# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound1
_database_code_depnum_ccdc_archive 'CCDC 1909545'
loop_
_audit_author_name
_audit_author_address
'Sunshine D Kurbah'
;NEHU
India
;
_audit_update_record             
;
2019-07-12 deposited with the CCDC.	2020-02-28 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT341_compound1           
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01928 Ang.
RESPONSE: Crystals diffracted moderately. Several attempts were made to grow better diffracting crystals. But this data was found to be the best, however, this does not indicate an incorrect atom-type assignment
;
# Added during the CSD deposition process: Friday 12 July 2019 03:19 PM
# end Validation Reply Form

_audit_creation_date             2019-04-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
_chemical_oxdiff_formula         C24H20N4O0V
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   8.371(3)
_cell_length_b                   22.101(10)
_cell_length_c                   22.370(14)
_cell_angle_alpha                90
_cell_angle_beta                 90.02
_cell_angle_gamma                90
_cell_volume                     4138(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    1932
_cell_measurement_temperature    297.3(5)
_cell_measurement_theta_max      22.7180
_cell_measurement_theta_min      3.7600
_shelx_estimated_absorpt_T_max   0.759
_shelx_estimated_absorpt_T_min   0.581
_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_absorpt_special_details   ?
_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_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_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_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3152
_reflns_number_total             7238
_reflns_odcompleteness_completeness 98.99
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         1.015
_refine_diff_density_min         -0.666
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       .
_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_R_factor_all          0.1944
_refine_ls_R_factor_gt           0.1056
_refine_ls_restrained_S_all      1.061
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 . ?

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 . . ?

_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
