# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_cu_154166_br_0m
_database_code_depnum_ccdc_archive 'CCDC 2518216'
loop_
_audit_author_name
_audit_author_address
'Qi Wu'
;Wuhan Textile University
China
;
_audit_update_record             
;
2025-12-23 deposited with the CCDC.	2026-02-18 downloaded from the CCDC.
;
_audit_creation_date             2024-11-13
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br3 Sn, C8 H20 N'
_chemical_formula_sum            'C8 H20 Br3 N Sn'
_chemical_formula_weight         488.67
_chemical_absolute_configuration ?
_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 0.0181 0.0091 '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 -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn 0.0259 5.4591 '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      orthorhombic
_space_group_IT_number           36
_space_group_name_H-M_alt        'C m c 21'
_space_group_name_Hall           'C 2c -2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x, -y, z+1/2'
'-x, y, z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z'

_cell_length_a                   10.0466(3)
_cell_length_b                   17.0996(5)
_cell_length_c                   8.7161(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1497.36(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5697
_cell_measurement_temperature    223.00
_cell_measurement_theta_max      68.23
_cell_measurement_theta_min      5.07
_shelx_estimated_absorpt_T_max   0.235
_shelx_estimated_absorpt_T_min   0.210
_exptl_absorpt_coefficient_mu    22.681
_exptl_absorpt_correction_T_max  0.3201
_exptl_absorpt_correction_T_min  0.1338
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1530 before and 0.1055 after correction.
The Ratio of minimum to maximum transmission is 0.4180.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic whiteish colourless'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.168
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_av_unetI/netI     0.0477
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5055
_diffrn_reflns_point_group_measured_fraction_full 0.879
_diffrn_reflns_point_group_measured_fraction_max 0.876
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.233
_diffrn_reflns_theta_min         5.173
_diffrn_ambient_temperature      223.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.655
_reflns_Friedel_fraction_full    0.753
_reflns_Friedel_fraction_max     0.747
_reflns_number_gt                1266
_reflns_number_total             1274
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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         2.679
_refine_diff_density_min         -0.839
_refine_diff_density_rms         0.212
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.13(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     108
_refine_ls_number_reflns         1274
_refine_ls_number_restraints     198
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0506
_refine_ls_restrained_S_all      1.099
_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)+(0.1055P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1266
_refine_ls_wR_factor_ref         0.1267
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.87(2)
 0.13(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 N1-C1 = N1-C3 = N1-C5 = N1-C7
 1.46 with sigma of 0.01
 C1-C3 = C3-C7
 2.5 with sigma of 0.01
 C1-C3 = C3-C5
 2.5 with sigma of 0.01
 C5-C6 = C8-C7 = C3-C4 = C1-C2
 1.48 with sigma of 0.01
 C7-C5 = C5-C1
 2.5 with sigma of 0.01
 C5-C7 = C7-C1
 2.5 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.01 and sigma
for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
6. Others
 Fixed Sof: N1(0.5) C1(0.5) H1A(0.5) H1B(0.5) C2(0.5) H2A(0.5) H2B(0.5)
 H2C(0.5) C3(0.5) H3A(0.5) H3B(0.5) C4(0.5) H4A(0.5) H4B(0.5) H4C(0.5) C5(0.5)
 H5A(0.5) H5B(0.5) C6(0.5) H6A(0.5) H6B(0.5) H6C(0.5) C7(0.5) H7A(0.5) H7B(0.5)
 C8(0.5) H8A(0.5) H8B(0.5) H8C(0.5)
7.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C3(H3A,H3B), C5(H5A,H5B), C7(H7A,H7B)
7.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C8(H8A,H8B,H8C)
;
_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 0.500000 0.50900(5) 0.44101(15) 0.0421(4) Uani 1 2 d S TU P . .
Br1 Br 0.500000 0.62801(10) 0.6414(2) 0.0589(5) Uani 1 2 d S TU P . .
Br2 Br 0.30540(11) 0.57526(8) 0.27585(18) 0.0576(4) Uani 1 1 d . U . . .
N1 N -0.0070(16) 0.6595(6) 0.7246(12) 0.039(2) Uani 0.5 1 d D U P A -1
C1 C -0.1212(14) 0.6266(9) 0.8195(19) 0.044(4) Uani 0.5 1 d D U P A -1
H1A H -0.178224 0.594936 0.752581 0.053 Uiso 0.5 1 calc R U P A -1
H1B H -0.084500 0.591848 0.898299 0.053 Uiso 0.5 1 calc R U P A -1
C2 C -0.204(3) 0.6870(14) 0.895(3) 0.055(5) Uani 0.5 1 d D U P A -1
H2A H -0.240562 0.722036 0.818552 0.082 Uiso 0.5 1 calc R U P A -1
H2B H -0.150110 0.716501 0.967007 0.082 Uiso 0.5 1 calc R U P A -1
H2C H -0.276622 0.661875 0.950345 0.082 Uiso 0.5 1 calc R U P A -1
C3 C 0.0735(16) 0.7164(9) 0.821(2) 0.051(4) Uani 0.5 1 d D U P A -1
H3A H 0.148043 0.735720 0.759648 0.061 Uiso 0.5 1 calc R U P A -1
H3B H 0.017021 0.761277 0.846643 0.061 Uiso 0.5 1 calc R U P A -1
C4 C 0.127(3) 0.6836(17) 0.966(3) 0.070(6) Uani 0.5 1 d D U P A -1
H4A H 0.171344 0.634231 0.945060 0.104 Uiso 0.5 1 calc R U P A -1
H4B H 0.055048 0.675027 1.038076 0.104 Uiso 0.5 1 calc R U P A -1
H4C H 0.190801 0.719947 1.010218 0.104 Uiso 0.5 1 calc R U P A -1
C5 C 0.0825(13) 0.5934(8) 0.6736(19) 0.040(4) Uani 0.5 1 d D U P A -1
H5A H 0.160816 0.616334 0.623918 0.048 Uiso 0.5 1 calc R U P A -1
H5B H 0.113687 0.565902 0.765470 0.048 Uiso 0.5 1 calc R U P A -1
C6 C 0.025(2) 0.5347(13) 0.568(3) 0.049(6) Uani 0.5 1 d D U P A -1
H6A H -0.011891 0.561024 0.478771 0.074 Uiso 0.5 1 calc R U P A -1
H6B H -0.044801 0.505972 0.619920 0.074 Uiso 0.5 1 calc R U P A -1
H6C H 0.094109 0.498756 0.535126 0.074 Uiso 0.5 1 calc R U P A -1
C7 C -0.0639(17) 0.7021(11) 0.5868(16) 0.050(4) Uani 0.5 1 d D U P A -1
H7A H -0.127482 0.667494 0.535320 0.059 Uiso 0.5 1 calc R U P A -1
H7B H -0.113299 0.747884 0.623337 0.059 Uiso 0.5 1 calc R U P A -1
C8 C 0.036(3) 0.729(2) 0.473(4) 0.077(8) Uani 0.5 1 d D U P A -1
H8A H -0.003314 0.726876 0.370761 0.116 Uiso 0.5 1 calc R U P A -1
H8B H 0.112686 0.694432 0.476108 0.116 Uiso 0.5 1 calc R U P A -1
H8C H 0.062675 0.781698 0.495958 0.116 Uiso 0.5 1 calc R U P A -1


_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 Br1 2.682(2) . ?
Sn1 Br2 2.6792(14) 4_655 ?
Sn1 Br2 2.6792(14) . ?
N1 C1 1.522(11) . ?
N1 C3 1.521(11) . ?
N1 C5 1.511(11) . ?
N1 C7 1.517(10) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 C2 1.484(13) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 H2C 0.9700 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 C4 1.483(13) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 H4C 0.9700 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 C6 1.480(12) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 H6C 0.9700 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 C8 1.481(13) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 H8C 0.9700 . ?

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 Br1 91.67(5) . . ?
Br2 Sn1 Br1 91.67(5) 4_655 . ?
Br2 Sn1 Br2 93.73(7) . 4_655 ?
C3 N1 C1 109.6(8) . . ?
C5 N1 C1 109.4(8) . . ?
C5 N1 C3 108.9(10) . . ?
C5 N1 C7 110.5(8) . . ?
C7 N1 C1 108.9(10) . . ?
C7 N1 C3 109.4(9) . . ?
N1 C1 H1A 108.7 . . ?
N1 C1 H1B 108.7 . . ?
H1A C1 H1B 107.6 . . ?
C2 C1 N1 114.1(14) . . ?
C2 C1 H1A 108.7 . . ?
C2 C1 H1B 108.7 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C3 H3A 108.5 . . ?
N1 C3 H3B 108.5 . . ?
H3A C3 H3B 107.5 . . ?
C4 C3 N1 115.1(15) . . ?
C4 C3 H3A 108.5 . . ?
C4 C3 H3B 108.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 H5A 108.0 . . ?
N1 C5 H5B 108.0 . . ?
H5A C5 H5B 107.2 . . ?
C6 C5 N1 117.2(12) . . ?
C6 C5 H5A 108.0 . . ?
C6 C5 H5B 108.0 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N1 C7 H7A 108.5 . . ?
N1 C7 H7B 108.5 . . ?
H7A C7 H7B 107.5 . . ?
C8 C7 N1 115.2(16) . . ?
C8 C7 H7A 108.5 . . ?
C8 C7 H7B 108.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?

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
_geom_hbond_publ_flag
C5 H5B Br2 0.98 3.09 3.758(13) 126.7 3_565 yes

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
C1 N1 C3 C4 57(2) . . . . ?
C1 N1 C5 C6 65(2) . . . . ?
C1 N1 C7 C8 -172(2) . . . . ?
C3 N1 C1 C2 51.9(19) . . . . ?
C3 N1 C5 C6 -175.4(19) . . . . ?
C3 N1 C7 C8 68(2) . . . . ?
C5 N1 C1 C2 171.3(17) . . . . ?
C5 N1 C3 C4 -63(2) . . . . ?
C5 N1 C7 C8 -52(2) . . . . ?
C7 N1 C1 C2 -67.8(18) . . . . ?
C7 N1 C3 C4 176(2) . . . . ?
C7 N1 C5 C6 -55(2) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.87(2)
2 0.13(2)

####################################################################### 
# 
# 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_cu_154166_1_0m
_database_code_depnum_ccdc_archive 'CCDC 2518217'
loop_
_audit_author_name
_audit_author_address
'Qi Wu'
;Wuhan Textile University
China
;
_audit_update_record             
;
2025-12-23 deposited with the CCDC.	2026-02-18 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT342_cu_154166_1_0m      
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.05313 Ang.
RESPONSE: This error is caused by a slight disorder in the organic part.
;
# Added during the CSD deposition process: Tuesday 23 December 2025 02:04 AM
# end Validation Reply Form

_audit_creation_date             2024-11-13
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br3 Sn, C8 H20 N'
_chemical_formula_sum            'C8 H20 Br3 N Sn'
_chemical_formula_weight         488.67
_chemical_absolute_configuration ?
_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 0.0181 0.0091 '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 -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn 0.0259 5.4591 '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           9
_space_group_name_H-M_alt        'C 1 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'

_cell_length_a                   17.1273(7)
_cell_length_b                   33.1220(13)
_cell_length_c                   13.2631(5)
_cell_angle_alpha                90
_cell_angle_beta                 127.506(2)
_cell_angle_gamma                90
_cell_volume                     5968.7(4)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    9880
_cell_measurement_temperature    223.0
_cell_measurement_theta_max      68.37
_cell_measurement_theta_min      3.52
_shelx_estimated_absorpt_T_max   0.209
_shelx_estimated_absorpt_T_min   0.209
_exptl_absorpt_coefficient_mu    22.760
_exptl_absorpt_correction_T_max  0.3201
_exptl_absorpt_correction_T_min  0.0961
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1631 before and 0.0979 after correction.
The Ratio of minimum to maximum transmission is 0.3002.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic whiteish colourless'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.175
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3680
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_av_unetI/netI     0.0637
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            18370
_diffrn_reflns_point_group_measured_fraction_full 0.780
_diffrn_reflns_point_group_measured_fraction_max 0.775
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.485
_diffrn_reflns_theta_min         2.668
_diffrn_ambient_temperature      223.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.586
_reflns_Friedel_fraction_full    0.580
_reflns_Friedel_fraction_max     0.574
_reflns_number_gt                7963
_reflns_number_total             8509
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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         3.953
_refine_diff_density_min         -2.786
_refine_diff_density_rms         0.537
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.147(14)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     483
_refine_ls_number_reflns         8509
_refine_ls_number_restraints     798
_refine_ls_R_factor_all          0.0871
_refine_ls_R_factor_gt           0.0839
_refine_ls_restrained_S_all      1.036
_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)+(0.1916P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2198
_refine_ls_wR_factor_ref         0.2276
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.853(14)
 0.147(14)
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C23-C31
 1.48 with sigma of 0.01
 C15-C29 = C25-C11
 1.48 with sigma of 0.01
 C21-C3
 1.48 with sigma of 0.01
 N4-C21 = N4-C15 = N4-C23 = N4-C25 = N3-C2 = N3-C17 = N3-C32 = N3-C22
 1.46 with sigma of 0.01
 N4-C29
 2.5 with sigma of 0.01
 N3-C8
 2.5 with sigma of 0.01
 C17-C8
 1.48 with sigma of 0.01
 H23b-H29c
 2.45 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.01 and sigma
for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
6.a Riding coordinates:
 C11(H11a,H11b,H11c), C3(H3a,H3b,H3c), C31(H31a,H31b,H31c)
6.b Secondary CH2 refined with riding coordinates:
 C6(H6a,H6b), C10(H10a,H10b), C12(H12a,H12b), C14(H14a,H14b), C20(H20a,H20b),
 C22(H22a,H22b), C32(H32a,H32b), C2(H2a,H2b), C17(H17a,H17b), C9(H9a,H9b),
 C5(H5a,H5b), C21(H21a,H21b), C23(H23a,H23b), C25(H25a,H25b), C13(H13a,H13b),
 C15(H15a,H15b)
6.c Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c), C4(H4a,H4b,H4c), C8(H8a,H8b,H8c), C16(H16a,H16b,H16c),
 C18(H18a,H18b,H18c), C24(H24a,H24b,H24c), C26(H26a,H26b,H26c), C28(H28a,H28b,
 H28c), C30(H30a,H30b,H30c), C19(H19a,H19b,H19c), C27(H27a,H27b,H27c), C7(H7a,
 H7b,H7c), C29(H29a,H29b,H29c)
;
_atom_sites_solution_hydrogens   mixed
_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 1.05023(9) 0.63009(4) 0.45058(13) 0.0323(3) Uani 1 1 d . U . . .
Sn4 Sn 0.84064(9) 0.61939(4) 0.52374(12) 0.0290(3) Uani 1 1 d . U . . .
Sn2 Sn 0.30103(10) 0.62427(4) 0.44058(13) 0.0335(4) Uani 1 1 d . U . . .
Sn3 Sn 0.57885(10) 0.62663(4) 0.50534(13) 0.0338(4) Uani 1 1 d . U . . .
Br1 Br 0.75607(17) 0.55655(7) 0.5510(2) 0.0361(5) Uani 1 1 d . U . . .
Br4 Br 0.18433(18) 0.56277(8) 0.4012(3) 0.0447(6) Uani 1 1 d . U . . .
Br6 Br 0.61024(18) 0.66255(9) 0.3499(2) 0.0467(6) Uani 1 1 d . U . . .
Br8 Br 0.9659(2) 0.69272(8) 0.4833(3) 0.0531(7) Uani 1 1 d . U . . .
Br10 Br 0.47581(18) 0.68986(7) 0.4915(3) 0.0448(6) Uani 1 1 d . U . . .
Br12 Br 0.79463(19) 0.59101(8) 0.3063(2) 0.0435(6) Uani 1 1 d . U . . .
Br3 Br 0.46440(18) 0.58791(8) 0.6418(2) 0.0448(6) Uani 1 1 d . U . . .
Br7 Br 0.3222(2) 0.59280(9) 0.2707(3) 0.0509(6) Uani 1 1 d . U . . .
Br2 Br 1.01792(17) 0.58203(7) 0.6641(3) 0.0465(6) Uani 1 1 d . U . . .
Br9 Br 0.7438(2) 0.65742(7) 0.7128(2) 0.0470(6) Uani 1 1 d . U . . .
Br5 Br 1.0428(2) 0.67076(8) 0.2684(3) 0.0518(6) Uani 1 1 d . U . . .
Br11 Br 1.23363(19) 0.65400(9) 0.6410(3) 0.0521(6) Uani 1 1 d . U . . .
N1 N 0.7735(12) 0.7857(5) 0.5535(16) 0.031(3) Uani 1 1 d . U . . .
N4 N 0.6697(16) 0.7031(6) -0.0172(19) 0.058(4) Uani 1 1 d D U . . .
N2 N 0.4223(16) 0.5409(6) -0.0218(19) 0.041(3) Uani 1 1 d . U . . .
N3 N 0.9340(13) 0.5471(5) 0.9850(18) 0.050(4) Uani 1 1 d D U . . .
C1 C 0.6552(17) 0.7739(8) 0.605(3) 0.046(5) Uani 1 1 d . U . . .
H1A H 0.594654 0.782093 0.524567 0.068 Uiso 1 1 calc R U . . .
H1B H 0.649095 0.777884 0.672454 0.068 Uiso 1 1 calc R U . . .
H1C H 0.667783 0.745633 0.601065 0.068 Uiso 1 1 calc R U . . .
C4 C 0.750(2) 0.5297(8) 0.832(3) 0.055(6) Uani 1 1 d . U . . .
H4A H 0.687394 0.542381 0.767458 0.083 Uiso 1 1 calc R U . . .
H4B H 0.749918 0.520228 0.900880 0.083 Uiso 1 1 calc R U . . .
H4C H 0.760440 0.507108 0.794813 0.083 Uiso 1 1 calc R U . . .
C6 C 0.8154(15) 0.7433(6) 0.588(2) 0.037(4) Uani 1 1 d . U . . .
H6A H 0.763646 0.725011 0.570629 0.044 Uiso 1 1 calc R U . . .
H6B H 0.831230 0.735727 0.530786 0.044 Uiso 1 1 calc R U . . .
C8 C 1.0633(18) 0.5047(9) 1.003(3) 0.069(7) Uani 1 1 d D U . . .
H8A H 1.072386 0.487980 0.950433 0.104 Uiso 1 1 calc R U . . .
H8B H 1.075349 0.488702 1.072140 0.104 Uiso 1 1 calc R U . . .
H8C H 1.109106 0.527141 1.036610 0.104 Uiso 1 1 calc R U . . .
C10 C 0.493(2) 0.5068(10) -0.013(3) 0.061(5) Uani 1 1 d . U . . .
H10A H 0.522312 0.490910 0.064771 0.074 Uiso 1 1 calc R U . . .
H10B H 0.454664 0.488598 -0.085754 0.074 Uiso 1 1 calc R U . . .
C12 C 0.7399(15) 0.7992(6) 0.632(2) 0.034(4) Uani 1 1 d . U . . .
H12A H 0.795436 0.797240 0.722487 0.040 Uiso 1 1 calc R U . . .
H12B H 0.719450 0.827526 0.612871 0.040 Uiso 1 1 calc R U . . .
C14 C 0.345(2) 0.5180(8) -0.027(3) 0.053(5) Uani 1 1 d . U . . .
H14A H 0.375607 0.501603 0.050158 0.063 Uiso 1 1 calc R U . . .
H14B H 0.310928 0.499611 -0.100058 0.063 Uiso 1 1 calc R U . . .
C16 C 0.6371(19) 0.8238(9) 0.360(3) 0.055(6) Uani 1 1 d . U . . .
H16A H 0.606710 0.824294 0.270213 0.083 Uiso 1 1 calc R U . . .
H16B H 0.681915 0.846456 0.401902 0.083 Uiso 1 1 calc R U . . .
H16C H 0.586514 0.825702 0.371905 0.083 Uiso 1 1 calc R U . . .
C18 C 0.902(3) 0.5414(10) 1.153(3) 0.074(7) Uani 1 1 d . U . . .
H18A H 0.840339 0.555692 1.094729 0.110 Uiso 1 1 calc R U . . .
H18B H 0.951890 0.560190 1.215275 0.110 Uiso 1 1 calc R U . . .
H18C H 0.893149 0.520252 1.195441 0.110 Uiso 1 1 calc R U . . .
C20 C 0.6908(16) 0.7866(7) 0.415(2) 0.040(4) Uani 1 1 d . U . . .
H20A H 0.717153 0.778875 0.369631 0.048 Uiso 1 1 calc R U . . .
H20B H 0.643669 0.765638 0.397715 0.048 Uiso 1 1 calc R U . . .
C22 C 0.934(3) 0.5229(9) 1.078(3) 0.065(5) Uani 1 1 d D U . . .
H22A H 1.001644 0.512793 1.140746 0.078 Uiso 1 1 calc R U . . .
H22B H 0.892601 0.499242 1.033544 0.078 Uiso 1 1 calc R U . . .
C24 C 0.266(2) 0.5473(11) -0.039(3) 0.072(7) Uani 1 1 d . U . . .
H24A H 0.210061 0.550105 -0.127439 0.107 Uiso 1 1 calc R U . . .
H24B H 0.296071 0.573623 -0.004584 0.107 Uiso 1 1 calc R U . . .
H24C H 0.245056 0.536304 0.008659 0.107 Uiso 1 1 calc R U . . .
C26 C 0.900(2) 0.7367(8) 0.714(3) 0.060(7) Uani 1 1 d . U . . .
H26A H 0.935428 0.713347 0.716580 0.090 Uiso 1 1 calc R U . . .
H26B H 0.880420 0.731809 0.768000 0.090 Uiso 1 1 calc R U . . .
H26C H 0.942313 0.760228 0.744509 0.090 Uiso 1 1 calc R U . . .
C28 C 0.574(3) 0.5259(11) -0.011(4) 0.072(7) Uani 1 1 d . U . . .
H28A H 0.551411 0.529844 -0.097502 0.108 Uiso 1 1 calc R U . . .
H28B H 0.631357 0.508407 0.033841 0.108 Uiso 1 1 calc R U . . .
H28C H 0.591712 0.551834 0.031873 0.108 Uiso 1 1 calc R U . . .
C30 C 1.013(2) 0.6091(9) 0.967(3) 0.061(7) Uani 1 1 d . U . . .
H30A H 0.967108 0.601061 0.878143 0.092 Uiso 1 1 calc R U . . .
H30B H 1.079807 0.605456 0.995284 0.092 Uiso 1 1 calc R U . . .
H30C H 1.002362 0.637322 0.974843 0.092 Uiso 1 1 calc R U . . .
C32 C 0.996(2) 0.5831(8) 1.048(3) 0.070(6) Uani 1 1 d D U . . .
H32A H 1.060446 0.574286 1.123688 0.084 Uiso 1 1 calc R U . . .
H32B H 0.966135 0.600033 1.076314 0.084 Uiso 1 1 calc R U . . .
C2 C 0.8334(16) 0.5607(9) 0.883(3) 0.067(6) Uani 1 1 d D U . . .
H2A H 0.831869 0.569991 0.811913 0.080 Uiso 1 1 calc R U . . .
H2B H 0.818964 0.584085 0.914666 0.080 Uiso 1 1 calc R U . . .
C17 C 0.9618(17) 0.5202(9) 0.925(2) 0.070(6) Uani 1 1 d D U . . .
H17A H 0.950032 0.534507 0.852065 0.084 Uiso 1 1 calc R U . . .
H17B H 0.917166 0.496985 0.891209 0.084 Uiso 1 1 calc R U . . .
C9 C 0.473(2) 0.5697(9) 0.076(3) 0.063(6) Uani 1 1 d . U . . .
H9A H 0.426674 0.590347 0.062493 0.076 Uiso 1 1 calc R U . . .
H9B H 0.522478 0.582983 0.072415 0.076 Uiso 1 1 calc R U . . .
C19 C 0.529(3) 0.5498(10) 0.220(3) 0.071(7) Uani 1 1 d . U . . .
H19A H 0.480399 0.538827 0.227645 0.106 Uiso 1 1 calc R U . . .
H19B H 0.566734 0.570640 0.284143 0.106 Uiso 1 1 calc R U . . .
H19C H 0.573297 0.528485 0.233308 0.106 Uiso 1 1 calc R U . . .
C5 C 0.377(2) 0.5621(9) -0.148(3) 0.058(5) Uani 1 1 d . U . . .
H5A H 0.337050 0.584769 -0.156053 0.070 Uiso 1 1 calc R U . . .
H5B H 0.430209 0.573191 -0.148195 0.070 Uiso 1 1 calc R U . . .
C21 C 0.672(3) 0.6626(7) 0.029(4) 0.084(7) Uani 1 1 d D U . . .
H21A H 0.613070 0.659382 0.023665 0.101 Uiso 1 1 calc R U . . .
H21B H 0.728871 0.661499 0.119324 0.101 Uiso 1 1 calc R U . . .
C11 C 0.486(3) 0.7063(15) -0.198(5) 0.101(10) Uani 1 1 d D U . . .
H11A H 0.445535 0.685538 -0.259980 0.151 Uiso 1 1 d R U . . .
H11B H 0.459965 0.732718 -0.235660 0.151 Uiso 1 1 d R U . . .
H11C H 0.484435 0.703218 -0.125810 0.151 Uiso 1 1 d R U . . .
C23 C 0.665(3) 0.7362(9) 0.053(3) 0.082(7) Uani 1 1 d D U . . .
H23A H 0.597314 0.746122 0.000692 0.098 Uiso 1 1 calc R U . . .
H23B H 0.706189 0.758255 0.058983 0.098 Uiso 1 1 calc DR U . . .
C3 C 0.679(4) 0.6273(11) -0.034(4) 0.114(12) Uani 1 1 d D U . . .
H3A H 0.614819 0.622329 -0.114317 0.171 Uiso 1 1 d R U . . .
H3B H 0.699349 0.603739 0.020043 0.171 Uiso 1 1 d R U . . .
H3C H 0.726399 0.632789 -0.049437 0.171 Uiso 1 1 d R U . . .
C25 C 0.588(2) 0.7022(13) -0.154(2) 0.087(7) Uani 1 1 d D U . . .
H25A H 0.592705 0.676556 -0.187360 0.105 Uiso 1 1 calc R U . . .
H25B H 0.599958 0.723783 -0.193870 0.105 Uiso 1 1 calc R U . . .
C13 C 0.8533(16) 0.8162(7) 0.585(2) 0.040(4) Uani 1 1 d . U . . .
H13A H 0.823860 0.843171 0.563075 0.047 Uiso 1 1 calc R U . . .
H13B H 0.904898 0.815730 0.677450 0.047 Uiso 1 1 calc R U . . .
C27 C 0.9017(18) 0.8102(8) 0.522(3) 0.050(5) Uani 1 1 d . U . . .
H27A H 0.858451 0.820130 0.435295 0.075 Uiso 1 1 calc R U . . .
H27B H 0.914309 0.781685 0.521301 0.075 Uiso 1 1 calc R U . . .
H27C H 0.963328 0.824936 0.568513 0.075 Uiso 1 1 calc R U . . .
C7 C 0.316(3) 0.5363(11) -0.259(3) 0.074(7) Uani 1 1 d . U . . .
H7A H 0.284904 0.552402 -0.335813 0.111 Uiso 1 1 calc R U . . .
H7B H 0.265778 0.523600 -0.257545 0.111 Uiso 1 1 calc R U . . .
H7C H 0.356569 0.515638 -0.258395 0.111 Uiso 1 1 calc R U . . .
C29 C 0.783(3) 0.7446(11) -0.035(4) 0.096(10) Uani 1 1 d D U . . .
H29A H 0.725343 0.761857 -0.077419 0.144 Uiso 1 1 calc R U . . .
H29B H 0.797294 0.738182 -0.093889 0.144 Uiso 1 1 calc R U . . .
H29C H 0.838805 0.758608 0.038011 0.144 Uiso 1 1 calc DR U . . .
C15 C 0.7642(19) 0.7072(9) 0.006(4) 0.085(6) Uani 1 1 d D U . . .
H15A H 0.771037 0.684492 -0.035349 0.102 Uiso 1 1 calc R U . . .
H15B H 0.816096 0.704275 0.097914 0.102 Uiso 1 1 calc R U . . .
C31 C 0.695(4) 0.7288(12) 0.183(3) 0.110(11) Uani 1 1 d D U . . .
H31A H 0.672462 0.702158 0.183137 0.165 Uiso 1 1 d R U . . .
H31B H 0.664292 0.748888 0.200647 0.165 Uiso 1 1 d R U . . .
H31C H 0.766332 0.730218 0.246737 0.165 Uiso 1 1 d R U . . .


_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 Br8 2.710(3) . ?
Sn1 Br5 2.701(3) . ?
Sn1 Br11 2.686(3) . ?
Sn4 Br1 2.683(2) . ?
Sn4 Br12 2.656(3) . ?
Sn4 Br2 2.708(3) . ?
Sn2 Br4 2.673(3) . ?
Sn2 Br3 2.704(3) . ?
Sn2 Br7 2.699(3) . ?
Sn3 Br6 2.703(3) . ?
Sn3 Br10 2.672(3) . ?
Sn3 Br9 2.670(3) . ?
N1 C6 1.51(3) . ?
N1 C12 1.53(2) . ?
N1 C20 1.49(3) . ?
N1 C13 1.54(3) . ?
N4 C21 1.463(13) . ?
N4 C23 1.470(13) . ?
N4 C25 1.467(13) . ?
N4 C15 1.457(13) . ?
N2 C10 1.61(3) . ?
N2 C14 1.50(3) . ?
N2 C9 1.41(4) . ?
N2 C5 1.53(3) . ?
N3 C22 1.473(12) . ?
N3 C32 1.472(13) . ?
N3 C2 1.471(13) . ?
N3 C17 1.455(12) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 H1C 0.9700 . ?
C1 C12 1.52(3) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 H4C 0.9700 . ?
C4 C2 1.54(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 C26 1.41(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 H8C 0.9700 . ?
C8 C17 1.473(12) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 C28 1.51(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 C24 1.59(4) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 H16C 0.9700 . ?
C16 C20 1.44(3) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 H18C 0.9700 . ?
C18 C22 1.52(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 H24C 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 H26C 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 H28C 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 H30C 0.9700 . ?
C30 C32 1.54(4) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 C19 1.67(4) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 H19C 0.9700 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 C7 1.45(5) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 C3 1.481(13) . ?
C11 H11A 0.9699 . ?
C11 H11B 0.9704 . ?
C11 H11C 0.9702 . ?
C11 C25 1.487(13) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 C31 1.484(13) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9699 . ?
C3 H3C 0.9702 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 C27 1.51(3) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 H27C 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 H7C 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 H29C 0.9700 . ?
C29 C15 1.472(13) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C31 H31A 0.9698 . ?
C31 H31B 0.9699 . ?
C31 H31C 0.9702 . ?

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
Br5 Sn1 Br8 91.27(10) . . ?
Br11 Sn1 Br8 93.19(10) . . ?
Br11 Sn1 Br5 94.90(10) . . ?
Br1 Sn4 Br2 91.39(8) . . ?
Br12 Sn4 Br1 92.54(8) . . ?
Br12 Sn4 Br2 92.98(9) . . ?
Br4 Sn2 Br3 93.14(9) . . ?
Br4 Sn2 Br7 90.39(9) . . ?
Br7 Sn2 Br3 93.90(9) . . ?
Br10 Sn3 Br6 91.85(9) . . ?
Br9 Sn3 Br6 92.33(10) . . ?
Br9 Sn3 Br10 90.67(9) . . ?
C6 N1 C12 111.8(17) . . ?
C6 N1 C13 110.3(15) . . ?
C12 N1 C13 105.1(15) . . ?
C20 N1 C6 108.1(16) . . ?
C20 N1 C12 111.3(15) . . ?
C20 N1 C13 110.2(18) . . ?
C21 N4 C23 115(2) . . ?
C21 N4 C25 105(3) . . ?
C25 N4 C23 115(3) . . ?
C15 N4 C21 104(2) . . ?
C15 N4 C23 106(3) . . ?
C15 N4 C25 111(2) . . ?
C14 N2 C10 105(2) . . ?
C14 N2 C5 110(2) . . ?
C9 N2 C10 113(2) . . ?
C9 N2 C14 115(2) . . ?
C9 N2 C5 109(2) . . ?
C5 N2 C10 105(2) . . ?
C32 N3 C22 109(2) . . ?
C2 N3 C22 110(2) . . ?
C2 N3 C32 108(2) . . ?
C17 N3 C22 107(2) . . ?
C17 N3 C32 116(2) . . ?
C17 N3 C2 106(2) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C12 C1 H1A 109.5 . . ?
C12 C1 H1B 109.5 . . ?
C12 C1 H1C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
N1 C6 H6A 108.0 . . ?
N1 C6 H6B 108.0 . . ?
H6A C6 H6B 107.2 . . ?
C26 C6 N1 117(2) . . ?
C26 C6 H6A 108.0 . . ?
C26 C6 H6B 108.0 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C17 C8 H8A 109.5 . . ?
C17 C8 H8B 109.5 . . ?
C17 C8 H8C 109.5 . . ?
N2 C10 H10A 109.5 . . ?
N2 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
C28 C10 N2 111(2) . . ?
C28 C10 H10A 109.5 . . ?
C28 C10 H10B 109.5 . . ?
N1 C12 H12A 109.1 . . ?
N1 C12 H12B 109.1 . . ?
C1 C12 N1 112.4(17) . . ?
C1 C12 H12A 109.1 . . ?
C1 C12 H12B 109.1 . . ?
H12A C12 H12B 107.9 . . ?
N2 C14 H14A 109.3 . . ?
N2 C14 H14B 109.3 . . ?
N2 C14 C24 112(2) . . ?
H14A C14 H14B 108.0 . . ?
C24 C14 H14A 109.3 . . ?
C24 C14 H14B 109.3 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C20 C16 H16A 109.5 . . ?
C20 C16 H16B 109.5 . . ?
C20 C16 H16C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C22 C18 H18A 109.5 . . ?
C22 C18 H18B 109.5 . . ?
C22 C18 H18C 109.5 . . ?
N1 C20 H20A 107.7 . . ?
N1 C20 H20B 107.7 . . ?
C16 C20 N1 118(2) . . ?
C16 C20 H20A 107.7 . . ?
C16 C20 H20B 107.7 . . ?
H20A C20 H20B 107.1 . . ?
N3 C22 C18 120(2) . . ?
N3 C22 H22A 107.2 . . ?
N3 C22 H22B 107.2 . . ?
C18 C22 H22A 107.2 . . ?
C18 C22 H22B 107.2 . . ?
H22A C22 H22B 106.8 . . ?
C14 C24 H24A 109.5 . . ?
C14 C24 H24B 109.5 . . ?
C14 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C6 C26 H26A 109.5 . . ?
C6 C26 H26B 109.5 . . ?
C6 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C10 C28 H28A 109.5 . . ?
C10 C28 H28B 109.5 . . ?
C10 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C30 H30A 109.5 . . ?
C32 C30 H30B 109.5 . . ?
C32 C30 H30C 109.5 . . ?
N3 C32 C30 116(2) . . ?
N3 C32 H32A 108.3 . . ?
N3 C32 H32B 108.3 . . ?
C30 C32 H32A 108.3 . . ?
C30 C32 H32B 108.3 . . ?
H32A C32 H32B 107.4 . . ?
N3 C2 C4 117(2) . . ?
N3 C2 H2A 108.0 . . ?
N3 C2 H2B 108.0 . . ?
C4 C2 H2A 108.0 . . ?
C4 C2 H2B 108.0 . . ?
H2A C2 H2B 107.3 . . ?
N3 C17 C8 118.1(14) . . ?
N3 C17 H17A 107.8 . . ?
N3 C17 H17B 107.8 . . ?
C8 C17 H17A 107.8 . . ?
C8 C17 H17B 107.8 . . ?
H17A C17 H17B 107.1 . . ?
N2 C9 H9A 108.9 . . ?
N2 C9 H9B 108.9 . . ?
N2 C9 C19 113(2) . . ?
H9A C9 H9B 107.7 . . ?
C19 C9 H9A 108.9 . . ?
C19 C9 H9B 108.9 . . ?
C9 C19 H19A 109.5 . . ?
C9 C19 H19B 109.5 . . ?
C9 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N2 C5 H5A 108.6 . . ?
N2 C5 H5B 108.6 . . ?
H5A C5 H5B 107.6 . . ?
C7 C5 N2 114(2) . . ?
C7 C5 H5A 108.6 . . ?
C7 C5 H5B 108.6 . . ?
N4 C21 H21A 107.6 . . ?
N4 C21 H21B 107.6 . . ?
N4 C21 C3 119(3) . . ?
H21A C21 H21B 107.1 . . ?
C3 C21 H21A 107.6 . . ?
C3 C21 H21B 107.6 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.4 . . ?
C25 C11 H11A 108.8 . . ?
C25 C11 H11B 110.0 . . ?
C25 C11 H11C 109.7 . . ?
N4 C23 H23A 107.4 . . ?
N4 C23 H23B 107.4 . . ?
N4 C23 C31 120(3) . . ?
H23A C23 H23B 107.0 . . ?
C31 C23 H23A 107.4 . . ?
C31 C23 H23B 107.4 . . ?
C21 C3 H3A 109.4 . . ?
C21 C3 H3B 109.6 . . ?
C21 C3 H3C 109.4 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N4 C25 C11 119(3) . . ?
N4 C25 H25A 107.5 . . ?
N4 C25 H25B 107.5 . . ?
C11 C25 H25A 107.5 . . ?
C11 C25 H25B 107.5 . . ?
H25A C25 H25B 107.0 . . ?
N1 C13 H13A 108.0 . . ?
N1 C13 H13B 108.0 . . ?
H13A C13 H13B 107.2 . . ?
C27 C13 N1 117.3(19) . . ?
C27 C13 H13A 108.0 . . ?
C27 C13 H13B 108.0 . . ?
C13 C27 H27A 109.5 . . ?
C13 C27 H27B 109.5 . . ?
C13 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C15 C29 H29A 109.5 . . ?
C15 C29 H29B 109.5 . . ?
C15 C29 H29C 109.5 . . ?
N4 C15 C29 117.8(14) . . ?
N4 C15 H15A 107.9 . . ?
N4 C15 H15B 107.9 . . ?
C29 C15 H15A 107.9 . . ?
C29 C15 H15B 107.9 . . ?
H15A C15 H15B 107.2 . . ?
C23 C31 H31A 107.7 . . ?
C23 C31 H31B 108.6 . . ?
C23 C31 H31C 112.1 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?

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
_geom_hbond_publ_flag
C6 H6A Br9 0.98 3.08 3.85(2) 136.9 . yes
C6 H6B Br8 0.98 3.08 3.97(2) 150.4 . yes
C8 H8A Br4 0.97 2.91 3.81(2) 154.7 2_665 yes
C8 H8B Br2 0.97 3.07 3.93(3) 149.4 2_565 yes
C12 H12A Br10 0.98 3.01 3.97(2) 167.1 4_565 yes
C14 H14B Br4 0.98 3.00 3.52(3) 114.4 2_564 yes
C16 H16A Br8 0.97 3.07 4.01(3) 161.8 4_464 yes
C22 H22B Br1 0.98 3.10 3.88(3) 137.4 2_565 yes
C24 H24A Br2 0.97 2.92 3.81(3) 153.9 1_454 yes
C28 H28B Br1 0.97 2.94 3.84(3) 154.2 2_564 yes
C32 H32A Br4 0.98 2.95 3.80(3) 145.6 1_656 yes
C32 H32B Br5 0.98 3.10 3.85(3) 133.7 1_556 yes
C2 H2A Br1 0.98 2.90 3.75(3) 146.5 . yes
C19 H19B Br1 0.97 3.05 3.69(3) 125.1 . yes
C19 H19B Br6 0.97 3.13 3.99(3) 148.5 . yes
C5 H5A Br11 0.98 3.14 3.84(3) 130.0 1_454 yes
C21 H21B Br12 0.98 3.08 3.76(3) 128.2 . yes
C23 H23A Br8 0.98 2.93 3.77(3) 144.3 4_464 yes
C23 H23B Br11 0.98 3.04 3.78(3) 133.5 4_464 yes
C3 H3A Br3 0.97 2.87 3.80(5) 160.5 1_554 yes
C3 H3B Br12 0.97 3.12 3.85(5) 134.1 . yes
C13 H13B Br6 0.98 2.88 3.66(2) 136.4 4_565 yes
C27 H27C Br6 0.97 3.00 3.68(3) 128.7 4_565 yes
C7 H7A Br4 0.97 2.82 3.71(3) 153.5 1_554 yes
C29 H29C Br10 0.97 3.25 3.78(2) 116.4 4_564 yes

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
C6 N1 C12 C1 -64(2) . . . . ?
C6 N1 C20 C16 178(2) . . . . ?
C6 N1 C13 C27 59(3) . . . . ?
C10 N2 C14 C24 -179(2) . . . . ?
C10 N2 C9 C19 -62(3) . . . . ?
C10 N2 C5 C7 63(3) . . . . ?
C12 N1 C6 C26 -62(3) . . . . ?
C12 N1 C20 C16 55(3) . . . . ?
C12 N1 C13 C27 179(2) . . . . ?
C14 N2 C10 C28 178(2) . . . . ?
C14 N2 C9 C19 58(3) . . . . ?
C14 N2 C5 C7 -49(3) . . . . ?
C20 N1 C6 C26 175(2) . . . . ?
C20 N1 C12 C1 57(2) . . . . ?
C20 N1 C13 C27 -61(2) . . . . ?
C22 N3 C32 C30 173(3) . . . . ?
C22 N3 C2 C4 -42(4) . . . . ?
C22 N3 C17 C8 -68(3) . . . . ?
C32 N3 C22 C18 57(4) . . . . ?
C32 N3 C2 C4 -162(3) . . . . ?
C32 N3 C17 C8 55(4) . . . . ?
C2 N3 C22 C18 -61(4) . . . . ?
C2 N3 C32 C30 -67(4) . . . . ?
C2 N3 C17 C8 175(3) . . . . ?
C17 N3 C22 C18 -176(3) . . . . ?
C17 N3 C32 C30 52(4) . . . . ?
C17 N3 C2 C4 73(3) . . . . ?
C9 N2 C10 C28 -56(3) . . . . ?
C9 N2 C14 C24 56(3) . . . . ?
C9 N2 C5 C7 -176(3) . . . . ?
C5 N2 C10 C28 62(3) . . . . ?
C5 N2 C14 C24 -67(3) . . . . ?
C5 N2 C9 C19 -178(3) . . . . ?
C21 N4 C23 C31 19(5) . . . . ?
C21 N4 C25 C11 80(4) . . . . ?
C21 N4 C15 C29 178(4) . . . . ?
C23 N4 C21 C3 -179(4) . . . . ?
C23 N4 C25 C11 -48(5) . . . . ?
C23 N4 C15 C29 -61(4) . . . . ?
C25 N4 C21 C3 54(5) . . . . ?
C25 N4 C23 C31 142(4) . . . . ?
C25 N4 C15 C29 65(4) . . . . ?
C13 N1 C6 C26 55(3) . . . . ?
C13 N1 C12 C1 176.0(18) . . . . ?
C13 N1 C20 C16 -61(2) . . . . ?
C15 N4 C21 C3 -63(5) . . . . ?
C15 N4 C23 C31 -95(4) . . . . ?
C15 N4 C25 C11 -168(4) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.853(14)
2 0.147(14)

