#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:00:32 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179088 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/50/4305030.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_4305030
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 H20 Br N3 O8 V2'
_chemical_formula_weight         672.23
_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                98.5640(10)
_cell_angle_beta                 106.7520(10)
_cell_angle_gamma                96.4370(10)
_cell_formula_units_Z            2
_cell_length_a                   10.1977(4)
_cell_length_b                   10.7622(5)
_cell_length_c                   12.2746(5)
_cell_measurement_reflns_used    6287
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.103
_cell_measurement_theta_min      2.2915
_cell_volume                     1258.37(9)
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0239
_diffrn_reflns_av_sigmaI/netI    0.0289
_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       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17469
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    2.387
_exptl_absorpt_correction_T_max  0.7765
_exptl_absorpt_correction_T_min  0.7446
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.774
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.147
_exptl_crystal_size_mid          0.106
_exptl_crystal_size_min          0.106
_refine_diff_density_max         0.394
_refine_diff_density_min         -0.351
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         6250
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0293
_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)+(0.0420P)²+0.4277P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0736
_refine_ls_wR_factor_ref         0.0813
_reflns_number_gt                4940
_reflns_number_total             6250
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800208w-file004_1.cif
_cod_data_source_block           MC2
_cod_database_code               4305030
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 0.19766(4) 0.34635(3) 0.13413(3) 0.02819(9) Uani 1 1 d . . .
V2 V 0.15311(3) 0.19779(3) 0.38272(3) 0.02810(9) Uani 1 1 d . . .
Br1 Br -0.38585(2) -0.39933(2) 0.14110(2) 0.04157(8) Uani 1 1 d . . .
O1 O 0.17615(18) 0.42044(16) 0.02909(14) 0.0435(4) Uani 1 1 d . . .
O2 O 0.06901(14) 0.20369(14) 0.06259(13) 0.0323(3) Uani 1 1 d . . .
O3 O 0.36792(15) 0.30082(14) 0.14898(13) 0.0351(3) Uani 1 1 d . . .
O4 O 0.08667(18) 0.29618(17) 0.45529(14) 0.0456(4) Uani 1 1 d . . .
O5 O -0.01266(16) 0.10587(14) 0.26926(14) 0.0384(4) Uani 1 1 d . . .
O6 O 0.20781(15) 0.26737(14) 0.28912(13) 0.0346(3) Uani 1 1 d . . .
O7 O 0.33940(17) 0.21843(16) 0.49159(16) 0.0502(5) Uani 1 1 d . . .
O8 O 0.51162(17) 0.14607(18) 0.60807(16) 0.0532(5) Uani 1 1 d . . .
N1 N 0.03838(18) 0.42254(16) 0.18097(15) 0.0307(4) Uani 1 1 d . . .
N2 N 0.30420(18) 0.50519(16) 0.26335(16) 0.0319(4) Uani 1 1 d . . .
N3 N 0.16215(17) 0.01690(16) 0.43597(14) 0.0284(4) Uani 1 1 d . . .
C1 C -0.0646(2) 0.1919(2) 0.00036(17) 0.0297(4) Uani 1 1 d . . .
C2 C -0.1255(2) 0.0858(2) -0.08877(19) 0.0366(5) Uani 1 1 d . . .
H2 H -0.0724 0.0256 -0.1065 0.044 Uiso 1 1 calc R . .
C3 C -0.2649(2) 0.0710(3) -0.1501(2) 0.0428(6) Uani 1 1 d . . .
H3 H -0.3048 0.0013 -0.2101 0.051 Uiso 1 1 calc R . .
C4 C -0.3463(2) 0.1591(3) -0.1234(2) 0.0461(6) Uani 1 1 d . . .
H4 H -0.4397 0.1487 -0.1658 0.055 Uiso 1 1 calc R . .
C5 C -0.2881(2) 0.2610(3) -0.0343(2) 0.0419(5) Uani 1 1 d . . .
H5 H -0.3435 0.3182 -0.0152 0.050 Uiso 1 1 calc R . .
C6 C -0.1461(2) 0.2808(2) 0.02875(18) 0.0316(4) Uani 1 1 d . . .
C7 C -0.0903(2) 0.3872(2) 0.12436(19) 0.0327(5) Uani 1 1 d . . .
H7 H -0.1529 0.4337 0.1466 0.039 Uiso 1 1 calc R . .
C8 C 0.0816(2) 0.5278(2) 0.2811(2) 0.0384(5) Uani 1 1 d . . .
H8A H 0.0951 0.4950 0.3524 0.046 Uiso 1 1 calc R . .
H8B H 0.0114 0.5824 0.2755 0.046 Uiso 1 1 calc R . .
C9 C 0.2170(3) 0.6019(2) 0.2801(2) 0.0414(5) Uani 1 1 d . . .
H9A H 0.2007 0.6491 0.2174 0.050 Uiso 1 1 calc R . .
H9B H 0.2610 0.6612 0.3529 0.050 Uiso 1 1 calc R . .
C10 C 0.4287(2) 0.5185(2) 0.3312(2) 0.0361(5) Uani 1 1 d . . .
H10 H 0.4606 0.5911 0.3891 0.043 Uiso 1 1 calc R . .
C11 C 0.5237(2) 0.4293(2) 0.32466(19) 0.0340(5) Uani 1 1 d . . .
C12 C 0.6572(3) 0.4552(2) 0.4043(2) 0.0433(6) Uani 1 1 d . . .
H12 H 0.6804 0.5254 0.4644 0.052 Uiso 1 1 calc R . .
C13 C 0.7549(3) 0.3794(3) 0.3958(2) 0.0473(6) Uani 1 1 d . . .
H13 H 0.8436 0.3986 0.4490 0.057 Uiso 1 1 calc R . .
C14 C 0.7195(3) 0.2734(3) 0.3066(2) 0.0439(6) Uani 1 1 d . . .
H14 H 0.7850 0.2212 0.3009 0.053 Uiso 1 1 calc R . .
C15 C 0.5885(2) 0.2448(2) 0.2265(2) 0.0395(5) Uani 1 1 d . . .
H15 H 0.5658 0.1731 0.1679 0.047 Uiso 1 1 calc R . .
C16 C 0.4902(2) 0.3234(2) 0.23335(18) 0.0323(4) Uani 1 1 d . . .
C17 C -0.0930(2) -0.00466(19) 0.24596(18) 0.0288(4) Uani 1 1 d . . .
C18 C -0.2141(2) -0.0300(2) 0.15008(18) 0.0327(5) Uani 1 1 d . . .
H18 H -0.2372 0.0327 0.1068 0.039 Uiso 1 1 calc R . .
C19 C -0.2988(2) -0.1466(2) 0.11958(18) 0.0330(5) Uani 1 1 d . . .
H19 H -0.3772 -0.1634 0.0546 0.040 Uiso 1 1 calc R . .
C20 C -0.2666(2) -0.2393(2) 0.18650(19) 0.0315(4) Uani 1 1 d . . .
C21 C -0.1511(2) -0.21792(19) 0.28107(18) 0.0297(4) Uani 1 1 d . . .
H21 H -0.1322 -0.2806 0.3254 0.036 Uiso 1 1 calc R . .
C22 C -0.0603(2) -0.10050(19) 0.31158(17) 0.0279(4) Uani 1 1 d . . .
C23 C 0.0689(2) -0.0837(2) 0.40301(18) 0.0295(4) Uani 1 1 d . . .
H23 H 0.0866 -0.1510 0.4416 0.035 Uiso 1 1 calc R . .
C24 C 0.2924(2) 0.0109(2) 0.5260(2) 0.0383(5) Uani 1 1 d . . .
H24A H 0.3327 -0.0615 0.5011 0.046 Uiso 1 1 calc R . .
H24B H 0.2736 0.0005 0.5975 0.046 Uiso 1 1 calc R . .
C25 C 0.3920(2) 0.1326(2) 0.54558(19) 0.0371(5) Uani 1 1 d . . .
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'
V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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 102.61(8) . . ?
O1 V1 O2 99.08(8) . . ?
O3 V1 O2 107.00(7) . . ?
O1 V1 N1 90.76(8) . . ?
O3 V1 N1 159.18(7) . . ?
O2 V1 N1 86.18(7) . . ?
O1 V1 N2 95.70(8) . . ?
O3 V1 N2 85.75(7) . . ?
O2 V1 N2 157.71(7) . . ?
N1 V1 N2 77.00(7) . . ?
O1 V1 O6 170.41(7) . . ?
O3 V1 O6 85.40(7) . . ?
O2 V1 O6 83.34(6) . . ?
N1 V1 O6 80.11(6) . . ?
N2 V1 O6 79.48(6) . . ?
O4 V2 O6 109.84(9) . . ?
O4 V2 O5 99.44(8) . . ?
O6 V2 O5 94.19(7) . . ?
O4 V2 O7 99.84(9) . . ?
O6 V2 O7 93.20(8) . . ?
O5 V2 O7 155.60(7) . . ?
O4 V2 N3 114.59(8) . . ?
O6 V2 N3 135.42(7) . . ?
O5 V2 N3 82.29(6) . . ?
O7 V2 N3 76.16(7) . . ?
C1 O2 V1 130.19(13) . . ?
C16 O3 V1 135.40(14) . . ?
C17 O5 V2 139.13(14) . . ?
V2 O6 V1 158.76(9) . . ?
C25 O7 V2 125.86(15) . . ?
C7 N1 C8 120.07(18) . . ?
C7 N1 V1 123.79(15) . . ?
C8 N1 V1 116.03(14) . . ?
C10 N2 C9 119.85(19) . . ?
C10 N2 V1 126.47(15) . . ?
C9 N2 V1 113.41(14) . . ?
C23 N3 C24 116.67(18) . . ?
C23 N3 V2 128.93(14) . . ?
C24 N3 V2 114.36(13) . . ?
O2 C1 C2 119.64(19) . . ?
O2 C1 C6 120.30(19) . . ?
C2 C1 C6 119.94(19) . . ?
C3 C2 C1 119.7(2) . . ?
C2 C3 C4 120.9(2) . . ?
C5 C4 C3 119.7(2) . . ?
C4 C5 C6 121.2(2) . . ?
C1 C6 C5 118.6(2) . . ?
C1 C6 C7 122.03(19) . . ?
C5 C6 C7 119.3(2) . . ?
N1 C7 C6 125.2(2) . . ?
N1 C8 C9 106.99(18) . . ?
N2 C9 C8 105.29(17) . . ?
N2 C10 C11 125.0(2) . . ?
C12 C11 C16 118.7(2) . . ?
C12 C11 C10 119.3(2) . . ?
C16 C11 C10 121.7(2) . . ?
C13 C12 C11 121.5(2) . . ?
C12 C13 C14 119.2(2) . . ?
C15 C14 C13 120.8(2) . . ?
C14 C15 C16 120.1(2) . . ?
O3 C16 C15 119.2(2) . . ?
O3 C16 C11 121.0(2) . . ?
C15 C16 C11 119.6(2) . . ?
O5 C17 C18 118.70(19) . . ?
O5 C17 C22 122.37(18) . . ?
C18 C17 C22 118.90(18) . . ?
C19 C18 C17 120.8(2) . . ?
C18 C19 C20 119.7(2) . . ?
C21 C20 C19 121.38(19) . . ?
C21 C20 Br1 120.22(16) . . ?
C19 C20 Br1 118.38(16) . . ?
C20 C21 C22 119.84(19) . . ?
C21 C22 C17 119.39(18) . . ?
C21 C22 C23 119.59(19) . . ?
C17 C22 C23 120.85(18) . . ?
N3 C23 C22 125.39(19) . . ?
N3 C24 C25 108.67(18) . . ?
O8 C25 O7 124.2(2) . . ?
O8 C25 C24 121.3(2) . . ?
O7 C25 C24 114.49(19) . . ?
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 9.1839(6) 2_555 ?
V1 V1 6.4821(6) 2_556 ?
V1 V2 9.7267(7) 1_455 ?
V1 V2 3.7633(5) 1_555 ?
V2 V2 9.1808(7) 2_666 ?
V2 V2 6.0508(6) 2_565 ?
V1 O1 1.5903(16) . ?
V1 O3 1.8228(15) . ?
V1 O2 1.8255(15) . ?
V1 N1 2.0828(17) . ?
V1 N2 2.0979(18) . ?
V1 O6 2.1772(15) . ?
V2 O4 1.6130(17) . ?
V2 O6 1.6504(15) . ?
V2 O5 1.9062(15) . ?
V2 O7 1.9488(16) . ?
V2 N3 2.1472(17) . ?
Br1 C20 1.900(2) . ?
O2 C1 1.337(2) . ?
O3 C16 1.341(3) . ?
O5 C17 1.309(2) . ?
O7 C25 1.292(3) . ?
O8 C25 1.219(3) . ?
N1 C7 1.278(3) . ?
N1 C8 1.466(3) . ?
N2 C10 1.281(3) . ?
N2 C9 1.471(3) . ?
N3 C23 1.287(3) . ?
N3 C24 1.478(3) . ?
C1 C2 1.401(3) . ?
C1 C6 1.405(3) . ?
C2 C3 1.382(3) . ?
C3 C4 1.391(4) . ?
C4 C5 1.369(4) . ?
C5 C6 1.407(3) . ?
C6 C7 1.442(3) . ?
C8 C9 1.519(3) . ?
C10 C11 1.448(3) . ?
C11 C12 1.398(3) . ?
C11 C16 1.408(3) . ?
C12 C13 1.373(4) . ?
C13 C14 1.392(4) . ?
C14 C15 1.381(3) . ?
C15 C16 1.395(3) . ?
C17 C18 1.405(3) . ?
C17 C22 1.412(3) . ?
C18 C19 1.375(3) . ?
C19 C20 1.393(3) . ?
C20 C21 1.364(3) . ?
C21 C22 1.411(3) . ?
C22 C23 1.436(3) . ?
C24 C25 1.507(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
O1 V1 O2 C1 -50.09(18) . . . . ?
O3 V1 O2 C1 -156.35(17) . . . . ?
N1 V1 O2 C1 40.07(17) . . . . ?
N2 V1 O2 C1 80.9(3) . . . . ?
O6 V1 O2 C1 120.55(17) . . . . ?
O1 V1 O3 C16 120.3(2) . . . . ?
O2 V1 O3 C16 -136.00(19) . . . . ?
N1 V1 O3 C16 -8.5(3) . . . . ?
N2 V1 O3 C16 25.4(2) . . . . ?
O6 V1 O3 C16 -54.4(2) . . . . ?
O4 V2 O5 C17 -104.2(2) . . . . ?
O6 V2 O5 C17 144.9(2) . . . . ?
O7 V2 O5 C17 37.6(3) . . . . ?
N3 V2 O5 C17 9.6(2) . . . . ?
O4 V2 O6 V1 -75.2(3) . . . . ?
O5 V2 O6 V1 26.4(3) . . . . ?
O7 V2 O6 V1 -176.9(3) . . . . ?
N3 V2 O6 V1 109.7(3) . . . . ?
O1 V1 O6 V2 62.7(6) . . . . ?
O3 V1 O6 V2 -150.3(3) . . . . ?
O2 V1 O6 V2 -42.5(3) . . . . ?
N1 V1 O6 V2 44.7(3) . . . . ?
N2 V1 O6 V2 123.2(3) . . . . ?
O4 V2 O7 C25 113.6(2) . . . . ?
O6 V2 O7 C25 -135.6(2) . . . . ?
O5 V2 O7 C25 -28.1(3) . . . . ?
N3 V2 O7 C25 0.5(2) . . . . ?
O1 V1 N1 C7 73.44(18) . . . . ?
O3 V1 N1 C7 -156.08(19) . . . . ?
O2 V1 N1 C7 -25.61(17) . . . . ?
N2 V1 N1 C7 169.12(18) . . . . ?
O6 V1 N1 C7 -109.51(17) . . . . ?
O1 V1 N1 C8 -102.79(16) . . . . ?
O3 V1 N1 C8 27.7(3) . . . . ?
O2 V1 N1 C8 158.16(15) . . . . ?
N2 V1 N1 C8 -7.11(15) . . . . ?
O6 V1 N1 C8 74.26(15) . . . . ?
O1 V1 N2 C10 -118.36(19) . . . . ?
O3 V1 N2 C10 -16.09(18) . . . . ?
O2 V1 N2 C10 110.2(2) . . . . ?
N1 V1 N2 C10 152.18(19) . . . . ?
O6 V1 N2 C10 70.02(18) . . . . ?
O1 V1 N2 C9 67.59(16) . . . . ?
O3 V1 N2 C9 169.86(15) . . . . ?
O2 V1 N2 C9 -63.9(2) . . . . ?
N1 V1 N2 C9 -21.87(15) . . . . ?
O6 V1 N2 C9 -104.04(15) . . . . ?
O4 V2 N3 C23 86.72(19) . . . . ?
O6 V2 N3 C23 -98.32(19) . . . . ?
O5 V2 N3 C23 -10.17(18) . . . . ?
O7 V2 N3 C23 -178.65(19) . . . . ?
O4 V2 N3 C24 -90.84(16) . . . . ?
O6 V2 N3 C24 84.11(17) . . . . ?
O5 V2 N3 C24 172.26(15) . . . . ?
O7 V2 N3 C24 3.79(15) . . . . ?
V1 O2 C1 C2 149.75(16) . . . . ?
V1 O2 C1 C6 -34.3(3) . . . . ?
O2 C1 C2 C3 177.5(2) . . . . ?
C6 C1 C2 C3 1.6(3) . . . . ?
C1 C2 C3 C4 -1.0(4) . . . . ?
C2 C3 C4 C5 -0.7(4) . . . . ?
C3 C4 C5 C6 2.0(4) . . . . ?
O2 C1 C6 C5 -176.25(19) . . . . ?
C2 C1 C6 C5 -0.4(3) . . . . ?
O2 C1 C6 C7 0.2(3) . . . . ?
C2 C1 C6 C7 176.1(2) . . . . ?
C4 C5 C6 C1 -1.4(3) . . . . ?
C4 C5 C6 C7 -178.0(2) . . . . ?
C8 N1 C7 C6 -176.4(2) . . . . ?
V1 N1 C7 C6 7.6(3) . . . . ?
C1 C6 C7 N1 10.7(3) . . . . ?
C5 C6 C7 N1 -172.9(2) . . . . ?
C7 N1 C8 C9 -143.5(2) . . . . ?
V1 N1 C8 C9 32.8(2) . . . . ?
C10 N2 C9 C8 -129.7(2) . . . . ?
V1 N2 C9 C8 44.7(2) . . . . ?
N1 C8 C9 N2 -48.0(2) . . . . ?
C9 N2 C10 C11 179.0(2) . . . . ?
V1 N2 C10 C11 5.3(3) . . . . ?
N2 C10 C11 C12 -179.9(2) . . . . ?
N2 C10 C11 C16 6.4(3) . . . . ?
C16 C11 C12 C13 -0.6(4) . . . . ?
C10 C11 C12 C13 -174.4(2) . . . . ?
C11 C12 C13 C14 -0.8(4) . . . . ?
C12 C13 C14 C15 0.7(4) . . . . ?
C13 C14 C15 C16 0.8(4) . . . . ?
V1 O3 C16 C15 162.08(17) . . . . ?
V1 O3 C16 C11 -21.7(3) . . . . ?
C14 C15 C16 O3 174.0(2) . . . . ?
C14 C15 C16 C11 -2.2(3) . . . . ?
C12 C11 C16 O3 -174.1(2) . . . . ?
C10 C11 C16 O3 -0.4(3) . . . . ?
C12 C11 C16 C15 2.1(3) . . . . ?
C10 C11 C16 C15 175.7(2) . . . . ?
V2 O5 C17 C18 177.24(17) . . . . ?
V2 O5 C17 C22 -4.7(3) . . . . ?
O5 C17 C18 C19 177.5(2) . . . . ?
C22 C17 C18 C19 -0.7(3) . . . . ?
C17 C18 C19 C20 2.0(3) . . . . ?
C18 C19 C20 C21 -1.1(3) . . . . ?
C18 C19 C20 Br1 -179.74(16) . . . . ?
C19 C20 C21 C22 -1.0(3) . . . . ?
Br1 C20 C21 C22 177.57(15) . . . . ?
C20 C21 C22 C17 2.3(3) . . . . ?
C20 C21 C22 C23 -172.99(19) . . . . ?
O5 C17 C22 C21 -179.52(19) . . . . ?
C18 C17 C22 C21 -1.4(3) . . . . ?
O5 C17 C22 C23 -4.3(3) . . . . ?
C18 C17 C22 C23 173.79(19) . . . . ?
C24 N3 C23 C22 -175.5(2) . . . . ?
V2 N3 C23 C22 7.0(3) . . . . ?
C21 C22 C23 N3 177.5(2) . . . . ?
C17 C22 C23 N3 2.3(3) . . . . ?
C23 N3 C24 C25 175.41(19) . . . . ?
V2 N3 C24 C25 -6.7(2) . . . . ?
V2 O7 C25 O8 175.59(19) . . . . ?
V2 O7 C25 C24 -4.6(3) . . . . ?
N3 C24 C25 O8 -173.1(2) . . . . ?
N3 C24 C25 O7 7.1(3) . . . . ?
