# 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_xm3-24-5_auto
_database_code_depnum_ccdc_archive 'CCDC 2367528'
loop_
_audit_author_name
_audit_author_address
'Zhien Lin'
;Sichuan University
China
;
_audit_update_record             
;
2024-07-03 deposited with the CCDC.	2024-07-19 downloaded from the CCDC.
;
_audit_creation_date             2024-04-18
_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         '2(Cl2 Sn0.5), Cl, C9 H26 N3'
_chemical_formula_sum            'C9 H26 Cl5 N3 Sn'
_chemical_formula_weight         472.27
_chemical_absolute_configuration unk
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
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'
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      orthorhombic
_space_group_IT_number           36
_space_group_name_H-M_alt        'C m c 21'
_space_group_name_Hall           'C 2c -2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x, -y, z+1/2'
'-x, y, z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z'

_cell_length_a                   13.6468(5)
_cell_length_b                   11.6876(3)
_cell_length_c                   11.4470(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1825.78(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1782
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.5980
_cell_measurement_theta_min      3.9070
_shelx_estimated_absorpt_T_max   0.609
_shelx_estimated_absorpt_T_min   0.516
_exptl_absorpt_coefficient_mu    2.120
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90038
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.26
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            2529
_diffrn_reflns_point_group_measured_fraction_full 0.715
_diffrn_reflns_point_group_measured_fraction_max 0.701
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_min         2.904
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0874
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -86.00 -41.00   1.00    3.00    --  -15.32-178.00   0.00   45
  2  ω     -4.00  26.00   1.00    3.00    --   17.59  77.00 -90.00   30
  3  ω     12.00  75.00   1.00    3.00    --   17.59  38.00-150.00   63
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0433370000
_diffrn_orient_matrix_UB_12      0.0054449000
_diffrn_orient_matrix_UB_13      0.0337895000
_diffrn_orient_matrix_UB_21      0.0260697000
_diffrn_orient_matrix_UB_22      0.0323580000
_diffrn_orient_matrix_UB_23      0.0421601000
_diffrn_orient_matrix_UB_31      -0.0119255000
_diffrn_orient_matrix_UB_32      0.0510804000
_diffrn_orient_matrix_UB_33      -0.0303241000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.332
_reflns_Friedel_fraction_full    0.398
_reflns_Friedel_fraction_max     0.369
_reflns_number_gt                1332
_reflns_number_total             1368
_reflns_odcompleteness_completeness 99.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.441
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.091
_refine_ls_abs_structure_details 
;
 Flack x determined using 311 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.03(4)
_refine_ls_extinction_coef       0.0026(2)
_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   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     112
_refine_ls_number_reflns         1368
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0287
_refine_ls_restrained_S_all      1.118
_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)+(0.0252P)²+0.4075P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0625
_refine_ls_wR_factor_ref         0.0639
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H1A(0.5) H1B(0.5) C3(0.5) H3A(0.5) H3B(0.5) C4(0.5) H4A(0.5)
 H4B(0.5) C3'(0.5) H3'A(0.5) H3'B(0.5) C4'(0.5) H4'A(0.5) H4'B(0.5) H5A(0.5)
 H5B(0.5) H5C(0.5)
3.a Riding coordinates:
 C5(H5A,H5B,H5C)
3.b Ternary CH refined with riding coordinates:
 N1(H1A), N1(H1B), N2(H2)
3.c Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C3'(H3'A,H3'B), C4'(H4'A,H4'B)
3.d Idealised Me refined as rotating group:
 C1(H1C,H1D,H1E), C2(H2A,H2B,H2C)
;
_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 0.0000 0.45659(4) 0.84118(5) 0.0295(2) Uani 1 2 d S T P . .
Cl1 Cl 0.0000 0.67684(17) 0.8206(2) 0.0404(6) Uani 1 2 d S T P . .
Cl2 Cl 0.0000 0.4345(2) 0.6245(2) 0.0416(6) Uani 1 2 d S T P . .
Cl3 Cl 0.21346(14) 0.43868(13) 0.81734(16) 0.0511(6) Uani 1 1 d . . . . .
Cl4 Cl 0.5000 0.6732(2) 0.8754(2) 0.0468(7) Uani 1 2 d S T P . .
N1 N 0.2590(3) 0.7008(4) 0.5389(5) 0.0356(14) Uani 1 1 d . . . . .
H1A H 0.2532 0.6473 0.4733 0.043 Uiso 0.5 1 calc R . . A 1
H1B H 0.2522 0.6479 0.4730 0.043 Uiso 0.5 1 calc R . . B 2
N2 N 0.5000 0.5686(6) 0.6356(7) 0.0312(17) Uani 1 2 d S T P . .
H2 H 0.5000 0.6166 0.7058 0.037 Uiso 1 2 calc RS T P C 1
C1 C 0.2634(7) 0.8174(6) 0.4903(7) 0.064(3) Uani 1 1 d . . . . .
H1C H 0.2045 0.8328 0.4472 0.096 Uiso 1 1 calc GR . . . .
H1D H 0.3189 0.8237 0.4392 0.096 Uiso 1 1 calc GR . . . .
H1E H 0.2696 0.8717 0.5528 0.096 Uiso 1 1 calc GR . . . .
C2 C 0.1721(6) 0.6871(6) 0.6123(7) 0.055(2) Uani 1 1 d . . . . .
H2A H 0.1769 0.7369 0.6788 0.083 Uiso 1 1 calc GR . . . .
H2B H 0.1677 0.6092 0.6384 0.083 Uiso 1 1 calc GR . . . .
H2C H 0.1146 0.7061 0.5681 0.083 Uiso 1 1 calc GR . . . .
C3 C 0.3606(9) 0.6973(12) 0.5800(15) 0.034(3) Uani 0.5 1 d . . . D 1
H3A H 0.3648 0.7304 0.6576 0.041 Uiso 0.5 1 calc R . . D 1
H3B H 0.4020 0.7415 0.5281 0.041 Uiso 0.5 1 calc R . . D 1
C4 C 0.3948(12) 0.5758(14) 0.5831(19) 0.039(5) Uani 0.5 1 d . . . D 1
H4A H 0.3950 0.5446 0.5046 0.047 Uiso 0.5 1 calc R . . D 1
H4B H 0.3502 0.5305 0.6302 0.047 Uiso 0.5 1 calc R . . D 1
C3' C 0.3353(10) 0.6483(11) 0.6241(11) 0.025(3) Uani 0.5 1 d . . . D 2
H3'A H 0.3525 0.7037 0.6838 0.031 Uiso 0.5 1 calc R . . D 2
H3'B H 0.3078 0.5814 0.6621 0.031 Uiso 0.5 1 calc R . . D 2
C4' C 0.4257(12) 0.6150(15) 0.5548(16) 0.033(4) Uani 0.5 1 d . . . D 2
H4'A H 0.4088 0.5579 0.4968 0.039 Uiso 0.5 1 calc R . . D 2
H4'B H 0.4518 0.6815 0.5147 0.039 Uiso 0.5 1 calc R . . D 2
C5 C 0.5000 0.4493(8) 0.6760(11) 0.065(4) Uani 1 2 d S T P D .
H5A H 0.5643 0.4292 0.7030 0.098 Uiso 0.5 1 d R . . E -1
H5B H 0.4818 0.3999 0.6126 0.098 Uiso 0.5 1 d R . . E -1
H5C H 0.4539 0.4407 0.7387 0.098 Uiso 0.5 1 d R . . E -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 Cl1 2.585(2) . ?
Sn1 Cl2 2.493(2) . ?
Sn1 Cl3 2.933(2) . ?
N1 C1 1.472(8) . ?
N1 C2 1.463(9) . ?
N1 C3 1.465(13) . ?
N1 C3' 1.553(13) . ?
N2 C4 1.558(16) 4_655 ?
N2 C4 1.558(16) . ?
N2 C4' 1.475(19) 4_655 ?
N2 C4' 1.475(19) . ?
N2 C5 1.469(10) . ?
C3 C4 1.50(2) . ?
C3' C4' 1.52(2) . ?

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 Cl3 93.59(3) . . ?
Cl2 Sn1 Cl1 90.69(8) . . ?
Cl2 Sn1 Cl3 84.27(4) . . ?
C1 N1 C3' 125.1(7) . . ?
C2 N1 C1 110.6(5) . . ?
C2 N1 C3 125.4(9) . . ?
C2 N1 C3' 98.0(7) . . ?
C3 N1 C1 96.3(7) . . ?
C4 N2 C4 134.2(17) . 4_655 ?
C4' N2 C4' 86.8(13) . 4_655 ?
C5 N2 C4 99.9(7) . . ?
C5 N2 C4 99.9(7) . 4_655 ?
C5 N2 C4' 123.1(8) . 4_655 ?
C5 N2 C4' 123.1(8) . . ?
N1 C3 C4 109.3(11) . . ?
C3 C4 N2 110.4(11) . . ?
C4' C3' N1 108.6(10) . . ?
N2 C4' C3' 109.0(12) . . ?

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 H1B Cl3 0.98 2.12 3.078(5) 166.8 3_564
N2 H2 Cl4 0.98 2.05 3.005(8) 163.9 .

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.119
_oxdiff_exptl_absorpt_empirical_full_min 0.895
####################################################################### 
# 
# 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_mo_xm2_220_8_1_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2367529'
loop_
_audit_author_name
_audit_author_address
'Zhien Lin'
;Sichuan University
China
;
_audit_update_record             
;
2024-07-03 deposited with the CCDC.	2024-07-19 downloaded from the CCDC.
;
_audit_creation_date             2024-06-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl6 Sn, Cl, C9 H26 N3'
_chemical_formula_sum            'C9 H26 Cl7 N3 Sn'
_chemical_formula_weight         543.17
_chemical_absolute_configuration unk
_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'
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      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, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   8.5233(8)
_cell_length_b                   9.9447(7)
_cell_length_c                   24.7591(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2098.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7370
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.21
_shelx_estimated_absorpt_T_max   0.677
_shelx_estimated_absorpt_T_min   0.300
_exptl_absorpt_coefficient_mu    2.103
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4042
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1430 before and 0.0606 after correction. The Ratio of minimum to maximum transmission is 0.5421. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.719
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.754
_exptl_crystal_size_mid          0.404
_exptl_crystal_size_min          0.201
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            18963
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.530
_diffrn_reflns_theta_min         2.207
_diffrn_ambient_temperature      299.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.746
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.989
_reflns_number_gt                4692
_reflns_number_total             4777
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.850
_refine_diff_density_min         -0.709
_refine_diff_density_rms         0.085
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.40(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         4777
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0268
_refine_ls_restrained_S_all      1.121
_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)+(0.0209P)²+1.6996P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0661
_refine_ls_wR_factor_ref         0.0664
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.60(3)
 0.40(3)
2. 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
3.a Ternary CH refined with riding coordinates:
 N1(H1), N2(H2), N3(H3)
3.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C6(H6A,H6B), C7(H7A,H7B)
3.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C5(H5A,H5B,H5C), C8(H8A,H8B,H8C), C9(H9A,
 H9B,H9C)
;
_atom_sites_solution_hydrogens   geom
_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 0.22390(4) 0.70327(3) 0.65872(2) 0.02709(8) Uani 1 1 d . . . . .
Cl1 Cl 0.42814(15) 0.56324(12) 0.70093(5) 0.0367(2) Uani 1 1 d . . . . .
Cl2 Cl 0.25873(17) 0.57430(13) 0.57601(5) 0.0489(3) Uani 1 1 d . . . . .
Cl3 Cl 0.0166(2) 0.83512(15) 0.61911(6) 0.0563(4) Uani 1 1 d . . . . .
Cl4 Cl 0.20166(19) 0.82638(14) 0.74213(5) 0.0514(3) Uani 1 1 d . . . . .
Cl5 Cl 0.4229(2) 0.86005(15) 0.62899(7) 0.0590(4) Uani 1 1 d . . . . .
Cl6 Cl 0.03660(17) 0.53599(14) 0.68819(7) 0.0546(4) Uani 1 1 d . . . . .
Cl7 Cl 0.5668(2) 0.30045(16) 0.47658(5) 0.0556(4) Uani 1 1 d . . . . .
N1 N 0.2757(5) 0.2661(3) 0.69293(14) 0.0316(7) Uani 1 1 d . . . . .
H1 H 0.259937 0.359843 0.681988 0.038 Uiso 1 1 calc R . . . .
N2 N 0.6232(5) 0.2532(4) 0.59564(16) 0.0367(9) Uani 1 1 d . . . . .
H2 H 0.618834 0.259019 0.556158 0.044 Uiso 1 1 calc R . . . .
N3 N 0.7221(6) 0.5348(4) 0.53638(14) 0.0354(8) Uani 1 1 d . . . . .
H3 H 0.666842 0.469041 0.513861 0.043 Uiso 1 1 calc R . . . .
C1 C 0.2629(7) 0.2606(6) 0.75306(18) 0.0478(13) Uani 1 1 d . . . . .
H1A H 0.266931 0.168655 0.764778 0.072 Uiso 1 1 calc GR . . . .
H1B H 0.165279 0.300022 0.764155 0.072 Uiso 1 1 calc GR . . . .
H1C H 0.348346 0.309636 0.768905 0.072 Uiso 1 1 calc GR . . . .
C2 C 0.1499(7) 0.1856(7) 0.6679(2) 0.0550(14) Uani 1 1 d . . . . .
H2A H 0.151667 0.198485 0.629474 0.083 Uiso 1 1 calc GR . . . .
H2B H 0.050215 0.213778 0.681930 0.083 Uiso 1 1 calc GR . . . .
H2C H 0.166077 0.092245 0.675988 0.083 Uiso 1 1 calc GR . . . .
C3 C 0.4367(6) 0.2253(5) 0.67489(17) 0.0339(10) Uani 1 1 d . . . . .
H3A H 0.452231 0.130218 0.681748 0.041 Uiso 1 1 calc R . . . .
H3B H 0.514881 0.274998 0.695191 0.041 Uiso 1 1 calc R . . . .
C4 C 0.4562(6) 0.2539(5) 0.61439(19) 0.0386(11) Uani 1 1 d . . . . .
H4A H 0.398099 0.186921 0.594138 0.046 Uiso 1 1 calc R . . . .
H4B H 0.410639 0.341054 0.606376 0.046 Uiso 1 1 calc R . . . .
C5 C 0.7047(8) 0.1240(6) 0.6080(3) 0.0575(16) Uani 1 1 d . . . . .
H5A H 0.725636 0.118802 0.646007 0.086 Uiso 1 1 calc GR . . . .
H5B H 0.801753 0.119975 0.588369 0.086 Uiso 1 1 calc GR . . . .
H5C H 0.639067 0.049999 0.597456 0.086 Uiso 1 1 calc GR . . . .
C6 C 0.7252(9) 0.3686(5) 0.6137(2) 0.0512(14) Uani 1 1 d . . . . .
H6A H 0.724958 0.369884 0.652877 0.061 Uiso 1 1 calc R . . . .
H6B H 0.831833 0.349516 0.602340 0.061 Uiso 1 1 calc R . . . .
C7 C 0.6850(7) 0.5043(6) 0.5948(2) 0.0470(13) Uani 1 1 d . . . . .
H7A H 0.740032 0.568933 0.617200 0.056 Uiso 1 1 calc R . . . .
H7B H 0.573480 0.518137 0.600373 0.056 Uiso 1 1 calc R . . . .
C8 C 0.6552(10) 0.6710(7) 0.5247(3) 0.073(2) Uani 1 1 d . . . . .
H8A H 0.543323 0.668658 0.529151 0.109 Uiso 1 1 calc GR . . . .
H8B H 0.679908 0.696130 0.488206 0.109 Uiso 1 1 calc GR . . . .
H8C H 0.699377 0.735634 0.549135 0.109 Uiso 1 1 calc GR . . . .
C9 C 0.8854(9) 0.5341(8) 0.5210(3) 0.071(2) Uani 1 1 d . . . . .
H9A H 0.943387 0.592700 0.544459 0.106 Uiso 1 1 calc GR . . . .
H9B H 0.895385 0.564812 0.484371 0.106 Uiso 1 1 calc GR . . . .
H9C H 0.926134 0.444391 0.523837 0.106 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 Cl1 2.4620(12) . ?
Sn1 Cl2 2.4346(11) . ?
Sn1 Cl3 2.4091(14) . ?
Sn1 Cl4 2.4082(11) . ?
Sn1 Cl5 2.4184(14) . ?
Sn1 Cl6 2.4184(14) . ?
N1 H1 0.9800 . ?
N1 C1 1.494(6) . ?
N1 C2 1.474(7) . ?
N1 C3 1.499(6) . ?
N2 H2 0.9800 . ?
N2 C4 1.497(7) . ?
N2 C5 1.492(7) . ?
N2 C6 1.507(7) . ?
N3 H3 0.9800 . ?
N3 C7 1.511(6) . ?
N3 C8 1.499(8) . ?
N3 C9 1.443(8) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.534(6) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.470(8) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 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
Cl2 Sn1 Cl1 88.45(4) . . ?
Cl3 Sn1 Cl1 177.81(6) . . ?
Cl3 Sn1 Cl2 91.93(5) . . ?
Cl3 Sn1 Cl5 92.26(6) . . ?
Cl3 Sn1 Cl6 90.75(6) . . ?
Cl4 Sn1 Cl1 88.81(5) . . ?
Cl4 Sn1 Cl2 177.15(5) . . ?
Cl4 Sn1 Cl3 90.84(5) . . ?
Cl4 Sn1 Cl5 89.34(6) . . ?
Cl4 Sn1 Cl6 92.24(6) . . ?
Cl5 Sn1 Cl1 89.89(6) . . ?
Cl5 Sn1 Cl2 89.89(6) . . ?
Cl5 Sn1 Cl6 176.58(6) . . ?
Cl6 Sn1 Cl1 87.11(5) . . ?
Cl6 Sn1 Cl2 88.39(6) . . ?
C1 N1 H1 107.5 . . ?
C1 N1 C3 110.7(4) . . ?
C2 N1 H1 107.5 . . ?
C2 N1 C1 110.3(4) . . ?
C2 N1 C3 113.2(4) . . ?
C3 N1 H1 107.5 . . ?
C4 N2 H2 105.8 . . ?
C4 N2 C6 116.9(4) . . ?
C5 N2 H2 105.8 . . ?
C5 N2 C4 112.5(4) . . ?
C5 N2 C6 109.1(5) . . ?
C6 N2 H2 105.8 . . ?
C7 N3 H3 108.1 . . ?
C8 N3 H3 108.1 . . ?
C8 N3 C7 106.7(4) . . ?
C9 N3 H3 108.1 . . ?
C9 N3 C7 117.0(5) . . ?
C9 N3 C8 108.7(5) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C3 H3A 109.7 . . ?
N1 C3 H3B 109.7 . . ?
N1 C3 C4 109.9(4) . . ?
H3A C3 H3B 108.2 . . ?
C4 C3 H3A 109.7 . . ?
C4 C3 H3B 109.7 . . ?
N2 C4 C3 113.9(4) . . ?
N2 C4 H4A 108.8 . . ?
N2 C4 H4B 108.8 . . ?
C3 C4 H4A 108.8 . . ?
C3 C4 H4B 108.8 . . ?
H4A C4 H4B 107.7 . . ?
N2 C5 H5A 109.5 . . ?
N2 C5 H5B 109.5 . . ?
N2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C6 H6A 107.8 . . ?
N2 C6 H6B 107.8 . . ?
H6A C6 H6B 107.1 . . ?
C7 C6 N2 118.0(5) . . ?
C7 C6 H6A 107.8 . . ?
C7 C6 H6B 107.8 . . ?
N3 C7 H7A 108.3 . . ?
N3 C7 H7B 108.3 . . ?
C6 C7 N3 116.1(5) . . ?
C6 C7 H7A 108.3 . . ?
C6 C7 H7B 108.3 . . ?
H7A C7 H7B 107.4 . . ?
N3 C8 H8A 109.5 . . ?
N3 C8 H8B 109.5 . . ?
N3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C9 H9A 109.5 . . ?
N3 C9 H9B 109.5 . . ?
N3 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1 Cl1 0.98 2.52 3.234(4) 129.3 . yes
N1 H1 Cl6 0.98 2.59 3.372(4) 136.7 . yes
N2 H2 Cl7 0.98 2.06 3.024(4) 166.8 . yes
N3 H3 Cl7 0.98 2.10 3.062(4) 168.6 . yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C3 C4 N2 163.9(4) . . . . ?
N2 C6 C7 N3 -74.1(7) . . . . ?
C1 N1 C3 C4 -170.6(4) . . . . ?
C2 N1 C3 C4 65.0(5) . . . . ?
C4 N2 C6 C7 -64.4(6) . . . . ?
C5 N2 C4 C3 56.6(6) . . . . ?
C5 N2 C6 C7 166.6(5) . . . . ?
C6 N2 C4 C3 -70.7(5) . . . . ?
C8 N3 C7 C6 173.7(6) . . . . ?
C9 N3 C7 C6 -64.4(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.60(3)
2 0.40(3)

