# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2356630'
loop_
_audit_author_name
_audit_author_address
'Diptikanta Swain'
;Institute of Chemical Technology IOC
India
;
_audit_update_record             
;
2024-05-20 deposited with the CCDC.	2025-02-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H30 Cd Cl2 N2'
_chemical_formula_weight         385.68

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'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   19.6125(16)
_cell_length_b                   5.5243(4)
_cell_length_c                   8.0101(7)
_cell_angle_alpha                90
_cell_angle_beta                 90.068(3)
_cell_angle_gamma                90
_cell_volume                     867.86(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7759
_cell_measurement_theta_min      3.116
_cell_measurement_theta_max      28.318

_exptl_crystal_description       Needle
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_F_000             396
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.157
_exptl_crystal_size_mid          0.136
_exptl_crystal_size_min          0.104
_exptl_absorpt_coefficient_mu    1.551
_shelx_estimated_absorpt_T_min   0.793
_shelx_estimated_absorpt_T_max   0.855
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.646
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17561
_diffrn_reflns_av_unetI/netI     0.0421
_diffrn_reflns_av_R_equivalents  0.0688
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.077
_diffrn_reflns_theta_max         28.384
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2170
_reflns_number_gt                1749
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Bruker APEX 3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component 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)+(0.0483P)²+3.2587P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2170
_refine_ls_number_parameters     81
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0417
_refine_ls_wR_factor_ref         0.1016
_refine_ls_wR_factor_gt          0.0939
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_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
Cd1 Cd 1.000000 0.000000 1.000000 0.01092(13) Uani 1 2 d S . P . .
Cl1 Cl 1.06313(5) -0.2507(5) 1.2499(3) 0.01176(19) Uani 1 1 d . . . . .
N1 N 1.08537(16) 0.2742(7) 0.9956(12) 0.0130(7) Uani 1 1 d D . . . .
H1A H 1.082176 0.354512 0.896691 0.016 Uiso 1 1 calc R U . . .
H1B H 1.076287 0.384078 1.077230 0.016 Uiso 1 1 calc R U . . .
C2 C 1.1582(2) 0.2014(8) 1.0157(12) 0.0134(12) Uani 1 1 d D . . . .
H2A H 1.171246 0.093357 0.922433 0.016 Uiso 1 1 calc R U . . .
H2B H 1.163462 0.109405 1.121023 0.016 Uiso 1 1 calc R U . . .
C3 C 1.2057(2) 0.4177(9) 1.0187(11) 0.0172(14) Uani 1 1 d D . . . .
H3A H 1.188125 0.537179 1.100088 0.021 Uiso 1 1 calc R U . . .
H3B H 1.205248 0.495136 0.907231 0.021 Uiso 1 1 calc R U . . .
C4 C 1.2790(3) 0.3560(11) 1.0643(8) 0.0209(12) Uani 1 1 d D . . . .
H4A H 1.297710 0.243836 0.979554 0.025 Uiso 1 1 calc R U . . .
H4B H 1.279537 0.271596 1.173323 0.025 Uiso 1 1 calc R U . . .
C5 C 1.3242(3) 0.5793(11) 1.0747(8) 0.0223(13) Uani 1 1 d D . . . .
H5A H 1.303031 0.696250 1.152507 0.027 Uiso 1 1 calc R U . . .
H5B H 1.325802 0.656318 0.963139 0.027 Uiso 1 1 calc R U . . .
C6 C 1.3972(3) 0.5311(11) 1.1323(9) 0.0272(14) Uani 1 1 d D . . . .
H6A H 1.396039 0.454646 1.244026 0.033 Uiso 1 1 calc R U . . .
H6B H 1.418892 0.415402 1.054309 0.033 Uiso 1 1 calc R U . . .
C7 C 1.4404(3) 0.7600(14) 1.1411(9) 0.0353(15) Uani 1 1 d D . . . .
H7A H 1.444294 0.830753 1.029300 0.053 Uiso 1 1 calc R U . . .
H7B H 1.485891 0.719615 1.183265 0.053 Uiso 1 1 calc R U . . .
H7C H 1.418693 0.876749 1.216256 0.053 Uiso 1 1 calc R U . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cd1 0.0117(2) 0.00995(19) 0.01110(19) -0.0004(3) 0.0002(8) -0.00147(17)
Cl1 0.0146(4) 0.0106(4) 0.0101(4) 0.0007(4) 0.0017(13) 0.0006(11)
N1 0.0119(15) 0.0126(16) 0.0144(17) -0.003(3) -0.003(4) 0.0013(14)
C2 0.0086(18) 0.016(2) 0.015(3) 0.000(3) 0.003(3) -0.0021(15)
C3 0.014(2) 0.016(2) 0.021(4) 0.000(3) -0.005(3) -0.0038(17)
C4 0.015(3) 0.020(3) 0.027(3) -0.001(2) -0.005(2) -0.003(2)
C5 0.012(3) 0.020(3) 0.034(3) 0.001(3) -0.007(2) -0.004(2)
C6 0.016(3) 0.028(4) 0.037(4) 0.000(3) -0.004(3) -0.004(3)
C7 0.019(3) 0.040(4) 0.047(4) 0.004(4) -0.004(3) -0.011(3)

_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 N1 2.258(3) . ?
Cd1 N1 2.258(3) 3_757 ?
Cd1 Cl1 2.729(2) 4 ?
Cd1 Cl1 2.729(2) 2_757 ?
Cd1 Cl1 2.730(2) 3_757 ?
Cd1 Cl1 2.730(2) . ?
N1 C2 1.493(5) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
C2 C3 1.515(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.521(7) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.522(8) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.526(7) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.523(9) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?

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 Cd1 N1 180.0 . 3_757 ?
N1 Cd1 Cl1 89.42(19) . 4 ?
N1 Cd1 Cl1 90.58(19) 3_757 4 ?
N1 Cd1 Cl1 90.58(19) . 2_757 ?
N1 Cd1 Cl1 89.42(19) 3_757 2_757 ?
Cl1 Cd1 Cl1 180.00(7) 4 2_757 ?
N1 Cd1 Cl1 89.07(19) . 3_757 ?
N1 Cd1 Cl1 90.93(19) 3_757 3_757 ?
Cl1 Cd1 Cl1 85.615(19) 4 3_757 ?
Cl1 Cd1 Cl1 94.385(19) 2_757 3_757 ?
N1 Cd1 Cl1 90.93(19) . . ?
N1 Cd1 Cl1 89.07(19) 3_757 . ?
Cl1 Cd1 Cl1 94.38(2) 4 . ?
Cl1 Cd1 Cl1 85.615(19) 2_757 . ?
Cl1 Cd1 Cl1 180.0 3_757 . ?
Cd1 Cl1 Cd1 126.05(3) 2_747 . ?
C2 N1 Cd1 121.8(3) . . ?
C2 N1 H1A 106.9 . . ?
Cd1 N1 H1A 106.9 . . ?
C2 N1 H1B 106.9 . . ?
Cd1 N1 H1B 106.9 . . ?
H1A N1 H1B 106.7 . . ?
N1 C2 C3 112.2(4) . . ?
N1 C2 H2A 109.2 . . ?
C3 C2 H2A 109.2 . . ?
N1 C2 H2B 109.2 . . ?
C3 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
C2 C3 C4 114.0(4) . . ?
C2 C3 H3A 108.7 . . ?
C4 C3 H3A 108.7 . . ?
C2 C3 H3B 108.7 . . ?
C4 C3 H3B 108.7 . . ?
H3A C3 H3B 107.6 . . ?
C3 C4 C5 112.5(5) . . ?
C3 C4 H4A 109.1 . . ?
C5 C4 H4A 109.1 . . ?
C3 C4 H4B 109.1 . . ?
C5 C4 H4B 109.1 . . ?
H4A C4 H4B 107.8 . . ?
C4 C5 C6 114.9(5) . . ?
C4 C5 H5A 108.5 . . ?
C6 C5 H5A 108.5 . . ?
C4 C5 H5B 108.5 . . ?
C6 C5 H5B 108.5 . . ?
H5A C5 H5B 107.5 . . ?
C7 C6 C5 113.0(5) . . ?
C7 C6 H6A 109.0 . . ?
C5 C6 H6A 109.0 . . ?
C7 C6 H6B 109.0 . . ?
C5 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
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 . . ?

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
Cd1 N1 C2 C3 -176.6(6) . . . . ?
N1 C2 C3 C4 171.5(7) . . . . ?
C2 C3 C4 C5 -177.1(7) . . . . ?
C3 C4 C5 C6 175.8(6) . . . . ?
C4 C5 C6 C7 -179.8(6) . . . . ?

_refine_diff_density_max         2.448
_refine_diff_density_min         -1.223
_refine_diff_density_rms         0.168

_shelx_res_file                  
;
TITL SIR92 run in space group P 1 21/c 1
    shelx.res
    created by SHELXL-2018/3 at 16:02:55 on 20-May-2024
CELL  0.71073  19.6125   5.5243   8.0101   90.000   90.068   90.000
ZERR     2.00   0.0016   0.0004   0.0007    0.000    0.003    0.000
LATT   1
SYMM  - X, 1/2 + Y, 1/2 - Z
SFAC  C    H    N  CL   CD
UNIT  24   60   4   4    2
MERG   2
DFIX     1.500   0.020 N1 C2
DFIX     1.500   0.020 C2 C3
DFIX     1.500   0.020 C3 C4
DFIX     1.500   0.020 C4 C5
DFIX     1.500   0.020 C5 C6
DFIX     1.500   0.020 C6 C7
FMAP   2
PLAN   10
ACTA
BOND   $H
TWIN    1.00  0.00  0.00  0.00 -1.00  0.00  0.00  0.00 -1.00   2
TEMP -173.000
SIZE 0.104 0.136 0.157
CONF
L.S.  10
WGHT    0.048300    3.258700
BASF   0.43690
FVAR       0.20692
CD1   5    1.000000    0.000000    1.000000    10.50000    0.01170    0.00995 =
         0.01110   -0.00045    0.00019   -0.00147
CL1   4    1.063134   -0.250725    1.249909    11.00000    0.01464    0.01057 =
         0.01007    0.00075    0.00174    0.00059
N1    3    1.085374    0.274212    0.995585    11.00000    0.01192    0.01257 =
         0.01441   -0.00293   -0.00337    0.00130
AFIX  23
H1A   2    1.082176    0.354512    0.896691    11.00000   -1.20000
H1B   2    1.076287    0.384078    1.077230    11.00000   -1.20000
AFIX   0
C2    1    1.158235    0.201398    1.015715    11.00000    0.00856    0.01644 =
         0.01533    0.00027    0.00293   -0.00211
AFIX  23
H2A   2    1.171246    0.093357    0.922433    11.00000   -1.20000
H2B   2    1.163462    0.109405    1.121023    11.00000   -1.20000
AFIX   0
C3    1    1.205720    0.417729    1.018696    11.00000    0.01439    0.01632 =
         0.02075   -0.00029   -0.00510   -0.00381
AFIX  23
H3A   2    1.188125    0.537179    1.100088    11.00000   -1.20000
H3B   2    1.205248    0.495136    0.907231    11.00000   -1.20000
AFIX   0
C4    1    1.278961    0.355956    1.064287    11.00000    0.01513    0.02048 =
         0.02706   -0.00070   -0.00508   -0.00326
AFIX  23
H4A   2    1.297710    0.243836    0.979554    11.00000   -1.20000
H4B   2    1.279537    0.271596    1.173323    11.00000   -1.20000
AFIX   0
C5    1    1.324240    0.579272    1.074658    11.00000    0.01249    0.02019 =
         0.03408    0.00064   -0.00694   -0.00431
AFIX  23
H5A   2    1.303031    0.696250    1.152507    11.00000   -1.20000
H5B   2    1.325802    0.656318    0.963139    11.00000   -1.20000
AFIX   0
C6    1    1.397189    0.531069    1.132272    11.00000    0.01645    0.02837 =
         0.03686   -0.00007   -0.00420   -0.00412
AFIX  23
H6A   2    1.396039    0.454646    1.244026    11.00000   -1.20000
H6B   2    1.418892    0.415402    1.054309    11.00000   -1.20000
AFIX   0
C7    1    1.440367    0.759958    1.141057    11.00000    0.01884    0.04032 =
         0.04687    0.00398   -0.00421   -0.01122
AFIX 137
H7A   2    1.444294    0.830753    1.029300    11.00000   -1.50000
H7B   2    1.485891    0.719615    1.183265    11.00000   -1.50000
H7C   2    1.418693    0.876749    1.216256    11.00000   -1.50000
AFIX   0
HKLF    4




REM  SIR92 run in space group P 1 21/c 1
REM wR2 = 0.1016, GooF = S = 1.047, Restrained GooF = 1.047 for all data
REM R1 = 0.0417 for 1749 Fo > 4sig(Fo) and 0.0584 for all 2170 data
REM 81 parameters refined using 6 restraints

END

WGHT      0.0483      3.2601

REM Highest difference peak  2.448,  deepest hole -1.223,  1-sigma level  0.168
Q1    1   0.9922 -0.0012  1.0978  11.00000  0.05    2.45
Q2    1   1.0766 -0.2658  1.1594  11.00000  0.05    1.14
Q3    1   0.9588 -0.0247  0.9880  11.00000  0.05    1.08
Q4    1   0.9805  0.1285  0.9669  11.00000  0.05    0.92
Q5    1   1.0648  0.2520  0.7577  11.00000  0.05    0.86
Q6    1   1.0573 -0.2786  1.3485  11.00000  0.05    0.80
Q7    1   0.9782 -0.1123  1.2036  11.00000  0.05    0.57
Q8    1   0.9709 -0.1507  0.8193  11.00000  0.05    0.55
Q9    1   1.0740 -0.3592  1.4442  11.00000  0.05    0.52
Q10   1   1.2020  0.5055  1.0447  11.00000  0.05    0.49
;
_shelx_res_checksum              14783
