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#$Date: 2022-06-13 10:41:43 +0300 (Mon, 13 Jun 2022) $
#$Revision: 275985 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/53/8105390.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_8105390
loop_
_publ_author_name
'Bonitatibus, Peter J.'
'Armstrong, William H.'
'Reiss, Guido J.'
_publ_section_title
;
 Preparation and crystal structure of a non-symmetrical vanadium(II)
 dimer:
 tri-μ2-bromido-(hydrogen-tris(3-isopropyl-4-bromopyrazol-1-yl)borato-κ3
 N,N′,N′′)-tris(tetrahydrofuran-\kO)divanadium(II) --
 tetrahydrofuran (1/1), C34H57BBr6N6O4V2
;
_journal_issue                   5
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              1101
_journal_page_last               1103
_journal_paper_doi               10.1515/ncrs-2020-0187
_journal_volume                  235
_journal_year                    2020
_chemical_formula_sum            'C34 H57 B Br6 N6 O4 V2'
_chemical_formula_weight         1206.00
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.198(2)
_cell_length_b                   12.9497(11)
_cell_length_c                   20.496(2)
_cell_measurement_reflns_used    7646
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      56.56
_cell_measurement_theta_min      3.72
_cell_volume                     4564.6(8)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  SMART
_diffrn_measurement_method       omega
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1047
_diffrn_reflns_av_unetI/netI     0.0619
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            26077
_diffrn_reflns_point_group_measured_fraction_full 0.710
_diffrn_reflns_point_group_measured_fraction_max 0.710
_diffrn_reflns_theta_full        26.999
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_min         1.860
_exptl_absorpt_coefficient_mu    5.703
_exptl_absorpt_correction_T_max  0.930
_exptl_absorpt_correction_T_min  0.883
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            blue-purple
_exptl_crystal_density_diffrn    1.755
_exptl_crystal_description       block
_exptl_crystal_F_000             2384
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         1.068
_refine_diff_density_min         -0.923
_refine_diff_density_rms         0.125
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.002(13)
_refine_ls_extinction_coef       0.00041(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         7061
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0441
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0534P)²+6.3303P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1049
_refine_ls_wR_factor_ref         0.1093
_reflns_Friedel_coverage         0.381
_reflns_Friedel_fraction_full    0.403
_reflns_Friedel_fraction_max     0.403
_reflns_number_gt                6504
_reflns_number_total             7061
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_ncrs-2020-0187_suppl.cif
_cod_data_source_block           neu
_cod_original_cell_volume        4564.8(9)
_cod_database_code               8105390
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.86461(6) 0.16725(7) 0.44094(5) 0.0387(2) Uani 1 1 d . . . . .
Br2 Br 0.63318(5) 0.42389(8) 0.81704(6) 0.0418(3) Uani 1 1 d . . . . .
Br3 Br 0.82241(7) 0.90157(8) 0.51601(6) 0.0485(3) Uani 1 1 d . . . . .
Br4 Br 0.99507(4) 0.34002(5) 0.71746(4) 0.02217(17) Uani 1 1 d . . . . .
Br5 Br 1.07066(4) 0.53126(6) 0.60144(4) 0.02408(18) Uani 1 1 d . . . . .
Br6 Br 0.97152(4) 0.62195(6) 0.75027(4) 0.02305(18) Uani 1 1 d . . . . .
V1 V 0.93188(7) 0.49786(10) 0.65309(7) 0.0178(3) Uani 1 1 d . . . . .
V2 V 1.08964(7) 0.49833(10) 0.72742(7) 0.0188(3) Uani 1 1 d . . . . .
O1 O 1.1077(4) 0.4605(5) 0.8297(3) 0.0268(12) Uani 1 1 d . . . . .
O2 O 1.1921(3) 0.4101(5) 0.7066(3) 0.0283(13) Uani 1 1 d . . . . .
O3 O 1.1674(3) 0.6253(5) 0.7386(3) 0.0298(14) Uani 1 1 d . . . . .
C34 C 1.3761(8) 0.6175(13) 0.8486(9) 0.071(4) Uani 1 1 d . . . . .
H34A H 1.3886 0.6851 0.8661 0.086 Uiso 1 1 calc R U . . .
H34B H 1.3493 0.6269 0.8073 0.086 Uiso 1 1 calc R U . . .
N1 N 0.8191(4) 0.4152(5) 0.5519(4) 0.0225(14) Uani 1 1 d . . . . .
N2 N 0.8944(4) 0.3984(5) 0.5732(3) 0.0214(14) Uani 1 1 d . . . . .
N3 N 0.7558(4) 0.4778(5) 0.6547(4) 0.0237(14) Uani 1 1 d . . . . .
N4 N 0.8179(4) 0.4708(5) 0.6966(3) 0.0203(14) Uani 1 1 d . . . . .
N5 N 0.8070(4) 0.6058(6) 0.5735(4) 0.0257(15) Uani 1 1 d . . . . .
N6 N 0.8792(4) 0.6271(5) 0.5994(4) 0.0222(13) Uani 1 1 d . . . . .
C1 C 0.7998(5) 0.3452(6) 0.5057(5) 0.0259(17) Uani 1 1 d . . . . .
H1B H 0.7529 0.3416 0.4833 0.031 Uiso 1 1 calc R U . . .
C2 C 0.8620(5) 0.2807(7) 0.4982(4) 0.0264(18) Uani 1 1 d . . . . .
C3 C 0.9208(5) 0.3160(6) 0.5398(4) 0.0228(16) Uani 1 1 d . . . . .
C4 C 1.0040(5) 0.2787(7) 0.5480(5) 0.0259(18) Uani 1 1 d . . . . .
H4 H 1.0279 0.3198 0.5828 0.031 Uiso 1 1 calc R U . . .
C5 C 1.0500(6) 0.2983(10) 0.4856(6) 0.043(3) Uani 1 1 d . . . . .
H5C H 1.1024 0.2746 0.4911 0.065 Uiso 1 1 calc R U . . .
H5B H 1.0262 0.2619 0.4500 0.065 Uiso 1 1 calc R U . . .
H5A H 1.0503 0.3710 0.4762 0.065 Uiso 1 1 calc R U . . .
C6 C 1.0071(6) 0.1655(8) 0.5690(6) 0.039(2) Uani 1 1 d . . . . .
H6C H 1.0603 0.1445 0.5737 0.059 Uiso 1 1 calc R U . . .
H6B H 0.9806 0.1575 0.6099 0.059 Uiso 1 1 calc R U . . .
H6A H 0.9822 0.1235 0.5365 0.059 Uiso 1 1 calc R U . . .
C7 C 0.6900(5) 0.4623(7) 0.6872(5) 0.0262(18) Uani 1 1 d . . . . .
H7 H 0.6404 0.4630 0.6692 0.031 Uiso 1 1 calc R U . . .
C8 C 0.7074(4) 0.4451(7) 0.7518(5) 0.0263(17) Uani 1 1 d . . . . .
C9 C 0.7888(4) 0.4517(6) 0.7573(4) 0.0206(16) Uani 1 1 d . . . . .
C10 C 0.8380(5) 0.4365(7) 0.8168(4) 0.0247(16) Uani 1 1 d . . . . .
H10 H 0.8922 0.4444 0.8031 0.030 Uiso 1 1 calc R U . . .
C11 C 0.8230(5) 0.5174(8) 0.8690(5) 0.035(2) Uani 1 1 d . . . . .
H11C H 0.8558 0.5042 0.9060 0.052 Uiso 1 1 calc R U . . .
H11B H 0.8342 0.5847 0.8518 0.052 Uiso 1 1 calc R U . . .
H11A H 0.7695 0.5143 0.8823 0.052 Uiso 1 1 calc R U . . .
C12 C 0.8299(6) 0.3282(8) 0.8446(5) 0.039(2) Uani 1 1 d . . . . .
H12C H 0.8622 0.3216 0.8825 0.059 Uiso 1 1 calc R U . . .
H12B H 0.7767 0.3160 0.8563 0.059 Uiso 1 1 calc R U . . .
H12A H 0.8457 0.2787 0.8123 0.059 Uiso 1 1 calc R U . . .
C13 C 0.7805(6) 0.6912(7) 0.5432(5) 0.0310(19) Uani 1 1 d . . . . .
H13 H 0.7332 0.6963 0.5215 0.037 Uiso 1 1 calc R U . . .
C14 C 0.8326(6) 0.7678(7) 0.5491(5) 0.0305(19) Uani 1 1 d . . . . .
C15 C 0.8951(5) 0.7244(6) 0.5851(4) 0.0252(17) Uani 1 1 d . . . . .
C16 C 0.9706(5) 0.7757(7) 0.6058(5) 0.0277(18) Uani 1 1 d . . . . .
H16 H 1.0003 0.7241 0.6302 0.033 Uiso 1 1 calc R U . . .
C17 C 0.9581(6) 0.8682(7) 0.6517(6) 0.039(2) Uani 1 1 d . . . . .
H17C H 1.0075 0.8974 0.6631 0.058 Uiso 1 1 calc R U . . .
H17B H 0.9270 0.9194 0.6301 0.058 Uiso 1 1 calc R U . . .
H17A H 0.9320 0.8454 0.6905 0.058 Uiso 1 1 calc R U . . .
C18 C 1.0207(6) 0.8076(9) 0.5471(6) 0.042(2) Uani 1 1 d . . . . .
H18C H 1.0677 0.8396 0.5623 0.063 Uiso 1 1 calc R U . . .
H18B H 1.0335 0.7475 0.5218 0.063 Uiso 1 1 calc R U . . .
H18A H 0.9924 0.8555 0.5204 0.063 Uiso 1 1 calc R U . . .
C19 C 1.0662(8) 0.5042(9) 0.8853(5) 0.048(3) Uani 1 1 d . . . . .
H19B H 1.0971 0.5584 0.9052 0.057 Uiso 1 1 calc R U . . .
H19A H 1.0173 0.5340 0.8710 0.057 Uiso 1 1 calc R U . . .
C20 C 1.0514(10) 0.4225(9) 0.9328(6) 0.060(3) Uani 1 1 d . . . . .
H20B H 0.9976 0.4236 0.9470 0.072 Uiso 1 1 calc R U . . .
H20A H 1.0848 0.4301 0.9706 0.072 Uiso 1 1 calc R U . . .
C21 C 1.0694(8) 0.3241(8) 0.8967(6) 0.050(3) Uani 1 1 d . . . . .
H21B H 1.0235 0.2971 0.8751 0.060 Uiso 1 1 calc R U . . .
H21A H 1.0901 0.2720 0.9259 0.060 Uiso 1 1 calc R U . . .
C22 C 1.1301(6) 0.3586(8) 0.8474(6) 0.040(2) Uani 1 1 d . . . . .
H22B H 1.1816 0.3584 0.8668 0.048 Uiso 1 1 calc R U . . .
H22A H 1.1302 0.3135 0.8096 0.048 Uiso 1 1 calc R U . . .
C23 C 1.1982(6) 0.3282(9) 0.6597(7) 0.053(3) Uani 1 1 d . . . . .
H23B H 1.1800 0.3510 0.6173 0.064 Uiso 1 1 calc R U . . .
H23A H 1.1675 0.2691 0.6732 0.064 Uiso 1 1 calc R U . . .
C24 C 1.2827(7) 0.3005(11) 0.6567(9) 0.068(4) Uani 1 1 d . . . . .
H24B H 1.2920 0.2352 0.6785 0.081 Uiso 1 1 calc R U . . .
H24A H 1.2997 0.2946 0.6118 0.081 Uiso 1 1 calc R U . . .
C25 C 1.3239(6) 0.3829(10) 0.6894(8) 0.057(3) Uani 1 1 d . . . . .
H25B H 1.3395 0.4357 0.6585 0.068 Uiso 1 1 calc R U . . .
H25A H 1.3699 0.3566 0.7112 0.068 Uiso 1 1 calc R U . . .
C26 C 1.2676(6) 0.4254(13) 0.7377(9) 0.075(5) Uani 1 1 d . . . . .
H26B H 1.2706 0.3882 0.7787 0.090 Uiso 1 1 calc R U . . .
H26A H 1.2773 0.4981 0.7457 0.090 Uiso 1 1 calc R U . . .
C27 C 1.2015(10) 0.6821(12) 0.6861(7) 0.074(5) Uani 1 1 d . . . . .
H27B H 1.1615 0.7095 0.6576 0.089 Uiso 1 1 calc R U . . .
H27A H 1.2357 0.6382 0.6607 0.089 Uiso 1 1 calc R U . . .
C28 C 1.2461(7) 0.7673(9) 0.7171(8) 0.057(3) Uani 1 1 d . . . . .
H28B H 1.2987 0.7458 0.7276 0.069 Uiso 1 1 calc R U . . .
H28A H 1.2482 0.8275 0.6890 0.069 Uiso 1 1 calc R U . . .
C29 C 1.2017(12) 0.7884(12) 0.7757(9) 0.096(7) Uani 1 1 d . . . . .
H29B H 1.1605 0.8375 0.7666 0.115 Uiso 1 1 calc R U . . .
H29A H 1.2351 0.8168 0.8094 0.115 Uiso 1 1 calc R U . . .
C30 C 1.1687(6) 0.6887(8) 0.7970(6) 0.038(2) Uani 1 1 d . . . . .
H30B H 1.2009 0.6574 0.8304 0.046 Uiso 1 1 calc R U . . .
H30A H 1.1166 0.6980 0.8142 0.046 Uiso 1 1 calc R U . . .
C31 C 1.4478(8) 0.5570(14) 0.8387(10) 0.083(5) Uani 1 1 d . . . . .
H31B H 1.4517 0.5345 0.7937 0.100 Uiso 1 1 calc R U . . .
H31A H 1.4931 0.5985 0.8491 0.100 Uiso 1 1 calc R U . . .
H1A H 0.7173 0.4997 0.5589 0.100 Uiso 1 1 d . U . . .
C32 C 1.4431(10) 0.4700(18) 0.8813(11) 0.109(8) Uani 1 1 d . . . . .
H32B H 1.4841 0.4730 0.9138 0.131 Uiso 1 1 calc R U . . .
H32A H 1.4487 0.4064 0.8567 0.131 Uiso 1 1 calc R U . . .
C33 C 1.3665(9) 0.4737(16) 0.9131(9) 0.090(6) Uani 1 1 d . . . . .
H33B H 1.3362 0.4134 0.9012 0.109 Uiso 1 1 calc R U . . .
H33A H 1.3726 0.4746 0.9601 0.109 Uiso 1 1 calc R U . . .
O4 O 1.3288(7) 0.5637(14) 0.8921(8) 0.125(6) Uani 1 1 d . . . . .
B1 B 0.7678(5) 0.4992(8) 0.5809(5) 0.0248(19) 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'
B B 0.0013 0.0007 '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
V2 Br4 V1 72.06(4) . .
V2 Br5 V1 72.16(4) . .
V2 Br6 V1 72.27(4) . .
N2 V1 N4 87.0(3) . .
N2 V1 N6 87.2(3) . .
N4 V1 N6 87.5(3) . .
N2 V1 Br5 93.57(19) . .
N4 V1 Br5 179.4(2) . .
N6 V1 Br5 92.68(18) . .
N2 V1 Br6 177.65(19) . .
N4 V1 Br6 91.22(18) . .
N6 V1 Br6 91.19(19) . .
Br5 V1 Br6 88.25(4) . .
N2 V1 Br4 92.24(18) . .
N4 V1 Br4 92.34(19) . .
N6 V1 Br4 179.5(2) . .
Br5 V1 Br4 87.45(4) . .
Br6 V1 Br4 89.32(5) . .
N2 V1 V2 128.77(18) . .
N4 V1 V2 125.70(19) . .
N6 V1 V2 127.08(18) . .
Br5 V1 V2 53.78(4) . .
Br6 V1 V2 53.57(4) . .
Br4 V1 V2 53.38(4) . .
O3 V2 O2 85.2(2) . .
O3 V2 O1 88.9(3) . .
O2 V2 O1 87.4(2) . .
O3 V2 Br4 178.2(2) . .
O2 V2 Br4 94.46(17) . .
O1 V2 Br4 89.29(17) . .
O3 V2 Br6 89.77(17) . .
O2 V2 Br6 174.67(18) . .
O1 V2 Br6 94.35(16) . .
Br4 V2 Br6 90.61(5) . .
O3 V2 Br5 93.32(19) . .
O2 V2 Br5 89.62(19) . .
O1 V2 Br5 176.10(17) . .
Br4 V2 Br5 88.48(5) . .
Br6 V2 Br5 88.87(5) . .
O3 V2 V1 126.94(19) . .
O2 V2 V1 128.22(17) . .
O1 V2 V1 126.59(17) . .
Br4 V2 V1 54.56(4) . .
Br6 V2 V1 54.16(4) . .
Br5 V2 V1 54.06(4) . .
C22 O1 C19 107.0(8) . .
C22 O1 V2 119.6(6) . .
C19 O1 V2 126.6(6) . .
C23 O2 C26 109.2(8) . .
C23 O2 V2 125.9(5) . .
C26 O2 V2 124.9(6) . .
C27 O3 C30 108.9(7) . .
C27 O3 V2 125.0(6) . .
C30 O3 V2 122.3(5) . .
O4 C34 C31 108.0(14) . .
C1 N1 N2 110.2(7) . .
C1 N1 B1 127.6(7) . .
N2 N1 B1 122.1(7) . .
C3 N2 N1 106.2(7) . .
C3 N2 V1 138.6(6) . .
N1 N2 V1 114.8(5) . .
C7 N3 N4 109.9(7) . .
C7 N3 B1 128.9(7) . .
N4 N3 B1 121.2(6) . .
C9 N4 N3 107.2(6) . .
C9 N4 V1 137.1(6) . .
N3 N4 V1 115.7(5) . .
C13 N5 N6 108.5(7) . .
C13 N5 B1 129.1(7) . .
N6 N5 B1 122.4(6) . .
C15 N6 N5 107.0(7) . .
C15 N6 V1 138.7(6) . .
N5 N6 V1 114.3(5) . .
N1 C1 C2 107.3(7) . .
C1 C2 C3 107.2(8) . .
C1 C2 Br1 124.6(7) . .
C3 C2 Br1 128.2(7) . .
N2 C3 C2 109.0(7) . .
N2 C3 C4 120.9(7) . .
C2 C3 C4 130.1(8) . .
C3 C4 C5 110.0(8) . .
C3 C4 C6 111.6(7) . .
C5 C4 C6 112.2(8) . .
N3 C7 C8 108.7(7) . .
C7 C8 C9 106.4(8) . .
C7 C8 Br2 124.3(6) . .
C9 C8 Br2 129.2(8) . .
N4 C9 C8 107.7(8) . .
N4 C9 C10 124.0(7) . .
C8 C9 C10 128.2(8) . .
C9 C10 C12 112.0(7) . .
C9 C10 C11 112.8(7) . .
C12 C10 C11 110.9(8) . .
C14 C13 N5 109.8(8) . .
C13 C14 C15 105.1(8) . .
C13 C14 Br3 126.1(7) . .
C15 C14 Br3 128.8(7) . .
N6 C15 C14 109.6(8) . .
N6 C15 C16 122.1(8) . .
C14 C15 C16 128.2(7) . .
C15 C16 C18 112.2(8) . .
C15 C16 C17 113.1(7) . .
C18 C16 C17 110.4(8) . .
C20 C19 O1 109.0(9) . .
C19 C20 C21 104.5(10) . .
C20 C21 C22 102.6(9) . .
O1 C22 C21 104.9(8) . .
O2 C23 C24 105.9(9) . .
C25 C24 C23 106.3(10) . .
C24 C25 C26 105.2(10) . .
O2 C26 C25 103.7(11) . .
O3 C27 C28 105.8(10) . .
C29 C28 C27 102.8(11) . .
C28 C29 C30 106.5(11) . .
O3 C30 C29 104.8(10) . .
C32 C31 C34 106.8(14) . .
C31 C32 C33 107.2(14) . .
O4 C33 C32 107.8(15) . .
C34 O4 C33 110.0(11) . .
N1 B1 N5 110.3(7) . .
N1 B1 N3 109.2(7) . .
N5 B1 N3 108.3(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br1 C2 1.880(9) .
Br2 C8 1.869(9) .
Br3 C14 1.869(9) .
Br4 V2 2.6249(14) .
Br4 V1 2.6645(15) .
Br5 V2 2.6372(17) .
Br5 V1 2.6466(14) .
Br6 V2 2.6285(15) .
Br6 V1 2.6485(16) .
V1 N2 2.181(7) .
V1 N4 2.182(7) .
V1 N6 2.199(7) .
V1 V2 3.1116(18) .
V2 O3 2.132(6) .
V2 O2 2.144(6) .
V2 O1 2.174(6) .
O1 C22 1.422(11) .
O1 C19 1.461(12) .
O2 C23 1.436(11) .
O2 C26 1.459(13) .
O3 C27 1.429(14) .
O3 C30 1.453(12) .
C34 O4 1.39(2) .
C34 C31 1.475(19) .
N1 C1 1.351(11) .
N1 N2 1.385(9) .
N1 B1 1.522(12) .
N2 C3 1.346(11) .
N3 C7 1.327(11) .
N3 N4 1.373(9) .
N3 B1 1.553(12) .
N4 C9 1.363(11) .
N5 C13 1.348(12) .
N5 N6 1.377(9) .
N5 B1 1.544(13) .
N6 C15 1.321(11) .
C1 C2 1.365(12) .
C2 C3 1.401(12) .
C3 C4 1.519(11) .
C4 C5 1.526(14) .
C4 C6 1.527(13) .
C7 C8 1.377(14) .
C8 C9 1.406(10) .
C9 C10 1.498(12) .
C10 C12 1.519(13) .
C10 C11 1.520(13) .
C13 C14 1.342(14) .
C14 C15 1.419(13) .
C15 C16 1.519(12) .
C16 C18 1.537(14) .
C16 C17 1.537(13) .
C19 C20 1.459(16) .
C20 C21 1.505(16) .
C21 C22 1.520(17) .
C23 C24 1.498(15) .
C24 C25 1.445(19) .
C25 C26 1.490(19) .
C27 C28 1.487(17) .
C28 C29 1.45(2) .
C29 C30 1.476(17) .
C31 C32 1.43(2) .
C32 C33 1.47(2) .
C33 O4 1.40(2) .
