# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2025

####################################################################### 
# 
# 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_20231229b-lbb_auto_pl
_audit_block_doi                 10.5517/ccdc.csd.cc2lpzr1
_database_code_depnum_ccdc_archive 'CCDC 2404414'
loop_
_audit_author_name
_audit_author_address
'Binbin Luo'
;Shantou university
China
;
_audit_update_record             
;
2024-11-21 deposited with the CCDC.	2025-03-07 downloaded from the CCDC.
;
_audit_creation_date             2024-04-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6405)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C4 H6 N3 O), Cl6 Sn'
_chemical_formula_sum            'C8 H12 Cl6 N6 O2 Sn'
_chemical_formula_weight         555.63
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N Sn Cl'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn 0.0259 5.4591 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.9087(2)
_cell_length_b                   7.0884(2)
_cell_length_c                   9.2696(4)
_cell_angle_alpha                101.806(3)
_cell_angle_beta                 98.339(3)
_cell_angle_gamma                90.488(2)
_cell_volume                     439.30(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    4358
_cell_measurement_temperature    298.30(10)
_cell_measurement_theta_max      72.4730
_cell_measurement_theta_min      4.8370
_shelx_estimated_absorpt_T_max   0.689
_shelx_estimated_absorpt_T_min   0.108
_exptl_absorpt_coefficient_mu    20.126
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.27762
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.92a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.100
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             270
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4650
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.092
_diffrn_reflns_theta_min         4.930
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      298.30(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -28.00   9.00   0.50    2.00    --    0.00  77.00 -30.00   74
  2  ω    -10.00  17.00   0.50    2.00    --    0.00  57.00-120.00   54
  3  ω     51.00  88.00   0.50    2.00    --    0.00  77.00 -30.00   74
  4  ω    -24.00  27.00   0.50    2.00    --    0.00 -38.00-150.00  102
  5  ω    -86.00 -60.00   0.50    2.00    --    0.00 -38.00-150.00   52
  6  ω    -27.00  88.00   0.50    2.00    --    0.00  38.00-150.00  230
  7  ω    112.00 181.00   0.50    2.00    --   92.40  45.00 -90.00  138
  8  ω     74.00 135.00   0.50    2.00    --   92.40  61.00-180.00  122
  9  ω     67.00 158.00   0.50    2.00    --   92.40  45.00-150.00  182
 10  ω      3.00 106.00   0.50    2.00    --   92.40 -82.00  90.00  206
 11  ω     29.00 119.00   0.50    2.00    --   92.40 -82.00 -30.00  180
 12  ω    101.00 179.00   0.50    2.00    --   92.40  30.00-180.00  156
 13  ω     57.00 106.00   0.50    2.00    --   92.40 -61.00 -30.00   98
 14  ω     84.00 152.00   0.50    2.00    --   92.40  45.00 -60.00  136
 15  ω     18.00 122.00   0.50    2.00    --   92.40 -82.00-120.00  208
 16  ω      4.00  52.00   0.50    2.00    --   92.40 -61.00 -30.00   96
 17  ω     36.00  62.00   0.50    2.00    --   92.40 -82.00   0.00   52
 18  ω    101.00 127.00   0.50    2.00    --   92.40 -82.00   0.00   52
 19  ω     70.00 104.00   0.50    2.00    --   92.40 -82.00-180.00   68
 20  ω    154.00 180.00   0.50    2.00    --   92.40  61.00-180.00   52
 21  ω      7.00 118.00   0.50    2.00    --   92.40 -61.00  90.00  222
 22  ω     16.00  82.00   0.50    2.00    --   92.40 -61.00-120.00  132
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1748799000
_diffrn_orient_matrix_UB_12      0.0396387000
_diffrn_orient_matrix_UB_13      0.0572429000
_diffrn_orient_matrix_UB_21      0.0961385000
_diffrn_orient_matrix_UB_22      -0.1178683000
_diffrn_orient_matrix_UB_23      0.0632505000
_diffrn_orient_matrix_UB_31      0.1050960000
_diffrn_orient_matrix_UB_32      0.1826080000
_diffrn_orient_matrix_UB_33      0.0097632000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1697
_reflns_number_total             1697
_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 1.171.42.92a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.070
_refine_diff_density_min         -0.688
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       0.0054(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     107
_refine_ls_number_reflns         1697
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0220
_refine_ls_R_factor_gt           0.0220
_refine_ls_restrained_S_all      1.087
_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)+(0.0329P)²+0.1777P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0584
_refine_ls_wR_factor_ref         0.0584
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All N(H,H) groups
2.a Riding coordinates:
 N2(H2), N3(H3), N1(H1A,H1B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2A), C3(H3A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
O008 O 0.6399(3) -0.6342(3) 0.1097(2) 0.0407(5) Uani 1 1 d . . . . .
N2 N 0.3461(3) -0.5844(3) 0.1919(2) 0.0269(4) Uani 1 1 d . . . . .
H2 H 0.402314 -0.513529 0.274323 0.032 Uiso 1 1 d R U . . .
N3 N 0.3669(3) -0.7867(3) -0.0347(2) 0.0320(5) Uani 1 1 d . . . . .
H3 H 0.431892 -0.847025 -0.101140 0.038 Uiso 1 1 d R U . . .
N1 N 0.0499(3) -0.5182(3) 0.2739(2) 0.0333(5) Uani 1 1 d . . . . .
H1A H 0.110689 -0.444309 0.353017 0.040 Uiso 1 1 d R U . . .
H1B H -0.075471 -0.532749 0.261517 0.040 Uiso 1 1 d R U . . .
C4 C 0.1490(3) -0.6080(3) 0.1721(3) 0.0252(5) Uani 1 1 d . . . . .
C1 C 0.4640(3) -0.6670(4) 0.0901(3) 0.0276(5) Uani 1 1 d . . . . .
C2 C 0.1695(4) -0.8136(4) -0.0612(3) 0.0333(5) Uani 1 1 d . . . . .
H2A H 0.110779 -0.892356 -0.150027 0.040 Uiso 1 1 calc R U . . .
C3 C 0.0571(4) -0.7288(4) 0.0382(3) 0.0306(5) Uani 1 1 d . . . . .
H3A H -0.078199 -0.748896 0.019545 0.037 Uiso 1 1 calc R U . . .
Sn1 Sn 0.500000 -1.000000 -0.500000 0.02092(11) Uani 1 2 d S . P . .
Cl1 Cl 0.68960(8) -0.93527(9) -0.25052(6) 0.03243(16) Uani 1 1 d . . . . .
Cl2 Cl 0.75354(10) -0.83513(10) -0.58589(8) 0.04047(17) Uani 1 1 d . . . . .
Cl3 Cl 0.66272(9) -1.30170(9) -0.56058(7) 0.03592(17) Uani 1 1 d . . . . .


_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
O008 C1 1.215(3) . ?
N2 H2 0.8608 . ?
N2 C4 1.352(3) . ?
N2 C1 1.379(3) . ?
N3 H3 0.8599 . ?
N3 C1 1.368(3) . ?
N3 C2 1.354(3) . ?
N1 H1A 0.8592 . ?
N1 H1B 0.8599 . ?
N1 C4 1.309(3) . ?
C4 C3 1.415(3) . ?
C2 H2A 0.9300 . ?
C2 C3 1.343(4) . ?
C3 H3A 0.9300 . ?
Sn1 Cl1 2.4395(5) . ?
Sn1 Cl1 2.4395(5) 2_634 ?
Sn1 Cl2 2.4121(6) 2_634 ?
Sn1 Cl2 2.4121(6) . ?
Sn1 Cl3 2.4260(6) 2_634 ?
Sn1 Cl3 2.4260(6) . ?

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
C4 N2 H2 117.7 . . ?
C4 N2 C1 124.8(2) . . ?
C1 N2 H2 117.6 . . ?
C1 N3 H3 119.6 . . ?
C2 N3 H3 117.3 . . ?
C2 N3 C1 123.0(2) . . ?
H1A N1 H1B 120.1 . . ?
C4 N1 H1A 119.7 . . ?
C4 N1 H1B 120.1 . . ?
N2 C4 C3 117.7(2) . . ?
N1 C4 N2 119.9(2) . . ?
N1 C4 C3 122.4(2) . . ?
O008 C1 N2 122.4(2) . . ?
O008 C1 N3 123.0(2) . . ?
N3 C1 N2 114.6(2) . . ?
N3 C2 H2A 119.4 . . ?
C3 C2 N3 121.3(2) . . ?
C3 C2 H2A 119.4 . . ?
C4 C3 H3A 120.7 . . ?
C2 C3 C4 118.6(2) . . ?
C2 C3 H3A 120.7 . . ?
Cl1 Sn1 Cl1 180.0 . 2_634 ?
Cl2 Sn1 Cl1 90.54(2) . 2_634 ?
Cl2 Sn1 Cl1 90.54(2) 2_634 . ?
Cl2 Sn1 Cl1 89.46(2) . . ?
Cl2 Sn1 Cl1 89.46(2) 2_634 2_634 ?
Cl2 Sn1 Cl2 180.0 . 2_634 ?
Cl2 Sn1 Cl3 90.04(2) 2_634 2_634 ?
Cl2 Sn1 Cl3 90.04(2) . . ?
Cl2 Sn1 Cl3 89.96(2) . 2_634 ?
Cl2 Sn1 Cl3 89.96(2) 2_634 . ?
Cl3 Sn1 Cl1 90.06(2) 2_634 . ?
Cl3 Sn1 Cl1 90.06(2) . 2_634 ?
Cl3 Sn1 Cl1 89.94(2) . . ?
Cl3 Sn1 Cl1 89.94(2) 2_634 2_634 ?
Cl3 Sn1 Cl3 180.0 2_634 . ?

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
N2 C4 C3 C2 0.3(4) . . . . ?
N3 C2 C3 C4 0.6(4) . . . . ?
N1 C4 C3 C2 179.2(3) . . . . ?
C4 N2 C1 O008 176.4(2) . . . . ?
C4 N2 C1 N3 -3.0(4) . . . . ?
C1 N2 C4 N1 -177.9(2) . . . . ?
C1 N2 C4 C3 1.1(4) . . . . ?
C1 N3 C2 C3 -2.8(4) . . . . ?
C2 N3 C1 O008 -175.6(3) . . . . ?
C2 N3 C1 N2 3.8(4) . . . . ?

_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 2.878
_oxdiff_exptl_absorpt_empirical_full_min 0.664
