# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2303742'
loop_
_audit_author_name
_audit_author_address
'Pratap Vishnoi'
;Jawaharlal Nehru Centre for Advanced Scientific Research (JNCASR) Bangalore
India
;
_audit_update_record             
;
2023-10-26 deposited with the CCDC.	2024-01-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C4 H14 Br6 N2 Sn'
_chemical_formula_weight         688.28

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 21/m'
_space_group_name_Hall           '-P 2yb'

_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.
;

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

_cell_length_a                   10.1731(4)
_cell_length_b                   7.5558(3)
_cell_length_c                   10.3974(4)
_cell_angle_alpha                90
_cell_angle_beta                 99.2730(10)
_cell_angle_gamma                90
_cell_volume                     788.76(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    9946
_cell_measurement_theta_min      2.60
_cell_measurement_theta_max      27.05

_exptl_crystal_description       Hexagonal
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.839
_exptl_crystal_F_000             596
_exptl_transmission_factor_min   .1042
_exptl_transmission_factor_max   .7455
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    16.785
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  .1042
_exptl_absorpt_correction_T_max  .7455
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 7.9
_diffrn_reflns_number            13694
_diffrn_reflns_av_unetI/netI     0.0469
_diffrn_reflns_av_R_equivalents  0.0784
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.028
_diffrn_reflns_theta_max         27.107
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             1876
_reflns_number_gt                1498
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1361P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.030(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1876
_refine_ls_number_parameters     74
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0577
_refine_ls_wR_factor_ref         0.1844
_refine_ls_wR_factor_gt          0.1727
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.23376(6) 0.250000 0.29326(5) 0.0367(3) Uani 1 2 d S T P . .
Br3 Br 0.17736(8) 0.00355(9) 0.12152(7) 0.0489(3) Uani 1 1 d . . . . .
Br4 Br 0.48047(10) 0.250000 0.25651(12) 0.0510(4) Uani 1 2 d S T P . .
Br1 Br 0.28875(10) 0.49446(10) 0.47081(8) 0.0558(3) Uani 1 1 d . . . . .
Br2 Br -0.01294(12) 0.250000 0.33801(13) 0.0604(4) Uani 1 2 d S T P . .
N2 N 0.9923(10) 0.750000 0.3184(9) 0.063(3) Uani 1 2 d S T P . .
H2A H 1.068498 0.750000 0.286601 0.095 Uiso 1 2 calc R U P . .
H2B H 0.988340 0.846175 0.367037 0.095 Uiso 0.5 1 calc R U P . .
H2C H 0.988340 0.653825 0.367037 0.095 Uiso 0.5 1 calc R U P . .
C3 C 0.7581(10) 0.750000 0.2179(12) 0.123(10) Uani 1 2 d S T P . .
H3A H 0.748937 0.851720 0.272668 0.148 Uiso 0.5 1 calc R U P . .
H3B H 0.748936 0.648280 0.272668 0.148 Uiso 0.5 1 calc R U P . .
N1 N 0.4724(10) 0.750000 0.2765(10) 0.064(3) Uani 1 2 d S T P . .
H1A H 0.384050 0.750000 0.269506 0.096 Uiso 1 2 calc R U P . .
H1B H 0.505246 0.653825 0.319560 0.096 Uiso 0.5 1 calc R U P . .
H1C H 0.505246 0.846175 0.319560 0.096 Uiso 0.5 1 calc R U P . .
C1 C 0.5096(13) 0.750000 0.1466(12) 0.082(4) Uani 1 2 d S T P . .
H1D H 0.469490 0.646721 0.100659 0.099 Uiso 0.5 1 calc R U P . .
H1E H 0.469490 0.853279 0.100659 0.099 Uiso 0.5 1 calc R U P . .
C4 C 0.8832(12) 0.750000 0.2135(13) 0.123(8) Uani 1 2 d S T P . .
H4A H 0.897507 0.852440 0.161287 0.148 Uiso 0.5 1 calc R U P . .
H4B H 0.897507 0.647560 0.161287 0.148 Uiso 0.5 1 calc R U P . .
C2 C 0.6420(12) 0.750000 0.1371(14) 0.152(11) Uani 1 2 d S T P . .
H2D H 0.650015 0.851853 0.082110 0.183 Uiso 0.5 1 calc R U P . .
H2E H 0.650015 0.648147 0.082110 0.183 Uiso 0.5 1 calc R U P . .


_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 2.5798(7) . ?
Sn1 Br3 2.5798(7) 4_565 ?
Sn1 Br4 2.5989(12) . ?
Sn1 Br1 2.6076(8) . ?
Sn1 Br1 2.6076(8) 4_565 ?
Sn1 Br2 2.6252(12) . ?
N2 C4 1.425(14) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 H2C 0.8900 . ?
C3 C4 1.281(15) . ?
C3 C2 1.335(14) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
N1 C1 1.459(14) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
C1 C2 1.366(17) . ?
C1 H1D 0.9700 . ?
C1 H1E 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C2 H2D 0.9700 . ?
C2 H2E 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
Br3 Sn1 Br3 92.41(4) . 4_565 ?
Br3 Sn1 Br4 90.61(3) . . ?
Br3 Sn1 Br4 90.61(3) 4_565 . ?
Br3 Sn1 Br1 178.68(3) . . ?
Br3 Sn1 Br1 88.69(3) 4_565 . ?
Br4 Sn1 Br1 90.12(3) . . ?
Br3 Sn1 Br1 88.69(3) . 4_565 ?
Br3 Sn1 Br1 178.67(3) 4_565 4_565 ?
Br4 Sn1 Br1 90.12(3) . 4_565 ?
Br1 Sn1 Br1 90.20(4) . 4_565 ?
Br3 Sn1 Br2 90.59(3) . . ?
Br3 Sn1 Br2 90.59(3) 4_565 . ?
Br4 Sn1 Br2 178.27(4) . . ?
Br1 Sn1 Br2 88.66(3) . . ?
Br1 Sn1 Br2 88.66(3) 4_565 . ?
C4 N2 H2A 109.5 . . ?
C4 N2 H2B 109.5 . . ?
H2A N2 H2B 109.5 . . ?
C4 N2 H2C 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
C4 C3 C2 139.6(14) . . ?
C4 C3 H3A 102.2 . . ?
C2 C3 H3A 102.2 . . ?
C4 C3 H3B 102.2 . . ?
C2 C3 H3B 102.2 . . ?
H3A C3 H3B 104.8 . . ?
C1 N1 H1A 109.5 . . ?
C1 N1 H1B 109.5 . . ?
H1A N1 H1B 109.5 . . ?
C1 N1 H1C 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C2 C1 N1 118.2(12) . . ?
C2 C1 H1D 107.8 . . ?
N1 C1 H1D 107.8 . . ?
C2 C1 H1E 107.8 . . ?
N1 C1 H1E 107.8 . . ?
H1D C1 H1E 107.1 . . ?
C3 C4 N2 129.0(13) . . ?
C3 C4 H4A 105.0 . . ?
N2 C4 H4A 105.0 . . ?
C3 C4 H4B 105.0 . . ?
N2 C4 H4B 105.0 . . ?
H4A C4 H4B 105.9 . . ?
C1 C2 C3 137.5(14) . . ?
C1 C2 H2D 102.7 . . ?
C3 C2 H2D 102.7 . . ?
C1 C2 H2E 102.7 . . ?
C3 C2 H2E 102.7 . . ?
H2D C2 H2E 105.0 . . ?

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
C2 C3 C4 N2 180.000(1) . . . . ?
N1 C1 C2 C3 0.000(1) . . . . ?
C4 C3 C2 C1 180.000(1) . . . . ?

_refine_diff_density_max         2.807
_refine_diff_density_min         -1.361
_refine_diff_density_rms         0.326

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

data_(1,4-BDA)SnI4
_database_code_depnum_ccdc_archive 'CCDC 2303744'
loop_
_audit_author_name
_audit_author_address
'Pratap Vishnoi'
;Jawaharlal Nehru Centre for Advanced Scientific Research (JNCASR) Bangalore
India
;
_audit_update_record             
;
2023-12-21 deposited with the CCDC.	2024-01-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C H3.50 I N0.50 Sn0.25'
_chemical_formula_weight         179.12

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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.4665(8)
_cell_length_b                   8.8203(7)
_cell_length_c                   11.2697(10)
_cell_angle_alpha                77.434(3)
_cell_angle_beta                 68.287(3)
_cell_angle_gamma                89.901(3)
_cell_volume                     760.26(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    299(2)
_cell_measurement_reflns_used    9384
_cell_measurement_theta_min      2.60
_cell_measurement_theta_max      27.09

_exptl_crystal_description       Block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.130
_exptl_crystal_F_000             628
_exptl_transmission_factor_min   0.5587
_exptl_transmission_factor_max   0.7366
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    9.766
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      299(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26535
_diffrn_reflns_av_unetI/netI     0.0522
_diffrn_reflns_av_R_equivalents  0.0931
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.000
_diffrn_reflns_theta_max         27.273
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3404
_reflns_number_gt                2608
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0783P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3404
_refine_ls_number_parameters     105
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0459
_refine_ls_wR_factor_ref         0.1377
_refine_ls_wR_factor_gt          0.1288
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.000000 1.000000 0.0360(2) Uani 1 2 d S . P . .
Sn2 Sn 0.000000 0.500000 1.000000 0.0360(2) Uani 1 2 d S . P . .
I3 I 0.32676(9) 0.71717(7) 0.94777(6) 0.0509(2) Uani 1 1 d . . . . .
I4 I 0.22468(9) 0.21737(7) 0.94699(6) 0.0506(2) Uani 1 1 d . . . . .
I1 I 0.72050(9) 0.10950(8) 0.69785(6) 0.0561(2) Uani 1 1 d . . . . .
I2 I 0.07649(9) 0.61038(8) 0.69750(6) 0.0549(2) Uani 1 1 d . . . . .
N1 N 0.6462(14) 0.5089(11) 0.7389(9) 0.069(3) Uani 1 1 d . . . . .
H1A H 0.758391 0.503014 0.714025 0.103 Uiso 1 1 calc R U . . .
H1B H 0.592217 0.416326 0.786295 0.103 Uiso 1 1 calc R U . . .
H1C H 0.614473 0.579432 0.787000 0.103 Uiso 1 1 calc R U . . .
N2 N 0.8905(12) 0.9966(10) 0.2612(9) 0.066(2) Uani 1 1 d . . . . .
H2A H 0.978736 0.979621 0.285755 0.100 Uiso 1 1 calc R U . . .
H2B H 0.893678 1.097663 0.225691 0.100 Uiso 1 1 calc R U . . .
H2C H 0.895790 0.941819 0.202391 0.100 Uiso 1 1 calc R U . . .
C2 C 0.602(2) 0.5554(11) 0.6209(10) 0.079(4) Uani 1 1 d . . . . .
H2D H 0.667655 0.499487 0.556015 0.095 Uiso 1 1 calc R U . . .
H2E H 0.482274 0.525605 0.645058 0.095 Uiso 1 1 calc R U . . .
C5 C 0.7314(18) 0.9485(11) 0.3758(10) 0.075(4) Uani 1 1 d . . . . .
H5A H 0.636679 0.971287 0.347963 0.090 Uiso 1 1 calc R U . . .
H5B H 0.726164 1.011300 0.437773 0.090 Uiso 1 1 calc R U . . .
C4 C 0.708(3) 0.7788(13) 0.4462(14) 0.174(13) Uani 1 1 d . . . . .
H4A H 0.651465 0.725798 0.403868 0.209 Uiso 1 1 calc R U . . .
H4B H 0.821977 0.744294 0.422854 0.209 Uiso 1 1 calc R U . . .
C3 C 0.637(3) 0.7231(14) 0.5622(15) 0.168(12) Uani 1 1 d . . . . .
H3A H 0.526972 0.766644 0.589117 0.201 Uiso 1 1 calc R U . . .
H3B H 0.701654 0.764167 0.604994 0.201 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
Sn1 I1 3.1439(7) . ?
Sn1 I1 3.1440(7) 2_657 ?
Sn1 I4 3.1596(6) 2_657 ?
Sn1 I4 3.1596(6) . ?
Sn1 I3 3.1641(6) 2_667 ?
Sn1 I3 3.1641(6) 1_545 ?
Sn2 I2 3.1485(7) 2_567 ?
Sn2 I2 3.1486(7) . ?
Sn2 I4 3.1592(6) 2_567 ?
Sn2 I4 3.1592(6) . ?
Sn2 I3 3.1610(6) 2_567 ?
Sn2 I3 3.1610(6) . ?
N1 C2 1.484(14) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
N2 C5 1.462(14) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 H2C 0.8900 . ?
C2 C3 1.463(14) . ?
C2 H2D 0.9700 . ?
C2 H2E 0.9700 . ?
C5 C4 1.509(14) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C4 C3 1.206(19) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 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
I1 Sn1 I1 180.0 . 2_657 ?
I1 Sn1 I4 92.969(18) . 2_657 ?
I1 Sn1 I4 87.031(18) 2_657 2_657 ?
I1 Sn1 I4 87.031(18) . . ?
I1 Sn1 I4 92.969(18) 2_657 . ?
I4 Sn1 I4 179.999(15) 2_657 . ?
I1 Sn1 I3 90.068(18) . 2_667 ?
I1 Sn1 I3 89.933(18) 2_657 2_667 ?
I4 Sn1 I3 90.553(19) 2_657 2_667 ?
I4 Sn1 I3 89.447(19) . 2_667 ?
I1 Sn1 I3 89.932(18) . 1_545 ?
I1 Sn1 I3 90.067(19) 2_657 1_545 ?
I4 Sn1 I3 89.447(19) 2_657 1_545 ?
I4 Sn1 I3 90.553(19) . 1_545 ?
I3 Sn1 I3 180.0 2_667 1_545 ?
I2 Sn2 I2 180.00(3) 2_567 . ?
I2 Sn2 I4 89.872(17) 2_567 2_567 ?
I2 Sn2 I4 90.127(18) . 2_567 ?
I2 Sn2 I4 90.128(18) 2_567 . ?
I2 Sn2 I4 89.872(17) . . ?
I4 Sn2 I4 179.999(12) 2_567 . ?
I2 Sn2 I3 87.153(18) 2_567 2_567 ?
I2 Sn2 I3 92.847(18) . 2_567 ?
I4 Sn2 I3 90.700(19) 2_567 2_567 ?
I4 Sn2 I3 89.300(19) . 2_567 ?
I2 Sn2 I3 92.847(18) 2_567 . ?
I2 Sn2 I3 87.154(18) . . ?
I4 Sn2 I3 89.300(19) 2_567 . ?
I4 Sn2 I3 90.701(19) . . ?
I3 Sn2 I3 180.0 2_567 . ?
Sn2 I3 Sn1 150.62(2) . 1_565 ?
Sn2 I4 Sn1 150.30(2) . . ?
C2 N1 H1A 109.5 . . ?
C2 N1 H1B 109.5 . . ?
H1A N1 H1B 109.5 . . ?
C2 N1 H1C 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C5 N2 H2A 109.5 . . ?
C5 N2 H2B 109.5 . . ?
H2A N2 H2B 109.5 . . ?
C5 N2 H2C 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
C3 C2 N1 112.7(12) . . ?
C3 C2 H2D 109.0 . . ?
N1 C2 H2D 109.0 . . ?
C3 C2 H2E 109.0 . . ?
N1 C2 H2E 109.0 . . ?
H2D C2 H2E 107.8 . . ?
N2 C5 C4 115.4(12) . . ?
N2 C5 H5A 108.4 . . ?
C4 C5 H5A 108.4 . . ?
N2 C5 H5B 108.4 . . ?
C4 C5 H5B 108.4 . . ?
H5A C5 H5B 107.5 . . ?
C3 C4 C5 127.6(13) . . ?
C3 C4 H4A 105.4 . . ?
C5 C4 H4A 105.4 . . ?
C3 C4 H4B 105.4 . . ?
C5 C4 H4B 105.4 . . ?
H4A C4 H4B 106.0 . . ?
C4 C3 C2 124.1(13) . . ?
C4 C3 H3A 106.3 . . ?
C2 C3 H3A 106.3 . . ?
C4 C3 H3B 106.3 . . ?
C2 C3 H3B 106.3 . . ?
H3A C3 H3B 106.4 . . ?

_refine_diff_density_max         1.367
_refine_diff_density_min         -1.464
_refine_diff_density_rms         0.259

####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2303743'
loop_
_audit_author_name
_audit_author_address
'Pratap Vishnoi'
;Jawaharlal Nehru Centre for Advanced Scientific Research (JNCASR) Bangalore
India
;
_audit_update_record             
;
2023-10-26 deposited with the CCDC.	2024-01-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C4 H14 Br4 N2 Sn'
_chemical_formula_weight         528.50

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

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

_cell_length_a                   11.6179(5)
_cell_length_b                   11.8042(5)
_cell_length_c                   19.4177(8)
_cell_angle_alpha                90
_cell_angle_beta                 100.415(2)
_cell_angle_gamma                90
_cell_volume                     2619.07(19)
_cell_formula_units_Z            8
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    3868
_cell_measurement_theta_min      3.45
_cell_measurement_theta_max      22.42

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.681
_exptl_crystal_F_000             1936
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    14.113
_shelx_estimated_absorpt_T_min   0.5590
_shelx_estimated_absorpt_T_max   0.7455
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.5590
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21599
_diffrn_reflns_av_unetI/netI     0.0852
_diffrn_reflns_av_R_equivalents  0.1354
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.133
_diffrn_reflns_theta_max         27.100
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2900
_reflns_number_gt                1773
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0127P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00010(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2900
_refine_ls_number_parameters     104
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0956
_refine_ls_R_factor_gt           0.0432
_refine_ls_wR_factor_ref         0.0777
_refine_ls_wR_factor_gt          0.0654
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_restrained_S_all      0.970
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.24880(4) 0.54201(4) 0.74371(3) 0.03027(16) Uani 1 1 d . . . . .
Br1 Br 0.28055(7) 0.54737(7) 0.88958(4) 0.0438(2) Uani 1 1 d . . . . .
Br5 Br 0.19515(8) 0.31633(6) 0.74931(5) 0.0456(3) Uani 1 1 d . . . . .
Br2 Br 0.000000 0.59239(10) 0.750000 0.0513(4) Uani 1 2 d S T P . .
Br3 Br 0.19186(8) 0.50452(8) 0.57797(5) 0.0511(3) Uani 1 1 d . . . . .
Br4 Br 0.500000 0.48321(11) 0.750000 0.0531(4) Uani 1 2 d S T P . .
N2 N 0.3844(5) 0.2916(5) 0.6229(3) 0.0470(18) Uani 1 1 d . . . . .
H2A H 0.331928 0.341194 0.601719 0.056 Uiso 1 1 calc R U . . .
H2B H 0.401773 0.307520 0.668382 0.056 Uiso 1 1 calc R U . . .
H2C H 0.354854 0.221963 0.617104 0.056 Uiso 1 1 calc R U . . .
N1 N 0.5513(6) 0.1314(6) 0.3959(4) 0.060(2) Uani 1 1 d . . . . .
H1A H 0.551540 0.118196 0.350798 0.072 Uiso 1 1 calc R U . . .
H1B H 0.484329 0.106855 0.406698 0.072 Uiso 1 1 calc R U . . .
H1C H 0.610903 0.094985 0.421893 0.072 Uiso 1 1 calc R U . . .
C2 C 0.4710(6) 0.2621(6) 0.5190(4) 0.040(2) Uani 1 1 d . . . . .
H2D H 0.404215 0.302410 0.493129 0.048 Uiso 1 1 calc R U . . .
H2E H 0.453222 0.181752 0.516465 0.048 Uiso 1 1 calc R U . . .
C4 C 0.5632(7) 0.2548(6) 0.4098(4) 0.049(2) Uani 1 1 d . . . . .
H4A H 0.493930 0.292774 0.384985 0.059 Uiso 1 1 calc R U . . .
H4B H 0.629836 0.282835 0.391127 0.059 Uiso 1 1 calc R U . . .
C3 C 0.5791(7) 0.2850(7) 0.4857(4) 0.048(2) Uani 1 1 d . . . . .
H3A H 0.598775 0.364786 0.491051 0.058 Uiso 1 1 calc R U . . .
H3B H 0.644619 0.242254 0.511063 0.058 Uiso 1 1 calc R U . . .
C1 C 0.4913(7) 0.2985(8) 0.5922(4) 0.054(2) Uani 1 1 d . . . . .
H1D H 0.519480 0.375982 0.595120 0.065 Uiso 1 1 calc R U . . .
H1E H 0.551452 0.251252 0.619070 0.065 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
Sn1 Br5 2.7426(9) . ?
Sn1 Br1 2.7902(10) . ?
Sn1 Br2 2.9751(6) . ?
Sn1 Br4 2.9808(6) . ?
Sn1 Br3 3.1971(11) . ?
N2 C1 1.474(9) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 H2C 0.8900 . ?
N1 C4 1.483(9) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
C2 C1 1.461(10) . ?
C2 C3 1.537(10) . ?
C2 H2D 0.9700 . ?
C2 H2E 0.9700 . ?
C4 C3 1.496(10) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C1 H1D 0.9700 . ?
C1 H1E 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
Br5 Sn1 Br1 88.34(3) . . ?
Br5 Sn1 Br2 87.88(3) . . ?
Br1 Sn1 Br2 84.55(2) . . ?
Br5 Sn1 Br4 90.00(3) . . ?
Br1 Sn1 Br4 90.86(2) . . ?
Br2 Sn1 Br4 174.99(2) . . ?
Br5 Sn1 Br3 84.16(3) . . ?
Br1 Sn1 Br3 172.03(3) . . ?
Br2 Sn1 Br3 92.48(2) . . ?
Br4 Sn1 Br3 91.83(2) . . ?
Sn1 Br2 Sn1 156.94(5) . 2_556 ?
Sn1 Br4 Sn1 153.07(5) 2_656 . ?
C1 N2 H2A 109.5 . . ?
C1 N2 H2B 109.5 . . ?
H2A N2 H2B 109.5 . . ?
C1 N2 H2C 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
C4 N1 H1A 109.5 . . ?
C4 N1 H1B 109.5 . . ?
H1A N1 H1B 109.5 . . ?
C4 N1 H1C 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C1 C2 C3 110.9(6) . . ?
C1 C2 H2D 109.5 . . ?
C3 C2 H2D 109.5 . . ?
C1 C2 H2E 109.5 . . ?
C3 C2 H2E 109.5 . . ?
H2D C2 H2E 108.0 . . ?
N1 C4 C3 113.8(7) . . ?
N1 C4 H4A 108.8 . . ?
C3 C4 H4A 108.8 . . ?
N1 C4 H4B 108.8 . . ?
C3 C4 H4B 108.8 . . ?
H4A C4 H4B 107.7 . . ?
C4 C3 C2 114.1(7) . . ?
C4 C3 H3A 108.7 . . ?
C2 C3 H3A 108.7 . . ?
C4 C3 H3B 108.7 . . ?
C2 C3 H3B 108.7 . . ?
H3A C3 H3B 107.6 . . ?
C2 C1 N2 112.2(6) . . ?
C2 C1 H1D 109.2 . . ?
N2 C1 H1D 109.2 . . ?
C2 C1 H1E 109.2 . . ?
N2 C1 H1E 109.2 . . ?
H1D C1 H1E 107.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C4 C3 C2 -67.6(9) . . . . ?
C1 C2 C3 C4 -177.4(7) . . . . ?
C3 C2 C1 N2 172.5(7) . . . . ?

_refine_diff_density_max         0.776
_refine_diff_density_min         -0.751
_refine_diff_density_rms         0.183

