#------------------------------------------------------------------------------
#$Date: 2025-02-21 10:25:04 +0200 (Fri, 21 Feb 2025) $
#$Revision: 297825 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/35/08/4350836.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_4350836
loop_
_publ_author_name
'Satabdi Roy'
'Michael Böhme'
'Subhashree P. Dash'
'Monalisa Mohanty'
'Axel Buchholz'
'Winfried Plass'
'Sudarshana Majumder'
'Senthilguru Kulanthaivel'
'Indranil Banerjee'
'Hans Reuter'
'Werner Kaminsky'
'Rupam Dinda'
_publ_contact_author             'Rupam Dinda'
_publ_contact_author_email       rupamdinda@nitrkl.ac.in
_publ_section_title
;
 Anionic Dinuclear Oxidovanadium(IV) Complexes with Azo Functionalized
 Tridentate Ligands and μ-Ethoxido Bridge Leading to an Unsymmetric
 Twisted Arrangement: Synthesis, X-ray Structure, Magnetic Properties, and
 Cytotoxicity
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   10
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5767
_journal_page_last               5781
_journal_paper_doi               10.1021/acs.inorgchem.8b00035
_journal_volume                  57
_journal_year                    2018
_chemical_formula_moiety         'C36 H23 Br2 N4 O9 V2, C6 H16 N'
_chemical_formula_sum            'C42 H39 Br2 N5 O9 V2'
_chemical_formula_weight         1019.48
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2013-10-24T13:30:18-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                93.516(2)
_cell_angle_beta                 107.485(3)
_cell_angle_gamma                95.750(2)
_cell_formula_units_Z            2
_cell_length_a                   11.0675(5)
_cell_length_b                   12.2101(6)
_cell_length_c                   16.9540(8)
_cell_measurement_reflns_used    448
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      3
_cell_volume                     2164.12(18)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       KappaCCD
_computing_data_reduction        'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'maXus, Zortep'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0630
_diffrn_reflns_av_unetI/netI     0.1172
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16045
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.2
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.338
_exptl_absorpt_correction_T_max  0.6521
_exptl_absorpt_correction_T_min  0.3877
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   HKL2008
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1028
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.677
_refine_diff_density_min         -0.653
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     586
_refine_ls_number_reflns         7824
_refine_ls_number_restraints     57
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.1419
_refine_ls_R_factor_gt           0.059
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0674P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1207
_refine_ls_wR_factor_ref         0.1535
_reflns_number_gt                3968
_reflns_number_total             7824
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            SA-4.cif
_cod_data_source_block           shelxs97
_cod_depositor_comments
'removed _chemical_name_systematic and _chemical_name_common'
_cod_database_code               4350836
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
C1 C 0.4274(5) 0.3120(4) 0.5453(3) 0.0357(14) Uani 1 1 d . B .
C2 C 0.3681(6) 0.3811(5) 0.4862(3) 0.0446(15) Uani 1 1 d . . .
H2 H 0.3025 0.4181 0.4941 0.053 Uiso 1 1 calc R . .
C3 C 0.4061(6) 0.3948(5) 0.4163(3) 0.0474(16) Uani 1 1 d . . .
H3 H 0.366 0.4402 0.3771 0.057 Uiso 1 1 calc R . .
C4 C 0.5038(6) 0.3404(5) 0.4057(3) 0.0454(16) Uani 1 1 d . . .
C5 C 0.5568(6) 0.2665(5) 0.4610(3) 0.0484(16) Uani 1 1 d . . .
H5 H 0.617 0.2249 0.4502 0.058 Uiso 1 1 calc R . .
C6 C 0.5225(5) 0.2534(5) 0.5308(3) 0.0381(14) Uani 1 1 d . . .
C7 C 0.5916(6) 0.1739(5) 0.5880(3) 0.0434(15) Uani 1 1 d . B .
C8 C 0.3109(6) 0.3567(5) 0.7633(3) 0.0410(14) Uani 1 1 d . B .
C9 C 0.2510(6) 0.3813(5) 0.8240(3) 0.0501(17) Uani 1 1 d . . .
H9 H 0.2991 0.3893 0.8799 0.06 Uiso 1 1 calc R . .
C10 C 0.1260(6) 0.3934(5) 0.8029(4) 0.0551(17) Uani 1 1 d . . .
H10 H 0.0899 0.4076 0.8449 0.066 Uiso 1 1 calc R . .
C11 C 0.0468(6) 0.3853(5) 0.7185(4) 0.0439(15) Uani 1 1 d . . .
C12 C -0.0822(6) 0.4019(5) 0.6958(4) 0.0567(18) Uani 1 1 d . . .
H12 H -0.119 0.4175 0.7372 0.068 Uiso 1 1 calc R . .
C13 C -0.1547(6) 0.3956(6) 0.6150(4) 0.0571(18) Uani 1 1 d . . .
H13 H -0.2401 0.407 0.6012 0.069 Uiso 1 1 calc R . .
C14 C -0.1001(6) 0.3722(6) 0.5537(4) 0.063(2) Uani 1 1 d . . .
H14 H -0.1499 0.3674 0.4983 0.076 Uiso 1 1 calc R . .
C15 C 0.0263(6) 0.3557(6) 0.5725(4) 0.0549(18) Uani 1 1 d . . .
H15 H 0.0612 0.3413 0.53 0.066 Uiso 1 1 calc R . .
C16 C 0.1024(6) 0.3606(5) 0.6554(3) 0.0427(15) Uani 1 1 d . . .
C17 C 0.2372(5) 0.3454(5) 0.6787(3) 0.0389(14) Uani 1 1 d . . .
C18 C 0.3130(5) -0.0168(4) 0.8412(3) 0.0357(14) Uani 1 1 d . B .
C19 C 0.2644(6) -0.1031(5) 0.8773(3) 0.0503(17) Uani 1 1 d . . .
H19 H 0.2751 -0.0961 0.934 0.06 Uiso 1 1 calc R . .
C20 C 0.2008(6) -0.1989(5) 0.8296(4) 0.0546(17) Uani 1 1 d . . .
H20 H 0.1697 -0.2571 0.8538 0.065 Uiso 1 1 calc R . .
C21 C 0.1836(6) -0.2074(5) 0.7448(4) 0.0511(16) Uani 1 1 d . . .
C22 C 0.2339(6) -0.1243(5) 0.7090(3) 0.0428(15) Uani 1 1 d . . .
H22 H 0.2222 -0.1318 0.6522 0.051 Uiso 1 1 calc R . .
C23 C 0.3022(5) -0.0291(5) 0.7567(3) 0.0399(14) Uani 1 1 d . B .
C24 C 0.3511(6) 0.0600(5) 0.7140(3) 0.0474(16) Uani 1 1 d . . .
C25 C 0.4737(6) 0.2698(5) 1.0099(3) 0.0467(16) Uani 1 1 d . B .
C26 C 0.5036(7) 0.3667(5) 1.0673(3) 0.0571(18) Uani 1 1 d . . .
H26 H 0.5787 0.4134 1.0748 0.068 Uiso 1 1 calc R . .
C27 C 0.4244(7) 0.3912(6) 1.1105(4) 0.0607(19) Uani 1 1 d . . .
H27 H 0.4451 0.4562 1.1459 0.073 Uiso 1 1 calc R . .
C28 C 0.3100(7) 0.3218(6) 1.1045(3) 0.0534(18) Uani 1 1 d . . .
C29 C 0.2327(8) 0.3481(7) 1.1522(4) 0.067(2) Uani 1 1 d . . .
H29 H 0.2557 0.412 1.1888 0.081 Uiso 1 1 calc R . .
C30 C 0.1233(8) 0.2810(7) 1.1459(4) 0.074(2) Uani 1 1 d . . .
H30 H 0.0727 0.2986 1.1787 0.089 Uiso 1 1 calc R . .
C31 C 0.0876(7) 0.1858(6) 1.0902(4) 0.069(2) Uani 1 1 d . . .
H31 H 0.0127 0.1402 1.0855 0.083 Uiso 1 1 calc R . .
C32 C 0.1617(7) 0.1595(6) 1.0427(4) 0.0571(18) Uani 1 1 d . . .
H32 H 0.137 0.0958 1.0058 0.069 Uiso 1 1 calc R . .
C33 C 0.2751(6) 0.2267(5) 1.0483(3) 0.0475(16) Uani 1 1 d . . .
C34 C 0.3578(6) 0.2019(5) 0.9993(3) 0.0442(16) Uani 1 1 d . . .
N5 N 0.7998(10) 0.0060(7) 0.6777(6) 0.0652(18) Uani 0.791(8) 1 d PDU A 1
H5A H 0.7338 0.0261 0.6368 0.078 Uiso 0.791(8) 1 calc PR A 1
C35 C 0.9018(12) 0.1046(9) 0.7002(7) 0.090(3) Uani 0.791(8) 1 d PDU A 1
H35A H 0.9259 0.1206 0.6512 0.109 Uiso 0.791(8) 1 calc PR A 1
H35B H 0.8665 0.1684 0.717 0.109 Uiso 0.791(8) 1 calc PR A 1
C36 C 1.0170(14) 0.0886(10) 0.7674(11) 0.120(6) Uani 0.791(8) 1 d PDU A 1
H36A H 1.0767 0.1547 0.7796 0.18 Uiso 0.791(8) 1 calc PR A 1
H36B H 1.0553 0.028 0.7502 0.18 Uiso 0.791(8) 1 calc PR A 1
H36C H 0.9941 0.0725 0.8161 0.18 Uiso 0.791(8) 1 calc PR A 1
C37 C 0.7480(10) -0.0144(8) 0.7496(5) 0.077(2) Uani 0.791(8) 1 d PDU A 1
H37A H 0.8117 -0.0449 0.7924 0.092 Uiso 0.791(8) 1 calc PR A 1
H37B H 0.7341 0.0559 0.7732 0.092 Uiso 0.791(8) 1 calc PR A 1
C38 C 0.6291(17) -0.0891(17) 0.7264(18) 0.106(3) Uani 0.791(8) 1 d PDU A 1
H38A H 0.602 -0.0986 0.7746 0.159 Uiso 0.791(8) 1 calc PR A 1
H38B H 0.6423 -0.1594 0.704 0.159 Uiso 0.791(8) 1 calc PR A 1
H38C H 0.5646 -0.0584 0.6853 0.159 Uiso 0.791(8) 1 calc PR A 1
C39 C 0.8327(12) -0.0969(9) 0.6425(6) 0.093(3) Uani 0.791(8) 1 d PDU A 1
H39A H 0.7614 -0.1545 0.6328 0.111 Uiso 0.791(8) 1 calc PR A 1
H39B H 0.9053 -0.1202 0.6833 0.111 Uiso 0.791(8) 1 calc PR A 1
C40 C 0.8642(14) -0.0869(11) 0.5630(7) 0.116(5) Uani 0.791(8) 1 d PDU A 1
H40A H 0.8836 -0.1569 0.5442 0.173 Uiso 0.791(8) 1 calc PR A 1
H40B H 0.9368 -0.0321 0.5723 0.173 Uiso 0.791(8) 1 calc PR A 1
H40C H 0.7924 -0.0654 0.5216 0.173 Uiso 0.791(8) 1 calc PR A 1
N5B N 0.818(4) -0.003(3) 0.658(2) 0.0652(18) Uani 0.209(8) 1 d PD A 2
H5B H 0.7518 0.0279 0.6243 0.078 Uiso 0.209(8) 1 calc PR A 2
C35B C 0.896(4) 0.086(3) 0.726(3) 0.090(3) Uani 0.209(8) 1 d PD A 2
H35C H 0.9252 0.1482 0.7008 0.109 Uiso 0.209(8) 1 calc PR A 2
H35D H 0.842 0.111 0.7571 0.109 Uiso 0.209(8) 1 calc PR A 2
C36B C 1.007(6) 0.044(4) 0.783(5) 0.120(6) Uani 0.209(8) 1 d PD A 2
H36D H 1.0452 0.098 0.8299 0.18 Uiso 0.209(8) 1 calc PR A 2
H36E H 1.0683 0.0322 0.7545 0.18 Uiso 0.209(8) 1 calc PR A 2
H36F H 0.9798 -0.0238 0.8014 0.18 Uiso 0.209(8) 1 calc PR A 2
C37B C 0.762(3) -0.100(3) 0.693(2) 0.077(2) Uani 0.209(8) 1 d PD A 2
H37C H 0.7363 -0.1631 0.6508 0.092 Uiso 0.209(8) 1 calc PR A 2
H37D H 0.8276 -0.1206 0.7399 0.092 Uiso 0.209(8) 1 calc PR A 2
C38B C 0.651(7) -0.078(7) 0.719(7) 0.106(3) Uani 0.209(8) 1 d PD A 2
H38D H 0.6221 -0.1413 0.7419 0.159 Uiso 0.209(8) 1 calc PR A 2
H38E H 0.5842 -0.0613 0.6721 0.159 Uiso 0.209(8) 1 calc PR A 2
H38F H 0.6758 -0.0155 0.7605 0.159 Uiso 0.209(8) 1 calc PR A 2
C39B C 0.892(4) -0.045(3) 0.604(3) 0.093(3) Uani 0.209(8) 1 d PD A 2
H39C H 0.9675 -0.071 0.6404 0.111 Uiso 0.209(8) 1 calc PR A 2
H39D H 0.8407 -0.1083 0.5685 0.111 Uiso 0.209(8) 1 calc PR A 2
C40B C 0.934(4) 0.031(3) 0.552(2) 0.116(5) Uani 0.209(8) 1 d PD A 2
H40D H 1.0111 0.0115 0.5441 0.173 Uiso 0.209(8) 1 calc PR A 2
H40E H 0.9488 0.1053 0.579 0.173 Uiso 0.209(8) 1 calc PR A 2
H40F H 0.8687 0.0275 0.4996 0.173 Uiso 0.209(8) 1 calc PR A 2
C41 C 0.7522(10) 0.3341(11) 0.8913(7) 0.064(4) Uani 0.638(13) 1 d PDU B 1
H41A H 0.7213 0.3711 0.9323 0.077 Uiso 0.638(13) 1 calc PR B 1
H41B H 0.7771 0.3894 0.8585 0.077 Uiso 0.638(13) 1 calc PR B 1
C42 C 0.8640(13) 0.2785(15) 0.9336(11) 0.133(7) Uani 0.638(13) 1 d PDU B 1
H42A H 0.9298 0.3323 0.9696 0.2 Uiso 0.638(13) 1 calc PR B 1
H42B H 0.8957 0.2438 0.8928 0.2 Uiso 0.638(13) 1 calc PR B 1
H42C H 0.8389 0.2236 0.9657 0.2 Uiso 0.638(13) 1 calc PR B 1
C41B C 0.7871(15) 0.2795(18) 0.8796(12) 0.063(6) Uani 0.362(13) 1 d PDU B 2
H41C H 0.8297 0.2992 0.8392 0.076 Uiso 0.362(13) 1 calc PR B 2
H41D H 0.8205 0.2145 0.9037 0.076 Uiso 0.362(13) 1 calc PR B 2
C42B C 0.816(2) 0.372(2) 0.9459(15) 0.105(9) Uani 0.362(13) 1 d PDU B 2
H42D H 0.9069 0.3885 0.9703 0.158 Uiso 0.362(13) 1 calc PR B 2
H42E H 0.7785 0.351 0.9879 0.158 Uiso 0.362(13) 1 calc PR B 2
H42F H 0.7816 0.4359 0.9226 0.158 Uiso 0.362(13) 1 calc PR B 2
O9 O 0.6521(4) 0.2532(3) 0.8380(2) 0.0457(10) Uani 1 1 d DU . .
N1 N 0.3959(4) 0.3096(4) 0.6212(3) 0.0376(11) Uani 1 1 d . . .
N2 N 0.2808(4) 0.3282(4) 0.6128(3) 0.0386(11) Uani 1 1 d . B .
N3 N 0.3733(5) 0.0839(4) 0.8917(2) 0.0442(13) Uani 1 1 d . . .
N4 N 0.3136(5) 0.1099(4) 0.9438(3) 0.0439(12) Uani 1 1 d . B .
O1 O 0.6083(4) 0.1892(3) 0.6659(2) 0.0476(11) Uani 1 1 d . . .
O2 O 0.6355(5) 0.0997(4) 0.5571(2) 0.0691(15) Uani 1 1 d . . .
O3 O 0.4325(4) 0.3478(3) 0.7899(2) 0.0453(10) Uani 1 1 d . . .
O4 O 0.6315(4) 0.4096(3) 0.7241(2) 0.0462(10) Uani 1 1 d . . .
O5 O 0.4499(4) 0.1314(3) 0.7589(2) 0.0459(10) Uani 1 1 d . B .
O6B O 0.268(10) 0.071(6) 0.644(4) 0.064(7) Uani 0.21(12) 1 d P C 2
O6 O 0.312(5) 0.0634(15) 0.6389(9) 0.064(7) Uani 0.79(12) 1 d P C 1
O7 O 0.5529(4) 0.2520(4) 0.9695(2) 0.0564(12) Uani 1 1 d . . .
O8 O 0.6270(4) 0.0511(4) 0.9082(2) 0.0581(12) Uani 1 1 d . . .
Br1 Br 0.56948(8) 0.36754(7) 0.31742(4) 0.0707(3) Uani 1 1 d . . .
Br2 Br 0.08495(8) -0.33462(6) 0.67862(5) 0.0757(3) Uani 1 1 d . . .
V1 V 0.54596(9) 0.29905(8) 0.72873(5) 0.0393(3) Uani 1 1 d . B .
V2 V 0.54342(10) 0.14773(9) 0.87781(5) 0.0439(3) Uani 1 1 d . B .
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 0 '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 0.006 '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'
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
C2 C1 C6 118.9(5) . .
C2 C1 N1 119.1(5) . .
C6 C1 N1 121.8(4) . .
C3 C2 C1 120.7(5) . .
C3 C2 H2 119.7 . .
C1 C2 H2 119.7 . .
C4 C3 C2 119.2(5) . .
C4 C3 H3 120.4 . .
C2 C3 H3 120.4 . .
C3 C4 C5 120.2(5) . .
C3 C4 Br1 120.6(4) . .
C5 C4 Br1 119.2(4) . .
C6 C5 C4 121.3(5) . .
C6 C5 H5 119.3 . .
C4 C5 H5 119.3 . .
C5 C6 C1 119.4(5) . .
C5 C6 C7 116.1(5) . .
C1 C6 C7 124.4(5) . .
O2 C7 O1 122.7(5) . .
O2 C7 C6 117.5(5) . .
O1 C7 C6 119.7(5) . .
O3 C8 C17 124.3(5) . .
O3 C8 C9 117.0(5) . .
C17 C8 C9 118.7(5) . .
C10 C9 C8 121.6(5) . .
C10 C9 H9 119.2 . .
C8 C9 H9 119.2 . .
C9 C10 C11 122.4(6) . .
C9 C10 H10 118.8 . .
C11 C10 H10 118.8 . .
C12 C11 C16 119.1(5) . .
C12 C11 C10 122.9(6) . .
C16 C11 C10 118.0(5) . .
C13 C12 C11 121.6(6) . .
C13 C12 H12 119.2 . .
C11 C12 H12 119.2 . .
C12 C13 C14 119.1(6) . .
C12 C13 H13 120.4 . .
C14 C13 H13 120.4 . .
C15 C14 C13 121.6(6) . .
C15 C14 H14 119.2 . .
C13 C14 H14 119.2 . .
C14 C15 C16 120.1(6) . .
C14 C15 H15 119.9 . .
C16 C15 H15 119.9 . .
C15 C16 C11 118.4(5) . .
C15 C16 C17 122.3(5) . .
C11 C16 C17 119.3(5) . .
N2 C17 C8 126.3(5) . .
N2 C17 C16 113.6(5) . .
C8 C17 C16 119.9(5) . .
C19 C18 C23 119.9(5) . .
C19 C18 N3 119.1(5) . .
C23 C18 N3 121.0(5) . .
C20 C19 C18 120.4(5) . .
C20 C19 H19 119.8 . .
C18 C19 H19 119.8 . .
C19 C20 C21 119.2(6) . .
C19 C20 H20 120.4 . .
C21 C20 H20 120.4 . .
C22 C21 C20 120.9(6) . .
C22 C21 Br2 120.3(5) . .
C20 C21 Br2 118.8(5) . .
C21 C22 C23 120.5(5) . .
C21 C22 H22 119.7 . .
C23 C22 H22 119.7 . .
C22 C23 C18 118.8(5) . .
C22 C23 C24 118.2(5) . .
C18 C23 C24 122.7(5) . .
O6 C24 O6B 24(3) . .
O6 C24 O5 119.1(16) . .
O6B C24 O5 128(3) . .
O6 C24 C23 122.6(13) . .
O6B C24 C23 111(4) . .
O5 C24 C23 117.9(5) . .
O7 C25 C34 124.4(5) . .
O7 C25 C26 117.6(6) . .
C34 C25 C26 117.9(6) . .
C27 C26 C25 120.7(7) . .
C27 C26 H26 119.6 . .
C25 C26 H26 119.6 . .
C26 C27 C28 122.8(6) . .
C26 C27 H27 118.6 . .
C28 C27 H27 118.6 . .
C29 C28 C33 120.1(7) . .
C29 C28 C27 121.1(6) . .
C33 C28 C27 118.8(6) . .
C30 C29 C28 120.6(7) . .
C30 C29 H29 119.7 . .
C28 C29 H29 119.7 . .
C29 C30 C31 119.8(7) . .
C29 C30 H30 120.1 . .
C31 C30 H30 120.1 . .
C32 C31 C30 120.2(8) . .
C32 C31 H31 119.9 . .
C30 C31 H31 119.9 . .
C31 C32 C33 121.2(6) . .
C31 C32 H32 119.4 . .
C33 C32 H32 119.4 . .
C28 C33 C32 118.1(6) . .
C28 C33 C34 118.7(6) . .
C32 C33 C34 123.2(6) . .
N4 C34 C25 124.5(6) . .
N4 C34 C33 114.5(6) . .
C25 C34 C33 120.9(5) . .
C39 N5 C35 116.4(9) . .
C39 N5 C37 111.9(8) . .
C35 N5 C37 110.9(8) . .
C39 N5 H5A 105.6 . .
C35 N5 H5A 105.6 . .
C37 N5 H5A 105.6 . .
C36 C35 N5 113.7(9) . .
C36 C35 H35A 108.8 . .
N5 C35 H35A 108.8 . .
C36 C35 H35B 108.8 . .
N5 C35 H35B 108.8 . .
H35A C35 H35B 107.7 . .
C35 C36 H36A 109.5 . .
C35 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C35 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C38 C37 N5 113.8(12) . .
C38 C37 H37A 108.8 . .
N5 C37 H37A 108.8 . .
C38 C37 H37B 108.8 . .
N5 C37 H37B 108.8 . .
H37A C37 H37B 107.7 . .
C37 C38 H38A 109.5 . .
C37 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C37 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
N5 C39 C40 114.7(10) . .
N5 C39 H39A 108.6 . .
C40 C39 H39A 108.6 . .
N5 C39 H39B 108.6 . .
C40 C39 H39B 108.6 . .
H39A C39 H39B 107.6 . .
C39 C40 H40A 109.5 . .
C39 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C39 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C39B N5B C35B 113(2) . .
C39B N5B C37B 109(2) . .
C35B N5B C37B 112(2) . .
C39B N5B H5B 107.7 . .
C35B N5B H5B 107.7 . .
C37B N5B H5B 107.7 . .
C36B C35B N5B 112(3) . .
C36B C35B H35C 109.2 . .
N5B C35B H35C 109.2 . .
C36B C35B H35D 109.2 . .
N5B C35B H35D 109.2 . .
H35C C35B H35D 107.9 . .
C35B C36B H36D 109.5 . .
C35B C36B H36E 109.5 . .
H36D C36B H36E 109.5 . .
C35B C36B H36F 109.5 . .
H36D C36B H36F 109.5 . .
H36E C36B H36F 109.5 . .
C38B C37B N5B 114(3) . .
C38B C37B H37C 108.9 . .
N5B C37B H37C 108.9 . .
C38B C37B H37D 108.9 . .
N5B C37B H37D 108.9 . .
H37C C37B H37D 107.7 . .
C37B C38B H38D 109.5 . .
C37B C38B H38E 109.5 . .
H38D C38B H38E 109.5 . .
C37B C38B H38F 109.5 . .
H38D C38B H38F 109.5 . .
H38E C38B H38F 109.5 . .
C40B C39B N5B 118(2) . .
C40B C39B H39C 107.9 . .
N5B C39B H39C 107.9 . .
C40B C39B H39D 107.9 . .
N5B C39B H39D 107.9 . .
H39C C39B H39D 107.2 . .
C39B C40B H40D 109.5 . .
C39B C40B H40E 109.5 . .
H40D C40B H40E 109.5 . .
C39B C40B H40F 109.5 . .
H40D C40B H40F 109.5 . .
H40E C40B H40F 109.5 . .
O9 C41 C42 109.6(10) . .
O9 C41 H41A 109.7 . .
C42 C41 H41A 109.7 . .
O9 C41 H41B 109.7 . .
C42 C41 H41B 109.7 . .
H41A C41 H41B 108.2 . .
C41 C42 H42A 109.5 . .
C41 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C41 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
O9 C41B C42B 112.4(16) . .
O9 C41B H41C 109.1 . .
C42B C41B H41C 109.1 . .
O9 C41B H41D 109.1 . .
C42B C41B H41D 109.1 . .
H41C C41B H41D 107.9 . .
C41B C42B H42D 109.5 . .
C41B C42B H42E 109.5 . .
H42D C42B H42E 109.5 . .
C41B C42B H42F 109.5 . .
H42D C42B H42F 109.5 . .
H42E C42B H42F 109.5 . .
C41B O9 C41 34.1(8) . .
C41B O9 V2 122.2(10) . .
C41 O9 V2 124.4(6) . .
C41B O9 V1 129.2(10) . .
C41 O9 V1 117.6(6) . .
V2 O9 V1 108.30(17) . .
N2 N1 C1 112.9(4) . .
N2 N1 V1 129.9(3) . .
C1 N1 V1 116.5(3) . .
N1 N2 C17 122.4(4) . .
N4 N3 C18 111.4(5) . .
N4 N3 V2 132.6(4) . .
C18 N3 V2 115.6(4) . .
N3 N4 C34 120.6(5) . .
C7 O1 V1 130.0(3) . .
C8 O3 V1 129.8(3) . .
C24 O5 V2 131.2(4) . .
C24 O5 V1 131.9(3) . .
V2 O5 V1 96.03(16) . .
C25 O7 V2 132.5(4) . .
O4 V1 O1 101.8(2) . .
O4 V1 O3 104.12(19) . .
O1 V1 O3 154.01(18) . .
O4 V1 O9 99.86(17) . .
O1 V1 O9 91.55(15) . .
O3 V1 O9 86.07(15) . .
O4 V1 N1 97.16(18) . .
O1 V1 N1 88.66(16) . .
O3 V1 N1 86.13(16) . .
O9 V1 N1 162.56(18) . .
O4 V1 O5 169.18(16) . .
O1 V1 O5 78.47(16) . .
O3 V1 O5 76.48(16) . .
O9 V1 O5 69.34(15) . .
N1 V1 O5 93.66(16) . .
O8 V2 O7 110.90(19) . .
O8 V2 O5 114.40(19) . .
O7 V2 O5 134.64(17) . .
O8 V2 O9 105.3(2) . .
O7 V2 O9 90.92(18) . .
O5 V2 O9 79.68(16) . .
O8 V2 N3 100.3(2) . .
O7 V2 N3 84.86(19) . .
O5 V2 N3 85.01(17) . .
O9 V2 N3 153.84(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.401(7) .
C1 C6 1.402(7) .
C1 N1 1.433(6) .
C2 C3 1.385(8) .
C2 H2 0.93 .
C3 C4 1.374(8) .
C3 H3 0.93 .
C4 C5 1.385(7) .
C4 Br1 1.883(6) .
C5 C6 1.361(8) .
C5 H5 0.93 .
C6 C7 1.512(7) .
C7 O2 1.230(6) .
C7 O1 1.275(6) .
C8 O3 1.302(6) .
C8 C17 1.411(7) .
C8 C9 1.416(8) .
C9 C10 1.347(8) .
C9 H9 0.93 .
C10 C11 1.428(8) .
C10 H10 0.93 .
C11 C12 1.401(8) .
C11 C16 1.416(8) .
C12 C13 1.356(8) .
C12 H12 0.93 .
C13 C14 1.380(9) .
C13 H13 0.93 .
C14 C15 1.377(8) .
C14 H14 0.93 .
C15 C16 1.399(8) .
C15 H15 0.93 .
C16 C17 1.458(8) .
C17 N2 1.358(7) .
C18 C19 1.392(8) .
C18 C23 1.399(7) .
C18 N3 1.433(7) .
C19 C20 1.376(8) .
C19 H19 0.93 .
C20 C21 1.387(8) .
C20 H20 0.93 .
C21 C22 1.369(9) .
C21 Br2 1.890(6) .
C22 C23 1.385(8) .
C22 H22 0.93 .
C23 C24 1.488(8) .
C24 O6 1.219(14) .
C24 O6B 1.29(6) .
C24 O5 1.328(7) .
C25 O7 1.291(7) .
C25 C34 1.412(9) .
C25 C26 1.430(8) .
C26 C27 1.345(9) .
C26 H26 0.93 .
C27 C28 1.423(10) .
C27 H27 0.93 .
C28 C29 1.389(9) .
C28 C33 1.399(8) .
C29 C30 1.365(11) .
C29 H29 0.93 .
C30 C31 1.396(10) .
C30 H30 0.93 .
C31 C32 1.357(9) .
C31 H31 0.93 .
C32 C33 1.404(9) .
C32 H32 0.93 .
C33 C34 1.450(8) .
C34 N4 1.367(7) .
N5 C39 1.483(12) .
N5 C35 1.511(11) .
N5 C37 1.518(12) .
N5 H5A 0.91 .
C35 C36 1.471(11) .
C35 H35A 0.97 .
C35 H35B 0.97 .
C36 H36A 0.96 .
C36 H36B 0.96 .
C36 H36C 0.96 .
C37 C38 1.457(16) .
C37 H37A 0.97 .
C37 H37B 0.97 .
C38 H38A 0.96 .
C38 H38B 0.96 .
C38 H38C 0.96 .
C39 C40 1.499(13) .
C39 H39A 0.97 .
C39 H39B 0.97 .
C40 H40A 0.96 .
C40 H40B 0.96 .
C40 H40C 0.96 .
N5B C39B 1.49(2) .
N5B C35B 1.52(2) .
N5B C37B 1.52(2) .
N5B H5B 0.91 .
C35B C36B 1.473(18) .
C35B H35C 0.97 .
C35B H35D 0.97 .
C36B H36D 0.96 .
C36B H36E 0.96 .
C36B H36F 0.96 .
C37B C38B 1.467(19) .
C37B H37C 0.97 .
C37B H37D 0.97 .
C38B H38D 0.96 .
C38B H38E 0.96 .
C38B H38F 0.96 .
C39B C40B 1.453(19) .
C39B H39C 0.97 .
C39B H39D 0.97 .
C40B H40D 0.96 .
C40B H40E 0.96 .
C40B H40F 0.96 .
C41 O9 1.446(10) .
C41 C42 1.483(14) .
C41 H41A 0.97 .
C41 H41B 0.97 .
C42 H42A 0.96 .
C42 H42B 0.96 .
C42 H42C 0.96 .
C41B O9 1.441(15) .
C41B C42B 1.481(18) .
C41B H41C 0.97 .
C41B H41D 0.97 .
C42B H42D 0.96 .
C42B H42E 0.96 .
C42B H42F 0.96 .
O9 V2 1.961(4) .
O9 V1 2.019(3) .
N1 N2 1.284(6) .
N1 V1 2.086(4) .
N3 N4 1.295(6) .
N3 V2 2.051(5) .
O1 V1 1.966(4) .
O3 V1 1.966(4) .
O4 V1 1.590(4) .
O5 V2 1.958(3) .
O5 V1 2.367(4) .
O7 V2 1.918(4) .
O8 V2 1.587(4) .
