#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:00:32 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179088 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/50/4305032.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_4305032
loop_
_publ_author_name
'Pabitra Baran Chatterjee'
'Subhajit Bhattacharya'
'Anandalok Audhya'
'Ki-Young Choi'
'Akira Endo'
'Muktimoy Chaudhury'
_publ_section_title
;
Coordination Asymmetry in Divanadium(V) Compounds Containing a V2O3 Core:
Synthesis, Characterization, and Redox Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4891
_journal_page_last               4902
_journal_paper_doi               10.1021/ic800208w
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C25 H22 N4 O6 S2 V2'
_chemical_formula_weight         640.47
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                107.3840(10)
_cell_angle_beta                 101.890(2)
_cell_angle_gamma                97.5190(10)
_cell_formula_units_Z            2
_cell_length_a                   9.9337(8)
_cell_length_b                   10.6502(9)
_cell_length_c                   13.4951(11)
_cell_measurement_reflns_used    5392
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.3195
_cell_measurement_theta_min      2.3345
_cell_volume                     1304.67(19)
_computing_cell_refinement       'SMART (Brucker, 1999)'
_computing_data_collection       'SMART (Brucker, 1999)'
_computing_data_reduction        'SAINT-plus (bruker, 1999)'
_computing_molecular_graphics    'Ortep-3 for windows(Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD dffractometer'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_av_sigmaI/netI    0.0370
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17705
_diffrn_reflns_theta_full        28.36
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    0.926
_exptl_absorpt_correction_T_max  0.8366
_exptl_absorpt_correction_T_min  0.6684
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             652
_exptl_crystal_size_max          0.308
_exptl_crystal_size_mid          0.213
_exptl_crystal_size_min          0.192
_refine_diff_density_max         0.532
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         6457
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0358
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0459P)²+0.4951P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0843
_refine_ls_wR_factor_ref         0.0983
_reflns_number_gt                4726
_reflns_number_total             6457
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800208w-file004_3.cif
_cod_data_source_block           MC4
_cod_database_code               4305032
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_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 0.88037(4) 0.73319(4) 0.64790(3) 0.02561(10) Uani 1 1 d . . .
V2 V 0.67876(4) 0.58964(4) 0.81294(3) 0.02424(10) Uani 1 1 d . . .
S1 S 0.69335(6) 0.82215(5) 0.89692(5) 0.03034(14) Uani 1 1 d . . .
S2 S 0.62589(7) 0.95884(6) 1.09803(5) 0.03712(15) Uani 1 1 d . . .
O1 O 0.98743(18) 0.81480(17) 0.60496(14) 0.0388(4) Uani 1 1 d . . .
O2 O 0.77510(15) 0.86276(15) 0.68180(13) 0.0291(3) Uani 1 1 d . . .
O3 O 0.77932(18) 0.60116(16) 0.52478(13) 0.0332(4) Uani 1 1 d . . .
O4 O 0.79173(18) 0.55241(17) 0.89736(14) 0.0399(4) Uani 1 1 d . . .
O5 O 0.55566(16) 0.43225(15) 0.71225(13) 0.0318(4) Uani 1 1 d . . .
O6 O 0.75879(16) 0.63293(15) 0.72683(13) 0.0314(4) Uani 1 1 d . . .
N1 N 1.00640(18) 0.82279(18) 0.80448(15) 0.0276(4) Uani 1 1 d . . .
N2 N 1.00211(19) 0.59089(19) 0.66720(15) 0.0295(4) Uani 1 1 d . . .
N3 N 0.50979(19) 0.59428(18) 0.89277(15) 0.0273(4) Uani 1 1 d . . .
N4 N 0.5160(2) 0.70403(19) 0.98463(15) 0.0313(4) Uani 1 1 d . . .
C1 C 0.8233(2) 0.9938(2) 0.73615(18) 0.0273(5) Uani 1 1 d . . .
C2 C 0.7520(3) 1.0872(2) 0.7077(2) 0.0328(5) Uani 1 1 d . . .
H2 H 0.6755 1.0585 0.6476 0.039 Uiso 1 1 calc R . .
C3 C 0.7942(3) 1.2222(3) 0.7680(2) 0.0396(6) Uani 1 1 d . . .
H3 H 0.7467 1.2839 0.7476 0.047 Uiso 1 1 calc R . .
C4 C 0.9070(3) 1.2669(2) 0.8592(2) 0.0406(6) Uani 1 1 d . . .
H4 H 0.9339 1.3578 0.9000 0.049 Uiso 1 1 calc R . .
C5 C 0.9785(3) 1.1762(2) 0.8885(2) 0.0362(6) Uani 1 1 d . . .
H5 H 1.0532 1.2060 0.9499 0.043 Uiso 1 1 calc R . .
C6 C 0.9397(2) 1.0387(2) 0.82680(18) 0.0290(5) Uani 1 1 d . . .
C7 C 1.0177(2) 0.9468(2) 0.86090(19) 0.0300(5) Uani 1 1 d . . .
H7 H 1.0807 0.9796 0.9286 0.036 Uiso 1 1 calc R . .
C8 C 1.0917(2) 0.7380(2) 0.8469(2) 0.0341(5) Uani 1 1 d . . .
H8A H 1.0373 0.6833 0.8768 0.041 Uiso 1 1 calc R . .
H8B H 1.1743 0.7932 0.9027 0.041 Uiso 1 1 calc R . .
C9 C 1.1335(2) 0.6501(3) 0.7522(2) 0.0380(6) Uani 1 1 d . . .
H9A H 1.1999 0.7033 0.7293 0.046 Uiso 1 1 calc R . .
H9B H 1.1762 0.5805 0.7707 0.046 Uiso 1 1 calc R . .
C10 C 0.9627(3) 0.4631(2) 0.62204(19) 0.0326(5) Uani 1 1 d . . .
H10 H 1.0238 0.4099 0.6406 0.039 Uiso 1 1 calc R . .
C11 C 0.8303(2) 0.3963(2) 0.54460(18) 0.0295(5) Uani 1 1 d . . .
C12 C 0.7899(3) 0.2555(2) 0.5108(2) 0.0357(5) Uani 1 1 d . . .
H12 H 0.8501 0.2064 0.5373 0.043 Uiso 1 1 calc R . .
C13 C 0.6624(3) 0.1894(3) 0.4388(2) 0.0408(6) Uani 1 1 d . . .
H13 H 0.6364 0.0963 0.4172 0.049 Uiso 1 1 calc R . .
C14 C 0.5729(3) 0.2625(3) 0.3986(2) 0.0391(6) Uani 1 1 d . . .
H14 H 0.4861 0.2177 0.3509 0.047 Uiso 1 1 calc R . .
C15 C 0.6104(3) 0.4004(2) 0.42818(19) 0.0354(5) Uani 1 1 d . . .
H15 H 0.5503 0.4482 0.3998 0.043 Uiso 1 1 calc R . .
C16 C 0.7399(3) 0.4677(2) 0.50136(18) 0.0297(5) Uani 1 1 d . . .
C17 C 0.4387(2) 0.3500(2) 0.70428(18) 0.0274(5) Uani 1 1 d . . .
C18 C 0.3851(3) 0.2353(2) 0.6123(2) 0.0363(5) Uani 1 1 d . . .
H18 H 0.4331 0.2169 0.5591 0.044 Uiso 1 1 calc R . .
C19 C 0.2619(3) 0.1498(2) 0.6004(2) 0.0404(6) Uani 1 1 d . . .
H19 H 0.2268 0.0752 0.5382 0.048 Uiso 1 1 calc R . .
C20 C 0.1888(3) 0.1727(3) 0.6795(2) 0.0448(7) Uani 1 1 d . . .
H20 H 0.1066 0.1132 0.6712 0.054 Uiso 1 1 calc R . .
C21 C 0.2398(3) 0.2845(3) 0.7701(2) 0.0389(6) Uani 1 1 d . . .
H21 H 0.1916 0.3002 0.8234 0.047 Uiso 1 1 calc R . .
C22 C 0.3641(2) 0.3761(2) 0.78369(19) 0.0294(5) Uani 1 1 d . . .
C23 C 0.4051(2) 0.4969(2) 0.87507(19) 0.0299(5) Uani 1 1 d . . .
H23 H 0.3527 0.5063 0.9256 0.036 Uiso 1 1 calc R . .
C24 C 0.6003(2) 0.8104(2) 0.99068(18) 0.0286(5) Uani 1 1 d . . .
C25 C 0.4939(3) 0.9180(3) 1.1619(2) 0.0406(6) Uani 1 1 d . . .
H25A H 0.4979 0.9937 1.2235 0.061 Uiso 1 1 calc R . .
H25B H 0.5099 0.8424 1.1842 0.061 Uiso 1 1 calc R . .
H25C H 0.4029 0.8957 1.1122 0.061 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'
N N 0.0061 0.0033 '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
O1 V1 O3 101.68(9) . . ?
O1 V1 O2 96.96(8) . . ?
O3 V1 O2 108.24(7) . . ?
O1 V1 N1 90.62(8) . . ?
O3 V1 N1 158.97(7) . . ?
O2 V1 N1 86.80(7) . . ?
O1 V1 N2 96.03(8) . . ?
O3 V1 N2 84.99(7) . . ?
O2 V1 N2 159.08(7) . . ?
N1 V1 N2 76.73(7) . . ?
O1 V1 O6 171.89(8) . . ?
O3 V1 O6 85.50(7) . . ?
O2 V1 O6 84.22(7) . . ?
N1 V1 O6 81.41(7) . . ?
N2 V1 O6 80.69(7) . . ?
O4 V2 O6 108.54(9) . . ?
O4 V2 O5 110.51(8) . . ?
O6 V2 O5 96.96(7) . . ?
O4 V2 N3 98.49(8) . . ?
O6 V2 N3 150.97(8) . . ?
O5 V2 N3 82.91(7) . . ?
O4 V2 S1 103.54(7) . . ?
O6 V2 S1 86.72(6) . . ?
O5 V2 S1 142.38(6) . . ?
N3 V2 S1 76.62(5) . . ?
C24 S1 V2 98.07(8) . . ?
C24 S2 C25 101.87(12) . . ?
C1 O2 V1 127.07(14) . . ?
C16 O3 V1 131.60(15) . . ?
C17 O5 V2 138.65(15) . . ?
V2 O6 V1 166.20(9) . . ?
C7 N1 C8 120.4(2) . . ?
C7 N1 V1 123.55(16) . . ?
C8 N1 V1 115.95(14) . . ?
C10 N2 C9 120.9(2) . . ?
C10 N2 V1 125.67(16) . . ?
C9 N2 V1 112.81(15) . . ?
C23 N3 N4 111.42(18) . . ?
C23 N3 V2 127.19(16) . . ?
N4 N3 V2 120.76(13) . . ?
C24 N4 N3 111.85(18) . . ?
O2 C1 C2 119.7(2) . . ?
O2 C1 C6 120.9(2) . . ?
C2 C1 C6 119.2(2) . . ?
C3 C2 C1 120.4(2) . . ?
C2 C3 C4 120.6(2) . . ?
C5 C4 C3 119.8(2) . . ?
C4 C5 C6 120.6(2) . . ?
C5 C6 C1 119.3(2) . . ?
C5 C6 C7 118.8(2) . . ?
C1 C6 C7 121.9(2) . . ?
N1 C7 C6 124.9(2) . . ?
N1 C8 C9 105.8(2) . . ?
N2 C9 C8 105.17(19) . . ?
N2 C10 C11 124.5(2) . . ?
C16 C11 C12 118.6(2) . . ?
C16 C11 C10 121.7(2) . . ?
C12 C11 C10 119.7(2) . . ?
C13 C12 C11 120.8(2) . . ?
C12 C13 C14 119.6(2) . . ?
C15 C14 C13 121.1(2) . . ?
C14 C15 C16 119.3(2) . . ?
O3 C16 C11 120.5(2) . . ?
O3 C16 C15 118.9(2) . . ?
C11 C16 C15 120.5(2) . . ?
O5 C17 C18 119.1(2) . . ?
O5 C17 C22 122.1(2) . . ?
C18 C17 C22 118.8(2) . . ?
C19 C18 C17 120.5(2) . . ?
C18 C19 C20 121.3(2) . . ?
C21 C20 C19 119.0(2) . . ?
C20 C21 C22 121.1(3) . . ?
C17 C22 C21 119.2(2) . . ?
C17 C22 C23 122.1(2) . . ?
C21 C22 C23 118.5(2) . . ?
N3 C23 C22 125.0(2) . . ?
N4 C24 S1 125.19(18) . . ?
N4 C24 S2 120.15(17) . . ?
S1 C24 S2 114.65(13) . . ?
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 V1 9.9337(10) 1_655 ?
V1 V1 6.4348(8) 2_766 ?
V1 V2 9.4710(10) 2_767 ?
V1 V2 3.7921(7) 1_555 ?
V2 V2 9.9337(10) 1_455 ?
V2 V2 7.2886(8) 2_667 ?
V1 O1 1.5923(17) . ?
V1 O3 1.8146(16) . ?
V1 O2 1.8451(15) . ?
V1 N1 2.0821(19) . ?
V1 N2 2.1007(19) . ?
V1 O6 2.1461(16) . ?
V2 O4 1.6044(17) . ?
V2 O6 1.6733(16) . ?
V2 O5 1.8892(16) . ?
V2 N3 2.1715(19) . ?
V2 S1 2.3662(7) . ?
S1 C24 1.737(2) . ?
S2 C24 1.743(2) . ?
S2 C25 1.787(3) . ?
O2 C1 1.336(3) . ?
O3 C16 1.345(3) . ?
O5 C17 1.325(3) . ?
N1 C7 1.289(3) . ?
N1 C8 1.473(3) . ?
N2 C10 1.282(3) . ?
N2 C9 1.467(3) . ?
N3 C23 1.296(3) . ?
N3 N4 1.411(3) . ?
N4 C24 1.289(3) . ?
C1 C2 1.392(3) . ?
C1 C6 1.409(3) . ?
C2 C3 1.382(3) . ?
C3 C4 1.392(4) . ?
C4 C5 1.373(4) . ?
C5 C6 1.406(3) . ?
C6 C7 1.446(3) . ?
C8 C9 1.513(3) . ?
C10 C11 1.439(3) . ?
C11 C16 1.398(3) . ?
C11 C12 1.405(3) . ?
C12 C13 1.377(4) . ?
C13 C14 1.388(4) . ?
C14 C15 1.378(3) . ?
C15 C16 1.399(3) . ?
C17 C18 1.402(3) . ?
C17 C22 1.407(3) . ?
C18 C19 1.375(3) . ?
C19 C20 1.392(4) . ?
C20 C21 1.373(4) . ?
C21 C22 1.412(3) . ?
C22 C23 1.432(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
O4 V2 S1 C24 -76.36(11) . . . . ?
O6 V2 S1 C24 175.36(10) . . . . ?
O5 V2 S1 C24 78.21(12) . . . . ?
N3 V2 S1 C24 19.32(9) . . . . ?
O1 V1 O2 C1 -46.88(19) . . . . ?
O3 V1 O2 C1 -151.65(17) . . . . ?
N1 V1 O2 C1 43.36(18) . . . . ?
N2 V1 O2 C1 81.1(3) . . . . ?
O6 V1 O2 C1 125.04(18) . . . . ?
O1 V1 O3 C16 133.5(2) . . . . ?
O2 V1 O3 C16 -125.03(19) . . . . ?
N1 V1 O3 C16 8.9(3) . . . . ?
N2 V1 O3 C16 38.4(2) . . . . ?
O6 V1 O3 C16 -42.6(2) . . . . ?
O4 V2 O5 C17 84.3(2) . . . . ?
O6 V2 O5 C17 -162.9(2) . . . . ?
N3 V2 O5 C17 -12.2(2) . . . . ?
S1 V2 O5 C17 -69.3(2) . . . . ?
O4 V2 O6 V1 -78.1(4) . . . . ?
O5 V2 O6 V1 167.5(4) . . . . ?
N3 V2 O6 V1 79.6(5) . . . . ?
S1 V2 O6 V1 25.1(4) . . . . ?
O1 V1 O6 V2 43.2(8) . . . . ?
O3 V1 O6 V2 -164.4(4) . . . . ?
O2 V1 O6 V2 -55.5(4) . . . . ?
N1 V1 O6 V2 32.1(4) . . . . ?
N2 V1 O6 V2 109.9(4) . . . . ?
O1 V1 N1 C7 72.33(19) . . . . ?
O3 V1 N1 C7 -161.3(2) . . . . ?
O2 V1 N1 C7 -24.61(18) . . . . ?
N2 V1 N1 C7 168.38(19) . . . . ?
O6 V1 N1 C7 -109.24(18) . . . . ?
O1 V1 N1 C8 -103.86(16) . . . . ?
O3 V1 N1 C8 22.5(3) . . . . ?
O2 V1 N1 C8 159.21(16) . . . . ?
N2 V1 N1 C8 -7.81(15) . . . . ?
O6 V1 N1 C8 74.58(15) . . . . ?
O1 V1 N2 C10 -122.2(2) . . . . ?
O3 V1 N2 C10 -20.9(2) . . . . ?
O2 V1 N2 C10 109.7(2) . . . . ?
N1 V1 N2 C10 148.6(2) . . . . ?
O6 V1 N2 C10 65.3(2) . . . . ?
O1 V1 N2 C9 66.70(17) . . . . ?
O3 V1 N2 C9 167.95(17) . . . . ?
O2 V1 N2 C9 -61.4(3) . . . . ?
N1 V1 N2 C9 -22.51(16) . . . . ?
O6 V1 N2 C9 -105.81(16) . . . . ?
O4 V2 N3 C23 -94.2(2) . . . . ?
O6 V2 N3 C23 107.1(2) . . . . ?
O5 V2 N3 C23 15.57(19) . . . . ?
S1 V2 N3 C23 163.8(2) . . . . ?
O4 V2 N3 N4 75.91(16) . . . . ?
O6 V2 N3 N4 -82.7(2) . . . . ?
O5 V2 N3 N4 -174.30(16) . . . . ?
S1 V2 N3 N4 -26.08(14) . . . . ?
C23 N3 N4 C24 -166.8(2) . . . . ?
V2 N3 N4 C24 21.6(2) . . . . ?
V1 O2 C1 C2 143.96(18) . . . . ?
V1 O2 C1 C6 -40.5(3) . . . . ?
O2 C1 C2 C3 175.1(2) . . . . ?
C6 C1 C2 C3 -0.5(3) . . . . ?
C1 C2 C3 C4 -1.0(4) . . . . ?
C2 C3 C4 C5 1.0(4) . . . . ?
C3 C4 C5 C6 0.7(4) . . . . ?
C4 C5 C6 C1 -2.2(3) . . . . ?
C4 C5 C6 C7 -179.8(2) . . . . ?
O2 C1 C6 C5 -173.4(2) . . . . ?
C2 C1 C6 C5 2.1(3) . . . . ?
O2 C1 C6 C7 4.1(3) . . . . ?
C2 C1 C6 C7 179.7(2) . . . . ?
C8 N1 C7 C6 179.7(2) . . . . ?
V1 N1 C7 C6 3.7(3) . . . . ?
C5 C6 C7 N1 -169.8(2) . . . . ?
C1 C6 C7 N1 12.6(4) . . . . ?
C7 N1 C8 C9 -141.7(2) . . . . ?
V1 N1 C8 C9 34.6(2) . . . . ?
C10 N2 C9 C8 -124.7(2) . . . . ?
V1 N2 C9 C8 46.9(2) . . . . ?
N1 C8 C9 N2 -50.4(2) . . . . ?
C9 N2 C10 C11 174.7(2) . . . . ?
V1 N2 C10 C11 4.2(3) . . . . ?
N2 C10 C11 C16 8.5(4) . . . . ?
N2 C10 C11 C12 -171.7(2) . . . . ?
C16 C11 C12 C13 -1.7(4) . . . . ?
C10 C11 C12 C13 178.4(2) . . . . ?
C11 C12 C13 C14 0.4(4) . . . . ?
C12 C13 C14 C15 1.1(4) . . . . ?
C13 C14 C15 C16 -1.1(4) . . . . ?
V1 O3 C16 C11 -37.5(3) . . . . ?
V1 O3 C16 C15 146.16(19) . . . . ?
C12 C11 C16 O3 -174.6(2) . . . . ?
C10 C11 C16 O3 5.3(3) . . . . ?
C12 C11 C16 C15 1.7(3) . . . . ?
C10 C11 C16 C15 -178.4(2) . . . . ?
C14 C15 C16 O3 176.0(2) . . . . ?
C14 C15 C16 C11 -0.3(4) . . . . ?
V2 O5 C17 C18 -176.32(17) . . . . ?
V2 O5 C17 C22 5.7(4) . . . . ?
O5 C17 C18 C19 -178.3(2) . . . . ?
C22 C17 C18 C19 -0.2(4) . . . . ?
C17 C18 C19 C20 -1.3(4) . . . . ?
C18 C19 C20 C21 1.3(4) . . . . ?
C19 C20 C21 C22 0.3(4) . . . . ?
O5 C17 C22 C21 179.8(2) . . . . ?
C18 C17 C22 C21 1.7(3) . . . . ?
O5 C17 C22 C23 3.7(3) . . . . ?
C18 C17 C22 C23 -174.3(2) . . . . ?
C20 C21 C22 C17 -1.8(4) . . . . ?
C20 C21 C22 C23 174.4(2) . . . . ?
N4 N3 C23 C22 175.0(2) . . . . ?
V2 N3 C23 C22 -14.1(3) . . . . ?
C17 C22 C23 N3 2.0(4) . . . . ?
C21 C22 C23 N3 -174.1(2) . . . . ?
N3 N4 C24 S1 1.5(3) . . . . ?
N3 N4 C24 S2 -179.65(15) . . . . ?
V2 S1 C24 N4 -19.1(2) . . . . ?
V2 S1 C24 S2 162.03(11) . . . . ?
C25 S2 C24 N4 -8.8(2) . . . . ?
C25 S2 C24 S1 170.09(14) . . . . ?
