#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:33:25 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179729 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/25/7002593.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_7002593
loop_
_publ_author_name
'Homden, Damien'
'Redshaw, Carl'
'Warford, Lee'
'Hughes, David L.'
'Wright, Joseph A.'
'Dale, Sophie H.'
'Elsegood, Mark R. J.'
_publ_section_title
;
 Synthesis, structure and ethylene polymerisation behaviour of
 vanadium(iv and v) complexes bearing chelating aryloxides
;
_journal_issue                   41
_journal_name_full               'Dalton Transactions'
_journal_page_first              8900
_journal_page_last               8910
_journal_paper_doi               10.1039/b901810g
_journal_year                    2009
_chemical_formula_moiety         'C56 H80 O4 S2 V'
_chemical_formula_structural     '[V(S-diphenolate)2]'
_chemical_formula_sum            'C56 H80 O4 S2 V'
_chemical_formula_weight         932.26
_chemical_name_common            'Compound 1'
_chemical_name_systematic
;
?
;
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      56
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   'all non-H atoms found by direct methods'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.6406(6)
_cell_length_b                   15.4525(5)
_cell_length_c                   18.2289(6)
_cell_measurement_reflns_used    20504
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.80
_cell_measurement_theta_min      2.23
_cell_volume                     5532.4(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'CAMERON (Watkin et al, 1993)'
_computing_publication_material
;
Bruker SHELXTL (Sheldrick, 2008), PLATON (Spek, 2003), WinGX (Farrugia, 1999)
and enCIFer (Allen et al., 2004)
;
_computing_structure_refinement  'Bruker SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'Bruker SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_device_type  'Bruker SMART 1K CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0233
_diffrn_reflns_av_sigmaI/netI    0.0166
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            46645
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         29.07
_diffrn_reflns_theta_min         1.68
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.296
_exptl_absorpt_correction_T_max  0.943
_exptl_absorpt_correction_T_min  0.761
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS v2.10; Sheldrick, 2003)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.119
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       brick
_exptl_crystal_F_000             2012
_exptl_crystal_size_max          0.98
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.596
_refine_diff_density_min         -0.223
_refine_diff_density_rms         0.055
_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     297
_refine_ls_number_reflns         6889
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0422
_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)+(0.0563P)²+3.5257P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1073
_refine_ls_wR_factor_ref         0.1235
_reflns_number_gt                5487
_reflns_number_total             6889
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b901810g.txt
_cod_data_source_block           1
_cod_database_code               7002593
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'
'-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_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 0.7500 0.7500 0.05008(2) 0.02613(10) Uani 1 2 d S . .
O1 O 0.78143(6) 0.86016(7) 0.07138(6) 0.0306(3) Uani 1 1 d . . .
O2 O 0.68462(6) 0.77560(8) -0.01946(6) 0.0301(2) Uani 1 1 d . . .
S1 S 0.65781(2) 0.80101(3) 0.13713(2) 0.02765(10) Uani 1 1 d . . .
C1 C 0.75734(8) 0.91947(10) 0.11914(8) 0.0276(3) Uani 1 1 d . . .
C2 C 0.79320(9) 0.99664(11) 0.13456(9) 0.0303(3) Uani 1 1 d . . .
C3 C 0.76152(9) 1.05425(11) 0.18286(9) 0.0324(4) Uani 1 1 d . . .
H3 H 0.7844 1.1069 0.1935 0.039 Uiso 1 1 calc R . .
C4 C 0.69837(9) 1.03998(11) 0.21679(9) 0.0311(3) Uani 1 1 d . . .
C5 C 0.66515(9) 0.96297(11) 0.20152(9) 0.0296(3) Uani 1 1 d . . .
H5 H 0.6226 0.9504 0.2239 0.036 Uiso 1 1 calc R . .
C6 C 0.69461(8) 0.90421(10) 0.15316(8) 0.0272(3) Uani 1 1 d . . .
C7 C 0.86257(9) 1.01533(12) 0.09904(10) 0.0368(4) Uani 1 1 d . . .
C8 C 0.85403(12) 1.02175(15) 0.01554(12) 0.0515(5) Uani 1 1 d . . .
H8A H 0.8357 0.9672 -0.0034 0.077 Uiso 1 1 calc R . .
H8B H 0.8984 1.0332 -0.0072 0.077 Uiso 1 1 calc R . .
H8C H 0.8226 1.0690 0.0038 0.077 Uiso 1 1 calc R . .
C9 C 0.91348(10) 0.94303(15) 0.11842(14) 0.0534(5) Uani 1 1 d . . .
H9A H 0.9169 0.9377 0.1719 0.080 Uiso 1 1 calc R . .
H9B H 0.9583 0.9573 0.0981 0.080 Uiso 1 1 calc R . .
H9C H 0.8977 0.8881 0.0976 0.080 Uiso 1 1 calc R . .
C10 C 0.89280(12) 1.10133(14) 0.12625(13) 0.0526(5) Uani 1 1 d . . .
H10A H 0.8614 1.1487 0.1147 0.079 Uiso 1 1 calc R . .
H10B H 0.9366 1.1116 0.1020 0.079 Uiso 1 1 calc R . .
H10C H 0.8997 1.0985 0.1794 0.079 Uiso 1 1 calc R . .
C11 C 0.66872(9) 1.10968(12) 0.26896(10) 0.0346(4) Uani 1 1 d . . .
C12 C 0.71922(11) 1.12686(15) 0.33048(12) 0.0484(5) Uani 1 1 d . . .
H12A H 0.7615 1.1502 0.3098 0.073 Uiso 1 1 calc R . .
H12B H 0.7290 1.0727 0.3563 0.073 Uiso 1 1 calc R . .
H12C H 0.6997 1.1688 0.3649 0.073 Uiso 1 1 calc R . .
C13 C 0.65448(10) 1.19104(13) 0.22501(12) 0.0440(5) Uani 1 1 d . . .
H13A H 0.6355 1.2355 0.2574 0.066 Uiso 1 1 calc R . .
H13B H 0.6218 1.1779 0.1859 0.066 Uiso 1 1 calc R . .
H13C H 0.6970 1.2122 0.2033 0.066 Uiso 1 1 calc R . .
C14 C 0.60135(10) 1.07792(14) 0.30391(12) 0.0449(5) Uani 1 1 d . . .
H14A H 0.5830 1.1232 0.3360 0.067 Uiso 1 1 calc R . .
H14B H 0.6101 1.0256 0.3328 0.067 Uiso 1 1 calc R . .
H14C H 0.5684 1.0649 0.2651 0.067 Uiso 1 1 calc R . .
C15 C 0.61964(8) 0.79758(10) -0.00662(9) 0.0265(3) Uani 1 1 d . . .
C16 C 0.57254(8) 0.80373(10) -0.06490(9) 0.0291(3) Uani 1 1 d . . .
C17 C 0.50656(9) 0.83030(11) -0.04762(9) 0.0315(3) Uani 1 1 d . . .
H17 H 0.4746 0.8351 -0.0865 0.038 Uiso 1 1 calc R . .
C18 C 0.48443(8) 0.85038(10) 0.02375(9) 0.0297(3) Uani 1 1 d . . .
C19 C 0.53121(9) 0.84120(10) 0.08019(9) 0.0298(3) Uani 1 1 d . . .
H19 H 0.5178 0.8522 0.1294 0.036 Uiso 1 1 calc R . .
C20 C 0.59766(8) 0.81592(10) 0.06500(9) 0.0272(3) Uani 1 1 d . . .
C21 C 0.59479(9) 0.78075(12) -0.14373(9) 0.0336(4) Uani 1 1 d . . .
C22 C 0.65280(10) 0.84100(14) -0.16892(10) 0.0409(4) Uani 1 1 d . . .
H22A H 0.6664 0.8257 -0.2190 0.061 Uiso 1 1 calc R . .
H22B H 0.6918 0.8345 -0.1359 0.061 Uiso 1 1 calc R . .
H22C H 0.6370 0.9011 -0.1679 0.061 Uiso 1 1 calc R . .
C23 C 0.61888(12) 0.68628(13) -0.14559(11) 0.0457(5) Uani 1 1 d . . .
H23A H 0.5809 0.6481 -0.1325 0.069 Uiso 1 1 calc R . .
H23B H 0.6561 0.6784 -0.1104 0.069 Uiso 1 1 calc R . .
H23C H 0.6350 0.6720 -0.1950 0.069 Uiso 1 1 calc R . .
C24 C 0.53594(11) 0.79010(17) -0.19822(10) 0.0500(5) Uani 1 1 d . . .
H24A H 0.4985 0.7520 -0.1835 0.075 Uiso 1 1 calc R . .
H24B H 0.5516 0.7741 -0.2474 0.075 Uiso 1 1 calc R . .
H24C H 0.5201 0.8502 -0.1986 0.075 Uiso 1 1 calc R . .
C25 C 0.41029(9) 0.87941(12) 0.03731(11) 0.0358(4) Uani 1 1 d . . .
C26 C 0.36330(12) 0.80304(15) 0.02276(17) 0.0596(6) Uani 1 1 d . . .
H26A H 0.3167 0.8184 0.0369 0.089 Uiso 1 1 calc R . .
H26B H 0.3784 0.7531 0.0516 0.089 Uiso 1 1 calc R . .
H26C H 0.3645 0.7884 -0.0295 0.089 Uiso 1 1 calc R . .
C27 C 0.39218(11) 0.95477(15) -0.01302(14) 0.0541(6) Uani 1 1 d . . .
H27A H 0.3960 0.9363 -0.0643 0.081 Uiso 1 1 calc R . .
H27B H 0.4235 1.0030 -0.0040 0.081 Uiso 1 1 calc R . .
H27C H 0.3454 0.9735 -0.0031 0.081 Uiso 1 1 calc R . .
C28 C 0.40087(11) 0.91003(18) 0.11670(13) 0.0583(6) Uani 1 1 d . . .
H28A H 0.4335 0.9564 0.1273 0.088 Uiso 1 1 calc R . .
H28B H 0.4087 0.8615 0.1502 0.088 Uiso 1 1 calc R . .
H28C H 0.3544 0.9318 0.1233 0.088 Uiso 1 1 calc R . .
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'
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'
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
O2 V1 O2 93.33(7) 2_665 . ?
O2 V1 O1 96.26(5) 2_665 . ?
O2 V1 O1 100.30(5) . . ?
O2 V1 O1 100.30(5) 2_665 2_665 ?
O2 V1 O1 96.26(5) . 2_665 ?
O1 V1 O1 155.79(7) . 2_665 ?
O2 V1 S1 82.32(4) 2_665 2_665 ?
O2 V1 S1 173.37(4) . 2_665 ?
O1 V1 S1 85.21(4) . 2_665 ?
O1 V1 S1 79.68(4) 2_665 2_665 ?
O2 V1 S1 173.37(4) 2_665 . ?
O2 V1 S1 82.32(4) . . ?
O1 V1 S1 79.68(4) . . ?
O1 V1 S1 85.21(4) 2_665 . ?
S1 V1 S1 102.43(2) 2_665 . ?
C1 O1 V1 129.99(10) . . ?
C15 O2 V1 126.58(10) . . ?
C6 S1 C20 105.96(7) . . ?
C6 S1 V1 95.26(5) . . ?
C20 S1 V1 92.97(5) . . ?
O1 C1 C6 118.69(15) . . ?
O1 C1 C2 121.78(15) . . ?
C6 C1 C2 119.53(14) . . ?
C3 C2 C1 116.16(15) . . ?
C3 C2 C7 122.72(15) . . ?
C1 C2 C7 121.12(15) . . ?
C2 C3 C4 124.80(16) . . ?
C5 C4 C3 117.56(15) . . ?
C5 C4 C11 122.89(16) . . ?
C3 C4 C11 119.55(15) . . ?
C4 C5 C6 119.47(16) . . ?
C5 C6 C1 122.47(15) . . ?
C5 C6 S1 121.42(13) . . ?
C1 C6 S1 115.90(12) . . ?
C8 C7 C2 109.47(16) . . ?
C8 C7 C10 107.84(17) . . ?
C2 C7 C10 111.65(15) . . ?
C8 C7 C9 110.21(18) . . ?
C2 C7 C9 110.04(15) . . ?
C10 C7 C9 107.59(17) . . ?
C13 C11 C12 111.42(17) . . ?
C13 C11 C14 108.82(16) . . ?
C12 C11 C14 108.02(16) . . ?
C13 C11 C4 108.73(15) . . ?
C12 C11 C4 109.18(15) . . ?
C14 C11 C4 110.68(15) . . ?
O2 C15 C20 120.40(14) . . ?
O2 C15 C16 120.60(14) . . ?
C20 C15 C16 119.00(14) . . ?
C17 C16 C15 117.28(15) . . ?
C17 C16 C21 122.74(15) . . ?
C15 C16 C21 119.98(14) . . ?
C16 C17 C18 124.11(16) . . ?
C19 C18 C17 117.33(15) . . ?
C19 C18 C25 122.41(15) . . ?
C17 C18 C25 120.25(15) . . ?
C18 C19 C20 120.20(15) . . ?
C19 C20 C15 122.05(15) . . ?
C19 C20 S1 120.77(12) . . ?
C15 C20 S1 117.13(12) . . ?
C24 C21 C23 107.94(17) . . ?
C24 C21 C22 107.93(16) . . ?
C23 C21 C22 109.88(16) . . ?
C24 C21 C16 111.63(14) . . ?
C23 C21 C16 109.06(15) . . ?
C22 C21 C16 110.35(15) . . ?
C26 C25 C27 110.25(19) . . ?
C26 C25 C28 109.30(18) . . ?
C27 C25 C28 107.70(18) . . ?
C26 C25 C18 108.60(16) . . ?
C27 C25 C18 110.23(15) . . ?
C28 C25 C18 110.76(16) . . ?
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 O2 1.8473(11) 2_665 ?
V1 O2 1.8473(11) . ?
V1 O1 1.8518(11) . ?
V1 O1 1.8518(11) 2_665 ?
V1 S1 2.5332(5) 2_665 ?
V1 S1 2.5332(5) . ?
O1 C1 1.3497(19) . ?
O2 C15 1.3413(19) . ?
S1 C6 1.7751(16) . ?
S1 C20 1.7827(16) . ?
C1 C6 1.399(2) . ?
C1 C2 1.413(2) . ?
C2 C3 1.398(2) . ?
C2 C7 1.536(2) . ?
C3 C4 1.403(2) . ?
C4 C5 1.385(2) . ?
C4 C11 1.550(2) . ?
C5 C6 1.392(2) . ?
C7 C8 1.534(3) . ?
C7 C10 1.538(3) . ?
C7 C9 1.540(3) . ?
C11 C13 1.517(3) . ?
C11 C12 1.521(3) . ?
C11 C14 1.548(3) . ?
C15 C20 1.404(2) . ?
C15 C16 1.412(2) . ?
C16 C17 1.396(2) . ?
C16 C21 1.543(2) . ?
C17 C18 1.406(2) . ?
C18 C19 1.387(2) . ?
C18 C25 1.544(2) . ?
C19 C20 1.390(2) . ?
C21 C24 1.531(3) . ?
C21 C23 1.535(3) . ?
C21 C22 1.541(3) . ?
C25 C26 1.521(3) . ?
C25 C27 1.525(3) . ?
C25 C28 1.534(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
O2 V1 O1 C1 179.90(13) 2_665 . . . ?
O2 V1 O1 C1 85.34(14) . . . . ?
O1 V1 O1 C1 -47.06(13) 2_665 . . . ?
S1 V1 O1 C1 -98.39(13) 2_665 . . . ?
S1 V1 O1 C1 5.20(13) . . . . ?
O2 V1 O2 C15 177.28(15) 2_665 . . . ?
O1 V1 O2 C15 -85.73(13) . . . . ?
O1 V1 O2 C15 76.53(13) 2_665 . . . ?
S1 V1 O2 C15 -7.75(12) . . . . ?
O2 V1 S1 C6 -102.63(6) . . . . ?
O1 V1 S1 C6 -0.63(6) . . . . ?
O1 V1 S1 C6 160.38(6) 2_665 . . . ?
S1 V1 S1 C6 82.06(5) 2_665 . . . ?
O2 V1 S1 C20 3.71(6) . . . . ?
O1 V1 S1 C20 105.71(6) . . . . ?
O1 V1 S1 C20 -93.28(6) 2_665 . . . ?
S1 V1 S1 C20 -171.59(5) 2_665 . . . ?
V1 O1 C1 C6 -9.0(2) . . . . ?
V1 O1 C1 C2 172.05(11) . . . . ?
O1 C1 C2 C3 177.61(15) . . . . ?
C6 C1 C2 C3 -1.3(2) . . . . ?
O1 C1 C2 C7 -1.8(2) . . . . ?
C6 C1 C2 C7 179.30(15) . . . . ?
C1 C2 C3 C4 0.8(3) . . . . ?
C7 C2 C3 C4 -179.81(16) . . . . ?
C2 C3 C4 C5 0.3(3) . . . . ?
C2 C3 C4 C11 -179.61(16) . . . . ?
C3 C4 C5 C6 -0.9(2) . . . . ?
C11 C4 C5 C6 178.98(15) . . . . ?
C4 C5 C6 C1 0.4(2) . . . . ?
C4 C5 C6 S1 174.94(12) . . . . ?
O1 C1 C6 C5 -178.19(14) . . . . ?
C2 C1 C6 C5 0.8(2) . . . . ?
O1 C1 C6 S1 7.0(2) . . . . ?
C2 C1 C6 S1 -174.04(12) . . . . ?
C20 S1 C6 C5 87.49(14) . . . . ?
V1 S1 C6 C5 -177.89(13) . . . . ?
C20 S1 C6 C1 -97.63(13) . . . . ?
V1 S1 C6 C1 -3.01(12) . . . . ?
C3 C2 C7 C8 -116.55(19) . . . . ?
C1 C2 C7 C8 62.8(2) . . . . ?
C3 C2 C7 C10 2.8(3) . . . . ?
C1 C2 C7 C10 -177.90(17) . . . . ?
C3 C2 C7 C9 122.18(19) . . . . ?
C1 C2 C7 C9 -58.5(2) . . . . ?
C5 C4 C11 C13 -115.69(18) . . . . ?
C3 C4 C11 C13 64.2(2) . . . . ?
C5 C4 C11 C12 122.57(19) . . . . ?
C3 C4 C11 C12 -57.5(2) . . . . ?
C5 C4 C11 C14 3.8(2) . . . . ?
C3 C4 C11 C14 -176.32(16) . . . . ?
V1 O2 C15 C20 9.7(2) . . . . ?
V1 O2 C15 C16 -171.09(11) . . . . ?
O2 C15 C16 C17 -177.50(15) . . . . ?
C20 C15 C16 C17 1.7(2) . . . . ?
O2 C15 C16 C21 3.0(2) . . . . ?
C20 C15 C16 C21 -177.82(15) . . . . ?
C15 C16 C17 C18 -0.5(3) . . . . ?
C21 C16 C17 C18 178.97(16) . . . . ?
C16 C17 C18 C19 -1.4(3) . . . . ?
C16 C17 C18 C25 179.89(16) . . . . ?
C17 C18 C19 C20 2.2(2) . . . . ?
C25 C18 C19 C20 -179.17(15) . . . . ?
C18 C19 C20 C15 -1.0(2) . . . . ?
C18 C19 C20 S1 -178.31(12) . . . . ?
O2 C15 C20 C19 178.22(14) . . . . ?
C16 C15 C20 C19 -1.0(2) . . . . ?
O2 C15 C20 S1 -4.4(2) . . . . ?
C16 C15 C20 S1 176.40(12) . . . . ?
C6 S1 C20 C19 -86.97(14) . . . . ?
V1 S1 C20 C19 176.70(13) . . . . ?
C6 S1 C20 C15 95.62(13) . . . . ?
V1 S1 C20 C15 -0.71(12) . . . . ?
C17 C16 C21 C24 -0.6(3) . . . . ?
C15 C16 C21 C24 178.94(17) . . . . ?
C17 C16 C21 C23 -119.74(18) . . . . ?
C15 C16 C21 C23 59.7(2) . . . . ?
C17 C16 C21 C22 119.47(18) . . . . ?
C15 C16 C21 C22 -61.0(2) . . . . ?
C19 C18 C25 C26 -110.6(2) . . . . ?
C17 C18 C25 C26 68.1(2) . . . . ?
C19 C18 C25 C27 128.57(19) . . . . ?
C17 C18 C25 C27 -52.8(2) . . . . ?
C19 C18 C25 C28 9.5(2) . . . . ?
C17 C18 C25 C28 -171.88(17) . . . . ?
