# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2Br-Co
_database_code_depnum_ccdc_archive 'CCDC 1886629'
loop_
_audit_author_name
_audit_author_address
'Seb Pike'
;university of cambridge
United Kingdom
;
_audit_update_record             
;
2018-12-20 deposited with the CCDC.	2019-03-06 downloaded from the CCDC.
;
_audit_creation_date             2018-11-24
_audit_creation_method           CRYSTALS_ver_14.61

_oxford_structure_analysis_title 'SP_B1_0058 in P-1'
_chemical_name_systematic        '[Bi2(DMSO)6V12O33Br]2[Co(DMSO)6]11DMSO'
_chemical_melting_point          .

_refine_special_details          
;
Several DMSO molecules/ligands display disorder and were modelled over 
two positions and restrained to maintain sensible and similar geometries
;


_cell_length_a                   17.5652(5)
_cell_length_b                   17.6114(5)
_cell_length_c                   17.7741(5)
_cell_angle_alpha                119.4423(12)
_cell_angle_beta                 91.5191(13)
_cell_angle_gamma                107.3877(13)
_cell_volume                     4468.89(13)

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

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'


_cell_formula_units_Z            4

# Given Formula = C15.00 H45 Bi1 Br0.50 Co0.25 O24 S7.50 V6 
# Dc =      2.11 FOOO =   2769.00 Mu =    228.24 M =   2838.64
# Found Formula = C15.00 H45 Bi1 Br0.50 Co0.25 O24 S7.50 V6 
# Dc =      2.11 FOOO =   2769.00 Mu =    228.24 M =   2838.64

_chemical_formula_sum            'C15.00 H45 Bi1 Br0.50 Co0.25 O24 S7.50 V6'
_chemical_formula_moiety         'C15.00 H45 Bi1 Br0.50 Co0.25 O24 S7.50 V6'
_chemical_compound_source        '301, Dept Chem, Uni Cambridge'
_chemical_formula_weight         1419.32


_cell_measurement_reflns_used    56332
_cell_measurement_theta_min      5
_cell_measurement_theta_max      134
_cell_measurement_temperature    180

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_min          0.03
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_max          0.2

_exptl_crystal_density_diffrn    2.109
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             2769
_exptl_absorpt_coefficient_mu    22.824

# Sheldrick geometric approximatio 1.00 1.00 
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  1.00
_exptl_absorpt_correction_T_max  1.00
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_measurement_method       ω/2θ

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      180
_diffrn_reflns_number            52365
_reflns_number_total             15785
_diffrn_reflns_av_R_equivalents  0.068

# Number of reflections with Friedels Law is 15785 
# Theoretical number of reflections is about 29846 


_diffrn_reflns_theta_min         2.695
_diffrn_reflns_theta_max         67.018
_diffrn_measured_fraction_theta_max 0.992

_diffrn_reflns_theta_full        67.018
_diffrn_measured_fraction_theta_full 0.992


_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       21
_reflns_limit_h_min              -20
_reflns_limit_h_max              20
_reflns_limit_k_min              -21
_reflns_limit_k_max              18
_reflns_limit_l_min              0
_reflns_limit_l_max              21

_oxford_diffrn_Wilson_B_factor   1.43
_oxford_diffrn_Wilson_scale      612.62

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -4.21
_refine_diff_density_max         4.47


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         14809
_refine_ls_number_restraints     822
_refine_ls_number_parameters     1084
_oxford_refine_ls_R_factor_ref   0.0762
_refine_ls_wR_factor_ref         0.1600
_refine_ls_goodness_of_fit_ref   0.9929
_refine_ls_shift/su_max          0.0245707
_refine_ls_shift/su_mean         0.0009999


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        14809
_refine_ls_R_factor_all          0.0762
_refine_ls_wR_factor_all         0.1600

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                12451
_refine_ls_R_factor_gt           0.0645
_refine_ls_wR_factor_gt          0.1537

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    mixed #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.06P)² +*****P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
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 . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.059719(11)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_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_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_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_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_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



# start Validation Reply Form

_vrf_PLAT214_2Br-Co              
;
PROBLEM: Atom Co1       (Anion/Solvent) ADP max/min Ratio        9.0 prolat
RESPONSE: The cation displays disorder resulting in elongated ellipsoids
;

_vrf_PLAT250_2Br-Co              
;
PROBLEM: Large U3/U1 Ratio for Average U(i,j) Tensor ....        4.4 Note
RESPONSE: The cation displays disorder resulting in elongated ellipsoids
;

_vrf_PLAT412_2Br-Co              
;
PROBLEM: Short Intra XH3 .. XHn     H162     ..H172     .       1.72 Ang.
RESPONSE: Short H-H contacts located on a DMSO molecule which may exhibit 
minor disorder
;
_vrf_PLAT260_2Br-Co              
;
PROBLEM: Large Average Ueq of Residue Including      S250      0.183 Check 
RESPONSE: The solvent DMSO molecules display disorder
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_5Cl
_database_code_depnum_ccdc_archive 'CCDC 1886632'
loop_
_audit_author_name
_audit_author_address
'Seb Pike'
;university of cambridge
United Kingdom
;
_audit_update_record             
;
2018-12-20 deposited with the CCDC.	2019-03-06 downloaded from the CCDC.
;
_audit_creation_date             2018-09-13
_audit_creation_method           CRYSTALS_ver_14.61

_oxford_structure_analysis_title 'sp_b1_0042 in P2(1)2(1)2(1)'
_chemical_name_systematic        '[CeV12O32Cl][CeCl(DMSO)7]'
_chemical_melting_point          ?
_refine_special_details          
;
Several coordinated DMSO molecules are disordered and modelled over two sites, 
and restrained to maintain sensible geometries.
Two molecules of DMSO are located as solvents of crystallisation, these are very
disordered and were also modelled over two sites and the gometries restrained to
each other.
;


_cell_length_a                   13.6185(11)
_cell_length_b                   20.5438(14)
_cell_length_c                   29.162(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8158.8(6)

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21 '
_symmetry_space_group_name_Hall  'P 2ac 2ab'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x+1/2,-y+1/2,-z
-x,y+1/2,-z+1/2
-x+1/2,-y,z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.3331 0.5567 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
V 0.0687 2.1097 10.2971 6.8657 7.3511 0.4385 2.0703 26.8938 2.0571 102.4780
1.2199 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ce -1.8482 9.6596 21.1671 2.8122 19.7695 0.2268 11.8513 17.6083 3.3305 127.1130
1.8626 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.3639 0.7018 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C20 H20 Ce4 Cl1 O40 S6 V13 
# Dc =      1.91 Fooo =   4905.56 Mu =    310.50 M =   2350.92
# Found Formula = C26 H76.39 Ce2 Cl2 O45 S13 V12 
# Dc =      2.03 FOOO =   4905.56 Mu =    238.54 M =   2488.56

_chemical_formula_sum            'C26 H76.39 Ce2 Cl2 O45 S13 V12'
_chemical_formula_moiety         'C26 H76.39 Ce2 Cl2 O45 S13 V12'
_chemical_compound_source        'Cambridge Dept of Chem.'
_chemical_formula_weight         2488.56


_cell_measurement_reflns_used    104590
_cell_measurement_theta_min      5
_cell_measurement_theta_max      134
_cell_measurement_temperature    180

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.070
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_max          0.150

_exptl_crystal_density_diffrn    2.026
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             4905.555
_exptl_absorpt_coefficient_mu    23.854

# Sheldrick geometric approximatio 0.09 0.19 
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.09
_exptl_absorpt_correction_T_max  0.19
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_measurement_method       ω/2θ

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      180
_diffrn_reflns_number            93141
_reflns_number_total             14524
_diffrn_reflns_av_R_equivalents  0.120
# Number of reflections without Friedels Law is 14524 
# Number of reflections with Friedels Law is 7969 
# Theoretical number of reflections is about 5615 


_diffrn_reflns_theta_min         2.631
_diffrn_reflns_theta_max         66.978
_diffrn_measured_fraction_theta_max 0.997

_diffrn_reflns_theta_full        66.978
_diffrn_measured_fraction_theta_full 0.997


_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_reflns_limit_h_min              -16
_reflns_limit_h_max              16
_reflns_limit_k_min              0
_reflns_limit_k_max              24
_reflns_limit_l_min              0
_reflns_limit_l_max              34

_oxford_diffrn_Wilson_B_factor   2.01
_oxford_diffrn_Wilson_scale      1457.06

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.95
_refine_diff_density_max         1.87


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         11137
_refine_ls_number_restraints     2270
_refine_ls_number_parameters     1072
_oxford_refine_ls_R_factor_ref   0.1170
_refine_ls_wR_factor_ref         0.2644
_refine_ls_goodness_of_fit_ref   1.0073
_refine_ls_shift/su_max          0.0405483
_refine_ls_shift/su_mean         0.0013833


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        11137
_refine_ls_R_factor_all          0.1170
_refine_ls_wR_factor_all         0.2644

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                9639
_refine_ls_R_factor_gt           0.1054
_refine_ls_wR_factor_gt          0.2576

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration unk


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.12P)² +*****P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
C10 C -0.2131(9) 0.5028(9) 0.5205(4) 0.0521 1.0000 Uani D . . . . .
C11 C -0.1318(11) 0.4309(6) 0.4555(6) 0.0523 1.0000 Uani D . . . . .
C14 C -0.0446(10) 0.6844(9) 0.5541(7) 0.0776 1.0000 Uani D . . . . .
C15 C 0.1265(12) 0.7416(7) 0.5485(8) 0.0808 1.0000 Uani D . . . . .
C16 C 0.1585(16) 0.5066(15) 0.6718(8) 0.0765 1.0000 Uani . . . . . .
C17 C 0.2603(15) 0.5906(13) 0.6227(10) 0.0589 1.0000 Uani . . . . . .
C22 C -0.4847(16) 0.3486(14) 0.2041(12) 0.0810 1.0000 Uani . . . . . .
C23 C -0.3312(19) 0.2711(12) 0.2065(14) 0.1080 1.0000 Uani . . . . . .
C24 C -0.4036(13) 0.4774(13) 0.2898(9) 0.0567 1.0000 Uani . . . . . .
C25 C -0.2502(16) 0.4720(15) 0.3494(9) 0.0746 1.0000 Uani . . . . . .
C26 C -0.038(2) 0.3004(14) 0.2247(12) 0.1250 1.0000 Uani . . . . . .
C27 C -0.0173(17) 0.3910(15) 0.2895(11) 0.0854 1.0000 Uani . . . . . .
C28 C -0.1642(12) 0.3277(8) 0.0629(4) 0.0501 1.0000 Uani D . . . . .
C29 C -0.0142(6) 0.3727(8) 0.1085(6) 0.0497 1.0000 Uani D . . . . .
C30 C 0.1049(16) 0.5266(14) 0.2155(11) 0.0770 1.0000 Uani . . . . . .
C31 C 0.0263(17) 0.6306(13) 0.2605(10) 0.0664 1.0000 Uani . . . . . .
S10 S -0.1467(5) 0.5109(4) 0.4705(3) 0.0465 0.7352 Uani D . . 5 2 .
S12 S 0.0590(6) 0.6828(4) 0.5181(3) 0.0716 1.0000 Uani D . . . . .
S13 S 0.1449(4) 0.5540(3) 0.6218(2) 0.0397 1.0000 Uani . . . . . .
S14 S -0.3644(5) 0.3428(3) 0.1811(2) 0.0475 1.0000 Uani . . . . . .
S15 S -0.3477(5) 0.6573(3) 0.1967(2) 0.0487 1.0000 Uani D . . . . .
S16 S -0.2917(5) 0.5169(4) 0.3010(2) 0.0482 1.0000 Uani . . . . . .
S17 S -0.0989(4) 0.3678(3) 0.2452(2) 0.0393 1.0000 Uani . . . . . .
S18 S -0.0088(4) 0.5504(3) 0.2419(3) 0.0429 1.0000 Uani . . . . . .
S19 S -0.1395(5) 0.3599(3) 0.1170(2) 0.0416 1.0000 Uani D . . . . .
O1 O 0.0084(10) 0.5195(8) 0.3638(5) 0.0393 1.0000 Uani . . . . . .
O2 O 0.0936(13) 0.3294(8) 0.3841(6) 0.0477 1.0000 Uani . . . . . .
O3 O 0.3502(14) 0.3121(7) 0.5166(6) 0.0495 1.0000 Uani . . . . . .
O4 O 0.4115(12) 0.4915(9) 0.5705(5) 0.0441 1.0000 Uani . . . . . .
O5 O 0.4020(13) 0.6781(8) 0.5163(6) 0.0432 1.0000 Uani . . . . . .
O6 O 0.1472(11) 0.6947(7) 0.3824(6) 0.0398 1.0000 Uani . . . . . .
O7 O 0.2412(13) 0.3797(10) 0.2669(6) 0.0528 1.0000 Uani . . . . . .
O8 O 0.4611(14) 0.2803(10) 0.3487(7) 0.0607 1.0000 Uani . . . . . .
O9 O 0.6217(12) 0.3550(9) 0.4609(6) 0.0495 1.0000 Uani . . . . . .
O10 O 0.6555(12) 0.6036(8) 0.4616(6) 0.0425 1.0000 Uani . . . . . .
O11 O 0.5196(12) 0.6956(9) 0.3493(6) 0.0462 1.0000 Uani . . . . . .
O12 O 0.2798(13) 0.6262(9) 0.2675(6) 0.0436 1.0000 Uani . . . . . .
O13 O 0.1370(10) 0.5737(7) 0.4255(5) 0.0250 1.0000 Uani . . . . . .
O14 O 0.1198(11) 0.4495(7) 0.4257(5) 0.0290 1.0000 Uani . . . . . .
O15 O 0.2831(11) 0.4382(7) 0.5087(5) 0.0284 1.0000 Uani . . . . . .
O16 O 0.2999(11) 0.5611(7) 0.5076(6) 0.0351 1.0000 Uani . . . . . .
O17 O 0.2347(11) 0.3476(7) 0.4471(6) 0.0338 1.0000 Uani . . . . . .
O18 O 0.2765(12) 0.6595(7) 0.4472(6) 0.0340 1.0000 Uani . . . . . .
O19 O 0.1921(10) 0.5737(7) 0.3451(5) 0.0248 1.0000 Uani . . . . . .
O20 O 0.1702(11) 0.4422(8) 0.3452(5) 0.0302 1.0000 Uani . . . . . .
O21 O 0.4740(10) 0.5559(7) 0.4931(5) 0.0288 1.0000 Uani . . . . . .
O22 O 0.4575(11) 0.4240(7) 0.4918(5) 0.0319 1.0000 Uani . . . . . .
O23 O 0.4631(10) 0.6342(6) 0.4297(5) 0.0267 1.0000 Uani . . . . . .
O24 O 0.4253(11) 0.3482(7) 0.4303(5) 0.0308 1.0000 Uani . . . . . .
O25 O 0.3319(11) 0.6418(7) 0.3624(5) 0.0313 1.0000 Uani . . . . . .
O26 O 0.2917(12) 0.3573(7) 0.3616(5) 0.0363 1.0000 Uani . . . . . .
O27 O 0.2967(10) 0.5017(8) 0.2895(4) 0.0332 1.0000 Uani . . . . . .
O28 O 0.5975(11) 0.4828(8) 0.4442(5) 0.0345 1.0000 Uani . . . . . .
O29 O 0.4158(11) 0.3969(9) 0.3104(6) 0.0460 1.0000 Uani . . . . . .
O30 O 0.4416(11) 0.5856(9) 0.3119(6) 0.0412 1.0000 Uani . . . . . .
O31 O 0.5489(12) 0.3912(8) 0.3787(6) 0.0413 1.0000 Uani . . . . . .
O32 O 0.5743(11) 0.5762(10) 0.3801(6) 0.0469 1.0000 Uani . . . . . .
O33 O 0.1503(10) 0.5048(8) 0.5828(5) 0.0346 1.0000 Uani . . . . . .
O34 O 0.1088(11) 0.6193(5) 0.5276(6) 0.0650 1.0000 Uani D . . . . .
O37 O -0.3032(11) 0.3949(8) 0.2033(6) 0.0359 1.0000 Uani . . . . . .
O38 O -0.2212(10) 0.4938(9) 0.2645(5) 0.0370 1.0000 Uani . . . . . .
O39 O -0.0882(12) 0.4196(7) 0.2074(6) 0.0411 1.0000 Uani . . . . . .
O40 O -0.0744(11) 0.5616(9) 0.2016(7) 0.0510 1.0000 Uani . . . . . .
O41 O -0.1845(9) 0.4259(5) 0.1170(5) 0.0410 1.0000 Uani D . . . . .
O42 O -0.1890(9) 0.5777(5) 0.1196(5) 0.0482 1.0000 Uani D . . . . .
O43 O -0.2937(9) 0.5984(5) 0.2145(5) 0.0506 1.0000 Uani D . . . . .
Cl1 Cl 0.3583(3) 0.4966(3) 0.40438(16) 0.0287 1.0000 Uani . . . . . .
Cl2 Cl -0.4097(4) 0.5042(4) 0.1398(2) 0.0527 1.0000 Uani . . . . . .
V1 V 0.1195(2) 0.51279(17) 0.37895(12) 0.0215 1.0000 Uani . . . . . .
V2 V 0.1772(3) 0.37994(17) 0.39642(14) 0.0239 1.0000 Uani . . . . . .
V3 V 0.3399(3) 0.36851(17) 0.47926(14) 0.0255 1.0000 Uani . . . . . .
V4 V 0.3887(3) 0.49328(18) 0.51700(11) 0.0250 1.0000 Uani . . . . . .
V5 V 0.3752(3) 0.62384(16) 0.47995(13) 0.0221 1.0000 Uani . . . . . .
V6 V 0.2155(3) 0.63503(17) 0.39582(13) 0.0230 1.0000 Uani . . . . . .
V7 V 0.2858(3) 0.41792(19) 0.30933(13) 0.0271 1.0000 Uani . . . . . .
V8 V 0.4319(3) 0.35253(19) 0.36327(14) 0.0304 1.0000 Uani . . . . . .
V9 V 0.5408(3) 0.40332(18) 0.44014(14) 0.0267 1.0000 Uani . . . . . .
V10 V 0.5636(3) 0.56646(18) 0.44085(13) 0.0233 1.0000 Uani . . . . . .
V11 V 0.4729(3) 0.62849(19) 0.36392(14) 0.0265 1.0000 Uani . . . . . .
V12 V 0.3130(3) 0.58169(19) 0.30949(14) 0.0264 1.0000 Uani . . . . . .
Ce1 Ce 0.13452(9) 0.51054(5) 0.49978(4) 0.0261 1.0000 Uani . . . . . .
Ce2 Ce -0.22295(8) 0.49866(6) 0.18123(4) 0.0194 1.0000 Uani . . . . . .
S110 S 0.0513(13) 0.3569(8) 0.5580(6) 0.0686 0.3836 Uani D . . 1 1 .
S111 S 0.0900(7) 0.3434(6) 0.5415(5) 0.0633 0.6164 Uani D . . 1 2 .
C120 C -0.0749(16) 0.3439(14) 0.5711(12) 0.0703 0.3836 Uani D . . 1 1 .
C121 C 0.0080(15) 0.3563(13) 0.5881(6) 0.0672 0.6164 Uani D . . 1 2 .
C130 C 0.0156(15) 0.2901(10) 0.5082(8) 0.0674 0.6164 Uani D . . 1 2 .
C131 C 0.0705(19) 0.2887(12) 0.5215(12) 0.0686 0.3836 Uani D . . 1 1 .
O360 O 0.037(2) 0.4076(12) 0.5208(10) 0.0660 0.3836 Uani D . . 1 1 .
O361 O 0.0675(16) 0.4056(8) 0.5155(8) 0.0601 0.6164 Uani D . . 1 2 .
S200 S -0.1518(6) 0.6472(4) 0.1194(3) 0.0434 0.7244 Uani D . . 2 2 .
S201 S -0.1026(11) 0.6247(7) 0.1209(6) 0.0520 0.2756 Uani D . . 2 1 .
C320 C -0.0343(8) 0.6475(8) 0.0942(8) 0.0479 0.7244 Uani D . . 2 2 .
C321 C 0.0063(10) 0.5784(15) 0.1218(13) 0.0548 0.2756 Uani D . . 2 1 .
C330 C -0.2155(12) 0.6901(8) 0.0764(7) 0.0474 0.7244 Uani D . . 2 2 .
C331 C -0.0898(17) 0.6591(15) 0.0659(10) 0.0524 0.2756 Uani D . . 2 1 .
S210 S -0.2015(11) 0.2628(8) 0.3339(5) 0.0793 0.4844 Uani D . . 3 2 .
S211 S -0.185(2) 0.2259(11) 0.3558(10) 0.2927 0.5156 Uani D . . 3 1 .
O450 O -0.1120(14) 0.2397(14) 0.3220(9) 0.0790 0.4844 Uani D . . 3 2 .
O451 O -0.099(3) 0.2274(17) 0.3322(15) 0.2927 0.5156 Uani D . . 3 1 .
C210 C -0.2806(17) 0.2012(12) 0.3436(11) 0.0795 0.4844 Uani D . . 3 2 .
C211 C -0.206(2) 0.1508(11) 0.3769(14) 0.2927 0.5156 Uani D . . 3 1 .
C200 C -0.2004(19) 0.2921(16) 0.3878(8) 0.0792 0.4844 Uani D . . 3 2 .
C201 C -0.172(2) 0.2635(16) 0.4068(12) 0.2928 0.5156 Uani D . . 3 1 .
O440 O 0.3323(18) 0.7426(8) 0.6368(10) 0.0494 0.3912 Uani D . . 4 1 .
O441 O 0.396(2) 0.757(2) 0.6534(15) 0.2500 0.6088 Uani D . . 4 2 .
S220 S 0.3442(15) 0.8045(13) 0.6326(10) 0.2501 0.6088 Uani D . . 4 2 .
S221 S 0.3863(10) 0.7978(7) 0.6384(5) 0.0449 0.3912 Uani D . . 4 1 .
C180 C 0.2338(14) 0.7771(19) 0.6153(14) 0.2502 0.6088 Uani D . . 4 2 .
C181 C 0.3155(17) 0.8623(10) 0.6516(10) 0.0461 0.3912 Uani D . . 4 1 .
C190 C 0.3894(18) 0.820(2) 0.5801(12) 0.2500 0.6088 Uani D . . 4 2 .
C191 C 0.4171(19) 0.8224(14) 0.5852(7) 0.0447 0.3912 Uani D . . 4 1 .
S1 S -0.1021(8) 0.4692(8) 0.5063(5) 0.0500 0.2648 Uani D . . 5 1 .
O350 O -0.0452(15) 0.5358(11) 0.4853(10) 0.0501 0.2648 Uani D . . 5 1 .
O351 O -0.0348(7) 0.5259(8) 0.4927(5) 0.0574 0.7352 Uani D . . 5 2 .
C350 C -0.4743(7) 0.6405(8) 0.2053(9) 0.0489 0.5418 Uani D . . 6 2 .
C351 C -0.4605(10) 0.6593(9) 0.2271(8) 0.0490 0.4582 Uani D . . 6 1 .
C340 C -0.3250(15) 0.7199(7) 0.2372(7) 0.0501 0.5418 Uani D . . 6 2 .
C341 C -0.2844(13) 0.7255(6) 0.2195(9) 0.0494 0.4582 Uani D . . 6 1 .
H291 H 0.0171 0.3326 0.0996 0.1210 1.0000 Uiso R . . . . .
H292 H 0.0145 0.3883 0.1365 0.1210 1.0000 Uiso R . . . . .
H293 H -0.0052 0.4046 0.0847 0.1210 1.0000 Uiso R . . . . .
H281 H -0.1330 0.2860 0.0599 0.1090 1.0000 Uiso R . . . . .
H282 H -0.1401 0.3564 0.0395 0.1090 1.0000 Uiso R . . . . .
H283 H -0.2339 0.3228 0.0594 0.1090 1.0000 Uiso R . . . . .
H231 H -0.3694 0.2349 0.1916 0.1550 1.0000 Uiso R . . . . .
H232 H -0.3463 0.2739 0.2402 0.1550 1.0000 Uiso R . . . . .
H233 H -0.2586 0.2658 0.2011 0.1550 1.0000 Uiso R . . . . .
H221 H -0.5282 0.3191 0.1887 0.1140 1.0000 Uiso R . . . . .
H222 H -0.5081 0.3923 0.2002 0.1140 1.0000 Uiso R . . . . .
H223 H -0.4826 0.3382 0.2362 0.1140 1.0000 Uiso R . . . . .
H3301 H -0.2004 0.7355 0.0792 0.0680 0.7244 Uiso R . . 2 2 .
H3302 H -0.2850 0.6837 0.0800 0.0680 0.7244 Uiso R . . 2 2 .
H3303 H -0.1953 0.6746 0.0469 0.0680 0.7244 Uiso R . . 2 2 .
H3201 H -0.0188 0.6910 0.0843 0.0690 0.7244 Uiso R . . 2 2 .
H3202 H 0.0133 0.6334 0.1163 0.0689 0.7244 Uiso R . . 2 2 .
H3203 H -0.0332 0.6187 0.0683 0.0690 0.7244 Uiso R . . 2 2 .
H3211 H 0.0638 0.6106 0.1254 0.0750 0.2756 Uiso R . . 2 1 .
H3212 H 0.0007 0.5477 0.1496 0.0750 0.2756 Uiso R . . 2 1 .
H3213 H 0.0112 0.5528 0.0915 0.0750 0.2756 Uiso R . . 2 1 .
H311 H 0.0794 0.6271 0.2820 0.0970 1.0000 Uiso R . . . . .
H312 H -0.0286 0.6513 0.2751 0.0970 1.0000 Uiso R . . . . .
H313 H 0.0470 0.6559 0.2346 0.0970 1.0000 Uiso R . . . . .
H301 H 0.1515 0.5150 0.2387 0.0990 1.0000 Uiso R . . . . .
H302 H 0.1299 0.5623 0.1978 0.0990 1.0000 Uiso R . . . . .
H303 H 0.0942 0.4900 0.1957 0.0990 1.0000 Uiso R . . . . .
H251 H -0.2983 0.4750 0.3733 0.1160 1.0000 Uiso R . . . . .
H252 H -0.1890 0.4896 0.3600 0.1160 1.0000 Uiso R . . . . .
H253 H -0.2412 0.4271 0.3411 0.1160 1.0000 Uiso R . . . . .
H241 H -0.4539 0.4932 0.3139 0.0900 1.0000 Uiso R . . . . .
H242 H -0.4243 0.4903 0.2570 0.0900 1.0000 Uiso R . . . . .
H243 H -0.3909 0.4280 0.2924 0.0900 1.0000 Uiso R . . . . .
H271 H -0.0236 0.3615 0.3149 0.1220 1.0000 Uiso R . . . . .
H272 H -0.0326 0.4344 0.2994 0.1220 1.0000 Uiso R . . . . .
H273 H 0.0488 0.3897 0.2781 0.1220 1.0000 Uiso R . . . . .
H261 H -0.0476 0.2640 0.2449 0.1700 1.0000 Uiso R . . . . .
H262 H 0.0306 0.3114 0.2237 0.1700 1.0000 Uiso R . . . . .
H263 H -0.0599 0.2892 0.1944 0.1700 1.0000 Uiso R . . . . .
H3501 H -0.5120 0.6783 0.1975 0.0700 0.5418 Uiso R . . 6 2 .
H3502 H -0.4847 0.6300 0.2370 0.0700 0.5418 Uiso R . . 6 2 .
H3503 H -0.4944 0.6045 0.1865 0.0700 0.5418 Uiso R . . 6 2 .
H3511 H -0.5037 0.6941 0.2115 0.0690 0.4582 Uiso R . . 6 1 .
H3512 H -0.4447 0.6715 0.2607 0.0690 0.4582 Uiso R . . 6 1 .
H3513 H -0.4914 0.6135 0.2247 0.0690 0.4582 Uiso R . . 6 1 .
H3401 H -0.3491 0.7603 0.2249 0.0710 0.5418 Uiso R . . 6 2 .
H3402 H -0.3574 0.7110 0.2658 0.0710 0.5418 Uiso R . . 6 2 .
H3403 H -0.2554 0.7230 0.2423 0.0710 0.5418 Uiso R . . 6 2 .
H3411 H -0.3245 0.7649 0.2132 0.0700 0.4582 Uiso R . . 6 1 .
H3412 H -0.2755 0.7194 0.2530 0.0700 0.4582 Uiso R . . 6 1 .
H3413 H -0.2198 0.7285 0.2039 0.0700 0.4582 Uiso R . . 6 1 .
H2011 H -0.1018 0.2911 0.4117 0.4590 0.5156 Uiso R . . 3 1 .
H2012 H -0.2366 0.2974 0.4016 0.4590 0.5156 Uiso R . . 3 1 .
H2013 H -0.1862 0.2284 0.4358 0.4590 0.5156 Uiso R . . 3 1 .
H2101 H -0.3409 0.2116 0.3282 0.1300 0.4844 Uiso R . . 3 2 .
H2102 H -0.2927 0.1966 0.3759 0.1300 0.4844 Uiso R . . 3 2 .
H2103 H -0.2548 0.1611 0.3317 0.1300 0.4844 Uiso R . . 3 2 .
H2001 H -0.2236 0.3399 0.3860 0.1290 0.4844 Uiso R . . 3 2 .
H2002 H -0.1285 0.2887 0.3990 0.1290 0.4844 Uiso R . . 3 2 .
H2003 H -0.2470 0.2642 0.4078 0.1290 0.4844 Uiso R . . 3 2 .
H1901 H 0.3392 0.8491 0.5615 0.3700 0.6087 Uiso R . . 4 2 .
H1902 H 0.4550 0.8454 0.5872 0.3700 0.6087 Uiso R . . 4 2 .
H1903 H 0.4023 0.7751 0.5642 0.3700 0.6087 Uiso R . . 4 2 .
H1911 H 0.4693 0.8541 0.5877 0.0660 0.3913 Uiso R . . 4 1 .
H1912 H 0.3604 0.8422 0.5709 0.0660 0.3913 Uiso R . . 4 1 .
H1913 H 0.4391 0.7859 0.5670 0.0660 0.3913 Uiso R . . 4 1 .
H1811 H 0.3402 0.9013 0.6376 0.0660 0.3913 Uiso R . . 4 1 .
H1812 H 0.3188 0.8665 0.6843 0.0660 0.3913 Uiso R . . 4 1 .
H1813 H 0.2485 0.8557 0.6425 0.0660 0.3913 Uiso R . . 4 1 .
H161 H 0.1370 0.5306 0.6982 0.1140 1.0000 Uiso R . . . . .
H162 H 0.2262 0.4945 0.6756 0.1140 1.0000 Uiso R . . . . .
H163 H 0.1193 0.4681 0.6686 0.1140 1.0000 Uiso R . . . . .
H171 H 0.2674 0.6153 0.6504 0.0920 1.0000 Uiso R . . . . .
H172 H 0.3109 0.5582 0.6211 0.0920 1.0000 Uiso R . . . . .
H173 H 0.2653 0.6191 0.5967 0.0920 1.0000 Uiso R . . . . .
H141 H -0.0721 0.7274 0.5543 0.2060 1.0000 Uiso R . . . . .
H142 H -0.0247 0.6727 0.5846 0.2060 1.0000 Uiso R . . . . .
H143 H -0.0930 0.6540 0.5434 0.2060 1.0000 Uiso R . . . . .
H151 H 0.0875 0.7802 0.5518 0.1880 1.0000 Uiso R . . . . .
H152 H 0.1430 0.7249 0.5783 0.1880 1.0000 Uiso R . . . . .
H153 H 0.1855 0.7516 0.5320 0.1880 1.0000 Uiso R . . . . .
H1211 H 0.0459 0.3408 0.6189 0.1120 0.6164 Uiso R . . 1 2 .
H1212 H -0.0087 0.4077 0.5883 0.1120 0.6164 Uiso R . . 1 2 .
H1213 H -0.0555 0.3267 0.5808 0.1120 0.6164 Uiso R . . 1 2 .
H1301 H 0.0276 0.2459 0.5171 0.1140 0.6164 Uiso R . . 1 2 .
H1302 H -0.0526 0.3001 0.5126 0.1140 0.6164 Uiso R . . 1 2 .
H1303 H 0.0320 0.2953 0.4764 0.1140 0.6164 Uiso R . . 1 2 .
H1201 H -0.0871 0.3043 0.5875 0.1200 0.3836 Uiso R . . 1 1 .
H1202 H -0.1028 0.3799 0.5876 0.1200 0.3836 Uiso R . . 1 1 .
H1203 H -0.1044 0.3413 0.5412 0.1200 0.3836 Uiso R . . 1 1 .
H1311 H 0.1258 0.2651 0.5341 0.1190 0.3836 Uiso R . . 1 1 .
H1312 H 0.0866 0.3045 0.4911 0.1190 0.3836 Uiso R . . 1 1 .
H1313 H 0.0134 0.2606 0.5200 0.1190 0.3836 Uiso R . . 1 1 .
H111 H -0.1976 0.4240 0.4448 0.0740 0.7314 Uiso R . . . . .
H112 H -0.1175 0.3928 0.4734 0.0740 0.7314 Uiso R . . . . .
H113 H -0.0863 0.4313 0.4304 0.0740 0.7314 Uiso R . . . . .
H101 H -0.2743 0.4937 0.5055 0.0750 0.7314 Uiso R . . . . .
H102 H -0.2137 0.5455 0.5339 0.0750 0.7314 Uiso R . . . . .
H103 H -0.2111 0.4720 0.5452 0.0750 0.7314 Uiso R . . . . .
H2111 H -0.2022 0.1192 0.3532 0.3673 0.5156 Uiso R . . 3 1 .
H2112 H -0.2701 0.1502 0.3899 0.3673 0.5156 Uiso R . . 3 1 .
H2113 H -0.1590 0.1412 0.3999 0.3673 0.5156 Uiso R . . 3 1 .
H3311 H -0.1446 0.6864 0.0597 0.0629 0.2756 Uiso R . . 2 1 .
H3312 H -0.0312 0.6841 0.0647 0.0629 0.2756 Uiso R . . 2 1 .
H3313 H -0.0868 0.6254 0.0436 0.0629 0.2756 Uiso R . . 2 1 .
H1801 H 0.1958 0.7651 0.6413 0.2967 0.6088 Uiso R . . 4 2 .
H1802 H 0.2006 0.8103 0.5987 0.2967 0.6088 Uiso R . . 4 2 .
H1803 H 0.2427 0.7403 0.5961 0.2967 0.6088 Uiso R . . 4 2 .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.031334(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C10 . S1 . 1.712(5) yes
C10 . H101 . 0.960 no
C10 . H102 . 0.960 no
C10 . H103 . 0.960 no
C10 . S10 . 1.724(5) yes
C10 . H101 . 0.960 no
C10 . H102 . 0.960 no
C10 . H103 . 0.960 no
C11 . S1 . 1.724(5) yes
C11 . H111 . 0.959 no
C11 . H112 . 0.960 no
C11 . H113 . 0.959 no
C11 . S10 . 1.712(5) yes
C11 . H111 . 0.959 no
C11 . H112 . 0.960 no
C11 . H113 . 0.959 no
C14 . S12 . 1.760(6) yes
C14 . H141 . 0.959 no
C14 . H142 . 0.961 no
C14 . H143 . 0.961 no
C15 . S12 . 1.758(6) yes
C15 . H151 . 0.960 no
C15 . H152 . 0.960 no
C15 . H153 . 0.960 no
C16 . S13 . 1.76(3) yes
C16 . H161 . 0.960 no
C16 . H162 . 0.960 no
C16 . H163 . 0.960 no
C17 . S13 . 1.74(2) yes
C17 . H171 . 0.960 no
C17 . H172 . 0.959 no
C17 . H173 . 0.959 no
C22 . S14 . 1.77(2) yes
C22 . H221 . 0.961 no
C22 . H222 . 0.959 no
C22 . H223 . 0.960 no
C23 . S14 . 1.71(3) yes
C23 . H231 . 1.005 no
C23 . H232 . 1.005 no
C23 . H233 . 1.007 no
C24 . S16 . 1.76(2) yes
C24 . H241 . 1.033 no
C24 . H242 . 1.032 no
C24 . H243 . 1.032 no
C25 . S16 . 1.78(3) yes
C25 . H251 . 0.960 no
C25 . H252 . 0.960 no
C25 . H253 . 0.961 no
C26 . S17 . 1.72(3) yes
C26 . H261 . 0.960 no
C26 . H262 . 0.960 no
C26 . H263 . 0.960 no
C27 . S17 . 1.77(3) yes
C27 . H271 . 0.960 no
C27 . H272 . 0.960 no
C27 . H273 . 0.961 no
C28 . S19 . 1.744(6) yes
C28 . H281 . 0.960 no
C28 . H282 . 0.959 no
C28 . H283 . 0.961 no
C29 . S19 . 1.744(6) yes
C29 . H291 . 0.962 no
C29 . H292 . 0.961 no
C29 . H293 . 0.962 no
C30 . S18 . 1.80(2) yes
C30 . H301 . 0.958 no
C30 . H302 . 0.960 no
C30 . H303 . 0.958 no
C31 . S18 . 1.80(3) yes
C31 . H311 . 0.960 no
C31 . H312 . 0.959 no
C31 . H313 . 0.960 no
S10 . O351 . 1.684(6) yes
S12 . O34 . 1.496(6) yes
S13 . O33 . 1.523(17) yes
S14 . O37 . 1.503(16) yes
S15 . O43 . 1.508(4) yes
S15 . C351 . 1.773(6) yes
S15 . C341 . 1.774(6) yes
S15 . O43 . 1.508(4) yes
S15 . C350 . 1.775(6) yes
S15 . C340 . 1.774(6) yes
S16 . O38 . 1.510(16) yes
S17 . O39 . 1.539(18) yes
S18 . O40 . 1.494(19) yes
S18 . Ce2 . 3.574(6) yes
S19 . O41 . 1.487(6) yes
S19 . Ce2 . 3.595(6) yes
O1 . V1 . 1.582(14) yes
O2 . V2 . 1.582(17) yes
O3 . V3 . 1.596(16) yes
O4 . V4 . 1.591(15) yes
O5 . V5 . 1.580(16) yes
O6 . V6 . 1.588(15) yes
O7 . V7 . 1.587(16) yes
O8 . V8 . 1.59(2) yes
O9 . V9 . 1.602(16) yes
O10 . V10 . 1.586(16) yes
O11 . V11 . 1.577(16) yes
O12 . V12 . 1.594(17) yes
O13 . V1 . 1.862(15) yes
O13 . V6 . 1.865(14) yes
O13 . Ce1 . 2.526(14) yes
O14 . V1 . 1.884(14) yes
O14 . V2 . 1.840(16) yes
O14 . Ce1 . 2.505(15) yes
O15 . V3 . 1.839(15) yes
O15 . V4 . 1.846(14) yes
O15 . Ce1 . 2.524(15) yes
O16 . V4 . 1.866(15) yes
O16 . V5 . 1.834(16) yes
O16 . Ce1 . 2.490(16) yes
O17 . V2 . 1.800(16) yes
O17 . V3 . 1.764(16) yes
O18 . V5 . 1.804(17) yes
O18 . V6 . 1.786(16) yes
O19 . V1 . 1.876(14) yes
O19 . V6 . 1.969(15) yes
O19 . V12 . 1.953(14) yes
O20 . V1 . 1.885(17) yes
O20 . V2 . 1.969(15) yes
O20 . V7 . 1.954(16) yes
O21 . V4 . 1.868(15) yes
O21 . V5 . 1.976(15) yes
O21 . V10 . 1.964(16) yes
O22 . V3 . 1.999(15) yes
O22 . V4 . 1.856(14) yes
O22 . V9 . 1.932(16) yes
O23 . V5 . 1.904(15) yes
O23 . V10 . 1.980(15) yes
O23 . V11 . 1.926(15) yes
O24 . V3 . 1.889(16) yes
O24 . V8 . 1.959(16) yes
O24 . V9 . 1.960(15) yes
O25 . V6 . 1.866(15) yes
O25 . V11 . 1.940(15) yes
O25 . V12 . 1.993(16) yes
O26 . V2 . 1.918(18) yes
O26 . V7 . 1.971(16) yes
O26 . V8 . 1.912(16) yes
O27 . V7 . 1.822(17) yes
O27 . V12 . 1.758(17) yes
O28 . V9 . 1.809(16) yes
O28 . V10 . 1.783(16) yes
O29 . V7 . 1.823(16) yes
O29 . V8 . 1.804(19) yes
O30 . V11 . 1.805(18) yes
O30 . V12 . 1.754(16) yes
O31 . V8 . 1.836(17) yes
O31 . V9 . 1.812(17) yes
O32 . V10 . 1.789(17) yes
O32 . V11 . 1.812(17) yes
O33 . Ce1 . 2.434(14) yes
O34 . Ce1 . 2.403(11) yes
O37 . Ce2 . 2.480(15) yes
O38 . Ce2 . 2.431(13) yes
O39 . Ce2 . 2.568(15) yes
O40 . Ce2 . 2.474(16) yes
O41 . Ce2 . 2.454(11) yes
O42 . Ce2 . 2.466(11) yes
O42 . S201 . 1.521(6) yes
O42 . Ce2 . 2.466(11) yes
O42 . S200 . 1.513(6) yes
O43 . Ce2 . 2.463(11) yes
Cl2 . Ce2 . 2.817(5) yes
V1 . V2 . 2.885(5) yes
V1 . V6 . 2.874(5) yes
V2 . V3 . 3.286(5) yes
V2 . V7 . 3.041(6) yes
V3 . V4 . 2.868(5) yes
V3 . V9 . 3.050(6) yes
V4 . V5 . 2.898(5) yes
V5 . V6 . 3.287(5) yes
V5 . V10 . 3.045(5) yes
V6 . V12 . 3.050(6) yes
V7 . V8 . 2.870(5) yes
V8 . V9 . 2.883(5) yes
V10 . V11 . 2.860(5) yes
V11 . V12 . 2.862(5) yes
Ce1 . O360 . 2.57(2) yes
Ce1 . O350 . 2.54(3) yes
Ce1 . O361 . 2.385(16) yes
Ce1 . O350 . 2.54(3) yes
Ce1 . O360 . 2.57(2) yes
Ce1 . O351 . 2.336(10) yes
Ce1 . O361 . 2.385(16) yes
Ce1 . O351 . 2.336(10) yes
Ce2 . S201 . 3.534(13) yes
S110 . C120 . 1.780(6) yes
S110 . C131 . 1.781(6) yes
S110 . O360 . 1.517(6) yes
S111 . C121 . 1.780(6) yes
S111 . C130 . 1.781(6) yes
S111 . O361 . 1.517(6) yes
C120 . H1201 . 0.960 no
C120 . H1202 . 0.960 no
C120 . H1203 . 0.960 no
C121 . H1211 . 1.081 no
C121 . H1212 . 1.079 no
C121 . H1213 . 1.080 no
C130 . H1301 . 0.959 no
C130 . H1302 . 0.960 no
C130 . H1303 . 0.960 no
C131 . H1311 . 0.969 no
C131 . H1312 . 0.969 no
C131 . H1313 . 0.969 no
S200 . C320 . 1.761(6) yes
S200 . C330 . 1.761(6) yes
S201 . C321 . 1.761(6) yes
S201 . C331 . 1.761(6) yes
C320 . H3201 . 0.961 no
C320 . H3202 . 0.960 no
C320 . H3203 . 0.959 no
C321 . H3211 . 1.030 no
C321 . H3212 . 1.031 no
C321 . H3213 . 1.031 no
C330 . H3301 . 0.959 no
C330 . H3302 . 0.960 no
C330 . H3303 . 0.960 no
C331 . H3311 . 0.950 no
C331 . H3312 . 0.950 no
C331 . H3313 . 0.950 no
S210 . O450 . 1.353(6) yes
S210 . C210 . 1.685(6) yes
S210 . C200 . 1.684(6) yes
S211 . O451 . 1.353(6) yes
S211 . C211 . 1.684(6) yes
S211 . C201 . 1.684(6) yes
C210 . H2101 . 0.960 no
C210 . H2102 . 0.960 no
C210 . H2103 . 0.960 no
C211 . H2111 . 0.950 no
C211 . H2112 . 0.950 no
C211 . H2113 . 0.950 no
C200 . H2001 . 1.034 no
C200 . H2002 . 1.034 no
C200 . H2003 . 1.034 no
C201 . H2011 . 1.126 no
C201 . H2012 . 1.126 no
C201 . H2013 . 1.127 no
O440 . S221 . 1.353(6) yes
O441 . S220 . 1.353(6) yes
S220 . C180 . 1.683(6) yes
S220 . C190 . 1.684(6) yes
S221 . C181 . 1.685(6) yes
S221 . C191 . 1.684(6) yes
C180 . H1801 . 0.950 no
C180 . H1802 . 0.950 no
C180 . H1803 . 0.950 no
C181 . H1811 . 0.960 no
C181 . H1812 . 0.959 no
C181 . H1813 . 0.960 no
C190 . H1901 . 1.053 no
C190 . H1902 . 1.053 no
C190 . H1903 . 1.053 no
C191 . H1911 . 0.967 no
C191 . H1912 . 0.966 no
C191 . H1913 . 0.966 no
S1 . O350 . 1.686(6) yes
C350 . H3501 . 0.960 no
C350 . H3502 . 0.960 no
C350 . H3503 . 0.961 no
C351 . H3511 . 1.033 no
C351 . H3512 . 1.033 no
C351 . H3513 . 1.034 no
C340 . H3401 . 0.961 no
C340 . H3402 . 0.960 no
C340 . H3403 . 0.961 no
C341 . H3411 . 0.994 no
C341 . H3412 . 0.993 no
C341 . H3413 . 0.993 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
S1 . C10 . H101 . 125.2 no
S1 . C10 . H102 . 118.3 no
H101 . C10 . H102 . 110.9 no
S1 . C10 . H103 . 83.8 no
H101 . C10 . H103 . 103.8 no
H102 . C10 . H103 . 107.1 no
S10 . C10 . H101 . 95.1 no
S10 . C10 . H102 . 105.2 no
H101 . C10 . H102 . 110.9 no
S10 . C10 . H103 . 133.2 no
H101 . C10 . H103 . 103.8 no
H102 . C10 . H103 . 107.1 no
S1 . C11 . H111 . 124.5 no
S1 . C11 . H112 . 81.9 no
H111 . C11 . H112 . 104.3 no
S1 . C11 . H113 . 120.0 no
H111 . C11 . H113 . 110.8 no
H112 . C11 . H113 . 106.7 no
S10 . C11 . H111 . 96.6 no
S10 . C11 . H112 . 132.0 no
H111 . C11 . H112 . 104.3 no
S10 . C11 . H113 . 105.3 no
H111 . C11 . H113 . 110.8 no
H112 . C11 . H113 . 106.7 no
S12 . C14 . H141 . 109.6 no
S12 . C14 . H142 . 108.8 no
H141 . C14 . H142 . 109.5 no
S12 . C14 . H143 . 110.1 no
H141 . C14 . H143 . 109.4 no
H142 . C14 . H143 . 109.4 no
S12 . C15 . H151 . 109.2 no
S12 . C15 . H152 . 109.6 no
H151 . C15 . H152 . 109.5 no
S12 . C15 . H153 . 109.3 no
H151 . C15 . H153 . 109.6 no
H152 . C15 . H153 . 109.6 no
S13 . C16 . H161 . 110.4 no
S13 . C16 . H162 . 109.8 no
H161 . C16 . H162 . 109.5 no
S13 . C16 . H163 . 108.4 no
H161 . C16 . H163 . 109.3 no
H162 . C16 . H163 . 109.4 no
S13 . C17 . H171 . 109.4 no
S13 . C17 . H172 . 110.5 no
H171 . C17 . H172 . 109.4 no
S13 . C17 . H173 . 108.5 no
H171 . C17 . H173 . 109.5 no
H172 . C17 . H173 . 109.6 no
S14 . C22 . H221 . 110.5 no
S14 . C22 . H222 . 109.0 no
H221 . C22 . H222 . 109.4 no
S14 . C22 . H223 . 109.0 no
H221 . C22 . H223 . 109.5 no
H222 . C22 . H223 . 109.5 no
S14 . C23 . H231 . 108.2 no
S14 . C23 . H232 . 108.6 no
H231 . C23 . H232 . 111.1 no
S14 . C23 . H233 . 106.4 no
H231 . C23 . H233 . 111.2 no
H232 . C23 . H233 . 111.2 no
S16 . C24 . H241 . 107.7 no
S16 . C24 . H242 . 106.9 no
H241 . C24 . H242 . 111.7 no
S16 . C24 . H243 . 107.1 no
H241 . C24 . H243 . 111.7 no
H242 . C24 . H243 . 111.5 no
S16 . C25 . H251 . 109.1 no
S16 . C25 . H252 . 109.7 no
H251 . C25 . H252 . 109.5 no
S16 . C25 . H253 . 109.8 no
H251 . C25 . H253 . 109.3 no
H252 . C25 . H253 . 109.4 no
S17 . C26 . H261 . 110.1 no
S17 . C26 . H262 . 106.8 no
H261 . C26 . H262 . 109.6 no
S17 . C26 . H263 . 111.1 no
H261 . C26 . H263 . 109.6 no
H262 . C26 . H263 . 109.6 no
S17 . C27 . H271 . 109.7 no
S17 . C27 . H272 . 109.5 no
H271 . C27 . H272 . 109.5 no
S17 . C27 . H273 . 109.2 no
H271 . C27 . H273 . 109.5 no
H272 . C27 . H273 . 109.4 no
S19 . C28 . H281 . 109.5 no
S19 . C28 . H282 . 110.1 no
H281 . C28 . H282 . 109.5 no
S19 . C28 . H283 . 109.0 no
H281 . C28 . H283 . 109.5 no
H282 . C28 . H283 . 109.2 no
S19 . C29 . H291 . 110.0 no
S19 . C29 . H292 . 109.1 no
H291 . C29 . H292 . 109.4 no
S19 . C29 . H293 . 109.3 no
H291 . C29 . H293 . 109.5 no
H292 . C29 . H293 . 109.5 no
S18 . C30 . H301 . 109.6 no
S18 . C30 . H302 . 109.1 no
H301 . C30 . H302 . 109.5 no
S18 . C30 . H303 . 110.0 no
H301 . C30 . H303 . 109.4 no
H302 . C30 . H303 . 109.3 no
S18 . C31 . H311 . 109.2 no
S18 . C31 . H312 . 109.5 no
H311 . C31 . H312 . 109.3 no
S18 . C31 . H313 . 109.7 no
H311 . C31 . H313 . 109.5 no
H312 . C31 . H313 . 109.6 no
C10 . S10 . C11 . 100.63(6) yes
C10 . S10 . O351 . 99.61(6) yes
C11 . S10 . O351 . 99.61(6) yes
C14 . S12 . C15 . 95.99(6) yes
C14 . S12 . O34 . 105.55(6) yes
C15 . S12 . O34 . 105.55(6) yes
C16 . S13 . C17 . 97.5(13) yes
C16 . S13 . O33 . 104.2(12) yes
C17 . S13 . O33 . 104.6(10) yes
C22 . S14 . C23 . 98.0(15) yes
C22 . S14 . O37 . 107.5(12) yes
C23 . S14 . O37 . 106.4(13) yes
O43 . S15 . C351 . 105.59(6) yes
O43 . S15 . C341 . 105.59(6) yes
C351 . S15 . C341 . 102.46(6) yes
O43 . S15 . C350 . 105.59(6) yes
O43 . S15 . C340 . 105.58(6) yes
C350 . S15 . C340 . 102.46(6) yes
C25 . S16 . C24 . 100.6(12) yes
C25 . S16 . O38 . 101.2(10) yes
C24 . S16 . O38 . 106.0(11) yes
C27 . S17 . C26 . 99.6(15) yes
C27 . S17 . O39 . 106.1(12) yes
C26 . S17 . O39 . 105.1(13) yes
C31 . S18 . C30 . 98.7(12) yes
C31 . S18 . O40 . 104.8(12) yes
C30 . S18 . O40 . 102.7(13) yes
C31 . S18 . Ce2 . 129.7(8) yes
C30 . S18 . Ce2 . 114.1(9) yes
O40 . S18 . Ce2 . 33.7(6) yes
C29 . S19 . C28 . 96.70(6) yes
C29 . S19 . O41 . 105.43(6) yes
C28 . S19 . O41 . 105.43(6) yes
C29 . S19 . Ce2 . 105.3(5) yes
C28 . S19 . Ce2 . 135.4(5) yes
O41 . S19 . Ce2 . 31.5(5) yes
V1 . O13 . V6 . 100.9(7) yes
V1 . O13 . Ce1 . 106.1(6) yes
V6 . O13 . Ce1 . 138.9(7) yes
V1 . O14 . V2 . 101.6(7) yes
V1 . O14 . Ce1 . 106.2(6) yes
V2 . O14 . Ce1 . 139.1(8) yes
V3 . O15 . V4 . 102.2(7) yes
V3 . O15 . Ce1 . 138.4(8) yes
V4 . O15 . Ce1 . 106.1(6) yes
V4 . O16 . V5 . 103.1(8) yes
V4 . O16 . Ce1 . 106.8(7) yes
V5 . O16 . Ce1 . 139.4(8) yes
V2 . O17 . V3 . 134.4(9) yes
V5 . O18 . V6 . 132.6(8) yes
V1 . O19 . V6 . 96.7(7) yes
V1 . O19 . V12 . 141.2(8) yes
V6 . O19 . V12 . 102.1(6) yes
V1 . O20 . V2 . 96.9(7) yes
V1 . O20 . V7 . 140.4(8) yes
V2 . O20 . V7 . 101.6(7) yes
V4 . O21 . V5 . 97.8(6) yes
V4 . O21 . V10 . 138.8(8) yes
V5 . O21 . V10 . 101.2(7) yes
V3 . O22 . V4 . 96.0(7) yes
V3 . O22 . V9 . 101.7(7) yes
V4 . O22 . V9 . 140.7(9) yes
V5 . O23 . V10 . 103.2(7) yes
V5 . O23 . V11 . 143.5(8) yes
V10 . O23 . V11 . 94.2(6) yes
V3 . O24 . V8 . 140.5(8) yes
V3 . O24 . V9 . 104.8(7) yes
V8 . O24 . V9 . 94.8(7) yes
V6 . O25 . V11 . 145.0(9) yes
V6 . O25 . V12 . 104.4(7) yes
V11 . O25 . V12 . 93.4(7) yes
V2 . O26 . V7 . 102.9(7) yes
V2 . O26 . V8 . 144.2(9) yes
V7 . O26 . V8 . 95.3(8) yes
V7 . O27 . V12 . 142.0(8) yes
V9 . O28 . V10 . 139.2(8) yes
V7 . O29 . V8 . 104.6(9) yes
V11 . O30 . V12 . 107.0(9) yes
V8 . O31 . V9 . 104.5(9) yes
V10 . O32 . V11 . 105.2(9) yes
S13 . O33 . Ce1 . 135.0(9) yes
S12 . O34 . Ce1 . 144.5(10) yes
S14 . O37 . Ce2 . 138.2(9) yes
S16 . O38 . Ce2 . 133.2(8) yes
S17 . O39 . Ce2 . 125.6(9) yes
S18 . O40 . Ce2 . 126.7(10) yes
S19 . O41 . Ce2 . 130.0(7) yes
Ce2 . O42 . S201 . 123.0(9) yes
Ce2 . O42 . S200 . 133.3(9) yes
S15 . O43 . Ce2 . 136.3(8) yes
O20 . V1 . O14 . 81.2(7) yes
O20 . V1 . O19 . 92.6(6) yes
O14 . V1 . O19 . 147.2(6) yes
O20 . V1 . O13 . 148.4(6) yes
O14 . V1 . O13 . 86.3(6) yes
O19 . V1 . O13 . 82.4(6) yes
O20 . V1 . O1 . 105.7(7) yes
O14 . V1 . O1 . 105.3(8) yes
O19 . V1 . O1 . 107.4(7) yes
O13 . V1 . O1 . 105.6(8) yes
O20 . V1 . V2 . 42.6(5) yes
O14 . V1 . V2 . 38.7(5) yes
O19 . V1 . V2 . 125.5(5) yes
O13 . V1 . V2 . 118.2(4) yes
O1 . V1 . V2 . 113.0(6) yes
O20 . V1 . V6 . 126.5(5) yes
O14 . V1 . V6 . 118.5(5) yes
O19 . V1 . V6 . 42.9(5) yes
O13 . V1 . V6 . 39.6(4) yes
O1 . V1 . V6 . 114.0(6) yes
V2 . V1 . V6 . 132.26(15) yes
V1 . V2 . O20 . 40.4(5) yes
V1 . V2 . O26 . 111.0(5) yes
O20 . V2 . O26 . 78.2(7) yes
V1 . V2 . O14 . 39.8(5) yes
O20 . V2 . O14 . 80.1(7) yes
O26 . V2 . O14 . 141.3(6) yes
V1 . V2 . O17 . 127.7(5) yes
O20 . V2 . O17 . 152.1(7) yes
O26 . V2 . O17 . 89.5(7) yes
O14 . V2 . O17 . 95.1(7) yes
V1 . V2 . O2 . 112.6(7) yes
O20 . V2 . O2 . 102.7(8) yes
O26 . V2 . O2 . 107.8(8) yes
O14 . V2 . O2 . 108.1(8) yes
O17 . V2 . O2 . 104.9(8) yes
V1 . V2 . V3 . 112.39(14) yes
O20 . V2 . V3 . 129.6(4) yes
O26 . V2 . V3 . 79.8(4) yes
O14 . V2 . V3 . 90.0(5) yes
O17 . V2 . V3 . 22.6(5) yes
V1 . V2 . V7 . 75.07(14) yes
O20 . V2 . V7 . 39.0(5) yes
O26 . V2 . V7 . 39.2(5) yes
O14 . V2 . V7 . 113.3(5) yes
O17 . V2 . V7 . 124.7(5) yes
O2 . V2 . V3 . 127.2(7) yes
O2 . V2 . V7 . 109.2(7) yes
V3 . V2 . V7 . 107.72(15) yes
O22 . V3 . O24 . 76.7(6) yes
O22 . V3 . O15 . 78.9(6) yes
O24 . V3 . O15 . 141.6(6) yes
O22 . V3 . O17 . 152.3(7) yes
O24 . V3 . O17 . 92.6(7) yes
O15 . V3 . O17 . 95.5(7) yes
O22 . V3 . V2 . 129.3(5) yes
O24 . V3 . V2 . 82.9(5) yes
O15 . V3 . V2 . 90.2(5) yes
O17 . V3 . V2 . 23.0(5) yes
O22 . V3 . O3 . 102.7(8) yes
O24 . V3 . O3 . 107.5(8) yes
O15 . V3 . O3 . 106.5(8) yes
O17 . V3 . O3 . 104.9(8) yes
V2 . V3 . O3 . 127.8(7) yes
O22 . V3 . V4 . 40.1(4) yes
O24 . V3 . V4 . 110.2(5) yes
O15 . V3 . V4 . 39.0(4) yes
O17 . V3 . V4 . 127.5(5) yes
V2 . V3 . V4 . 112.00(14) yes
O22 . V3 . V9 . 38.3(4) yes
O24 . V3 . V9 . 38.4(4) yes
O15 . V3 . V9 . 111.7(5) yes
O17 . V3 . V9 . 125.9(6) yes
V2 . V3 . V9 . 108.25(15) yes
O3 . V3 . V4 . 111.5(6) yes
O3 . V3 . V9 . 110.3(7) yes
V4 . V3 . V9 . 74.09(13) yes
V3 . V4 . O21 . 128.0(5) yes
V3 . V4 . O16 . 117.4(5) yes
O21 . V4 . O16 . 80.5(7) yes
V3 . V4 . O22 . 43.9(5) yes
O21 . V4 . O22 . 93.8(7) yes
O16 . V4 . O22 . 147.3(7) yes
V3 . V4 . O15 . 38.8(5) yes
O21 . V4 . O15 . 149.0(7) yes
O16 . V4 . O15 . 86.2(6) yes
O22 . V4 . O15 . 82.6(7) yes
V3 . V4 . O4 . 113.6(7) yes
O21 . V4 . O4 . 105.1(8) yes
O16 . V4 . O4 . 106.8(8) yes
O22 . V4 . O4 . 105.8(8) yes
O15 . V4 . O4 . 105.5(8) yes
V3 . V4 . V5 . 132.03(15) yes
O21 . V4 . V5 . 42.5(4) yes
O16 . V4 . V5 . 38.1(5) yes
O22 . V4 . V5 . 126.4(5) yes
O15 . V4 . V5 . 118.0(5) yes
O4 . V4 . V5 . 113.6(7) yes
V4 . V5 . O21 . 39.7(4) yes
V4 . V5 . O23 . 110.5(4) yes
O21 . V5 . O23 . 78.5(6) yes
V4 . V5 . O16 . 38.8(5) yes
O21 . V5 . O16 . 78.4(6) yes
O23 . V5 . O16 . 140.2(6) yes
V4 . V5 . O18 . 128.3(5) yes
O21 . V5 . O18 . 153.7(6) yes
O23 . V5 . O18 . 90.9(7) yes
O16 . V5 . O18 . 95.8(7) yes
V4 . V5 . O5 . 112.8(6) yes
O21 . V5 . O5 . 102.2(8) yes
O23 . V5 . O5 . 107.0(8) yes
O16 . V5 . O5 . 109.3(8) yes
O18 . V5 . O5 . 103.9(8) yes
V4 . V5 . V6 . 112.65(14) yes
O21 . V5 . V6 . 130.1(4) yes
O23 . V5 . V6 . 80.4(4) yes
O16 . V5 . V6 . 90.4(5) yes
O18 . V5 . V6 . 23.6(5) yes
V4 . V5 . V10 . 74.21(13) yes
O21 . V5 . V10 . 39.2(5) yes
O23 . V5 . V10 . 39.3(4) yes
O16 . V5 . V10 . 111.3(5) yes
O18 . V5 . V10 . 126.0(5) yes
O5 . V5 . V6 . 127.2(7) yes
O5 . V5 . V10 . 109.2(7) yes
V6 . V5 . V10 . 107.77(15) yes
V1 . V6 . O19 . 40.4(4) yes
V1 . V6 . O25 . 111.2(5) yes
O19 . V6 . O25 . 78.0(6) yes
V1 . V6 . O13 . 39.5(5) yes
O19 . V6 . O13 . 79.9(6) yes
O25 . V6 . O13 . 141.2(6) yes
V1 . V6 . O18 . 126.9(5) yes
O19 . V6 . O18 . 152.4(6) yes
O25 . V6 . O18 . 91.3(7) yes
O13 . V6 . O18 . 93.8(7) yes
V1 . V6 . V5 . 111.58(14) yes
O19 . V6 . V5 . 128.6(4) yes
O25 . V6 . V5 . 80.4(5) yes
O13 . V6 . V5 . 89.2(5) yes
O18 . V6 . V5 . 23.8(5) yes
V1 . V6 . O6 . 111.4(6) yes
O19 . V6 . O6 . 102.3(8) yes
O25 . V6 . O6 . 108.2(8) yes
O13 . V6 . O6 . 107.4(7) yes
O18 . V6 . O6 . 105.2(8) yes
V1 . V6 . V12 . 75.09(13) yes
O19 . V6 . V12 . 38.8(4) yes
O25 . V6 . V12 . 39.3(5) yes
O13 . V6 . V12 . 113.0(5) yes
O18 . V6 . V12 . 126.3(5) yes
V5 . V6 . O6 . 128.8(6) yes
V5 . V6 . V12 . 107.64(14) yes
O6 . V6 . V12 . 109.2(7) yes
V2 . V7 . O26 . 38.0(5) yes
V2 . V7 . O20 . 39.4(4) yes
O26 . V7 . O20 . 77.3(7) yes
V2 . V7 . O29 . 113.4(6) yes
O26 . V7 . O29 . 78.3(8) yes
O20 . V7 . O29 . 146.5(7) yes
V2 . V7 . O27 . 123.2(5) yes
O26 . V7 . O27 . 147.1(6) yes
O20 . V7 . O27 . 89.7(7) yes
O29 . V7 . O27 . 98.6(8) yes
V2 . V7 . O7 . 109.8(7) yes
O26 . V7 . O7 . 107.8(9) yes
O20 . V7 . O7 . 103.6(8) yes
O29 . V7 . O7 . 105.5(9) yes
O27 . V7 . O7 . 104.5(9) yes
V2 . V7 . V8 . 76.07(14) yes
O26 . V7 . V8 . 41.6(5) yes
O20 . V7 . V8 . 112.6(4) yes
O29 . V7 . V8 . 37.5(6) yes
O27 . V7 . V8 . 124.0(4) yes
O7 . V7 . V8 . 117.5(8) yes
V7 . V8 . O24 . 122.5(4) yes
V7 . V8 . O26 . 43.1(5) yes
O24 . V8 . O26 . 89.0(7) yes
V7 . V8 . O31 . 122.3(6) yes
O24 . V8 . O31 . 79.3(7) yes
O26 . V8 . O31 . 148.3(7) yes
V7 . V8 . O29 . 37.9(5) yes
O24 . V8 . O29 . 150.5(7) yes
O26 . V8 . O29 . 80.3(7) yes
O31 . V8 . O29 . 95.5(8) yes
V7 . V8 . O8 . 117.5(7) yes
O24 . V8 . O8 . 103.6(9) yes
O26 . V8 . O8 . 106.8(9) yes
O31 . V8 . O8 . 104.6(9) yes
O29 . V8 . O8 . 105.8(10) yes
V7 . V8 . V9 . 127.83(17) yes
O24 . V8 . V9 . 42.6(5) yes
O26 . V8 . V9 . 121.0(5) yes
O31 . V8 . V9 . 37.5(5) yes
O29 . V8 . V9 . 122.9(6) yes
O8 . V8 . V9 . 114.6(7) yes
V8 . V9 . V3 . 75.19(14) yes
V8 . V9 . O24 . 42.6(5) yes
V3 . V9 . O24 . 36.8(4) yes
V8 . V9 . O22 . 112.5(5) yes
V3 . V9 . O22 . 39.9(5) yes
O24 . V9 . O22 . 76.7(6) yes
V8 . V9 . O31 . 38.1(6) yes
V3 . V9 . O31 . 113.1(6) yes
O24 . V9 . O31 . 79.9(7) yes
O22 . V9 . O31 . 146.7(7) yes
V8 . V9 . O28 . 126.6(5) yes
V3 . V9 . O28 . 124.7(5) yes
O24 . V9 . O28 . 150.9(6) yes
O22 . V9 . O28 . 90.1(7) yes
O31 . V9 . O28 . 99.3(8) yes
V8 . V9 . O9 . 115.1(7) yes
V3 . V9 . O9 . 109.3(7) yes
O24 . V9 . O9 . 104.4(8) yes
O22 . V9 . O9 . 104.2(8) yes
O31 . V9 . O9 . 104.3(9) yes
O28 . V9 . O9 . 104.0(8) yes
V5 . V10 . O23 . 37.5(4) yes
V5 . V10 . O21 . 39.5(4) yes
O23 . V10 . O21 . 77.0(6) yes
V5 . V10 . O32 . 113.3(5) yes
O23 . V10 . O32 . 79.3(7) yes
O21 . V10 . O32 . 146.2(7) yes
V5 . V10 . O28 . 124.8(5) yes
O23 . V10 . O28 . 150.0(6) yes
O21 . V10 . O28 . 90.7(7) yes
O32 . V10 . O28 . 98.1(8) yes
V5 . V10 . O10 . 109.6(6) yes
O23 . V10 . O10 . 105.7(7) yes
O21 . V10 . O10 . 104.3(8) yes
O32 . V10 . O10 . 105.1(9) yes
O28 . V10 . O10 . 103.9(8) yes
V5 . V10 . V11 . 75.96(14) yes
O23 . V10 . V11 . 42.2(4) yes
O21 . V10 . V11 . 112.9(4) yes
O32 . V10 . V11 . 37.7(5) yes
O28 . V10 . V11 . 125.7(5) yes
O10 . V10 . V11 . 115.2(7) yes
V10 . V11 . O25 . 120.5(5) yes
V10 . V11 . O23 . 43.7(4) yes
O25 . V11 . O23 . 86.8(7) yes
V10 . V11 . O32 . 37.1(5) yes
O25 . V11 . O32 . 147.5(7) yes
O23 . V11 . O32 . 80.2(7) yes
V10 . V11 . O30 . 122.9(6) yes
O25 . V11 . O30 . 79.4(7) yes
O23 . V11 . O30 . 148.2(7) yes
O32 . V11 . O30 . 96.3(8) yes
V10 . V11 . O11 . 115.3(6) yes
O25 . V11 . O11 . 105.7(8) yes
O23 . V11 . O11 . 104.1(8) yes
O32 . V11 . O11 . 106.3(9) yes
O30 . V11 . O11 . 107.2(9) yes
V10 . V11 . V12 . 127.88(17) yes
O25 . V11 . V12 . 44.0(5) yes
O23 . V11 . V12 . 121.3(4) yes
O32 . V11 . V12 . 121.7(6) yes
O30 . V11 . V12 . 35.9(5) yes
O11 . V11 . V12 . 116.8(6) yes
V11 . V12 . O25 . 42.6(4) yes
V11 . V12 . V6 . 75.68(14) yes
O25 . V12 . V6 . 36.3(4) yes
V11 . V12 . O19 . 112.0(5) yes
O25 . V12 . O19 . 75.5(6) yes
V6 . V12 . O19 . 39.2(4) yes
V11 . V12 . O27 . 126.5(5) yes
O25 . V12 . O27 . 148.5(6) yes
V6 . V12 . O27 . 123.7(5) yes
O19 . V12 . O27 . 89.5(6) yes
V11 . V12 . O30 . 37.1(6) yes
O25 . V12 . O30 . 79.1(7) yes
V6 . V12 . O30 . 112.6(6) yes
O19 . V12 . O30 . 145.5(8) yes
O27 . V12 . O30 . 100.5(8) yes
V11 . V12 . O12 . 116.7(6) yes
O25 . V12 . O12 . 106.0(8) yes
V6 . V12 . O12 . 107.7(7) yes
O19 . V12 . O12 . 102.5(8) yes
O27 . V12 . O12 . 104.2(8) yes
O30 . V12 . O12 . 106.7(9) yes
O13 . Ce1 . O15 . 112.3(5) yes
O13 . Ce1 . O14 . 61.3(4) yes
O15 . Ce1 . O14 . 81.8(5) yes
O13 . Ce1 . O16 . 81.5(5) yes
O15 . Ce1 . O16 . 60.7(4) yes
O14 . Ce1 . O16 . 111.1(5) yes
O13 . Ce1 . O33 . 151.3(5) yes
O15 . Ce1 . O33 . 78.4(5) yes
O14 . Ce1 . O33 . 147.2(5) yes
O16 . Ce1 . O33 . 81.3(5) yes
O13 . Ce1 . O34 . 79.2(5) yes
O15 . Ce1 . O34 . 129.0(5) yes
O14 . Ce1 . O34 . 138.1(5) yes
O16 . Ce1 . O34 . 73.3(5) yes
O33 . Ce1 . O34 . 73.8(6) yes
O13 . Ce1 . O360 . 129.3(7) yes
O15 . Ce1 . O360 . 84.6(7) yes
O14 . Ce1 . O360 . 75.7(8) yes
O16 . Ce1 . O360 . 142.1(7) yes
O33 . Ce1 . O360 . 76.6(8) yes
O13 . Ce1 . O350 . 76.4(7) yes
O15 . Ce1 . O350 . 155.6(5) yes
O14 . Ce1 . O350 . 83.2(6) yes
O16 . Ce1 . O350 . 143.4(6) yes
O33 . Ce1 . O350 . 105.1(7) yes
O34 . Ce1 . O360 . 127.5(8) yes
O34 . Ce1 . O350 . 74.1(5) yes
O360 . Ce1 . O350 . 73.0(8) yes
O13 . Ce1 . O15 . 112.3(5) yes
O13 . Ce1 . O14 . 61.3(4) yes
O15 . Ce1 . O14 . 81.8(5) yes
O13 . Ce1 . O16 . 81.5(5) yes
O15 . Ce1 . O16 . 60.7(4) yes
O14 . Ce1 . O16 . 111.1(5) yes
O13 . Ce1 . O33 . 151.3(5) yes
O15 . Ce1 . O33 . 78.4(5) yes
O14 . Ce1 . O33 . 147.2(5) yes
O16 . Ce1 . O33 . 81.3(5) yes
O13 . Ce1 . O34 . 79.2(5) yes
O15 . Ce1 . O34 . 129.0(5) yes
O14 . Ce1 . O34 . 138.1(5) yes
O16 . Ce1 . O34 . 73.3(5) yes
O33 . Ce1 . O34 . 73.8(6) yes
O13 . Ce1 . O361 . 129.4(7) yes
O15 . Ce1 . O361 . 75.8(6) yes
O14 . Ce1 . O361 . 71.5(7) yes
O16 . Ce1 . O361 . 134.8(6) yes
O33 . Ce1 . O361 . 78.4(7) yes
O13 . Ce1 . O350 . 76.4(7) yes
O15 . Ce1 . O350 . 155.6(5) yes
O14 . Ce1 . O350 . 83.2(6) yes
O16 . Ce1 . O350 . 143.4(6) yes
O33 . Ce1 . O350 . 105.1(7) yes
O34 . Ce1 . O361 . 136.0(7) yes
O34 . Ce1 . O350 . 74.1(5) yes
O361 . Ce1 . O350 . 81.2(7) yes
O13 . Ce1 . O15 . 112.3(5) yes
O13 . Ce1 . O14 . 61.3(4) yes
O15 . Ce1 . O14 . 81.8(5) yes
O13 . Ce1 . O16 . 81.5(5) yes
O15 . Ce1 . O16 . 60.7(4) yes
O14 . Ce1 . O16 . 111.1(5) yes
O13 . Ce1 . O33 . 151.3(5) yes
O15 . Ce1 . O33 . 78.4(5) yes
O14 . Ce1 . O33 . 147.2(5) yes
O16 . Ce1 . O33 . 81.3(5) yes
O13 . Ce1 . O34 . 79.2(5) yes
O15 . Ce1 . O34 . 129.0(5) yes
O14 . Ce1 . O34 . 138.1(5) yes
O16 . Ce1 . O34 . 73.3(5) yes
O33 . Ce1 . O34 . 73.8(6) yes
O13 . Ce1 . O360 . 129.3(7) yes
O15 . Ce1 . O360 . 84.6(7) yes
O14 . Ce1 . O360 . 75.7(8) yes
O16 . Ce1 . O360 . 142.1(7) yes
O33 . Ce1 . O360 . 76.6(8) yes
O13 . Ce1 . O351 . 82.4(5) yes
O15 . Ce1 . O351 . 151.6(5) yes
O14 . Ce1 . O351 . 85.0(5) yes
O16 . Ce1 . O351 . 147.6(5) yes
O33 . Ce1 . O351 . 100.4(5) yes
O34 . Ce1 . O360 . 127.5(8) yes
O34 . Ce1 . O351 . 76.1(5) yes
O360 . Ce1 . O351 . 67.8(8) yes
O13 . Ce1 . O15 . 112.3(5) yes
O13 . Ce1 . O14 . 61.3(4) yes
O15 . Ce1 . O14 . 81.8(5) yes
O13 . Ce1 . O16 . 81.5(5) yes
O15 . Ce1 . O16 . 60.7(4) yes
O14 . Ce1 . O16 . 111.1(5) yes
O13 . Ce1 . O33 . 151.3(5) yes
O15 . Ce1 . O33 . 78.4(5) yes
O14 . Ce1 . O33 . 147.2(5) yes
O16 . Ce1 . O33 . 81.3(5) yes
O13 . Ce1 . O34 . 79.2(5) yes
O15 . Ce1 . O34 . 129.0(5) yes
O14 . Ce1 . O34 . 138.1(5) yes
O16 . Ce1 . O34 . 73.3(5) yes
O33 . Ce1 . O34 . 73.8(6) yes
O13 . Ce1 . O361 . 129.4(7) yes
O15 . Ce1 . O361 . 75.8(6) yes
O14 . Ce1 . O361 . 71.5(7) yes
O16 . Ce1 . O361 . 134.8(6) yes
O33 . Ce1 . O361 . 78.4(7) yes
O13 . Ce1 . O351 . 82.4(5) yes
O15 . Ce1 . O351 . 151.6(5) yes
O14 . Ce1 . O351 . 85.0(5) yes
O16 . Ce1 . O351 . 147.6(5) yes
O33 . Ce1 . O351 . 100.4(5) yes
O34 . Ce1 . O361 . 136.0(7) yes
O34 . Ce1 . O351 . 76.1(5) yes
O361 . Ce1 . O351 . 76.2(7) yes
O39 . Ce2 . Cl2 . 143.0(4) yes
O39 . Ce2 . O37 . 72.2(5) yes
Cl2 . Ce2 . O37 . 75.4(4) yes
O39 . Ce2 . O40 . 71.0(5) yes
Cl2 . Ce2 . O40 . 145.1(4) yes
O37 . Ce2 . O40 . 138.4(5) yes
O39 . Ce2 . O42 . 120.0(5) yes
Cl2 . Ce2 . O42 . 80.3(3) yes
O37 . Ce2 . O42 . 146.9(5) yes
O40 . Ce2 . O42 . 71.2(5) yes
O39 . Ce2 . O43 . 133.5(5) yes
Cl2 . Ce2 . O43 . 77.4(3) yes
O37 . Ce2 . O43 . 116.1(5) yes
O40 . Ce2 . O43 . 77.9(5) yes
O42 . Ce2 . O43 . 79.2(4) yes
O39 . Ce2 . O41 . 71.9(5) yes
Cl2 . Ce2 . O41 . 83.7(3) yes
O37 . Ce2 . O41 . 76.6(5) yes
O40 . Ce2 . O41 . 109.1(6) yes
O42 . Ce2 . O41 . 78.8(4) yes
O39 . Ce2 . O38 . 70.7(5) yes
Cl2 . Ce2 . O38 . 116.0(4) yes
O37 . Ce2 . O38 . 73.1(6) yes
O40 . Ce2 . O38 . 76.9(6) yes
O42 . Ce2 . O38 . 138.9(5) yes
O39 . Ce2 . S18 . 57.1(4) yes
Cl2 . Ce2 . S18 . 159.5(2) yes
O37 . Ce2 . S18 . 119.1(4) yes
O40 . Ce2 . S18 . 19.6(4) yes
O42 . Ce2 . S18 . 90.7(3) yes
O39 . Ce2 . S19 . 55.1(4) yes
Cl2 . Ce2 . S19 . 95.4(2) yes
O37 . Ce2 . S19 . 66.0(4) yes
O40 . Ce2 . S19 . 106.3(5) yes
O42 . Ce2 . S19 . 94.8(3) yes
O39 . Ce2 . S201 . 106.3(5) yes
Cl2 . Ce2 . S201 . 100.1(3) yes
O37 . Ce2 . S201 . 164.4(5) yes
O40 . Ce2 . S201 . 50.0(5) yes
O42 . Ce2 . S201 . 21.2(3) yes
O43 . Ce2 . O41 . 153.0(4) yes
O43 . Ce2 . O38 . 69.2(5) yes
O41 . Ce2 . O38 . 137.4(5) yes
O43 . Ce2 . S18 . 82.9(3) yes
O41 . Ce2 . S18 . 112.7(3) yes
O38 . Ce2 . S18 . 60.6(4) yes
O43 . Ce2 . S19 . 171.2(3) yes
O41 . Ce2 . S19 . 18.5(2) yes
O38 . Ce2 . S19 . 119.0(4) yes
S18 . Ce2 . S19 . 103.65(15) yes
O43 . Ce2 . S201 . 76.6(4) yes
O41 . Ce2 . S201 . 88.1(4) yes
O38 . Ce2 . S201 . 121.6(5) yes
S18 . Ce2 . S201 . 69.5(3) yes
S19 . Ce2 . S201 . 100.0(3) yes
C120 . S110 . C131 . 98.73(6) yes
C120 . S110 . O360 . 97.49(6) yes
C131 . S110 . O360 . 97.49(6) yes
C121 . S111 . C130 . 98.73(6) yes
C121 . S111 . O361 . 97.49(6) yes
C130 . S111 . O361 . 97.49(6) yes
S110 . C120 . H1201 . 113.6 no
S110 . C120 . H1202 . 111.9 no
H1201 . C120 . H1202 . 109.5 no
S110 . C120 . H1203 . 102.6 no
H1201 . C120 . H1203 . 109.5 no
H1202 . C120 . H1203 . 109.5 no
S111 . C121 . H1211 . 106.8 no
S111 . C121 . H1212 . 106.4 no
H1211 . C121 . H1212 . 112.6 no
S111 . C121 . H1213 . 105.5 no
H1211 . C121 . H1213 . 112.4 no
H1212 . C121 . H1213 . 112.5 no
S111 . C130 . H1301 . 109.7 no
S111 . C130 . H1302 . 110.2 no
H1301 . C130 . H1302 . 109.3 no
S111 . C130 . H1303 . 109.1 no
H1301 . C130 . H1303 . 109.2 no
H1302 . C130 . H1303 . 109.4 no
S110 . C131 . H1311 . 106.3 no
S110 . C131 . H1312 . 108.5 no
H1311 . C131 . H1312 . 109.9 no
S110 . C131 . H1313 . 112.1 no
H1311 . C131 . H1313 . 109.9 no
H1312 . C131 . H1313 . 110.0 no
Ce1 . O360 . S110 . 131.9(18) yes
Ce1 . O361 . S111 . 141.3(13) yes
O42 . S200 . C320 . 108.01(6) yes
O42 . S200 . C330 . 108.01(6) yes
C320 . S200 . C330 . 98.50(6) yes
O42 . S201 . Ce2 . 35.8(6) yes
O42 . S201 . C321 . 108.02(6) yes
Ce2 . S201 . C321 . 89.3(6) yes
O42 . S201 . C331 . 108.01(6) yes
Ce2 . S201 . C331 . 142.5(7) yes
C321 . S201 . C331 . 98.50(6) yes
S200 . C320 . H3201 . 109.2 no
S200 . C320 . H3202 . 109.4 no
H3201 . C320 . H3202 . 109.4 no
S200 . C320 . H3203 . 109.9 no
H3201 . C320 . H3203 . 109.6 no
H3202 . C320 . H3203 . 109.3 no
S201 . C321 . H3211 . 107.2 no
S201 . C321 . H3212 . 106.3 no
H3211 . C321 . H3212 . 111.5 no
S201 . C321 . H3213 . 108.5 no
H3211 . C321 . H3213 . 111.5 no
H3212 . C321 . H3213 . 111.6 no
S200 . C330 . H3301 . 108.8 no
S200 . C330 . H3302 . 109.9 no
H3301 . C330 . H3302 . 109.6 no
S200 . C330 . H3303 . 109.5 no
H3301 . C330 . H3303 . 109.5 no
H3302 . C330 . H3303 . 109.5 no
S201 . C331 . H3311 . 109.4 no
S201 . C331 . H3312 . 109.4 no
H3311 . C331 . H3312 . 109.5 no
S201 . C331 . H3313 . 109.6 no
H3311 . C331 . H3313 . 109.5 no
H3312 . C331 . H3313 . 109.5 no
O450 . S210 . C210 . 110.87(6) yes
O450 . S210 . C200 . 110.87(6) yes
C210 . S210 . C200 . 96.71(6) yes
O451 . S211 . C211 . 110.87(6) yes
O451 . S211 . C201 . 110.87(6) yes
C211 . S211 . C201 . 96.71(6) yes
S210 . C210 . H2101 . 107.6 no
S210 . C210 . H2102 . 110.4 no
H2101 . C210 . H2102 . 109.5 no
S210 . C210 . H2103 . 110.5 no
H2101 . C210 . H2103 . 109.4 no
H2102 . C210 . H2103 . 109.4 no
S211 . C211 . H2111 . 110.6 no
S211 . C211 . H2112 . 108.5 no
H2111 . C211 . H2112 . 109.5 no
S211 . C211 . H2113 . 109.3 no
H2111 . C211 . H2113 . 109.5 no
H2112 . C211 . H2113 . 109.5 no
S210 . C200 . H2001 . 106.8 no
S210 . C200 . H2002 . 106.1 no
H2001 . C200 . H2002 . 111.6 no
S210 . C200 . H2003 . 108.9 no
H2001 . C200 . H2003 . 111.6 no
H2002 . C200 . H2003 . 111.5 no
S211 . C201 . H2011 . 115.2 no
S211 . C201 . H2012 . 95.1 no
H2011 . C201 . H2012 . 111.7 no
S211 . C201 . H2013 . 110.5 no
H2011 . C201 . H2013 . 111.7 no
H2012 . C201 . H2013 . 111.6 no
O441 . S220 . C180 . 110.87(6) yes
O441 . S220 . C190 . 110.87(6) yes
C180 . S220 . C190 . 96.71(6) yes
O440 . S221 . C181 . 110.87(6) yes
O440 . S221 . C191 . 110.87(6) yes
C181 . S221 . C191 . 96.71(6) yes
S220 . C180 . H1801 . 109.5 no
S220 . C180 . H1802 . 109.7 no
H1801 . C180 . H1802 . 109.5 no
S220 . C180 . H1803 . 109.2 no
H1801 . C180 . H1803 . 109.5 no
H1802 . C180 . H1803 . 109.5 no
S221 . C181 . H1811 . 111.0 no
S221 . C181 . H1812 . 105.8 no
H1811 . C181 . H1812 . 109.4 no
S221 . C181 . H1813 . 111.6 no
H1811 . C181 . H1813 . 109.5 no
H1812 . C181 . H1813 . 109.5 no
S220 . C190 . H1901 . 109.8 no
S220 . C190 . H1902 . 102.9 no
H1901 . C190 . H1902 . 112.2 no
S220 . C190 . H1903 . 106.9 no
H1901 . C190 . H1903 . 112.2 no
H1902 . C190 . H1903 . 112.2 no
S221 . C191 . H1911 . 108.5 no
S221 . C191 . H1912 . 108.9 no
H1911 . C191 . H1912 . 109.7 no
S221 . C191 . H1913 . 110.4 no
H1911 . C191 . H1913 . 109.7 no
H1912 . C191 . H1913 . 109.7 no
C11 . S1 . C10 . 100.64(6) yes
C11 . S1 . O350 . 99.60(6) yes
C10 . S1 . O350 . 99.60(6) yes
Ce1 . O350 . S1 . 102.6(14) yes
S10 . O351 . Ce1 . 154.4(8) yes
S15 . C350 . H3501 . 109.2 no
S15 . C350 . H3502 . 108.9 no
H3501 . C350 . H3502 . 109.5 no
S15 . C350 . H3503 . 110.3 no
H3501 . C350 . H3503 . 109.5 no
H3502 . C350 . H3503 . 109.4 no
S15 . C351 . H3511 . 106.8 no
S15 . C351 . H3512 . 107.4 no
H3511 . C351 . H3512 . 111.6 no
S15 . C351 . H3513 . 107.3 no
H3511 . C351 . H3513 . 111.7 no
H3512 . C351 . H3513 . 111.7 no
S15 . C340 . H3401 . 108.5 no
S15 . C340 . H3402 . 111.0 no
H3401 . C340 . H3402 . 109.4 no
S15 . C340 . H3403 . 108.8 no
H3401 . C340 . H3403 . 109.6 no
H3402 . C340 . H3403 . 109.5 no
S15 . C341 . H3411 . 107.8 no
S15 . C341 . H3412 . 109.2 no
H3411 . C341 . H3412 . 110.6 no
S15 . C341 . H3413 . 107.9 no
H3411 . C341 . H3413 . 110.6 no
H3412 . C341 . H3413 . 110.5 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_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
C29 . H293 . O4 4_564 139.5(5) 0.962 2.521 3.31(3) yes
C28 . H281 . O6 3_545 124.7(5) 0.960 2.527 3.17(3) yes
C28 . H282 . O10 4_564 147.6(5) 0.959 2.423 3.27(3) yes
C23 . H231 . O11 3_545 150.2(7) 1.005 2.503 3.41(3) yes
C23 . H231 . O25 3_545 136.3(7) 1.005 2.531 3.33(3) yes
C330 . H3301 . O17 3_555 147.2(6) 0.959 2.473 3.32(3) yes
C330 . H3302 . C120 4_464 163.8(12) 0.960 2.007 2.94(3) yes
C331 . H3203 . C321 . 125(2) 1.135 1.845 2.67(3) yes
C321 . H3211 . C211 3_555 161.3(12) 1.030 2.109 3.10(3) yes
C321 . H3212 . C30 . 133.6(8) 1.031 2.426 3.22(3) yes
C321 . H3212 . O40 . 126.2(9) 1.031 1.852 2.60(3) yes
C321 . H3213 . O4 4_564 134.0(14) 1.031 1.520 2.36(3) yes
C31 . H313 . O450 3_555 168.5(9) 0.960 2.544 3.49(3) yes
C31 . H313 . O451 3_555 177.5(9) 0.960 2.539 3.50(3) yes
C25 . H251 . O28 1_455 171.3(6) 0.960 2.511 3.46(3) yes
C24 . H241 . O30 1_455 129.2(7) 1.033 2.373 3.13(3) yes
C26 . H261 . O450 . 140.1(9) 0.960 2.466 3.26(3) yes
C350 . H3501 . O8 3_555 129.5(5) 0.960 2.584 3.28(3) yes
C350 . H3502 . O30 1_455 162.9(5) 0.960 2.571 3.50(3) yes
C351 . H3502 . O30 1_455 142(3) 0.745 2.571 3.19(3) yes
C351 . H3511 . O8 3_555 130.8(5) 1.033 2.558 3.33(3) yes
C201 . H2013 . O3 2_456 151.8(11) 1.127 1.694 2.74(3) yes
C190 . H1903 . O5 . 167.1(8) 1.053 2.434 3.47(3) yes
C191 . H1903 . O5 . 170(2) 1.167 2.434 3.59(3) yes
C15 . H151 . O10 2_466 123.3(5) 0.960 2.589 3.22(3) yes
C15 . H151 . O23 2_466 167.9(6) 0.960 2.500 3.44(3) yes
C130 . H1301 . O9 2_456 159.2(6) 0.959 2.518 3.43(3) yes
C131 . H1311 . O9 2_456 120.3(8) 0.969 2.471 3.08(3) yes
C130 . H1312 . O17 . 173(3) 1.128 2.548 3.67(3) yes
C131 . H1312 . O17 . 139.1(9) 0.969 2.548 3.34(3) yes
C10 . H101 . O28 1_455 161.2(4) 0.960 2.510 3.43(3) yes
C331 . H3311 . C330 . 130.8(11) 0.950 1.086 1.85(3) yes
C331 . H3313 . O9 4_564 122.4(9) 0.950 2.489 3.10(3) yes
C331 . H3313 . O22 4_564 136.9(8) 0.950 2.532 3.29(3) yes
C180 . H1801 . O11 2_466 121.1(9) 0.950 2.546 3.14(3) yes
C180 . H1802 . O10 2_466 163.0(8) 0.950 2.569 3.49(3) yes



# start Validation Reply Form

_vrf_PLAT413_5Cl                 
;
PROBLEM: Short Inter XH3 .. XHn     H1803    ..H152     .       1.49 Ang.  
RESPONSE: The short distance is between the methyl groups of two 
disordered DMSO molecules
;

_vrf_PLAT214_5Cl                 
;
PROBLEM: Atom S221      (Anion/Solvent) ADP max/min Ratio        5.6 oblate
RESPONSE: This S atom is found in a minor component of a disorder model for 
solvent of crystallisation
;

# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_A
_database_code_depnum_ccdc_archive 'CCDC 1886630'
loop_
_audit_author_name
_audit_author_address
'Seb Pike'
;university of cambridge
United Kingdom
;
_audit_update_record             
;
2019-02-19 deposited with the CCDC.	2019-03-06 downloaded from the CCDC.
;
_audit_creation_date             2019-02-13
_audit_creation_method           CRYSTALS_ver_14.61

_oxford_structure_analysis_title 'SP_B1_0095 in P-1'
_chemical_name_systematic        '[H2V10O28][VO(DMSO)5]2'
_chemical_melting_point          .


_refine_special_details          
;
Several DMSO molecules were disordered and were modelled over 
two positions and restrained to maintain sensible geometries. 
One DMSO molecule showed disorder of the methyl groups and a
secondary minor disorder of the sulfur atom, due to this
complexity the sulphur was modelled over two positions (S11 and S50, 
82:18 percentage ratio) but the disordered methyl groups were only 
located for the major component (S11) and were modelled to give a 
combined occupancy of 100%

Hydrogen atoms were placed in calculated positions and treated 
using the riding model. Two protons were placed in calculated positions 
upon the V10O28 cage in positions where hydrogen bonding to nearby DMSO 
was possible, this position was verified by valence bond sum analysis 
of the VO bond lengths.
;

_cell_length_a                   11.9361(4)
_cell_length_b                   11.9973(4)
_cell_length_c                   13.9248(5)
_cell_angle_alpha                98.3028(13)
_cell_angle_beta                 111.4840(13)
_cell_angle_gamma                91.0122(13)
_cell_volume                     1830.65(7)

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

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'
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'
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'
Sm -5.3236 12.2178 24.0042 2.4727 19.4258 0.1964 13.4396 14.3996 2.8960
128.0070 2.2096 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            8

# Given Formula = C4 H12 F3 O1 S2 Sm1 V1 
# Dc =      2.89 Fooo =   1047.20 Mu =    605.71 M =   1594.42
# Found Formula = C3.15 H9.70 O5.32 S1.58 V1.50 
# Dc =      1.88 FOOO =   1047.20 Mu =    163.82 M =   1038.90

_chemical_formula_sum            'C3.15 H9.70 O5.32 S1.58 V1.50'
_chemical_formula_moiety         'C3.15 H9.70 O5.32 S1.58 V1.50'
_chemical_compound_source        'Lab 301, Chem Dept, Cambridge'
_chemical_formula_weight         259.72


_cell_measurement_reflns_used    24377
_cell_measurement_theta_min      7
_cell_measurement_theta_max      134
_cell_measurement_temperature    150

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_min          0.120
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_max          0.400

_exptl_crystal_density_diffrn    1.885
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1047.200
_exptl_absorpt_coefficient_mu    16.382

# Sheldrick geometric approximatio 0.05 0.14 
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.05
_exptl_absorpt_correction_T_max  0.14
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_measurement_method       ω/2θ

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      150
_diffrn_reflns_number            23234
_reflns_number_total             6508
_diffrn_reflns_av_R_equivalents  0.058

# Number of reflections with Friedels Law is 6508 
# Theoretical number of reflections is about 13117 


_diffrn_reflns_theta_min         3.457
_diffrn_reflns_theta_max         67.212
_diffrn_measured_fraction_theta_max 0.991

_diffrn_reflns_theta_full        67.212
_diffrn_measured_fraction_theta_full 0.991


_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_reflns_limit_h_min              -14
_reflns_limit_h_max              13
_reflns_limit_k_min              -14
_reflns_limit_k_max              14
_reflns_limit_l_min              0
_reflns_limit_l_max              16

_oxford_diffrn_Wilson_B_factor   3.84
_oxford_diffrn_Wilson_scale      331.46

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -1.70
_refine_diff_density_max         1.96


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         6477
_refine_ls_number_restraints     872
_refine_ls_number_parameters     535
_oxford_refine_ls_R_factor_ref   0.1117
_refine_ls_wR_factor_ref         0.3317
_refine_ls_goodness_of_fit_ref   1.4490
_refine_ls_shift/su_max          0.0438360
_refine_ls_shift/su_mean         0.0009643


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        6477
_refine_ls_R_factor_all          0.1117
_refine_ls_wR_factor_all         0.3317

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                5304
_refine_ls_R_factor_gt           0.0990
_refine_ls_wR_factor_gt          0.3128

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    mixed #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.20P)² + 0.00P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
C110 C 1.3391(10) 0.8654(18) 0.2918(18) 0.0615 0.32(2) Uani D . P 3 1 .
C121 C 0.8073(14) 0.8997(10) -0.1114(4) 0.0812 0.54(2) Uani D . P 4 1 .
C130 C 0.753(2) 0.9251(9) -0.1010(9) 0.0800 0.46(2) Uani D . P 4 2 .
C18 C 1.0652(11) 1.2147(9) 0.4540(8) 0.0671 1.0000 Uani . . . . . .
C19 C 1.0594(10) 1.3130(8) 0.2961(9) 0.0640 1.0000 Uani . . . . . .
O21 O 0.4138(10) 0.7325(9) 0.1166(5) 0.1364 1.0000 Uani D . . . . .
C21 C 0.4611(13) 0.7968(10) -0.0381(10) 0.1273 1.0000 Uani D . . . . .
S10 S 1.2067(2) 0.8405(2) 0.3182(2) 0.0613 1.0000 Uani D . . . . .
S11 S 0.8182(3) 0.8569(3) 0.0034(2) 0.0704 0.810(8) Uani D . P 6 1 .
S12 S 0.85658(19) 0.70404(17) 0.27471(15) 0.0478 1.0000 Uani D . . . . .
S13 S 0.72764(18) 1.05327(16) 0.27871(16) 0.0468 1.0000 Uani D . . . . .
S14 S 1.09057(17) 1.18098(16) 0.33493(16) 0.0465 1.0000 Uani . . . . . .
S15 S 0.4193(7) 0.6814(5) 0.0105(5) 0.1119 0.558(11) Uani D . P 5 2 .
S16 S 0.3506(8) 0.7840(6) 0.0169(6) 0.1133 0.442(11) Uani D . P 5 1 .
S17 S 1.0000 0.5000 0.0000 0.1496 0.6000 Uani DS . . 7 . .
O1 O 0.9936(6) 0.9391(5) 0.3806(4) 0.0541 1.0000 Uani . . . . . .
O2 O 0.8264(8) 0.3778(7) 0.3746(8) 0.0800 1.0000 Uani . . . . . .
O3 O 0.7191(5) 0.5723(4) 0.3991(5) 0.0445 1.0000 Uani . . . . . .
O4 O 0.7527(5) 0.4466(5) 0.5444(5) 0.0444 1.0000 Uani . . . . . .
O5 O 0.5305(4) 0.4684(3) 0.4187(4) 0.0290 1.0000 Uani . . . . . .
O6 O 0.6259(6) 0.7723(5) 0.4064(7) 0.0622 1.0000 Uani . . . . . .
O7 O 0.6471(4) 0.6431(4) 0.5589(4) 0.0375 1.0000 Uani . . . . . .
O8 O 0.4406(4) 0.6625(4) 0.4403(4) 0.0375 1.0000 Uani . . . . . .
O9 O 0.4495(8) 0.1526(5) 0.4079(7) 0.0773 1.0000 Uani . . . . . .
O10 O 0.6884(5) 0.5127(5) 0.7103(4) 0.0506 1.0000 Uani . . . . . .
O11 O 0.4093(6) 0.2952(5) 0.2693(5) 0.0601 1.0000 Uani . . . . . .
O12 O 0.6329(6) 0.2745(4) 0.3998(5) 0.0528 1.0000 Uani . . . . . .
O13 O 0.5973(7) 0.4033(5) 0.2531(5) 0.0598 1.0000 Uani . . . . . .
O14 O 0.4923(6) 0.5944(5) 0.2694(5) 0.0537 1.0000 Uani . . . . . .
O15 O 0.3735(9) 0.4197(9) 0.1148(5) 0.0927 1.0000 Uani . . . . . .
O16 O 0.7786(4) 0.9536(4) 0.2297(4) 0.0519 1.0000 Uani D . . . . .
O17 O 0.9772(5) 1.1060(5) 0.2603(4) 0.0451 1.0000 Uani . . . . . .
O18 O 0.9006(5) 0.9343(4) 0.0928(3) 0.0596 1.0000 Uani D . . . . .
O19 O 1.1223(4) 0.9201(4) 0.2544(4) 0.0517 1.0000 Uani D . . . . .
O20 O 0.9159(5) 0.7700(4) 0.2156(4) 0.0512 1.0000 Uani D . . . . .
C20 C 0.2687(9) 0.6691(11) -0.0789(8) 0.1369 1.0000 Uani D . . . . .
V1 V 0.95495(12) 0.93890(11) 0.25865(10) 0.0397 1.0000 Uani . . . . . .
V2 V 0.70169(14) 0.41218(13) 0.38699(13) 0.0518 1.0000 Uani . . . . . .
V3 V 0.59244(12) 0.64463(10) 0.40868(11) 0.0407 1.0000 Uani . . . . . .
V4 V 0.63641(10) 0.48631(10) 0.57919(9) 0.0335 1.0000 Uani . . . . . .
V5 V 0.48338(15) 0.28114(10) 0.40696(13) 0.0508 1.0000 Uani . . . . . .
V6 V 0.44381(16) 0.43352(15) 0.23758(11) 0.0581 1.0000 Uani . . . . . .
C140 C 0.9520(15) 0.5921(15) 0.312(2) 0.0466 0.54(4) Uani D . P 1 1 .
C141 C 0.9740(11) 0.625(2) 0.349(2) 0.0506 0.46(4) Uani D . P 1 2 .
C150 C 0.7237(14) 0.6325(19) 0.1753(6) 0.0645 0.54(4) Uani D . P 1 1 .
C151 C 0.756(2) 0.5976(18) 0.1759(7) 0.0581 0.46(4) Uani D . P 1 2 .
C160 C 0.5670(6) 1.0207(10) 0.2214(12) 0.0721 0.64(3) Uani D . P 2 1 .
C161 C 0.5828(13) 0.9964(9) 0.269(2) 0.0478 0.36(3) Uani D . P 2 2 .
C170 C 0.7336(16) 1.0150(10) 0.4007(8) 0.0588 0.64(3) Uani D . P 2 1 .
C171 C 0.791(2) 1.0480(16) 0.4166(6) 0.0695 0.36(3) Uani D . P 2 2 .
C100 C 1.261(2) 0.9228(12) 0.4459(7) 0.0732 0.32(2) Uani D . P 3 1 .
C101 C 1.3498(6) 0.9011(8) 0.3336(10) 0.0616 0.68(2) Uani D . P 3 2 .
C111 C 1.2001(11) 0.7264(7) 0.2181(6) 0.0747 0.68(2) Uani D . P 3 2 .
C131 C 0.6720(5) 0.8716(12) -0.0086(10) 0.0787 0.54(2) Uani D . P 4 1 .
C31 C 1.093(4) 0.614(3) 0.102(2) 0.1451 0.3000 Uani D . . 7 . .
C30 C 0.877(3) 0.592(3) -0.046(4) 0.1475 0.3000 Uani D . . 7 . .
O22 O 0.977(3) 0.3981(12) 0.028(2) 0.1425 0.3000 Uani D . . 7 . .
H191 H 1.0616 1.3098 0.2274 0.1020 1.0000 Uiso R . . . . .
H192 H 1.1194 1.3693 0.3445 0.1019 1.0000 Uiso R . . . . .
H193 H 0.9809 1.3311 0.2943 0.1020 1.0000 Uiso R . . . . .
H181 H 1.0880 1.1546 0.4940 0.0972 1.0000 Uiso R . . . . .
H182 H 1.1117 1.2836 0.4947 0.0971 1.0000 Uiso R . . . . .
H183 H 0.9809 1.2241 0.4371 0.0970 1.0000 Uiso R . . . . .
H1101 H 1.3293 0.8265 0.2245 0.0758 0.32(2) Uiso R . P 3 1 .
H1102 H 1.3524 0.9442 0.2941 0.0758 0.32(2) Uiso R . P 3 1 .
H1103 H 1.4063 0.8397 0.3431 0.0758 0.32(2) Uiso R . P 3 1 .
H1001 H 1.2031 0.9219 0.4774 0.0860 0.32(2) Uiso R . P 3 1 .
H1002 H 1.2792 0.9981 0.4393 0.0860 0.32(2) Uiso R . P 3 1 .
H1003 H 1.3331 0.8936 0.4883 0.0860 0.32(2) Uiso R . P 3 1 .
H1111 H 1.1271 0.6801 0.1973 0.0918 0.68(2) Uiso R . P 3 2 .
H1112 H 1.2034 0.7569 0.1598 0.0918 0.68(2) Uiso R . P 3 2 .
H1113 H 1.2670 0.6825 0.2435 0.0918 0.68(2) Uiso R . P 3 2 .
H1011 H 1.3735 0.9664 0.3861 0.0764 0.68(2) Uiso R . P 3 2 .
H1012 H 1.3444 0.9215 0.2687 0.0764 0.68(2) Uiso R . P 3 2 .
H1013 H 1.4080 0.8471 0.3523 0.0764 0.68(2) Uiso R . P 3 2 .
H1411 H 1.0324 0.6750 0.4049 0.0598 0.46(4) Uiso R . P 1 2 .
H1412 H 1.0112 0.5878 0.3049 0.0598 0.46(4) Uiso R . P 1 2 .
H1413 H 0.9415 0.5704 0.3769 0.0598 0.46(4) Uiso R . P 1 2 .
H1511 H 0.6893 0.6323 0.1324 0.0704 0.46(4) Uiso R . P 1 2 .
H1512 H 0.7973 0.5611 0.1350 0.0704 0.46(4) Uiso R . P 1 2 .
H1513 H 0.7276 0.5436 0.2070 0.0704 0.46(4) Uiso R . P 1 2 .
H1401 H 1.0260 0.6223 0.3664 0.0530 0.54(4) Uiso R . P 1 1 .
H1402 H 0.9676 0.5564 0.2534 0.0530 0.54(4) Uiso R . P 1 1 .
H1403 H 0.9137 0.5384 0.3364 0.0530 0.54(4) Uiso R . P 1 1 .
H1501 H 0.6667 0.6862 0.1509 0.0746 0.54(4) Uiso R . P 1 1 .
H1502 H 0.7437 0.5959 0.1191 0.0746 0.54(4) Uiso R . P 1 1 .
H1503 H 0.6897 0.5780 0.2021 0.0746 0.54(4) Uiso R . P 1 1 .
H1711 H 0.8738 1.0752 0.4463 0.0769 0.36(3) Uiso R . P 2 2 .
H1712 H 0.7471 1.0924 0.4507 0.0769 0.36(3) Uiso R . P 2 2 .
H1713 H 0.7838 0.9715 0.4253 0.0769 0.36(3) Uiso R . P 2 2 .
H1611 H 0.5274 0.9908 0.1991 0.0553 0.36(3) Uiso R . P 2 2 .
H1612 H 0.5540 1.0443 0.3143 0.0553 0.36(3) Uiso R . P 2 2 .
H1613 H 0.5906 0.9235 0.2889 0.0553 0.36(3) Uiso R . P 2 2 .
H1701 H 0.8139 1.0244 0.4509 0.0751 0.64(3) Uiso R . P 2 1 .
H1702 H 0.6835 1.0607 0.4268 0.0751 0.64(3) Uiso R . P 2 1 .
H1703 H 0.7043 0.9380 0.3875 0.0751 0.64(3) Uiso R . P 2 1 .
H1601 H 0.5376 1.0355 0.1515 0.0829 0.64(3) Uiso R . P 2 1 .
H1602 H 0.5289 1.0658 0.2606 0.0829 0.64(3) Uiso R . P 2 1 .
H1603 H 0.5498 0.9431 0.2213 0.0829 0.64(3) Uiso R . P 2 1 .
H201 H 0.2262 0.6062 -0.0644 0.1632 0.558(11) Uiso . . P 5 2 .
H202 H 0.2318 0.7351 -0.0667 0.1632 0.558(11) Uiso . . P 5 2 .
H203 H 0.2649 0.6525 -0.1470 0.1632 0.558(11) Uiso . . P 5 2 .
H211 H 0.5409 0.8203 -0.0041 0.1509 0.558(11) Uiso . . P 5 2 .
H212 H 0.4099 0.8564 -0.0326 0.1509 0.558(11) Uiso . . P 5 2 .
H213 H 0.4431 0.7737 -0.1129 0.1509 0.558(11) Uiso . . P 5 2 .
H214 H 0.5155 0.8574 -0.0017 0.1509 0.442(11) Uiso . . P 5 1 .
H215 H 0.4189 0.8091 -0.1106 0.1509 0.442(11) Uiso . . P 5 1 .
H216 H 0.4976 0.7281 -0.0408 0.1509 0.442(11) Uiso . . P 5 1 .
H204 H 0.2009 0.6432 -0.0620 0.1632 0.442(11) Uiso . . P 5 1 .
H205 H 0.2407 0.6878 -0.1447 0.1632 0.442(11) Uiso . . P 5 1 .
H206 H 0.3194 0.6069 -0.0748 0.1632 0.442(11) Uiso . . P 5 1 .
C120 C 0.6895(13) 0.822(2) 0.0226(11) 0.0957 0.46(2) Uani D . P 4 2 .
H1201 H 0.7108 0.7900 0.0847 0.1241 0.46(2) Uiso R . P 4 2 .
H1202 H 0.6412 0.8835 0.0266 0.1241 0.46(2) Uiso R . P 4 2 .
H1203 H 0.6453 0.7666 -0.0359 0.1241 0.46(2) Uiso R . P 4 2 .
H1301 H 0.8178 0.9544 -0.1164 0.1053 0.46(2) Uiso R . P 4 2 .
H1302 H 0.7028 0.9838 -0.0938 0.1053 0.46(2) Uiso R . P 4 2 .
H1303 H 0.7069 0.8669 -0.1563 0.1053 0.46(2) Uiso R . P 4 2 .
H1211 H 0.8882 0.8929 -0.1067 0.1221 0.54(2) Uiso R . P 4 1 .
H1212 H 0.7824 0.9709 -0.1300 0.1221 0.54(2) Uiso R . P 4 1 .
H1213 H 0.7561 0.8411 -0.1631 0.1221 0.54(2) Uiso R . P 4 1 .
H1311 H 0.6570 0.8669 0.0532 0.1052 0.54(2) Uiso R . P 4 1 .
H1312 H 0.6511 0.9428 -0.0296 0.1052 0.54(2) Uiso R . P 4 1 .
H1313 H 0.6248 0.8129 -0.0627 0.1052 0.54(2) Uiso R . P 4 1 .
H141 H 0.4679 0.6435 0.2187 0.0642 1.0000 Uiso . . . . . .
S50 S 0.7956(8) 0.9550(4) 0.0044(6) 0.0691 0.190(8) Uani D . P 6 2 .
H301 H 0.8110 0.5514 -0.1026 0.1570 0.3000 Uiso R . . 7 . .
H302 H 0.9050 0.6547 -0.0672 0.1570 0.3000 Uiso R . . 7 . .
H303 H 0.8515 0.6177 0.0104 0.1570 0.3000 Uiso R . . 7 . .
H311 H 1.1684 0.5865 0.1393 0.1538 0.3000 Uiso R . . 7 . .
H312 H 1.1074 0.6757 0.0704 0.1538 0.3000 Uiso R . . 7 . .
H313 H 1.0538 0.6387 0.1480 0.1538 0.3000 Uiso R . . 7 . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.11876(15)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C110 . S10 . 1.777(7) yes
C110 . H1101 . 0.950 no
C110 . H1102 . 0.950 no
C110 . H1103 . 0.950 no
C121 . S11 . 1.709(4) yes
C121 . H1211 . 0.950 no
C121 . H1212 . 0.950 no
C121 . H1213 . 0.950 no
C121 . H1211 . 0.950 no
C121 . H1212 . 0.950 no
C121 . H1213 . 0.950 no
C121 . S50 . 1.709(4) yes
C130 . S11 . 1.711(7) yes
C130 . H1301 . 0.950 no
C130 . H1302 . 0.950 no
C130 . H1303 . 0.950 no
C130 . H1301 . 0.950 no
C130 . H1302 . 0.950 no
C130 . H1303 . 0.950 no
C130 . S50 . 1.356(10) yes
C18 . S14 . 1.784(11) yes
C18 . H181 . 0.957 no
C18 . H182 . 0.964 no
C18 . H183 . 0.959 no
C19 . S14 . 1.749(10) yes
C19 . H191 . 0.962 no
C19 . H192 . 0.960 no
C19 . H193 . 0.957 no
O21 . S16 . 1.541(5) yes
O21 . S15 . 1.540(5) yes
C21 . S16 . 1.766(5) yes
C21 . H214 . 0.918 no
C21 . H215 . 0.983 no
C21 . H216 . 0.941 no
C21 . S15 . 1.766(5) yes
C21 . H211 . 0.912 no
C21 . H212 . 0.961 no
C21 . H213 . 0.978 no
S10 . O19 . 1.530(4) yes
S10 . C100 . 1.784(7) yes
S10 . O19 . 1.530(4) yes
S10 . C101 . 1.770(6) yes
S10 . C111 . 1.784(6) yes
S11 . O18 . 1.455(3) yes
S11 . C131 . 1.705(4) yes
S11 . O18 . 1.455(3) yes
S11 . C120 . 1.707(7) yes
S12 . O20 . 1.550(4) yes
S12 . C140 . 1.787(6) yes
S12 . C150 . 1.781(6) yes
S12 . O20 . 1.550(4) yes
S12 . C141 . 1.791(6) yes
S12 . C151 . 1.787(6) yes
S13 . O16 . 1.536(4) yes
S13 . C160 . 1.796(6) yes
S13 . C170 . 1.799(6) yes
S13 . O16 . 1.536(4) yes
S13 . C161 . 1.799(7) yes
S13 . C171 . 1.799(7) yes
S14 . O17 . 1.542(6) yes
S15 . C20 . 1.761(5) yes
S16 . C20 . 1.761(5) yes
S17 . C31 2_765 1.830(2) yes
S17 . C30 2_765 1.830(2) yes
S17 . O22 2_765 1.3854(15) yes
S17 . C31 . 1.830(2) yes
S17 . C30 . 1.830(2) yes
S17 . O22 . 1.3854(15) yes
O1 . V1 . 1.588(6) yes
O2 . V2 . 1.613(7) yes
O3 . V2 . 1.905(5) yes
O3 . V3 . 1.793(5) yes
O4 . V2 . 2.024(6) yes
O4 . V4 . 1.685(5) yes
O5 . V4 2_666 2.084(4) yes
O5 . V2 . 2.334(5) yes
O5 . V3 . 2.268(4) yes
O5 . V4 . 2.103(5) yes
O5 . V5 . 2.274(4) yes
O5 . V6 . 2.318(5) yes
O6 . V3 . 1.584(6) yes
O7 . V5 2_666 1.986(5) yes
O7 . V3 . 1.953(6) yes
O7 . V4 . 1.951(5) yes
O8 . V5 2_666 1.988(6) yes
O8 . V4 2_666 1.930(5) yes
O8 . V3 . 2.024(5) yes
O9 . V5 . 1.590(6) yes
O10 . V6 2_666 2.043(7) yes
O10 . V4 . 1.678(6) yes
O11 . V5 . 1.828(7) yes
O11 . V6 . 1.855(7) yes
O12 . V2 . 1.892(6) yes
O12 . V5 . 1.826(6) yes
O13 . V2 . 1.811(7) yes
O13 . V6 . 1.814(8) yes
O14 . V3 . 1.868(7) yes
O14 . V6 . 1.945(7) yes
O14 . H141 . 0.952 no
O15 . V6 . 1.586(7) yes
O16 . V1 . 2.009(5) yes
O17 . V1 . 2.014(5) yes
O18 . V1 . 2.150(5) yes
O18 . V1 . 2.150(5) yes
O18 . S50 . 1.455(3) yes
O19 . V1 . 2.035(5) yes
O20 . V1 . 2.023(5) yes
C20 . H204 . 0.978 no
C20 . H205 . 0.917 no
C20 . H206 . 0.965 no
C20 . H201 . 0.986 no
C20 . H202 . 0.936 no
C20 . H203 . 0.925 no
V2 . V3 . 3.1213(18) yes
V2 . V4 . 3.0701(19) yes
V2 . V5 . 3.139(2) yes
V2 . V6 . 3.059(2) yes
V3 . V5 2_666 3.0450(19) yes
V3 . V4 2_666 3.1970(18) yes
V3 . V4 . 3.1536(17) yes
V3 . V6 . 3.200(2) yes
V4 . V6 2_666 3.0765(19) yes
V4 . V5 2_666 3.1706(17) yes
V4 . V5 . 3.1741(18) yes
V5 . V6 . 3.096(2) yes
C140 . H1401 . 0.950 no
C140 . H1402 . 0.950 no
C140 . H1403 . 0.950 no
C141 . H1411 . 0.950 no
C141 . H1412 . 0.950 no
C141 . H1413 . 0.950 no
C150 . H1501 . 0.950 no
C150 . H1502 . 0.950 no
C150 . H1503 . 0.950 no
C151 . H1511 . 0.950 no
C151 . H1512 . 0.950 no
C151 . H1513 . 0.950 no
C160 . H1601 . 0.950 no
C160 . H1602 . 0.950 no
C160 . H1603 . 0.950 no
C161 . H1611 . 0.950 no
C161 . H1612 . 0.950 no
C161 . H1613 . 0.950 no
C170 . H1701 . 0.950 no
C170 . H1702 . 0.950 no
C170 . H1703 . 0.950 no
C171 . H1711 . 0.950 no
C171 . H1712 . 0.950 no
C171 . H1713 . 0.950 no
C100 . H1001 . 0.950 no
C100 . H1002 . 0.950 no
C100 . H1003 . 0.950 no
C101 . H1011 . 0.950 no
C101 . H1012 . 0.950 no
C101 . H1013 . 0.950 no
C111 . H1111 . 0.950 no
C111 . H1112 . 0.950 no
C111 . H1113 . 0.950 no
C131 . H1311 . 0.950 no
C131 . H1312 . 0.950 no
C131 . H1313 . 0.950 no
C131 . H1311 . 0.950 no
C131 . H1312 . 0.950 no
C131 . H1313 . 0.950 no
C131 . S50 . 1.705(4) yes
C31 . O22 2_765 1.6667(18) yes
C31 . H311 . 0.950 no
C31 . H312 . 0.950 no
C31 . H313 . 0.950 no
C30 . O22 2_765 1.6665(18) yes
C30 . H301 . 0.950 no
C30 . H302 . 0.950 no
C30 . H303 . 0.950 no
C120 . H1201 . 0.950 no
C120 . H1202 . 0.950 no
C120 . H1203 . 0.950 no
C120 . H1201 . 0.950 no
C120 . H1202 . 0.950 no
C120 . H1203 . 0.950 no
C120 . S50 . 2.117(14) yes
H1302 . S50 . 1.503 no
H1312 . S50 . 1.610 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
S10 . C110 . H1101 . 110.0 no
S10 . C110 . H1102 . 108.9 no
H1101 . C110 . H1102 . 109.5 no
S10 . C110 . H1103 . 109.6 no
H1101 . C110 . H1103 . 109.5 no
H1102 . C110 . H1103 . 109.5 no
S11 . C121 . H1211 . 99.4 no
S11 . C121 . H1212 . 124.8 no
H1211 . C121 . H1212 . 109.5 no
S11 . C121 . H1213 . 103.3 no
H1211 . C121 . H1213 . 109.5 no
H1212 . C121 . H1213 . 109.5 no
H1211 . C121 . H1212 . 109.5 no
H1211 . C121 . H1213 . 109.5 no
H1212 . C121 . H1213 . 109.5 no
H1211 . C121 . S50 . 113.6 no
H1212 . C121 . S50 . 83.5 no
H1213 . C121 . S50 . 127.2 no
S11 . C130 . H1301 . 105.7 no
S11 . C130 . H1302 . 117.9 no
H1301 . C130 . H1302 . 109.5 no
S11 . C130 . H1303 . 104.5 no
H1301 . C130 . H1303 . 109.5 no
H1302 . C130 . H1303 . 109.5 no
H1301 . C130 . H1302 . 109.5 no
H1301 . C130 . H1303 . 109.5 no
H1302 . C130 . H1303 . 109.5 no
H1301 . C130 . S50 . 100.8 no
H1302 . C130 . S50 . 79.2 no
H1303 . C130 . S50 . 142.6 no
S14 . C18 . H181 . 109.9 no
S14 . C18 . H182 . 110.4 no
H181 . C18 . H182 . 109.1 no
S14 . C18 . H183 . 108.4 no
H181 . C18 . H183 . 109.4 no
H182 . C18 . H183 . 109.6 no
S14 . C19 . H191 . 108.5 no
S14 . C19 . H192 . 109.3 no
H191 . C19 . H192 . 109.6 no
S14 . C19 . H193 . 109.8 no
H191 . C19 . H193 . 109.6 no
H192 . C19 . H193 . 110.0 no
S16 . C21 . H214 . 110.5 no
S16 . C21 . H215 . 107.2 no
H214 . C21 . H215 . 109.3 no
S16 . C21 . H216 . 109.1 no
H214 . C21 . H216 . 113.1 no
H215 . C21 . H216 . 107.4 no
S15 . C21 . H211 . 111.9 no
S15 . C21 . H212 . 108.2 no
H211 . C21 . H212 . 111.8 no
S15 . C21 . H213 . 108.2 no
H211 . C21 . H213 . 110.3 no
H212 . C21 . H213 . 106.3 no
C110 . S10 . O19 . 101.34(7) yes
C110 . S10 . C100 . 95.84(7) yes
O19 . S10 . C100 . 101.34(7) yes
O19 . S10 . C101 . 101.37(7) yes
O19 . S10 . C111 . 101.34(7) yes
C101 . S10 . C111 . 95.85(7) yes
C121 . S11 . O18 . 111.00(5) yes
C121 . S11 . C131 . 97.39(5) yes
O18 . S11 . C131 . 111.02(5) yes
C130 . S11 . O18 . 111.00(7) yes
C130 . S11 . C120 . 97.40(7) yes
O18 . S11 . C120 . 111.02(7) yes
O20 . S12 . C140 . 104.56(7) yes
O20 . S12 . C150 . 104.55(7) yes
C140 . S12 . C150 . 103.10(7) yes
O20 . S12 . C141 . 104.56(7) yes
O20 . S12 . C151 . 104.54(7) yes
C141 . S12 . C151 . 103.06(7) yes
O16 . S13 . C160 . 104.04(7) yes
O16 . S13 . C170 . 104.09(7) yes
C160 . S13 . C170 . 91.27(7) yes
O16 . S13 . C161 . 104.00(7) yes
O16 . S13 . C171 . 104.05(7) yes
C161 . S13 . C171 . 91.24(7) yes
C18 . S14 . C19 . 95.8(5) yes
C18 . S14 . O17 . 104.5(4) yes
C19 . S14 . O17 . 102.2(4) yes
C21 . S15 . O21 . 105.09(7) yes
C21 . S15 . C20 . 93.62(7) yes
O21 . S15 . C20 . 105.10(7) yes
C21 . S16 . O21 . 105.08(7) yes
C21 . S16 . C20 . 93.64(7) yes
O21 . S16 . C20 . 105.10(7) yes
C31 2_765 S17 . C30 2_765 91.59(2) yes
C31 2_765 S17 . O22 2_765 119.42(2) yes
C30 2_765 S17 . O22 2_765 119.42(2) yes
C31 2_765 S17 . C31 . 179.994 yes
C30 2_765 S17 . C31 . 88.41(2) yes
O22 2_765 S17 . C31 . 60.58(2) yes
C31 2_765 S17 . C30 . 88.41(2) yes
C30 2_765 S17 . C30 . 179.994 yes
O22 2_765 S17 . C30 . 60.58(2) yes
C31 . S17 . C30 . 91.59(2) yes
C31 2_765 S17 . O22 . 60.58(2) yes
C30 2_765 S17 . O22 . 60.58(2) yes
O22 2_765 S17 . O22 . 179.992 yes
C31 . S17 . O22 . 119.42(2) yes
C30 . S17 . O22 . 119.42(2) yes
V2 . O3 . V3 . 115.1(3) yes
V2 . O4 . V4 . 111.4(3) yes
V4 2_666 O5 . V2 . 170.8(2) yes
V4 2_666 O5 . V3 . 94.45(16) yes
V2 . O5 . V3 . 85.41(16) yes
V4 2_666 O5 . V4 . 101.8(2) yes
V2 . O5 . V4 . 87.41(16) yes
V3 . O5 . V4 . 92.28(16) yes
V4 2_666 O5 . V5 . 93.26(17) yes
V2 . O5 . V5 . 85.87(15) yes
V3 . O5 . V5 . 169.6(2) yes
V4 . O5 . V5 . 92.89(17) yes
V4 2_666 O5 . V6 . 88.51(16) yes
V2 . O5 . V6 . 82.25(16) yes
V3 . O5 . V6 . 88.50(16) yes
V4 . O5 . V6 . 169.5(2) yes
V5 . O5 . V6 . 84.80(15) yes
V5 2_666 O7 . V3 . 101.2(2) yes
V5 2_666 O7 . V4 . 107.3(2) yes
V3 . O7 . V4 . 107.8(2) yes
V5 2_666 O8 . V4 2_666 108.2(2) yes
V5 2_666 O8 . V3 . 98.7(2) yes
V4 2_666 O8 . V3 . 107.9(2) yes
V6 2_666 O10 . V4 . 111.2(3) yes
V5 . O11 . V6 . 114.4(3) yes
V2 . O12 . V5 . 115.1(3) yes
V2 . O13 . V6 . 115.1(3) yes
V3 . O14 . V6 . 114.1(3) yes
V3 . O14 . H141 . 122.7 no
V6 . O14 . H141 . 123.2 no
S13 . O16 . V1 . 124.6(3) yes
S14 . O17 . V1 . 123.6(3) yes
S11 . O18 . V1 . 132.3(3) yes
V1 . O18 . S50 . 139.0(6) yes
S10 . O19 . V1 . 121.1(3) yes
S12 . O20 . V1 . 119.9(3) yes
S16 . C20 . H204 . 108.9 no
S16 . C20 . H205 . 112.0 no
H204 . C20 . H205 . 109.9 no
S16 . C20 . H206 . 108.8 no
H204 . C20 . H206 . 105.9 no
H205 . C20 . H206 . 111.0 no
S15 . C20 . H201 . 107.3 no
S15 . C20 . H202 . 109.3 no
H201 . C20 . H202 . 107.6 no
S15 . C20 . H203 . 111.0 no
H201 . C20 . H203 . 108.5 no
H202 . C20 . H203 . 112.9 no
O18 . V1 . O19 . 84.1(2) yes
O18 . V1 . O20 . 82.6(2) yes
O19 . V1 . O20 . 89.7(2) yes
O18 . V1 . O17 . 82.2(2) yes
O19 . V1 . O17 . 89.8(2) yes
O20 . V1 . O17 . 164.8(2) yes
O18 . V1 . O16 . 83.8(2) yes
O19 . V1 . O16 . 167.8(2) yes
O20 . V1 . O16 . 87.8(2) yes
O17 . V1 . O16 . 89.5(2) yes
O18 . V1 . O1 . 178.6(3) yes
O19 . V1 . O1 . 96.3(3) yes
O20 . V1 . O1 . 96.0(3) yes
O17 . V1 . O1 . 99.2(3) yes
O16 . V1 . O1 . 95.8(3) yes
O5 . V2 . O4 . 73.91(19) yes
O5 . V2 . O3 . 77.44(19) yes
O4 . V2 . O3 . 83.4(2) yes
O5 . V2 . O12 . 77.6(2) yes
O4 . V2 . O12 . 84.5(3) yes
O3 . V2 . O12 . 154.5(2) yes
O5 . V2 . O13 . 81.1(2) yes
O4 . V2 . O13 . 154.9(3) yes
O3 . V2 . O13 . 90.0(3) yes
O12 . V2 . O13 . 91.6(3) yes
O5 . V2 . O2 . 175.4(4) yes
O4 . V2 . O2 . 101.7(4) yes
O3 . V2 . O2 . 100.9(3) yes
O12 . V2 . O2 . 103.5(3) yes
O13 . V2 . O2 . 103.3(4) yes
O5 . V2 . V3 . 46.41(10) yes
O4 . V2 . V3 . 80.20(15) yes
O3 . V2 . V3 . 31.34(16) yes
O12 . V2 . V3 . 124.03(17) yes
O13 . V2 . V3 . 81.6(2) yes
O5 . V2 . V4 . 43.18(11) yes
O4 . V2 . V4 . 30.73(14) yes
O3 . V2 . V4 . 79.13(18) yes
O12 . V2 . V4 . 78.99(18) yes
O13 . V2 . V4 . 124.2(2) yes
O5 . V2 . V5 . 46.27(10) yes
O4 . V2 . V5 . 81.68(16) yes
O3 . V2 . V5 . 123.71(17) yes
O12 . V2 . V5 . 31.79(17) yes
O13 . V2 . V5 . 82.1(2) yes
O5 . V2 . V6 . 48.65(12) yes
O4 . V2 . V6 . 122.56(15) yes
O3 . V2 . V6 . 84.83(18) yes
O12 . V2 . V6 . 82.9(2) yes
O13 . V2 . V6 . 32.5(2) yes
O2 . V2 . V3 . 132.2(3) yes
O2 . V2 . V4 . 132.4(4) yes
V3 . V2 . V4 . 61.24(4) yes
O2 . V2 . V5 . 135.2(3) yes
V3 . V2 . V5 . 92.53(5) yes
V4 . V2 . V5 . 61.48(4) yes
O2 . V2 . V6 . 135.7(4) yes
V3 . V2 . V6 . 62.36(5) yes
V4 . V2 . V6 . 91.82(5) yes
V5 . V2 . V6 . 59.93(5) yes
O5 . V3 . O8 . 74.52(18) yes
O5 . V3 . V5 2_666 84.79(13) yes
O8 . V3 . V5 2_666 40.20(16) yes
O5 . V3 . O7 . 76.37(19) yes
O8 . V3 . O7 . 76.1(2) yes
V5 2_666 V3 . O7 . 39.78(15) yes
O5 . V3 . V2 . 48.18(12) yes
O8 . V3 . V2 . 122.69(14) yes
V5 2_666 V3 . V2 . 120.04(5) yes
O7 . V3 . V2 . 87.95(15) yes
O5 . V3 . O14 . 79.2(2) yes
O8 . V3 . O14 . 87.4(3) yes
V5 2_666 V3 . O14 . 127.6(2) yes
O7 . V3 . O14 . 153.4(2) yes
V2 . V3 . O14 . 83.6(2) yes
O5 . V3 . V4 2_666 40.54(11) yes
O8 . V3 . V4 2_666 35.06(13) yes
V5 2_666 V3 . V4 2_666 61.07(4) yes
O7 . V3 . V4 2_666 79.44(15) yes
V2 . V3 . V4 2_666 88.36(5) yes
O5 . V3 . O3 . 81.4(2) yes
O8 . V3 . O3 . 155.0(2) yes
V5 2_666 V3 . O3 . 131.9(2) yes
O7 . V3 . O3 . 92.1(3) yes
V2 . V3 . O3 . 33.55(17) yes
O5 . V3 . O6 . 174.2(3) yes
O8 . V3 . O6 . 99.8(3) yes
V5 2_666 V3 . O6 . 90.1(3) yes
O7 . V3 . O6 . 101.4(3) yes
V2 . V3 . O6 . 137.5(2) yes
O5 . V3 . V4 . 41.78(12) yes
O8 . V3 . V4 . 79.50(14) yes
V5 2_666 V3 . V4 . 61.50(4) yes
O7 . V3 . V4 . 36.09(14) yes
V2 . V3 . V4 . 58.58(4) yes
O5 . V3 . V6 . 46.39(12) yes
O8 . V3 . V6 . 85.67(16) yes
V5 2_666 V3 . V6 . 118.54(5) yes
O7 . V3 . V6 . 122.73(15) yes
V2 . V3 . V6 . 57.87(5) yes
O14 . V3 . V4 2_666 75.2(2) yes
O14 . V3 . O3 . 94.6(3) yes
V4 2_666 V3 . O3 . 121.84(17) yes
O14 . V3 . O6 . 101.8(4) yes
V4 2_666 V3 . O6 . 134.0(2) yes
O3 . V3 . O6 . 104.2(3) yes
O14 . V3 . V4 . 121.0(2) yes
V4 2_666 V3 . V4 . 61.56(4) yes
O3 . V3 . V4 . 78.20(18) yes
O6 . V3 . V4 . 137.0(3) yes
O14 . V3 . V6 . 33.70(19) yes
V4 2_666 V3 . V6 . 57.49(4) yes
O3 . V3 . V6 . 82.4(2) yes
O6 . V3 . V6 . 135.3(3) yes
V4 . V3 . V6 . 87.72(5) yes
O5 . V4 . O5 2_666 78.2(2) yes
O5 . V4 . V2 . 49.41(13) yes
O5 2_666 V4 . V2 . 127.58(13) yes
O5 . V4 . V6 2_666 127.02(13) yes
O5 2_666 V4 . V6 2_666 48.86(13) yes
V2 . V4 . V6 2_666 176.30(6) yes
O5 . V4 . O7 . 80.48(19) yes
O5 2_666 V4 . O7 . 81.06(19) yes
V2 . V4 . O7 . 89.48(16) yes
V6 2_666 V4 . O7 . 88.81(16) yes
O5 . V4 . O8 2_666 80.8(2) yes
O5 2_666 V4 . O8 2_666 80.84(18) yes
V2 . V4 . O8 2_666 89.43(17) yes
V6 2_666 V4 . O8 2_666 90.81(17) yes
O7 . V4 . O8 2_666 156.2(2) yes
O5 . V4 . V3 . 45.93(11) yes
O5 2_666 V4 . V3 . 85.36(12) yes
V2 . V4 . V3 . 60.18(4) yes
V6 2_666 V4 . V3 . 116.97(5) yes
O7 . V4 . V3 . 36.14(16) yes
O5 . V4 . V5 2_666 84.34(12) yes
O5 2_666 V4 . V5 2_666 45.73(11) yes
V2 . V4 . V5 2_666 117.71(5) yes
V6 2_666 V4 . V5 2_666 59.40(5) yes
O7 . V4 . V5 2_666 36.74(15) yes
O5 . V4 . V3 2_666 83.95(13) yes
O5 2_666 V4 . V3 2_666 45.01(11) yes
V2 . V4 . V3 2_666 117.39(5) yes
V6 2_666 V4 . V3 2_666 61.30(5) yes
O7 . V4 . V3 2_666 125.91(15) yes
O5 . V4 . O4 . 87.3(2) yes
O5 2_666 V4 . O4 . 165.4(2) yes
V2 . V4 . O4 . 37.9(2) yes
V6 2_666 V4 . O4 . 145.7(2) yes
O7 . V4 . O4 . 96.1(2) yes
O5 . V4 . O10 . 165.3(2) yes
O5 2_666 V4 . O10 . 87.1(3) yes
V2 . V4 . O10 . 145.3(2) yes
V6 2_666 V4 . O10 . 38.3(2) yes
O7 . V4 . O10 . 96.4(3) yes
O5 . V4 . V5 . 45.68(11) yes
O5 2_666 V4 . V5 . 84.54(12) yes
V2 . V4 . V5 . 60.32(5) yes
V6 2_666 V4 . V5 . 118.38(6) yes
O7 . V4 . V5 . 126.08(16) yes
O8 2_666 V4 . V3 . 126.71(17) yes
O8 2_666 V4 . V5 2_666 126.45(15) yes
V3 . V4 . V5 2_666 57.56(4) yes
O8 2_666 V4 . V3 2_666 37.03(14) yes
V3 . V4 . V3 2_666 118.44(4) yes
V5 2_666 V4 . V3 2_666 90.52(5) yes
O8 2_666 V4 . O4 . 97.5(2) yes
V3 . V4 . O4 . 84.07(19) yes
V5 2_666 V4 . O4 . 132.84(19) yes
V3 2_666 V4 . O4 . 134.54(19) yes
O8 2_666 V4 . O10 . 97.9(3) yes
V3 . V4 . O10 . 132.6(2) yes
V5 2_666 V4 . O10 . 84.7(2) yes
V3 2_666 V4 . O10 . 86.3(2) yes
O4 . V4 . O10 . 107.4(3) yes
O8 2_666 V4 . V5 . 36.52(17) yes
V3 . V4 . V5 . 91.25(5) yes
V5 2_666 V4 . V5 . 118.37(4) yes
V3 2_666 V4 . V5 . 57.10(4) yes
O4 . V4 . V5 . 85.7(2) yes
O10 . V4 . V5 . 134.4(2) yes
O5 . V5 . O8 2_666 75.45(18) yes
O5 . V5 . O7 2_666 75.71(19) yes
O8 2_666 V5 . O7 2_666 76.1(2) yes
O5 . V5 . V3 2_666 84.96(13) yes
O8 2_666 V5 . V3 2_666 41.06(14) yes
O7 2_666 V5 . V3 2_666 38.99(16) yes
O5 . V5 . V2 . 47.87(12) yes
O8 2_666 V5 . V2 . 86.45(15) yes
O7 2_666 V5 . V2 . 123.53(15) yes
V3 2_666 V5 . V2 . 119.99(6) yes
O5 . V5 . V4 2_666 41.02(11) yes
O8 2_666 V5 . V4 2_666 79.52(13) yes
O7 2_666 V5 . V4 2_666 35.97(15) yes
V3 2_666 V5 . V4 2_666 60.94(4) yes
V2 . V5 . V4 2_666 88.52(5) yes
O5 . V5 . V4 . 41.43(12) yes
O8 2_666 V5 . V4 . 35.28(14) yes
O7 2_666 V5 . V4 . 79.62(14) yes
V3 2_666 V5 . V4 . 61.83(4) yes
V2 . V5 . V4 . 58.20(4) yes
O5 . V5 . O11 . 80.8(2) yes
O8 2_666 V5 . O11 . 155.1(2) yes
O7 2_666 V5 . O11 . 91.0(3) yes
V3 2_666 V5 . O11 . 129.9(2) yes
V2 . V5 . O11 . 83.1(2) yes
O5 . V5 . O12 . 80.5(2) yes
O8 2_666 V5 . O12 . 89.8(3) yes
O7 2_666 V5 . O12 . 154.7(2) yes
V3 2_666 V5 . O12 . 130.9(2) yes
V2 . V5 . O12 . 33.07(17) yes
O5 . V5 . O9 . 175.3(3) yes
O8 2_666 V5 . O9 . 100.4(4) yes
O7 2_666 V5 . O9 . 101.3(3) yes
V3 2_666 V5 . O9 . 90.5(3) yes
V2 . V5 . O9 . 134.8(3) yes
O5 . V5 . V6 . 48.20(12) yes
O8 2_666 V5 . V6 . 123.65(14) yes
O7 2_666 V5 . V6 . 87.61(17) yes
V3 2_666 V5 . V6 . 119.72(5) yes
V2 . V5 . V6 . 58.76(5) yes
V4 2_666 V5 . V4 . 61.63(4) yes
V4 2_666 V5 . O11 . 77.7(2) yes
V4 . V5 . O11 . 122.1(2) yes
V4 2_666 V5 . O12 . 121.44(17) yes
V4 . V5 . O12 . 76.9(2) yes
O11 . V5 . O12 . 93.5(3) yes
V4 2_666 V5 . O9 . 136.7(3) yes
V4 . V5 . O9 . 134.9(4) yes
O11 . V5 . O9 . 103.0(4) yes
O12 . V5 . O9 . 101.9(4) yes
V4 2_666 V5 . V6 . 58.79(5) yes
V4 . V5 . V6 . 89.18(5) yes
O11 . V5 . V6 . 33.0(2) yes
O12 . V5 . V6 . 82.8(2) yes
O9 . V5 . V6 . 135.9(4) yes
O5 . V6 . O10 2_666 73.20(19) yes
O5 . V6 . V2 . 49.10(12) yes
O10 2_666 V6 . V2 . 122.29(16) yes
O5 . V6 . V4 2_666 42.63(11) yes
O10 2_666 V6 . V4 2_666 30.57(15) yes
V2 . V6 . V4 2_666 91.73(5) yes
O5 . V6 . O14 . 76.5(2) yes
O10 2_666 V6 . O14 . 81.9(3) yes
V2 . V6 . O14 . 84.17(19) yes
V4 2_666 V6 . O14 . 77.47(19) yes
O5 . V6 . V5 . 47.00(10) yes
O10 2_666 V6 . V5 . 81.47(17) yes
V2 . V6 . V5 . 61.31(5) yes
V4 2_666 V6 . V5 . 61.81(4) yes
O14 . V6 . V5 . 123.50(18) yes
O5 . V6 . O11 . 79.0(2) yes
O10 2_666 V6 . O11 . 84.6(3) yes
V2 . V6 . O11 . 85.0(2) yes
V4 2_666 V6 . O11 . 80.0(2) yes
O14 . V6 . O11 . 154.6(3) yes
O5 . V6 . V3 . 45.11(11) yes
O10 2_666 V6 . V3 . 80.92(17) yes
V2 . V6 . V3 . 59.77(5) yes
V4 2_666 V6 . V3 . 61.20(4) yes
O14 . V6 . V3 . 32.21(17) yes
O5 . V6 . O13 . 81.4(2) yes
O10 2_666 V6 . O13 . 154.5(3) yes
V2 . V6 . O13 . 32.4(2) yes
V4 2_666 V6 . O13 . 124.0(2) yes
O14 . V6 . O13 . 89.7(3) yes
O5 . V6 . O15 . 173.4(4) yes
O10 2_666 V6 . O15 . 100.8(4) yes
V2 . V6 . O15 . 136.8(4) yes
V4 2_666 V6 . O15 . 131.3(4) yes
O14 . V6 . O15 . 100.3(4) yes
V5 . V6 . O11 . 32.51(19) yes
V5 . V6 . V3 . 91.82(5) yes
O11 . V6 . V3 . 124.13(19) yes
V5 . V6 . O13 . 83.3(2) yes
O11 . V6 . O13 . 93.3(3) yes
V3 . V6 . O13 . 79.3(2) yes
V5 . V6 . O15 . 135.8(4) yes
O11 . V6 . O15 . 103.4(4) yes
V3 . V6 . O15 . 132.3(4) yes
O13 . V6 . O15 . 104.4(4) yes
S12 . C140 . H1401 . 109.4 no
S12 . C140 . H1402 . 109.0 no
H1401 . C140 . H1402 . 109.5 no
S12 . C140 . H1403 . 110.0 no
H1401 . C140 . H1403 . 109.5 no
H1402 . C140 . H1403 . 109.5 no
S12 . C141 . H1411 . 109.3 no
S12 . C141 . H1412 . 109.0 no
H1411 . C141 . H1412 . 109.5 no
S12 . C141 . H1413 . 110.2 no
H1411 . C141 . H1413 . 109.5 no
H1412 . C141 . H1413 . 109.5 no
S12 . C150 . H1501 . 108.9 no
S12 . C150 . H1502 . 109.1 no
H1501 . C150 . H1502 . 109.5 no
S12 . C150 . H1503 . 110.4 no
H1501 . C150 . H1503 . 109.5 no
H1502 . C150 . H1503 . 109.5 no
S12 . C151 . H1511 . 109.0 no
S12 . C151 . H1512 . 109.2 no
H1511 . C151 . H1512 . 109.5 no
S12 . C151 . H1513 . 110.2 no
H1511 . C151 . H1513 . 109.5 no
H1512 . C151 . H1513 . 109.5 no
S13 . C160 . H1601 . 109.3 no
S13 . C160 . H1602 . 110.0 no
H1601 . C160 . H1602 . 109.5 no
S13 . C160 . H1603 . 109.1 no
H1601 . C160 . H1603 . 109.5 no
H1602 . C160 . H1603 . 109.5 no
S13 . C161 . H1611 . 109.1 no
S13 . C161 . H1612 . 110.1 no
H1611 . C161 . H1612 . 109.5 no
S13 . C161 . H1613 . 109.2 no
H1611 . C161 . H1613 . 109.5 no
H1612 . C161 . H1613 . 109.5 no
S13 . C170 . H1701 . 111.1 no
S13 . C170 . H1702 . 109.5 no
H1701 . C170 . H1702 . 109.5 no
S13 . C170 . H1703 . 107.8 no
H1701 . C170 . H1703 . 109.5 no
H1702 . C170 . H1703 . 109.5 no
S13 . C171 . H1711 . 111.3 no
S13 . C171 . H1712 . 109.4 no
H1711 . C171 . H1712 . 109.5 no
S13 . C171 . H1713 . 107.7 no
H1711 . C171 . H1713 . 109.5 no
H1712 . C171 . H1713 . 109.5 no
S10 . C100 . H1001 . 111.4 no
S10 . C100 . H1002 . 107.8 no
H1001 . C100 . H1002 . 109.5 no
S10 . C100 . H1003 . 109.2 no
H1001 . C100 . H1003 . 109.5 no
H1002 . C100 . H1003 . 109.5 no
S10 . C101 . H1011 . 111.0 no
S10 . C101 . H1012 . 108.2 no
H1011 . C101 . H1012 . 109.5 no
S10 . C101 . H1013 . 109.3 no
H1011 . C101 . H1013 . 109.5 no
H1012 . C101 . H1013 . 109.5 no
S10 . C111 . H1111 . 110.3 no
S10 . C111 . H1112 . 108.6 no
H1111 . C111 . H1112 . 109.5 no
S10 . C111 . H1113 . 109.5 no
H1111 . C111 . H1113 . 109.5 no
H1112 . C111 . H1113 . 109.5 no
S11 . C131 . H1311 . 114.6 no
S11 . C131 . H1312 . 107.5 no
H1311 . C131 . H1312 . 109.5 no
S11 . C131 . H1313 . 106.2 no
H1311 . C131 . H1313 . 109.5 no
H1312 . C131 . H1313 . 109.5 no
H1311 . C131 . H1312 . 109.5 no
H1311 . C131 . H1313 . 109.5 no
H1312 . C131 . H1313 . 109.5 no
H1311 . C131 . S50 . 117.0 no
H1312 . C131 . S50 . 67.9 no
H1313 . C131 . S50 . 131.4 no
S17 . C31 . O22 2_765 46.39(3) yes
S17 . C31 . H311 . 108.7 no
O22 2_765 C31 . H311 . 128.0 no
S17 . C31 . H312 . 109.9 no
O22 2_765 C31 . H312 . 63.7 no
H311 . C31 . H312 . 109.5 no
S17 . C31 . H313 . 109.8 no
O22 2_765 C31 . H313 . 121.5 no
H311 . C31 . H313 . 109.5 no
H312 . C31 . H313 . 109.5 no
S17 . C30 . O22 2_765 46.39(3) yes
S17 . C30 . H301 . 110.2 no
O22 2_765 C30 . H301 . 129.3 no
S17 . C30 . H302 . 109.4 no
O22 2_765 C30 . H302 . 63.1 no
H301 . C30 . H302 . 109.5 no
S17 . C30 . H303 . 108.8 no
O22 2_765 C30 . H303 . 120.4 no
H301 . C30 . H303 . 109.5 no
H302 . C30 . H303 . 109.5 no
C30 2_765 O22 . C31 2_765 103.84(3) yes
C30 2_765 O22 . S17 . 73.03(3) yes
C31 2_765 O22 . S17 . 73.03(3) yes
S11 . C120 . H1201 . 108.8 no
S11 . C120 . H1202 . 114.5 no
H1201 . C120 . H1202 . 109.5 no
S11 . C120 . H1203 . 105.0 no
H1201 . C120 . H1203 . 109.5 no
H1202 . C120 . H1203 . 109.5 no
H1201 . C120 . H1202 . 109.5 no
H1201 . C120 . H1203 . 109.5 no
H1202 . C120 . H1203 . 109.5 no
H1201 . C120 . S50 . 123.2 no
H1202 . C120 . S50 . 79.6 no
H1203 . C120 . S50 . 119.9 no
C130 . H1302 . S50 . 62.4 no
C131 . H1312 . S50 . 78.9 no
C121 . S50 . C131 . 97.40(7) yes
C121 . S50 . H1312 . 99.9 no
C131 . S50 . H1312 . 33.1 no
C121 . S50 . O18 . 111.01(7) yes
C131 . S50 . O18 . 111.02(7) yes
H1312 . S50 . O18 . 136.9 no
H1302 . S50 . C120 . 96.8 no
H1302 . S50 . O18 . 170.0 no
C120 . S50 . O18 . 92.0(5) yes
H1302 . S50 . C130 . 38.4 no
C120 . S50 . C130 . 92.7(3) yes
O18 . S50 . C130 . 136.7(9) yes
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_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
C19 . H193 . O2 1_565 154.3(3) 0.957 2.517 3.40(2) yes
C18 . H182 . O3 2_776 163.5(3) 0.964 2.492 3.43(2) yes
C110 . H1101 . O21 1_655 148.7(5) 0.950 2.282 3.13(2) yes
C100 . H1001 . O1 . 121.6(5) 0.950 2.396 3.00(2) yes
C100 . H1001 . C171 2_776 133.6(15) 0.950 1.442 2.21(2) yes
C100 . H1003 . O9 2_766 167.8(6) 0.950 2.582 3.52(2) yes
C111 . H1113 . O10 2_766 139.8(3) 0.950 2.531 3.31(2) yes
C101 . H1011 . O9 1_665 138.5(4) 0.950 2.332 3.11(2) yes
C151 . H1513 . O13 . 164.8(6) 0.950 2.572 3.50(2) yes
C140 . H1403 . O2 . 169.2(5) 0.950 2.390 3.33(2) yes
C171 . H1711 . O1 2_776 124.4(7) 0.950 2.383 3.02(2) yes
C171 . H1712 . C100 2_776 125.5(5) 0.950 1.516 2.21(2) yes
C161 . H1612 . O9 1_565 170.7(5) 0.950 2.387 3.33(2) yes
C161 . H1613 . O6 . 158.8(4) 0.950 2.554 3.46(2) yes
C170 . H1701 . O1 2_776 166.0(3) 0.950 2.587 3.52(2) yes
C170 . H1703 . O6 . 161.0(3) 0.950 2.272 3.19(2) yes
C21 . H211 . C131 . 148.9(7) 0.912 1.698 2.52(2) yes
C21 . H211 . C120 . 157.3(9) 0.912 1.673 2.54(2) yes
C21 . H213 . O13 2_665 141.8(6) 0.978 2.575 3.40(2) yes
C21 . H214 . C131 . 122.2(8) 0.918 1.911 2.52(2) yes
C20 . H204 . O22 2_665 172.5(9) 0.978 2.401 3.37(2) yes
C120 . H1201 . O20 . 129.0(4) 0.950 2.500 3.19(2) yes
C120 . H1201 . C150 . 152.1(4) 0.950 2.396 3.27(2) yes
C120 . H1203 . O15 2_665 146.5(6) 0.950 2.312 3.15(2) yes
C121 . H1303 . O11 2_665 139.4(14) 1.159 2.367 3.33(2) yes
C130 . H1303 . O11 2_665 169.5(4) 0.950 2.367 3.31(2) yes
C121 . H1213 . O11 2_665 164.5(4) 0.950 2.409 3.33(2) yes
C131 . H1311 . O16 . 127.5(3) 0.950 2.414 3.09(2) yes
O14 . H141 . O21 . 176.9(6) 0.952 1.836 2.79(2) yes
C30 . H301 . O10 1_554 150.1(10) 0.950 2.445 3.30(2) yes


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 1886631'
loop_
_audit_author_name
_audit_author_address
'Seb Pike'
;university of cambridge
United Kingdom
;
_audit_update_record             
;
2018-12-20 deposited with the CCDC.	2019-03-06 downloaded from the CCDC.
;
_audit_creation_date             2018-11-27
_audit_creation_method           CRYSTALS_ver_14.61

_oxford_structure_analysis_title 'SP_B1_0092_redone in P2(1)/c'
_chemical_name_systematic        '[Bi2(DMSO)6V10O28F2]3[Bi(DMSO)5]2'
_chemical_melting_point          .


_refine_special_details          
;
The large unit cell contains many heavy atoms and significant disorder.
Several DMSO ligands were disordered and modelled over two sites, with 
restraintsto maintain sensible geometries
Two DMSO molecules were located as solvent, one was modelled over two sites
and both were restrained to maintain sensible geometries
No further solvent molecules were determined from inspection of the fourier
map
;

_cell_length_a                   13.3149(4)
_cell_length_b                   34.6789(11)
_cell_length_c                   23.1516(8)
_cell_angle_alpha                90
_cell_angle_beta                 91.9529(18)
_cell_angle_gamma                90
_cell_volume                     10684.0(4)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c '
_symmetry_space_group_name_Hall  ' -P 2ybc'
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_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'


_cell_formula_units_Z            4

# Given Formula = C60 H60 Bi4 F4 O30 S30 V12 
# Dc =      2.33 Fooo =   6848.00 Mu =    271.38 M =   3746.30
# Found Formula = C32 H96.00 Bi4 F3 O58 S16.00 V15 
# Dc =      2.23 FOOO =   6848.00 Mu =    268.17 M =   3579.17

_chemical_formula_sum            'C32 H96.00 Bi4 F3 O58 S16.00 V15'
_chemical_formula_moiety         'C32 H96.00 Bi4 F3 O58 S16.00 V15'
_chemical_compound_source        ?
_chemical_formula_weight         3579.17


_cell_measurement_reflns_used    141009
_cell_measurement_theta_min      5
_cell_measurement_theta_max      134
_cell_measurement_temperature    293

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_min          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_max          0.260

_exptl_crystal_density_diffrn    2.225
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             6848.001
_exptl_absorpt_coefficient_mu    26.817

# Sheldrick geometric approximatio 0.07 0.07 
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.07
_exptl_absorpt_correction_T_max  0.07
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_measurement_method       ω/2θ

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      293
_diffrn_reflns_number            129181
_reflns_number_total             18975
_diffrn_reflns_av_R_equivalents  0.113

# Number of reflections with Friedels Law is 18975 
# Theoretical number of reflections is about 38032 


_diffrn_reflns_theta_min         2.295
_diffrn_reflns_theta_max         66.925
_diffrn_measured_fraction_theta_max 0.998

_diffrn_reflns_theta_full        66.925
_diffrn_measured_fraction_theta_full 0.998


_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_reflns_limit_h_min              -15
_reflns_limit_h_max              15
_reflns_limit_k_min              0
_reflns_limit_k_max              41
_reflns_limit_l_min              0
_reflns_limit_l_max              27

_oxford_diffrn_Wilson_B_factor   2.07
_oxford_diffrn_Wilson_scale      3511.36

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -5.82
_refine_diff_density_max         10.56


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         18883
_refine_ls_number_restraints     2688
_refine_ls_number_parameters     1270
_oxford_refine_ls_R_factor_ref   0.1420
_refine_ls_wR_factor_ref         0.2658
_refine_ls_goodness_of_fit_ref   0.9882
_refine_ls_shift/su_max          0.0497730
_refine_ls_shift/su_mean         0.0013885


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        18883
_refine_ls_R_factor_all          0.1420
_refine_ls_wR_factor_all         0.2658

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                14085
_refine_ls_R_factor_gt           0.1147
_refine_ls_wR_factor_gt          0.2520

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    mixed #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.02P)² +*****P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
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 .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.0207160(16)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_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_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_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_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_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


# start Validation Reply Form

_vrf_PLAT260_3                   
;
PROBLEM: Large Average Ueq of Residue Including      S550      0.462 Check
RESPONSE: The solvent DMSO molecules and cation are heavily disordered
;
_vrf_PLAT213_3                   
;
PROBLEM: Atom O18             has ADP max/min Ratio .....        7.2 prolat
RESPONSE: Atom O18 is located next to a heavy Bi atom
;
_vrf_PLAT241_3                   
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        O55 Check 
RESPONSE: Atom O55 is in a disordered DMSO solvent molecule
;
_vrf_PLAT412_3                   
;
PROBLEM: Short Intra XH3 .. XHn  
RESPONSE: Short H-H contacts are due to disordered DMSO methyl groups
;
_vrf_PLAT601_3                   
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        231 Ang**3 
RESPONSE: No further solvent molecules were determined by inspecting the fourier
map
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2Br-Cu
_database_code_depnum_ccdc_archive 'CCDC 1898064'
loop_
_audit_author_name
_audit_author_address
'Seb Pike'
;university of cambridge
United Kingdom
;
_audit_update_record             
;
2019-02-19 deposited with the CCDC.	2019-03-06 downloaded from the CCDC.
;
_audit_creation_date             2019-02-19
_audit_creation_method           CRYSTALS_ver_14.61

_oxford_structure_analysis_title 'SP_B1_0066 in P-1'
_chemical_name_systematic        '[Bi2(DMSO)6V12O33Br]2[Cu(DMSO)6]11DMSO'
_chemical_melting_point          .

_refine_special_details          
;
Several DMSO molecules/ligands display disorder and were modelled over 
two positions and restrained to maintain sensible and similar geometries
;

_cell_length_a                   17.5211(4)
_cell_length_b                   17.6944(5)
_cell_length_c                   17.7072(4)
_cell_angle_alpha                119.3381(11)
_cell_angle_beta                 90.7032(13)
_cell_angle_gamma                107.7103(14)
_cell_volume                     4471.94(10)

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.3331 0.5567 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
V 0.0687 2.1097 10.2971 6.8657 7.3511 0.4385 2.0703 26.8938 2.0571 102.4780
1.2199 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cu -1.9646 0.5888 13.3380 3.5828 7.1676 0.2470 5.6158 11.3966 1.6735 64.8126
1.1910 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Br -0.6763 1.2805 17.1789 2.1723 5.2358 16.5796 5.6377 0.2609 3.9851 41.4328
2.9557 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Bi -4.0111 8.9310 33.3689 0.7040 12.9510 2.9238 16.5877 8.7937 6.4692 48.0093
13.5782 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2

# Given Formula = C22 H66 Bi2 Br2 Cu1 O44 S11 V12 
# Dc =      1.96 Fooo =   2741.82 Mu =    219.03 M =   2640.07
# Found Formula = C29.33 H87.45 Bi2 Br1 Cu0.50 O47.67 S14.67 V12 
# Dc =      2.09 FOOO =   2741.82 Mu =    221.47 M =   2814.26

_chemical_formula_sum            
'C29.33 H87.45 Bi2 Br1 Cu0.50 O47.67 S14.67 V12'
_chemical_formula_moiety         
'C29.33 H87.45 Bi2 Br1 Cu0.50 O47.67 S14.67 V12'
_chemical_compound_source        ?
_chemical_formula_weight         2814.26


_cell_measurement_reflns_used    57023
_cell_measurement_theta_min      5
_cell_measurement_theta_max      134
_cell_measurement_temperature    180

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_min          0.100
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_max          0.230

_exptl_crystal_density_diffrn    2.090
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             2741.818
_exptl_absorpt_coefficient_mu    22.147

# Sheldrick geometric approximatio 0.11 0.11 
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.11
_exptl_absorpt_correction_T_max  0.11
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_measurement_method       ω/2θ

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      180
_diffrn_reflns_number            56232
_reflns_number_total             15911
_diffrn_reflns_av_R_equivalents  0.063

# Number of reflections with Friedels Law is 15911 
# Theoretical number of reflections is about 32602 


_diffrn_reflns_theta_min         2.699
_diffrn_reflns_theta_max         68.015
_diffrn_measured_fraction_theta_max 0.977

_diffrn_reflns_theta_full        68.015
_diffrn_measured_fraction_theta_full 0.977


_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_reflns_limit_h_min              -20
_reflns_limit_h_max              20
_reflns_limit_k_min              -21
_reflns_limit_k_max              18
_reflns_limit_l_min              0
_reflns_limit_l_max              21

_oxford_diffrn_Wilson_B_factor   1.59
_oxford_diffrn_Wilson_scale      330.59

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -2.03
_refine_diff_density_max         5.17


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         15835
_refine_ls_number_restraints     702
_refine_ls_number_parameters     1082
_oxford_refine_ls_R_factor_ref   0.0700
_refine_ls_wR_factor_ref         0.1231
_refine_ls_goodness_of_fit_ref   0.9948
_refine_ls_shift/su_max          0.0198648
_refine_ls_shift/su_mean         0.0008398


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        15835
_refine_ls_R_factor_all          0.0700
_refine_ls_wR_factor_all         0.1231

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                12597
_refine_ls_R_factor_gt           0.0525
_refine_ls_wR_factor_gt          0.1157

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    mixed #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.04P)² +72.90P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
C1 C 0.0231(11) 0.2884(11) 0.4852(10) 0.0752 1.0000 Uani . . . . . .
C2 C -0.1131(8) 0.1437(13) 0.3713(12) 0.0743 1.0000 Uani . . . . . .
C3 C -0.036(2) 0.1377(12) 0.1749(15) 0.0615 0.297(10) Uani D . P 1 1 .
S200 S -0.0448(2) -0.0450(3) 0.1038(2) 0.0385 0.703(10) Uani D . P 1 2 .
C5 C -0.1420(6) -0.1166(8) 0.3238(8) 0.0386 1.0000 Uani . . . . . .
C6 C -0.0280(7) -0.1485(9) 0.3976(8) 0.0446 1.0000 Uani . . . . . .
C7 C 0.7413(6) 0.2456(8) 0.4732(7) 0.0375 1.0000 Uani . . . . . .
C8 C 0.6262(6) 0.1770(8) 0.5472(7) 0.0315 1.0000 Uani . . . . . .
C9 C 0.7227(8) 0.1534(15) 0.1719(11) 0.0891 1.0000 Uani . . . . . .
C10 C 0.5948(8) 0.1346(9) 0.0728(7) 0.0466 1.0000 Uani . . . . . .
C11 C 0.7476(9) 0.4448(9) 0.4337(12) 0.0792 1.0000 Uani . . . . . .
C12 C 0.6229(8) 0.4393(8) 0.3404(8) 0.0435 1.0000 Uani . . . . . .
C19 C 0.5896(4) 0.9335(7) 0.2000(5) 0.0511 1.0000 Uani D . . . . .
C20 C 0.6421(5) 0.9428(8) 0.3426(6) 0.0572 1.0000 Uani D . . . . .
C24 C 0.3815(4) 0.5419(7) 0.3310(9) 0.1014 1.0000 Uani D . . . . .
C25 C 0.2553(8) 0.4311(6) 0.2210(6) 0.0821 1.0000 Uani D . . . . .
C26 C 0.1587(7) 0.7342(9) 0.3286(10) 0.1079 1.0000 Uani D . . . . .
S1 S -0.00521(18) 0.1892(2) 0.3778(2) 0.0419 1.0000 Uani . . . . . .
S2 S -0.0422(5) 0.0237(9) 0.1256(6) 0.0487 0.297(10) Uani D . P 1 1 .
S3 S -0.03819(16) -0.06303(18) 0.37633(17) 0.0339 1.0000 Uani . . . . . .
S4 S 0.63758(14) 0.23053(15) 0.48363(14) 0.0216 1.0000 Uani . . . . . .
S5 S 0.63434(19) 0.18723(18) 0.18455(17) 0.0425 1.0000 Uani . . . . . .
S6 S 0.64014(18) 0.40899(16) 0.41831(16) 0.0349 1.0000 Uani . . . . . .
S13 S 0.68013(18) 0.9819(2) 0.2737(2) 0.0554 1.0000 Uani D . . . . .
S14 S 0.2809(3) 0.5255(3) 0.3247(3) 0.0590 0.8496 Uani D . . 3 1 .
S15 S 0.0620(4) 0.6593(5) 0.2777(4) 0.1385 0.8716 Uani D . . 4 1 .
O1 O 0.1644(4) 0.0813(4) 0.4313(4) 0.0206 1.0000 Uani . . . . . .
O2 O 0.1279(4) -0.0818(4) 0.1696(4) 0.0245 1.0000 Uani . . . . . .
O3 O 0.1493(4) 0.1801(4) 0.2782(4) 0.0252 1.0000 Uani . . . . . .
O4 O 0.1981(4) 0.2453(4) 0.4450(4) 0.0239 1.0000 Uani . . . . . .
O5 O 0.1507(4) 0.0421(4) 0.1223(4) 0.0243 1.0000 Uani . . . . . .
O6 O 0.1745(4) -0.0783(4) 0.3141(4) 0.0227 1.0000 Uani . . . . . .
O7 O 0.2795(4) 0.2825(4) 0.2775(4) 0.0219 1.0000 Uani . . . . . .
O8 O 0.3009(3) 0.1289(4) 0.5070(4) 0.0176 1.0000 Uani . . . . . .
O9 O 0.3076(4) -0.0361(4) 0.4115(4) 0.0205 1.0000 Uani . . . . . .
O10 O 0.2611(4) -0.0117(4) 0.0428(4) 0.0213 1.0000 Uani . . . . . .
O11 O 0.2495(4) -0.1088(4) 0.1153(4) 0.0205 1.0000 Uani . . . . . .
O12 O 0.3067(4) -0.1028(4) 0.2445(4) 0.0191 1.0000 Uani . . . . . .
O13 O 0.2978(4) 0.1661(4) 0.1406(4) 0.0202 1.0000 Uani . . . . . .
O14 O 0.3483(3) 0.2806(4) 0.5211(4) 0.0171 1.0000 Uani . . . . . .
O15 O 0.3227(4) 0.3689(4) 0.4480(4) 0.0219 1.0000 Uani . . . . . .
O16 O 0.4594(4) 0.2466(4) 0.6065(4) 0.0237 1.0000 Uani . . . . . .
O17 O 0.4349(4) 0.0988(4) 0.4421(4) 0.0229 1.0000 Uani . . . . . .
O18 O 0.3936(4) 0.0089(4) 0.1239(4) 0.0214 1.0000 Uani . . . . . .
O19 O 0.4683(4) 0.2613(4) 0.4578(4) 0.0200 1.0000 Uani . . . . . .
O20 O 0.4337(4) 0.3231(4) 0.3567(4) 0.0218 1.0000 Uani . . . . . .
O21 O 0.4355(4) 0.1898(4) 0.1988(4) 0.0204 1.0000 Uani . . . . . .
O22 O 0.2128(4) 0.2467(5) 0.5963(4) 0.0288 1.0000 Uani . . . . . .
O23 O 0.1794(4) -0.0334(5) 0.4895(4) 0.0271 1.0000 Uani . . . . . .
O24 O 0.1503(4) -0.2362(5) 0.1577(4) 0.0309 1.0000 Uani . . . . . .
O25 O 0.1157(4) -0.1458(5) -0.0072(4) 0.0327 1.0000 Uani . . . . . .
O26 O 0.1508(4) 0.1980(5) 0.1318(4) 0.0326 1.0000 Uani . . . . . .
O27 O 0.1785(4) 0.3645(5) 0.3917(5) 0.0328 1.0000 Uani . . . . . .
O28 O 0.4734(4) 0.4405(4) 0.5415(4) 0.0267 1.0000 Uani . . . . . .
O29 O 0.3941(4) -0.1498(4) 0.1071(4) 0.0249 1.0000 Uani . . . . . .
O30 O 0.4386(4) 0.0145(4) 0.2707(4) 0.0182 1.0000 Uani . . . . . .
O31 O 0.4402(4) -0.0786(4) 0.3583(4) 0.0246 1.0000 Uani . . . . . .
O32 O 0.3949(4) 0.0873(4) 0.0177(4) 0.0271 1.0000 Uani . . . . . .
O33 O 0.4188(4) 0.3474(4) 0.2192(4) 0.0274 1.0000 Uani . . . . . .
O34 O 0.0247(4) 0.1225(5) 0.3892(5) 0.0330 1.0000 Uani . . . . . .
O35 O -0.0194(4) 0.0128(5) 0.2033(4) 0.0438 1.0000 Uani D . . . . .
O36 O 0.0074(4) -0.0742(5) 0.2997(5) 0.0338 1.0000 Uani . . . . . .
O37 O 0.5902(4) 0.1503(4) 0.3908(4) 0.0210 1.0000 Uani . . . . . .
O38 O 0.5801(4) 0.1226(4) 0.2120(4) 0.0265 1.0000 Uani . . . . . .
O39 O 0.6159(4) 0.3039(4) 0.3675(4) 0.0269 1.0000 Uani . . . . . .
C27 C 0.0783(10) 0.5737(10) 0.1862(8) 0.1216 1.0000 Uani D . . . . .
C22 C 0.8041(12) 0.3593(12) 0.0469(8) 0.1460 1.0000 Uani D . . . . .
Cu1 Cu 0.5000 0.5000 0.0000 0.0279 1.0000 Uani S . . . . .
V1 V 0.23757(9) 0.20294(10) 0.50153(9) 0.0178 1.0000 Uani . . . . . .
V2 V 0.22426(9) 0.00511(10) 0.43105(10) 0.0185 1.0000 Uani . . . . . .
V3 V 0.19501(9) -0.12649(10) 0.20524(10) 0.0202 1.0000 Uani . . . . . .
V4 V 0.17823(9) -0.06347(10) 0.08135(10) 0.0215 1.0000 Uani . . . . . .
V5 V 0.19610(9) 0.16475(11) 0.18175(10) 0.0204 1.0000 Uani . . . . . .
V6 V 0.22612(10) 0.29561(11) 0.37360(10) 0.0206 1.0000 Uani . . . . . .
V7 V 0.40962(9) 0.19902(10) 0.50917(9) 0.0157 1.0000 Uani . . . . . .
V8 V 0.38833(9) -0.02148(10) 0.35041(9) 0.0163 1.0000 Uani . . . . . .
V9 V 0.36347(9) -0.06682(10) 0.16404(9) 0.0160 1.0000 Uani . . . . . .
V10 V 0.35700(9) 0.08340(10) 0.09784(9) 0.0175 1.0000 Uani . . . . . .
V11 V 0.38195(9) 0.27145(10) 0.24636(9) 0.0168 1.0000 Uani . . . . . .
V12 V 0.41236(9) 0.34213(10) 0.46576(9) 0.0174 1.0000 Uani . . . . . .
Bi1 Bi 0.10055(2) 0.04552(3) 0.29522(2) 0.0233 1.0000 Uani . . . . . .
Bi2 Bi 0.49825(2) 0.16914(2) 0.31473(2) 0.0162 1.0000 Uani . . . . . .
Br1 Br 0.29747(5) 0.10824(6) 0.30115(6) 0.0177 1.0000 Uani . . . . . .
S24 S 0.3143(12) 0.5448(8) 0.2646(16) 0.0921 0.1504 Uani D . . 3 2 .
C4 C -0.1473(7) -0.029(2) 0.0958(17) 0.0531 0.297(10) Uani D . P 1 1 .
C200 C -0.0580(10) 0.0303(7) 0.0739(7) 0.0581 0.703(10) Uani D . P 1 2 .
C201 C -0.1462(5) -0.1114(9) 0.0846(6) 0.0655 0.703(10) Uani D . P 1 2 .
O450 O 0.2639(6) 0.6022(5) 0.3258(6) 0.0666 0.8496 Uani D . . 3 1 .
O451 O 0.2706(17) 0.6061(11) 0.316(3) 0.0888 0.1504 Uani D . . 3 2 .
O44 O 0.0422(8) 0.6280(8) 0.3198(7) 0.1478 1.0000 Uani D . . . . .
S25 S 0.1015(7) 0.6237(8) 0.2972(9) 0.1270 0.1284 Uani D . . 4 2 .
O47 O 0.7408(9) 0.3595(9) 0.1730(9) 0.1495 1.0000 Uani D . . . . .
S100 S 0.7510(6) 0.4033(8) 0.1187(8) 0.1415 0.540(12) Uani D . P 6 2 .
S101 S 0.8176(6) 0.4032(9) 0.1520(8) 0.1247 0.460(12) Uani D . P 6 1 .
C23 C 0.8213(12) 0.5040(7) 0.1746(12) 0.1482 1.0000 Uani D . . . . .
O43 O 0.7316(4) 0.9289(6) 0.2266(5) 0.0662 1.0000 Uani D . . . . .
H51 H -0.1748 -0.1232 0.3647 0.0580 1.0000 Uiso R . . . . .
H52 H -0.1504 -0.1761 0.2731 0.0580 1.0000 Uiso R . . . . .
H53 H -0.1559 -0.0784 0.3063 0.0579 1.0000 Uiso R . . . . .
H61 H -0.0597 -0.1505 0.4409 0.0670 1.0000 Uiso R . . . . .
H62 H 0.0286 -0.1328 0.4191 0.0669 1.0000 Uiso R . . . . .
H63 H -0.0472 -0.2076 0.3440 0.0670 1.0000 Uiso R . . . . .
H21 H -0.1385 0.1793 0.3606 0.1150 1.0000 Uiso R . . . . .
H22 H -0.1226 0.1484 0.4265 0.1150 1.0000 Uiso R . . . . .
H23 H -0.1357 0.0798 0.3244 0.1150 1.0000 Uiso R . . . . .
H11 H -0.0043 0.3289 0.4877 0.1119 1.0000 Uiso R . . . . .
H12 H 0.0072 0.2692 0.5264 0.1120 1.0000 Uiso R . . . . .
H13 H 0.0811 0.3202 0.4987 0.1121 1.0000 Uiso R . . . . .
H2001 H -0.0698 -0.0010 0.0104 0.0881 0.703(10) Uiso R . P 1 2 .
H2002 H -0.1029 0.0487 0.0978 0.0880 0.703(10) Uiso R . P 1 2 .
H2003 H -0.0090 0.0843 0.0971 0.0879 0.703(10) Uiso R . P 1 2 .
H2011 H -0.1715 -0.1346 0.0252 0.1020 0.703(10) Uiso R . P 1 2 .
H2012 H -0.1500 -0.1623 0.0921 0.1020 0.703(10) Uiso R . P 1 2 .
H2013 H -0.1732 -0.0736 0.1257 0.1020 0.703(10) Uiso R . P 1 2 .
H81 H 0.6540 0.2230 0.6065 0.0481 1.0000 Uiso R . . . . .
H82 H 0.6497 0.1295 0.5228 0.0479 1.0000 Uiso R . . . . .
H83 H 0.5693 0.1499 0.5454 0.0481 1.0000 Uiso R . . . . .
H71 H 0.7768 0.2921 0.5292 0.0571 1.0000 Uiso R . . . . .
H72 H 0.7498 0.1881 0.4529 0.0569 1.0000 Uiso R . . . . .
H73 H 0.7536 0.2646 0.4315 0.0570 1.0000 Uiso R . . . . .
H111 H 0.7708 0.5104 0.4580 0.1180 1.0000 Uiso R . . . . .
H112 H 0.7676 0.4298 0.4733 0.1181 1.0000 Uiso R . . . . .
H113 H 0.7631 0.4132 0.3780 0.1180 1.0000 Uiso R . . . . .
H121 H 0.6513 0.5045 0.3653 0.0659 1.0000 Uiso R . . . . .
H122 H 0.6432 0.4050 0.2889 0.0660 1.0000 Uiso R . . . . .
H123 H 0.5657 0.4246 0.3246 0.0661 1.0000 Uiso R . . . . .
H91 H 0.7574 0.1803 0.1432 0.1310 1.0000 Uiso R . . . . .
H92 H 0.7516 0.1748 0.2290 0.1310 1.0000 Uiso R . . . . .
H93 H 0.7050 0.0869 0.1367 0.1310 1.0000 Uiso R . . . . .
H101 H 0.6336 0.1615 0.0470 0.0710 1.0000 Uiso R . . . . .
H102 H 0.5848 0.0693 0.0439 0.0710 1.0000 Uiso R . . . . .
H103 H 0.5446 0.1440 0.0662 0.0710 1.0000 Uiso R . . . . .
H191 H 0.5519 0.9612 0.2305 0.0760 1.0000 Uiso R . . . . .
H192 H 0.6012 0.9471 0.1542 0.0760 1.0000 Uiso R . . . . .
H193 H 0.5677 0.8677 0.1754 0.0759 1.0000 Uiso R . . . . .
H201 H 0.6055 0.9734 0.3725 0.0870 1.0000 Uiso R . . . . .
H202 H 0.6867 0.9571 0.3852 0.0870 1.0000 Uiso R . . . . .
H203 H 0.6136 0.8770 0.3088 0.0870 1.0000 Uiso R . . . . .
H251 H 0.2698 0.3834 0.2224 0.1301 0.8496 Uiso R . . 3 1 .
H252 H 0.2847 0.4482 0.1833 0.1299 0.8496 Uiso R . . 3 1 .
H253 H 0.1982 0.4077 0.1984 0.1297 0.8496 Uiso R . . 3 1 .
H241 H 0.3896 0.4898 0.3298 0.1571 0.8496 Uiso R . . 3 1 .
H242 H 0.4137 0.5985 0.3838 0.1569 0.8496 Uiso R . . 3 1 .
H243 H 0.3961 0.5450 0.2802 0.1569 0.8496 Uiso R . . 3 1 .
H271 H 0.1130 0.6001 0.1573 0.1830 0.8716 Uiso R . . 4 1 .
H272 H 0.0272 0.5309 0.1468 0.1830 0.8716 Uiso R . . 4 1 .
H273 H 0.1041 0.5423 0.2033 0.1829 0.8716 Uiso R . . 4 1 .
H261 H 0.1769 0.7708 0.3020 0.1650 0.8716 Uiso R . . 4 1 .
H262 H 0.1595 0.7739 0.3902 0.1649 0.8716 Uiso R . . 4 1 .
H263 H 0.1940 0.7002 0.3224 0.1649 0.8716 Uiso R . . 4 1 .
H221 H 0.8191 0.3021 0.0187 0.2229 0.460(12) Uiso R . P 6 1 .
H222 H 0.7446 0.3433 0.0256 0.2230 0.460(12) Uiso R . P 6 1 .
H223 H 0.8403 0.4078 0.0358 0.2230 0.460(12) Uiso R . P 6 1 .
H224 H 0.8269 0.3874 0.0156 0.1781 0.540(12) Uiso R . P 6 2 .
H226 H 0.8137 0.3097 0.0399 0.1779 0.540(12) Uiso . . P 6 2 .
H254 H 0.2310 0.4029 0.1602 0.1300 0.1504 Uiso R . . 3 2 .
H255 H 0.2957 0.4008 0.2249 0.1300 0.1504 Uiso . . . 3 2 .
H256 H 0.2175 0.4247 0.2536 0.1300 0.1504 Uiso . . . 3 2 .
H41 H -0.1623 -0.0699 0.0329 0.0770 0.297(10) Uiso R . P 1 1 .
H42 H -0.1716 0.0177 0.1135 0.0770 0.297(10) Uiso R . P 1 1 .
H43 H -0.1663 -0.0634 0.1242 0.0770 0.297(10) Uiso R . P 1 1 .
S7 S 0.56627(15) 0.64617(15) -0.04856(14) 0.0249 1.0000 Uani . . . . . .
S9 S 0.57314(17) 0.60693(17) 0.19579(15) 0.0358 1.0000 Uani D . . 2 2 .
S8 S 0.3808(2) 0.6309(2) 0.09656(19) 0.0433 1.0000 Uani . . . . . .
O40 O 0.5523(4) 0.6295(4) 0.0284(4) 0.0319 1.0000 Uani . . . . . .
O41 O 0.3945(5) 0.5459(5) 0.0847(5) 0.0380 1.0000 Uani . . . . . .
O42 O 0.5711(4) 0.5281(4) 0.1032(3) 0.0328 1.0000 Uani D . . . . .
C13 C 0.4965(6) 0.7012(7) -0.0497(7) 0.0325 1.0000 Uani . . . . . .
C14 C 0.6593(6) 0.7429(7) -0.0044(6) 0.0305 1.0000 Uani . . . . . .
C15 C 0.5915(6) 0.5677(5) 0.2643(4) 0.0423 1.0000 Uani D . . 2 2 .
C18 C 0.2860(10) 0.6290(12) 0.1336(13) 0.0823 1.0000 Uani . . . . . .
H131 H 0.5059 0.7188 -0.0932 0.0490 1.0000 Uiso R . . . . .
H132 H 0.5054 0.7553 0.0073 0.0491 1.0000 Uiso R . . . . .
H133 H 0.4417 0.6582 -0.0646 0.0489 1.0000 Uiso R . . . . .
H141 H 0.6694 0.7646 -0.0448 0.0460 1.0000 Uiso R . . . . .
H142 H 0.6558 0.7916 0.0513 0.0460 1.0000 Uiso R . . . . .
H143 H 0.7028 0.7244 0.0042 0.0460 1.0000 Uiso R . . . . .
H181 H 0.2753 0.6831 0.1436 0.1260 1.0000 Uiso R . . . . .
H182 H 0.2894 0.6288 0.1878 0.1261 1.0000 Uiso R . . . . .
H183 H 0.2428 0.5742 0.0893 0.1260 1.0000 Uiso R . . . . .
C17 C 0.6690(5) 0.6910(5) 0.2225(5) 0.0615 1.0000 Uani D . . 2 2 .
C28 C 0.4410(11) 0.7239(10) 0.1943(10) 0.0772 1.0000 Uani . . . . . .
H281 H 0.4248 0.7759 0.2090 0.1180 1.0000 Uiso R . . . . .
H282 H 0.4975 0.7386 0.1884 0.1181 1.0000 Uiso R . . . . .
H283 H 0.4333 0.7094 0.2402 0.1180 1.0000 Uiso R . . . . .
S45 S 0.9597(3) 0.6308(4) 0.0380(4) 0.0887 0.665(12) Uani D . P 5 1 .
O45 O 0.8841(6) 0.5516(6) 0.0061(8) 0.0763 0.665(12) Uani D . P 5 1 .
C167 C 0.9521(8) 0.7131(8) 0.1384(7) 0.0605 0.665(12) Uani D . P 5 1 .
C168 C 0.9510(11) 0.6851(10) -0.0175(10) 0.0973 0.665(12) Uani D . P 5 1 .
H1671 H 0.9552 0.6927 0.1786 0.0634 0.665(12) Uiso R . P 5 1 .
H1672 H 0.9945 0.7712 0.1593 0.0634 0.665(12) Uiso R . P 5 1 .
H1673 H 0.9007 0.7195 0.1334 0.0634 0.665(12) Uiso R . P 5 1 .
H1681 H 1.0000 0.7366 0.0005 0.1383 0.665(12) Uiso R . P 5 1 .
H1682 H 0.9419 0.6438 -0.0795 0.1383 0.665(12) Uiso R . P 5 1 .
H1683 H 0.9065 0.7062 -0.0032 0.1383 0.665(12) Uiso R . P 5 1 .
H264 H 0.1759 0.7698 0.3910 0.1318 0.1284 Uiso R . . 4 2 .
H265 H 0.1266 0.7598 0.3117 0.1318 0.1284 Uiso . . . 4 2 .
H266 H 0.2052 0.7353 0.3021 0.1318 0.1284 Uiso . . . 4 2 .
H274 H 0.0459 0.5099 0.1602 0.1467 0.1284 Uiso R . . 4 2 .
H275 H 0.0490 0.6041 0.1731 0.1467 0.1284 Uiso . . . 4 2 .
H276 H 0.1275 0.5796 0.1636 0.1467 0.1284 Uiso . . . 4 2 .
H244 H 0.4241 0.6004 0.3663 0.1255 0.1504 Uiso R . . 3 2 .
H245 H 0.3531 0.5188 0.3631 0.1255 0.1504 Uiso . . . 3 2 .
H246 H 0.4036 0.4929 0.2889 0.1255 0.1504 Uiso . . . 3 2 .
H231 H 0.8295 0.5417 0.2327 0.1807 0.460(12) Uiso . . P 6 1 .
H232 H 0.8643 0.5242 0.1478 0.1807 0.460(12) Uiso . . P 6 1 .
H233 H 0.7706 0.4938 0.1432 0.1807 0.460(12) Uiso . . P 6 1 .
H234 H 0.8036 0.5418 0.2198 0.1807 0.540(12) Uiso . . P 6 2 .
H235 H 0.8673 0.4934 0.1913 0.1807 0.540(12) Uiso . . P 6 2 .
H236 H 0.8349 0.5243 0.1332 0.1807 0.540(12) Uiso . . P 6 2 .
H171 H 0.6706 0.7231 0.1922 0.0530 1.0000 Uiso R . . 2 2 .
H172 H 0.6827 0.7340 0.2844 0.0530 1.0000 Uiso R . . 2 2 .
H173 H 0.7072 0.6601 0.2058 0.0530 1.0000 Uiso R . . 2 2 .
H151 H 0.5455 0.5200 0.2612 0.0429 1.0000 Uiso R . . 2 2 .
H152 H 0.6097 0.6183 0.3236 0.0429 1.0000 Uiso R . . 2 2 .
H153 H 0.6342 0.5444 0.2449 0.0429 1.0000 Uiso R . . 2 2 .
H31 H 0.0195 0.1778 0.1960 0.0732 0.297(10) Uiso R . P 1 1 .
H32 H -0.0642 0.1518 0.2228 0.0732 0.297(10) Uiso R . P 1 1 .
H33 H -0.0607 0.1461 0.1327 0.0732 0.297(10) Uiso R . P 1 1 .
O480 O 0.925(3) 0.337(3) 0.373(4) 0.1223 0.32(3) Uani D . P 7 1 .
O481 O 0.9085(18) 0.324(2) 0.359(2) 0.1898 0.68(3) Uani D . P 7 2 .
S110 S 0.9506(12) 0.417(2) 0.357(3) 0.1261 0.32(3) Uani D . P 7 1 .
S111 S 0.9466(12) 0.3740(18) 0.3120(18) 0.1995 0.68(3) Uani D . P 7 2 .
C210 C 1.0613(19) 0.489(4) 0.416(4) 0.1278 0.32(3) Uani D . P 7 1 .
C211 C 1.043(2) 0.472(2) 0.392(3) 0.2006 0.68(3) Uani D . P 7 2 .
C221 C 1.002(2) 0.301(3) 0.233(2) 0.2015 0.68(3) Uani D . P 7 2 .
C220 C 0.975(3) 0.367(5) 0.241(3) 0.1371 0.32(3) Uani D . P 7 1 .
H2101 H 1.0616 0.5246 0.4776 0.1616 0.32(3) Uiso R . P 7 1 .
H2102 H 1.0921 0.4501 0.4077 0.1616 0.32(3) Uiso R . P 7 1 .
H2103 H 1.0850 0.5286 0.3951 0.1616 0.32(3) Uiso R . P 7 1 .
H2201 H 0.9272 0.3247 0.1977 0.1787 0.32(3) Uiso R . P 7 1 .
H2202 H 1.0102 0.3349 0.2408 0.1787 0.32(3) Uiso R . P 7 1 .
H2203 H 1.0030 0.4135 0.2283 0.1787 0.32(3) Uiso R . P 7 1 .
H2111 H 1.0280 0.5191 0.4378 0.1895 0.68(3) Uiso R . P 7 2 .
H2112 H 1.0729 0.4496 0.4156 0.1895 0.68(3) Uiso R . P 7 2 .
H2113 H 1.0768 0.4979 0.3619 0.1895 0.68(3) Uiso R . P 7 2 .
H2211 H 0.9644 0.2452 0.1849 0.1787 0.68(3) Uiso R . P 7 2 .
H2212 H 1.0338 0.2864 0.2644 0.1787 0.68(3) Uiso R . P 7 2 .
H2213 H 1.0377 0.3348 0.2106 0.1787 0.68(3) Uiso R . P 7 2 .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.059020(7)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 . S1 . 1.767(15) yes
C1 . H11 . 0.961 no
C1 . H12 . 0.958 no
C1 . H13 . 0.959 no
C2 . S1 . 1.792(14) yes
C2 . H21 . 0.958 no
C2 . H22 . 0.960 no
C2 . H23 . 0.961 no
C3 . S2 . 1.729(7) yes
C3 . H31 . 0.950 no
C3 . H32 . 0.950 no
C3 . H33 . 0.950 no
S200 . O35 . 1.512(5) yes
S200 . C200 . 1.728(7) yes
S200 . C201 . 1.726(7) yes
C5 . S3 . 1.765(11) yes
C5 . H51 . 0.959 no
C5 . H52 . 0.956 no
C5 . H53 . 0.957 no
C6 . S3 . 1.785(12) yes
C6 . H61 . 0.960 no
C6 . H62 . 0.962 no
C6 . H63 . 0.955 no
C7 . S4 . 1.779(10) yes
C7 . H71 . 0.960 no
C7 . H72 . 0.961 no
C7 . H73 . 0.954 no
C8 . S4 . 1.771(9) yes
C8 . H81 . 0.955 no
C8 . H82 . 0.960 no
C8 . H83 . 0.958 no
C9 . S5 . 1.801(16) yes
C9 . H91 . 0.961 no
C9 . H92 . 0.958 no
C9 . H93 . 0.962 no
C10 . S5 . 1.742(12) yes
C10 . H101 . 0.959 no
C10 . H102 . 0.961 no
C10 . H103 . 0.960 no
C11 . S6 . 1.765(15) yes
C11 . H111 . 0.958 no
C11 . H112 . 0.957 no
C11 . H113 . 0.959 no
C12 . S6 . 1.759(11) yes
C12 . H121 . 0.959 no
C12 . H122 . 0.960 no
C12 . H123 . 0.957 no
C19 . S13 . 1.726(6) yes
C19 . H191 . 0.958 no
C19 . H192 . 0.960 no
C19 . H193 . 0.959 no
C20 . S13 . 1.727(6) yes
C20 . H201 . 0.961 no
C20 . H202 . 0.960 no
C20 . H203 . 0.958 no
C24 . S14 . 1.691(6) yes
C24 . H241 . 0.964 no
C24 . H242 . 0.960 no
C24 . H243 . 0.960 no
C24 . S24 . 1.683(6) yes
C24 . H244 . 0.950 no
C24 . H245 . 0.922 no
C24 . H246 . 1.017 no
C25 . S14 . 1.697(6) yes
C25 . H251 . 0.962 no
C25 . H252 . 0.958 no
C25 . H253 . 0.953 no
C25 . S24 . 1.705(6) yes
C25 . H254 . 0.960 no
C25 . H255 . 1.029 no
C25 . H256 . 0.901 no
C26 . S15 . 1.692(5) yes
C26 . H261 . 0.961 no
C26 . H262 . 0.962 no
C26 . H263 . 0.959 no
C26 . S25 . 1.692(5) yes
C26 . H264 . 0.950 no
C26 . H265 . 0.946 no
C26 . H266 . 0.945 no
S1 . O34 . 1.522(7) yes
S2 . O35 . 1.542(6) yes
S2 . C4 . 1.729(7) yes
S3 . O36 . 1.542(7) yes
S4 . O37 . 1.540(6) yes
S5 . O38 . 1.530(6) yes
S6 . O39 . 1.522(6) yes
S13 . O43 . 1.468(6) yes
S14 . O450 . 1.467(6) yes
S15 . C27 . 1.694(5) yes
S15 . O44 . 1.129(5) yes
O1 . V1 . 1.866(6) yes
O1 . V2 . 1.943(6) yes
O1 . Bi1 . 2.337(6) yes
O2 . V3 . 1.855(6) yes
O2 . V4 . 1.918(6) yes
O2 . Bi1 . 2.455(6) yes
O3 . V5 . 1.838(6) yes
O3 . V6 . 1.932(6) yes
O3 . Bi1 . 2.442(6) yes
O4 . V1 . 1.754(6) yes
O4 . V6 . 1.867(6) yes
O5 . V4 . 1.866(6) yes
O5 . V5 . 1.772(6) yes
O6 . V2 . 1.845(6) yes
O6 . V3 . 1.779(6) yes
O7 . V5 . 1.994(6) yes
O7 . V6 . 1.900(6) yes
O7 . V11 . 1.923(6) yes
O8 . V1 . 1.991(6) yes
O8 . V2 . 1.921(6) yes
O8 . V7 . 1.919(6) yes
O9 . V2 . 1.788(6) yes
O9 . V8 . 1.825(6) yes
O10 . V4 . 1.801(6) yes
O10 . V10 . 1.799(6) yes
O11 . V3 . 1.972(6) yes
O11 . V4 . 1.905(6) yes
O11 . V9 . 1.926(6) yes
O12 . V3 . 1.915(6) yes
O12 . V8 . 1.916(6) yes
O12 . V9 . 1.991(6) yes
O13 . V5 . 1.932(6) yes
O13 . V10 . 1.910(6) yes
O13 . V11 . 1.998(6) yes
O14 . V1 . 1.915(6) yes
O14 . V7 . 1.984(6) yes
O14 . V12 . 1.932(6) yes
O15 . V6 . 1.794(6) yes
O15 . V12 . 1.838(6) yes
O16 . V7 . 1.592(6) yes
O17 . V7 . 1.782(6) yes
O17 . V8 . 1.833(6) yes
O18 . V9 . 1.759(6) yes
O18 . V10 . 1.860(6) yes
O19 . V7 . 1.847(6) yes
O19 . V12 . 1.920(6) yes
O19 . Bi2 . 2.420(5) yes
O20 . V11 . 1.783(6) yes
O20 . V12 . 1.854(6) yes
O21 . V10 . 1.923(6) yes
O21 . V11 . 1.825(6) yes
O21 . Bi2 . 2.545(6) yes
O22 . V1 . 1.598(6) yes
O23 . V2 . 1.594(6) yes
O24 . V3 . 1.597(7) yes
O25 . V4 . 1.590(6) yes
O26 . V5 . 1.592(6) yes
O27 . V6 . 1.590(6) yes
O28 . V12 . 1.587(6) yes
O29 . V9 . 1.582(6) yes
O30 . V8 . 1.936(6) yes
O30 . V9 . 1.869(6) yes
O30 . Bi2 . 2.310(6) yes
O31 . V8 . 1.600(6) yes
O32 . V10 . 1.597(6) yes
O33 . V11 . 1.602(6) yes
O34 . Bi1 . 2.308(6) yes
O35 . Bi1 . 2.378(6) yes
O35 . Bi1 . 2.378(6) yes
O36 . Bi1 . 2.285(6) yes
O37 . Bi2 . 2.287(6) yes
O38 . Bi2 . 2.315(6) yes
O39 . Bi2 . 2.364(6) yes
C27 . H271 . 0.959 no
C27 . H272 . 0.957 no
C27 . H273 . 0.960 no
C27 . S25 . 1.694(5) yes
C27 . H274 . 0.950 no
C27 . H275 . 0.946 no
C27 . H276 . 0.955 no
C22 . S101 . 1.608(5) yes
C22 . H221 . 1.006 no
C22 . H222 . 1.009 no
C22 . H223 . 1.008 no
C22 . S100 . 1.609(5) yes
C22 . H224 . 0.932 no
C22 . H226 . 0.893 no
Cu1 . O41 2_665 2.473(7) yes
Cu1 . S7 2_665 3.025(2) yes
Cu1 . S9 2_665 3.038(2) yes
Cu1 . O40 2_665 1.981(6) yes
Cu1 . O42 2_665 1.953(6) yes
Cu1 . S7 . 3.025(2) yes
Cu1 . S9 . 3.038(2) yes
Cu1 . O40 . 1.981(6) yes
Cu1 . O41 . 2.473(7) yes
Cu1 . O42 . 1.953(6) yes
V1 . V2 . 3.013(2) yes
V1 . V6 . 3.419(2) yes
V1 . V7 . 3.039(2) yes
V2 . V8 . 3.285(2) yes
V2 . Bi1 . 3.6734(15) yes
V3 . V4 . 2.954(2) yes
V3 . V9 . 3.045(2) yes
V3 . Bi1 . 3.5943(16) yes
V4 . V10 . 3.306(2) yes
V5 . V6 . 2.947(2) yes
V5 . Bi1 . 3.6575(15) yes
V7 . V12 . 2.973(2) yes
V7 . Bi2 . 3.6596(14) yes
V8 . V9 . 2.9801(19) yes
V9 . V10 . 3.4185(19) yes
V10 . V11 . 2.948(2) yes
V11 . Bi2 . 3.6368(15) yes
S24 . O451 . 1.465(7) yes
C4 . H41 . 0.960 no
C4 . H42 . 0.960 no
C4 . H43 . 0.960 no
C200 . H2001 . 0.964 no
C200 . H2002 . 0.965 no
C200 . H2003 . 0.963 no
C201 . H2011 . 0.961 no
C201 . H2012 . 0.957 no
C201 . H2013 . 0.961 no
O44 . S25 . 1.129(5) yes
O47 . S101 . 1.487(5) yes
O47 . S100 . 1.486(5) yes
S100 . C23 . 1.606(5) yes
S101 . C23 . 1.606(5) yes
C23 . H231 . 0.889 no
C23 . H232 . 0.964 no
C23 . H233 . 0.960 no
C23 . H234 . 0.890 no
C23 . H235 . 0.956 no
C23 . H236 . 0.965 no
S7 . O40 . 1.537(6) yes
S7 . C13 . 1.785(10) yes
S7 . C14 . 1.777(9) yes
S9 . O42 . 1.536(5) yes
S9 . C15 . 1.735(6) yes
S9 . C17 . 1.740(6) yes
S8 . O41 . 1.508(8) yes
S8 . C18 . 1.789(16) yes
S8 . C28 . 1.709(14) yes
C13 . H131 . 0.960 no
C13 . H132 . 0.958 no
C13 . H133 . 0.961 no
C14 . H141 . 0.961 no
C14 . H142 . 0.959 no
C14 . H143 . 0.953 no
C15 . H151 . 0.950 no
C15 . H152 . 0.950 no
C15 . H153 . 0.950 no
C18 . H181 . 0.963 no
C18 . H182 . 0.963 no
C18 . H183 . 0.961 no
C17 . H171 . 0.950 no
C17 . H172 . 0.950 no
C17 . H173 . 0.950 no
C28 . H281 . 0.959 no
C28 . H282 . 0.966 no
C28 . H283 . 0.965 no
S45 . O45 . 1.454(6) yes
S45 . C167 . 1.698(7) yes
S45 . C168 . 1.710(7) yes
C167 . H1671 . 0.950 no
C167 . H1672 . 0.950 no
C167 . H1673 . 0.950 no
C168 . H1681 . 0.950 no
C168 . H1682 . 0.950 no
C168 . H1683 . 0.950 no
O480 . S110 . 1.515(7) yes
O481 . S111 . 1.515(7) yes
S110 . C210 . 1.905(7) yes
S110 . C220 . 1.906(7) yes
S111 . C211 . 1.906(7) yes
S111 . C221 . 1.904(7) yes
C210 . H2101 . 0.950 no
C210 . H2102 . 0.950 no
C210 . H2103 . 0.950 no
C211 . H2111 . 0.950 no
C211 . H2112 . 0.950 no
C211 . H2113 . 0.950 no
C221 . H2211 . 0.950 no
C221 . H2212 . 0.950 no
C221 . H2213 . 0.950 no
C220 . H2201 . 0.950 no
C220 . H2202 . 0.950 no
C220 . H2203 . 0.950 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
S1 . C1 . H11 . 109.2 no
S1 . C1 . H12 . 108.7 no
H11 . C1 . H12 . 109.8 no
S1 . C1 . H13 . 109.4 no
H11 . C1 . H13 . 109.6 no
H12 . C1 . H13 . 110.1 no
S1 . C2 . H21 . 109.2 no
S1 . C2 . H22 . 108.8 no
H21 . C2 . H22 . 109.3 no
S1 . C2 . H23 . 110.2 no
H21 . C2 . H23 . 109.6 no
H22 . C2 . H23 . 109.6 no
S2 . C3 . H31 . 109.8 no
S2 . C3 . H32 . 109.3 no
H31 . C3 . H32 . 109.5 no
S2 . C3 . H33 . 109.3 no
H31 . C3 . H33 . 109.5 no
H32 . C3 . H33 . 109.5 no
O35 . S200 . C200 . 104.51(7) yes
O35 . S200 . C201 . 104.52(7) yes
C200 . S200 . C201 . 98.26(7) yes
S3 . C5 . H51 . 108.8 no
S3 . C5 . H52 . 109.3 no
H51 . C5 . H52 . 110.0 no
S3 . C5 . H53 . 109.0 no
H51 . C5 . H53 . 109.8 no
H52 . C5 . H53 . 110.0 no
S3 . C6 . H61 . 109.2 no
S3 . C6 . H62 . 109.2 no
H61 . C6 . H62 . 110.1 no
S3 . C6 . H63 . 109.1 no
H61 . C6 . H63 . 109.8 no
H62 . C6 . H63 . 109.4 no
S4 . C7 . H71 . 110.1 no
S4 . C7 . H72 . 109.9 no
H71 . C7 . H72 . 109.3 no
S4 . C7 . H73 . 109.2 no
H71 . C7 . H73 . 109.2 no
H72 . C7 . H73 . 109.1 no
S4 . C8 . H81 . 108.6 no
S4 . C8 . H82 . 109.0 no
H81 . C8 . H82 . 109.9 no
S4 . C8 . H83 . 109.4 no
H81 . C8 . H83 . 110.3 no
H82 . C8 . H83 . 109.6 no
S5 . C9 . H91 . 109.3 no
S5 . C9 . H92 . 109.2 no
H91 . C9 . H92 . 109.9 no
S5 . C9 . H93 . 108.9 no
H91 . C9 . H93 . 109.9 no
H92 . C9 . H93 . 109.6 no
S5 . C10 . H101 . 109.2 no
S5 . C10 . H102 . 109.3 no
H101 . C10 . H102 . 109.5 no
S5 . C10 . H103 . 109.4 no
H101 . C10 . H103 . 109.8 no
H102 . C10 . H103 . 109.5 no
S6 . C11 . H111 . 109.8 no
S6 . C11 . H112 . 109.6 no
H111 . C11 . H112 . 109.3 no
S6 . C11 . H113 . 109.3 no
H111 . C11 . H113 . 109.5 no
H112 . C11 . H113 . 109.3 no
S6 . C12 . H121 . 109.3 no
S6 . C12 . H122 . 108.7 no
H121 . C12 . H122 . 109.6 no
S6 . C12 . H123 . 109.7 no
H121 . C12 . H123 . 109.7 no
H122 . C12 . H123 . 109.7 no
S13 . C19 . H191 . 108.6 no
S13 . C19 . H192 . 107.6 no
H191 . C19 . H192 . 109.9 no
S13 . C19 . H193 . 110.2 no
H191 . C19 . H193 . 110.2 no
H192 . C19 . H193 . 110.3 no
S13 . C20 . H201 . 109.1 no
S13 . C20 . H202 . 109.0 no
H201 . C20 . H202 . 109.6 no
S13 . C20 . H203 . 109.8 no
H201 . C20 . H203 . 109.9 no
H202 . C20 . H203 . 109.5 no
S14 . C24 . H241 . 108.4 no
S14 . C24 . H242 . 111.4 no
H241 . C24 . H242 . 110.1 no
S14 . C24 . H243 . 106.4 no
H241 . C24 . H243 . 110.8 no
H242 . C24 . H243 . 109.6 no
S24 . C24 . H244 . 112.1 no
S24 . C24 . H245 . 108.3 no
H244 . C24 . H245 . 113.8 no
S24 . C24 . H246 . 104.4 no
H244 . C24 . H246 . 111.4 no
H245 . C24 . H246 . 106.2 no
S14 . C25 . H251 . 109.0 no
S14 . C25 . H252 . 108.9 no
H251 . C25 . H252 . 109.7 no
S14 . C25 . H253 . 111.2 no
H251 . C25 . H253 . 109.0 no
H252 . C25 . H253 . 109.0 no
S24 . C25 . H254 . 111.0 no
S24 . C25 . H255 . 104.2 no
H254 . C25 . H255 . 109.3 no
S24 . C25 . H256 . 111.1 no
H254 . C25 . H256 . 112.0 no
H255 . C25 . H256 . 109.0 no
S15 . C26 . H261 . 109.3 no
S15 . C26 . H262 . 109.1 no
H261 . C26 . H262 . 109.8 no
S15 . C26 . H263 . 109.6 no
H261 . C26 . H263 . 109.2 no
H262 . C26 . H263 . 109.8 no
S25 . C26 . H264 . 109.3 no
S25 . C26 . H265 . 109.1 no
H264 . C26 . H265 . 109.1 no
S25 . C26 . H266 . 110.0 no
H264 . C26 . H266 . 109.1 no
H265 . C26 . H266 . 110.2 no
C2 . S1 . C1 . 99.9(8) yes
C2 . S1 . O34 . 102.6(6) yes
C1 . S1 . O34 . 103.3(6) yes
C3 . S2 . O35 . 104.53(7) yes
C3 . S2 . C4 . 98.26(7) yes
O35 . S2 . C4 . 104.53(7) yes
C6 . S3 . C5 . 99.7(5) yes
C6 . S3 . O36 . 103.9(5) yes
C5 . S3 . O36 . 103.2(5) yes
C7 . S4 . C8 . 99.9(5) yes
C7 . S4 . O37 . 102.9(4) yes
C8 . S4 . O37 . 103.5(4) yes
C9 . S5 . C10 . 97.4(7) yes
C9 . S5 . O38 . 101.0(6) yes
C10 . S5 . O38 . 104.2(5) yes
C11 . S6 . C12 . 98.6(8) yes
C11 . S6 . O39 . 101.3(5) yes
C12 . S6 . O39 . 106.4(5) yes
C20 . S13 . C19 . 97.09(7) yes
C20 . S13 . O43 . 106.22(7) yes
C19 . S13 . O43 . 106.22(7) yes
C25 . S14 . C24 . 93.03(7) yes
C25 . S14 . O450 . 111.37(7) yes
C24 . S14 . O450 . 111.40(7) yes
C26 . S15 . C27 . 101.44(7) yes
C26 . S15 . O44 . 104.43(7) yes
C27 . S15 . O44 . 104.43(7) yes
V1 . O1 . V2 . 104.6(3) yes
V1 . O1 . Bi1 . 114.9(3) yes
V2 . O1 . Bi1 . 118.0(3) yes
V3 . O2 . V4 . 103.0(3) yes
V3 . O2 . Bi1 . 112.3(3) yes
V4 . O2 . Bi1 . 120.4(3) yes
V5 . O3 . V6 . 102.8(3) yes
V5 . O3 . Bi1 . 116.7(3) yes
V6 . O3 . Bi1 . 119.4(3) yes
V1 . O4 . V6 . 141.6(4) yes
V4 . O5 . V5 . 140.8(4) yes
V2 . O6 . V3 . 142.4(4) yes
V5 . O7 . V6 . 98.4(3) yes
V5 . O7 . V11 . 104.0(3) yes
V6 . O7 . V11 . 136.8(3) yes
V1 . O8 . V2 . 100.8(3) yes
V1 . O8 . V7 . 102.0(3) yes
V2 . O8 . V7 . 136.2(3) yes
V2 . O9 . V8 . 130.8(3) yes
V4 . O10 . V10 . 133.4(3) yes
V3 . O11 . V4 . 99.2(3) yes
V3 . O11 . V9 . 102.7(3) yes
V4 . O11 . V9 . 137.7(3) yes
V3 . O12 . V8 . 138.1(3) yes
V3 . O12 . V9 . 102.4(3) yes
V8 . O12 . V9 . 99.4(3) yes
V5 . O13 . V10 . 136.2(3) yes
V5 . O13 . V11 . 103.5(3) yes
V10 . O13 . V11 . 97.9(3) yes
V1 . O14 . V7 . 102.4(3) yes
V1 . O14 . V12 . 137.3(3) yes
V7 . O14 . V12 . 98.8(3) yes
V6 . O15 . V12 . 130.8(3) yes
V7 . O17 . V8 . 140.9(4) yes
V9 . O18 . V10 . 141.6(4) yes
V7 . O19 . V12 . 104.2(3) yes
V7 . O19 . Bi2 . 117.4(3) yes
V12 . O19 . Bi2 . 116.3(3) yes
V11 . O20 . V12 . 140.6(4) yes
V10 . O21 . V11 . 103.7(3) yes
V10 . O21 . Bi2 . 119.2(3) yes
V11 . O21 . Bi2 . 111.6(3) yes
V8 . O30 . V9 . 103.1(3) yes
V8 . O30 . Bi2 . 120.7(3) yes
V9 . O30 . Bi2 . 119.4(3) yes
S1 . O34 . Bi1 . 121.6(4) yes
S2 . O35 . Bi1 . 138.3(5) yes
S200 . O35 . Bi1 . 129.6(4) yes
S3 . O36 . Bi1 . 124.7(4) yes
S4 . O37 . Bi2 . 119.8(3) yes
S5 . O38 . Bi2 . 122.4(4) yes
S6 . O39 . Bi2 . 139.7(4) yes
S15 . C27 . H271 . 109.4 no
S15 . C27 . H272 . 109.6 no
H271 . C27 . H272 . 109.3 no
S15 . C27 . H273 . 109.0 no
H271 . C27 . H273 . 109.6 no
H272 . C27 . H273 . 109.9 no
S25 . C27 . H274 . 109.6 no
S25 . C27 . H275 . 109.0 no
H274 . C27 . H275 . 109.8 no
S25 . C27 . H276 . 109.4 no
H274 . C27 . H276 . 109.6 no
H275 . C27 . H276 . 109.4 no
S101 . C22 . H221 . 109.2 no
S101 . C22 . H222 . 107.0 no
H221 . C22 . H222 . 110.8 no
S101 . C22 . H223 . 107.4 no
H221 . C22 . H223 . 110.9 no
H222 . C22 . H223 . 111.4 no
S100 . C22 . H224 . 120.1 no
S100 . C22 . H226 . 118.9 no
H224 . C22 . H226 . 120.9 no
O41 2_665 Cu1 . S7 2_665 103.66(17) yes
O41 2_665 Cu1 . S9 2_665 71.38(18) yes
S7 2_665 Cu1 . S9 2_665 101.98(6) yes
O41 2_665 Cu1 . O40 2_665 88.9(3) yes
S7 2_665 Cu1 . O40 2_665 26.63(19) yes
S9 2_665 Cu1 . O40 2_665 76.29(19) yes
O41 2_665 Cu1 . O42 2_665 93.1(2) yes
S7 2_665 Cu1 . O42 2_665 110.96(17) yes
S9 2_665 Cu1 . O42 2_665 25.80(16) yes
O40 2_665 Cu1 . O42 2_665 90.1(3) yes
O41 2_665 Cu1 . S7 . 76.34(17) yes
S7 2_665 Cu1 . S7 . 179.996 yes
S9 2_665 Cu1 . S7 . 78.02(6) yes
O40 2_665 Cu1 . S7 . 153.37(19) yes
O42 2_665 Cu1 . S7 . 69.04(17) yes
O41 2_665 Cu1 . S9 . 108.62(18) yes
S7 2_665 Cu1 . S9 . 78.02(6) yes
S9 2_665 Cu1 . S9 . 179.996 yes
O40 2_665 Cu1 . S9 . 103.71(19) yes
O42 2_665 Cu1 . S9 . 154.20(16) yes
O41 2_665 Cu1 . O40 . 91.1(3) yes
S7 2_665 Cu1 . O40 . 153.37(19) yes
S9 2_665 Cu1 . O40 . 103.71(19) yes
O40 2_665 Cu1 . O40 . 179.994 yes
O42 2_665 Cu1 . O40 . 89.9(3) yes
O41 2_665 Cu1 . O41 . 179.995 yes
S7 2_665 Cu1 . O41 . 76.34(17) yes
S9 2_665 Cu1 . O41 . 108.62(18) yes
O40 2_665 Cu1 . O41 . 91.1(3) yes
O42 2_665 Cu1 . O41 . 86.9(2) yes
O41 2_665 Cu1 . O42 . 86.9(2) yes
S7 2_665 Cu1 . O42 . 69.04(17) yes
S9 2_665 Cu1 . O42 . 154.20(16) yes
O40 2_665 Cu1 . O42 . 89.9(3) yes
O42 2_665 Cu1 . O42 . 179.994 yes
S7 . Cu1 . S9 . 101.98(6) yes
S7 . Cu1 . O40 . 26.63(19) yes
S9 . Cu1 . O40 . 76.29(19) yes
S7 . Cu1 . O41 . 103.66(17) yes
S9 . Cu1 . O41 . 71.38(18) yes
O40 . Cu1 . O41 . 88.9(3) yes
S7 . Cu1 . O42 . 110.96(17) yes
S9 . Cu1 . O42 . 25.80(16) yes
O40 . Cu1 . O42 . 90.1(3) yes
O41 . Cu1 . O42 . 93.1(2) yes
O8 . V1 . O14 . 77.2(2) yes
O8 . V1 . O1 . 77.4(3) yes
O14 . V1 . O1 . 142.4(3) yes
O8 . V1 . O4 . 150.5(3) yes
O14 . V1 . O4 . 94.1(3) yes
O1 . V1 . O4 . 94.6(3) yes
O8 . V1 . O22 . 103.7(3) yes
O14 . V1 . O22 . 104.6(3) yes
O1 . V1 . O22 . 108.0(3) yes
O4 . V1 . O22 . 105.8(3) yes
O8 . V1 . V2 . 38.77(17) yes
O14 . V1 . V2 . 110.99(18) yes
O1 . V1 . V2 . 38.61(18) yes
O4 . V1 . V2 . 126.8(2) yes
O22 . V1 . V2 . 111.5(3) yes
O8 . V1 . V6 . 133.94(17) yes
O14 . V1 . V6 . 76.76(18) yes
O1 . V1 . V6 . 102.41(18) yes
O4 . V1 . V6 . 19.84(19) yes
O22 . V1 . V6 . 119.3(3) yes
O8 . V1 . V7 . 38.13(16) yes
O14 . V1 . V7 . 39.60(17) yes
O1 . V1 . V7 . 108.39(19) yes
O4 . V1 . V7 . 124.5(2) yes
O22 . V1 . V7 . 113.2(3) yes
V2 . V1 . V6 . 124.63(6) yes
V2 . V1 . V7 . 72.12(5) yes
V6 . V1 . V7 . 104.69(5) yes
V1 . V2 . O1 . 36.81(18) yes
V1 . V2 . O8 . 40.47(17) yes
O1 . V2 . O8 . 77.3(2) yes
V1 . V2 . O6 . 116.1(2) yes
O1 . V2 . O6 . 87.6(3) yes
O8 . V2 . O6 . 141.2(3) yes
V1 . V2 . O9 . 125.5(2) yes
O1 . V2 . O9 . 154.0(3) yes
O8 . V2 . O9 . 89.1(3) yes
O6 . V2 . O9 . 89.6(3) yes
V1 . V2 . O23 . 111.3(3) yes
O1 . V2 . O23 . 102.2(3) yes
O8 . V2 . O23 . 109.5(3) yes
O6 . V2 . O23 . 108.6(3) yes
O9 . V2 . O23 . 103.1(3) yes
V1 . V2 . V8 . 108.19(5) yes
O1 . V2 . V8 . 129.49(18) yes
O8 . V2 . V8 . 80.82(17) yes
O6 . V2 . V8 . 81.88(19) yes
O9 . V2 . V8 . 24.86(18) yes
V1 . V2 . Bi1 . 63.26(4) yes
O1 . V2 . Bi1 . 34.19(17) yes
O8 . V2 . Bi1 . 100.13(17) yes
O6 . V2 . Bi1 . 54.5(2) yes
O9 . V2 . Bi1 . 131.56(19) yes
O23 . V2 . V8 . 128.0(3) yes
O23 . V2 . Bi1 . 117.6(2) yes
V8 . V2 . Bi1 . 109.74(4) yes
O11 . V3 . O12 . 77.2(2) yes
O11 . V3 . O2 . 78.8(3) yes
O12 . V3 . O2 . 143.1(3) yes
O11 . V3 . O6 . 149.4(3) yes
O12 . V3 . O6 . 93.3(3) yes
O2 . V3 . O6 . 93.2(3) yes
O11 . V3 . O24 . 104.2(3) yes
O12 . V3 . O24 . 105.5(3) yes
O2 . V3 . O24 . 107.3(3) yes
O6 . V3 . O24 . 106.5(3) yes
O11 . V3 . V4 . 39.53(18) yes
O12 . V3 . V4 . 112.16(18) yes
O2 . V3 . V4 . 39.26(19) yes
O6 . V3 . V4 . 126.3(2) yes
O24 . V3 . V4 . 110.5(3) yes
O11 . V3 . V9 . 38.10(17) yes
O12 . V3 . V9 . 39.69(17) yes
O2 . V3 . V9 . 109.5(2) yes
O6 . V3 . V9 . 123.4(2) yes
O24 . V3 . V9 . 114.2(3) yes
O11 . V3 . Bi1 . 104.80(18) yes
O12 . V3 . Bi1 . 123.95(18) yes
O2 . V3 . Bi1 . 39.2(2) yes
O6 . V3 . Bi1 . 56.5(2) yes
O24 . V3 . Bi1 . 126.8(3) yes
V4 . V3 . V9 . 73.10(5) yes
V4 . V3 . Bi1 . 70.28(4) yes
V9 . V3 . Bi1 . 116.27(5) yes
V3 . V4 . O2 . 37.74(19) yes
V3 . V4 . O11 . 41.23(18) yes
O2 . V4 . O11 . 79.0(3) yes
V3 . V4 . O5 . 117.8(2) yes
O2 . V4 . O5 . 88.3(3) yes
O11 . V4 . O5 . 141.1(3) yes
V3 . V4 . O10 . 125.4(2) yes
O2 . V4 . O10 . 153.9(3) yes
O11 . V4 . O10 . 87.7(3) yes
O5 . V4 . O10 . 88.2(3) yes
V3 . V4 . O25 . 110.4(3) yes
O2 . V4 . O25 . 102.1(3) yes
O11 . V4 . O25 . 109.5(3) yes
O5 . V4 . O25 . 109.0(3) yes
O10 . V4 . O25 . 103.5(3) yes
V3 . V4 . V10 . 109.29(6) yes
O2 . V4 . V10 . 130.78(19) yes
O11 . V4 . V10 . 79.91(18) yes
O5 . V4 . V10 . 81.2(2) yes
O10 . V4 . V10 . 23.29(18) yes
O25 . V4 . V10 . 126.8(3) yes
O7 . V5 . O13 . 75.3(2) yes
O7 . V5 . O3 . 79.3(3) yes
O13 . V5 . O3 . 142.3(3) yes
O7 . V5 . O5 . 150.9(3) yes
O13 . V5 . O5 . 94.5(3) yes
O3 . V5 . O5 . 94.4(3) yes
O7 . V5 . O26 . 103.6(3) yes
O13 . V5 . O26 . 105.8(3) yes
O3 . V5 . O26 . 106.9(3) yes
O5 . V5 . O26 . 105.4(3) yes
O7 . V5 . V6 . 39.62(18) yes
O13 . V5 . V6 . 110.83(18) yes
O3 . V5 . V6 . 39.7(2) yes
O5 . V5 . V6 . 128.7(2) yes
O26 . V5 . V6 . 109.0(3) yes
O7 . V5 . Bi1 . 103.77(18) yes
O13 . V5 . Bi1 . 126.26(18) yes
O3 . V5 . Bi1 . 36.6(2) yes
O5 . V5 . Bi1 . 60.2(2) yes
O26 . V5 . Bi1 . 125.6(3) yes
V6 . V5 . Bi1 . 68.98(4) yes
V5 . V6 . O3 . 37.44(19) yes
V5 . V6 . O7 . 42.01(19) yes
O3 . V6 . O7 . 79.4(3) yes
V5 . V6 . O4 . 117.3(2) yes
O3 . V6 . O4 . 86.6(3) yes
O7 . V6 . O4 . 142.4(3) yes
V5 . V6 . O15 . 127.7(2) yes
O3 . V6 . O15 . 154.3(3) yes
O7 . V6 . O15 . 89.3(3) yes
O4 . V6 . O15 . 88.6(3) yes
V5 . V6 . V1 . 115.02(6) yes
O3 . V6 . V1 . 92.9(2) yes
O7 . V6 . V1 . 127.32(19) yes
O4 . V6 . V1 . 18.59(18) yes
O15 . V6 . V1 . 75.6(2) yes
V5 . V6 . O27 . 108.8(3) yes
O3 . V6 . O27 . 101.5(3) yes
O7 . V6 . O27 . 109.0(3) yes
O4 . V6 . O27 . 107.9(3) yes
O15 . V6 . O27 . 104.0(3) yes
V1 . V6 . O27 . 123.5(3) yes
V1 . V7 . O14 . 37.98(17) yes
V1 . V7 . O8 . 39.84(17) yes
O14 . V7 . O8 . 77.3(2) yes
V1 . V7 . O19 . 109.12(19) yes
O14 . V7 . O19 . 78.7(2) yes
O8 . V7 . O19 . 142.6(3) yes
V1 . V7 . O17 . 124.3(2) yes
O14 . V7 . O17 . 149.7(3) yes
O8 . V7 . O17 . 94.0(3) yes
O19 . V7 . O17 . 92.4(3) yes
V1 . V7 . O16 . 114.3(2) yes
O14 . V7 . O16 . 103.8(3) yes
O8 . V7 . O16 . 106.2(3) yes
O19 . V7 . O16 . 107.1(3) yes
O17 . V7 . O16 . 106.5(3) yes
V1 . V7 . V12 . 73.13(5) yes
O14 . V7 . V12 . 39.94(16) yes
O8 . V7 . V12 . 112.19(18) yes
O19 . V7 . V12 . 38.76(19) yes
O17 . V7 . V12 . 125.3(2) yes
V1 . V7 . Bi2 . 115.64(5) yes
O14 . V7 . Bi2 . 102.49(16) yes
O8 . V7 . Bi2 . 125.43(17) yes
O19 . V7 . Bi2 . 35.94(18) yes
O17 . V7 . Bi2 . 58.93(19) yes
O16 . V7 . V12 . 110.4(2) yes
O16 . V7 . Bi2 . 125.9(2) yes
V12 . V7 . Bi2 . 66.82(4) yes
O30 . V8 . O12 . 78.8(2) yes
O30 . V8 . O17 . 89.7(3) yes
O12 . V8 . O17 . 144.1(3) yes
O30 . V8 . O9 . 153.1(3) yes
O12 . V8 . O9 . 87.6(3) yes
O17 . V8 . O9 . 87.8(3) yes
O30 . V8 . V2 . 129.02(18) yes
O12 . V8 . V2 . 79.92(18) yes
O17 . V8 . V2 . 81.41(19) yes
O9 . V8 . V2 . 24.33(19) yes
O30 . V8 . O31 . 102.5(3) yes
O12 . V8 . O31 . 108.2(3) yes
O17 . V8 . O31 . 107.5(3) yes
O9 . V8 . O31 . 103.8(3) yes
V2 . V8 . O31 . 128.1(2) yes
O30 . V8 . V9 . 37.64(17) yes
O12 . V8 . V9 . 41.24(17) yes
O17 . V8 . V9 . 121.1(2) yes
O9 . V8 . V9 . 125.7(2) yes
V2 . V8 . V9 . 109.47(6) yes
O31 . V8 . V9 . 108.3(2) yes
V8 . V9 . O12 . 39.38(17) yes
V8 . V9 . V3 . 72.88(5) yes
O12 . V9 . V3 . 37.91(17) yes
V8 . V9 . O11 . 111.47(18) yes
O12 . V9 . O11 . 76.5(2) yes
V3 . V9 . O11 . 39.19(17) yes
V8 . V9 . O30 . 39.24(18) yes
O12 . V9 . O30 . 78.6(2) yes
V3 . V9 . O30 . 108.38(18) yes
O11 . V9 . O30 . 141.0(3) yes
V8 . V9 . O18 . 128.4(2) yes
O12 . V9 . O18 . 150.9(3) yes
V3 . V9 . O18 . 124.0(2) yes
O11 . V9 . O18 . 93.5(3) yes
O30 . V9 . O18 . 94.0(3) yes
V8 . V9 . O29 . 108.0(2) yes
O12 . V9 . O29 . 102.6(3) yes
V3 . V9 . O29 . 113.9(2) yes
O11 . V9 . O29 . 107.0(3) yes
O30 . V9 . O29 . 107.4(3) yes
V8 . V9 . V10 . 125.64(6) yes
O12 . V9 . V10 . 133.69(18) yes
V3 . V9 . V10 . 104.32(6) yes
O11 . V9 . V10 . 76.64(18) yes
O30 . V9 . V10 . 100.48(18) yes
O18 . V9 . O29 . 106.5(3) yes
O18 . V9 . V10 . 19.7(2) yes
O29 . V9 . V10 . 121.1(2) yes
O21 . V10 . O13 . 79.1(3) yes
O21 . V10 . O18 . 88.1(3) yes
O13 . V10 . O18 . 141.7(3) yes
O21 . V10 . O10 . 154.7(3) yes
O13 . V10 . O10 . 88.6(3) yes
O18 . V10 . O10 . 88.1(3) yes
O21 . V10 . V4 . 131.60(19) yes
O13 . V10 . V4 . 80.92(19) yes
O18 . V10 . V4 . 81.1(2) yes
O10 . V10 . V4 . 23.33(19) yes
O21 . V10 . V9 . 94.16(19) yes
O13 . V10 . V9 . 126.14(18) yes
O18 . V10 . V9 . 18.63(19) yes
O10 . V10 . V9 . 75.31(19) yes
V4 . V10 . V9 . 64.17(4) yes
O21 . V10 . O32 . 102.1(3) yes
O13 . V10 . O32 . 108.5(3) yes
O18 . V10 . O32 . 109.5(3) yes
O10 . V10 . O32 . 102.7(3) yes
V4 . V10 . O32 . 126.0(2) yes
O21 . V10 . V11 . 36.98(18) yes
O13 . V10 . V11 . 42.18(18) yes
O18 . V10 . V11 . 116.44(19) yes
O10 . V10 . V11 . 126.5(2) yes
V4 . V10 . V11 . 110.05(6) yes
V9 . V10 . O32 . 125.0(2) yes
V9 . V10 . V11 . 113.19(5) yes
O32 . V10 . V11 . 110.9(2) yes
V10 . V11 . O13 . 39.91(17) yes
V10 . V11 . O7 . 110.77(19) yes
O13 . V11 . O7 . 75.4(2) yes
V10 . V11 . O21 . 39.33(19) yes
O13 . V11 . O21 . 79.2(3) yes
O7 . V11 . O21 . 143.8(3) yes
V10 . V11 . O20 . 126.6(2) yes
O13 . V11 . O20 . 150.4(3) yes
O7 . V11 . O20 . 95.4(3) yes
O21 . V11 . O20 . 94.1(3) yes
V10 . V11 . O33 . 111.0(2) yes
O13 . V11 . O33 . 104.2(3) yes
O7 . V11 . O33 . 105.0(3) yes
O21 . V11 . O33 . 106.0(3) yes
O20 . V11 . O33 . 105.4(3) yes
V10 . V11 . Bi2 . 71.04(4) yes
O13 . V11 . Bi2 . 106.30(18) yes
O7 . V11 . Bi2 . 125.58(18) yes
O21 . V11 . Bi2 . 40.59(19) yes
O20 . V11 . Bi2 . 56.1(2) yes
O33 . V11 . Bi2 . 125.7(3) yes
V7 . V12 . O14 . 41.24(17) yes
V7 . V12 . O19 . 37.04(18) yes
O14 . V12 . O19 . 78.3(2) yes
V7 . V12 . O20 . 118.6(2) yes
O14 . V12 . O20 . 142.3(3) yes
O19 . V12 . O20 . 89.5(3) yes
V7 . V12 . O15 . 124.9(2) yes
O14 . V12 . O15 . 86.8(3) yes
O19 . V12 . O15 . 154.5(3) yes
O20 . V12 . O15 . 89.9(3) yes
V7 . V12 . O28 . 109.6(2) yes
O14 . V12 . O28 . 108.0(3) yes
O19 . V12 . O28 . 102.1(3) yes
O20 . V12 . O28 . 109.4(3) yes
O15 . V12 . O28 . 102.1(3) yes
O35 . Bi1 . O3 . 81.9(2) yes
O35 . Bi1 . O2 . 89.2(2) yes
O3 . Bi1 . O2 . 107.1(2) yes
O35 . Bi1 . O1 . 149.0(2) yes
O3 . Bi1 . O1 . 110.3(2) yes
O2 . Bi1 . O1 . 112.6(2) yes
O35 . Bi1 . O34 . 74.1(2) yes
O3 . Bi1 . O34 . 85.4(2) yes
O2 . Bi1 . O34 . 157.7(2) yes
O1 . Bi1 . O34 . 78.6(2) yes
O35 . Bi1 . O36 . 77.4(3) yes
O3 . Bi1 . O36 . 157.1(2) yes
O2 . Bi1 . O36 . 82.4(2) yes
O1 . Bi1 . O36 . 83.7(2) yes
O34 . Bi1 . O36 . 79.7(3) yes
O35 . Bi1 . V3 . 115.39(17) yes
O3 . Bi1 . V3 . 119.56(15) yes
O2 . Bi1 . V3 . 28.54(14) yes
O1 . Bi1 . V3 . 84.11(15) yes
O34 . Bi1 . V3 . 153.56(18) yes
O35 . Bi1 . V5 . 81.59(16) yes
O3 . Bi1 . V5 . 26.66(15) yes
O2 . Bi1 . V5 . 80.40(14) yes
O1 . Bi1 . V5 . 122.23(15) yes
O34 . Bi1 . V5 . 110.70(18) yes
O35 . Bi1 . V2 . 154.99(17) yes
O3 . Bi1 . V2 . 123.04(14) yes
O2 . Bi1 . V2 . 84.84(14) yes
O1 . Bi1 . V2 . 27.85(15) yes
O34 . Bi1 . V2 . 104.11(17) yes
O36 . Bi1 . V3 . 78.72(18) yes
O36 . Bi1 . V5 . 152.96(18) yes
V3 . Bi1 . V5 . 95.40(3) yes
O36 . Bi1 . V2 . 77.75(19) yes
V3 . Bi1 . V2 . 56.33(3) yes
V5 . Bi1 . V2 . 121.03(3) yes
O19 . Bi2 . O39 . 82.3(2) yes
O19 . Bi2 . O38 . 156.2(2) yes
O39 . Bi2 . O38 . 76.2(2) yes
O19 . Bi2 . O30 . 108.4(2) yes
O39 . Bi2 . O30 . 150.2(2) yes
O38 . Bi2 . O30 . 86.3(2) yes
O19 . Bi2 . O37 . 85.2(2) yes
O39 . Bi2 . O37 . 75.6(2) yes
O38 . Bi2 . O37 . 79.8(2) yes
O30 . Bi2 . O37 . 77.7(2) yes
O19 . Bi2 . O21 . 111.10(19) yes
O39 . Bi2 . O21 . 94.3(2) yes
O38 . Bi2 . O21 . 80.9(2) yes
O30 . Bi2 . O21 . 106.77(19) yes
O37 . Bi2 . O21 . 159.8(2) yes
O19 . Bi2 . V11 . 83.29(14) yes
O39 . Bi2 . V11 . 90.21(16) yes
O38 . Bi2 . V11 . 106.63(16) yes
O30 . Bi2 . V11 . 118.17(15) yes
O37 . Bi2 . V11 . 162.75(15) yes
O19 . Bi2 . V7 . 26.62(15) yes
O39 . Bi2 . V7 . 105.18(15) yes
O38 . Bi2 . V7 . 156.70(16) yes
O30 . Bi2 . V7 . 81.75(14) yes
O37 . Bi2 . V7 . 78.19(15) yes
O21 . Bi2 . V11 . 27.82(13) yes
O21 . Bi2 . V7 . 121.70(13) yes
V11 . Bi2 . V7 . 96.65(3) yes
C25 . S24 . C24 . 93.04(7) yes
C25 . S24 . O451 . 111.40(7) yes
C24 . S24 . O451 . 111.40(7) yes
S2 . C4 . H41 . 109.2 no
S2 . C4 . H42 . 109.5 no
H41 . C4 . H42 . 109.5 no
S2 . C4 . H43 . 109.6 no
H41 . C4 . H43 . 109.6 no
H42 . C4 . H43 . 109.4 no
S200 . C200 . H2001 . 108.8 no
S200 . C200 . H2002 . 108.8 no
H2001 . C200 . H2002 . 110.2 no
S200 . C200 . H2003 . 109.8 no
H2001 . C200 . H2003 . 109.6 no
H2002 . C200 . H2003 . 109.6 no
S200 . C201 . H2011 . 109.3 no
S200 . C201 . H2012 . 109.4 no
H2011 . C201 . H2012 . 109.5 no
S200 . C201 . H2013 . 109.2 no
H2011 . C201 . H2013 . 109.8 no
H2012 . C201 . H2013 . 109.7 no
C27 . S25 . C26 . 101.43(7) yes
C27 . S25 . O44 . 104.43(7) yes
C26 . S25 . O44 . 104.43(7) yes
C22 . S100 . O47 . 108.05(7) yes
C22 . S100 . C23 . 94.82(7) yes
O47 . S100 . C23 . 108.07(7) yes
C22 . S101 . O47 . 108.07(7) yes
C22 . S101 . C23 . 94.85(7) yes
O47 . S101 . C23 . 108.04(7) yes
S101 . C23 . H231 . 109.9 no
S101 . C23 . H232 . 105.8 no
H231 . C23 . H232 . 113.6 no
S101 . C23 . H233 . 105.4 no
H231 . C23 . H233 . 114.1 no
H232 . C23 . H233 . 107.5 no
S100 . C23 . H234 . 110.0 no
S100 . C23 . H235 . 105.1 no
H234 . C23 . H235 . 114.3 no
S100 . C23 . H236 . 105.7 no
H234 . C23 . H236 . 113.4 no
H235 . C23 . H236 . 107.7 no
Cu1 . S7 . O40 . 35.3(2) yes
Cu1 . S7 . C13 . 113.6(3) yes
O40 . S7 . C13 . 104.5(4) yes
Cu1 . S7 . C14 . 130.6(3) yes
O40 . S7 . C14 . 103.1(4) yes
C13 . S7 . C14 . 99.6(5) yes
Cu1 . S9 . O42 . 33.6(2) yes
Cu1 . S9 . C15 . 130.3(2) yes
O42 . S9 . C15 . 103.55(7) yes
Cu1 . S9 . C17 . 112.4(2) yes
O42 . S9 . C17 . 103.63(7) yes
C15 . S9 . C17 . 98.74(7) yes
O41 . S8 . C18 . 106.6(6) yes
O41 . S8 . C28 . 107.6(6) yes
C18 . S8 . C28 . 95.7(9) yes
S7 . O40 . Cu1 . 118.1(4) yes
Cu1 . O41 . S8 . 117.2(4) yes
S9 . O42 . Cu1 . 120.6(4) yes
S7 . C13 . H131 . 108.5 no
S7 . C13 . H132 . 109.7 no
H131 . C13 . H132 . 109.7 no
S7 . C13 . H133 . 108.8 no
H131 . C13 . H133 . 110.1 no
H132 . C13 . H133 . 110.1 no
S7 . C14 . H141 . 109.5 no
S7 . C14 . H142 . 109.7 no
H141 . C14 . H142 . 109.7 no
S7 . C14 . H143 . 109.1 no
H141 . C14 . H143 . 109.6 no
H142 . C14 . H143 . 109.2 no
S9 . C15 . H151 . 113.9 no
S9 . C15 . H152 . 109.4 no
H151 . C15 . H152 . 109.5 no
S9 . C15 . H153 . 105.0 no
H151 . C15 . H153 . 109.5 no
H152 . C15 . H153 . 109.5 no
S8 . C18 . H181 . 109.7 no
S8 . C18 . H182 . 109.2 no
H181 . C18 . H182 . 109.4 no
S8 . C18 . H183 . 109.3 no
H181 . C18 . H183 . 109.4 no
H182 . C18 . H183 . 109.7 no
S9 . C17 . H171 . 111.4 no
S9 . C17 . H172 . 109.6 no
H171 . C17 . H172 . 109.5 no
S9 . C17 . H173 . 107.3 no
H171 . C17 . H173 . 109.5 no
H172 . C17 . H173 . 109.5 no
S8 . C28 . H281 . 108.7 no
S8 . C28 . H282 . 109.7 no
H281 . C28 . H282 . 109.8 no
S8 . C28 . H283 . 109.4 no
H281 . C28 . H283 . 108.9 no
H282 . C28 . H283 . 110.2 no
O45 . S45 . C167 . 106.19(7) yes
O45 . S45 . C168 . 106.21(7) yes
C167 . S45 . C168 . 97.06(7) yes
S45 . C167 . H1671 . 108.1 no
S45 . C167 . H1672 . 111.6 no
H1671 . C167 . H1672 . 109.5 no
S45 . C167 . H1673 . 108.7 no
H1671 . C167 . H1673 . 109.5 no
H1672 . C167 . H1673 . 109.5 no
S45 . C168 . H1681 . 108.8 no
S45 . C168 . H1682 . 110.7 no
H1681 . C168 . H1682 . 109.5 no
S45 . C168 . H1683 . 108.9 no
H1681 . C168 . H1683 . 109.5 no
H1682 . C168 . H1683 . 109.5 no
O480 . S110 . C210 . 105.83(7) yes
O480 . S110 . C220 . 105.82(7) yes
C210 . S110 . C220 . 95.00(7) yes
O481 . S111 . C211 . 105.83(7) yes
O481 . S111 . C221 . 105.82(7) yes
C211 . S111 . C221 . 95.00(7) yes
S110 . C210 . H2101 . 107.9 no
S110 . C210 . H2102 . 111.3 no
H2101 . C210 . H2102 . 109.5 no
S110 . C210 . H2103 . 109.1 no
H2101 . C210 . H2103 . 109.5 no
H2102 . C210 . H2103 . 109.5 no
S111 . C211 . H2111 . 108.4 no
S111 . C211 . H2112 . 109.6 no
H2111 . C211 . H2112 . 109.5 no
S111 . C211 . H2113 . 110.4 no
H2111 . C211 . H2113 . 109.5 no
H2112 . C211 . H2113 . 109.5 no
S111 . C221 . H2211 . 110.2 no
S111 . C221 . H2212 . 108.0 no
H2211 . C221 . H2212 . 109.5 no
S111 . C221 . H2213 . 110.2 no
H2211 . C221 . H2213 . 109.5 no
H2212 . C221 . H2213 . 109.5 no
S110 . C220 . H2201 . 110.5 no
S110 . C220 . H2202 . 104.7 no
H2201 . C220 . H2202 . 109.5 no
S110 . C220 . H2203 . 113.1 no
H2201 . C220 . H2203 . 109.5 no
H2202 . C220 . H2203 . 109.5 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C5 . H51 . O22 2_556 130.3(3) 0.959 2.512 3.22(3) yes
C5 . H53 . O43 1_445 142.9(3) 0.957 2.481 3.30(3) yes
C6 . H61 . O22 2_556 124.0(3) 0.960 2.569 3.21(3) yes
C6 . H62 . O23 . 159.3(3) 0.962 2.564 3.48(3) yes
C2 . H21 . O480 1_455 130.1(10) 0.958 2.570 3.27(3) yes
C2 . H21 . O481 1_455 136.0(7) 0.958 2.458 3.22(3) yes
C1 . H11 . O480 1_455 132.8(12) 0.961 2.451 3.18(3) yes
C200 . H2001 . O5 2_555 150.1(4) 0.964 2.381 3.25(3) yes
C201 . H2011 . O26 2_555 144.5(3) 0.961 2.518 3.35(3) yes
C4 . H2013 . O43 1_445 134.6(19) 1.148 2.453 3.36(3) yes
C201 . H2013 . O43 1_445 143.3(4) 0.961 2.453 3.27(3) yes
C8 . H81 . O450 2_666 129.3(3) 0.955 2.587 3.28(3) yes
C8 . H81 . O451 2_666 133.6(12) 0.955 2.496 3.23(3) yes
C8 . H83 . O17 . 135.1(2) 0.958 2.586 3.33(3) yes
C7 . H71 . O450 2_666 127.2(3) 0.960 2.599 3.27(3) yes
C11 . H111 . O27 2_666 130.5(4) 0.958 2.396 3.10(3) yes
C10 . H102 . O32 2_655 162.5(3) 0.961 2.577 3.51(3) yes
C10 . H103 . O32 . 152.4(3) 0.960 2.475 3.36(3) yes
C19 . H191 . O30 1_565 165.7(2) 0.958 2.419 3.36(3) yes
C25 . H251 . O7 . 156.7(3) 0.962 2.461 3.37(3) yes
C24 . H241 . O33 . 136.9(4) 0.964 2.533 3.30(3) yes
C26 . H261 . O6 1_565 140.4(4) 0.961 2.585 3.38(3) yes
C26 . H261 . O24 1_565 140.4(3) 0.961 2.525 3.32(3) yes
C26 . H263 . O450 . 166.9(4) 0.959 2.431 3.37(3) yes
C26 . H263 . O451 . 172.4(14) 0.959 2.399 3.35(3) yes
C25 . H255 . O33 . 166.0(8) 1.029 2.589 3.60(3) yes
C4 . H43 . O43 1_445 137.9(7) 0.960 2.586 3.36(3) yes
C201 . H43 . O43 1_445 128.2(17) 0.969 2.586 3.27(3) yes
C13 . H131 . O33 2_665 125.3(3) 0.960 2.559 3.21(3) yes
C14 . H141 . O13 2_665 175.5(3) 0.961 2.518 3.48(3) yes
C18 . H182 . O451 . 169.0(6) 0.963 2.496 3.45(3) yes
C18 . H183 . O45 2_665 169.2(5) 0.961 2.442 3.39(3) yes
C28 . H281 . O31 1_565 131.1(4) 0.959 2.565 3.28(3) yes
C167 . H1672 . O36 1_665 126.0(3) 0.950 2.581 3.23(3) yes
C168 . H1681 . O25 1_665 160.0(4) 0.950 2.485 3.39(3) yes
C24 . H246 . O33 . 155.1(8) 1.017 2.352 3.30(3) yes
C17 . H172 . O22 2_666 129.2(2) 0.950 2.600 3.28(3) yes
C15 . H152 . O14 2_666 167.6(2) 0.950 2.374 3.31(3) yes
C3 . H31 . O26 . 137.2(5) 0.950 2.583 3.34(3) yes
C3 . H33 . O25 2_555 169.9(6) 0.950 2.409 3.35(3) yes
C210 . H2101 . O480 2_766 160.3(13) 0.950 2.511 3.42(3) yes
C210 . H2102 . O27 1_655 175.4(9) 0.950 2.376 3.32(3) yes
C211 . H2102 . O27 1_655 161(5) 1.130 2.376 3.46(3) yes


