# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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 1567477'
loop_
_audit_author_name
_audit_author_address
'Amey Wadawale'
;Bhabha Atomic Research Centre
India
;
_audit_update_record             
;
2021-08-04 deposited with the CCDC.	2021-08-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H26 N2 S2 Sn'
_chemical_formula_weight         453.22

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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           5
_space_group_name_H-M_alt        'I 2'
_space_group_name_Hall           'I 2y'

_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'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'

_cell_length_a                   10.3417(9)
_cell_length_b                   7.0909(6)
_cell_length_c                   13.9107(12)
_cell_angle_alpha                90
_cell_angle_beta                 102.760(8)
_cell_angle_gamma                90
_cell_volume                     994.91(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    4074
_cell_measurement_theta_min      3.2390
_cell_measurement_theta_max      30.4950

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_F_000             460
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.495
_shelx_estimated_absorpt_T_min   0.865
_shelx_estimated_absorpt_T_max   0.865
_exptl_absorpt_correction_T_min  0.88932
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.57a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.730
_oxdiff_exptl_absorpt_empirical_full_max 1.424
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      298(2)
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            5355
_diffrn_reflns_av_unetI/netI     0.0296
_diffrn_reflns_av_R_equivalents  0.0233
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.003
_diffrn_reflns_theta_max         31.040
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.795
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.795
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.792
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0330902000
_diffrn_orient_matrix_UB_12      -0.0708797000
_diffrn_orient_matrix_UB_13      -0.0213589000
_diffrn_orient_matrix_UB_21      0.0340911000
_diffrn_orient_matrix_UB_22      0.0706419000
_diffrn_orient_matrix_UB_23      -0.0207558000
_diffrn_orient_matrix_UB_31      0.0518292000
_diffrn_orient_matrix_UB_32      -0.0011228000
_diffrn_orient_matrix_UB_33      0.0429499000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     34.00  74.00   0.50    9.56    --    5.30  45.00 119.00   80
  2  ω     -7.00  19.00   0.50    9.56    --    5.30  45.00 119.00   52
  3  ω    -65.00 -14.00   0.50    9.56    --    5.30 -45.00 -30.00  102
  4  ω    -22.00   3.00   0.50    9.56    --   -4.99 -99.00   0.00   50
  5  ω    -22.00  16.00   0.50    9.56    --   -4.99 -99.00  30.00   76
  6  ω    -22.00  29.00   0.50    9.56    --   -4.99 -99.00 150.00  102
  7  ω    -21.00  13.00   0.50    9.56    --   -4.99 -99.00 -90.00   68
  8  ω    -22.00  23.00   0.50    9.56    --   -4.99 -99.00-150.00   90
;
_diffrn_measurement_method       'ω scans'
_diffrn_oxdiff_digest_frames     
;
01aef266654a9c2b6e54cf02de793fb2c400025b798
;
_diffrn_oxdiff_digest_hkl        
;
0186147302f673b195dfd4951785d65a7af59c
;
_reflns_number_total             2291
_reflns_number_gt                2260
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.685
_reflns_Friedel_fraction_max     0.629
_reflns_Friedel_fraction_full    0.911

_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       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_structure_solution    SUPERFLIP
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0340P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.48(4)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         2291
_refine_ls_number_parameters     193
_refine_ls_number_restraints     110
_refine_ls_R_factor_all          0.0251
_refine_ls_R_factor_gt           0.0244
_refine_ls_wR_factor_ref         0.0562
_refine_ls_wR_factor_gt          0.0558
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.005
_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
C1 C 0.5604(16) 0.136(2) 0.8001(9) 0.034(3) Uani 0.314(3) 1 d G U P A 1
C2 C 0.5821(14) 0.1912(12) 0.7091(11) 0.051(4) Uani 0.314(3) 1 d G U P A 1
H2 H 0.586121 0.318618 0.694068 0.062 Uiso 0.314(3) 1 calc R U P A 1
C3 C 0.5979(15) 0.056(2) 0.6404(6) 0.064(5) Uani 0.314(3) 1 d G U P A 1
H3 H 0.612426 0.092289 0.579473 0.077 Uiso 0.314(3) 1 calc R U P A 1
C4 C 0.5919(15) -0.1348(19) 0.6628(11) 0.057(5) Uani 0.314(3) 1 d G U P A 1
H4 H 0.602436 -0.225482 0.616870 0.069 Uiso 0.314(3) 1 calc R U P A 1
C5 C 0.5701(13) -0.1895(14) 0.7539(14) 0.049(4) Uani 0.314(3) 1 d G U P A 1
H5 H 0.566141 -0.316929 0.768863 0.059 Uiso 0.314(3) 1 calc R U P A 1
N1 N 0.5544(15) -0.054(3) 0.8225(7) 0.042(4) Uani 0.314(3) 1 d G U P A 1
S1 S 0.5406(3) 0.3167(5) 0.8834(2) 0.0444(10) Uani 0.314(3) 1 d . . P A 1
Sn1 Sn 0.500000 0.0631(3) 1.000000 0.0293(7) Uani 0.314(3) 2 d S T P A 1
C6 C 0.3003(18) -0.051(3) 0.9339(12) 0.038(3) Uani 0.314(3) 1 d . U P A 1
C7 C 0.2062(18) -0.022(5) 0.998(2) 0.054(6) Uani 0.314(3) 1 d . U P A 1
H7A H 0.227204 -0.107072 1.053018 0.081 Uiso 0.314(3) 1 calc R U P A 1
H7B H 0.117705 -0.046437 0.961273 0.081 Uiso 0.314(3) 1 calc R U P A 1
H7C H 0.212333 0.105472 1.021493 0.081 Uiso 0.314(3) 1 calc R U P A 1
C8 C 0.265(4) 0.003(6) 0.832(3) 0.074(10) Uani 0.314(3) 1 d . U P A 1
H8A H 0.173712 -0.025418 0.805533 0.111 Uiso 0.314(3) 1 calc R U P A 1
H8B H 0.319539 -0.064422 0.795939 0.111 Uiso 0.314(3) 1 calc R U P A 1
H8C H 0.279477 0.136434 0.826425 0.111 Uiso 0.314(3) 1 calc R U P A 1
C9 C 0.3112(19) -0.267(2) 0.9455(15) 0.060(5) Uani 0.314(3) 1 d . U P A 1
H9A H 0.225538 -0.322490 0.921604 0.090 Uiso 0.314(3) 1 calc R U P A 1
H9B H 0.342724 -0.297819 1.013802 0.090 Uiso 0.314(3) 1 calc R U P A 1
H9C H 0.372031 -0.314035 0.908249 0.090 Uiso 0.314(3) 1 calc R U P A 1
C1A C 0.5640(6) -0.1615(7) 0.7976(4) 0.0314(15) Uani 0.686(3) 1 d G . P A 2
C2A C 0.5876(5) -0.1991(8) 0.7049(5) 0.0482(18) Uani 0.686(3) 1 d G . P A 2
H2A H 0.594589 -0.323122 0.684893 0.058 Uiso 0.686(3) 1 calc R U P A 2
C3A C 0.6007(7) -0.0513(14) 0.6421(3) 0.058(3) Uani 0.686(3) 1 d G . P A 2
H3A H 0.616538 -0.076476 0.580080 0.070 Uiso 0.686(3) 1 calc R U P A 2
C4A C 0.5903(8) 0.1340(11) 0.6720(5) 0.058(3) Uani 0.686(3) 1 d G . P A 2
H4A H 0.599079 0.232910 0.629964 0.070 Uiso 0.686(3) 1 calc R U P A 2
C5A C 0.5667(8) 0.1716(6) 0.7647(6) 0.050(2) Uani 0.686(3) 1 d G . P A 2
H5A H 0.559672 0.295653 0.784662 0.060 Uiso 0.686(3) 1 calc R U P A 2
N1A N 0.5535(8) 0.0239(9) 0.8275(3) 0.0350(17) Uani 0.686(3) 1 d G U P A 2
Sn1A Sn 0.500000 -0.07035(3) 1.000000 0.0292(3) Uani 0.686(3) 2 d S T P A 2
S1A S 0.54252(15) -0.3230(3) 0.88431(9) 0.0432(4) Uani 0.686(3) 1 d . . P A 2
C6A C 0.3018(8) 0.0473(14) 0.9352(5) 0.0373(14) Uani 0.686(3) 1 d . U P A 2
C7A C 0.1994(12) 0.005(3) 0.9902(8) 0.071(5) Uani 0.686(3) 1 d . . P A 2
H7A1 H 0.183674 -0.128063 0.989416 0.107 Uiso 0.686(3) 1 calc R U P A 2
H7A2 H 0.118898 0.069552 0.960148 0.107 Uiso 0.686(3) 1 calc R U P A 2
H7A3 H 0.228706 0.047357 1.057129 0.107 Uiso 0.686(3) 1 calc R U P A 2
C8A C 0.2502(16) -0.019(3) 0.8277(9) 0.054(3) Uani 0.686(3) 1 d . . P A 2
H8A1 H 0.163067 0.031726 0.802763 0.081 Uiso 0.686(3) 1 calc R U P A 2
H8A2 H 0.246491 -0.153927 0.825708 0.081 Uiso 0.686(3) 1 calc R U P A 2
H8A3 H 0.308899 0.025234 0.787870 0.081 Uiso 0.686(3) 1 calc R U P A 2
C9A C 0.3130(7) 0.2617(9) 0.9376(6) 0.0613(17) Uani 0.686(3) 1 d . U P A 2
H9A1 H 0.346750 0.302911 1.004120 0.092 Uiso 0.686(3) 1 calc R U P A 2
H9A2 H 0.227083 0.316168 0.912875 0.092 Uiso 0.686(3) 1 calc R U P A 2
H9A3 H 0.372230 0.301172 0.897137 0.092 Uiso 0.686(3) 1 calc R U 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
C1 C2 1.3900 . ?
C1 N1 1.3900 . ?
C1 S1 1.767(9) . ?
C2 C3 1.3900 . ?
C3 C4 1.3900 . ?
C4 C5 1.3900 . ?
C5 N1 1.3900 . ?
S1 Sn1 2.519(4) . ?
Sn1 C6 2.219(17) 2_657 ?
Sn1 C6 2.219(17) . ?
C6 C8 1.44(4) . ?
C6 C7 1.47(3) . ?
C6 C9 1.54(3) . ?
C1A C2A 1.3900 . ?
C1A N1A 1.3900 . ?
C1A S1A 1.713(4) . ?
C2A C3A 1.3900 . ?
C3A C4A 1.3900 . ?
C4A C5A 1.3900 . ?
C5A N1A 1.3900 . ?
Sn1A C6A 2.212(8) . ?
Sn1A C6A 2.212(8) 2_657 ?
Sn1A S1A 2.5110(18) 2_657 ?
Sn1A S1A 2.5110(18) . ?
C6A C7A 1.467(15) . ?
C6A C9A 1.525(13) . ?
C6A C8A 1.545(14) . ?

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
C2 C1 N1 120.0 . . ?
C2 C1 S1 117.4(13) . . ?
N1 C1 S1 122.6(13) . . ?
C1 C2 C3 120.0 . . ?
C4 C3 C2 120.0 . . ?
C3 C4 C5 120.0 . . ?
N1 C5 C4 120.0 . . ?
C5 N1 C1 120.0 . . ?
C1 S1 Sn1 88.0(6) . . ?
C6 Sn1 C6 137.3(12) 2_657 . ?
C6 Sn1 S1 105.4(5) 2_657 2_657 ?
C6 Sn1 S1 104.7(5) . 2_657 ?
C6 Sn1 S1 104.7(5) 2_657 . ?
C6 Sn1 S1 105.4(5) . . ?
S1 Sn1 S1 88.85(18) 2_657 . ?
C8 C6 C7 120(3) . . ?
C8 C6 C9 111(2) . . ?
C7 C6 C9 97(2) . . ?
C8 C6 Sn1 109(2) . . ?
C7 C6 Sn1 112.2(12) . . ?
C9 C6 Sn1 106.2(14) . . ?
C2A C1A N1A 120.0 . . ?
C2A C1A S1A 127.0(5) . . ?
N1A C1A S1A 113.0(5) . . ?
C3A C2A C1A 120.0 . . ?
C2A C3A C4A 120.0 . . ?
C5A C4A C3A 120.0 . . ?
C4A C5A N1A 120.0 . . ?
C5A N1A C1A 120.0 . . ?
C6A Sn1A C6A 135.7(5) . 2_657 ?
C6A Sn1A S1A 106.6(2) . . ?
C6A Sn1A S1A 104.6(2) 2_657 . ?
S1A Sn1A S1A 88.97(8) 2_657 . ?
C1A S1A Sn1A 92.5(2) . . ?
C7A C6A C9A 104.5(10) . . ?
C7A C6A C8A 108.0(10) . . ?
C9A C6A C8A 109.3(9) . . ?
C7A C6A Sn1A 115.0(8) . . ?
C9A C6A Sn1A 107.9(5) . . ?
C8A C6A Sn1A 111.8(7) . . ?

_refine_diff_density_max         0.299
_refine_diff_density_min         -0.227
_refine_diff_density_rms         0.050



_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
####################################################################### 
# 
# 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 1567479'
loop_
_audit_author_name
_audit_author_address
'Amey Wadawale'
;Bhabha Atomic Research Centre
India
;
_audit_update_record             
;
2021-08-04 deposited with the CCDC.	2021-08-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C13 H22 Cl N S Sn'
_chemical_formula_weight         378.51

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      Orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n a m'
_space_group_name_Hall           '-P 2c 2n'

_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+1/2'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x-1/2, -y-1/2, z'

_cell_length_a                   19.497(2)
_cell_length_b                   6.8221(6)
_cell_length_c                   12.4255(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1652.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    7642
_cell_measurement_theta_min      3.1850
_cell_measurement_theta_max      30.6620

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_F_000             760
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    1.816
_shelx_estimated_absorpt_T_min   0.713
_shelx_estimated_absorpt_T_max   0.982
_exptl_absorpt_correction_T_min  0.61064
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.57a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.279
_oxdiff_exptl_absorpt_empirical_full_max 2.182
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      298(2)
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            11348
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.164
_diffrn_reflns_theta_max         30.658
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.801
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.801
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.801
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0258697000
_diffrn_orient_matrix_UB_12      0.0385277000
_diffrn_orient_matrix_UB_13      -0.0341013000
_diffrn_orient_matrix_UB_21      0.0251102000
_diffrn_orient_matrix_UB_22      0.0209212000
_diffrn_orient_matrix_UB_23      -0.0397253000
_diffrn_orient_matrix_UB_31      -0.0050051000
_diffrn_orient_matrix_UB_32      -0.0940744000
_diffrn_orient_matrix_UB_33      -0.0227678000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -6.00  77.30   0.35    4.30    --    5.06  33.00 107.00  238
  2  ω    -20.00   9.05   0.35    4.30    --    5.06 -99.00 -90.00   83
  3  ω    -25.00  17.35   0.35    4.30    --   -4.75 -77.00-180.00  121
  4  ω    -67.00  15.95   0.35    4.30    --    5.06 -33.00 -50.00  237
  5  ω    -77.00 -59.50   0.35    4.30    --   -4.75 -77.00-180.00   50
;
_diffrn_measurement_method       'ω scans'
_diffrn_oxdiff_digest_frames     
;
01bfa0a01d61a0c62877b1badb044efdf9000253589
;
_diffrn_oxdiff_digest_hkl        
;
01a62307b86770cf2f2a500f83403d384f86e5
;
_reflns_number_total             2135
_reflns_number_gt                1812
_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       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_structure_solution    SUPERFLIP
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0299P)²+0.4797P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_extinction_coef       0.0027(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2135
_refine_ls_number_parameters     117
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0253
_refine_ls_wR_factor_ref         0.0631
_refine_ls_wR_factor_gt          0.0592
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_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
C1 C 0.21626(17) 0.4418(4) 0.250000 0.0463(7) Uani 1 2 d S T P A .
C2 C 0.14770(18) 0.3878(6) 0.250000 0.0545(8) Uani 1 2 d S T P . .
H2 H 0.135002 0.256377 0.250000 0.065 Uiso 1 2 calc R U P . .
C3 C 0.09892(19) 0.5337(6) 0.250000 0.0626(9) Uani 1 2 d S T P . .
H3 H 0.052585 0.501349 0.250000 0.075 Uiso 1 2 calc R U P . .
C4 C 0.11861(18) 0.7265(6) 0.250000 0.0646(10) Uani 1 2 d S T P . .
H4 H 0.086178 0.826423 0.250000 0.078 Uiso 1 2 calc R U P . .
C5 C 0.18707(18) 0.7678(5) 0.250000 0.0581(8) Uani 1 2 d S T P A .
H5 H 0.200596 0.898558 0.250000 0.070 Uiso 1 2 calc R U P . .
C6 C 0.37670(12) 0.6884(4) 0.08927(19) 0.0517(5) Uani 1 1 d . . . . .
C7 C 0.3779(2) 0.5212(7) 0.0093(3) 0.1051(13) Uani 1 1 d . . . . .
H7A H 0.389124 0.570834 -0.060833 0.158 Uiso 1 1 calc R U . . .
H7B H 0.333563 0.459926 0.007057 0.158 Uiso 1 1 calc R U . . .
H7C H 0.411666 0.426661 0.030823 0.158 Uiso 1 1 calc R U . . .
N1 N 0.23570(13) 0.6294(4) 0.250000 0.0488(6) Uani 1 2 d S T P . .
S1 S 0.28450(5) 0.27736(12) 0.250000 0.0674(3) Uani 1 2 d S T P . .
Cl1 Cl 0.46389(5) 0.35008(17) 0.250000 0.0823(3) Uani 1 2 d S T P . .
Sn1 Sn 0.36146(2) 0.56286(3) 0.250000 0.04326(10) Uani 1 2 d S T P A .
C9 C 0.334(2) 0.868(5) 0.071(3) 0.134(11) Uani 0.38(4) 1 d . . P A 1
H9A H 0.346571 0.967948 0.121788 0.201 Uiso 0.38(4) 1 calc R U P A 1
H9B H 0.286186 0.836332 0.080339 0.201 Uiso 0.38(4) 1 calc R U P A 1
H9C H 0.341085 0.915979 -0.000808 0.201 Uiso 0.38(4) 1 calc R U P A 1
C8 C 0.4387(13) 0.819(4) 0.0868(18) 0.079(5) Uani 0.38(4) 1 d . . P A 1
H8A H 0.478340 0.746156 0.108896 0.118 Uiso 0.38(4) 1 calc R U P A 1
H8B H 0.431874 0.927640 0.134845 0.118 Uiso 0.38(4) 1 calc R U P A 1
H8C H 0.445464 0.867439 0.014967 0.118 Uiso 0.38(4) 1 calc R U P A 1
C9A C 0.3148(7) 0.808(2) 0.0584(7) 0.080(3) Uani 0.62(4) 1 d . . P A 2
H9A1 H 0.323361 0.872769 -0.008780 0.121 Uiso 0.62(4) 1 calc R U P A 2
H9A2 H 0.305869 0.903436 0.113207 0.121 Uiso 0.62(4) 1 calc R U P A 2
H9A3 H 0.275841 0.722817 0.051050 0.121 Uiso 0.62(4) 1 calc R U P A 2
C8A C 0.4496(10) 0.766(4) 0.0893(13) 0.124(7) Uani 0.62(4) 1 d . . P A 2
H8A1 H 0.464158 0.789579 0.016596 0.186 Uiso 0.62(4) 1 calc R U P A 2
H8A2 H 0.479518 0.672089 0.122312 0.186 Uiso 0.62(4) 1 calc R U P A 2
H8A3 H 0.451367 0.886984 0.129090 0.186 Uiso 0.62(4) 1 calc R U 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
C1 N1 1.334(4) . ?
C1 C2 1.387(5) . ?
C1 S1 1.741(3) . ?
C2 C3 1.377(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.370(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.364(5) . ?
C4 H4 0.9300 . ?
C5 N1 1.338(4) . ?
C5 H5 0.9300 . ?
C6 C8 1.503(18) . ?
C6 C9 1.504(19) . ?
C6 C9A 1.504(12) . ?
C6 C7 1.513(4) . ?
C6 C8A 1.519(16) . ?
C6 Sn1 2.193(2) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
N1 Sn1 2.494(3) . ?
S1 Sn1 2.4588(10) . ?
Cl1 Sn1 2.4688(9) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9A H9A1 0.9600 . ?
C9A H9A2 0.9600 . ?
C9A H9A3 0.9600 . ?
C8A H8A1 0.9600 . ?
C8A H8A2 0.9600 . ?
C8A H8A3 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
N1 C1 C2 121.9(3) . . ?
N1 C1 S1 113.6(2) . . ?
C2 C1 S1 124.4(3) . . ?
C3 C2 C1 118.3(3) . . ?
C3 C2 H2 120.9 . . ?
C1 C2 H2 120.9 . . ?
C4 C3 C2 120.0(3) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C5 C4 C3 118.2(3) . . ?
C5 C4 H4 120.9 . . ?
C3 C4 H4 120.9 . . ?
N1 C5 C4 123.2(3) . . ?
N1 C5 H5 118.4 . . ?
C4 C5 H5 118.4 . . ?
C8 C6 C9 88(3) . . ?
C8 C6 C7 115.0(10) . . ?
C9 C6 C7 121.7(18) . . ?
C9A C6 C7 104.6(5) . . ?
C9A C6 C8A 124.1(14) . . ?
C7 C6 C8A 104.5(9) . . ?
C8 C6 Sn1 111.1(9) . . ?
C9 C6 Sn1 112.4(8) . . ?
C9A C6 Sn1 109.6(5) . . ?
C7 C6 Sn1 107.8(2) . . ?
C8A C6 Sn1 105.3(7) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C1 N1 C5 118.4(3) . . ?
C1 N1 Sn1 96.0(2) . . ?
C5 N1 Sn1 145.6(2) . . ?
C1 S1 Sn1 87.47(10) . . ?
C6 Sn1 C6 131.17(13) . 6_556 ?
C6 Sn1 S1 113.08(7) . . ?
C6 Sn1 S1 113.08(7) 6_556 . ?
C6 Sn1 Cl1 96.89(6) . . ?
C6 Sn1 Cl1 96.89(6) 6_556 . ?
S1 Sn1 Cl1 91.60(4) . . ?
C6 Sn1 N1 93.56(7) . . ?
C6 Sn1 N1 93.56(7) 6_556 . ?
S1 Sn1 N1 62.87(6) . . ?
Cl1 Sn1 N1 154.47(6) . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9A H9A1 109.5 . . ?
C6 C9A H9A2 109.5 . . ?
H9A1 C9A H9A2 109.5 . . ?
C6 C9A H9A3 109.5 . . ?
H9A1 C9A H9A3 109.5 . . ?
H9A2 C9A H9A3 109.5 . . ?
C6 C8A H8A1 109.5 . . ?
C6 C8A H8A2 109.5 . . ?
H8A1 C8A H8A2 109.5 . . ?
C6 C8A H8A3 109.5 . . ?
H8A1 C8A H8A3 109.5 . . ?
H8A2 C8A H8A3 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
N1 C1 C2 C3 0.0 . . . . ?
S1 C1 C2 C3 180.0 . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C3 C4 C5 N1 0.0 . . . . ?
C2 C1 N1 C5 0.0 . . . . ?
S1 C1 N1 C5 180.0 . . . . ?
C2 C1 N1 Sn1 180.0 . . . . ?
S1 C1 N1 Sn1 0.0 . . . . ?
C4 C5 N1 C1 0.0 . . . . ?
C4 C5 N1 Sn1 180.0 . . . . ?
N1 C1 S1 Sn1 0.0 . . . . ?
C2 C1 S1 Sn1 180.0 . . . . ?

_refine_diff_density_max         0.484
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.064



_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
####################################################################### 
# 
# 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_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1567480'
loop_
_audit_author_name
_audit_author_address
'Amey Wadawale'
;Bhabha Atomic Research Centre
India
;
_audit_update_record             
;
2021-08-04 deposited with the CCDC.	2021-08-12 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT242_shelx               
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of         C7 Check 
RESPONSE: part of  disordered t-butyl group
;
# end Validation Reply Form


_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H25 Cl N2 S Sn'
_chemical_formula_weight         407.56

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.6643(7)
_cell_length_b                   13.7146(8)
_cell_length_c                   11.8166(7)
_cell_angle_alpha                90
_cell_angle_beta                 93.274(6)
_cell_angle_gamma                90
_cell_volume                     1887.23(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    7391
_cell_measurement_theta_min      3.4210
_cell_measurement_theta_max      29.5040

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_F_000             824
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    1.597
_shelx_estimated_absorpt_T_min   0.796
_shelx_estimated_absorpt_T_max   0.796
_exptl_absorpt_correction_T_min  0.83245
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.57a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.766
_oxdiff_exptl_absorpt_empirical_full_max 1.237
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      298(2)
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            16180
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.811
_diffrn_reflns_theta_max         30.960
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.791
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.791
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.791
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_orient_matrix_UB_11      0.0582241000
_diffrn_orient_matrix_UB_12      -0.0054531000
_diffrn_orient_matrix_UB_13      0.0198733000
_diffrn_orient_matrix_UB_21      -0.0179650000
_diffrn_orient_matrix_UB_22      -0.0199908000
_diffrn_orient_matrix_UB_23      0.0514204000
_diffrn_orient_matrix_UB_31      0.0008910000
_diffrn_orient_matrix_UB_32      -0.0473596000
_diffrn_orient_matrix_UB_33      -0.0239988000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -12.00  14.00   0.50    7.78    --   -4.99 -77.00  60.00   52
  2  ω    -53.00  18.00   0.50    7.78    --    5.30 -37.00 120.00  142
  3  ω    -23.00  24.00   0.50    7.78    --   -4.99 -99.00-120.00   94
  4  ω    -23.00  12.00   0.50    7.78    --   -4.99 -99.00-180.00   70
  5  ω    -36.00   5.00   0.50    7.78    --    5.30 -19.00-120.00   82
  6  ω    -70.00 -39.00   0.50    7.78    --    5.30 -19.00-120.00   62
;
_diffrn_measurement_method       'ω scans'
_diffrn_oxdiff_digest_frames     
;
016af27e3087c7571ff52c5194ffa7f26900025f934
;
_diffrn_oxdiff_digest_hkl        
;
01dc7429b8ba1cad5fe3f124de172686d62586
;
_reflns_number_total             4742
_reflns_number_gt                3209
_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       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_structure_solution    SUPERFLIP
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_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)+(0.0489P)²+0.6290P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4742
_refine_ls_number_parameters     181
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0343
_refine_ls_wR_factor_ref         0.1034
_refine_ls_wR_factor_gt          0.0942
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_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
C1 C 1.1406(2) 0.6962(2) 0.2019(3) 0.0606(7) Uani 1 1 d . U . . .
N1 N 1.06519(19) 0.63117(17) 0.2380(2) 0.0584(5) Uani 1 1 d . . . . .
C2 C 1.1091(3) 0.5476(2) 0.2808(3) 0.0695(8) Uani 1 1 d . . . . .
C3 C 1.2237(3) 0.5311(3) 0.2872(3) 0.0830(10) Uani 1 1 d . . . . .
H3 H 1.253517 0.473333 0.317705 0.100 Uiso 1 1 calc R U . . .
C4 C 1.2948(3) 0.6014(3) 0.2478(3) 0.0851(11) Uani 1 1 d . . . . .
N2 N 1.2542(2) 0.6856(2) 0.2033(3) 0.0773(8) Uani 1 1 d . . . . .
C5 C 1.0268(4) 0.4731(3) 0.3215(4) 0.1021(13) Uani 1 1 d . . . . .
H5A H 1.020898 0.479957 0.401758 0.153 Uiso 1 1 calc R U . . .
H5B H 1.054246 0.408931 0.305022 0.153 Uiso 1 1 calc R U . . .
H5C H 0.952664 0.482709 0.283594 0.153 Uiso 1 1 calc R U . . .
C6 C 1.4234(3) 0.5898(4) 0.2501(5) 0.1321(19) Uani 1 1 d . . . . .
H6A H 1.451492 0.570369 0.324606 0.198 Uiso 1 1 calc R U . . .
H6B H 1.457801 0.650753 0.230845 0.198 Uiso 1 1 calc R U . . .
H6C H 1.442717 0.540961 0.196202 0.198 Uiso 1 1 calc R U . . .
C7 C 0.8212(3) 0.6540(3) 0.0449(3) 0.0861(10) Uani 1 1 d . . . . .
C8 C 0.6997(6) 0.6717(9) 0.0250(10) 0.317(8) Uani 1 1 d . . . . .
H8A H 0.686621 0.740351 0.014774 0.476 Uiso 1 1 calc R U . . .
H8B H 0.659847 0.649235 0.088902 0.476 Uiso 1 1 calc R U . . .
H8C H 0.671946 0.637388 -0.041829 0.476 Uiso 1 1 calc R U . . .
C9 C 0.8509(6) 0.5492(4) 0.0699(5) 0.172(3) Uani 1 1 d . . . . .
H9A H 0.816396 0.529306 0.138043 0.257 Uiso 1 1 calc R U . . .
H9B H 0.932763 0.542346 0.079641 0.257 Uiso 1 1 calc R U . . .
H9C H 0.822457 0.508985 0.007967 0.257 Uiso 1 1 calc R U . . .
C10 C 0.8822(8) 0.6774(6) -0.0590(5) 0.186(3) Uani 1 1 d . . . . .
H10A H 0.843027 0.647241 -0.123507 0.279 Uiso 1 1 calc R U . . .
H10B H 0.959512 0.653193 -0.050798 0.279 Uiso 1 1 calc R U . . .
H10C H 0.883593 0.746754 -0.069616 0.279 Uiso 1 1 calc R U . . .
C11 C 0.8325(3) 0.7615(3) 0.3515(3) 0.0789(10) Uani 1 1 d . . . . .
C12 C 0.7052(4) 0.7779(4) 0.3453(5) 0.1253(18) Uani 1 1 d . . . . .
H12A H 0.666655 0.718253 0.324035 0.188 Uiso 1 1 calc R U . . .
H12B H 0.685801 0.827263 0.289937 0.188 Uiso 1 1 calc R U . . .
H12C H 0.681717 0.798601 0.418072 0.188 Uiso 1 1 calc R U . . .
C13 C 0.8891(5) 0.8537(5) 0.4033(5) 0.135(2) Uani 1 1 d . . . . .
H13A H 0.861170 0.909962 0.362077 0.202 Uiso 1 1 calc R U . . .
H13B H 0.970863 0.849279 0.399150 0.202 Uiso 1 1 calc R U . . .
H13C H 0.870551 0.859340 0.481195 0.202 Uiso 1 1 calc R U . . .
C14 C 0.8672(6) 0.6748(5) 0.4220(4) 0.157(3) Uani 1 1 d . . . . .
H14A H 0.850721 0.686748 0.499504 0.236 Uiso 1 1 calc R U . . .
H14B H 0.947979 0.663386 0.417359 0.236 Uiso 1 1 calc R U . . .
H14C H 0.825166 0.618618 0.394556 0.236 Uiso 1 1 calc R U . . .
Cl1 Cl 0.81049(12) 0.90401(9) 0.10851(12) 0.1220(5) Uani 1 1 d . . . . .
Sn1 Sn 0.88815(2) 0.75064(2) 0.17966(2) 0.05981(10) Uani 1 1 d . . . . .
S1 S 1.08245(7) 0.80551(6) 0.14937(9) 0.0770(3) Uani 1 1 d . 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
C1 N2 1.332(4) . ?
C1 N1 1.340(4) . ?
C1 S1 1.745(3) . ?
N1 C2 1.342(4) . ?
C2 C3 1.353(5) . ?
C2 C5 1.500(5) . ?
C3 C4 1.371(6) . ?
C4 N2 1.344(5) . ?
C4 C6 1.507(5) . ?
C7 C8 1.443(7) . ?
C7 C10 1.489(7) . ?
C7 C9 1.504(7) . ?
C7 Sn1 2.182(4) . ?
C11 C14 1.495(6) . ?
C11 C12 1.499(6) . ?
C11 C13 1.537(7) . ?
C11 Sn1 2.172(4) . ?
Cl1 Sn1 2.4217(10) . ?
Sn1 S1 2.4339(8) . ?

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
N2 C1 N1 126.5(3) . . ?
N2 C1 S1 117.7(2) . . ?
N1 C1 S1 115.8(2) . . ?
C1 N1 C2 116.4(3) . . ?
N1 C2 C3 121.2(3) . . ?
N1 C2 C5 117.7(3) . . ?
C3 C2 C5 121.1(3) . . ?
C2 C3 C4 118.6(3) . . ?
N2 C4 C3 122.1(3) . . ?
N2 C4 C6 115.2(4) . . ?
C3 C4 C6 122.7(4) . . ?
C1 N2 C4 115.2(3) . . ?
C8 C7 C10 110.0(7) . . ?
C8 C7 C9 113.9(7) . . ?
C10 C7 C9 104.6(5) . . ?
C8 C7 Sn1 108.9(4) . . ?
C10 C7 Sn1 107.6(3) . . ?
C9 C7 Sn1 111.6(3) . . ?
C14 C11 C12 112.5(4) . . ?
C14 C11 C13 109.6(5) . . ?
C12 C11 C13 107.3(4) . . ?
C14 C11 Sn1 112.4(3) . . ?
C12 C11 Sn1 108.2(3) . . ?
C13 C11 Sn1 106.5(3) . . ?
C11 Sn1 C7 127.63(16) . . ?
C11 Sn1 Cl1 97.99(10) . . ?
C7 Sn1 Cl1 99.37(11) . . ?
C11 Sn1 S1 116.54(12) . . ?
C7 Sn1 S1 112.21(11) . . ?
Cl1 Sn1 S1 90.77(4) . . ?
C1 S1 Sn1 91.64(10) . . ?

_refine_diff_density_max         0.463
_refine_diff_density_min         -0.599
_refine_diff_density_rms         0.069



_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
