# 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 2021

####################################################################### 
# 
# 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_1_LTP
_database_code_depnum_ccdc_archive 'CCDC 2108708'
loop_
_audit_author_name
_audit_author_address
'Yu-hui Tan'
;Jiangxi University of Science and Technology
China
;
_audit_update_record             
;
2021-10-06 deposited with the CCDC.	2021-10-12 downloaded from the CCDC.
;
_audit_creation_date             2021-10-02
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br6 Sn, 2(C8 H18 Br N)'
_chemical_formula_sum            'C16 H36 Br8 N2 Sn'
_chemical_formula_weight         1014.44
_chemical_melting_point          ?
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'
Sn Sn -0.6537 1.4246 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   14.4401(14)
_cell_length_b                   14.7764(13)
_cell_length_c                   13.9147(12)
_cell_angle_alpha                90
_cell_angle_beta                 90.855(3)
_cell_angle_gamma                90
_cell_volume                     2968.7(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7294
_cell_measurement_temperature    300
_cell_measurement_theta_max      27.451
_cell_measurement_theta_min      2.821
_shelx_estimated_absorpt_T_max   0.204
_shelx_estimated_absorpt_T_min   0.128
_exptl_absorpt_coefficient_mu    11.636
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.3055
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1421 before and 0.0930 after correction.
The Ratio of minimum to maximum transmission is 0.4097.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic light colourless'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.270
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0983
_diffrn_reflns_av_unetI/netI     0.0687
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16738
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.822
_diffrn_ambient_temperature      300
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1735
_reflns_number_total             2625
_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       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         1.180
_refine_diff_density_min         -1.599
_refine_diff_density_rms         0.185
_refine_ls_extinction_coef       0.00116(10)
_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   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         2625
_refine_ls_number_restraints     112
_refine_ls_R_factor_all          0.1101
_refine_ls_R_factor_gt           0.0610
_refine_ls_restrained_S_all      1.012
_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)+120.9526P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1101
_refine_ls_wR_factor_ref         0.1331
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C7A-C8B
 1.5 with sigma of 0.02
 N2-C7A = N2-C6A = N2-C6B
 1.51 with sigma of 0.02
 C8B-C7B
 1.5 with sigma of 0.02
 N2-C6A \\sim N2-C6B \\sim N2-C6B_$1 \\sim N2-C6A_$1 \\sim N2-C7A \\sim
N2-C7A_$1
 with sigma of 0.01
 C5B-C6B \\sim C5A-C6A
 with sigma of 0.01
 Br5B-C5B \\sim Br5A-C5A
 with sigma of 0.01
 Sn1-Br5 \\sim Sn1-Br4
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C5B \\sim C6A \\sim C6B \\sim C7A \\sim C8B: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C8A \\sim C7B \\sim C8B \\sim C7A: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
Br4 \\sim Br5: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
Br5B \\sim Br5A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
Uanis(C6B) \\sim Ueq, Uanis(C6A) \\sim Ueq, Uanis(C5A) \\sim Ueq, Uanis(C5B)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: Br3(0.5) Br4(0.94) C8B(0.5) H8BA(0.5) H8BB(0.5) H8BC(0.5) C7A(0.5)
 H7AA(0.5) H7AB(0.5) Br5A(0.25) C6A(0.5) H6AA(0.5) H6AB(0.5) C5A(0.5) H5AA(0.5)
 H5AB(0.5) C5B(0.5) H5BA(0.5) H5BB(0.5) C6B(0.5) H6BA(0.5) H6BB(0.5) Br5B(0.25)
 C7B(0.5) H7BA(0.5) H7BB(0.5) C8A(0.5) H8AA(0.5) H8AB(0.5) H8AC(0.5) Br5(0.06)
5.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C2(H2A,H2B), C4(H4A,H4B), C7A(H7AA,H7AB), C6A(H6AA,H6AB),
 C5A(H5AA,H5AB), C5B(H5BA,H5BB), C6B(H6BA,H6BB), C7B(H7BA,H7BB)
5.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C8B(H8BA,H8BB,H8BC), C8A(H8AA,H8AB,H8AC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Sn1 Sn 0.750000 0.250000 1.000000 0.0314(3) Uani 1 2 d DS . P . .
Br2 Br 0.57986(9) 0.28522(10) 1.04313(11) 0.0577(5) Uani 1 1 d . . . . .
Br1 Br 0.71242(10) 0.07782(8) 1.00642(11) 0.0553(4) Uani 1 1 d . . . . .
Br3 Br 0.8265(2) 0.3082(2) 0.5832(2) 0.0707(9) Uani 0.5 1 d . . P . .
N1 N 1.000000 0.4843(9) 0.750000 0.035(3) Uani 1 2 d S T P . .
C3 C 0.9628(10) 0.4276(8) 0.6675(9) 0.051(3) Uani 1 1 d . . . . .
H3A H 0.935773 0.467883 0.619681 0.061 Uiso 1 1 calc R U . . .
H3B H 1.014347 0.396790 0.637907 0.061 Uiso 1 1 calc R U . . .
C2 C 1.0777(8) 0.5425(9) 0.7124(9) 0.047(3) Uani 1 1 d . . . . .
H2A H 1.106235 0.573796 0.766484 0.057 Uiso 1 1 calc R U . . .
H2B H 1.124194 0.502896 0.685527 0.057 Uiso 1 1 calc R U . . .
C1 C 1.0515(11) 0.6118(11) 0.6376(11) 0.078(5) Uani 1 1 d . . . . .
H1A H 1.023241 0.582051 0.583229 0.117 Uiso 1 1 calc R U . . .
H1B H 1.105956 0.643355 0.617500 0.117 Uiso 1 1 calc R U . . .
H1C H 1.008466 0.654115 0.664251 0.117 Uiso 1 1 calc R U . . .
C4 C 0.8925(13) 0.3592(12) 0.6935(11) 0.085(6) Uani 1 1 d . . . . .
H4A H 0.848014 0.386937 0.735927 0.102 Uiso 1 1 calc R U . . .
H4B H 0.922838 0.310589 0.728619 0.102 Uiso 1 1 calc R U . . .
Br4 Br 0.70302(16) 0.25149(15) 0.82042(12) 0.0518(6) Uani 0.94 1 d D U P A 1
N2 N 0.500000 0.4791(11) 0.750000 0.064(5) Uani 1 2 d DS T P . .
C8B C 0.659(3) 0.560(4) 0.775(3) 0.099(9) Uani 0.5 1 d D U P B 2
H8BA H 0.628960 0.602207 0.732240 0.149 Uiso 0.5 1 calc R U P B 2
H8BB H 0.700148 0.522274 0.738954 0.149 Uiso 0.5 1 calc R U P B 2
H8BC H 0.692983 0.591864 0.823558 0.149 Uiso 0.5 1 calc R U P B 2
C7A C 0.556(2) 0.5647(18) 0.760(3) 0.098(8) Uani 0.5 1 d D U P C 1
H7AA H 0.573237 0.583658 0.695312 0.117 Uiso 0.5 1 calc R U P C 1
H7AB H 0.516480 0.611294 0.785198 0.117 Uiso 0.5 1 calc R U P C 1
Br5A Br 0.6639(18) 0.3423(17) 0.527(3) 0.094(6) Uani 0.25 1 d D U P C 1
C6A C 0.525(3) 0.459(2) 0.6471(11) 0.095(7) Uani 0.5 1 d D U P C 1
H6AA H 0.468720 0.445719 0.610495 0.114 Uiso 0.5 1 calc R U P C 1
H6AB H 0.553549 0.511689 0.619099 0.114 Uiso 0.5 1 calc R U P C 1
C5A C 0.589(3) 0.381(3) 0.640(3) 0.115(15) Uani 0.5 1 d D U P C 1
H5AA H 0.551939 0.328722 0.657079 0.138 Uiso 0.5 1 calc R U P C 1
H5AB H 0.633029 0.389340 0.692503 0.138 Uiso 0.5 1 calc R U P C 1
C5B C 0.591(2) 0.434(2) 0.603(2) 0.088(7) Uani 0.5 1 d D U P C 2
H5BA H 0.627839 0.487184 0.616339 0.105 Uiso 0.5 1 calc R U P C 2
H5BB H 0.543994 0.449850 0.555683 0.105 Uiso 0.5 1 calc R U P C 2
C6B C 0.545(2) 0.4050(17) 0.692(2) 0.087(7) Uani 0.5 1 d D U P C 2
H6BA H 0.590891 0.375241 0.733167 0.104 Uiso 0.5 1 calc R U P C 2
H6BB H 0.498318 0.360497 0.675640 0.104 Uiso 0.5 1 calc R U P C 2
Br5B Br 0.6739(19) 0.3383(18) 0.546(3) 0.099(7) Uani 0.25 1 d D U P C 2
C7B C 0.587(2) 0.501(3) 0.821(3) 0.096(8) Uani 0.5 1 d D U P B 2
H7BA H 0.564063 0.531945 0.877834 0.115 Uiso 0.5 1 calc R U P B 2
H7BB H 0.615117 0.445040 0.841664 0.115 Uiso 0.5 1 calc R U P B 2
C8A C 0.637(3) 0.563(4) 0.816(4) 0.105(9) Uani 0.5 1 d . U P C 1
H8AA H 0.681521 0.523552 0.786854 0.157 Uiso 0.5 1 calc R U P C 1
H8AB H 0.623189 0.541996 0.878934 0.157 Uiso 0.5 1 calc R U P C 1
H8AC H 0.662524 0.623242 0.819683 0.157 Uiso 0.5 1 calc R U P C 1
Br5 Br 0.730(3) 0.220(2) 0.8184(8) 0.051(8) Uani 0.06 1 d D U P A 2


_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
Sn1 Br2 2.5906(13) . ?
Sn1 Br2 2.5906(13) 7_657 ?
Sn1 Br1 2.6033(13) 7_657 ?
Sn1 Br1 2.6033(12) . ?
Sn1 Br4 2.5796(15) 7_657 ?
Sn1 Br4 2.5796(15) . ?
Sn1 Br5 2.578(10) . ?
Sn1 Br5 2.578(10) 7_657 ?
Br3 C4 1.946(15) . ?
Br3 Br5A 2.71(2) 7_656 ?
N1 C3 1.513(14) 2_756 ?
N1 C3 1.513(14) . ?
N1 C2 1.513(13) 2_756 ?
N1 C2 1.513(13) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.481(18) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C1 1.505(18) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
N2 C7A 1.510(11) 2_656 ?
N2 C7A 1.510(11) . ?
N2 C6A 1.511(11) . ?
N2 C6A 1.511(11) 2_656 ?
N2 C6B 1.512(11) . ?
N2 C6B 1.512(11) 2_656 ?
N2 C7B 1.62(3) 2_656 ?
N2 C7B 1.62(3) . ?
C8B H8BA 0.9600 . ?
C8B H8BB 0.9600 . ?
C8B H8BC 0.9600 . ?
C8B C7B 1.50(2) . ?
C7A H7AA 0.9700 . ?
C7A H7AB 0.9700 . ?
C7A C8A 1.39(6) . ?
Br5A C5A 2.01(3) . ?
C6A H6AA 0.9700 . ?
C6A H6AB 0.9700 . ?
C6A C5A 1.47(3) . ?
C5A H5AA 0.9700 . ?
C5A H5AB 0.9700 . ?
C5B H5BA 0.9700 . ?
C5B H5BB 0.9700 . ?
C5B C6B 1.48(3) . ?
C5B Br5B 2.02(3) . ?
C6B H6BA 0.9700 . ?
C6B H6BB 0.9700 . ?
C7B H7BA 0.9700 . ?
C7B H7BB 0.9700 . ?
C8A H8AA 0.9600 . ?
C8A H8AB 0.9600 . ?
C8A H8AC 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
Br2 Sn1 Br2 180.0 . 7_657 ?
Br2 Sn1 Br1 90.61(5) 7_657 . ?
Br2 Sn1 Br1 90.61(5) . 7_657 ?
Br2 Sn1 Br1 89.39(5) 7_657 7_657 ?
Br2 Sn1 Br1 89.40(5) . . ?
Br1 Sn1 Br1 180.0 . 7_657 ?
Br4 Sn1 Br2 89.20(6) . . ?
Br4 Sn1 Br2 89.20(6) 7_657 7_657 ?
Br4 Sn1 Br2 90.80(6) 7_657 . ?
Br4 Sn1 Br2 90.80(6) . 7_657 ?
Br4 Sn1 Br1 89.41(6) . . ?
Br4 Sn1 Br1 89.41(6) 7_657 7_657 ?
Br4 Sn1 Br1 90.60(6) 7_657 . ?
Br4 Sn1 Br1 90.59(6) . 7_657 ?
Br4 Sn1 Br4 180.0 . 7_657 ?
Br5 Sn1 Br2 80.4(8) 7_657 . ?
Br5 Sn1 Br2 99.6(8) . . ?
Br5 Sn1 Br1 98.9(7) 7_657 . ?
Br5 Sn1 Br1 81.1(7) . . ?
Br5 Sn1 Br5 180.0 7_657 . ?
C4 Br3 Br5A 137.4(10) . 7_656 ?
C3 N1 C3 112.8(13) 2_756 . ?
C2 N1 C3 108.0(7) . . ?
C2 N1 C3 108.7(7) . 2_756 ?
C2 N1 C3 108.7(7) 2_756 . ?
C2 N1 C3 108.0(7) 2_756 2_756 ?
C2 N1 C2 110.7(13) 2_756 . ?
N1 C3 H3A 108.4 . . ?
N1 C3 H3B 108.4 . . ?
H3A C3 H3B 107.5 . . ?
C4 C3 N1 115.4(10) . . ?
C4 C3 H3A 108.4 . . ?
C4 C3 H3B 108.4 . . ?
N1 C2 H2A 108.2 . . ?
N1 C2 H2B 108.2 . . ?
H2A C2 H2B 107.3 . . ?
C1 C2 N1 116.5(10) . . ?
C1 C2 H2A 108.2 . . ?
C1 C2 H2B 108.2 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Br3 C4 H4A 108.8 . . ?
Br3 C4 H4B 108.8 . . ?
C3 C4 Br3 113.6(10) . . ?
C3 C4 H4A 108.8 . . ?
C3 C4 H4B 108.8 . . ?
H4A C4 H4B 107.7 . . ?
C7A N2 C7A 66(3) . 2_656 ?
C7A N2 C6A 103(2) . 2_656 ?
C7A N2 C6A 97(2) 2_656 2_656 ?
C7A N2 C6A 97(2) . . ?
C7A N2 C6A 103(2) 2_656 . ?
C7A N2 C6B 115(2) 2_656 2_656 ?
C7A N2 C6B 143(2) . 2_656 ?
C7A N2 C7B 107(2) . 2_656 ?
C7A N2 C7B 50.5(18) 2_656 2_656 ?
C6A N2 C6A 157(3) . 2_656 ?
C6A N2 C6B 118(2) . 2_656 ?
C6A N2 C6B 40.7(18) 2_656 2_656 ?
C6A N2 C7B 115(2) 2_656 2_656 ?
C6A N2 C7B 69.7(18) . 2_656 ?
C6B N2 C7B 98(2) . . ?
C6B N2 C7B 99.2(19) 2_656 . ?
C7B N2 C7B 156(3) 2_656 . ?
H8BA C8B H8BB 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
C7B C8B H8BA 109.5 . . ?
C7B C8B H8BB 109.5 . . ?
C7B C8B H8BC 109.5 . . ?
N2 C7A H7AA 107.6 . . ?
N2 C7A H7AB 107.6 . . ?
H7AA C7A H7AB 107.0 . . ?
C8A C7A N2 119(3) . . ?
C8A C7A H7AA 107.6 . . ?
C8A C7A H7AB 107.6 . . ?
N2 C6A H6AA 109.2 . . ?
N2 C6A H6AB 109.2 . . ?
H6AA C6A H6AB 107.9 . . ?
C5A C6A N2 112(2) . . ?
C5A C6A H6AA 109.2 . . ?
C5A C6A H6AB 109.2 . . ?
Br5A C5A H5AA 105.3 . . ?
Br5A C5A H5AB 105.3 . . ?
C6A C5A Br5A 128(3) . . ?
C6A C5A H5AA 105.3 . . ?
C6A C5A H5AB 105.3 . . ?
H5AA C5A H5AB 106.0 . . ?
H5BA C5B H5BB 107.6 . . ?
C6B C5B H5BA 108.7 . . ?
C6B C5B H5BB 108.7 . . ?
C6B C5B Br5B 114(2) . . ?
Br5B C5B H5BA 108.7 . . ?
Br5B C5B H5BB 108.7 . . ?
N2 C6B H6BA 108.2 . . ?
N2 C6B H6BB 108.2 . . ?
C5B C6B N2 116(2) . . ?
C5B C6B H6BA 108.2 . . ?
C5B C6B H6BB 108.2 . . ?
H6BA C6B H6BB 107.4 . . ?
N2 C7B H7BA 109.0 . . ?
N2 C7B H7BB 109.0 . . ?
C8B C7B N2 113(3) . . ?
C8B C7B H7BA 109.0 . . ?
C8B C7B H7BB 109.0 . . ?
H7BA C7B H7BB 107.8 . . ?
C7A C8A H8AA 109.5 . . ?
C7A C8A H8AB 109.5 . . ?
C7A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 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
N1 C3 C4 Br3 166.5(10) . . . . ?
C3 N1 C3 C4 53.7(11) 2_756 . . . ?
C3 N1 C2 C1 64.3(15) . . . . ?
C3 N1 C2 C1 -173.0(12) 2_756 . . . ?
C2 N1 C3 C4 173.8(13) . . . . ?
C2 N1 C3 C4 -66.0(15) 2_756 . . . ?
C2 N1 C2 C1 -54.6(11) 2_756 . . . ?
N2 C6A C5A Br5A -166(3) . . . . ?
C7A N2 C7A C8A 151(6) 2_656 . . . ?
C7A N2 C6A C5A 174(3) 2_656 . . . ?
C7A N2 C6A C5A 107(3) . . . . ?
C6A N2 C7A C8A -108(4) . . . . ?
C6A N2 C7A C8A 60(4) 2_656 . . . ?
C6A N2 C6A C5A -39(3) 2_656 . . . ?
C6B N2 C6B C5B 168(4) 2_656 . . . ?
C6B N2 C7B C8B 168(4) 2_656 . . . ?
C6B N2 C7B C8B 79(4) . . . . ?
Br5B C5B C6B N2 167(2) . . . . ?
C7B N2 C6B C5B 71(3) 2_656 . . . ?
C7B N2 C6B C5B -93(3) . . . . ?
C7B N2 C7B C8B -57(3) 2_656 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
