# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_HS11091m_0m
_database_code_depnum_ccdc_archive 'CCDC 1978109'
loop_
_audit_author_name
_audit_author_address
'Ryoji Mitsuhashi'
;Kanazawa University
Japan
;
_audit_update_record             
;
2020-01-16 deposited with the CCDC.	2020-03-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C10 H30 O6 S5 V, 2(C24 H20 B)'
_chemical_formula_sum            'C58 H70 B2 O6 S5 V'
_chemical_formula_weight         1096.00

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.7605(7)
_cell_length_b                   12.7062(8)
_cell_length_c                   37.334(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.0600(10)
_cell_angle_gamma                90
_cell_volume                     5578.0(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    3786
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      24.02

_exptl_crystal_description       platelet
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_F_000             2316
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.240
_exptl_absorpt_coefficient_mu    0.414
_shelx_estimated_absorpt_T_min   0.858
_shelx_estimated_absorpt_T_max   0.907
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.858
_exptl_absorpt_correction_T_max  0.907
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36379
_diffrn_reflns_av_unetI/netI     0.0702
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         2.182
_diffrn_reflns_theta_max         28.553
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             13561
_reflns_number_gt                9770
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    
;Yadokari-XG 2009 (Wakita,Nemoto et al., 2009)
;
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0501P)²+3.0307P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13561
_refine_ls_number_parameters     668
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0833
_refine_ls_R_factor_gt           0.0544
_refine_ls_wR_factor_ref         0.1289
_refine_ls_wR_factor_gt          0.1136
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

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_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
V1 V 0.14468(4) 0.30005(3) 0.36571(2) 0.01492(10) Uani 1 1 d . . . . .
O1 O 0.05844(15) 0.32121(14) 0.33294(5) 0.0206(4) Uani 1 1 d . . . . .
O2 O 0.26991(14) 0.25902(13) 0.40733(4) 0.0167(4) Uani 1 1 d . . . . .
S1 S 0.39531(6) 0.23414(6) 0.40238(2) 0.02417(16) Uani 1 1 d . . . . .
C1 C 0.4663(2) 0.3565(3) 0.40786(9) 0.0364(8) Uani 1 1 d . . . . .
H1 H 0.5482 0.3463 0.4050 0.055 Uiso 1 1 calc R U . . .
H1A H 0.4379 0.4063 0.3898 0.055 Uiso 1 1 calc R U . . .
H1B H 0.4519 0.3843 0.4318 0.055 Uiso 1 1 calc R U . . .
C2 C 0.4376(3) 0.1765(2) 0.44381(9) 0.0381(8) Uani 1 1 d . . . . .
H2 H 0.5184 0.1577 0.4431 0.057 Uiso 1 1 calc R U . . .
H2A H 0.4256 0.2270 0.4632 0.057 Uiso 1 1 calc R U . . .
H2B H 0.3923 0.1131 0.4480 0.057 Uiso 1 1 calc R U . . .
C3 C 0.1931(3) 0.5231(2) 0.29705(7) 0.0308(7) Uani 1 1 d . . . . .
H3 H 0.1670 0.5920 0.2884 0.046 Uiso 1 1 calc R U . . .
H3A H 0.2649 0.5050 0.2856 0.046 Uiso 1 1 calc R U . . .
H3B H 0.1357 0.4697 0.2911 0.046 Uiso 1 1 calc R U . . .
C4 C 0.3432(2) 0.6006(2) 0.34635(8) 0.0260(6) Uani 1 1 d . . . . .
H4 H 0.3280 0.6741 0.3400 0.039 Uiso 1 1 calc R U . . .
H4A H 0.3752 0.5971 0.3707 0.039 Uiso 1 1 calc R U . . .
H4B H 0.3974 0.5706 0.3296 0.039 Uiso 1 1 calc R U . . .
C5 C 0.3404(2) 0.0848(2) 0.29089(8) 0.0273(6) Uani 1 1 d . . . . .
H5 H 0.3431 0.0695 0.2652 0.041 Uiso 1 1 calc R U . . .
H5A H 0.4148 0.1107 0.2992 0.041 Uiso 1 1 calc R U . . .
H5B H 0.3213 0.0204 0.3039 0.041 Uiso 1 1 calc R U . . .
C6 C 0.1121(2) 0.1029(2) 0.29119(8) 0.0308(7) Uani 1 1 d . . . . .
H6 H 0.1013 0.0906 0.2654 0.046 Uiso 1 1 calc R U . . .
H6A H 0.1216 0.0353 0.3035 0.046 Uiso 1 1 calc R U . . .
H6B H 0.0454 0.1394 0.3005 0.046 Uiso 1 1 calc R U . . .
C7 C 0.0191(2) -0.0204(2) 0.39282(7) 0.0212(6) Uani 1 1 d . . . . .
H7 H 0.0489 -0.0884 0.4011 0.032 Uiso 1 1 calc R U . . .
H7A H -0.0517 -0.0047 0.4052 0.037(9) Uiso 1 1 calc R . . . .
H7B H 0.0041 -0.0234 0.3669 0.055 Uiso 1 1 calc R U . . .
C8 C 0.1042(2) 0.0863(2) 0.44940(7) 0.0254(6) Uani 1 1 d . . . . .
H8 H 0.1405 0.0249 0.4607 0.038 Uiso 1 1 calc R U . . .
H8A H 0.1403 0.1507 0.4585 0.038 Uiso 1 1 calc R U . . .
H8B H 0.0232 0.0871 0.4550 0.038 Uiso 1 1 calc R U . . .
B1 B 0.7026(2) 0.3144(2) 0.27609(7) 0.0143(6) Uani 1 1 d . . . . .
O3 O 0.25496(15) 0.41668(13) 0.35478(5) 0.0189(4) Uani 1 1 d . . . . .
S2 S 0.21434(5) 0.52795(5) 0.34411(2) 0.01774(14) Uani 1 1 d . . . . .
C11 C 0.7318(2) 0.0223(2) 0.34427(7) 0.0217(6) Uani 1 1 d . . . . .
H11 H 0.7381 -0.0382 0.3591 0.026 Uiso 1 1 calc R U . . .
C12 C 0.8234(2) 0.5769(2) 0.32266(7) 0.0209(6) Uani 1 1 d . . . . .
H12 H 0.8866 0.6226 0.3201 0.025 Uiso 1 1 calc R U . . .
C13 C 0.9990(2) 0.31030(19) 0.22620(7) 0.0192(5) Uani 1 1 d . . . . .
H13 H 1.0772 0.3075 0.2330 0.023 Uiso 1 1 calc R U . . .
B2 B 0.2598(2) 0.7478(2) 0.46717(7) 0.0146(6) Uani 1 1 d . . . . .
O4 O 0.24340(15) 0.19549(14) 0.33955(4) 0.0205(4) Uani 1 1 d . . . . .
S3 S 0.23572(6) 0.18185(5) 0.29867(2) 0.02199(15) Uani 1 1 d . . . . .
O5 O 0.06030(14) 0.17860(13) 0.38782(5) 0.0185(4) Uani 1 1 d . . . . .
S4 S 0.11993(5) 0.07923(5) 0.40229(2) 0.01684(14) Uani 1 1 d . . . . .
O6 O 0.07485(14) 0.39211(13) 0.40281(4) 0.0180(4) Uani 1 1 d . . . . .
C14 C 0.7158(2) 0.20656(19) 0.30069(6) 0.0151(5) Uani 1 1 d . . . . .
C15 C 0.8022(2) 0.1317(2) 0.29720(7) 0.0184(5) Uani 1 1 d . . . . .
H15 H 0.8577 0.1426 0.2794 0.022 Uiso 1 1 calc R U . . .
C16 C 0.8110(2) 0.0423(2) 0.31845(7) 0.0208(6) Uani 1 1 d . . . . .
H16 H 0.8721 -0.0054 0.3151 0.025 Uiso 1 1 calc R U . . .
C17 C 0.6425(2) 0.0925(2) 0.34816(7) 0.0223(6) Uani 1 1 d . . . . .
H17 H 0.5861 0.0794 0.3655 0.027 Uiso 1 1 calc R U . . .
C18 C 0.6353(2) 0.1816(2) 0.32689(7) 0.0191(5) Uani 1 1 d . . . . .
H18 H 0.5731 0.2282 0.3301 0.023 Uiso 1 1 calc R U . . .
C19 C 0.5763(2) 0.31409(19) 0.25709(6) 0.0152(5) Uani 1 1 d . . . . .
C20 C 0.5358(2) 0.2226(2) 0.23987(7) 0.0185(5) Uani 1 1 d . . . . .
H20 H 0.5788 0.1596 0.2423 0.022 Uiso 1 1 calc R U . . .
C21 C 0.4362(2) 0.2201(2) 0.21956(7) 0.0206(6) Uani 1 1 d . . . . .
H21 H 0.4123 0.1564 0.2084 0.025 Uiso 1 1 calc R U . . .
C22 C 0.3714(2) 0.3107(2) 0.21543(7) 0.0209(6) Uani 1 1 d . . . . .
H22 H 0.3036 0.3098 0.2012 0.025 Uiso 1 1 calc R U . . .
C23 C 0.4065(2) 0.4021(2) 0.23226(7) 0.0192(5) Uani 1 1 d . . . . .
H23 H 0.3626 0.4645 0.2298 0.023 Uiso 1 1 calc R U . . .
C24 C 0.5066(2) 0.4027(2) 0.25295(6) 0.0166(5) Uani 1 1 d . . . . .
H24 H 0.5284 0.4660 0.2647 0.020 Uiso 1 1 calc R U . . .
C25 C 0.7198(2) 0.41865(19) 0.30235(6) 0.0151(5) Uani 1 1 d . . . . .
C26 C 0.8109(2) 0.4895(2) 0.30034(7) 0.0180(5) Uani 1 1 d . . . . .
H26 H 0.8671 0.4773 0.2829 0.022 Uiso 1 1 calc R U . . .
C27 C 0.7437(2) 0.5968(2) 0.34845(7) 0.0193(5) Uani 1 1 d . . . . .
H27 H 0.7518 0.6558 0.3639 0.023 Uiso 1 1 calc R U . . .
C28 C 0.6519(2) 0.5295(2) 0.35144(7) 0.0177(5) Uani 1 1 d . . . . .
H28 H 0.5963 0.5424 0.3691 0.021 Uiso 1 1 calc R U . . .
C29 C 0.6405(2) 0.4432(2) 0.32886(7) 0.0183(5) Uani 1 1 d . . . . .
H29 H 0.5762 0.3987 0.3314 0.022 Uiso 1 1 calc R U . . .
C30 C 0.7986(2) 0.31576(18) 0.24423(6) 0.0150(5) Uani 1 1 d . . . . .
C31 C 0.9163(2) 0.31180(19) 0.25216(7) 0.0181(5) Uani 1 1 d . . . . .
H31 H 0.9401 0.3101 0.2766 0.022 Uiso 1 1 calc R U . . .
C32 C 0.9670(2) 0.3130(2) 0.19016(7) 0.0193(5) Uani 1 1 d . . . . .
H32 H 1.0227 0.3115 0.1721 0.023 Uiso 1 1 calc R U . . .
C33 C 0.8529(2) 0.31780(19) 0.18116(7) 0.0192(5) Uani 1 1 d . . . . .
H33 H 0.8299 0.3198 0.1566 0.023 Uiso 1 1 calc R U . . .
C34 C 0.7710(2) 0.31977(19) 0.20761(6) 0.0161(5) Uani 1 1 d . . . . .
H34 H 0.6931 0.3240 0.2005 0.019 Uiso 1 1 calc R U . . .
C35 C 0.3524(2) 0.76866(19) 0.43553(6) 0.0160(5) Uani 1 1 d . . . . .
C36 C 0.4582(2) 0.7185(2) 0.43582(7) 0.0186(5) Uani 1 1 d . . . . .
H36 H 0.4745 0.6682 0.4540 0.022 Uiso 1 1 calc R U . . .
C37 C 0.5410(2) 0.7396(2) 0.41039(7) 0.0243(6) Uani 1 1 d . . . . .
H37 H 0.6119 0.7038 0.4116 0.029 Uiso 1 1 calc R U . . .
C38 C 0.5204(2) 0.8121(2) 0.38346(7) 0.0255(6) Uani 1 1 d . . . . .
H38 H 0.5760 0.8260 0.3660 0.031 Uiso 1 1 calc R U . . .
C39 C 0.4171(2) 0.8641(2) 0.38250(7) 0.0249(6) Uani 1 1 d . . . . .
H39 H 0.4016 0.9145 0.3643 0.030 Uiso 1 1 calc R U . . .
C40 C 0.3357(2) 0.8431(2) 0.40810(7) 0.0191(5) Uani 1 1 d . . . . .
H40 H 0.2658 0.8806 0.4070 0.023 Uiso 1 1 calc R U . . .
C41 C 0.2794(2) 0.83651(19) 0.49877(6) 0.0148(5) Uani 1 1 d . . . . .
C42 C 0.3409(2) 0.92946(19) 0.49447(7) 0.0177(5) Uani 1 1 d . . . . .
H42 H 0.3759 0.9418 0.4721 0.021 Uiso 1 1 calc R U . . .
C43 C 0.3534(2) 1.0048(2) 0.52114(7) 0.0205(6) Uani 1 1 d . . . . .
H43 H 0.3952 1.0672 0.5166 0.025 Uiso 1 1 calc R U . . .
C44 C 0.3052(2) 0.9893(2) 0.55431(7) 0.0212(6) Uani 1 1 d . . . . .
H44 H 0.3132 1.0406 0.5727 0.025 Uiso 1 1 calc R U . . .
C45 C 0.2451(2) 0.8974(2) 0.56009(7) 0.0195(5) Uani 1 1 d . . . . .
H45 H 0.2123 0.8847 0.5827 0.023 Uiso 1 1 calc R U . . .
C46 C 0.2327(2) 0.8238(2) 0.53290(6) 0.0179(5) Uani 1 1 d . . . . .
H46 H 0.1906 0.7616 0.5376 0.021 Uiso 1 1 calc R U . . .
C47 C 0.1284(2) 0.75555(19) 0.45101(6) 0.0153(5) Uani 1 1 d . . . . .
C48 C 0.0979(2) 0.71448(19) 0.41712(6) 0.0164(5) Uani 1 1 d . . . . .
H48 H 0.1564 0.6869 0.4026 0.020 Uiso 1 1 calc R U . . .
C49 C -0.0128(2) 0.7122(2) 0.40392(7) 0.0190(5) Uani 1 1 d . . . . .
H49 H -0.0288 0.6830 0.3810 0.023 Uiso 1 1 calc R U . . .
C50 C -0.1006(2) 0.7528(2) 0.42421(7) 0.0220(6) Uani 1 1 d . . . . .
H50 H -0.1768 0.7513 0.4154 0.026 Uiso 1 1 calc R U . . .
C51 C -0.0747(2) 0.7954(2) 0.45754(7) 0.0233(6) Uani 1 1 d . . . . .
H51 H -0.1334 0.8242 0.4717 0.028 Uiso 1 1 calc R U . . .
C52 C 0.0371(2) 0.7960(2) 0.47029(7) 0.0201(5) Uani 1 1 d . . . . .
H52 H 0.0524 0.8254 0.4933 0.024 Uiso 1 1 calc R U . . .
C53 C 0.2790(2) 0.62768(19) 0.48300(6) 0.0148(5) Uani 1 1 d . . . . .
C54 C 0.3446(2) 0.6052(2) 0.51375(7) 0.0192(5) Uani 1 1 d . . . . .
H54 H 0.3782 0.6622 0.5266 0.023 Uiso 1 1 calc R U . . .
C55 C 0.3629(2) 0.5035(2) 0.52652(7) 0.0216(6) Uani 1 1 d . . . . .
H55 H 0.4082 0.4925 0.5475 0.026 Uiso 1 1 calc R U . . .
C56 C 0.3152(2) 0.4186(2) 0.50874(7) 0.0214(6) Uani 1 1 d . . . . .
H56 H 0.3259 0.3491 0.5176 0.026 Uiso 1 1 calc R U . . .
C57 C 0.2516(2) 0.4366(2) 0.47781(7) 0.0215(6) Uani 1 1 d . . . . .
H57 H 0.2195 0.3790 0.4649 0.026 Uiso 1 1 calc R U . . .
C58 C 0.2347(2) 0.5390(2) 0.46549(7) 0.0187(5) Uani 1 1 d . . . . .
H58 H 0.1908 0.5490 0.4441 0.022 Uiso 1 1 calc R U . . .
S5A S -0.02939(6) 0.35735(6) 0.42459(2) 0.0171(2) Uani 0.854(2) 1 d D . P A 1
C9A C -0.1432(6) 0.3540(8) 0.3929(3) 0.035(3) Uani 0.854(2) 1 d D . P A 1
H9 H -0.2131 0.3324 0.4048 0.053 Uiso 0.854(2) 1 calc R U P A 1
H9A H -0.1539 0.4242 0.3824 0.053 Uiso 0.854(2) 1 calc R U P A 1
H9B H -0.1258 0.3036 0.3739 0.053 Uiso 0.854(2) 1 calc R U P A 1
C10A C -0.0639(7) 0.4730(7) 0.44916(13) 0.0294(18) Uani 0.854(2) 1 d D . P A 1
H10 H -0.1300 0.4590 0.4641 0.044 Uiso 0.854(2) 1 calc R U P A 1
H10A H 0.0010 0.4931 0.4645 0.044 Uiso 0.854(2) 1 calc R U P A 1
H10B H -0.0818 0.5303 0.4324 0.044 Uiso 0.854(2) 1 calc R U P A 1
S5B S -0.0371(4) 0.4470(4) 0.40133(13) 0.0237(13) Uani 0.146(2) 1 d D . P A 2
C10B C -0.059(6) 0.456(5) 0.4485(5) 0.042(17) Uiso 0.146(2) 1 d D . P A 2
C9B C -0.152(3) 0.357(3) 0.3934(12) 0.007(9) Uiso 0.146(2) 1 d D . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
V1 O1 1.5974(18) . ?
V1 O6 2.0009(17) . ?
V1 O3 2.0160(18) . ?
V1 O5 2.0195(18) . ?
V1 O4 2.0270(18) . ?
V1 O2 2.1841(17) . ?
O2 S1 1.5229(17) . ?
S1 C1 1.774(3) . ?
S1 C2 1.774(3) . ?
C1 H1 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C2 H2 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C3 S2 1.771(3) . ?
C3 H3 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C4 S2 1.775(3) . ?
C4 H4 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C5 S3 1.770(3) . ?
C5 H5 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C6 S3 1.784(3) . ?
C6 H6 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C7 S4 1.766(3) . ?
C7 H7 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C8 S4 1.774(3) . ?
C8 H8 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
B1 C19 1.635(4) . ?
B1 C30 1.655(4) . ?
B1 C14 1.656(4) . ?
B1 C25 1.658(4) . ?
O3 S2 1.5422(18) . ?
C11 C16 1.377(4) . ?
C11 C17 1.387(4) . ?
C11 H11 0.9500 . ?
C12 C27 1.379(4) . ?
C12 C26 1.395(3) . ?
C12 H12 0.9500 . ?
C13 C31 1.386(3) . ?
C13 C32 1.391(4) . ?
C13 H13 0.9500 . ?
B2 C35 1.643(3) . ?
B2 C41 1.645(4) . ?
B2 C53 1.651(4) . ?
B2 C47 1.652(4) . ?
O4 S3 1.5373(18) . ?
O5 S4 1.5374(18) . ?
O6 S5B 1.490(5) . ?
O6 S5A 1.5479(17) . ?
C14 C15 1.400(3) . ?
C14 C18 1.410(3) . ?
C15 C16 1.388(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.385(4) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.399(3) . ?
C19 C20 1.407(3) . ?
C20 C21 1.383(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.388(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.380(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.396(3) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.403(3) . ?
C25 C29 1.408(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.384(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.387(3) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C34 1.400(3) . ?
C30 C31 1.411(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.378(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.392(3) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.397(3) . ?
C35 C40 1.405(3) . ?
C36 C37 1.399(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.382(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.383(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.391(3) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C42 1.396(3) . ?
C41 C46 1.406(3) . ?
C42 C43 1.387(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.386(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.383(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.386(3) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C52 1.401(3) . ?
C47 C48 1.409(3) . ?
C48 C49 1.384(4) . ?
C48 H48 0.9500 . ?
C49 C50 1.391(4) . ?
C49 H49 0.9500 . ?
C50 C51 1.386(4) . ?
C50 H50 0.9500 . ?
C51 C52 1.390(4) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 C58 1.399(3) . ?
C53 C54 1.400(3) . ?
C54 C55 1.393(4) . ?
C54 H54 0.9500 . ?
C55 C56 1.379(4) . ?
C55 H55 0.9500 . ?
C56 C57 1.383(4) . ?
C56 H56 0.9500 . ?
C57 C58 1.393(4) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
S5A C9A 1.771(8) . ?
S5A C10A 1.783(7) . ?
C9A H9 0.9800 . ?
C9A H9A 0.9800 . ?
C9A H9B 0.9800 . ?
C10A H10 0.9800 . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
S5B C10B 1.788(16) . ?
S5B C9B 1.790(16) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 V1 O6 99.72(8) . . ?
O1 V1 O3 97.06(8) . . ?
O6 V1 O3 89.10(7) . . ?
O1 V1 O5 97.58(8) . . ?
O6 V1 O5 87.28(7) . . ?
O3 V1 O5 165.32(7) . . ?
O1 V1 O4 95.89(8) . . ?
O6 V1 O4 164.32(7) . . ?
O3 V1 O4 90.45(7) . . ?
O5 V1 O4 89.21(7) . . ?
O1 V1 O2 174.40(8) . . ?
O6 V1 O2 85.81(7) . . ?
O3 V1 O2 83.78(7) . . ?
O5 V1 O2 81.77(7) . . ?
O4 V1 O2 78.56(7) . . ?
S1 O2 V1 127.24(10) . . ?
O2 S1 C1 104.98(13) . . ?
O2 S1 C2 103.69(13) . . ?
C1 S1 C2 97.88(15) . . ?
S1 C1 H1 109.5 . . ?
S1 C1 H1A 109.5 . . ?
H1 C1 H1A 109.5 . . ?
S1 C1 H1B 109.5 . . ?
H1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
S1 C2 H2 109.5 . . ?
S1 C2 H2A 109.5 . . ?
H2 C2 H2A 109.5 . . ?
S1 C2 H2B 109.5 . . ?
H2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
S2 C3 H3 109.5 . . ?
S2 C3 H3A 109.5 . . ?
H3 C3 H3A 109.5 . . ?
S2 C3 H3B 109.5 . . ?
H3 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
S2 C4 H4 109.5 . . ?
S2 C4 H4A 109.5 . . ?
H4 C4 H4A 109.5 . . ?
S2 C4 H4B 109.5 . . ?
H4 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
S3 C5 H5 109.5 . . ?
S3 C5 H5A 109.5 . . ?
H5 C5 H5A 109.5 . . ?
S3 C5 H5B 109.5 . . ?
H5 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
S3 C6 H6 109.5 . . ?
S3 C6 H6A 109.5 . . ?
H6 C6 H6A 109.5 . . ?
S3 C6 H6B 109.5 . . ?
H6 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
S4 C7 H7 109.5 . . ?
S4 C7 H7A 109.5 . . ?
H7 C7 H7A 109.5 . . ?
S4 C7 H7B 109.5 . . ?
H7 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
S4 C8 H8 109.5 . . ?
S4 C8 H8A 109.5 . . ?
H8 C8 H8A 109.5 . . ?
S4 C8 H8B 109.5 . . ?
H8 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C19 B1 C30 108.34(19) . . ?
C19 B1 C14 108.3(2) . . ?
C30 B1 C14 110.4(2) . . ?
C19 B1 C25 111.0(2) . . ?
C30 B1 C25 109.9(2) . . ?
C14 B1 C25 108.92(19) . . ?
S2 O3 V1 121.92(10) . . ?
O3 S2 C3 105.16(12) . . ?
O3 S2 C4 101.79(12) . . ?
C3 S2 C4 99.75(14) . . ?
C16 C11 C17 118.5(2) . . ?
C16 C11 H11 120.7 . . ?
C17 C11 H11 120.7 . . ?
C27 C12 C26 119.9(2) . . ?
C27 C12 H12 120.1 . . ?
C26 C12 H12 120.1 . . ?
C31 C13 C32 119.7(2) . . ?
C31 C13 H13 120.1 . . ?
C32 C13 H13 120.1 . . ?
C35 B2 C41 108.6(2) . . ?
C35 B2 C53 108.6(2) . . ?
C41 B2 C53 111.1(2) . . ?
C35 B2 C47 110.9(2) . . ?
C41 B2 C47 109.8(2) . . ?
C53 B2 C47 107.9(2) . . ?
S3 O4 V1 121.91(10) . . ?
O4 S3 C5 102.30(12) . . ?
O4 S3 C6 104.56(12) . . ?
C5 S3 C6 98.61(14) . . ?
S4 O5 V1 123.15(10) . . ?
O5 S4 C7 102.60(11) . . ?
O5 S4 C8 104.56(12) . . ?
C7 S4 C8 98.79(13) . . ?
S5B O6 V1 128.4(2) . . ?
S5A O6 V1 122.42(10) . . ?
C15 C14 C18 114.2(2) . . ?
C15 C14 B1 124.9(2) . . ?
C18 C14 B1 120.9(2) . . ?
C16 C15 C14 123.3(2) . . ?
C16 C15 H15 118.3 . . ?
C14 C15 H15 118.3 . . ?
C11 C16 C15 120.5(2) . . ?
C11 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C18 C17 C11 120.3(2) . . ?
C18 C17 H17 119.9 . . ?
C11 C17 H17 119.9 . . ?
C17 C18 C14 123.1(2) . . ?
C17 C18 H18 118.4 . . ?
C14 C18 H18 118.4 . . ?
C24 C19 C20 114.9(2) . . ?
C24 C19 B1 124.9(2) . . ?
C20 C19 B1 119.8(2) . . ?
C21 C20 C19 123.0(2) . . ?
C21 C20 H20 118.5 . . ?
C19 C20 H20 118.5 . . ?
C20 C21 C22 120.0(2) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C23 C22 C21 119.2(2) . . ?
C23 C22 H22 120.4 . . ?
C21 C22 H22 120.4 . . ?
C22 C23 C24 119.9(2) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C23 C24 C19 122.9(2) . . ?
C23 C24 H24 118.5 . . ?
C19 C24 H24 118.5 . . ?
C26 C25 C29 114.4(2) . . ?
C26 C25 B1 124.4(2) . . ?
C29 C25 B1 121.2(2) . . ?
C12 C26 C25 123.4(2) . . ?
C12 C26 H26 118.3 . . ?
C25 C26 H26 118.3 . . ?
C12 C27 C28 119.0(2) . . ?
C12 C27 H27 120.5 . . ?
C28 C27 H27 120.5 . . ?
C27 C28 C29 120.4(2) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C28 C29 C25 123.0(2) . . ?
C28 C29 H29 118.5 . . ?
C25 C29 H29 118.5 . . ?
C34 C30 C31 114.5(2) . . ?
C34 C30 B1 123.6(2) . . ?
C31 C30 B1 121.9(2) . . ?
C13 C31 C30 123.5(2) . . ?
C13 C31 H31 118.3 . . ?
C30 C31 H31 118.3 . . ?
C33 C32 C13 118.8(2) . . ?
C33 C32 H32 120.6 . . ?
C13 C32 H32 120.6 . . ?
C32 C33 C34 120.7(2) . . ?
C32 C33 H33 119.6 . . ?
C34 C33 H33 119.6 . . ?
C33 C34 C30 122.7(2) . . ?
C33 C34 H34 118.6 . . ?
C30 C34 H34 118.6 . . ?
C36 C35 C40 115.2(2) . . ?
C36 C35 B2 121.5(2) . . ?
C40 C35 B2 123.1(2) . . ?
C35 C36 C37 122.6(2) . . ?
C35 C36 H36 118.7 . . ?
C37 C36 H36 118.7 . . ?
C38 C37 C36 120.4(3) . . ?
C38 C37 H37 119.8 . . ?
C36 C37 H37 119.8 . . ?
C37 C38 C39 118.7(2) . . ?
C37 C38 H38 120.7 . . ?
C39 C38 H38 120.7 . . ?
C38 C39 C40 120.4(3) . . ?
C38 C39 H39 119.8 . . ?
C40 C39 H39 119.8 . . ?
C39 C40 C35 122.7(2) . . ?
C39 C40 H40 118.6 . . ?
C35 C40 H40 118.6 . . ?
C42 C41 C46 114.4(2) . . ?
C42 C41 B2 124.3(2) . . ?
C46 C41 B2 121.3(2) . . ?
C43 C42 C41 123.4(2) . . ?
C43 C42 H42 118.3 . . ?
C41 C42 H42 118.3 . . ?
C44 C43 C42 120.2(2) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C45 C44 C43 118.5(2) . . ?
C45 C44 H44 120.7 . . ?
C43 C44 H44 120.7 . . ?
C44 C45 C46 120.2(2) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 H45 119.9 . . ?
C45 C46 C41 123.3(2) . . ?
C45 C46 H46 118.4 . . ?
C41 C46 H46 118.4 . . ?
C52 C47 C48 114.4(2) . . ?
C52 C47 B2 123.7(2) . . ?
C48 C47 B2 121.8(2) . . ?
C49 C48 C47 123.3(2) . . ?
C49 C48 H48 118.4 . . ?
C47 C48 H48 118.4 . . ?
C48 C49 C50 120.1(2) . . ?
C48 C49 H49 119.9 . . ?
C50 C49 H49 119.9 . . ?
C51 C50 C49 118.8(2) . . ?
C51 C50 H50 120.6 . . ?
C49 C50 H50 120.6 . . ?
C50 C51 C52 120.0(2) . . ?
C50 C51 H51 120.0 . . ?
C52 C51 H51 120.0 . . ?
C51 C52 C47 123.4(2) . . ?
C51 C52 H52 118.3 . . ?
C47 C52 H52 118.3 . . ?
C58 C53 C54 114.4(2) . . ?
C58 C53 B2 122.0(2) . . ?
C54 C53 B2 123.5(2) . . ?
C55 C54 C53 123.3(2) . . ?
C55 C54 H54 118.4 . . ?
C53 C54 H54 118.4 . . ?
C56 C55 C54 120.1(2) . . ?
C56 C55 H55 119.9 . . ?
C54 C55 H55 119.9 . . ?
C55 C56 C57 118.8(2) . . ?
C55 C56 H56 120.6 . . ?
C57 C56 H56 120.6 . . ?
C56 C57 C58 120.1(2) . . ?
C56 C57 H57 119.9 . . ?
C58 C57 H57 119.9 . . ?
C57 C58 C53 123.2(2) . . ?
C57 C58 H58 118.4 . . ?
C53 C58 H58 118.4 . . ?
O6 S5A C9A 104.6(3) . . ?
O6 S5A C10A 103.0(3) . . ?
C9A S5A C10A 100.8(5) . . ?
S5A C9A H9 109.5 . . ?
S5A C9A H9A 109.5 . . ?
H9 C9A H9A 109.5 . . ?
S5A C9A H9B 109.5 . . ?
H9 C9A H9B 109.5 . . ?
H9A C9A H9B 109.5 . . ?
S5A C10A H10 109.5 . . ?
S5A C10A H10A 109.5 . . ?
H10 C10A H10A 109.5 . . ?
S5A C10A H10B 109.5 . . ?
H10 C10A H10B 109.5 . . ?
H10A C10A H10B 109.5 . . ?
O6 S5B C10B 98(2) . . ?
O6 S5B C9B 111.6(16) . . ?
C10B S5B C9B 95(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
V1 O2 S1 C1 91.93(15) . . . . ?
V1 O2 S1 C2 -165.87(14) . . . . ?
V1 O3 S2 C3 -87.04(15) . . . . ?
V1 O3 S2 C4 169.32(13) . . . . ?
V1 O4 S3 C5 178.91(13) . . . . ?
V1 O4 S3 C6 -78.68(15) . . . . ?
V1 O5 S4 C7 -146.32(13) . . . . ?
V1 O5 S4 C8 110.97(14) . . . . ?
C19 B1 C14 C15 123.9(2) . . . . ?
C30 B1 C14 C15 5.4(3) . . . . ?
C25 B1 C14 C15 -115.3(3) . . . . ?
C19 B1 C14 C18 -54.1(3) . . . . ?
C30 B1 C14 C18 -172.6(2) . . . . ?
C25 B1 C14 C18 66.7(3) . . . . ?
C18 C14 C15 C16 -2.2(4) . . . . ?
B1 C14 C15 C16 179.6(2) . . . . ?
C17 C11 C16 C15 0.9(4) . . . . ?
C14 C15 C16 C11 0.9(4) . . . . ?
C16 C11 C17 C18 -1.3(4) . . . . ?
C11 C17 C18 C14 -0.2(4) . . . . ?
C15 C14 C18 C17 1.9(4) . . . . ?
B1 C14 C18 C17 -179.9(2) . . . . ?
C30 B1 C19 C24 -100.2(3) . . . . ?
C14 B1 C19 C24 140.0(2) . . . . ?
C25 B1 C19 C24 20.5(3) . . . . ?
C30 B1 C19 C20 72.5(3) . . . . ?
C14 B1 C19 C20 -47.3(3) . . . . ?
C25 B1 C19 C20 -166.8(2) . . . . ?
C24 C19 C20 C21 1.6(4) . . . . ?
B1 C19 C20 C21 -171.9(2) . . . . ?
C19 C20 C21 C22 0.0(4) . . . . ?
C20 C21 C22 C23 -1.1(4) . . . . ?
C21 C22 C23 C24 0.4(4) . . . . ?
C22 C23 C24 C19 1.4(4) . . . . ?
C20 C19 C24 C23 -2.3(4) . . . . ?
B1 C19 C24 C23 170.8(2) . . . . ?
C19 B1 C25 C26 -127.2(2) . . . . ?
C30 B1 C25 C26 -7.4(3) . . . . ?
C14 B1 C25 C26 113.7(3) . . . . ?
C19 B1 C25 C29 52.2(3) . . . . ?
C30 B1 C25 C29 172.1(2) . . . . ?
C14 B1 C25 C29 -66.9(3) . . . . ?
C27 C12 C26 C25 0.3(4) . . . . ?
C29 C25 C26 C12 0.3(4) . . . . ?
B1 C25 C26 C12 179.8(2) . . . . ?
C26 C12 C27 C28 -0.5(4) . . . . ?
C12 C27 C28 C29 0.1(4) . . . . ?
C27 C28 C29 C25 0.5(4) . . . . ?
C26 C25 C29 C28 -0.7(4) . . . . ?
B1 C25 C29 C28 179.8(2) . . . . ?
C19 B1 C30 C34 2.1(3) . . . . ?
C14 B1 C30 C34 120.5(2) . . . . ?
C25 B1 C30 C34 -119.3(2) . . . . ?
C19 B1 C30 C31 -177.3(2) . . . . ?
C14 B1 C30 C31 -58.8(3) . . . . ?
C25 B1 C30 C31 61.3(3) . . . . ?
C32 C13 C31 C30 0.1(4) . . . . ?
C34 C30 C31 C13 -0.9(4) . . . . ?
B1 C30 C31 C13 178.4(2) . . . . ?
C31 C13 C32 C33 0.4(4) . . . . ?
C13 C32 C33 C34 -0.1(4) . . . . ?
C32 C33 C34 C30 -0.8(4) . . . . ?
C31 C30 C34 C33 1.3(3) . . . . ?
B1 C30 C34 C33 -178.1(2) . . . . ?
C41 B2 C35 C36 91.9(3) . . . . ?
C53 B2 C35 C36 -29.0(3) . . . . ?
C47 B2 C35 C36 -147.3(2) . . . . ?
C41 B2 C35 C40 -83.0(3) . . . . ?
C53 B2 C35 C40 156.1(2) . . . . ?
C47 B2 C35 C40 37.8(3) . . . . ?
C40 C35 C36 C37 -0.9(4) . . . . ?
B2 C35 C36 C37 -176.1(2) . . . . ?
C35 C36 C37 C38 -0.2(4) . . . . ?
C36 C37 C38 C39 0.8(4) . . . . ?
C37 C38 C39 C40 -0.3(4) . . . . ?
C38 C39 C40 C35 -0.8(4) . . . . ?
C36 C35 C40 C39 1.3(4) . . . . ?
B2 C35 C40 C39 176.6(2) . . . . ?
C35 B2 C41 C42 16.5(3) . . . . ?
C53 B2 C41 C42 135.8(2) . . . . ?
C47 B2 C41 C42 -104.9(3) . . . . ?
C35 B2 C41 C46 -164.2(2) . . . . ?
C53 B2 C41 C46 -44.9(3) . . . . ?
C47 B2 C41 C46 74.4(3) . . . . ?
C46 C41 C42 C43 -1.4(4) . . . . ?
B2 C41 C42 C43 178.0(2) . . . . ?
C41 C42 C43 C44 1.0(4) . . . . ?
C42 C43 C44 C45 0.2(4) . . . . ?
C43 C44 C45 C46 -0.9(4) . . . . ?
C44 C45 C46 C41 0.4(4) . . . . ?
C42 C41 C46 C45 0.7(4) . . . . ?
B2 C41 C46 C45 -178.7(2) . . . . ?
C35 B2 C47 C52 -145.0(2) . . . . ?
C41 B2 C47 C52 -25.0(3) . . . . ?
C53 B2 C47 C52 96.3(3) . . . . ?
C35 B2 C47 C48 39.5(3) . . . . ?
C41 B2 C47 C48 159.6(2) . . . . ?
C53 B2 C47 C48 -79.2(3) . . . . ?
C52 C47 C48 C49 -1.0(4) . . . . ?
B2 C47 C48 C49 174.8(2) . . . . ?
C47 C48 C49 C50 0.7(4) . . . . ?
C48 C49 C50 C51 0.3(4) . . . . ?
C49 C50 C51 C52 -0.7(4) . . . . ?
C50 C51 C52 C47 0.3(4) . . . . ?
C48 C47 C52 C51 0.5(4) . . . . ?
B2 C47 C52 C51 -175.2(2) . . . . ?
C35 B2 C53 C58 -80.8(3) . . . . ?
C41 B2 C53 C58 159.8(2) . . . . ?
C47 B2 C53 C58 39.4(3) . . . . ?
C35 B2 C53 C54 96.2(3) . . . . ?
C41 B2 C53 C54 -23.2(3) . . . . ?
C47 B2 C53 C54 -143.6(2) . . . . ?
C58 C53 C54 C55 -1.2(4) . . . . ?
B2 C53 C54 C55 -178.4(2) . . . . ?
C53 C54 C55 C56 -0.2(4) . . . . ?
C54 C55 C56 C57 1.4(4) . . . . ?
C55 C56 C57 C58 -1.3(4) . . . . ?
C56 C57 C58 C53 -0.1(4) . . . . ?
C54 C53 C58 C57 1.3(4) . . . . ?
B2 C53 C58 C57 178.6(2) . . . . ?
V1 O6 S5A C9A -68.7(4) . . . . ?
V1 O6 S5A C10A -173.7(3) . . . . ?
V1 O6 S5B C10B 155(2) . . . . ?
V1 O6 S5B C9B 56.6(16) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C1 H1A O3 0.98 2.50 3.241(3) 132.3 .
C3 H3B O1 0.98 2.62 3.311(3) 127.4 .
C6 H6B O1 0.98 2.61 3.250(3) 122.9 .

_refine_diff_density_max         0.450
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.082

