#------------------------------------------------------------------------------
#$Date: 2020-10-06 13:22:26 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257808 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/93/7059345.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_7059345
loop_
_publ_author_name
'Kurbah, Sunshine Dominic'
'Lal, Ram A.'
_publ_section_title
;
 Bioinspired catalysis and bromoperoxidase like activity of a
 multistimuli-responsive supramolecular metallogel: supramolecular
 assembly triggered by pi--pi stacking and hydrogen bonding interactions
;
_journal_issue                   14
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              5410
_journal_page_last               5418
_journal_paper_doi               10.1039/C9NJ05732C
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C14 H9 Br N2 O4 V, C4 H12 N'
_chemical_formula_sum            'C18 H21 Br N3 O4 V'
_chemical_formula_weight         474.23
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-04-11
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-07-12 deposited with the CCDC.	2020-02-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.02
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.371(3)
_cell_length_b                   22.101(10)
_cell_length_c                   22.370(14)
_cell_measurement_reflns_used    1932
_cell_measurement_temperature    297.3(5)
_cell_measurement_theta_max      22.7180
_cell_measurement_theta_min      3.7600
_cell_volume                     4139(4)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      297.3(5)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0640
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -7.00  20.00   0.75   14.40    --  -17.51 -99.00-180.00   36
  2  ω    -38.00  35.50   0.75   14.40    --   19.77 -57.00  30.00   98
  3  ω      1.00  91.00   0.75   14.40    --   19.77  37.00-150.00  120
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0091028000
_diffrn_orient_matrix_UB_12      -0.0262742000
_diffrn_orient_matrix_UB_13      0.0179877000
_diffrn_orient_matrix_UB_21      -0.0036775000
_diffrn_orient_matrix_UB_22      0.0180503000
_diffrn_orient_matrix_UB_23      0.0261264000
_diffrn_orient_matrix_UB_31      -0.0842033000
_diffrn_orient_matrix_UB_32      -0.0036350000
_diffrn_orient_matrix_UB_33      -0.0002329000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0740
_diffrn_reflns_av_unetI/netI     0.1527
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12650
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         3.176
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.437
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66881
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic dark yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_description       block
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.015
_refine_diff_density_min         -0.666
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     491
_refine_ls_number_reflns         7238
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.1944
_refine_ls_R_factor_gt           0.1056
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0816P)²+21.6279P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2507
_refine_ls_wR_factor_ref         0.2989
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3152
_reflns_number_total             7238
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9nj05732c2.cif
_cod_data_source_block           compound1
_cod_depositor_comments
;Adding full bibliography for 7059345.cif.

 Adding full bibliography for 7059345.cif.
;
_cod_original_cell_volume        4138(4)
_cod_database_code               7059345
_shelxl_version_number           2014/6
_chemical_oxdiff_formula         C24H20N4O0V
_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.
;
_shelx_estimated_absorpt_t_max   0.759
_shelx_estimated_absorpt_t_min   0.581
_reflns_odcompleteness_completeness 98.99
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 N5(H5a,H5b), N6(H6a,H6b), C35(H35a,H35b), C30(H30a,H30b), C31(H31a,H31b),
 C34(H34a,H34b)
2.b Aromatic/amide H refined with riding coordinates:
 C21(H21), C20(H20), C7(H7), C6(H6), C17(H17), C3(H3), C24(H24), C25(H25),
 C18(H18), C14(H14), C10(H10), C4(H4), C28(H28), C27(H27), C12(H12), C13(H13),
 C26(H26), C11(H11)
2.c Idealised Me refined as rotating group:
 C32(H32a,H32b,H32c), C29(H29a,H29b,H29c), C33(H33a,H33b,H33c), C36(H36a,H36b,
 H36c)
;
_olex2_date_sample_data_collection 2017-09-01
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.259
_oxdiff_exptl_absorpt_empirical_full_min 0.832
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Br2 Br 0.1288(2) 0.06244(8) 0.51636(8) 0.0895(6) Uani 1 1 d . . . . .
Br1 Br -0.4193(2) 0.66733(9) 0.49798(8) 0.0992(7) Uani 1 1 d . . . . .
V1 V -0.0293(2) 0.50153(8) 0.75602(10) 0.0453(5) Uani 1 1 d . . . . .
V2 V 0.4744(2) 0.25022(8) 0.76945(10) 0.0487(6) Uani 1 1 d . . . . .
O2 O 0.1116(9) 0.5348(3) 0.8176(3) 0.050(2) Uani 1 1 d . . . . .
O3 O 0.0742(9) 0.4382(3) 0.7531(4) 0.055(2) Uani 1 1 d . . . . .
O7 O 0.5723(9) 0.3150(3) 0.7608(4) 0.059(2) Uani 1 1 d . . . . .
O6 O 0.6251(10) 0.2234(3) 0.8312(4) 0.059(2) Uani 1 1 d . . . . .
O8 O 0.3173(9) 0.2633(4) 0.8048(4) 0.070(3) Uani 1 1 d . . . . .
O5 O 0.3930(11) 0.2463(3) 0.6910(4) 0.067(3) Uani 1 1 d . . . . .
O1 O -0.0963(11) 0.5002(4) 0.6754(4) 0.068(3) Uani 1 1 d . . . . .
O4 O -0.1916(9) 0.4873(4) 0.7884(4) 0.068(3) Uani 1 1 d . . . . .
N1 N -0.0198(11) 0.5964(4) 0.7404(4) 0.046(2) Uani 1 1 d . . . . .
N5 N 0.8965(11) 0.3344(4) 0.7729(5) 0.053(3) Uani 1 1 d . . . . .
H5A H 0.7905 0.3319 0.7712 0.064 Uiso 1 1 calc R . . . .
H5B H 0.9226 0.3732 0.7687 0.064 Uiso 1 1 calc R . . . .
N6 N 0.3956(11) 0.4200(4) 0.7648(4) 0.051(3) Uani 1 1 d . . . . .
H6A H 0.2894 0.4191 0.7631 0.061 Uiso 1 1 calc R . . . .
H6B H 0.4301 0.3819 0.7640 0.061 Uiso 1 1 calc R . . . .
N2 N 0.0632(11) 0.6316(4) 0.7841(5) 0.050(3) Uani 1 1 d . . . . .
N3 N 0.4994(11) 0.1557(4) 0.7577(5) 0.049(3) Uani 1 1 d . . . . .
N4 N 0.5870(12) 0.1241(4) 0.8029(5) 0.052(3) Uani 1 1 d . . . . .
C15 C 0.3459(13) 0.1425(5) 0.6653(5) 0.045(3) Uani 1 1 d . . . . .
C8 C 0.1267(13) 0.5945(5) 0.8230(6) 0.049(3) Uani 1 1 d . . . . .
C22 C 0.6453(14) 0.1650(6) 0.8398(6) 0.054(3) Uani 1 1 d . . . . .
C23 C 0.7403(14) 0.1437(6) 0.8917(6) 0.052(3) Uani 1 1 d . . . . .
C21 C 0.4372(14) 0.1222(5) 0.7164(5) 0.050(3) Uani 1 1 d . . . . .
H21 H 0.4527 0.0807 0.7199 0.060 Uiso 1 1 calc R . . . .
C16 C 0.3255(14) 0.2042(5) 0.6545(6) 0.053(3) Uani 1 1 d . . . . .
C9 C 0.2178(13) 0.6180(5) 0.8758(6) 0.051(3) Uani 1 1 d . . . . .
C20 C 0.2846(13) 0.1008(5) 0.6227(6) 0.051(3) Uani 1 1 d . . . . .
H20 H 0.3009 0.0595 0.6284 0.062 Uiso 1 1 calc R . . . .
C7 C -0.0913(15) 0.6286(5) 0.6988(6) 0.054(3) Uani 1 1 d . . . . .
H7 H -0.0869 0.6705 0.7012 0.065 Uiso 1 1 calc R . . . .
C6 C -0.2491(15) 0.6387(6) 0.6047(6) 0.058(3) Uani 1 1 d . . . . .
H6 H -0.2425 0.6804 0.6092 0.069 Uiso 1 1 calc R . . . .
C17 C 0.2383(15) 0.2226(6) 0.6036(6) 0.062(4) Uani 1 1 d . . . . .
H17 H 0.2212 0.2637 0.5973 0.075 Uiso 1 1 calc R . . . .
C1 C -0.1772(15) 0.6011(6) 0.6491(6) 0.054(3) Uani 1 1 d . . . . .
C2 C -0.1772(14) 0.5381(6) 0.6390(6) 0.054(3) Uani 1 1 d . . . . .
C35 C 0.4443(15) 0.4476(6) 0.8222(6) 0.058(3) Uani 1 1 d . . . . .
H35A H 0.4041 0.4887 0.8244 0.070 Uiso 1 1 calc R . . . .
H35B H 0.5599 0.4491 0.8246 0.070 Uiso 1 1 calc R . . . .
C3 C -0.2620(16) 0.5159(6) 0.5881(6) 0.067(4) Uani 1 1 d . . . . .
H3 H -0.2691 0.4744 0.5819 0.080 Uiso 1 1 calc R . . . .
C30 C 0.9626(16) 0.3008(6) 0.7224(6) 0.066(4) Uani 1 1 d . . . . .
H30A H 0.9298 0.2588 0.7246 0.080 Uiso 1 1 calc R . . . .
H30B H 1.0783 0.3023 0.7235 0.080 Uiso 1 1 calc R . . . .
C19 C 0.2034(14) 0.1197(7) 0.5743(6) 0.060(3) Uani 1 1 d . . . . .
C31 C 0.9486(16) 0.3142(6) 0.8328(6) 0.066(4) Uani 1 1 d . . . . .
H31A H 0.9189 0.2722 0.8383 0.079 Uiso 1 1 calc R . . . .
H31B H 1.0641 0.3168 0.8353 0.079 Uiso 1 1 calc R . . . .
C5 C -0.3262(14) 0.6164(7) 0.5565(6) 0.062(4) Uani 1 1 d . . . . .
C24 C 0.7757(14) 0.0839(6) 0.9017(7) 0.065(4) Uani 1 1 d . . . . .
H24 H 0.7405 0.0549 0.8746 0.079 Uiso 1 1 calc R . . . .
C25 C 0.8647(16) 0.0654(7) 0.9524(6) 0.066(4) Uani 1 1 d . . . . .
H25 H 0.8809 0.0243 0.9594 0.080 Uiso 1 1 calc R . . . .
C18 C 0.1769(15) 0.1810(7) 0.5625(6) 0.072(4) Uani 1 1 d . . . . .
H18 H 0.1210 0.1936 0.5287 0.086 Uiso 1 1 calc R . . . .
C14 C 0.2648(16) 0.5792(7) 0.9219(6) 0.072(4) Uani 1 1 d . . . . .
H14 H 0.2367 0.5386 0.9198 0.086 Uiso 1 1 calc R . . . .
C34 C 0.4572(17) 0.4521(6) 0.7104(6) 0.072(4) Uani 1 1 d . . . . .
H34A H 0.4201 0.4936 0.7106 0.086 Uiso 1 1 calc R . . . .
H34B H 0.5731 0.4525 0.7111 0.086 Uiso 1 1 calc R . . . .
C10 C 0.2536(15) 0.6791(6) 0.8816(7) 0.071(4) Uani 1 1 d . . . . .
H10 H 0.2221 0.7063 0.8522 0.085 Uiso 1 1 calc R . . . .
C4 C -0.3329(17) 0.5542(7) 0.5483(6) 0.070(4) Uani 1 1 d . . . . .
H4 H -0.3862 0.5385 0.5153 0.085 Uiso 1 1 calc R . . . .
C28 C 0.8003(16) 0.1865(7) 0.9328(6) 0.069(4) Uani 1 1 d . . . . .
H28 H 0.7785 0.2274 0.9275 0.083 Uiso 1 1 calc R . . . .
C27 C 0.8930(17) 0.1676(8) 0.9819(7) 0.078(4) Uani 1 1 d . . . . .
H27 H 0.9316 0.1965 1.0084 0.094 Uiso 1 1 calc R . . . .
C12 C 0.3867(17) 0.6614(8) 0.9759(7) 0.077(4) Uani 1 1 d . . . . .
H12 H 0.4421 0.6764 1.0087 0.092 Uiso 1 1 calc R . . . .
C32 C 0.8783(19) 0.3504(7) 0.8811(6) 0.086(5) Uani 1 1 d . . . . .
H32A H 0.9049 0.3923 0.8753 0.129 Uiso 1 1 calc GR . . . .
H32B H 0.9197 0.3370 0.9189 0.129 Uiso 1 1 calc GR . . . .
H32C H 0.7643 0.3457 0.8807 0.129 Uiso 1 1 calc GR . . . .
C13 C 0.3532(16) 0.5997(7) 0.9712(7) 0.072(4) Uani 1 1 d . . . . .
H13 H 0.3888 0.5728 1.0002 0.087 Uiso 1 1 calc R . . . .
C29 C 0.902(2) 0.3292(7) 0.6638(6) 0.088(5) Uani 1 1 d . . . . .
H29A H 0.9315 0.3040 0.6307 0.132 Uiso 1 1 calc GR . . . .
H29B H 0.9478 0.3686 0.6590 0.132 Uiso 1 1 calc GR . . . .
H29C H 0.7873 0.3326 0.6653 0.132 Uiso 1 1 calc GR . . . .
C33 C 0.4006(19) 0.4211(7) 0.6549(6) 0.089(5) Uani 1 1 d . . . . .
H33A H 0.4353 0.4435 0.6205 0.133 Uiso 1 1 calc GR . . . .
H33B H 0.2860 0.4190 0.6552 0.133 Uiso 1 1 calc GR . . . .
H33C H 0.4440 0.3809 0.6533 0.133 Uiso 1 1 calc GR . . . .
C26 C 0.9279(17) 0.1075(9) 0.9917(7) 0.081(5) Uani 1 1 d . . . . .
H26 H 0.9919 0.0956 1.0236 0.097 Uiso 1 1 calc R . . . .
C11 C 0.3373(17) 0.6993(7) 0.9318(8) 0.080(5) Uani 1 1 d . . . . .
H11 H 0.3600 0.7403 0.9352 0.096 Uiso 1 1 calc R . . . .
C36 C 0.3785(17) 0.4109(7) 0.8739(6) 0.080(4) Uani 1 1 d . . . . .
H36A H 0.4075 0.3692 0.8689 0.120 Uiso 1 1 calc GR . . . .
H36B H 0.2642 0.4145 0.8748 0.120 Uiso 1 1 calc GR . . . .
H36C H 0.4222 0.4258 0.9108 0.120 Uiso 1 1 calc GR . . . .
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'
Br Br -0.2901 2.4595 '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'
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 N1 73.9(3) . . ?
O3 V1 O2 91.8(4) . . ?
O3 V1 O1 96.0(4) . . ?
O3 V1 N1 144.2(4) . . ?
O1 V1 O2 149.0(4) . . ?
O1 V1 N1 82.5(4) . . ?
O4 V1 O2 105.7(4) . . ?
O4 V1 O3 107.7(4) . . ?
O4 V1 O1 100.4(5) . . ?
O4 V1 N1 107.7(4) . . ?
O7 V2 O6 91.5(4) . . ?
O7 V2 O5 96.3(4) . . ?
O7 V2 N3 142.0(4) . . ?
O6 V2 N3 74.1(4) . . ?
O8 V2 O7 108.4(5) . . ?
O8 V2 O6 103.9(5) . . ?
O8 V2 O5 100.1(5) . . ?
O8 V2 N3 109.2(4) . . ?
O5 V2 O6 150.9(4) . . ?
O5 V2 N3 82.8(4) . . ?
C8 O2 V1 119.5(7) . . ?
C22 O6 V2 118.9(8) . . ?
C16 O5 V2 137.7(8) . . ?
C2 O1 V1 135.6(8) . . ?
N2 N1 V1 116.2(7) . . ?
C7 N1 V1 129.2(8) . . ?
C7 N1 N2 114.3(9) . . ?
H5A N5 H5B 107.4 . . ?
C30 N5 H5A 108.3 . . ?
C30 N5 H5B 108.3 . . ?
C30 N5 C31 115.9(10) . . ?
C31 N5 H5A 108.3 . . ?
C31 N5 H5B 108.3 . . ?
H6A N6 H6B 107.6 . . ?
C35 N6 H6A 108.7 . . ?
C35 N6 H6B 108.7 . . ?
C35 N6 C34 114.4(10) . . ?
C34 N6 H6A 108.7 . . ?
C34 N6 H6B 108.7 . . ?
C8 N2 N1 108.1(9) . . ?
N4 N3 V2 116.4(7) . . ?
C21 N3 V2 127.9(8) . . ?
C21 N3 N4 115.6(9) . . ?
C22 N4 N3 107.3(9) . . ?
C16 C15 C21 120.2(11) . . ?
C16 C15 C20 118.3(11) . . ?
C20 C15 C21 121.4(11) . . ?
O2 C8 C9 117.6(11) . . ?
N2 C8 O2 121.6(11) . . ?
N2 C8 C9 120.9(11) . . ?
O6 C22 N4 122.2(11) . . ?
O6 C22 C23 119.7(12) . . ?
N4 C22 C23 118.1(11) . . ?
C24 C23 C22 123.4(13) . . ?
C24 C23 C28 117.4(12) . . ?
C28 C23 C22 119.2(12) . . ?
N3 C21 C15 127.0(11) . . ?
N3 C21 H21 116.5 . . ?
C15 C21 H21 116.5 . . ?
O5 C16 C15 121.0(11) . . ?
O5 C16 C17 120.0(11) . . ?
C15 C16 C17 118.9(12) . . ?
C14 C9 C8 120.8(11) . . ?
C10 C9 C8 121.3(12) . . ?
C10 C9 C14 117.8(12) . . ?
C15 C20 H20 119.3 . . ?
C19 C20 C15 121.3(12) . . ?
C19 C20 H20 119.3 . . ?
N1 C7 H7 118.7 . . ?
N1 C7 C1 122.6(10) . . ?
C1 C7 H7 118.7 . . ?
C1 C6 H6 118.5 . . ?
C5 C6 H6 118.5 . . ?
C5 C6 C1 123.0(13) . . ?
C16 C17 H17 119.0 . . ?
C18 C17 C16 122.1(13) . . ?
C18 C17 H17 119.0 . . ?
C6 C1 C7 119.7(11) . . ?
C2 C1 C7 122.3(12) . . ?
C2 C1 C6 117.6(12) . . ?
O1 C2 C1 121.0(11) . . ?
O1 C2 C3 121.2(12) . . ?
C1 C2 C3 117.8(12) . . ?
N6 C35 H35A 109.7 . . ?
N6 C35 H35B 109.7 . . ?
N6 C35 C36 109.9(10) . . ?
H35A C35 H35B 108.2 . . ?
C36 C35 H35A 109.7 . . ?
C36 C35 H35B 109.7 . . ?
C2 C3 H3 119.2 . . ?
C4 C3 C2 121.6(13) . . ?
C4 C3 H3 119.2 . . ?
N5 C30 H30A 109.9 . . ?
N5 C30 H30B 109.9 . . ?
N5 C30 C29 109.0(10) . . ?
H30A C30 H30B 108.3 . . ?
C29 C30 H30A 109.9 . . ?
C29 C30 H30B 109.9 . . ?
C20 C19 Br2 120.2(11) . . ?
C20 C19 C18 122.3(13) . . ?
C18 C19 Br2 117.4(10) . . ?
N5 C31 H31A 109.1 . . ?
N5 C31 H31B 109.1 . . ?
H31A C31 H31B 107.8 . . ?
C32 C31 N5 112.6(11) . . ?
C32 C31 H31A 109.1 . . ?
C32 C31 H31B 109.1 . . ?
C6 C5 Br1 122.2(12) . . ?
C6 C5 C4 119.1(13) . . ?
C4 C5 Br1 118.6(11) . . ?
C23 C24 H24 119.2 . . ?
C23 C24 C25 121.6(14) . . ?
C25 C24 H24 119.2 . . ?
C24 C25 H25 119.6 . . ?
C26 C25 C24 120.9(14) . . ?
C26 C25 H25 119.6 . . ?
C17 C18 H18 121.5 . . ?
C19 C18 C17 117.0(13) . . ?
C19 C18 H18 121.5 . . ?
C9 C14 H14 119.0 . . ?
C9 C14 C13 122.1(13) . . ?
C13 C14 H14 119.0 . . ?
N6 C34 H34A 109.6 . . ?
N6 C34 H34B 109.6 . . ?
H34A C34 H34B 108.1 . . ?
C33 C34 N6 110.4(11) . . ?
C33 C34 H34A 109.6 . . ?
C33 C34 H34B 109.6 . . ?
C9 C10 H10 120.2 . . ?
C9 C10 C11 119.6(14) . . ?
C11 C10 H10 120.2 . . ?
C3 C4 C5 120.6(13) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C23 C28 H28 119.8 . . ?
C27 C28 C23 120.4(13) . . ?
C27 C28 H28 119.8 . . ?
C28 C27 H27 119.1 . . ?
C26 C27 C28 121.8(15) . . ?
C26 C27 H27 119.1 . . ?
C13 C12 H12 120.5 . . ?
C11 C12 H12 120.5 . . ?
C11 C12 C13 119.1(14) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C14 C13 H13 120.7 . . ?
C12 C13 C14 118.7(15) . . ?
C12 C13 H13 120.7 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
C34 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C25 C26 H26 121.1 . . ?
C27 C26 C25 117.8(14) . . ?
C27 C26 H26 121.1 . . ?
C10 C11 H11 118.6 . . ?
C12 C11 C10 122.7(14) . . ?
C12 C11 H11 118.6 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
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
Br2 C19 1.916(14) . ?
Br1 C5 1.894(14) . ?
V1 O2 1.957(8) . ?
V1 O3 1.648(7) . ?
V1 O1 1.889(9) . ?
V1 O4 1.572(8) . ?
V1 N1 2.128(10) . ?
V2 O7 1.661(8) . ?
V2 O6 1.961(8) . ?
V2 O8 1.562(8) . ?
V2 O5 1.884(9) . ?
V2 N3 2.117(9) . ?
O2 C8 1.331(13) . ?
O6 C22 1.315(14) . ?
O5 C16 1.362(14) . ?
O1 C2 1.349(14) . ?
N1 N2 1.429(12) . ?
N1 C7 1.315(14) . ?
N5 H5A 0.8900 . ?
N5 H5B 0.8900 . ?
N5 C30 1.461(15) . ?
N5 C31 1.479(15) . ?
N6 H6A 0.8900 . ?
N6 H6B 0.8900 . ?
N6 C35 1.479(14) . ?
N6 C34 1.500(15) . ?
N2 C8 1.308(15) . ?
N3 N4 1.431(13) . ?
N3 C21 1.292(14) . ?
N4 C22 1.319(15) . ?
C15 C21 1.446(16) . ?
C15 C16 1.395(16) . ?
C15 C20 1.421(16) . ?
C8 C9 1.500(16) . ?
C22 C23 1.483(17) . ?
C23 C24 1.373(17) . ?
C23 C28 1.412(17) . ?
C21 H21 0.9300 . ?
C16 C17 1.413(17) . ?
C9 C14 1.396(17) . ?
C9 C10 1.389(16) . ?
C20 H20 0.9300 . ?
C20 C19 1.345(16) . ?
C7 H7 0.9300 . ?
C7 C1 1.457(17) . ?
C6 H6 0.9300 . ?
C6 C1 1.428(16) . ?
C6 C5 1.349(17) . ?
C17 H17 0.9300 . ?
C17 C18 1.399(18) . ?
C1 C2 1.411(16) . ?
C2 C3 1.428(17) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.518(17) . ?
C3 H3 0.9300 . ?
C3 C4 1.365(18) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C29 1.539(19) . ?
C19 C18 1.398(19) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.467(18) . ?
C5 C4 1.389(19) . ?
C24 H24 0.9300 . ?
C24 C25 1.417(18) . ?
C25 H25 0.9300 . ?
C25 C26 1.386(19) . ?
C18 H18 0.9300 . ?
C14 H14 0.9300 . ?
C14 C13 1.404(18) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C33 1.495(19) . ?
C10 H10 0.9300 . ?
C10 C11 1.397(18) . ?
C4 H4 0.9300 . ?
C28 H28 0.9300 . ?
C28 C27 1.407(18) . ?
C27 H27 0.9300 . ?
C27 C26 1.38(2) . ?
C12 H12 0.9300 . ?
C12 C13 1.40(2) . ?
C12 C11 1.36(2) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C13 H13 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C26 H26 0.9300 . ?
C11 H11 0.9300 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
