# 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_221019_z572_0m
_database_code_depnum_ccdc_archive 'CCDC 2307756'
loop_
_audit_author_name
_audit_author_address
'Zhiwei Chen'
;Jining University
China
;
_audit_update_record             
;
2023-11-14 deposited with the CCDC.	2024-02-02 downloaded from the CCDC.
;
_audit_creation_date             2023-09-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br4 Sn, C10 H28 N4, 2(Br)'
_chemical_formula_sum            'C10 H28 Br6 N4 Sn'
_chemical_formula_weight         802.51
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_name_Hall           '-C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   15.7684(6)
_cell_length_b                   13.2865(5)
_cell_length_c                   11.4134(6)
_cell_angle_alpha                90
_cell_angle_beta                 108.406(2)
_cell_angle_gamma                90
_cell_volume                     2268.86(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9998
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      28.157
_cell_measurement_theta_min      2.475
_shelx_estimated_absorpt_T_max   0.215
_shelx_estimated_absorpt_T_min   0.193
_exptl_absorpt_coefficient_mu    11.692
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.2717
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1692 before and 0.0614 after correction.
The Ratio of minimum to maximum transmission is 0.3644.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    2.349
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   0.7457
_exptl_transmission_factor_min   0.2717
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            19449
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         2.475
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71076
_diffrn_source                   'sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1877
_reflns_number_total             2102
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.388
_refine_diff_density_min         -2.072
_refine_diff_density_rms         0.197
_refine_ls_extinction_coef       0.0019(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     111
_refine_ls_number_reflns         2102
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0428
_refine_ls_restrained_S_all      1.047
_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)+(0.0704P)²+28.1658P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1203
_refine_ls_wR_factor_ref         0.1250
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Sof(Br5A)=0.5*(1-FVAR(2))
 Sof(Br5)=0.5*FVAR(2)
2.a Riding coordinates:
 N1(H1A,H1B,H1C), N2(H2)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1D,H1E), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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 0.89802(5) 0.000000 -0.64773(6) 0.0396(3) Uani 1 2 d S T P . .
Br1 Br 0.94540(7) 0.000000 -0.86273(11) 0.0455(3) Uani 1 2 d S T P . .
Br2 Br 0.88993(4) 0.22325(5) -0.65777(6) 0.0364(3) Uani 1 1 d . . . . .
Br3 Br 0.72720(6) 0.000000 -0.79184(9) 0.0396(3) Uani 1 2 d S T P . .
N1 N 0.5938(4) -0.1570(5) -0.6134(6) 0.0438(14) Uani 1 1 d . . . . .
H1A H 0.628863 -0.122586 -0.549531 0.053 Uiso 1 1 d R U . . .
H1B H 0.554702 -0.192916 -0.589191 0.053 Uiso 1 1 d R U . . .
H1C H 0.564532 -0.114346 -0.672501 0.053 Uiso 1 1 d R U . . .
C1 C 0.6500(5) -0.2257(5) -0.6620(7) 0.0392(16) Uani 1 1 d . . . . .
H1D H 0.670216 -0.282032 -0.606023 0.047 Uiso 1 1 calc R U . . .
H1E H 0.702277 -0.189772 -0.667209 0.047 Uiso 1 1 calc R U . . .
N2 N 0.7132(3) -0.2723(4) -0.9000(5) 0.0272(11) Uani 1 1 d . . . . .
H2 H 0.751841 -0.229183 -0.835289 0.033 Uiso 1 1 d R U . . .
C2 C 0.5966(4) -0.2639(5) -0.7879(6) 0.0354(15) Uani 1 1 d . . . . .
H2A H 0.573779 -0.206925 -0.841819 0.043 Uiso 1 1 calc R U . . .
H2B H 0.545859 -0.301887 -0.781167 0.043 Uiso 1 1 calc R U . . .
C3 C 0.6511(5) -0.3302(5) -0.8455(7) 0.0369(15) Uani 1 1 d . . . . .
H3A H 0.610511 -0.370345 -0.910190 0.044 Uiso 1 1 calc R U . . .
H3B H 0.686614 -0.376088 -0.783044 0.044 Uiso 1 1 calc R U . . .
C4 C 0.7710(4) -0.3455(5) -0.9407(6) 0.0321(14) Uani 1 1 d . . . . .
H4A H 0.804050 -0.386411 -0.870775 0.039 Uiso 1 1 calc R U . . .
H4B H 0.733304 -0.389947 -1.003002 0.039 Uiso 1 1 calc R U . . .
C5 C 0.8355(4) -0.2928(5) -0.9924(6) 0.0322(14) Uani 1 1 d . . . . .
H5A H 0.875827 -0.251586 -0.928672 0.039 Uiso 1 1 calc R U . . .
H5B H 0.870934 -0.342309 -1.018718 0.039 Uiso 1 1 calc R U . . .
Br5 Br 0.7570(7) 0.000000 -0.4365(7) 0.134(4) Uani 0.432(16) 2 d S T P A 1
Br5A Br 0.8080(11) 0.000000 -0.4347(6) 0.154(4) Uani 0.568(16) 2 d S T P A 2
Br4 Br 0.46914(8) 0.000000 -0.82145(16) 0.0706(5) Uani 1 2 d S T 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
Sn1 Br1 2.7817(13) . ?
Sn1 Br2 2.9697(7) 6 ?
Sn1 Br2 2.9696(7) . ?
Sn1 Br3 2.6764(12) . ?
N1 H1A 0.8899 . ?
N1 H1B 0.8902 . ?
N1 H1C 0.8899 . ?
N1 C1 1.496(9) . ?
C1 H1D 0.9700 . ?
C1 H1E 0.9700 . ?
C1 C2 1.506(10) . ?
N2 H2 0.9803 . ?
N2 C3 1.524(8) . ?
N2 C4 1.503(8) . ?
N2 C5 1.500(8) 7_643 ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.517(9) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.501(9) . ?
C5 H5A 0.9700 . ?
C5 H5B 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
Br1 Sn1 Br2 89.208(19) . 6 ?
Br1 Sn1 Br2 89.208(19) . . ?
Br2 Sn1 Br2 174.52(4) . 6 ?
Br3 Sn1 Br1 87.50(4) . . ?
Br3 Sn1 Br2 87.343(18) . . ?
Br3 Sn1 Br2 87.344(18) . 6 ?
H1A N1 H1B 109.4 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.4 . . ?
C1 N1 H1A 109.2 . . ?
C1 N1 H1B 109.7 . . ?
C1 N1 H1C 109.5 . . ?
N1 C1 H1D 109.7 . . ?
N1 C1 H1E 109.7 . . ?
N1 C1 C2 109.9(6) . . ?
H1D C1 H1E 108.2 . . ?
C2 C1 H1D 109.7 . . ?
C2 C1 H1E 109.7 . . ?
C3 N2 H2 108.3 . . ?
C4 N2 H2 108.5 . . ?
C4 N2 C3 109.2(5) . . ?
C5 N2 H2 108.4 7_643 . ?
C5 N2 C3 113.4(5) 7_643 . ?
C5 N2 C4 108.9(5) 7_643 . ?
C1 C2 H2A 109.0 . . ?
C1 C2 H2B 109.0 . . ?
C1 C2 C3 112.7(6) . . ?
H2A C2 H2B 107.8 . . ?
C3 C2 H2A 109.0 . . ?
C3 C2 H2B 109.0 . . ?
N2 C3 H3A 108.7 . . ?
N2 C3 H3B 108.7 . . ?
C2 C3 N2 114.1(6) . . ?
C2 C3 H3A 108.7 . . ?
C2 C3 H3B 108.7 . . ?
H3A C3 H3B 107.6 . . ?
N2 C4 H4A 109.2 . . ?
N2 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?
C5 C4 N2 111.8(5) . . ?
C5 C4 H4A 109.2 . . ?
C5 C4 H4B 109.2 . . ?
N2 C5 C4 110.8(5) 7_643 . ?
N2 C5 H5A 109.5 7_643 . ?
N2 C5 H5B 109.5 7_643 . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 108.1 . . ?

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 C1 C2 C3 177.2(6) . . . . ?
C1 C2 C3 N2 -78.0(8) . . . . ?
N2 C4 C5 N2 -58.3(7) . . . 7_643 ?
C3 N2 C4 C5 -178.5(5) . . . . ?
C4 N2 C3 C2 173.5(6) . . . . ?
C5 N2 C3 C2 -64.9(7) 7_643 . . . ?
C5 N2 C4 C5 57.2(7) 7_643 . . . ?

_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_221019_z928_0m
_database_code_depnum_ccdc_archive 'CCDC 2307758'
loop_
_audit_author_name
_audit_author_address
'Zhiwei Chen'
;Jining University
China
;
_audit_update_record             
;
2023-11-14 deposited with the CCDC.	2024-02-02 downloaded from the CCDC.
;
_audit_creation_date             2023-09-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl4 Sn, C10 H28 N4, 2(Cl), O'
_chemical_formula_sum            'C10 H28 Cl6 N4 O Sn'
_chemical_formula_weight         551.75
_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'
Cl Cl 0.1484 0.1585 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_name_Hall           '-C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   15.518(8)
_cell_length_b                   12.908(7)
_cell_length_c                   11.136(8)
_cell_angle_alpha                90
_cell_angle_beta                 109.40(2)
_cell_angle_gamma                90
_cell_volume                     2104(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9998
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      28.157
_cell_measurement_theta_min      2.475
_shelx_estimated_absorpt_T_max   0.717
_shelx_estimated_absorpt_T_min   0.670
_exptl_absorpt_coefficient_mu    1.981
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.2717
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1692 before and 0.0614 after correction.
The Ratio of minimum to maximum transmission is 0.3644.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.742
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   0.7457
_exptl_transmission_factor_min   0.6413
_diffrn_reflns_av_R_equivalents  0.0223
_diffrn_reflns_av_unetI/netI     0.0104
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            18175
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.529
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71076
_diffrn_source                   'sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1798
_reflns_number_total             1945
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.078
_refine_diff_density_min         -1.663
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     116
_refine_ls_number_reflns         1945
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0372
_refine_ls_restrained_S_all      1.063
_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)+(0.0524P)²+10.1149P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0978
_refine_ls_wR_factor_ref         0.1004
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Sof(O1A)=0.5*(1-FVAR(2))
 Sof(O1)=0.5*FVAR(2)
2.a Riding coordinates:
 N1(H1A,H1B,H1C), N2(H2)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1D,H1E), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B)
;
_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
Cl1 Cl -0.05938(11) 0.000000 0.13923(16) 0.0501(4) Uani 1 2 d S T P . .
Sn1 Sn -0.10277(3) 0.000000 0.35263(4) 0.04487(17) Uani 1 2 d S T P . .
Cl2 Cl -0.11444(6) 0.21836(8) 0.33993(9) 0.0416(2) Uani 1 1 d . . . . .
Cl3 Cl -0.26753(10) 0.000000 0.21280(14) 0.0457(3) Uani 1 2 d S T P . .
N1 N -0.4174(3) 0.1581(3) 0.3864(4) 0.0558(10) Uani 1 1 d . . . . .
H1A H -0.445741 0.112266 0.326596 0.067 Uiso 1 1 d R U . . .
H1B H -0.458521 0.198736 0.402576 0.067 Uiso 1 1 d R U . . .
H1C H -0.385251 0.124786 0.457086 0.067 Uiso 1 1 d R U . . .
C1 C -0.3555(3) 0.2222(3) 0.3412(4) 0.0414(9) Uani 1 1 d . . . . .
H1D H -0.305182 0.180188 0.335369 0.050 Uiso 1 1 calc R U . . .
H1E H -0.330405 0.277895 0.401137 0.050 Uiso 1 1 calc R U . . .
N2 N -0.28689(19) 0.2742(2) 0.1029(3) 0.0278(6) Uani 1 1 d . . . . .
H2 H -0.246838 0.230631 0.170727 0.033 Uiso 1 1 d R U . . .
C2 C -0.4078(2) 0.2668(3) 0.2119(4) 0.0375(8) Uani 1 1 d . . . . .
H2A H -0.458214 0.307814 0.219124 0.045 Uiso 1 1 calc R U . . .
H2B H -0.433354 0.210290 0.153604 0.045 Uiso 1 1 calc R U . . .
C3 C -0.3502(3) 0.3341(3) 0.1562(4) 0.0379(8) Uani 1 1 d . . . . .
H3A H -0.390643 0.376288 0.088724 0.046 Uiso 1 1 calc R U . . .
H3B H -0.313751 0.380658 0.221901 0.046 Uiso 1 1 calc R U . . .
C4 C -0.2285(2) 0.3492(3) 0.0605(4) 0.0344(8) Uani 1 1 d . . . . .
H4A H -0.194120 0.391740 0.132195 0.041 Uiso 1 1 calc R U . . .
H4B H -0.267585 0.394578 -0.004350 0.041 Uiso 1 1 calc R U . . .
C5 C -0.3368(2) 0.2060(3) -0.0078(3) 0.0326(8) Uani 1 1 d . . . . .
H5A H -0.378464 0.247880 -0.074313 0.039 Uiso 1 1 calc R U . . .
H5B H -0.372546 0.155259 0.019366 0.039 Uiso 1 1 calc R U . . .
Cl4 Cl -0.52855(16) 0.000000 0.1805(3) 0.1171(13) Uani 1 2 d S T P . .
Cl5 Cl -0.3062(5) 0.500000 0.4405(3) 0.217(3) Uani 1 2 d S T P . .
O1 O -0.3225(12) 0.000000 0.6097(9) 0.038(5) Uani 0.51(4) 2 d S T P A 1
O1A O -0.381(3) 0.000000 0.580(2) 0.108(8) Uani 0.49(4) 2 d S T P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 Sn1 2.677(2) . ?
Sn1 Cl2 2.8249(19) 6 ?
Sn1 Cl2 2.8249(19) . ?
Sn1 Cl3 2.5133(19) . ?
N1 H1A 0.8901 . ?
N1 H1B 0.8898 . ?
N1 H1C 0.8905 . ?
N1 C1 1.477(5) . ?
C1 H1D 0.9700 . ?
C1 H1E 0.9700 . ?
C1 C2 1.512(5) . ?
N2 H2 0.9800 . ?
N2 C3 1.518(4) . ?
N2 C4 1.505(4) . ?
N2 C5 1.503(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.519(5) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.508(5) 7_455 ?
C5 H5A 0.9700 . ?
C5 H5B 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
Cl1 Sn1 Cl2 89.22(2) . 6 ?
Cl1 Sn1 Cl2 89.22(2) . . ?
Cl2 Sn1 Cl2 172.32(4) . 6 ?
Cl3 Sn1 Cl1 87.36(7) . . ?
Cl3 Sn1 Cl2 86.21(2) . . ?
Cl3 Sn1 Cl2 86.21(2) . 6 ?
H1A N1 H1B 109.5 . . ?
H1A N1 H1C 109.4 . . ?
H1B N1 H1C 109.5 . . ?
C1 N1 H1A 109.5 . . ?
C1 N1 H1B 109.3 . . ?
C1 N1 H1C 109.6 . . ?
N1 C1 H1D 109.8 . . ?
N1 C1 H1E 109.8 . . ?
N1 C1 C2 109.5(3) . . ?
H1D C1 H1E 108.2 . . ?
C2 C1 H1D 109.8 . . ?
C2 C1 H1E 109.8 . . ?
C3 N2 H2 108.6 . . ?
C4 N2 H2 108.5 . . ?
C4 N2 C3 109.2(3) . . ?
C5 N2 H2 108.6 . . ?
C5 N2 C3 113.3(3) . . ?
C5 N2 C4 108.6(3) . . ?
C1 C2 H2A 108.8 . . ?
C1 C2 H2B 108.8 . . ?
C1 C2 C3 113.9(3) . . ?
H2A C2 H2B 107.7 . . ?
C3 C2 H2A 108.8 . . ?
C3 C2 H2B 108.8 . . ?
N2 C3 C2 114.4(3) . . ?
N2 C3 H3A 108.7 . . ?
N2 C3 H3B 108.7 . . ?
C2 C3 H3A 108.7 . . ?
C2 C3 H3B 108.7 . . ?
H3A C3 H3B 107.6 . . ?
N2 C4 H4A 109.3 . . ?
N2 C4 H4B 109.3 . . ?
N2 C4 C5 111.7(3) . 7_455 ?
H4A C4 H4B 107.9 . . ?
C5 C4 H4A 109.3 7_455 . ?
C5 C4 H4B 109.3 7_455 . ?
N2 C5 C4 111.5(3) . 7_455 ?
N2 C5 H5A 109.3 . . ?
N2 C5 H5B 109.3 . . ?
C4 C5 H5A 109.3 7_455 . ?
C4 C5 H5B 109.3 7_455 . ?
H5A C5 H5B 108.0 . . ?

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
N1 C1 C2 C3 -179.8(3) . . . . ?
C1 C2 C3 N2 76.0(4) . . . . ?
C3 N2 C4 C5 179.4(3) . . . 7_455 ?
C3 N2 C5 C4 178.0(3) . . . 7_455 ?
C4 N2 C3 C2 -175.5(3) . . . . ?
C4 N2 C5 C4 56.5(4) . . . 7_455 ?
C5 N2 C3 C2 63.4(4) . . . . ?
C5 N2 C4 C5 -56.6(4) . . . 7_455 ?

_olex2_submission_special_instructions 'No special instructions were received'
