# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_aznbr4_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2090035'
loop_
_audit_author_name
_audit_author_address
'Kammoun Imed and Belhouchet Mohamed'
;Department of Physics, Faculty of Sciences of Sfax
Tunisia
;
#Added by publCIF



_audit_update_record             
;
2021-06-15 deposited with the CCDC.	2023-03-02 downloaded from the CCDC.
;


_symmetry_space_group_name_hall  '-P 2yn'
#Added by publCIF




_refine_ls_number_constraints    ?

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H34 Br4 N4 Zn'
_chemical_formula_weight         763.56

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'
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'
Zn Zn 0.2839 1.4301 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.1363(6)
_cell_length_b                   14.9001(8)
_cell_length_c                   16.2525(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.612(2)
_cell_angle_gamma                90.00
_cell_volume                     2905.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3046
_cell_measurement_theta_min      2.2
_cell_measurement_theta_max      27.5

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.745
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1504
_exptl_absorpt_coefficient_mu    6.365
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.16
_exptl_absorpt_correction_T_max  0.28
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker AXS CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            54568
_diffrn_reflns_av_R_equivalents  0.1360
_diffrn_reflns_av_sigmaI/netI    0.1095
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.18
_diffrn_reflns_theta_max         27.51
_reflns_number_total             6663
_reflns_number_gt                3046
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0427P)²+4.2062P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6663
_refine_ls_number_parameters     298
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1616
_refine_ls_R_factor_gt           0.0525
_refine_ls_wR_factor_ref         0.1339
_refine_ls_wR_factor_gt          0.1000
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_restrained_S_all      0.989
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Zn Zn 0.72904(6) 0.22945(5) 0.49312(5) 0.0478(2) Uani 1 1 d . . .
Br1 Br 0.85173(6) 0.29483(5) 0.60790(5) 0.0628(2) Uani 1 1 d . . .
Br2 Br 0.62797(6) 0.11101(5) 0.55460(5) 0.0645(2) Uani 1 1 d . . .
Br3 Br 0.82852(7) 0.15656(5) 0.39518(5) 0.0685(3) Uani 1 1 d . . .
Br4 Br 0.61247(7) 0.34024(6) 0.42153(5) 0.0718(3) Uani 1 1 d . . .
N1A N 0.6090(5) 0.9888(3) 0.3643(3) 0.0488(14) Uani 1 1 d . . .
H1A H 0.6196 1.0219 0.4082 0.059 Uiso 1 1 calc R . .
N1B N 0.6302(5) 0.5832(4) 0.7870(4) 0.0664(17) Uani 1 1 d . . .
H1B H 0.6631 0.6183 0.8249 0.080 Uiso 1 1 calc R . .
C1 C 0.6879(5) 0.9178(4) 0.3656(4) 0.0467(17) Uani 1 1 d . . .
C11 C 0.5243(6) 1.0139(5) 0.3106(5) 0.0540(19) Uani 1 1 d . . .
C7 C 0.5827(6) 0.9463(5) 0.1807(4) 0.0533(18) Uani 1 1 d . . .
C2 C 0.7446(6) 0.8995(5) 0.4441(4) 0.0533(18) Uani 1 1 d . . .
H2 H 0.7282 0.9324 0.4893 0.064 Uiso 1 1 calc R . .
C6 C 0.7094(6) 0.8692(5) 0.2966(4) 0.0538(19) Uani 1 1 d . . .
N2A N 0.6606(6) 0.8800(5) 0.2167(4) 0.093(2) Uani 1 1 d . . .
H2A H 0.6792 0.8410 0.1823 0.112 Uiso 1 1 calc R . .
C22 C 0.4863(5) 0.4780(4) 0.7437(4) 0.0504(18) Uani 1 1 d . . .
H22A H 0.4564 0.5201 0.7006 0.061 Uiso 1 1 calc R . .
H22B H 0.4241 0.4531 0.7674 0.061 Uiso 1 1 calc R . .
C5 C 0.7915(6) 0.8021(5) 0.3117(5) 0.067(2) Uani 1 1 d . . .
H5 H 0.8088 0.7686 0.2670 0.080 Uiso 1 1 calc R . .
C3 C 0.8252(6) 0.8332(5) 0.4566(5) 0.063(2) Uani 1 1 d . . .
H3 H 0.8640 0.8220 0.5094 0.075 Uiso 1 1 calc R . .
C13 C 0.6597(5) 0.5937(5) 0.7062(5) 0.0528(18) Uani 1 1 d . . .
C19 C 0.5440(6) 0.4029(5) 0.7045(5) 0.065(2) Uani 1 1 d . . .
C10 C 0.4907(6) 0.9592(5) 0.2344(5) 0.065(2) Uani 1 1 d . . .
H10A H 0.4274 0.9878 0.2010 0.079 Uiso 1 1 calc R . .
H10B H 0.4666 0.9006 0.2508 0.079 Uiso 1 1 calc R . .
C4 C 0.8466(6) 0.7845(5) 0.3891(5) 0.066(2) Uani 1 1 d . . .
H4 H 0.8994 0.7388 0.3964 0.080 Uiso 1 1 calc R . .
N2B N 0.6492(6) 0.4350(5) 0.6829(6) 0.111(3) Uani 1 1 d . . .
H2B H 0.7051 0.3989 0.6880 0.133 Uiso 1 1 calc R . .
C23 C 0.5602(6) 0.5274(5) 0.8099(5) 0.065(2) Uani 1 1 d . . .
C14 C 0.6870(7) 0.6780(5) 0.6821(6) 0.078(2) Uani 1 1 d . . .
H14 H 0.6845 0.7256 0.7188 0.094 Uiso 1 1 calc R . .
C18 C 0.6634(6) 0.5230(5) 0.6539(5) 0.064(2) Uani 1 1 d . . .
C12 C 0.4613(6) 1.0939(5) 0.3276(5) 0.078(2) Uani 1 1 d . . .
H12A H 0.4958 1.1211 0.3786 0.117 Uiso 1 1 calc R . .
H12B H 0.3863 1.0771 0.3327 0.117 Uiso 1 1 calc R . .
H12C H 0.4605 1.1359 0.2827 0.117 Uiso 1 1 calc R . .
C17 C 0.6977(6) 0.5373(6) 0.5775(5) 0.077(2) Uani 1 1 d . . .
H17 H 0.7041 0.4893 0.5420 0.092 Uiso 1 1 calc R . .
C16 C 0.7224(7) 0.6229(7) 0.5544(6) 0.081(3) Uani 1 1 d . . .
H16 H 0.7429 0.6327 0.5023 0.097 Uiso 1 1 calc R . .
C15 C 0.7170(7) 0.6944(6) 0.6074(6) 0.083(3) Uani 1 1 d . . .
H15 H 0.7337 0.7523 0.5918 0.099 Uiso 1 1 calc R . .
C24 C 0.5422(6) 0.5253(5) 0.8955(5) 0.075(2) Uani 1 1 d . . .
H24A H 0.5991 0.5598 0.9288 0.112 Uiso 1 1 calc R . .
H24B H 0.5450 0.4644 0.9149 0.112 Uiso 1 1 calc R . .
H24C H 0.4705 0.5505 0.8999 0.112 Uiso 1 1 calc R . .
C8 C 0.5301(8) 0.9099(7) 0.0952(5) 0.100(3) Uani 1 1 d . . .
H8A H 0.4923 0.8545 0.1024 0.150 Uiso 1 1 calc R . .
H8B H 0.5874 0.8996 0.0615 0.150 Uiso 1 1 calc R . .
H8C H 0.4777 0.9529 0.0683 0.150 Uiso 1 1 calc R . .
C9 C 0.6404(8) 1.0338(6) 0.1698(6) 0.100(3) Uani 1 1 d . . .
H9A H 0.6986 1.0243 0.1366 0.150 Uiso 1 1 calc R . .
H9B H 0.6720 1.0568 0.2233 0.150 Uiso 1 1 calc R . .
H9C H 0.5876 1.0761 0.1424 0.150 Uiso 1 1 calc R . .
C21 C 0.5764(9) 0.3273(7) 0.7701(7) 0.148(5) Uani 1 1 d . . .
H21A H 0.6226 0.3519 0.8179 0.223 Uiso 1 1 calc R . .
H21B H 0.6164 0.2809 0.7461 0.223 Uiso 1 1 calc R . .
H21C H 0.5100 0.3025 0.7867 0.223 Uiso 1 1 calc R . .
C20 C 0.4745(8) 0.3640(8) 0.6326(6) 0.137(5) Uani 1 1 d . . .
H20A H 0.5145 0.3165 0.6101 0.205 Uiso 1 1 calc R . .
H20B H 0.4554 0.4094 0.5911 0.205 Uiso 1 1 calc R . .
H20C H 0.4076 0.3403 0.6493 0.205 Uiso 1 1 calc R . .


_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
Zn Br4 2.3638(11) . ?
Zn Br3 2.3972(10) . ?
Zn Br1 2.4113(11) . ?
Zn Br2 2.4464(10) . ?
N1A C11 1.299(8) . ?
N1A C1 1.426(8) . ?
N1A H1A 0.8600 . ?
N1B C23 1.284(8) . ?
N1B C13 1.421(9) . ?
N1B H1B 0.8600 . ?
C1 C2 1.382(9) . ?
C1 C6 1.393(9) . ?
C11 C12 1.464(9) . ?
C11 C10 1.489(10) . ?
C7 N2A 1.430(9) . ?
C7 C9 1.503(10) . ?
C7 C10 1.529(9) . ?
C7 C8 1.539(10) . ?
C2 C3 1.384(9) . ?
C2 H2 0.9300 . ?
C6 N2A 1.354(9) . ?
C6 C5 1.407(9) . ?
N2A H2A 0.8600 . ?
C22 C23 1.489(9) . ?
C22 C19 1.510(9) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C5 C4 1.359(10) . ?
C5 H5 0.9300 . ?
C3 C4 1.372(10) . ?
C3 H3 0.9300 . ?
C13 C18 1.358(10) . ?
C13 C14 1.371(10) . ?
C19 N2B 1.454(9) . ?
C19 C20 1.456(11) . ?
C19 C21 1.560(11) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C4 H4 0.9300 . ?
N2B C18 1.413(10) . ?
N2B H2B 0.8600 . ?
C23 C24 1.440(10) . ?
C14 C15 1.341(10) . ?
C14 H14 0.9300 . ?
C18 C17 1.385(11) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C17 C16 1.375(11) . ?
C17 H17 0.9300 . ?
C16 C15 1.378(11) . ?
C16 H16 0.9300 . ?
C15 H15 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 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
Br4 Zn Br3 108.27(4) . . ?
Br4 Zn Br1 110.69(4) . . ?
Br3 Zn Br1 112.50(4) . . ?
Br4 Zn Br2 113.89(4) . . ?
Br3 Zn Br2 106.12(4) . . ?
Br1 Zn Br2 105.35(4) . . ?
C11 N1A C1 133.3(6) . . ?
C11 N1A H1A 113.3 . . ?
C1 N1A H1A 113.3 . . ?
C23 N1B C13 127.6(7) . . ?
C23 N1B H1B 116.2 . . ?
C13 N1B H1B 116.2 . . ?
C2 C1 C6 120.9(6) . . ?
C2 C1 N1A 113.6(6) . . ?
C6 C1 N1A 125.5(6) . . ?
N1A C11 C12 119.4(7) . . ?
N1A C11 C10 119.5(6) . . ?
C12 C11 C10 121.1(7) . . ?
N2A C7 C9 110.9(7) . . ?
N2A C7 C10 110.3(6) . . ?
C9 C7 C10 110.6(6) . . ?
N2A C7 C8 106.6(6) . . ?
C9 C7 C8 109.7(7) . . ?
C10 C7 C8 108.7(6) . . ?
C1 C2 C3 121.3(7) . . ?
C1 C2 H2 119.3 . . ?
C3 C2 H2 119.3 . . ?
N2A C6 C1 127.1(6) . . ?
N2A C6 C5 116.7(7) . . ?
C1 C6 C5 116.2(7) . . ?
C6 N2A C7 130.0(6) . . ?
C6 N2A H2A 115.0 . . ?
C7 N2A H2A 115.0 . . ?
C23 C22 C19 113.8(6) . . ?
C23 C22 H22A 108.8 . . ?
C19 C22 H22A 108.8 . . ?
C23 C22 H22B 108.8 . . ?
C19 C22 H22B 108.8 . . ?
H22A C22 H22B 107.7 . . ?
C4 C5 C6 122.4(7) . . ?
C4 C5 H5 118.8 . . ?
C6 C5 H5 118.8 . . ?
C4 C3 C2 118.3(7) . . ?
C4 C3 H3 120.8 . . ?
C2 C3 H3 120.8 . . ?
C18 C13 C14 120.0(7) . . ?
C18 C13 N1B 121.9(6) . . ?
C14 C13 N1B 118.0(7) . . ?
N2B C19 C20 111.2(8) . . ?
N2B C19 C22 109.7(6) . . ?
C20 C19 C22 112.6(7) . . ?
N2B C19 C21 105.2(7) . . ?
C20 C19 C21 108.5(9) . . ?
C22 C19 C21 109.4(7) . . ?
C11 C10 C7 114.3(6) . . ?
C11 C10 H10A 108.7 . . ?
C7 C10 H10A 108.7 . . ?
C11 C10 H10B 108.7 . . ?
C7 C10 H10B 108.7 . . ?
H10A C10 H10B 107.6 . . ?
C5 C4 C3 120.8(7) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C18 N2B C19 122.8(7) . . ?
C18 N2B H2B 118.6 . . ?
C19 N2B H2B 118.6 . . ?
N1B C23 C24 119.8(7) . . ?
N1B C23 C22 117.6(7) . . ?
C24 C23 C22 121.7(7) . . ?
C15 C14 C13 122.4(8) . . ?
C15 C14 H14 118.8 . . ?
C13 C14 H14 118.8 . . ?
C13 C18 C17 119.0(7) . . ?
C13 C18 N2B 119.7(7) . . ?
C17 C18 N2B 120.6(8) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C16 C17 C18 119.6(8) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
C17 C16 C15 121.0(8) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C14 C15 C16 118.0(8) . . ?
C14 C15 H15 121.0 . . ?
C16 C15 H15 121.0 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?

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
C11 N1A C1 C2 -162.4(7) . . . . ?
C11 N1A C1 C6 17.5(11) . . . . ?
C1 N1A C11 C12 -177.7(7) . . . . ?
C1 N1A C11 C10 4.4(11) . . . . ?
C6 C1 C2 C3 0.8(10) . . . . ?
N1A C1 C2 C3 -179.3(6) . . . . ?
C2 C1 C6 N2A -179.9(8) . . . . ?
N1A C1 C6 N2A 0.2(12) . . . . ?
C2 C1 C6 C5 -0.5(10) . . . . ?
N1A C1 C6 C5 179.6(6) . . . . ?
C1 C6 N2A C7 5.4(14) . . . . ?
C5 C6 N2A C7 -174.0(8) . . . . ?
C9 C7 N2A C6 77.3(11) . . . . ?
C10 C7 N2A C6 -45.5(12) . . . . ?
C8 C7 N2A C6 -163.3(9) . . . . ?
N2A C6 C5 C4 -179.9(8) . . . . ?
C1 C6 C5 C4 0.7(11) . . . . ?
C1 C2 C3 C4 -1.2(11) . . . . ?
C23 N1B C13 C18 -33.9(12) . . . . ?
C23 N1B C13 C14 147.3(8) . . . . ?
C23 C22 C19 N2B -47.7(9) . . . . ?
C23 C22 C19 C20 -172.1(8) . . . . ?
C23 C22 C19 C21 67.3(9) . . . . ?
N1A C11 C10 C7 -57.5(9) . . . . ?
C12 C11 C10 C7 124.7(7) . . . . ?
N2A C7 C10 C11 77.4(8) . . . . ?
C9 C7 C10 C11 -45.7(9) . . . . ?
C8 C7 C10 C11 -166.1(7) . . . . ?
C6 C5 C4 C3 -1.1(12) . . . . ?
C2 C3 C4 C5 1.3(11) . . . . ?
C20 C19 N2B C18 89.4(11) . . . . ?
C22 C19 N2B C18 -35.8(12) . . . . ?
C21 C19 N2B C18 -153.4(9) . . . . ?
C13 N1B C23 C24 179.0(7) . . . . ?
C13 N1B C23 C22 -11.4(12) . . . . ?
C19 C22 C23 N1B 75.8(9) . . . . ?
C19 C22 C23 C24 -114.8(8) . . . . ?
C18 C13 C14 C15 0.5(13) . . . . ?
N1B C13 C14 C15 179.3(8) . . . . ?
C14 C13 C18 C17 1.7(11) . . . . ?
N1B C13 C18 C17 -177.1(7) . . . . ?
C14 C13 C18 N2B 171.9(7) . . . . ?
N1B C13 C18 N2B -6.9(11) . . . . ?
C19 N2B C18 C13 67.9(12) . . . . ?
C19 N2B C18 C17 -122.1(9) . . . . ?
C13 C18 C17 C16 -3.0(12) . . . . ?
N2B C18 C17 C16 -173.1(8) . . . . ?
C18 C17 C16 C15 2.2(13) . . . . ?
C13 C14 C15 C16 -1.3(14) . . . . ?
C17 C16 C15 C14 0.0(14) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1A H1A Br2 0.86 2.71 3.566(5) 171.2 1_565
N1B H1B Br1 0.86 2.86 3.578(6) 141.6 2_656
N2A H2A Br3 0.86 3.02 3.806(7) 153.0 2_655
N2B H2B Br1 0.86 2.82 3.576(6) 147.4 .
C22 H22A Br4 0.97 2.91 3.876(7) 173.5 3_666

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.51
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.017
_refine_diff_density_min         -0.898
_refine_diff_density_rms         0.109
