#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:10:49 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179617 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/81/4508110.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4508110
loop_
_publ_author_name
'Toda, Tomoyuki'
'Nakata, Norio'
'Matsuo, Tsukasa'
'Ishii, Akihiko'
_publ_section_title
;
 Synthesis, Structure, and 1-Hexene Polymerization Catalytic Ability of
 Group 5 Metal Complexes Incorporating an [OSSO]-Type Ligand
;
_journal_issue                   8
_journal_name_full               'ACS Catalysis'
_journal_page_first              1764
_journal_paper_doi               10.1021/cs4003996
_journal_volume                  3
_journal_year                    2013
_chemical_formula_moiety
'C41 H65 O4 S2 V, 0.5(C4.50 H10.24), 0.38(C2 H5)'
_chemical_formula_sum            'C44 H72 O4 S2 V'
_chemical_formula_weight         780.08
_chemical_name_common            C8H14[OSSO]V(=O)(OPr)3
_chemical_name_systematic
; 
 C8H14[OSSO]V(=O)(OPr)3 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.767(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.843(3)
_cell_length_b                   16.907(4)
_cell_length_c                   17.478(4)
_cell_measurement_temperature    100(2)
_cell_volume                     4376.6(17)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'ORTEP-3 for Windows'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  SHELXL-97
_computing_structure_solution    SIR-2004
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku AFC-8 with Saturn70 CCD'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0582
_diffrn_reflns_av_sigmaI/netI    0.0552
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            30743
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.63
_exptl_absorpt_coefficient_mu    0.361
_exptl_absorpt_correction_T_max  0.9787
_exptl_absorpt_correction_T_min  0.9314
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.184
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1692
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.627
_refine_diff_density_min         -0.611
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     492
_refine_ls_number_reflns         8135
_refine_ls_number_restraints     64
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0787
_refine_ls_R_factor_gt           0.0627
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0755P)²+4.4956P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1483
_refine_ls_wR_factor_ref         0.1604
_reflns_number_gt                6673
_reflns_number_total             8135
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cs4003996_si_002.cif
_cod_data_source_block           riken13
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4508110
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
V1 V 0.12408(3) 0.11144(3) 0.23642(3) 0.01955(16) Uani 1 1 d . . .
O1 O 0.12344(14) 0.01718(13) 0.22409(12) 0.0262(5) Uani 1 1 d . . .
S1 S 0.08863(5) 0.26536(4) 0.28313(4) 0.01972(19) Uani 1 1 d . . .
C1 C -0.0052(2) 0.25403(17) 0.34565(17) 0.0190(6) Uani 1 1 d . . .
H1 H -0.0580 0.2326 0.3138 0.023 Uiso 1 1 calc R . .
C2 C 0.0260(2) 0.18955(17) 0.40446(17) 0.0208(7) Uani 1 1 d . . .
H2 H 0.0907 0.2001 0.4209 0.025 Uiso 1 1 calc R . .
S2 S 0.02130(5) 0.09650(4) 0.35009(4) 0.01860(18) Uani 1 1 d . . .
C3 C -0.0265(2) 0.18321(19) 0.47694(17) 0.0238(7) Uani 1 1 d . . .
H3 H 0.0070 0.1468 0.5130 0.029 Uiso 1 1 calc R . .
H4 H -0.0263 0.2360 0.5015 0.029 Uiso 1 1 calc R . .
C4 C -0.1241(2) 0.15476(19) 0.46711(19) 0.0276(7) Uani 1 1 d . . .
H5 H -0.1476 0.1506 0.5187 0.033 Uiso 1 1 calc R . .
H6 H -0.1240 0.1008 0.4452 0.033 Uiso 1 1 calc R . .
C5 C -0.1901(2) 0.20512(19) 0.41712(19) 0.0270(7) Uani 1 1 d . . .
H7 H -0.2520 0.1849 0.4224 0.032 Uiso 1 1 calc R . .
H8 H -0.1763 0.1984 0.3629 0.032 Uiso 1 1 calc R . .
C6 C -0.1884(2) 0.29422(19) 0.43625(19) 0.0272(7) Uani 1 1 d . . .
H9 H -0.2514 0.3136 0.4358 0.033 Uiso 1 1 calc R . .
H10 H -0.1608 0.3012 0.4889 0.033 Uiso 1 1 calc R . .
C7 C -0.1368(2) 0.34549(18) 0.38158(19) 0.0256(7) Uani 1 1 d . . .
H11 H -0.1476 0.4016 0.3945 0.031 Uiso 1 1 calc R . .
H12 H -0.1639 0.3367 0.3290 0.031 Uiso 1 1 calc R . .
C8 C -0.0340(2) 0.33379(18) 0.37963(19) 0.0237(7) Uani 1 1 d . . .
H13 H -0.0065 0.3383 0.4326 0.028 Uiso 1 1 calc R . .
H14 H -0.0094 0.3772 0.3492 0.028 Uiso 1 1 calc R . .
C9 C 0.0294(2) 0.29741(18) 0.19356(17) 0.0211(7) Uani 1 1 d . . .
H15 H 0.0175 0.3549 0.1965 0.025 Uiso 1 1 calc R . .
H16 H 0.0689 0.2885 0.1509 0.025 Uiso 1 1 calc R . .
C10 C -0.0588(2) 0.25483(17) 0.17608(16) 0.0173(6) Uani 1 1 d . . .
C11 C -0.1395(2) 0.29740(18) 0.17207(17) 0.0201(6) Uani 1 1 d . . .
H17 H -0.1374 0.3531 0.1794 0.024 Uiso 1 1 calc R . .
C12 C -0.2231(2) 0.26091(18) 0.15762(17) 0.0204(6) Uani 1 1 d . . .
C13 C -0.2214(2) 0.17868(18) 0.14558(17) 0.0214(7) Uani 1 1 d . . .
H18 H -0.2774 0.1527 0.1343 0.026 Uiso 1 1 calc R . .
C14 C -0.1435(2) 0.13279(18) 0.14899(17) 0.0197(6) Uani 1 1 d . . .
C15 C -0.06066(19) 0.17240(18) 0.16770(16) 0.0179(6) Uani 1 1 d . . .
C16 C -0.3131(2) 0.30486(19) 0.15588(18) 0.0238(7) Uani 1 1 d . . .
C17 C -0.3660(2) 0.2745(2) 0.2229(2) 0.0329(8) Uani 1 1 d . . .
H19 H -0.3748 0.2173 0.2180 0.049 Uiso 1 1 calc R . .
H20 H -0.4249 0.3008 0.2219 0.049 Uiso 1 1 calc R . .
H21 H -0.3319 0.2862 0.2716 0.049 Uiso 1 1 calc R . .
C18 C -0.3010(2) 0.3943(2) 0.1635(2) 0.0358(9) Uani 1 1 d . . .
H22 H -0.2658 0.4064 0.2114 0.054 Uiso 1 1 calc R . .
H23 H -0.3604 0.4197 0.1638 0.054 Uiso 1 1 calc R . .
H24 H -0.2692 0.4143 0.1200 0.054 Uiso 1 1 calc R . .
C19 C -0.3680(2) 0.2882(2) 0.0798(2) 0.0360(9) Uani 1 1 d . . .
H25 H -0.3346 0.3075 0.0370 0.054 Uiso 1 1 calc R . .
H26 H -0.4263 0.3154 0.0797 0.054 Uiso 1 1 calc R . .
H27 H -0.3780 0.2312 0.0743 0.054 Uiso 1 1 calc R . .
C20 C -0.1465(2) 0.04329(18) 0.13267(17) 0.0209(7) Uani 1 1 d . . .
C21 C -0.2427(2) 0.0158(2) 0.1085(2) 0.0337(8) Uani 1 1 d . . .
H28 H -0.2828 0.0283 0.1493 0.050 Uiso 1 1 calc R . .
H29 H -0.2427 -0.0414 0.0996 0.050 Uiso 1 1 calc R . .
H30 H -0.2640 0.0431 0.0613 0.050 Uiso 1 1 calc R . .
C22 C -0.0859(2) 0.02316(19) 0.06732(18) 0.0265(7) Uani 1 1 d . . .
H31 H -0.0910 -0.0334 0.0554 0.040 Uiso 1 1 calc R . .
H32 H -0.0230 0.0359 0.0832 0.040 Uiso 1 1 calc R . .
H33 H -0.1050 0.0541 0.0217 0.040 Uiso 1 1 calc R . .
C23 C -0.1150(2) -0.00330(18) 0.20533(17) 0.0236(7) Uani 1 1 d . . .
H34 H -0.1481 0.0152 0.2486 0.035 Uiso 1 1 calc R . .
H35 H -0.0502 0.0050 0.2166 0.035 Uiso 1 1 calc R . .
H36 H -0.1268 -0.0598 0.1969 0.035 Uiso 1 1 calc R . .
O2 O 0.01688(14) 0.13028(12) 0.17708(11) 0.0193(4) Uani 1 1 d . . .
C24 C 0.0958(2) 0.03171(18) 0.40950(18) 0.0221(7) Uani 1 1 d . . .
H37 H 0.0638 0.0155 0.4549 0.027 Uiso 1 1 calc R . .
H38 H 0.1073 -0.0167 0.3798 0.027 Uiso 1 1 calc R . .
C25 C 0.18549(19) 0.06716(17) 0.43687(17) 0.0188(6) Uani 1 1 d . . .
C26 C 0.2140(2) 0.05776(17) 0.51425(17) 0.0194(6) Uani 1 1 d . . .
H39 H 0.1739 0.0344 0.5480 0.023 Uiso 1 1 calc R . .
C27 C 0.2990(2) 0.08147(17) 0.54317(17) 0.0194(6) Uani 1 1 d . . .
C28 C 0.3555(2) 0.11587(17) 0.49130(17) 0.0198(6) Uani 1 1 d . . .
H40 H 0.4148 0.1306 0.5097 0.024 Uiso 1 1 calc R . .
C29 C 0.3297(2) 0.12979(17) 0.41429(17) 0.0191(6) Uani 1 1 d . . .
C30 C 0.2421(2) 0.10582(17) 0.38787(17) 0.0182(6) Uani 1 1 d . . .
C31 C 0.3264(2) 0.06909(18) 0.62860(17) 0.0212(7) Uani 1 1 d . . .
C32 C 0.3183(2) -0.01902(19) 0.64861(18) 0.0271(7) Uani 1 1 d . . .
H41 H 0.2551 -0.0356 0.6406 0.041 Uiso 1 1 calc R . .
H42 H 0.3390 -0.0274 0.7024 0.041 Uiso 1 1 calc R . .
H43 H 0.3555 -0.0503 0.6156 0.041 Uiso 1 1 calc R . .
C33 C 0.2630(2) 0.11730(19) 0.67668(18) 0.0261(7) Uani 1 1 d . . .
H44 H 0.2686 0.1736 0.6646 0.039 Uiso 1 1 calc R . .
H45 H 0.2794 0.1088 0.7313 0.039 Uiso 1 1 calc R . .
H46 H 0.2005 0.1002 0.6649 0.039 Uiso 1 1 calc R . .
C34 C 0.4236(2) 0.0960(2) 0.64921(19) 0.0326(8) Uani 1 1 d . . .
H47 H 0.4651 0.0657 0.6191 0.049 Uiso 1 1 calc R . .
H48 H 0.4386 0.0870 0.7040 0.049 Uiso 1 1 calc R . .
H49 H 0.4294 0.1524 0.6378 0.049 Uiso 1 1 calc R . .
C35 C 0.3947(2) 0.16916(19) 0.35987(18) 0.0218(7) Uani 1 1 d . . .
C36 C 0.3544(2) 0.2476(2) 0.3288(2) 0.0306(8) Uani 1 1 d . . .
H50 H 0.3970 0.2729 0.2959 0.046 Uiso 1 1 calc R . .
H51 H 0.3432 0.2827 0.3717 0.046 Uiso 1 1 calc R . .
H52 H 0.2975 0.2371 0.2989 0.046 Uiso 1 1 calc R . .
C37 C 0.4115(2) 0.1129(2) 0.29296(19) 0.0305(8) Uani 1 1 d . . .
H53 H 0.4546 0.1372 0.2599 0.046 Uiso 1 1 calc R . .
H54 H 0.3544 0.1029 0.2631 0.046 Uiso 1 1 calc R . .
H55 H 0.4361 0.0628 0.3133 0.046 Uiso 1 1 calc R . .
C38 C 0.4871(2) 0.1874(2) 0.40079(19) 0.0277(7) Uani 1 1 d . . .
H56 H 0.5142 0.1384 0.4214 0.042 Uiso 1 1 calc R . .
H57 H 0.4793 0.2247 0.4428 0.042 Uiso 1 1 calc R . .
H58 H 0.5267 0.2109 0.3642 0.042 Uiso 1 1 calc R . .
O3 O 0.21320(14) 0.12035(13) 0.31428(12) 0.0221(5) Uani 1 1 d . . .
O4 O 0.19191(14) 0.15319(13) 0.16493(12) 0.0249(5) Uani 1 1 d . . .
C39 C 0.1825(3) 0.1337(2) 0.08526(19) 0.0340(8) Uani 1 1 d . . .
H59 H 0.1186 0.1399 0.0661 0.041 Uiso 1 1 calc R . .
H60 H 0.2000 0.0778 0.0780 0.041 Uiso 1 1 calc R . .
C40 C 0.2417(3) 0.1871(2) 0.0399(2) 0.0365(9) Uani 1 1 d . . .
H61 H 0.2327 0.1738 -0.0153 0.044 Uiso 1 1 calc R . .
H62 H 0.2230 0.2428 0.0464 0.044 Uiso 1 1 calc R . .
C41 C 0.3413(3) 0.1791(2) 0.0649(3) 0.0468(10) Uani 1 1 d . . .
H63 H 0.3511 0.1946 0.1189 0.070 Uiso 1 1 calc R . .
H64 H 0.3768 0.2135 0.0333 0.070 Uiso 1 1 calc R . .
H65 H 0.3602 0.1241 0.0589 0.070 Uiso 1 1 calc R . .
C42 C 0.4706(5) 0.9756(5) 0.0234(5) 0.126(3) Uani 1 1 d DU . .
H66 H 0.4638 0.9260 -0.0065 0.152 Uiso 1 1 calc R A 1
H67 H 0.4114 1.0024 0.0160 0.152 Uiso 1 1 calc R A 1
C43 C 0.4937(9) 0.9782(7) 0.0970(9) 0.124(5) Uani 0.624(15) 1 d PDU B 2
H68 H 0.4918 1.0335 0.1155 0.148 Uiso 0.624(15) 1 calc PR B 2
H69 H 0.5560 0.9580 0.1069 0.148 Uiso 0.624(15) 1 calc PR B 2
C44 C 0.4304(12) 0.9293(8) 0.1373(9) 0.155(7) Uani 0.624(15) 1 d PDU B 2
H70 H 0.4463 0.9313 0.1926 0.233 Uiso 0.624(15) 1 calc PR B 2
H71 H 0.4336 0.8745 0.1194 0.233 Uiso 0.624(15) 1 calc PR B 2
H72 H 0.3689 0.9494 0.1268 0.233 Uiso 0.624(15) 1 calc PR B 2
C45 C 0.4714(18) 0.942(2) 0.1191(16) 0.165(11) Uani 0.376(15) 1 d PDU B 1
H73 H 0.4886 0.8856 0.1244 0.198 Uiso 0.376(15) 1 calc PR B 1
H74 H 0.5103 0.9747 0.1547 0.198 Uiso 0.376(15) 1 calc PR B 1
C46 C 0.3649(14) 0.9566(8) 0.1286(10) 0.079(5) Uani 0.376(15) 1 d PDU B 1
H75 H 0.3419 0.9155 0.1618 0.119 Uiso 0.376(15) 1 calc PR B 1
H76 H 0.3320 0.9545 0.0782 0.119 Uiso 0.376(15) 1 calc PR B 1
H77 H 0.3563 1.0086 0.1518 0.119 Uiso 0.376(15) 1 calc PR B 1
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'
S S 0.1246 0.1234 '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'
V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O1 V1 O4 107.12(11) . .
O1 V1 O3 100.24(10) . .
O4 V1 O3 94.22(10) . .
O1 V1 O2 95.58(10) . .
O4 V1 O2 92.44(10) . .
O3 V1 O2 160.18(9) . .
O1 V1 S2 90.43(8) . .
O4 V1 S2 162.45(8) . .
O3 V1 S2 82.65(7) . .
O2 V1 S2 85.38(7) . .
O1 V1 S1 164.74(9) . .
O4 V1 S1 87.83(7) . .
O3 V1 S1 81.22(7) . .
O2 V1 S1 80.40(7) . .
S2 V1 S1 74.63(3) . .
C9 S1 C1 101.51(14) . .
C9 S1 V1 96.63(10) . .
C1 S1 V1 104.01(10) . .
C8 C1 C2 116.0(2) . .
C8 C1 S1 112.2(2) . .
C2 C1 S1 105.2(2) . .
C3 C2 C1 116.8(3) . .
C3 C2 S2 111.3(2) . .
C1 C2 S2 105.1(2) . .
C24 S2 C2 102.58(14) . .
C24 S2 V1 97.39(11) . .
C2 S2 V1 107.94(10) . .
C4 C3 C2 117.3(3) . .
C3 C4 C5 117.2(3) . .
C4 C5 C6 114.8(3) . .
C7 C6 C5 114.8(3) . .
C6 C7 C8 118.5(3) . .
C7 C8 C1 114.8(3) . .
C10 C9 S1 113.3(2) . .
C11 C10 C15 119.8(3) . .
C11 C10 C9 119.7(3) . .
C15 C10 C9 120.5(3) . .
C12 C11 C10 122.1(3) . .
C11 C12 C13 116.1(3) . .
C11 C12 C16 123.7(3) . .
C13 C12 C16 120.1(3) . .
C14 C13 C12 124.6(3) . .
C13 C14 C15 116.9(3) . .
C13 C14 C20 121.8(3) . .
C15 C14 C20 121.3(3) . .
O2 C15 C10 120.0(3) . .
O2 C15 C14 119.8(3) . .
C10 C15 C14 120.3(3) . .
C12 C16 C18 112.5(3) . .
C12 C16 C19 110.0(3) . .
C18 C16 C19 107.9(3) . .
C12 C16 C17 108.2(3) . .
C18 C16 C17 109.0(3) . .
C19 C16 C17 109.2(3) . .
C21 C20 C22 107.9(3) . .
C21 C20 C14 111.3(3) . .
C22 C20 C14 110.1(2) . .
C21 C20 C23 107.4(3) . .
C22 C20 C23 109.8(2) . .
C14 C20 C23 110.3(2) . .
C15 O2 V1 147.43(19) . .
C25 C24 S2 115.5(2) . .
C26 C25 C30 119.3(3) . .
C26 C25 C24 117.8(3) . .
C30 C25 C24 122.9(3) . .
C27 C26 C25 122.0(3) . .
C26 C27 C28 116.9(3) . .
C26 C27 C31 119.4(3) . .
C28 C27 C31 123.7(3) . .
C29 C28 C27 123.9(3) . .
C28 C29 C30 117.1(3) . .
C28 C29 C35 121.6(3) . .
C30 C29 C35 121.4(3) . .
O3 C30 C25 120.1(3) . .
O3 C30 C29 119.2(3) . .
C25 C30 C29 120.7(3) . .
C34 C31 C27 111.9(3) . .
C34 C31 C33 108.4(3) . .
C27 C31 C33 109.1(2) . .
C34 C31 C32 108.7(3) . .
C27 C31 C32 109.5(2) . .
C33 C31 C32 109.3(3) . .
C38 C35 C36 107.8(3) . .
C38 C35 C37 107.1(3) . .
C36 C35 C37 110.0(3) . .
C38 C35 C29 111.9(2) . .
C36 C35 C29 110.1(2) . .
C37 C35 C29 109.8(3) . .
C30 O3 V1 148.9(2) . .
C39 O4 V1 124.3(2) . .
O4 C39 C40 110.4(3) . .
C41 C40 C39 112.4(3) . .
C43 C42 C42 113.3(11) . 3_675
C43 C42 C45 25.3(11) . .
C42 C42 C45 137.1(14) 3_675 .
C42 C43 C44 108.5(9) . .
C46 C45 C42 95.9(19) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
V1 O1 1.608(2) .
V1 O4 1.799(2) .
V1 O3 1.841(2) .
V1 O2 1.869(2) .
V1 S2 2.5956(10) .
V1 S1 2.7878(11) .
S1 C9 1.827(3) .
S1 C1 1.836(3) .
C1 C8 1.545(4) .
C1 C2 1.548(4) .
C2 C3 1.534(4) .
C2 S2 1.837(3) .
S2 C24 1.831(3) .
C3 C4 1.526(5) .
C4 C5 1.528(5) .
C5 C6 1.543(4) .
C6 C7 1.533(4) .
C7 C8 1.540(4) .
C9 C10 1.507(4) .
C10 C11 1.395(4) .
C10 C15 1.401(4) .
C11 C12 1.393(4) .
C12 C13 1.407(4) .
C12 C16 1.528(4) .
C13 C14 1.390(4) .
C14 C15 1.420(4) .
C14 C20 1.540(4) .
C15 O2 1.354(3) .
C16 C18 1.528(5) .
C16 C19 1.540(5) .
C16 C17 1.541(4) .
C20 C21 1.534(4) .
C20 C22 1.538(4) .
C20 C23 1.541(4) .
C24 C25 1.509(4) .
C25 C26 1.399(4) .
C25 C30 1.400(4) .
C26 C27 1.388(4) .
C27 C28 1.401(4) .
C27 C31 1.536(4) .
C28 C29 1.395(4) .
C29 C30 1.411(4) .
C29 C35 1.548(4) .
C30 O3 1.351(4) .
C31 C34 1.534(4) .
C31 C33 1.536(4) .
C31 C32 1.537(4) .
C35 C38 1.536(4) .
C35 C36 1.539(4) .
C35 C37 1.541(5) .
O4 C39 1.429(4) .
C39 C40 1.520(5) .
C40 C41 1.519(5) .
C42 C43 1.310(15) .
C42 C42 1.485(16) 3_675
C42 C45 1.77(3) .
C43 C44 1.466(18) .
C45 C46 1.62(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
O1 V1 S1 C9 -105.4(3) .
O4 V1 S1 C9 63.23(12) .
O3 V1 S1 C9 157.84(12) .
O2 V1 S1 C9 -29.62(12) .
S2 V1 S1 C9 -117.43(10) .
O1 V1 S1 C1 -1.8(3) .
O4 V1 S1 C1 166.89(12) .
O3 V1 S1 C1 -98.50(12) .
O2 V1 S1 C1 74.04(12) .
S2 V1 S1 C1 -13.77(10) .
C9 S1 C1 C8 -81.4(2) .
V1 S1 C1 C8 178.63(19) .
C9 S1 C1 C2 151.60(19) .
V1 S1 C1 C2 51.67(19) .
C8 C1 C2 C3 39.1(4) .
S1 C1 C2 C3 163.8(2) .
C8 C1 C2 S2 163.0(2) .
S1 C1 C2 S2 -72.4(2) .
C3 C2 S2 C24 -72.8(2) .
C1 C2 S2 C24 159.8(2) .
C3 C2 S2 V1 -175.01(18) .
C1 C2 S2 V1 57.7(2) .
O1 V1 S2 C24 58.37(13) .
O4 V1 S2 C24 -122.6(3) .
O3 V1 S2 C24 -41.89(12) .
O2 V1 S2 C24 153.94(12) .
S1 V1 S2 C24 -124.77(10) .
O1 V1 S2 C2 164.21(13) .
O4 V1 S2 C2 -16.7(3) .
O3 V1 S2 C2 63.95(12) .
O2 V1 S2 C2 -100.22(12) .
S1 V1 S2 C2 -18.92(10) .
C1 C2 C3 C4 67.7(4) .
S2 C2 C3 C4 -52.9(3) .
C2 C3 C4 C5 -61.3(4) .
C3 C4 C5 C6 -49.4(4) .
C4 C5 C6 C7 101.7(3) .
C5 C6 C7 C8 -65.7(4) .
C6 C7 C8 C1 68.5(4) .
C2 C1 C8 C7 -100.3(3) .
S1 C1 C8 C7 138.8(2) .
C1 S1 C9 C10 -39.9(2) .
V1 S1 C9 C10 65.9(2) .
S1 C9 C10 C11 117.1(3) .
S1 C9 C10 C15 -59.6(3) .
C15 C10 C11 C12 -1.9(4) .
C9 C10 C11 C12 -178.7(3) .
C10 C11 C12 C13 -1.4(4) .
C10 C11 C12 C16 177.5(3) .
C11 C12 C13 C14 1.6(5) .
C16 C12 C13 C14 -177.3(3) .
C12 C13 C14 C15 1.5(4) .
C12 C13 C14 C20 -178.1(3) .
C11 C10 C15 O2 -175.2(3) .
C9 C10 C15 O2 1.5(4) .
C11 C10 C15 C14 5.1(4) .
C9 C10 C15 C14 -178.1(3) .
C13 C14 C15 O2 175.5(3) .
C20 C14 C15 O2 -5.0(4) .
C13 C14 C15 C10 -4.8(4) .
C20 C14 C15 C10 174.7(3) .
C11 C12 C16 C18 5.9(4) .
C13 C12 C16 C18 -175.2(3) .
C11 C12 C16 C19 126.3(3) .
C13 C12 C16 C19 -54.9(4) .
C11 C12 C16 C17 -114.6(3) .
C13 C12 C16 C17 64.3(4) .
C13 C14 C20 C21 3.4(4) .
C15 C14 C20 C21 -176.1(3) .
C13 C14 C20 C22 123.1(3) .
C15 C14 C20 C22 -56.4(4) .
C13 C14 C20 C23 -115.6(3) .
C15 C14 C20 C23 64.9(4) .
C10 C15 O2 V1 46.7(5) .
C14 C15 O2 V1 -133.6(3) .
O1 V1 O2 C15 142.6(3) .
O4 V1 O2 C15 -110.0(4) .
O3 V1 O2 C15 -0.4(5) .
S2 V1 O2 C15 52.6(3) .
S1 V1 O2 C15 -22.6(3) .
C2 S2 C24 C25 -47.0(3) .
V1 S2 C24 C25 63.3(2) .
S2 C24 C25 C26 133.4(2) .
S2 C24 C25 C30 -49.2(4) .
C30 C25 C26 C27 -3.9(4) .
C24 C25 C26 C27 173.7(3) .
C25 C26 C27 C28 0.3(4) .
C25 C26 C27 C31 -179.7(3) .
C26 C27 C28 C29 2.4(4) .
C31 C27 C28 C29 -177.6(3) .
C27 C28 C29 C30 -1.4(4) .
C27 C28 C29 C35 179.1(3) .
C26 C25 C30 O3 -175.4(3) .
C24 C25 C30 O3 7.2(4) .
C26 C25 C30 C29 4.9(4) .
C24 C25 C30 C29 -172.5(3) .
C28 C29 C30 O3 177.9(3) .
C35 C29 C30 O3 -2.6(4) .
C28 C29 C30 C25 -2.3(4) .
C35 C29 C30 C25 177.2(3) .
C26 C27 C31 C34 177.8(3) .
C28 C27 C31 C34 -2.1(4) .
C26 C27 C31 C33 -62.3(4) .
C28 C27 C31 C33 117.8(3) .
C26 C27 C31 C32 57.3(4) .
C28 C27 C31 C32 -122.7(3) .
C28 C29 C35 C38 1.4(4) .
C30 C29 C35 C38 -178.1(3) .
C28 C29 C35 C36 -118.5(3) .
C30 C29 C35 C36 62.1(4) .
C28 C29 C35 C37 120.2(3) .
C30 C29 C35 C37 -59.3(4) .
C25 C30 O3 V1 -1.7(5) .
C29 C30 O3 V1 178.0(3) .
O1 V1 O3 C30 -66.0(4) .
O4 V1 O3 C30 -174.3(4) .
O2 V1 O3 C30 76.4(5) .
S2 V1 O3 C30 23.1(4) .
S1 V1 O3 C30 98.5(4) .
O1 V1 O4 C39 48.4(3) .
O3 V1 O4 C39 150.5(3) .
O2 V1 O4 C39 -48.2(3) .
S2 V1 O4 C39 -130.6(3) .
S1 V1 O4 C39 -128.4(3) .
V1 O4 C39 C40 172.8(2) .
O4 C39 C40 C41 60.6(4) .
C42 C42 C43 C44 179.0(11) 3_675
C45 C42 C43 C44 -18(3) .
C43 C42 C45 C46 115(3) .
C42 C42 C45 C46 138.9(14) 3_675
