# Electronic Supplementary Material (ESI) for Chemical Science.
# 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_new1
_database_code_depnum_ccdc_archive 'CCDC 2222445'
loop_
_audit_author_name
_audit_author_address
'Zhao Bingqing'
;Sun YatSen University
China
;
_audit_update_record             
;
2022-11-27 deposited with the CCDC.	2023-05-01 downloaded from the CCDC.
;
_audit_creation_date             2022-11-06
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br6 Te, 2(C4 H11 Br N)'
_chemical_formula_sum            'C8 H22 Br8 N2 Te'
_chemical_formula_weight         913.15
_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 0.0033 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'
Te Te -0.5308 1.6751 '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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   8.5323(5)
_cell_length_b                   9.6457(6)
_cell_length_c                   13.8826(8)
_cell_angle_alpha                90
_cell_angle_beta                 84.748(3)
_cell_angle_gamma                90
_cell_volume                     1137.74(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9914
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      59.02
_cell_measurement_theta_min      2.78
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    15.347
_exptl_absorpt_correction_T_max  0.0828
_exptl_absorpt_correction_T_min  0.0141
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.666
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             832
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0546
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19369
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.105
_diffrn_reflns_theta_min         1.473
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.851
_reflns_Friedel_fraction_full    0.973
_reflns_Friedel_fraction_max     0.957
_reflns_number_gt                4571
_reflns_number_total             4906
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5-beta (Bourhis et al., 2015)'
_refine_diff_density_max         1.627
_refine_diff_density_min         -0.681
_refine_diff_density_rms         0.186
_refine_ls_abs_structure_details 
;
 Flack x determined using 1909 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.17(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     176
_refine_ls_number_reflns         4906
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0604
_refine_ls_restrained_S_all      1.064
_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)+(0.1041P)²+5.8486P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1728
_refine_ls_wR_factor_ref         0.1754
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C2-C1 = C5-C6
 1.51 with sigma of 0.0001
3. Uiso/Uaniso restraints and constraints
Uanis(C4) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
4.a Ternary CH refined with riding coordinates:
 N1(H1), N2(H2)
4.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C5(H5A,H5B), C6(H6A,H6B)
4.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C7(H7A,H7B,H7C), 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
Te1 Te 0.72303(14) 0.3415(12) 0.74060(8) 0.0496(3) Uani 1 1 d . . . . .
Br3 Br 0.7273(3) 0.4802(12) 0.91104(17) 0.0772(6) Uani 1 1 d . . . . .
Br4 Br 0.9560(2) 0.5082(12) 0.67056(15) 0.0612(5) Uani 1 1 d . . . . .
Br5 Br 0.7257(2) 0.2166(12) 0.56808(15) 0.0590(5) Uani 1 1 d . . . . .
Br6 Br 0.9303(3) 0.1515(12) 0.79203(17) 0.0719(6) Uani 1 1 d . . . . .
Br7 Br 0.4771(3) 0.1824(12) 0.81725(16) 0.0660(5) Uani 1 1 d . . . . .
Br8 Br 0.5053(2) 0.5220(12) 0.68806(16) 0.0631(5) Uani 1 1 d . . . . .
Br1 Br 0.2230(4) 0.8098(12) 0.8270(2) 0.1012(10) Uani 1 1 d . . . . .
N1 N 0.278(2) 0.429(3) 0.958(2) 0.089(7) Uani 1 1 d . . . . .
H1 H 0.3410 0.3868 0.9012 0.107 Uiso 1 1 calc R U . . .
C1 C 0.1828(9) 0.6079(19) 0.8625(4) 0.104(11) Uani 1 1 d D . . . .
H1A H 0.0692 0.5924 0.8808 0.125 Uiso 1 1 calc R U . . .
H1B H 0.2164 0.5473 0.8069 0.125 Uiso 1 1 calc R U . . .
C2 C 0.2769(9) 0.5760(19) 0.9467(4) 0.089(8) Uani 1 1 d D . . . .
H2A H 0.3857 0.6112 0.9338 0.107 Uiso 1 1 calc R U . . .
H2B H 0.2281 0.6206 1.0064 0.107 Uiso 1 1 calc R U . . .
C3 C 0.360(4) 0.397(3) 1.0505(19) 0.088(7) Uani 1 1 d . . . . .
H3A H 0.4541 0.4553 1.0514 0.131 Uiso 1 1 calc R U . . .
H3B H 0.3900 0.2994 1.0510 0.131 Uiso 1 1 calc R U . . .
H3C H 0.2874 0.4177 1.1077 0.131 Uiso 1 1 calc R U . . .
C4 C 0.122(4) 0.360(4) 0.970(3) 0.131(14) Uani 1 1 d . U . . .
H4A H 0.1287 0.2775 1.0108 0.196 Uiso 1 1 calc R U . . .
H4B H 0.0907 0.3331 0.9069 0.196 Uiso 1 1 calc R U . . .
H4C H 0.0443 0.4244 1.0014 0.196 Uiso 1 1 calc R U . . .
Br2 Br 0.2661(3) 0.0448(12) 0.56804(16) 0.0658(5) Uani 1 1 d . . . . .
N2 N 0.2527(19) 0.293(2) 0.4103(12) 0.056(3) Uani 1 1 d . . . . .
H2 H 0.2485 0.1901 0.4013 0.067 Uiso 1 1 calc R U . . .
C5 C 0.2587(16) 0.2432(5) 0.5860(4) 0.069(5) Uani 1 1 d D . . . .
H5A H 0.1482 0.2726 0.6016 0.083 Uiso 1 1 calc R U . . .
H5B H 0.3186 0.2685 0.6412 0.083 Uiso 1 1 calc R U . . .
C6 C 0.3270(15) 0.3186(5) 0.4965(4) 0.077(6) Uani 1 1 d D . . . .
H6A H 0.3223 0.4194 0.5098 0.093 Uiso 1 1 calc R U . . .
H6B H 0.4395 0.2930 0.4844 0.093 Uiso 1 1 calc R U . . .
C7 C 0.088(3) 0.345(3) 0.4168(17) 0.071(5) Uani 1 1 d . . . . .
H7A H 0.0271 0.3028 0.4724 0.106 Uiso 1 1 calc R U . . .
H7B H 0.0400 0.3216 0.3574 0.106 Uiso 1 1 calc R U . . .
H7C H 0.0880 0.4464 0.4248 0.106 Uiso 1 1 calc R U . . .
C8 C 0.339(4) 0.352(3) 0.322(2) 0.097(9) Uani 1 1 d . . . . .
H8A H 0.3134 0.2997 0.2655 0.146 Uiso 1 1 calc R U . . .
H8B H 0.4527 0.3462 0.3281 0.146 Uiso 1 1 calc R U . . .
H8C H 0.3090 0.4493 0.3155 0.146 Uiso 1 1 calc 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
Te1 Br3 2.721(3) . ?
Te1 Br4 2.670(2) . ?
Te1 Br5 2.679(2) . ?
Te1 Br6 2.689(2) . ?
Te1 Br7 2.736(2) . ?
Te1 Br8 2.695(2) . ?
Br1 C1 2.03(2) . ?
N1 H1 1.0000 . ?
N1 C2 1.43(3) . ?
N1 C3 1.55(4) . ?
N1 C4 1.48(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.51000(17) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
Br2 C5 1.930(13) . ?
N2 H2 1.0000 . ?
N2 C6 1.426(19) . ?
N2 C7 1.49(3) . ?
N2 C8 1.48(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.51000(16) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?

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
Br3 Te1 Br7 90.49(8) . . ?
Br4 Te1 Br3 87.24(8) . . ?
Br4 Te1 Br5 90.01(7) . . ?
Br4 Te1 Br6 91.21(8) . . ?
Br4 Te1 Br7 177.02(8) . . ?
Br4 Te1 Br8 91.21(7) . . ?
Br5 Te1 Br3 177.01(9) . . ?
Br5 Te1 Br6 88.80(8) . . ?
Br5 Te1 Br7 92.22(7) . . ?
Br5 Te1 Br8 89.89(7) . . ?
Br6 Te1 Br3 92.44(9) . . ?
Br6 Te1 Br7 90.81(8) . . ?
Br6 Te1 Br8 177.25(9) . . ?
Br8 Te1 Br3 88.98(8) . . ?
Br8 Te1 Br7 86.82(7) . . ?
C2 N1 H1 108.9 . . ?
C2 N1 C3 107.0(18) . . ?
C2 N1 C4 116(2) . . ?
C3 N1 H1 108.9 . . ?
C4 N1 H1 108.9 . . ?
C4 N1 C3 107(3) . . ?
Br1 C1 H1A 110.3 . . ?
Br1 C1 H1B 110.3 . . ?
H1A C1 H1B 108.6 . . ?
C2 C1 Br1 107.1(11) . . ?
C2 C1 H1A 110.3 . . ?
C2 C1 H1B 110.3 . . ?
N1 C2 C1 107.2(16) . . ?
N1 C2 H2A 110.3 . . ?
N1 C2 H2B 110.3 . . ?
C1 C2 H2A 110.3 . . ?
C1 C2 H2B 110.3 . . ?
H2A C2 H2B 108.5 . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 N2 H2 107.5 . . ?
C6 N2 C7 112.3(15) . . ?
C6 N2 C8 113.4(19) . . ?
C7 N2 H2 107.5 . . ?
C8 N2 H2 107.5 . . ?
C8 N2 C7 108.4(19) . . ?
Br2 C5 H5A 109.3 . . ?
Br2 C5 H5B 109.3 . . ?
H5A C5 H5B 108.0 . . ?
C6 C5 Br2 111.5(5) . . ?
C6 C5 H5A 109.3 . . ?
C6 C5 H5B 109.3 . . ?
N2 C6 C5 116.0(10) . . ?
N2 C6 H6A 108.3 . . ?
N2 C6 H6B 108.3 . . ?
C5 C6 H6A 108.3 . . ?
C5 C6 H6B 108.3 . . ?
H6A C6 H6B 107.4 . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
N2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
N2 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
N1 H1 Br7 1.00 2.52 3.43(2) 151.0 .

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
Br1 C1 C2 N1 -167.2(10) . . . . ?
C3 N1 C2 C1 -174.5(15) . . . . ?
C4 N1 C2 C1 -55(3) . . . . ?
Br2 C5 C6 N2 59.1(14) . . . . ?
C7 N2 C6 C5 65.6(18) . . . . ?
C8 N2 C6 C5 -171.1(14) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_293k
_database_code_depnum_ccdc_archive 'CCDC 2222447'
loop_
_audit_author_name
_audit_author_address
'Zhao Bingqing'
;Sun YatSen University
China
;
_audit_update_record             
;
2022-11-27 deposited with the CCDC.	2023-05-01 downloaded from the CCDC.
;
_audit_creation_date             2022-10-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br6 Sn, 2(C4 H11 Br N)'
_chemical_formula_sum            'C8 H22 Br8 N2 Sn'
_chemical_formula_weight         904.24
_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           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   17.2270(2)
_cell_length_b                   9.68680(10)
_cell_length_c                   14.0647(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2347.04(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8447
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      76.0010
_cell_measurement_theta_min      4.0200
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    24.555
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.559
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1656
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_av_unetI/netI     0.0446
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10439
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.163
_diffrn_reflns_theta_min         4.058
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  AtlasS2
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.726
_reflns_Friedel_fraction_full    0.960
_reflns_Friedel_fraction_max     0.938
_reflns_number_gt                4608
_reflns_number_total             4747
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    ?
_refine_diff_density_max         1.328
_refine_diff_density_min         -0.669
_refine_diff_density_rms         0.156
_refine_ls_abs_structure_details 
;
 Flack x determined using 1833 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.001(6)
_refine_ls_extinction_coef       0.00085(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         4747
_refine_ls_number_restraints     70
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0406
_refine_ls_restrained_S_all      1.055
_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)+(0.0728P)²+1.3291P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1103
_refine_ls_wR_factor_ref         0.1121
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C1A-C2 = C1-C2
 1.53 with sigma of 0.01
 Br1-C1 = Br1A-C1A
 1.95 with sigma of 0.01
 N1-C3 = N1-C4 = N1-C2
 1.5 with sigma of 0.01
 C4-C2 \\sim C3-C2 \\sim C4-C3
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Br1 \\sim Br1A \\sim N1 \\sim C1 \\sim C1A \\sim C2 \\sim C3 \\sim C4: within
2A with sigma of 0.02 and sigma for terminal atoms of 0.04
4. Others
 Fixed Sof: Br1(0.52038) Br1A(0.47962) C1(0.52038) H1A(0.52038) H1B(0.52038)
 C1A(0.47962) H1AA(0.47962) H1AB(0.47962) H2AA(0.52038) H2AB(0.52038)
 H2BC(0.47962) H2BD(0.47962)
5.a Ternary CH refined with riding coordinates:
 N1(H1), N2(H2)
5.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C1A(H1AA,H1AB), C2(H2AA,H2AB), C2(H2BC,H2BD), C5(H5A,H5B),
 C6(H6A,H6B)
5.c Me refined with riding coordinates:
 C4(H4A,H4B,H4C)
5.d Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.13934(3) 0.28402(5) 0.51982(4) 0.03954(17) Uani 1 1 d . . . . .
Br3 Br 0.13035(7) 0.15744(15) 0.35826(8) 0.0633(3) Uani 1 1 d . . . . .
Br4 Br 0.04062(6) 0.47127(11) 0.47064(9) 0.0584(3) Uani 1 1 d . . . . .
Br5 Br 0.02741(6) 0.12848(10) 0.58243(8) 0.0495(2) Uani 1 1 d . . . . .
Br6 Br 0.15137(8) 0.40126(11) 0.68686(8) 0.0594(3) Uani 1 1 d . . . . .
Br7 Br 0.24183(6) 0.10249(10) 0.57718(9) 0.0519(3) Uani 1 1 d . . . . .
Br8 Br 0.25332(7) 0.43323(12) 0.45646(11) 0.0631(3) Uani 1 1 d . . . . .
Br1 Br 0.4036(10) 0.699(2) 0.5950(12) 0.133(4) Uani 0.5204 1 d D U P A 1
Br1A Br 0.4246(10) 0.7160(19) 0.6070(11) 0.119(3) Uani 0.4796 1 d D U P B 2
N1 N 0.3611(6) 0.3169(11) 0.7062(10) 0.087(4) Uani 1 1 d D U . . .
H1 H 0.3151 0.3071 0.6658 0.105 Uiso 1 1 calc R . . . .
C1 C 0.424(2) 0.501(2) 0.599(2) 0.129(9) Uani 0.5204 1 d D U P A 1
H1A H 0.3987 0.4539 0.5473 0.155 Uiso 0.5204 1 calc R . P A 1
H1B H 0.4796 0.4829 0.5963 0.155 Uiso 0.5204 1 calc R . P A 1
C1A C 0.3512(14) 0.593(2) 0.669(3) 0.118(9) Uani 0.4796 1 d D U P B 2
H1AA H 0.3318 0.6358 0.7269 0.141 Uiso 0.4796 1 calc R . P B 2
H1AB H 0.3075 0.5755 0.6275 0.141 Uiso 0.4796 1 calc R . P B 2
C2 C 0.3911(12) 0.4586(15) 0.6933(15) 0.129(7) Uani 1 1 d D U . . .
H2AA H 0.4311 0.4732 0.7408 0.155 Uiso 0.5204 1 calc R . P A 1
H2AB H 0.3491 0.5218 0.7080 0.155 Uiso 0.5204 1 calc R . P A 1
H2BC H 0.4309 0.4492 0.6449 0.155 Uiso 0.4796 1 calc R . P A 2
H2BD H 0.4187 0.4780 0.7519 0.155 Uiso 0.4796 1 calc R . P A 2
C3 C 0.4191(9) 0.2111(17) 0.6748(16) 0.122(8) Uani 1 1 d D U . . .
H3A H 0.4310 0.2247 0.6088 0.183 Uiso 1 1 calc GR . . . .
H3B H 0.3978 0.1204 0.6837 0.183 Uiso 1 1 calc GR . . . .
H3C H 0.4656 0.2203 0.7118 0.183 Uiso 1 1 calc GR . . . .
C4 C 0.3364(12) 0.2921(19) 0.8065(10) 0.115(7) Uani 1 1 d D U . . .
H4A H 0.3172 0.1995 0.8126 0.173 Uiso 1 1 calc R . . . .
H4B H 0.3799 0.3048 0.8482 0.173 Uiso 1 1 calc R . . . .
H4C H 0.2961 0.3561 0.8232 0.173 Uiso 1 1 calc R . . . .
Br2 Br 0.35947(10) -0.07151(14) 0.33399(10) 0.0710(3) Uani 1 1 d . . . . .
N2 N 0.3809(6) 0.1640(8) 0.1706(7) 0.055(2) Uani 1 1 d . . . . .
H2 H 0.3827 0.0635 0.1629 0.066 Uiso 1 1 calc R . . . .
C5 C 0.3630(10) 0.1266(13) 0.3454(9) 0.073(3) Uani 1 1 d . . . . .
H5A H 0.3304 0.1557 0.3980 0.088 Uiso 1 1 calc R . . . .
H5B H 0.4158 0.1556 0.3588 0.088 Uiso 1 1 calc R . . . .
C6 C 0.3353(9) 0.1937(12) 0.2547(12) 0.075(4) Uani 1 1 d . . . . .
H6A H 0.2823 0.1645 0.2430 0.090 Uiso 1 1 calc R . . . .
H6B H 0.3345 0.2929 0.2641 0.090 Uiso 1 1 calc R . . . .
C7 C 0.4614(8) 0.2142(18) 0.1781(13) 0.087(5) Uani 1 1 d . . . . .
H7A H 0.4612 0.3098 0.1962 0.130 Uiso 1 1 calc GR . . . .
H7B H 0.4869 0.2042 0.1178 0.130 Uiso 1 1 calc GR . . . .
H7C H 0.4886 0.1613 0.2253 0.130 Uiso 1 1 calc GR . . . .
C8 C 0.3465(13) 0.2236(14) 0.0820(12) 0.092(5) Uani 1 1 d . . . . .
H8A H 0.3507 0.3223 0.0838 0.139 Uiso 1 1 calc GR . . . .
H8B H 0.2928 0.1978 0.0778 0.139 Uiso 1 1 calc GR . . . .
H8C H 0.3739 0.1888 0.0277 0.139 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
Sn1 Br3 2.5866(12) . ?
Sn1 Br4 2.5809(11) . ?
Sn1 Br5 2.6007(10) . ?
Sn1 Br6 2.6176(12) . ?
Sn1 Br7 2.6192(11) . ?
Sn1 Br8 2.5958(11) . ?
Br1 C1 1.947(13) . ?
Br1A C1A 1.946(13) . ?
N1 H1 0.9800 . ?
N1 C2 1.478(12) . ?
N1 C3 1.498(11) . ?
N1 C4 1.493(12) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.499(13) . ?
C1A H1AA 0.9700 . ?
C1A H1AB 0.9700 . ?
C1A C2 1.511(13) . ?
C2 H2AA 0.9700 . ?
C2 H2AB 0.9700 . ?
C2 H2BC 0.9700 . ?
C2 H2BD 0.9700 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
Br2 C5 1.927(12) . ?
N2 H2 0.9800 . ?
N2 C6 1.449(16) . ?
N2 C7 1.474(16) . ?
N2 C8 1.494(18) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.51(2) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 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
Br3 Sn1 Br5 88.76(4) . . ?
Br3 Sn1 Br6 177.22(5) . . ?
Br3 Sn1 Br7 89.58(4) . . ?
Br3 Sn1 Br8 90.44(5) . . ?
Br4 Sn1 Br3 93.34(5) . . ?
Br4 Sn1 Br5 90.53(4) . . ?
Br4 Sn1 Br6 89.30(4) . . ?
Br4 Sn1 Br7 176.96(5) . . ?
Br4 Sn1 Br8 90.87(4) . . ?
Br5 Sn1 Br6 90.35(4) . . ?
Br5 Sn1 Br7 90.37(3) . . ?
Br6 Sn1 Br7 87.79(4) . . ?
Br8 Sn1 Br5 178.43(4) . . ?
Br8 Sn1 Br6 90.38(5) . . ?
Br8 Sn1 Br7 88.26(4) . . ?
C2 N1 H1 107.6 . . ?
C2 N1 C3 111.5(9) . . ?
C2 N1 C4 111.4(9) . . ?
C3 N1 H1 107.6 . . ?
C4 N1 H1 107.6 . . ?
C4 N1 C3 111.0(10) . . ?
Br1 C1 H1A 111.1 . . ?
Br1 C1 H1B 111.1 . . ?
H1A C1 H1B 109.1 . . ?
C2 C1 Br1 103.2(15) . . ?
C2 C1 H1A 111.1 . . ?
C2 C1 H1B 111.1 . . ?
Br1A C1A H1AA 109.8 . . ?
Br1A C1A H1AB 109.8 . . ?
H1AA C1A H1AB 108.2 . . ?
C2 C1A Br1A 109.4(15) . . ?
C2 C1A H1AA 109.8 . . ?
C2 C1A H1AB 109.8 . . ?
N1 C2 C1 119.9(16) . . ?
N1 C2 C1A 131.9(16) . . ?
N1 C2 H2AA 107.3 . . ?
N1 C2 H2AB 107.3 . . ?
N1 C2 H2BC 104.3 . . ?
N1 C2 H2BD 104.3 . . ?
C1 C2 H2AA 107.3 . . ?
C1 C2 H2AB 107.3 . . ?
C1A C2 H2BC 104.3 . . ?
C1A C2 H2BD 104.3 . . ?
H2AA C2 H2AB 106.9 . . ?
H2BC C2 H2BD 105.6 . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 N2 H2 107.7 . . ?
C6 N2 C7 112.7(11) . . ?
C6 N2 C8 112.9(12) . . ?
C7 N2 H2 107.7 . . ?
C7 N2 C8 107.8(12) . . ?
C8 N2 H2 107.7 . . ?
Br2 C5 H5A 109.6 . . ?
Br2 C5 H5B 109.6 . . ?
H5A C5 H5B 108.1 . . ?
C6 C5 Br2 110.4(9) . . ?
C6 C5 H5A 109.6 . . ?
C6 C5 H5B 109.6 . . ?
N2 C6 C5 115.7(11) . . ?
N2 C6 H6A 108.4 . . ?
N2 C6 H6B 108.4 . . ?
C5 C6 H6A 108.4 . . ?
C5 C6 H6B 108.4 . . ?
H6A C6 H6B 107.4 . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
N2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
N2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 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
Br1 C1 C2 N1 151.0(17) . . . . ?
Br1A C1A C2 N1 -153.8(17) . . . . ?
C3 N1 C2 C1 51(3) . . . . ?
C3 N1 C2 C1A 147(3) . . . . ?
C4 N1 C2 C1 176(2) . . . . ?
C4 N1 C2 C1A -88(3) . . . . ?
Br2 C5 C6 N2 -61.8(15) . . . . ?
C7 N2 C6 C5 -62.5(15) . . . . ?
C8 N2 C6 C5 175.1(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_pm21n
_database_code_depnum_ccdc_archive 'CCDC 2222446'
loop_
_audit_author_name
_audit_author_address
'Zhao Bingqing'
;Sun YatSen University
China
;
_audit_update_record             
;
2022-11-27 deposited with the CCDC.	2023-05-01 downloaded from the CCDC.
;
_audit_creation_date             2022-10-21
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br6 Te, 2(C4 H11 Br N)'
_chemical_formula_sum            'C8 H22 Br8 N2 Te'
_chemical_formula_weight         913.15
_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 0.0140 0.0070 '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 -0.9500 1.0410 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0240 0.0130 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te 0.1820 5.3580 '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           31
_space_group_name_H-M_alt        'P m 21 n'
_space_group_name_Hall           'P -2ab -2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, y+1/2, -z'
'-x, y, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   8.7336(8)
_cell_length_b                   9.8400(8)
_cell_length_c                   13.8013(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1186.06(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8396
_cell_measurement_temperature    325.00
_cell_measurement_theta_max      44.40
_cell_measurement_theta_min      2.78
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    17.625
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.557
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             832
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            16526
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         59.560
_diffrn_reflns_theta_min         2.785
_diffrn_ambient_temperature      325.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_source                   ?
_reflns_Friedel_coverage         0.873
_reflns_Friedel_fraction_full    0.988
_reflns_Friedel_fraction_max     0.973
_reflns_number_gt                1459
_reflns_number_total             2764
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5-beta (Bourhis et al., 2015)'
_refine_diff_density_max         1.281
_refine_diff_density_min         -0.899
_refine_diff_density_rms         0.171
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.02(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     115
_refine_ls_number_reflns         2764
_refine_ls_number_restraints     107
_refine_ls_R_factor_all          0.1150
_refine_ls_R_factor_gt           0.0823
_refine_ls_restrained_S_all      0.982
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2450
_refine_ls_wR_factor_ref         0.2933
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N2-C6 = N2-C8 = N2-C7
 1.5 with sigma of 0.02
 C1-N1
 2.52 with sigma of 0.02
 C4-C3 = C4-C2 = C3-C2
 2.52 with sigma of 0.02
 N1-C4 = N1-C3 = N1-C2
 1.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Br2 \\sim N2 \\sim C5 \\sim C6 \\sim C7 \\sim C8: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
Uanis(C5) \\sim Ueq, Uanis(Br2) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(N2) \\sim
Ueq, Uanis(C8) \\sim Ueq, Uanis(C7) \\sim Ueq: with sigma of 0.04 and sigma for
terminal atoms of 0.08
Uanis(Br1) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(N1) \\sim
Ueq, Uanis(C4) \\sim Ueq, Uanis(C3) \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.04
Uanis(N1) = Uanis(Br1) = Uanis(C1) = Uanis(C2) = Uanis(C4) = Uanis(C3)
4. Others
 Fixed Sof: Br1(0.5) N1(0.5) H1(0.5) C1(0.5) H1a(0.5) H1b(0.5) C2(0.5)
 H2a(0.5) H2b(0.5) C3(0.5) H3a(0.5) H3b(0.5) H3c(0.5) C4(0.5) H4a(0.5) H4b(0.5)
 H4c(0.5) Br2(0.5) N2(0.5) H2(0.5) C5(0.5) H5a(0.5) H5b(0.5) C6(0.5) H6a(0.5)
 H6b(0.5) C7(0.5) H7a(0.5) H7b(0.5) H7c(0.5) C8(0.5) H8a(0.5) H8b(0.5) H8c(0.5)
5.a Ternary CH refined with riding coordinates:
 N1(H1), N2(H2)
5.b Secondary CH2 refined with riding coordinates:
 C1(H1a,H1b), C2(H2a,H2b), C5(H5a,H5b), C6(H6a,H6b)
5.c Me refined with riding coordinates:
 C3(H3a,H3b,H3c), C4(H4a,H4b,H4c), C7(H7a,H7b,H7c), 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
Te1 Te 0.5000 0.9117(2) 0.74069(16) 0.1303(8) Uani 1 2 d S T P . .
Br3 Br 0.5000 0.7909(4) 0.5680(3) 0.1394(13) Uani 1 2 d S T P . .
Br4 Br 0.7232(3) 1.0851(3) 0.6776(2) 0.1416(10) Uani 1 1 d . . . . .
Br5 Br 0.5000 1.0450(9) 0.9136(4) 0.204(3) Uani 1 2 d S T P . .
Br6 Br 0.2879(6) 0.7413(6) 0.8041(4) 0.2020(19) Uani 1 1 d . . . . .
Br1 Br 0.530(4) 0.916(2) 0.1858(12) 0.314(10) Uani 0.5 1 d . U P A -1
N1 N 0.537(13) 0.536(8) 0.040(5) 0.314(10) Uani 0.5 1 d D U P A -1
H1 H 0.4508 0.5563 -0.0028 0.377 Uiso 0.5 1 calc R U P A -1
C1 C 0.559(17) 0.789(8) 0.073(11) 0.314(10) Uani 0.5 1 d D U P A -1
H1A H 0.4885 0.8109 0.0210 0.377 Uiso 0.5 1 calc R U P A -1
H1B H 0.6632 0.7956 0.0481 0.377 Uiso 0.5 1 calc R U P A -1
C2 C 0.53(2) 0.645(8) 0.114(7) 0.314(10) Uani 0.5 1 d D U P A -1
H2A H 0.6009 0.6263 0.1647 0.377 Uiso 0.5 1 calc R U P A -1
H2B H 0.4263 0.6441 0.1422 0.377 Uiso 0.5 1 calc R U P A -1
C3 C 0.672(15) 0.541(15) -0.027(7) 0.314(10) Uani 0.5 1 d D U P A -1
H3A H 0.6673 0.4663 -0.0712 0.471 Uiso 0.5 1 calc R U P A -1
H3B H 0.6712 0.6251 -0.0622 0.471 Uiso 0.5 1 calc R U P A -1
H3C H 0.7651 0.5353 0.0104 0.471 Uiso 0.5 1 calc R U P A -1
C4 C 0.50(3) 0.395(9) 0.076(8) 0.314(10) Uani 0.5 1 d D U P A -1
H4A H 0.5111 0.3314 0.0237 0.471 Uiso 0.5 1 calc R U P A -1
H4B H 0.5730 0.3708 0.1266 0.471 Uiso 0.5 1 calc R U P A -1
H4C H 0.3996 0.3922 0.1015 0.471 Uiso 0.5 1 calc R U P A -1
Br2 Br 0.498(3) 0.1218(7) 0.4292(4) 0.180(3) Uani 0.5 1 d . U P B -1
N2 N 0.518(6) 0.365(4) 0.591(3) 0.152(12) Uani 0.5 1 d D U P B -1
H2 H 0.5218 0.2673 0.6032 0.182 Uiso 0.5 1 calc R U P B -1
C5 C 0.531(12) 0.324(7) 0.417(5) 0.17(2) Uani 0.5 1 d . U P B -1
H5A H 0.6390 0.3452 0.4234 0.210 Uiso 0.5 1 calc R U P B -1
H5B H 0.4969 0.3553 0.3538 0.210 Uiso 0.5 1 calc R U P B -1
C6 C 0.437(7) 0.399(8) 0.499(4) 0.164(16) Uani 0.5 1 d D U P B -1
H6A H 0.4362 0.4969 0.4887 0.197 Uiso 0.5 1 calc R U P B -1
H6B H 0.3319 0.3672 0.5011 0.197 Uiso 0.5 1 calc R U P B -1
C7 C 0.431(8) 0.441(6) 0.670(5) 0.19(3) Uani 0.5 1 d D U P B -1
H7A H 0.4771 0.4233 0.7314 0.281 Uiso 0.5 1 calc R U P B -1
H7B H 0.4334 0.5366 0.6565 0.281 Uiso 0.5 1 calc R U P B -1
H7C H 0.3263 0.4102 0.6705 0.281 Uiso 0.5 1 calc R U P B -1
C8 C 0.675(6) 0.428(8) 0.586(3) 0.17(2) Uani 0.5 1 d D U P B -1
H8A H 0.7304 0.4080 0.6444 0.259 Uiso 0.5 1 calc R U P B -1
H8B H 0.7292 0.3917 0.5314 0.259 Uiso 0.5 1 calc R U P B -1
H8C H 0.6656 0.5249 0.5790 0.259 Uiso 0.5 1 calc R U P B -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
Te1 Br3 2.664(5) . ?
Te1 Br4 2.734(3) . ?
Te1 Br4 2.734(3) 3_655 ?
Te1 Br5 2.724(7) . ?
Te1 Br6 2.647(4) . ?
Te1 Br6 2.647(4) 3_655 ?
Br1 C1 2.01(13) . ?
N1 H1 0.9800 . ?
N1 C2 1.48(3) . ?
N1 C3 1.50(3) . ?
N1 C4 1.51(3) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.55(12) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
Br2 C5 2.02(7) . ?
N2 H2 0.9800 . ?
N2 C6 1.49(3) . ?
N2 C7 1.52(3) . ?
N2 C8 1.51(3) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.59(10) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 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
Br3 Te1 Br4 89.63(10) . 3_655 ?
Br3 Te1 Br4 89.63(10) . . ?
Br3 Te1 Br5 177.7(2) . . ?
Br4 Te1 Br4 90.99(15) . 3_655 ?
Br5 Te1 Br4 88.77(14) . 3_655 ?
Br5 Te1 Br4 88.77(14) . . ?
Br6 Te1 Br3 90.77(16) 3_655 . ?
Br6 Te1 Br3 90.77(16) . . ?
Br6 Te1 Br4 90.10(15) 3_655 . ?
Br6 Te1 Br4 178.84(16) 3_655 3_655 ?
Br6 Te1 Br4 90.10(15) . 3_655 ?
Br6 Te1 Br4 178.84(16) . . ?
Br6 Te1 Br5 90.86(19) . . ?
Br6 Te1 Br5 90.86(19) 3_655 . ?
Br6 Te1 Br6 88.8(3) . 3_655 ?
C2 N1 H1 103.1 . . ?
C2 N1 C3 116(3) . . ?
C2 N1 C4 116(3) . . ?
C3 N1 H1 103.1 . . ?
C3 N1 C4 113(3) . . ?
C4 N1 H1 103.1 . . ?
Br1 C1 H1A 110.7 . . ?
Br1 C1 H1B 110.7 . . ?
H1A C1 H1B 108.8 . . ?
C2 C1 Br1 105(9) . . ?
C2 C1 H1A 110.7 . . ?
C2 C1 H1B 110.7 . . ?
N1 C2 C1 114(7) . . ?
N1 C2 H2A 108.8 . . ?
N1 C2 H2B 108.8 . . ?
C1 C2 H2A 108.8 . . ?
C1 C2 H2B 108.8 . . ?
H2A C2 H2B 107.7 . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 N2 H2 112.4 . . ?
C6 N2 C7 105(5) . . ?
C6 N2 C8 107(5) . . ?
C7 N2 H2 112.4 . . ?
C8 N2 H2 112.4 . . ?
C8 N2 C7 107(5) . . ?
Br2 C5 H5A 109.9 . . ?
Br2 C5 H5B 109.9 . . ?
H5A C5 H5B 108.3 . . ?
C6 C5 Br2 109(5) . . ?
C6 C5 H5A 109.9 . . ?
C6 C5 H5B 109.9 . . ?
N2 C6 C5 105(5) . . ?
N2 C6 H6A 110.7 . . ?
N2 C6 H6B 110.7 . . ?
C5 C6 H6A 110.7 . . ?
C5 C6 H6B 110.7 . . ?
H6A C6 H6B 108.8 . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
N2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
N2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 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
Br1 C1 C2 N1 178(8) . . . . ?
C3 N1 C2 C1 46(16) . . . . ?
C4 N1 C2 C1 -178(15) . . . . ?
Br2 C5 C6 N2 70(7) . . . . ?
C7 N2 C6 C5 178(5) . . . . ?
C8 N2 C6 C5 65(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 2222448'
loop_
_audit_author_name
_audit_author_address
'Zhao Bingqing'
;Sun YatSen University
China
;
_audit_update_record             
;
2022-11-27 deposited with the CCDC.	2023-05-01 downloaded from the CCDC.
;
_audit_creation_date             2022-10-21
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br6 Sn, 2(C4 H11 Br N)'
_chemical_formula_sum            'C8 H22 Br8 N2 Sn'
_chemical_formula_weight         904.24
_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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   8.7521(7)
_cell_length_b                   9.7104(6)
_cell_length_c                   14.0201(11)
_cell_angle_alpha                90
_cell_angle_beta                 94.430(8)
_cell_angle_gamma                90
_cell_volume                     1187.96(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6537
_cell_measurement_temperature    350(2)
_cell_measurement_theta_max      75.7060
_cell_measurement_theta_min      5.0590
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    24.257
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.03947
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.528
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             828
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0487
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4055
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.922
_diffrn_reflns_theta_min         3.162
_diffrn_ambient_temperature      350
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  AtlasS2
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.880
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                3408
_reflns_number_total             4055
_reflns_special_details          
;
 _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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5-beta (Bourhis et al., 2015)'
_refine_diff_density_max         2.526
_refine_diff_density_min         -1.142
_refine_diff_density_rms         0.244
_refine_ls_abs_structure_details 
;
 Flack x determined using 1066 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.002(14)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         4055
_refine_ls_number_restraints     209
_refine_ls_R_factor_all          0.0885
_refine_ls_R_factor_gt           0.0796
_refine_ls_restrained_S_all      1.044
_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)+(0.1613P)²+3.3367P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2463
_refine_ls_wR_factor_ref         0.2553
_refine_special_details          
;
 Refined as a 4-component twin.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N1-C4 = N1-C2 = N1-C3
 1.5 with sigma of 0.01
 C2-C1
 1.53 with sigma of 0.02
 Br1-C1
 2.05 with sigma of 0.02
 C2A-C1A
 1.53 with sigma of 0.02
 Br1A-C1A
 2.05 with sigma of 0.02
 N2-C8 = N2-C7 = N2-C6
 1.5 with sigma of 0.02
 C6-C5
 1.53 with sigma of 0.02
 Br2-C5
 2.05 with sigma of 0.02
 C5-N2
 2.5 with sigma of 0.02
 N1A-C3A = N1A-C2A = N1A-C4A
 1.5 with sigma of 0.01
 C4-C2 \\sim C4-C3 \\sim C2-C3
 with sigma of 0.02
 C7-C8 \\sim C7-C6 \\sim C8-C6 \\sim N2-C5
 with sigma of 0.04
 C3A-C2A \\sim C3A-C4A \\sim C2A-C4A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Br2 \\sim N2 \\sim C5 \\sim C6 \\sim C7 \\sim C8: within 2A with sigma of 0.02
and sigma for terminal atoms of 0.04 within 2A
Br1 \\sim N1 \\sim C1 \\sim C2 \\sim C3 \\sim C4 \\sim Br1A \\sim N1A \\sim C1A
\\sim C2A \\sim C3A \\sim C4A: within 2A with sigma of 0.02 and sigma for
terminal atoms of 0.04 within 2A
4. Others
 Sof(Br1A)=Sof(N1A)=Sof(H1Aa)=Sof(C1A)=Sof(H1Ab)=Sof(H1Ac)=Sof(C2A)=Sof(H2Aa)=
 Sof(H2Ab)=Sof(C3A)=Sof(H3Aa)=Sof(H3Ab)=Sof(H3Ac)=Sof(C4A)=Sof(H4Aa)=Sof(H4Ab)=
 Sof(H4Ac)=1-FVAR(1)
 Sof(Br1)=Sof(N1)=Sof(H1)=Sof(C1)=Sof(H1a)=Sof(H1b)=Sof(C2)=Sof(H2a)=Sof(H2b)=
 Sof(C3)=Sof(H3a)=Sof(H3b)=Sof(H3c)=Sof(C4)=Sof(H4a)=Sof(H4b)=Sof(H4c)=FVAR(1)
5.a Riding coordinates:
 C3(H3a,H3b,H3c), C7(H7a,H7b,H7c), C8(H8a,H8b,H8c)
5.b Ternary CH refined with riding coordinates:
 N1(H1), N1A(H1Aa), N2(H2)
5.c Secondary CH2 refined with riding coordinates:
 C1(H1a,H1b), C2(H2a,H2b), C1A(H1Ab,H1Ac), C2A(H2Aa,H2Ab), C5(H5a,H5b), C6(H6a,
 H6b)
5.d Me refined with riding coordinates:
 C4A(H4Aa,H4Ab,H4Ac)
5.e Idealised Me refined as rotating group:
 C4(H4a,H4b,H4c), C3A(H3Aa,H3Ab,H3Ac)
;
_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 0.2748(2) 0.3500(2) 0.74160(13) 0.0658(5) Uani 1 1 d . . . . .
Br3 Br 0.2688(4) 0.2329(3) 0.5748(2) 0.0788(8) Uani 1 1 d . . . . .
Br4 Br 0.0555(4) 0.5147(4) 0.6784(3) 0.0837(9) Uani 1 1 d . . . . .
Br5 Br 0.0783(5) 0.1714(4) 0.7938(3) 0.0968(11) Uani 1 1 d . . . . .
Br6 Br 0.2781(6) 0.4758(6) 0.9065(3) 0.1114(14) Uani 1 1 d . . . . .
Br7 Br 0.4979(5) 0.1912(5) 0.8082(3) 0.0974(11) Uani 1 1 d . . . . .
Br8 Br 0.4807(4) 0.5219(4) 0.6891(3) 0.0853(9) Uani 1 1 d . . . . .
Br1 Br 0.740(6) 0.063(4) 0.577(3) 0.100(7) Uani 0.58(3) 1 d D U P A 1
N1 N 0.751(4) 0.303(8) 0.411(3) 0.085(7) Uani 0.58(3) 1 d D U P A 1
H1 H 0.7555 0.2027 0.4023 0.102 Uiso 0.58(3) 1 calc R U P A 1
C1 C 0.779(7) 0.271(4) 0.579(4) 0.088(10) Uani 0.58(3) 1 d D U P A 1
H1A H 0.7578 0.3096 0.6402 0.105 Uiso 0.58(3) 1 calc R U P A 1
H1B H 0.8843 0.2905 0.5672 0.105 Uiso 0.58(3) 1 calc R U P A 1
C2 C 0.670(5) 0.332(5) 0.499(3) 0.083(7) Uani 0.58(3) 1 d D U P A 1
H2A H 0.5704 0.2866 0.4960 0.099 Uiso 0.58(3) 1 calc R U P A 1
H2B H 0.6558 0.4298 0.5078 0.099 Uiso 0.58(3) 1 calc R U P A 1
C3 C 0.912(5) 0.356(6) 0.422(4) 0.088(11) Uani 0.58(3) 1 d D U P A 1
H3A H 0.9669 0.3244 0.3698 0.132 Uiso 0.58(3) 1 d R U P A 1
H3B H 0.9621 0.3230 0.4813 0.132 Uiso 0.58(3) 1 d R U P A 1
H3C H 0.9113 0.4551 0.4229 0.132 Uiso 0.58(3) 1 d R U P A 1
C4 C 0.666(6) 0.363(7) 0.324(3) 0.102(12) Uani 0.58(3) 1 d D U P A 1
H4A H 0.7044 0.4539 0.3125 0.153 Uiso 0.58(3) 1 calc R U P A 1
H4B H 0.5589 0.3682 0.3333 0.153 Uiso 0.58(3) 1 calc R U P A 1
H4C H 0.6806 0.3059 0.2692 0.153 Uiso 0.58(3) 1 calc R U P A 1
Br1A Br 0.755(8) 0.051(4) 0.560(4) 0.098(9) Uani 0.42(3) 1 d D U P A 2
N1A N 0.743(6) 0.297(11) 0.412(4) 0.085(8) Uani 0.42(3) 1 d D U P A 2
H1AA H 0.7299 0.1989 0.3965 0.102 Uiso 0.42(3) 1 calc R U P A 2
C1A C 0.727(10) 0.255(5) 0.587(6) 0.078(10) Uani 0.42(3) 1 d D U P A 2
H1AB H 0.6210 0.2844 0.5764 0.093 Uiso 0.42(3) 1 calc R U P A 2
H1AC H 0.7675 0.2808 0.6507 0.093 Uiso 0.42(3) 1 calc R U P A 2
C2A C 0.826(7) 0.309(7) 0.509(4) 0.087(8) Uani 0.42(3) 1 d D U P A 2
H2AA H 0.8524 0.4046 0.5220 0.104 Uiso 0.42(3) 1 calc R U P A 2
H2AB H 0.9207 0.2565 0.5109 0.104 Uiso 0.42(3) 1 calc R U P A 2
C3A C 0.587(7) 0.362(9) 0.411(5) 0.096(13) Uani 0.42(3) 1 d D U P A 2
H3AA H 0.5322 0.3460 0.3504 0.144 Uiso 0.42(3) 1 calc R U P A 2
H3AB H 0.5983 0.4591 0.4219 0.144 Uiso 0.42(3) 1 calc R U P A 2
H3AC H 0.5321 0.3220 0.4610 0.144 Uiso 0.42(3) 1 calc R U P A 2
C4A C 0.834(8) 0.362(9) 0.338(5) 0.103(14) Uani 0.42(3) 1 d D U P A 2
H4AA H 0.9336 0.3198 0.3396 0.155 Uiso 0.42(3) 1 calc R U P A 2
H4AB H 0.7822 0.3506 0.2760 0.155 Uiso 0.42(3) 1 calc R U P A 2
H4AC H 0.8463 0.4590 0.3518 0.155 Uiso 0.42(3) 1 calc R U P A 2
Br2 Br 0.7888(19) 0.8356(14) 0.8317(7) 0.249(6) Uani 1 1 d D . . . .
N2 N 0.708(5) 0.446(5) 0.942(4) 0.20(2) Uani 1 1 d D U . . .
H2 H 0.6294 0.4196 0.8922 0.242 Uiso 1 1 calc R U . . .
C5 C 0.823(9) 0.632(3) 0.852(6) 0.22(2) Uani 1 1 d D U . . .
H5A H 0.7816 0.5797 0.7965 0.267 Uiso 1 1 calc R U . . .
H5B H 0.9307 0.6110 0.8638 0.267 Uiso 1 1 calc R U . . .
C6 C 0.736(8) 0.600(5) 0.939(5) 0.21(2) Uani 1 1 d D U . . .
H6A H 0.7950 0.6291 0.9967 0.252 Uiso 1 1 calc R U . . .
H6B H 0.6387 0.6486 0.9349 0.252 Uiso 1 1 calc R U . . .
C7 C 0.654(8) 0.415(8) 1.040(4) 0.22(3) Uani 1 1 d D U . . .
H7A H 0.6666 0.3153 1.0508 0.331 Uiso 1 1 d R U . . .
H7B H 0.5483 0.4367 1.0475 0.331 Uiso 1 1 d R U . . .
H7C H 0.7203 0.4635 1.0823 0.331 Uiso 1 1 d R U . . .
C8 C 0.853(7) 0.369(8) 0.931(6) 0.23(3) Uani 1 1 d D U . . .
H8A H 0.8964 0.3584 0.9961 0.348 Uiso 1 1 d R U . . .
H8B H 0.9317 0.3982 0.8917 0.348 Uiso 1 1 d R U . . .
H8C H 0.8116 0.2826 0.9086 0.348 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 Br3 2.597(4) . ?
Sn1 Br4 2.601(4) . ?
Sn1 Br5 2.587(4) . ?
Sn1 Br6 2.613(4) . ?
Sn1 Br7 2.604(4) . ?
Sn1 Br8 2.604(4) . ?
Br1 C1 2.04(3) . ?
N1 H1 0.9800 . ?
N1 C2 1.500(14) . ?
N1 C3 1.501(14) . ?
N1 C4 1.500(14) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.53(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 H3A 0.9599 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9599 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
Br1A C1A 2.04(3) . ?
N1A H1AA 0.9800 . ?
N1A C2A 1.500(14) . ?
N1A C3A 1.499(14) . ?
N1A C4A 1.500(14) . ?
C1A H1AB 0.9700 . ?
C1A H1AC 0.9700 . ?
C1A C2A 1.53(3) . ?
C2A H2AA 0.9700 . ?
C2A H2AB 0.9700 . ?
C3A H3AA 0.9600 . ?
C3A H3AB 0.9600 . ?
C3A H3AC 0.9600 . ?
C4A H4AA 0.9600 . ?
C4A H4AB 0.9600 . ?
C4A H4AC 0.9600 . ?
Br2 C5 2.02(3) . ?
N2 H2 0.9800 . ?
N2 C6 1.51(3) . ?
N2 C7 1.51(3) . ?
N2 C8 1.50(3) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.52(3) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9864 . ?
C7 H7B 0.9608 . ?
C7 H7C 0.9320 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9599 . ?
C8 H8C 0.9599 . ?

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
Br3 Sn1 Br4 89.97(12) . . ?
Br3 Sn1 Br6 178.01(17) . . ?
Br3 Sn1 Br7 91.49(14) . . ?
Br3 Sn1 Br8 89.57(13) . . ?
Br4 Sn1 Br6 88.36(15) . . ?
Br4 Sn1 Br7 178.23(17) . . ?
Br4 Sn1 Br8 91.03(13) . . ?
Br5 Sn1 Br3 89.65(14) . . ?
Br5 Sn1 Br4 91.13(13) . . ?
Br5 Sn1 Br6 91.46(17) . . ?
Br5 Sn1 Br7 89.89(15) . . ?
Br5 Sn1 Br8 177.70(16) . . ?
Br7 Sn1 Br6 90.17(17) . . ?
Br7 Sn1 Br8 87.97(14) . . ?
Br8 Sn1 Br6 89.39(16) . . ?
C2 N1 H1 108.1 . . ?
C2 N1 C3 110(3) . . ?
C3 N1 H1 108.1 . . ?
C4 N1 H1 108.1 . . ?
C4 N1 C2 111(3) . . ?
C4 N1 C3 111(3) . . ?
Br1 C1 H1A 110.5 . . ?
Br1 C1 H1B 110.5 . . ?
H1A C1 H1B 108.7 . . ?
C2 C1 Br1 106(3) . . ?
C2 C1 H1A 110.5 . . ?
C2 C1 H1B 110.5 . . ?
N1 C2 C1 103(4) . . ?
N1 C2 H2A 111.2 . . ?
N1 C2 H2B 111.2 . . ?
C1 C2 H2A 111.2 . . ?
C1 C2 H2B 111.2 . . ?
H2A C2 H2B 109.1 . . ?
N1 C3 H3A 109.0 . . ?
N1 C3 H3B 109.7 . . ?
N1 C3 H3C 109.7 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2A N1A H1AA 108.5 . . ?
C3A N1A H1AA 108.5 . . ?
C3A N1A C2A 111(4) . . ?
C3A N1A C4A 110(4) . . ?
C4A N1A H1AA 108.5 . . ?
C4A N1A C2A 110(4) . . ?
Br1A C1A H1AB 112.4 . . ?
Br1A C1A H1AC 112.4 . . ?
H1AB C1A H1AC 110.0 . . ?
C2A C1A Br1A 97(4) . . ?
C2A C1A H1AB 112.4 . . ?
C2A C1A H1AC 112.4 . . ?
N1A C2A C1A 111(5) . . ?
N1A C2A H2AA 109.5 . . ?
N1A C2A H2AB 109.5 . . ?
C1A C2A H2AA 109.5 . . ?
C1A C2A H2AB 109.5 . . ?
H2AA C2A H2AB 108.1 . . ?
N1A C3A H3AA 109.5 . . ?
N1A C3A H3AB 109.5 . . ?
N1A C3A H3AC 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
N1A C4A H4AA 109.5 . . ?
N1A C4A H4AB 109.5 . . ?
N1A C4A H4AC 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
C6 N2 H2 110.2 . . ?
C7 N2 H2 110.2 . . ?
C7 N2 C6 107(3) . . ?
C8 N2 H2 110.2 . . ?
C8 N2 C6 111(3) . . ?
C8 N2 C7 109(3) . . ?
Br2 C5 H5A 111.0 . . ?
Br2 C5 H5B 111.0 . . ?
H5A C5 H5B 109.0 . . ?
C6 C5 Br2 104(4) . . ?
C6 C5 H5A 111.0 . . ?
C6 C5 H5B 111.0 . . ?
N2 C6 C5 109(2) . . ?
N2 C6 H6A 110.0 . . ?
N2 C6 H6B 110.0 . . ?
C5 C6 H6A 110.0 . . ?
C5 C6 H6B 110.0 . . ?
H6A C6 H6B 108.3 . . ?
N2 C7 H7A 107.7 . . ?
N2 C7 H7B 115.6 . . ?
N2 C7 H7C 104.8 . . ?
H7A C7 H7B 107.2 . . ?
H7A C7 H7C 109.6 . . ?
H7B C7 H7C 111.8 . . ?
N2 C8 H8A 103.4 . . ?
N2 C8 H8B 124.3 . . ?
N2 C8 H8C 99.7 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 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
Br1 C1 C2 N1 -80(5) . . . . ?
C3 N1 C2 C1 -53(6) . . . . ?
C4 N1 C2 C1 -176(4) . . . . ?
Br1A C1A C2A N1A 76(7) . . . . ?
C3A N1A C2A C1A 52(9) . . . . ?
C4A N1A C2A C1A 174(6) . . . . ?
Br2 C5 C6 N2 162(5) . . . . ?
C7 N2 C6 C5 168(6) . . . . ?
C8 N2 C6 C5 50(8) . . . . ?

# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.59(9)
2 0.041(19)
3 0.41(6)
4 -0.04(6)

# start Validation Reply Form
_vrf_ABSTY02_a                   
;
PROBLEM: An _exptl_absorpt_correction_type has been given without
RESPONSE: ...
;
_vrf_PLAT084_a                   
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.26 Report
RESPONSE: ...
;
_vrf_PLAT094_a                   
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       2.21 Report
RESPONSE: ...
;
_vrf_PLAT242_a                   
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of       Sn01 Check 
RESPONSE: ...
;
_vrf_PLAT250_a                   
;
PROBLEM: Large U3/U1 Ratio for Average U(i,j) Tensor ....        2.1 Note  
RESPONSE: ...
;
_vrf_PLAT260_a                   
;
PROBLEM: Large Average Ueq of Residue Including       Br1      0.222 Check 
RESPONSE: ...
;
_vrf_PLAT342_a                   
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............       0.11 Ang.  
RESPONSE: The bond precision on  C-C bonds is low, because the twins 
                    appeared and the diffraction intensities were weakened when 
                    the single crystal was heated to 350K.
;
_vrf_PLAT906_a                   
;
PROBLEM: Large K Value in the Analysis of Variance ......      2.072 Check 
RESPONSE: ...
;
_vrf_PLAT918_a                   
;
PROBLEM: Reflection(s) with I(obs) much Smaller I(calc) .          1 Check 
RESPONSE: ...
;
