8 O31 . 128.8(3) yes
O30 . V8 V9 . 37.6(2) yes
O12 . V8 V9 . 41.3(2) yes
O17 . V8 V9 . 121.0(3) yes
O9 . V8 V9 . 125.4(2) yes
V2 . V8 V9 . 109.34(7) yes
O30 . V8 Bi2 . 33.17(19) yes
O12 . V8 Bi2 . 102.0(2) yes
O17 . V8 Bi2 . 57.8(2) yes
O9 . V8 Bi2 . 133.2(2) yes
V2 . V8 Bi2 . 111.44(5) yes
O31 . V8 V9 . 107.6(3) yes
O31 . V8 Bi2 . 115.7(3) yes
V9 . V8 Bi2 . 64.86(5) yes
V8 . V9 O12 . 39.4(2) yes
V8 . V9 V3 . 72.97(6) yes
O12 . V9 V3 . 38.0(2) yes
V8 . V9 O11 . 111.5(2) yes
O12 . V9 O11 . 76.6(3) yes
V3 . V9 O11 . 39.1(2) yes
V8 . V9 O30 . 39.2(2) yes
O12 . V9 O30 . 78.6(3) yes
V3 . V9 O30 . 108.6(2) yes
O11 . V9 O30 . 141.3(3) yes
V8 . V9 O18 . 128.7(3) yes
O12 . V9 O18 . 151.3(3) yes
V3 . V9 O18 . 124.0(2) yes
O11 . V9 O18 . 93.4(3) yes
O30 . V9 O18 . 94.4(3) yes
V8 . V9 O29 . 107.9(3) yes
O12 . V9 O29 . 102.4(4) yes
V3 . V9 O29 . 113.8(3) yes
O11 . V9 O29 . 107.0(4) yes
O30 . V9 O29 . 107.1(4) yes
V8 . V9 V10 . 125.45(7) yes
O12 . V9 V10 . 133.7(2) yes
V3 . V9 V10 . 104.20(7) yes
O11 . V9 V10 . 76.6(2) yes
O30 . V9 V10 . 100.6(2) yes
O18 . V9 O29 . 106.3(4) yes
O18 . V9 V10 . 19.9(2) yes
O29 . V9 V10 . 121.4(3) yes
O21 . V10 O13 . 78.8(3) yes
O21 . V10 O18 . 88.5(3) yes
O13 . V10 O18 . 141.3(3) yes
O21 . V10 O10 . 154.9(3) yes
O13 . V10 O10 . 88.5(3) yes
O18 . V10 O10 . 88.1(3) yes
O21 . V10 V4 . 131.2(2) yes
O13 . V10 V4 . 80.2(2) yes
O18 . V10 V4 . 81.2(2) yes
O10 . V10 V4 . 23.9(2) yes
O21 . V10 V9 . 94.0(2) yes
O13 . V10 V9 . 125.5(2) yes
O18 . V10 V9 . 18.6(2) yes
O10 . V10 V9 . 75.8(2) yes
V4 . V10 V9 . 64.49(6) yes
O21 . V10 O32 . 102.5(4) yes
O13 . V10 O32 . 109.3(4) yes
O18 . V10 O32 . 109.1(4) yes
O10 . V10 O32 . 102.1(4) yes
V4 . V10 O32 . 126.0(3) yes
O21 . V10 V11 . 36.8(2) yes
O13 . V10 V11 . 42.0(2) yes
O18 . V10 V11 . 116.8(2) yes
O10 . V10 V11 . 126.6(3) yes
V4 . V10 V11 . 109.61(7) yes
V9 . V10 O32 . 124.8(3) yes
V9 . V10 V11 . 113.05(7) yes
O32 . V10 V11 . 111.2(3) yes
V10 . V11 O13 . 39.6(2) yes
V10 . V11 O7 . 111.4(2) yes
O13 . V11 O7 . 76.0(3) yes
V10 . V11 O21 . 39.1(2) yes
O13 . V11 O21 . 78.7(3) yes
O7 . V11 O21 . 144.0(3) yes
V10 . V11 O20 . 127.2(2) yes
O13 . V11 O20 . 149.9(3) yes
O7 . V11 O20 . 94.3(3) yes
O21 . V11 O20 . 94.9(3) yes
V10 . V11 O33 . 110.8(3) yes
O13 . V11 O33 . 104.9(4) yes
O7 . V11 O33 . 105.3(4) yes
O21 . V11 O33 . 105.7(4) yes
O20 . V11 O33 . 105.1(4) yes
V10 . V11 Bi2 . 71.40(5) yes
O13 . V11 Bi2 . 106.1(2) yes
O7 . V11 Bi2 . 125.3(2) yes
O21 . V11 Bi2 . 41.0(2) yes
O20 . V11 Bi2 . 56.4(2) yes
O33 . V11 Bi2 . 125.3(3) yes
V7 . V12 O14 . 41.3(2) yes
V7 . V12 O19 . 36.7(2) yes
O14 . V12 O19 . 78.0(3) yes
V7 . V12 O20 . 118.3(2) yes
O14 . V12 O20 . 142.3(3) yes
O19 . V12 O20 . 89.8(3) yes
V7 . V12 O15 . 124.6(2) yes
O14 . V12 O15 . 86.6(3) yes
O19 . V12 O15 . 154.6(3) yes
O20 . V12 O15 . 90.4(3) yes
V7 . V12 O28 . 109.9(3) yes
O14 . V12 O28 . 107.8(4) yes
O19 . V12 O28 . 102.1(4) yes
O20 . V12 O28 . 109.6(4) yes
O15 . V12 O28 . 101.7(4) yes
O35 . Bi1 O2 . 89.0(3) yes
O35 . Bi1 O3 . 82.4(3) yes
O2 . Bi1 O3 . 107.2(2) yes
O35 . Bi1 O1 . 149.3(2) yes
O2 . Bi1 O1 . 112.2(2) yes
O3 . Bi1 O1 . 110.3(3) yes
O35 . Bi1 O34 . 74.9(3) yes
O2 . Bi1 O34 . 158.0(3) yes
O3 . Bi1 O34 . 85.7(3) yes
O1 . Bi1 O34 . 78.2(3) yes
O35 . Bi1 O36 . 76.5(3) yes
O2 . Bi1 O36 . 81.5(3) yes
O3 . Bi1 O36 . 157.1(3) yes
O1 . Bi1 O36 . 84.6(3) yes
O34 . Bi1 O36 . 80.3(3) yes
O35 . Bi1 V3 . 114.9(2) yes
O2 . Bi1 V3 . 28.23(18) yes
O3 . Bi1 V3 . 119.44(17) yes
O1 . Bi1 V3 . 83.93(18) yes
O34 . Bi1 V3 . 153.2(2) yes
O35 . Bi1 V5 . 82.06(17) yes
O2 . Bi1 V5 . 80.59(17) yes
O3 . Bi1 V5 . 26.61(18) yes
O1 . Bi1 V5 . 121.99(18) yes
O34 . Bi1 V5 . 111.1(2) yes
O35 . Bi1 V2 . 154.56(19) yes
O2 . Bi1 V2 . 84.43(18) yes
O3 . Bi1 V2 . 123.03(17) yes
O1 . Bi1 V2 . 27.77(18) yes
O34 . Bi1 V2 . 103.7(2) yes
O36 . Bi1 V3 . 78.3(2) yes
O36 . Bi1 V5 . 152.2(2) yes
V3 . Bi1 V5 . 95.26(4) yes
O36 . Bi1 V2 . 78.2(2) yes
V3 . Bi1 V2 . 56.22(4) yes
V5 . Bi1 V2 . 120.75(4) yes
O39 . Bi2 O19 . 82.6(2) yes
O39 . Bi2 O38 . 75.5(3) yes
O19 . Bi2 O38 . 156.1(3) yes
O39 . Bi2 O30 . 149.6(3) yes
O19 . Bi2 O30 . 109.3(2) yes
O38 . Bi2 O30 . 86.0(3) yes
O39 . Bi2 O37 . 75.0(3) yes
O19 . Bi2 O37 . 85.3(2) yes
O38 . Bi2 O37 . 79.9(3) yes
O30 . Bi2 O37 . 78.2(3) yes
O39 . Bi2 O21 . 94.5(3) yes
O19 . Bi2 O21 . 111.3(2) yes
O38 . Bi2 O21 . 80.3(3) yes
O30 . Bi2 O21 . 106.2(2) yes
O37 . Bi2 O21 . 159.4(3) yes
O39 . Bi2 V11 . 90.4(2) yes
O19 . Bi2 V11 . 83.34(17) yes
O38 . Bi2 V11 . 106.1(2) yes
O30 . Bi2 V11 . 118.18(17) yes
O37 . Bi2 V11 . 162.54(19) yes
O39 . Bi2 V7 . 105.57(19) yes
O19 . Bi2 V7 . 26.75(17) yes
O38 . Bi2 V7 . 157.2(2) yes
O30 . Bi2 V7 . 82.57(17) yes
O37 . Bi2 V7 . 78.48(19) yes
O39 . Bi2 V8 . 144.6(2) yes
O19 . Bi2 V8 . 82.22(17) yes
O38 . Bi2 V8 . 110.43(19) yes
O30 . Bi2 V8 . 27.28(17) yes
O37 . Bi2 V8 . 71.98(19) yes
O21 . Bi2 V11 . 27.97(16) yes
O21 . Bi2 V7 . 121.82(17) yes
V11 . Bi2 V7 . 96.72(4) yes
O21 . Bi2 V8 . 120.90(16) yes
V11 . Bi2 V8 . 119.25(4) yes
V7 . Bi2 V8 . 55.48(4) yes
C25 . S24 C24 . 88.63(5) yes
C25 . S24 O451 . 107.09(5) yes
C24 . S24 O451 . 107.09(5) yes
S2 . C4 H41 . 110.1 no
S2 . C4 H42 . 108.7 no
H41 . C4 H42 . 109.8 no
S2 . C4 H43 . 109.6 no
H41 . C4 H43 . 109.2 no
H42 . C4 H43 . 109.5 no
S200 . C200 H2001 . 106.4 no
S200 . C200 H2002 . 105.9 no
H2001 . C200 H2002 . 112.9 no
S200 . C200 H2003 . 105.7 no
H2001 . C200 H2003 . 113.0 no
H2002 . C200 H2003 . 112.2 no
S200 . C201 H2011 . 108.8 no
S200 . C201 H2012 . 110.1 no
H2011 . C201 H2012 . 109.3 no
S200 . C201 H2013 . 110.3 no
H2011 . C201 H2013 . 109.1 no
H2012 . C201 H2013 . 109.3 no
Co1 . O41 S81 . 150.8(5) yes
Co1 . O41 S80 . 104.7(5) yes
O41 . S80 Co1 . 43.0(4) yes
O41 . S80 C151 . 97.28(7) yes
Co1 . S80 C151 . 132.0(5) yes
O41 . S80 C161 . 97.28(7) yes
Co1 . S80 C161 . 112.2(6) yes
C151 . S80 C161 . 95.78(7) yes
O41 . S81 C150 . 97.27(7) yes
O41 . S81 C160 . 97.30(7) yes
C150 . S81 C160 . 95.78(7) yes
S81 . C150 H1501 . 109.0 no
S81 . C150 H1502 . 111.0 no
H1501 . C150 H1502 . 109.5 no
S81 . C150 H1503 . 108.3 no
H1501 . C150 H1503 . 109.5 no
H1502 . C150 H1503 . 109.7 no
S80 . C151 H1511 . 109.5 no
S80 . C151 H1512 . 108.5 no
H1511 . C151 H1512 . 109.5 no
S80 . C151 H1513 . 110.5 no
H1511 . C151 H1513 . 109.4 no
H1512 . C151 H1513 . 109.5 no
S81 . C160 H1601 . 105.7 no
S81 . C160 H1602 . 108.4 no
H1601 . C160 H1602 . 112.7 no
S81 . C160 H1603 . 104.8 no
H1601 . C160 H1603 . 111.9 no
H1602 . C160 H1603 . 112.6 no
S80 . C161 H1611 . 111.9 no
S80 . C161 H1612 . 107.1 no
H1611 . C161 H1612 . 111.5 no
S80 . C161 H1613 . 104.4 no
H1611 . C161 H1613 . 111.1 no
H1612 . C161 H1613 . 110.6 no
C26 . S25 C27 . 88.59(5) yes
C26 . S25 O44 . 107.09(5) yes
C27 . S25 O44 . 107.08(5) yes
S11 . C221 H2211 . 109.5 no
S11 . C221 H2212 . 109.5 no
H2211 . C221 H2212 . 109.5 no
S11 . C221 H2213 . 109.4 no
H2211 . C221 H2213 . 109.5 no
H2212 . C221 H2213 . 109.5 no
O46 . S12 C32 . 107.08(5) yes
O46 . S12 C33 . 107.08(5) yes
C32 . S12 C33 . 88.58(5) yes
S250 . C32 H321 . 110.4 no
S250 . C32 H322 . 109.2 no
H321 . C32 H322 . 109.5 no
S250 . C32 H323 . 108.8 no
H321 . C32 H323 . 109.5 no
H322 . C32 H323 . 109.5 no
S12 . C32 H324 . 110.2 no
S12 . C32 H325 . 107.1 no
H324 . C32 H325 . 111.8 no
S12 . C32 H326 . 105.6 no
H324 . C32 H326 . 111.5 no
H325 . C32 H326 . 110.3 no
S250 . C33 H331 . 109.4 no
S250 . C33 H332 . 109.9 no
H331 . C33 H332 . 109.5 no
S250 . C33 H333 . 109.1 no
H331 . C33 H333 . 109.5 no
H332 . C33 H333 . 109.5 no
S12 . C33 H334 . 109.6 no
S12 . C33 H335 . 107.7 no
H334 . C33 H335 . 109.6 no
S12 . C33 H336 . 107.7 no
H334 . C33 H336 . 109.9 no
H335 . C33 H336 . 112.2 no
C22 . S100 O47 . 107.09(5) yes
C22 . S100 C23 . 88.60(5) yes
O47 . S100 C23 . 107.09(5) yes
C22 . S101 O47 . 107.09(5) yes
C22 . S101 C23 . 88.60(5) yes
O47 . S101 C23 . 107.09(5) yes
S101 . C23 H231 . 110.5 no
S101 . C23 H232 . 103.5 no
H231 . C23 H232 . 109.6 no
S101 . C23 H233 . 114.1 no
H231 . C23 H233 . 109.4 no
H232 . C23 H233 . 109.5 no
S100 . C23 H234 . 109.4 no
S100 . C23 H235 . 115.3 no
H234 . C23 H235 . 106.5 no
S100 . C23 H236 . 125.8 no
H234 . C23 H236 . 108.5 no
H235 . C23 H236 . 88.7 no
S9 . C16 H161 . 109.5 no
S9 . C16 H162 . 109.5 no
H161 . C16 H162 . 109.5 no
S9 . C16 H163 . 109.5 no
H161 . C16 H163 . 109.5 no
H162 . C16 H163 . 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 . 1.77(2) yes
C1 H11 . 0.955 no
C1 H12 . 0.958 no
C1 H13 . 0.957 no
C2 S1 . 1.768(15) yes
C2 H21 . 0.960 no
C2 H22 . 0.958 no
C2 H23 . 0.957 no
C3 S2 . 1.725(7) yes
C3 H31 . 0.964 no
C3 H32 . 0.962 no
C3 H33 . 0.956 no
S200 O35 . 1.557(6) yes
S200 C200 . 1.723(7) yes
S200 C201 . 1.721(7) yes
C5 S3 . 1.762(13) yes
C5 H51 . 0.962 no
C5 H52 . 0.959 no
C5 H53 . 0.961 no
C6 S3 . 1.757(15) yes
C6 H61 . 0.955 no
C6 H62 . 0.968 no
C6 H63 . 0.966 no
C7 S4 . 1.782(12) yes
C7 H71 . 0.955 no
C7 H72 . 0.960 no
C7 H73 . 0.955 no
C8 S4 . 1.785(12) yes
C8 H81 . 0.952 no
C8 H82 . 0.966 no
C8 H83 . 0.957 no
C9 S5 . 1.790(18) yes
C9 H91 . 0.983 no
C9 H92 . 0.980 no
C9 H93 . 0.978 no
C10 S5 . 1.744(15) yes
C10 H101 . 0.954 no
C10 H102 . 0.956 no
C10 H103 . 0.957 no
C11 S6 . 1.787(18) yes
C11 H111 . 0.960 no
C11 H112 . 0.957 no
C11 H113 . 0.962 no
C12 S6 . 1.755(14) yes
C12 H121 . 0.984 no
C12 H122 . 0.984 no
C12 H123 . 0.986 no
C13 S7 . 1.766(17) yes
C13 H131 . 0.951 no
C13 H132 . 0.954 no
C13 H133 . 0.960 no
C14 S7 . 1.782(17) yes
C14 H141 . 0.958 no
C14 H142 . 0.958 no
C14 H143 . 0.957 no
C17 S9 . 1.729(7) yes
C17 H171 . 0.950 no
C17 H172 . 0.950 no
C17 H173 . 0.950 no
C19 S13 . 1.713(6) yes
C19 H191 . 0.954 no
C19 H192 . 0.958 no
C19 H193 . 0.958 no
C20 S13 . 1.718(7) yes
C20 H201 . 0.961 no
C20 H202 . 0.957 no
C20 H203 . 0.962 no
C21 S11 . 1.712(7) yes
C21 H211 . 0.947 no
C21 H212 . 0.950 no
C21 H213 . 0.951 no
C24 S14 . 1.703(4) yes
C24 H241 . 0.994 no
C24 H242 . 1.000 no
C24 H243 . 1.005 no
C24 S24 . 1.701(4) yes
C24 H244 . 0.989 no
C24 H245 . 1.073 no
C24 H246 . 0.904 no
C25 S14 . 1.707(4) yes
C25 H251 . 0.956 no
C25 H252 . 0.963 no
C25 H253 . 0.954 no
C25 S24 . 1.707(4) yes
C25 H254 . 0.950 no
C25 H255 . 0.998 no
C25 H256 . 1.082 no
C26 S15 . 1.704(4) yes
C26 H261 . 0.948 no
C26 H262 . 0.950 no
C26 H263 . 0.949 no
C26 S25 . 1.704(4) yes
C26 H264 . 0.950 no
C26 H265 . 0.995 no
C26 H266 . 1.053 no
S1 O34 . 1.514(8) yes
S2 O35 . 1.538(5) yes
S2 C4 . 1.722(7) yes
S3 O36 . 1.525(9) yes
S4 O37 . 1.541(7) yes
S5 O38 . 1.534(8) yes
S6 O39 . 1.522(8) yes
S7 O40 . 1.526(10) yes
S9 O42 . 1.497(6) yes
S9 C16 . 1.745(7) yes
S11 O48 . 1.492(7) yes
S11 C221 . 1.707(7) yes
S250 O46 . 1.502(4) yes
S250 C32 . 1.709(4) yes
S250 C33 . 1.709(4) yes
S13 O43 . 1.494(6) yes
S14 O450 . 1.501(5) yes
S15 C27 . 1.700(4) yes
S15 O44 . 1.493(4) yes
O1 V1 . 1.870(7) yes
O1 V2 . 1.944(7) yes
O1 Bi1 . 2.335(7) yes
O2 V3 . 1.853(8) yes
O2 V4 . 1.926(8) yes
O2 Bi1 . 2.440(8) yes
O3 V5 . 1.829(8) yes
O3 V6 . 1.924(8) yes
O3 Bi1 . 2.455(7) yes
O4 V1 . 1.767(8) yes
O4 V6 . 1.855(8) yes
O5 V4 . 1.852(8) yes
O5 V5 . 1.779(7) yes
O6 V2 . 1.839(7) yes
O6 V3 . 1.782(7) yes
O7 V5 . 1.995(7) yes
O7 V6 . 1.897(7) yes
O7 V11 . 1.930(7) yes
O8 V1 . 1.986(7) yes
O8 V2 . 1.928(7) yes
O8 V7 . 1.914(7) yes
O9 V2 . 1.799(7) yes
O9 V8 . 1.819(8) yes
O10 V4 . 1.813(8) yes
O10 V10 . 1.796(7) yes
O11 V3 . 1.966(8) yes
O11 V4 . 1.922(7) yes
O11 V9 . 1.918(8) yes
O12 V3 . 1.914(8) yes
O12 V8 . 1.920(7) yes
O12 V9 . 1.996(8) yes
O13 V5 . 1.931(7) yes
O13 V10 . 1.900(7) yes
O13 V11 . 1.993(7) yes
O14 V1 . 1.913(7) yes
O14 V7 . 1.981(7) yes
O14 V12 . 1.938(7) yes
O15 V6 . 1.797(7) yes
O15 V12 . 1.827(7) yes
O16 V7 . 1.594(7) yes
O17 V7 . 1.783(7) yes
O17 V8 . 1.819(7) yes
O18 V9 . 1.745(7) yes
O18 V10 . 1.867(7) yes
O19 V7 . 1.836(7) yes
O19 V12 . 1.915(7) yes
O19 Bi2 . 2.436(7) yes
O20 V11 . 1.783(7) yes
O20 V12 . 1.848(7) yes
O21 V10 . 1.917(7) yes
O21 V11 . 1.822(7) yes
O21 Bi2 . 2.549(8) yes
O22 V1 . 1.596(7) yes
O23 V2 . 1.601(7) yes
O24 V3 . 1.590(7) yes
O25 V4 . 1.589(8) yes
O26 V5 . 1.600(8) yes
O27 V6 . 1.582(8) yes
O28 V12 . 1.582(7) yes
O29 V9 . 1.584(7) yes
O30 V8 . 1.938(7) yes
O30 V9 . 1.871(7) yes
O30 Bi2 . 2.313(7) yes
O31 V8 . 1.579(7) yes
O32 V10 . 1.603(7) yes
O33 V11 . 1.597(7) yes
O34 Bi1 . 2.305(9) yes
O35 Bi1 . 2.388(6) yes
O35 Bi1 . 2.388(6) yes
O36 Bi1 . 2.300(8) yes
O37 Bi2 . 2.276(7) yes
O38 Bi2 . 2.314(7) yes
O39 Bi2 . 2.399(8) yes
O40 Co1 . 2.075(10) yes
O42 Co1 . 2.148(10) yes
C27 H271 . 0.949 no
C27 H272 . 0.947 no
C27 H273 . 0.949 no
C27 S25 . 1.701(4) yes
C27 H274 . 0.950 no
C27 H275 . 1.036 no
C27 H276 . 1.023 no
O46 S12 . 1.502(4) yes
C22 S101 . 1.707(4) yes
C22 H221 . 0.947 no
C22 H222 . 0.948 no
C22 H223 . 0.949 no
C22 S100 . 1.707(4) yes
C22 H224 . 0.947 no
C22 H225 . 1.065 no
C22 H226 . 0.968 no
Co1 O41 2_665 2.094(9) yes
Co1 S80 2_665 2.968(5) yes
Co1 O41 . 2.094(9) yes
Co1 S80 . 2.968(5) yes
V1 V2 . 3.013(2) yes
V1 V6 . 3.416(2) yes
V1 V7 . 3.036(2) yes
V2 V8 . 3.286(2) yes
V2 Bi1 . 3.6771(17) yes
V3 V4 . 2.951(3) yes
V3 V9 . 3.038(3) yes
V3 Bi1 . 3.5993(19) yes
V4 V10 . 3.302(3) yes
V5 V6 . 2.944(3) yes
V5 Bi1 . 3.6569(19) yes
V7 V12 . 2.971(2) yes
V7 Bi2 . 3.6486(17) yes
V8 V9 . 2.985(2) yes
V8 Bi2 . 3.6782(18) yes
V9 V10 . 3.410(2) yes
V10 V11 . 2.948(2) yes
V11 Bi2 . 3.6261(17) yes
S24 O451 . 1.501(5) yes
C4 H41 . 0.962 no
C4 H42 . 0.956 no
C4 H43 . 0.957 no
C200 H2001 . 1.091 no
C200 H2002 . 1.090 no
C200 H2003 . 1.099 no
C201 H2011 . 0.958 no
C201 H2012 . 0.958 no
C201 H2013 . 0.956 no
O41 S81 . 1.642(6) yes
O41 S80 . 1.637(6) yes
S80 C151 . 1.777(7) yes
S80 C161 . 1.777(7) yes
S81 C150 . 1.776(7) yes
S81 C160 . 1.781(7) yes
C150 H1501 . 0.962 no
C150 H1502 . 0.961 no
C150 H1503 . 0.958 no
C151 H1511 . 0.959 no
C151 H1512 . 0.960 no
C151 H1513 . 0.956 no
C160 H1601 . 1.079 no
C160 H1602 . 1.068 no
C160 H1603 . 1.067 no
C161 H1611 . 1.005 no
C161 H1612 . 1.006 no
C161 H1613 . 0.999 no
O44 S25 . 1.492(4) yes
C221 H2211 . 0.950 no
C221 H2212 . 0.950 no
C221 H2213 . 0.950 no
S12 C32 . 1.709(4) yes
S12 C33 . 1.709(4) yes
C32 H321 . 0.950 no
C32 H322 . 0.950 no
C32 H323 . 0.950 no
C32 H324 . 0.950 no
C32 H325 . 0.939 no
C32 H326 . 0.951 no
C33 H331 . 0.950 no
C33 H332 . 0.950 no
C33 H333 . 0.950 no
C33 H334 . 0.950 no
C33 H335 . 0.942 no
C33 H336 . 0.926 no
O47 S101 . 1.490(4) yes
O47 S100 . 1.491(4) yes
S100 C23 . 1.705(4) yes
S101 C23 . 1.706(4) yes
C23 H231 . 0.951 no
C23 H232 . 0.947 no
C23 H233 . 0.949 no
C23 H234 . 0.947 no
C23 H235 . 1.168 no
C23 H236 . 1.049 no
C16 H161 . 0.950 no
C16 H162 . 0.950 no
C16 H163 . 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_556 152.4(4) 0.962 2.345 3.23(3) yes
C5 H53 O43 1_445 136.2(4) 0.961 2.508 3.27(3) yes
C6 H61 O22 2_556 128.0(4) 0.955 2.585 3.26(3) yes
C6 H62 O23 . 161.2(4) 0.968 2.586 3.52(3) yes
C2 H21 O48 1_455 128.8(5) 0.960 2.545 3.23(3) yes
C1 H12 O44 2_566 134.5(6) 0.958 2.444 3.19(3) yes
C200 H2001 C4 2_555 155.4(6) 1.091 2.223 3.25(3) yes
C200 H2001 C200 2_555 150.1(4) 1.091 2.569 3.56(3) yes
C201 H2011 O26 2_555 152.0(4) 0.958 2.531 3.41(3) yes
C201 H2012 C33 1_445 126.4(8) 0.958 2.345 3.01(3) yes
C201 H2013 C3 . 120.9(8) 0.956 1.666 2.31(3) yes
C4 H41 O5 2_555 157.1(5) 0.962 2.387 3.29(3) yes
C201 H42 C4 . 133.8(11) 0.848 0.956 1.66(3) yes
C3 H31 O10 2_555 168.6(3) 0.964 2.593 3.54(3) yes
C8 H81 O450 2_666 130.2(4) 0.952 2.537 3.23(3) yes
C11 H111 O27 2_666 155.3(7) 0.960 2.237 3.14(3) yes
C12 H123 O33 . 164.3(4) 0.986 2.583 3.54(3) yes
C10 H101 O29 2_655 137.6(4) 0.954 2.540 3.31(3) yes
C10 H102 O18 2_655 124.2(4) 0.956 2.531 3.17(3) yes
C10 H102 O32 2_655 167.5(4) 0.956 2.585 3.52(3) yes
C10 H103 O32 . 176.7(4) 0.957 2.448 3.40(3) yes
C19 H191 O30 1_565 143.2(3) 0.954 2.562 3.38(3) yes
C20 H201 O31 1_565 159.8(4) 0.961 2.505 3.42(3) yes
C25 H251 O7 . 161.5(3) 0.956 2.319 3.24(3) yes
C13 H131 O32 . 143.3(4) 0.951 2.517 3.33(3) yes
C150 H1501 O14 2_666 157.8(5) 0.962 2.558 3.47(3) yes
C150 H1501 O16 2_666 132.6(4) 0.962 2.429 3.16(3) yes
C151 H1501 O14 2_666 122.1(14) 1.121 2.558 3.29(3) yes
C151 H1501 O16 2_666 156.6(16) 1.121 2.429 3.49(3) yes
C160 H1601 O16 2_666 146.1(3) 1.079 2.561 3.51(3) yes
C160 H1603 O40 2_665 135.9(7) 1.067 2.346 3.20(3) yes
C151 H1511 O14 2_666 148.8(6) 0.959 2.435 3.29(3) yes
C24 H244 O33 . 150.4(3) 0.989 2.384 3.28(3) yes
C26 H261 O24 1_565 129.5(3) 0.948 2.509 3.20(3) yes
C26 H263 O450 . 161.8(5) 0.949 2.293 3.21(3) yes
C26 H263 O451 . 168.5(6) 0.949 2.257 3.19(3) yes
C26 H265 O24 1_565 128.4(12) 0.995 2.483 3.20(3) yes
C21 H211 O44 1_655 154.4(5) 0.947 2.520 3.40(3) yes
C21 H212 O27 1_655 163.6(6) 0.950 2.454 3.38(3) yes
C33 H331 O2 1_665 154.0(7) 0.950 2.532 3.41(3) yes
C33 H335 O36 1_665 138.4(10) 0.942 2.403 3.17(3) yes
C33 H336 C201 1_665 131.9(15) 0.926 2.315 3.01(3) yes
