# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

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

data_msc03
_database_code_depnum_ccdc_archive 'CCDC 2224808'
loop_
_audit_author_name
_audit_author_address
'Weiqi Huang'
;Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2022-12-06 deposited with the CCDC.	2023-02-08 downloaded from the CCDC.
;
_audit_creation_date             2022-11-11
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl4 Sn, C3 H8 N6'
_chemical_formula_sum            'C3 H8 Cl4 N6 Sn'
_chemical_formula_weight         388.64
_chemical_absolute_configuration ad
_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           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   21.8661(7)
_cell_length_b                   6.0217(2)
_cell_length_c                   17.5955(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2316.82(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4883
_cell_measurement_temperature    298.4(3)
_cell_measurement_theta_max      29.2250
_cell_measurement_theta_min      2.1800
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.100
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.21725
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.228
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.843
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            7389
_diffrn_reflns_point_group_measured_fraction_full 0.737
_diffrn_reflns_point_group_measured_fraction_max 0.613
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.260
_diffrn_reflns_theta_min         1.863
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      298.4(3)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.843
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -5.00  42.00   0.50   10.66    --  -20.08   8.00 -48.00   94
  2  ω    -82.00 -24.00   0.50   10.66    --  -20.08 128.00  21.00  116
  3  ω    -16.00  61.00   0.50   10.66    --  -20.08  19.00-180.00  154
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0079218000
_diffrn_orient_matrix_UB_12      0.0061933000
_diffrn_orient_matrix_UB_13      0.0390474000
_diffrn_orient_matrix_UB_21      0.0313368000
_diffrn_orient_matrix_UB_22      0.0091749000
_diffrn_orient_matrix_UB_23      -0.0099208000
_diffrn_orient_matrix_UB_31      -0.0028499000
_diffrn_orient_matrix_UB_32      0.1172452000
_diffrn_orient_matrix_UB_33      -0.0012810000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.410
_reflns_Friedel_fraction_full    0.468
_reflns_Friedel_fraction_max     0.368
_reflns_number_gt                3478
_reflns_number_total             3870
_reflns_odcompleteness_completeness 98.56
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         1.685
_refine_diff_density_min         -1.119
_refine_diff_density_rms         0.127
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.18(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3870
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0329
_refine_ls_restrained_S_all      1.025
_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)+(0.0599P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0824
_refine_ls_wR_factor_ref         0.0852
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.82(4)
 0.18(4)
2. Fixed Uiso
 At 1.2 times of:
  All N(H) groups, All N(H,H) groups
3.a Aromatic/amide H refined with riding coordinates:
 N6(H6), N12(H12), N7(H7), N9(H9)
3.b X=CH2 refined with riding coordinates:
 N1(H1a,H1b), N4(H4a,H4b), N3(H3a,H3b), N2(H2a,H2b), N5(H5a,H5b), N11(H11a,H11b)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.72987(2) 0.19019(8) 0.33776(3) 0.02563(13) Uani 1 1 d . . . . .
Sn2 Sn 0.51574(2) 0.68465(8) 0.66255(2) 0.02552(13) Uani 1 1 d . . . . .
Cl1 Cl 0.81904(8) 0.1912(3) 0.44715(12) 0.0346(5) Uani 1 1 d . . . . .
Cl4 Cl 0.58439(8) 0.6090(4) 0.54441(11) 0.0342(4) Uani 1 1 d . . . . .
Cl6 Cl 0.63782(12) 0.7231(4) 0.73664(14) 0.0417(5) Uani 1 1 d . . . . .
Cl8 Cl 0.66175(8) 0.1076(4) 0.45394(11) 0.0346(4) Uani 1 1 d . . . . .
Cl2 Cl 0.51795(8) 1.1011(4) 0.64851(14) 0.0398(5) Uani 1 1 d . . . . .
Cl5 Cl 0.72761(8) 0.6037(4) 0.35846(13) 0.0365(5) Uani 1 1 d . . . . .
Cl3 Cl 0.42622(8) 0.7011(4) 0.55175(13) 0.0343(4) Uani 1 1 d . . . . .
Cl7 Cl 0.60950(10) 0.2405(4) 0.26169(15) 0.0372(5) Uani 1 1 d . . . . .
N1 N 0.4785(3) 0.2758(14) 0.4596(6) 0.036(2) Uani 1 1 d . . . . .
H1A H 0.445271 0.349419 0.466577 0.043 Uiso 1 1 calc R U . . .
H1B H 0.512266 0.322642 0.478877 0.043 Uiso 1 1 calc R U . . .
C1 C 0.2181(4) 1.2288(15) 0.6319(5) 0.0236(16) Uani 1 1 d . . . . .
N4 N 0.3720(3) -0.2549(12) 0.3274(5) 0.0354(19) Uani 1 1 d . . . . .
H4A H 0.369823 -0.379879 0.303871 0.042 Uiso 1 1 calc R U . . .
H4B H 0.339554 -0.177280 0.334600 0.042 Uiso 1 1 calc R U . . .
N6 N 0.5286(2) -0.0251(12) 0.4090(4) 0.0273(14) Uani 1 1 d . . . . .
H6 H 0.562718 0.020324 0.427616 0.033 Uiso 1 1 calc R U . . .
N8 N 0.4753(3) -0.3008(11) 0.3414(4) 0.0277(13) Uani 1 1 d . . . . .
N10 N 0.2694(2) 1.3128(10) 0.6577(4) 0.0277(14) Uani 1 1 d . . . . .
N12 N 0.4261(2) 0.0186(10) 0.3896(3) 0.0258(12) Uani 1 1 d . . . . .
H12 H 0.393248 0.096130 0.393332 0.031 Uiso 1 1 calc R U . . .
C4 C 0.4245(3) -0.1835(12) 0.3520(4) 0.0259(17) Uani 1 1 d . . . . .
N3 N 0.5794(3) -0.3205(11) 0.3572(4) 0.0367(18) Uani 1 1 d . . . . .
H3A H 0.580383 -0.442848 0.332012 0.044 Uiso 1 1 calc R U . . .
H3B H 0.612665 -0.265058 0.375083 0.044 Uiso 1 1 calc R U . . .
N7 N 0.3195(2) 0.9939(10) 0.6106(3) 0.0259(13) Uani 1 1 d . . . . .
H7 H 0.352470 0.916433 0.607904 0.031 Uiso 1 1 calc R U . . .
N2 N 0.1658(3) 1.3300(11) 0.6424(4) 0.0362(18) Uani 1 1 d . . . . .
H2A H 0.164662 1.454013 0.666535 0.043 Uiso 1 1 calc R U . . .
H2B H 0.132651 1.272382 0.625058 0.043 Uiso 1 1 calc R U . . .
C6 C 0.2680(3) 0.9160(12) 0.5794(4) 0.0246(15) Uani 1 1 d . . . . .
N9 N 0.2165(3) 1.0344(11) 0.5900(4) 0.0273(14) Uani 1 1 d . . . . .
H9 H 0.182565 0.989179 0.570753 0.033 Uiso 1 1 calc R U . . .
C3 C 0.4777(3) 0.0949(13) 0.4201(4) 0.0247(15) Uani 1 1 d . . . . .
C2 C 0.3205(3) 1.1981(13) 0.6473(4) 0.0263(17) Uani 1 1 d . . . . .
N5 N 0.3726(3) 1.2727(13) 0.6724(5) 0.038(2) Uani 1 1 d . . . . .
H5A H 0.374068 1.397589 0.696097 0.045 Uiso 1 1 calc R U . . .
H5B H 0.405464 1.197200 0.665416 0.045 Uiso 1 1 calc R U . . .
C5 C 0.5269(4) -0.2182(16) 0.3685(6) 0.0267(17) Uani 1 1 d . . . . .
N11 N 0.2672(3) 0.7333(16) 0.5401(6) 0.039(2) Uani 1 1 d . . . . .
H11A H 0.300444 0.659204 0.533564 0.047 Uiso 1 1 calc R U . . .
H11B H 0.233552 0.686555 0.520569 0.047 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 Cl1 2.740(2) . ?
Sn1 Cl8 2.5779(19) . ?
Sn1 Cl5 2.517(2) . ?
Sn1 Cl7 2.968(2) . ?
Sn2 Cl4 2.6042(19) . ?
Sn2 Cl6 2.980(3) . ?
Sn2 Cl2 2.521(2) . ?
Sn2 Cl3 2.764(2) . ?
N1 H1A 0.8600 . ?
N1 H1B 0.8600 . ?
N1 C3 1.292(11) . ?
C1 N10 1.312(10) . ?
C1 N2 1.308(10) . ?
C1 N9 1.384(11) . ?
N4 H4A 0.8600 . ?
N4 H4B 0.8600 . ?
N4 C4 1.298(10) . ?
N6 H6 0.8600 . ?
N6 C3 1.341(9) . ?
N6 C5 1.365(11) . ?
N8 C4 1.329(9) . ?
N8 C5 1.323(10) . ?
N10 C2 1.326(9) . ?
N12 H12 0.8600 . ?
N12 C4 1.386(9) . ?
N12 C3 1.331(9) . ?
N3 H3A 0.8600 . ?
N3 H3B 0.8600 . ?
N3 C5 1.317(10) . ?
N7 H7 0.8600 . ?
N7 C6 1.339(9) . ?
N7 C2 1.388(10) . ?
N2 H2A 0.8600 . ?
N2 H2B 0.8600 . ?
C6 N9 1.345(9) . ?
C6 N11 1.300(11) . ?
N9 H9 0.8600 . ?
C2 N5 1.302(10) . ?
N5 H5A 0.8600 . ?
N5 H5B 0.8600 . ?
N11 H11A 0.8600 . ?
N11 H11B 0.8600 . ?

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 Cl7 161.37(7) . . ?
Cl8 Sn1 Cl1 81.64(6) . . ?
Cl8 Sn1 Cl7 82.23(7) . . ?
Cl5 Sn1 Cl1 84.84(6) . . ?
Cl5 Sn1 Cl8 93.71(7) . . ?
Cl5 Sn1 Cl7 86.96(6) . . ?
Cl4 Sn2 Cl6 81.17(6) . . ?
Cl4 Sn2 Cl3 81.46(6) . . ?
Cl2 Sn2 Cl4 94.87(7) . . ?
Cl2 Sn2 Cl6 87.04(6) . . ?
Cl2 Sn2 Cl3 84.77(7) . . ?
Cl3 Sn2 Cl6 160.07(7) . . ?
H1A N1 H1B 120.0 . . ?
C3 N1 H1A 120.0 . . ?
C3 N1 H1B 120.0 . . ?
N10 C1 N9 122.1(7) . . ?
N2 C1 N10 121.3(8) . . ?
N2 C1 N9 116.5(7) . . ?
H4A N4 H4B 120.0 . . ?
C4 N4 H4A 120.0 . . ?
C4 N4 H4B 120.0 . . ?
C3 N6 H6 119.5 . . ?
C3 N6 C5 120.9(7) . . ?
C5 N6 H6 119.5 . . ?
C5 N8 C4 117.7(7) . . ?
C1 N10 C2 118.2(7) . . ?
C4 N12 H12 119.4 . . ?
C3 N12 H12 119.4 . . ?
C3 N12 C4 121.2(6) . . ?
N4 C4 N8 121.0(7) . . ?
N4 C4 N12 118.3(7) . . ?
N8 C4 N12 120.7(6) . . ?
H3A N3 H3B 120.0 . . ?
C5 N3 H3A 120.0 . . ?
C5 N3 H3B 120.0 . . ?
C6 N7 H7 119.5 . . ?
C6 N7 C2 120.9(6) . . ?
C2 N7 H7 119.5 . . ?
C1 N2 H2A 120.0 . . ?
C1 N2 H2B 120.0 . . ?
H2A N2 H2B 120.0 . . ?
N7 C6 N9 117.5(6) . . ?
N11 C6 N7 121.7(6) . . ?
N11 C6 N9 120.8(6) . . ?
C1 N9 H9 120.0 . . ?
C6 N9 C1 120.1(6) . . ?
C6 N9 H9 120.0 . . ?
N1 C3 N6 121.5(7) . . ?
N1 C3 N12 121.3(7) . . ?
N12 C3 N6 117.3(7) . . ?
N10 C2 N7 120.8(7) . . ?
N5 C2 N10 120.6(7) . . ?
N5 C2 N7 118.5(7) . . ?
C2 N5 H5A 120.0 . . ?
C2 N5 H5B 120.0 . . ?
H5A N5 H5B 120.0 . . ?
N8 C5 N6 122.0(7) . . ?
N3 C5 N6 117.0(8) . . ?
N3 C5 N8 120.9(8) . . ?
C6 N11 H11A 120.0 . . ?
C6 N11 H11B 120.0 . . ?
H11A N11 H11B 120.0 . . ?

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
C1 N10 C2 N7 -0.5(12) . . . . ?
C1 N10 C2 N5 -179.3(8) . . . . ?
N10 C1 N9 C6 5.1(13) . . . . ?
C4 N8 C5 N6 3.1(14) . . . . ?
C4 N8 C5 N3 -177.0(9) . . . . ?
C4 N12 C3 N1 -175.3(8) . . . . ?
C4 N12 C3 N6 3.9(10) . . . . ?
N7 C6 N9 C1 0.0(11) . . . . ?
N2 C1 N10 C2 177.8(8) . . . . ?
N2 C1 N9 C6 -177.3(8) . . . . ?
C6 N7 C2 N10 5.5(11) . . . . ?
C6 N7 C2 N5 -175.7(8) . . . . ?
N9 C1 N10 C2 -4.7(13) . . . . ?
C3 N6 C5 N8 -3.1(13) . . . . ?
C3 N6 C5 N3 177.0(8) . . . . ?
C3 N12 C4 N4 176.0(8) . . . . ?
C3 N12 C4 N8 -4.0(11) . . . . ?
C2 N7 C6 N9 -5.0(10) . . . . ?
C2 N7 C6 N11 174.8(8) . . . . ?
C5 N6 C3 N1 178.7(9) . . . . ?
C5 N6 C3 N12 -0.5(11) . . . . ?
C5 N8 C4 N4 -179.6(8) . . . . ?
C5 N8 C4 N12 0.4(12) . . . . ?
N11 C6 N9 C1 -179.9(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 6.920
_oxdiff_exptl_absorpt_empirical_full_min 0.415
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.82(4)
2 0.18(4)

