# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2430709'
loop_
_audit_author_name
_audit_author_address
'Peng Zhang'
;Huaqiao University
China
;
_audit_update_record             
;
2025-03-12 deposited with the CCDC.	2025-09-01 downloaded from the CCDC.
;
_audit_creation_date             2025-03-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cd3 Cl10, 4(C6 H8 N)'
_chemical_formula_sum            'C24 H32 Cd3 Cl10 N4'
_chemical_formula_weight         1068.23
_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'
Cd Cd -0.8075 1.2024 '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'

_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           61
_space_group_name_H-M_alt        'P b c a'
_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'
'-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                   19.1882(6)
_cell_length_b                   7.3062(3)
_cell_length_c                   24.2869(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3404.8(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9414
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.151
_cell_measurement_theta_min      2.705
_shelx_estimated_absorpt_T_max   0.878
_shelx_estimated_absorpt_T_min   0.618
_exptl_absorpt_coefficient_mu    2.666
_exptl_absorpt_correction_T_max  0.0943
_exptl_absorpt_correction_T_min  0.0379
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1355 before and 0.0926 after correction.
The Ratio of minimum to maximum transmission is 0.4019.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.084
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2072
_exptl_crystal_mounting_method   
;
 Crystals were removed from the crystallisation vial and immediately
 coated with polybutenes oil (CAS: 9003-29-6) on a glass slide.
 A suitable single crystal coated with polybutenes oil as less as possible
 was sealed in capillary tube filled with argon. The capillary tube with
 single crystal was mounted on copper pin with solid paraffin.
;
_exptl_crystal_recrystallization_method 
'The crystals were growth by means of evaporation of a mixture of n-hexane and toluene at RT.'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0782
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            69695
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.192
_diffrn_reflns_theta_min         2.706
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Bruker PHOTON-II area detector'
_diffrn_detector_area_resol_mean 7.4
_diffrn_detector_type            'CMOS-PHOTONII area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker PHOTON-II area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3570
_reflns_number_total             3782
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2016)'
_computing_data_collection       'Bruker D8 Venture diffractometer'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.866
_refine_diff_density_min         -1.088
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       0.00176(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         3782
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0257
_refine_ls_R_factor_gt           0.0234
_refine_ls_restrained_S_all      1.093
_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)+(0.0284P)²+4.4742P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0578
_refine_ls_wR_factor_ref         0.0595
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12)
;
_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
Cd1 Cd 0.33589(2) 0.53071(2) 0.44118(2) 0.01157(7) Uani 1 1 d . . . . .
Cd2 Cd 0.500000 0.500000 0.500000 0.01205(8) Uani 1 2 d S . P . .
Cl1 Cl 0.31618(3) 0.55912(8) 0.33927(2) 0.01615(13) Uani 1 1 d . . . . .
Cl2 Cl 0.22426(3) 0.34995(8) 0.46153(2) 0.01457(12) Uani 1 1 d . . . . .
Cl3 Cl 0.37900(3) 0.53654(8) 0.54351(2) 0.01369(12) Uani 1 1 d . . . . .
Cl4 Cl 0.43117(3) 0.26404(8) 0.43207(2) 0.01461(12) Uani 1 1 d . . . . .
Cl5 Cl 0.46023(3) 0.75619(8) 0.43316(2) 0.01329(12) Uani 1 1 d . . . . .
N1 N 0.35166(12) 0.9922(3) 0.34450(9) 0.0148(4) Uani 1 1 d . . . . .
N2 N 0.09648(13) 0.4920(4) 0.54033(10) 0.0185(5) Uani 1 1 d . . . . .
C1 C 0.38944(12) 0.9949(3) 0.29147(10) 0.0128(5) Uani 1 1 d . . . . .
C2 C 0.36132(12) 1.0893(3) 0.24760(10) 0.0150(5) Uani 1 1 d . . . . .
H2 H 0.319273 1.156562 0.251704 0.018 Uiso 1 1 calc R U . . .
C3 C 0.39586(12) 1.0839(3) 0.19703(10) 0.0158(5) Uani 1 1 d . . . . .
H3 H 0.376532 1.145072 0.166077 0.019 Uiso 1 1 calc R U . . .
C4 C 0.45825(14) 0.9898(3) 0.19177(11) 0.0156(5) Uani 1 1 d . . . . .
H4 H 0.481616 0.986394 0.157299 0.019 Uiso 1 1 calc R U . . .
C5 C 0.48663(13) 0.8999(4) 0.23728(10) 0.0166(5) Uani 1 1 d . . . . .
H5 H 0.529915 0.837788 0.233931 0.020 Uiso 1 1 calc R U . . .
C6 C 0.45188(12) 0.9009(3) 0.28741(10) 0.0148(5) Uani 1 1 d . . . . .
H6 H 0.470591 0.838346 0.318348 0.018 Uiso 1 1 calc R U . . .
C7 C 0.13468(13) 0.5064(3) 0.59268(10) 0.0132(5) Uani 1 1 d . . . . .
C8 C 0.19979(12) 0.5868(3) 0.59274(10) 0.0154(5) Uani 1 1 d . . . . .
H8 H 0.219651 0.633929 0.559832 0.019 Uiso 1 1 calc R U . . .
C9 C 0.23542(12) 0.5965(4) 0.64265(11) 0.0178(5) Uani 1 1 d . . . . .
H9 H 0.280504 0.650026 0.644080 0.021 Uiso 1 1 calc R U . . .
C10 C 0.20511(14) 0.5282(3) 0.69023(11) 0.0185(5) Uani 1 1 d . . . . .
H10 H 0.229461 0.536968 0.724187 0.022 Uiso 1 1 calc R U . . .
C11 C 0.13977(13) 0.4472(3) 0.68894(10) 0.0174(5) Uani 1 1 d . . . . .
H11 H 0.119569 0.400443 0.721761 0.021 Uiso 1 1 calc R U . . .
C12 C 0.10398(12) 0.4350(3) 0.63924(10) 0.0152(5) Uani 1 1 d . . . . .
H12 H 0.059412 0.378658 0.637451 0.018 Uiso 1 1 calc R U . . .
H1A H 0.3459(16) 0.882(5) 0.3549(13) 0.021(8) Uiso 1 1 d . . . . .
H1B H 0.3727(17) 1.053(4) 0.3716(15) 0.022(8) Uiso 1 1 d . . . . .
H2A H 0.1150(19) 0.559(5) 0.5145(17) 0.035(10) Uiso 1 1 d . . . . .
H2B H 0.094(2) 0.389(7) 0.5287(18) 0.055(13) Uiso 1 1 d . . . . .
H2C H 0.051(2) 0.523(5) 0.5442(18) 0.045(11) Uiso 1 1 d . . . . .
H1C H 0.307(2) 1.042(5) 0.3408(16) 0.034(9) Uiso 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
Cd1 Cd2 3.46520(19) . ?
Cd1 Cl1 2.5124(6) . ?
Cd1 Cl2 2.6488(6) 8_665 ?
Cd1 Cl2 2.5645(6) . ?
Cd1 Cl3 2.6197(6) . ?
Cd1 Cl4 2.6810(6) . ?
Cd1 Cl5 2.9060(6) . ?
Cd2 Cl3 2.5649(6) 5_666 ?
Cd2 Cl3 2.5648(6) . ?
Cd2 Cl4 2.7273(6) 5_666 ?
Cd2 Cl4 2.7272(6) . ?
Cd2 Cl5 2.5925(5) . ?
Cd2 Cl5 2.5925(5) 5_666 ?
N1 C1 1.478(3) . ?
N1 H1A 0.85(4) . ?
N1 H1B 0.89(4) . ?
N1 H1C 0.93(4) . ?
N2 C7 1.471(3) . ?
N2 H2A 0.87(4) . ?
N2 H2B 0.80(5) . ?
N2 H2C 0.92(4) . ?
C1 C2 1.379(3) . ?
C1 C6 1.384(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.396(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.387(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.396(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.388(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.380(4) . ?
C7 C12 1.378(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.394(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.387(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.387(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.392(4) . ?
C12 H12 0.9500 . ?

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 Cd1 Cd2 123.250(14) . . ?
Cl1 Cd1 Cl2 92.609(19) . 8_665 ?
Cl1 Cd1 Cl2 96.124(19) . . ?
Cl1 Cd1 Cl3 168.75(2) . . ?
Cl1 Cd1 Cl4 94.671(19) . . ?
Cl1 Cd1 Cl5 90.613(18) . . ?
Cl2 Cd1 Cd2 130.259(14) . . ?
Cl2 Cd1 Cd2 112.085(13) 8_665 . ?
Cl2 Cd1 Cl2 93.073(10) . 8_665 ?
Cl2 Cd1 Cl3 95.124(18) . . ?
Cl2 Cd1 Cl4 162.253(18) 8_665 . ?
Cl2 Cd1 Cl4 102.197(19) . . ?
Cl2 Cd1 Cl5 82.590(17) 8_665 . ?
Cl2 Cd1 Cl5 172.160(18) . . ?
Cl3 Cd1 Cd2 47.387(12) . . ?
Cl3 Cd1 Cl2 86.917(18) . 8_665 ?
Cl3 Cd1 Cl4 82.802(18) . . ?
Cl3 Cd1 Cl5 78.176(17) . . ?
Cl4 Cd1 Cd2 50.743(12) . . ?
Cl4 Cd1 Cl5 81.171(17) . . ?
Cl5 Cd1 Cd2 47.016(11) . . ?
Cd1 Cd2 Cd1 180.0 5_666 . ?
Cl3 Cd2 Cd1 48.738(13) . . ?
Cl3 Cd2 Cd1 131.261(13) . 5_666 ?
Cl3 Cd2 Cd1 131.262(13) 5_666 . ?
Cl3 Cd2 Cd1 48.739(13) 5_666 5_666 ?
Cl3 Cd2 Cl3 180.0 . 5_666 ?
Cl3 Cd2 Cl4 82.916(18) 5_666 5_666 ?
Cl3 Cd2 Cl4 97.084(18) . 5_666 ?
Cl3 Cd2 Cl4 97.084(18) 5_666 . ?
Cl3 Cd2 Cl4 82.917(18) . . ?
Cl3 Cd2 Cl5 85.205(17) . . ?
Cl3 Cd2 Cl5 94.795(18) . 5_666 ?
Cl3 Cd2 Cl5 85.205(17) 5_666 5_666 ?
Cl3 Cd2 Cl5 94.794(18) 5_666 . ?
Cl4 Cd2 Cd1 130.431(12) . 5_666 ?
Cl4 Cd2 Cd1 49.569(12) 5_666 5_666 ?
Cl4 Cd2 Cd1 49.570(12) . . ?
Cl4 Cd2 Cd1 130.430(12) 5_666 . ?
Cl4 Cd2 Cl4 179.999(19) . 5_666 ?
Cl5 Cd2 Cd1 55.083(12) 5_666 5_666 ?
Cl5 Cd2 Cd1 124.917(12) . 5_666 ?
Cl5 Cd2 Cd1 55.084(12) . . ?
Cl5 Cd2 Cd1 124.917(12) 5_666 . ?
Cl5 Cd2 Cl4 86.276(17) 5_666 5_666 ?
Cl5 Cd2 Cl4 93.723(18) . 5_666 ?
Cl5 Cd2 Cl4 93.724(18) 5_666 . ?
Cl5 Cd2 Cl4 86.277(18) . . ?
Cl5 Cd2 Cl5 180.0 . 5_666 ?
Cd1 Cl2 Cd1 141.39(2) . 8_655 ?
Cd2 Cl3 Cd1 83.875(17) . . ?
Cd1 Cl4 Cd2 79.686(16) . . ?
Cd2 Cl5 Cd1 77.900(15) . . ?
C1 N1 H1A 110(2) . . ?
C1 N1 H1B 114(2) . . ?
C1 N1 H1C 111(2) . . ?
H1A N1 H1B 108(3) . . ?
H1A N1 H1C 106(3) . . ?
H1B N1 H1C 107(3) . . ?
C7 N2 H2A 112(2) . . ?
C7 N2 H2B 113(3) . . ?
C7 N2 H2C 112(3) . . ?
H2A N2 H2B 107(4) . . ?
H2A N2 H2C 109(3) . . ?
H2B N2 H2C 103(4) . . ?
C2 C1 N1 119.2(2) . . ?
C2 C1 C6 122.1(2) . . ?
C6 C1 N1 118.7(2) . . ?
C1 C2 H2 120.7 . . ?
C1 C2 C3 118.7(2) . . ?
C3 C2 H2 120.7 . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.3(2) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.8(2) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 119.9 . . ?
C6 C5 C4 120.3(2) . . ?
C6 C5 H5 119.9 . . ?
C1 C6 C5 118.7(2) . . ?
C1 C6 H6 120.6 . . ?
C5 C6 H6 120.6 . . ?
C8 C7 N2 118.8(2) . . ?
C12 C7 N2 118.0(2) . . ?
C12 C7 C8 123.2(2) . . ?
C7 C8 H8 121.1 . . ?
C7 C8 C9 117.8(2) . . ?
C9 C8 H8 121.1 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.1(2) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 119.5 . . ?
C9 C10 C11 120.9(2) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 H11 120.2 . . ?
C10 C11 C12 119.6(2) . . ?
C12 C11 H11 120.2 . . ?
C7 C12 C11 118.5(2) . . ?
C7 C12 H12 120.8 . . ?
C11 C12 H12 120.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 -177.1(2) . . . . ?
N1 C1 C6 C5 178.5(2) . . . . ?
N2 C7 C8 C9 -179.1(2) . . . . ?
N2 C7 C12 C11 179.8(2) . . . . ?
C1 C2 C3 C4 -1.9(4) . . . . ?
C2 C1 C6 C5 -0.9(4) . . . . ?
C2 C3 C4 C5 0.0(4) . . . . ?
C3 C4 C5 C6 1.5(4) . . . . ?
C4 C5 C6 C1 -1.0(4) . . . . ?
C6 C1 C2 C3 2.4(4) . . . . ?
C7 C8 C9 C10 -0.5(4) . . . . ?
C8 C7 C12 C11 1.2(4) . . . . ?
C8 C9 C10 C11 0.9(4) . . . . ?
C9 C10 C11 C12 -0.2(4) . . . . ?
C10 C11 C12 C7 -0.8(4) . . . . ?
C12 C7 C8 C9 -0.5(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
