# Supplementary Information (SI) for RSC Advances.
# 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_20241104_Br4Cd_2_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2477720'
loop_
_audit_author_name
_audit_author_address
'Ae Ran Lim'
;Jeonju University
South Korea
;
_audit_update_record             
;
2025-08-01 deposited with the CCDC.	2025-09-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'(N0)1/2, (C0 N0), (Br4 Cd), (C9 H20 N2), (C8 H20 N)'
_chemical_formula_sum            'C13 H30 Br4 Cd N4'
_chemical_formula_weight         674.45

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'
Br Br -0.2901 2.4595 '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      tetragonal
_space_group_IT_number           113
_space_group_name_H-M_alt        'P -4 21 m'
_space_group_name_Hall           'P -4 2ab'

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

_cell_length_a                   13.4605(3)
_cell_length_b                   13.4605(3)
_cell_length_c                   14.4058(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2610.12(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.716
_exptl_crystal_F_000             1296
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.503
_exptl_crystal_size_mid          0.330
_exptl_crystal_size_min          0.205
_exptl_absorpt_coefficient_mu    6.962
_shelx_estimated_absorpt_T_min   0.128
_shelx_estimated_absorpt_T_max   0.329
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            66529
_diffrn_reflns_av_unetI/netI     0.0522
_diffrn_reflns_av_R_equivalents  0.0711
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.071
_diffrn_reflns_theta_max         32.039
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             4779
_reflns_number_gt                2512
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.809
_reflns_Friedel_fraction_max     0.996
_reflns_Friedel_fraction_full    0.993

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_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)+(0.1000P)²] 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_abs_structure_details 
;
 Flack x determined using 856 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.053(6)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4779
_refine_ls_number_parameters     122
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1399
_refine_ls_R_factor_gt           0.0637
_refine_ls_wR_factor_ref         0.2039
_refine_ls_wR_factor_gt          0.1709
_refine_ls_goodness_of_fit_ref   1.165
_refine_ls_restrained_S_all      1.165
_refine_ls_shift/su_max          6.542
_refine_ls_shift/su_mean         0.163

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 0.74742(5) 0.75258(5) 0.27265(7) 0.0527(3) Uani 1 2 d S T P . .
Br1 Br 0.79625(13) 0.92982(9) 0.22037(10) 0.0900(5) Uani 1 1 d . . . . .
Br2 Br 0.87021(11) 0.62979(11) 0.19644(13) 0.0816(6) Uani 1 2 d S T P . .
Br3 Br 0.75548(11) 0.74452(11) 0.45185(10) 0.0753(5) Uani 1 2 d S T P . .
N006 N 0.500000 1.000000 0.4911(16) 0.073(6) Uani 1 4 d S T P . .
N00B N 0.5934(14) 0.9066(14) 0.625(2) 0.130(9) Uani 1 2 d S T P . .
N00E N 0.407(3) 0.907(3) 0.360(3) 0.24(3) Uani 1 2 d S T P . .
N1 N 0.7088(6) 0.7912(6) 0.9212(7) 0.050(3) Uani 1 2 d S T P . .
N2 N 0.500000 0.500000 0.500000 0.044(4) Uani 1 4 d S T P . .
C1 C 0.8329(17) 0.6671(17) 0.863(3) 0.151(14) Uani 1 2 d S T P . .
H9 H 0.864897 0.606721 0.881878 0.226 Uiso 0.5 1 calc R U P . .
H10 H 0.881268 0.711523 0.836944 0.226 Uiso 0.5 1 calc R U P . .
H1 H 0.783184 0.652408 0.817144 0.226 Uiso 0.5 1 calc R U P . .
C2 C 0.7822(11) 0.7178(11) 0.9499(17) 0.089(6) Uani 1 2 d S T P . .
H11 H 0.750244 0.667293 0.987556 0.106 Uiso 0.5 1 calc R U P . .
H8 H 0.832707 0.749756 0.987556 0.106 Uiso 0.5 1 calc R U P . .
C3 C 0.6713(13) 0.8287(13) 1.0118(14) 0.096(7) Uani 1 2 d S T P . .
H15 H 0.644880 0.772967 1.046579 0.115 Uiso 0.5 1 calc R U P . .
H12 H 0.727033 0.855120 1.046579 0.115 Uiso 0.5 1 calc R U P . .
C4 C 0.5938(15) 0.9062(15) 1.006(3) 0.157(14) Uani 1 2 d S T P . .
H2 H 0.536075 0.884748 1.039914 0.235 Uiso 0.5 1 calc R U P . .
H13 H 0.576560 0.917418 0.942552 0.235 Uiso 1 2 calc R U P . .
H14 H 0.618539 0.966659 1.033033 0.235 Uiso 0.5 1 calc R U P . .
C5 C 0.5728(13) 0.6612(14) 0.9153(14) 0.108(6) Uani 1 1 d . . . . .
H5 H 0.610381 0.640335 0.968492 0.161 Uiso 1 1 calc R U . . .
H4 H 0.564738 0.606168 0.873601 0.161 Uiso 1 1 calc R U . . .
H3 H 0.508659 0.684283 0.934995 0.161 Uiso 1 1 calc R U . . .
C6 C 0.6279(11) 0.7455(13) 0.8657(8) 0.085(4) Uani 1 1 d . . . . .
H7 H 0.655860 0.719758 0.808463 0.102 Uiso 1 1 calc R U . . .
H6 H 0.580368 0.796702 0.849298 0.102 Uiso 1 1 calc R U . . .
C7 C 0.861(14) 0.639(14) 0.720(6) 1.4(3) Uani 1 2 d S T P . .
C8 C 0.5409(11) 0.4172(12) 0.4414(10) 0.080(4) Uani 1 1 d . . . . .
H20 H 0.486555 0.386071 0.408065 0.096 Uiso 1 1 calc R U . . .
H16 H 0.570043 0.367500 0.481805 0.096 Uiso 1 1 calc R U . . .
C9 C 0.6198(11) 0.4515(14) 0.3709(10) 0.089(5) Uani 1 1 d . . . . .
H18 H 0.611155 0.521007 0.358210 0.134 Uiso 1 1 calc R U . . .
H19 H 0.612632 0.414416 0.314381 0.134 Uiso 1 1 calc R U . . .
H17 H 0.684913 0.440536 0.396145 0.134 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
Cd1 Br2 2.582(2) . ?
Cd1 Br3 2.5861(17) . ?
Cd1 Br1 2.5867(13) . ?
Cd1 Br1 2.5867(13) 7_665 ?
N00E C7 1.5(2) 3_656 ?
N1 C2 1.46(3) . ?
N1 C6 1.485(14) . ?
N1 C6 1.484(14) 7_665 ?
N1 C3 1.49(2) . ?
N2 C8 1.502(14) 3_656 ?
N2 C8 1.502(14) 2_566 ?
N2 C8 1.502(14) 6_665 ?
N2 C8 1.502(14) . ?
C1 C2 1.58(4) . ?
C1 C7 2.13(13) . ?
C1 H9 0.9601 . ?
C1 H10 0.9601 . ?
C1 H1 0.9601 . ?
C1 H9 0.96(17) 7_665 ?
C1 H10 0.96(6) 7_665 ?
C1 H1 1.0(2) 7_665 ?
C2 H11 0.9700 . ?
C2 H8 0.9700 . ?
C3 C4 1.47(4) . ?
C3 H15 0.9700 . ?
C3 H12 0.9700 . ?
C4 H2 0.9661 . ?
C4 H13 0.9666 . ?
C4 H14 0.9662 . ?
C4 H2 0.97(19) 7_665 ?
C4 H13 0.97(11) 7_665 ?
C4 H14 0.96(7) 7_665 ?
C5 C6 1.53(2) . ?
C5 H5 0.9600 . ?
C5 H4 0.9600 . ?
C5 H3 0.9600 . ?
C5 H5 5.00(3) 7_665 ?
C5 H4 5.71(5) 7_665 ?
C5 H3 5.52(6) 7_665 ?
C6 H7 0.9700 . ?
C6 H6 0.9700 . ?
C6 H7 2.58(2) 7_665 ?
C6 H6 2.57(2) 7_665 ?
C8 C9 1.54(2) . ?
C8 H20 0.9700 . ?
C8 H16 0.9700 . ?
C8 H20 2.72(3) 6_665 ?
C8 H16 3.31(3) 6_665 ?
C9 H18 0.9604 . ?
C9 H19 0.9604 . ?
C9 H17 0.9604 . ?
C9 H18 3.14(3) 6_665 ?
C9 H19 3.70(4) 6_665 ?
C9 H17 4.37(3) 6_665 ?

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
Br2 Cd1 Br3 111.76(7) . . ?
Br2 Cd1 Br1 107.69(5) . . ?
Br3 Cd1 Br1 108.58(5) . . ?
Br2 Cd1 Br1 107.69(5) . 7_665 ?
Br3 Cd1 Br1 108.58(5) . 7_665 ?
Br1 Cd1 Br1 112.58(8) . 7_665 ?
C2 N1 C6 111.6(10) . . ?
C2 N1 C6 111.7(11) . 7_665 ?
C6 N1 C6 108.6(12) . 7_665 ?
C2 N1 C3 102.2(15) . . ?
C6 N1 C3 111.3(9) . . ?
C6 N1 C3 111.3(9) 7_665 . ?
C8 N2 C8 111.6(12) 3_656 2_566 ?
C8 N2 C8 108.4(6) 3_656 6_665 ?
C8 N2 C8 108.4(6) 2_566 6_665 ?
C8 N2 C8 108.4(6) 3_656 . ?
C8 N2 C8 108.4(6) 2_566 . ?
C8 N2 C8 111.6(12) 6_665 . ?
C2 C1 C7 157(7) . . ?
C2 C1 H9 109.4 . . ?
C7 C1 H9 92.8 . . ?
C2 C1 H10 109.5 . . ?
C7 C1 H10 67.2 . . ?
H9 C1 H10 109.5 . . ?
C2 C1 H1 109.6 . . ?
C7 C1 H1 54.5 . . ?
H9 C1 H1 109.5 . . ?
H10 C1 H1 109.5 . . ?
C2 C1 H9 109(7) . 7_665 ?
C7 C1 H9 93(9) . 7_665 ?
H9 C1 H9 32.8 . 7_665 ?
H10 C1 H9 79.3 . 7_665 ?
H1 C1 H9 133.9 . 7_665 ?
C2 C1 H10 109.6(18) . 7_665 ?
C7 C1 H10 67(7) . 7_665 ?
H9 C1 H10 79.5 . 7_665 ?
H10 C1 H10 133.7 . 7_665 ?
H1 C1 H10 32.5 . 7_665 ?
H9 C1 H10 109.6 7_665 7_665 ?
C2 C1 H1 110(10) . 7_665 ?
C7 C1 H1 55(8) . 7_665 ?
H9 C1 H1 133.7 . 7_665 ?
H10 C1 H1 32.4 . 7_665 ?
H1 C1 H1 79.6 . 7_665 ?
H9 C1 H1 109.2 7_665 7_665 ?
H10 C1 H1 109.5 7_665 7_665 ?
N1 C2 C1 111(2) . . ?
N1 C2 H11 109.4 . . ?
C1 C2 H11 109.4 . . ?
N1 C2 H8 109.3 . . ?
C1 C2 H8 109.5 . . ?
H11 C2 H8 108.0 . . ?
C4 C3 N1 116(2) . . ?
C4 C3 H15 108.3 . . ?
N1 C3 H15 108.2 . . ?
C4 C3 H12 108.6 . . ?
N1 C3 H12 108.3 . . ?
H15 C3 H12 107.4 . . ?
C3 C4 H2 109.9 . . ?
C3 C4 H13 110.6 . . ?
H2 C4 H13 108.9 . . ?
C3 C4 H14 109.9 . . ?
H2 C4 H14 108.8 . . ?
H13 C4 H14 108.7 . . ?
C3 C4 H2 109(6) . 7_665 ?
H2 C4 H2 103.3 . 7_665 ?
H13 C4 H2 114.5 . 7_665 ?
H14 C4 H2 6.6 . 7_665 ?
C3 C4 H13 111(10) . 7_665 ?
H2 C4 H13 115.1 . 7_665 ?
H13 C4 H13 7.4 . 7_665 ?
H14 C4 H13 102.3 . 7_665 ?
H2 C4 H13 108.3 7_665 7_665 ?
C3 C4 H14 110(9) . 7_665 ?
H2 C4 H14 6.7 . 7_665 ?
H13 C4 H14 102.9 . 7_665 ?
H14 C4 H14 114.2 . 7_665 ?
H2 C4 H14 108.9 7_665 7_665 ?
H13 C4 H14 109.3 7_665 7_665 ?
C6 C5 H5 109.5 . . ?
C6 C5 H4 109.5 . . ?
H5 C5 H4 109.5 . . ?
C6 C5 H3 109.5 . . ?
H5 C5 H3 109.5 . . ?
H4 C5 H3 109.5 . . ?
C6 C5 H5 40.7(9) . 7_665 ?
H5 C5 H5 69.5 . 7_665 ?
H4 C5 H5 131.1 . 7_665 ?
H3 C5 H5 116.8 . 7_665 ?
C6 C5 H4 26.7(9) . 7_665 ?
H5 C5 H4 82.8 . 7_665 ?
H4 C5 H4 121.2 . 7_665 ?
H3 C5 H4 120.1 . 7_665 ?
H5 C5 H4 15.0 7_665 7_665 ?
C6 C5 H3 30.9(9) . 7_665 ?
H5 C5 H3 83.3 . 7_665 ?
H4 C5 H3 136.0 . 7_665 ?
H3 C5 H3 104.8 . 7_665 ?
H5 C5 H3 16.1 7_665 7_665 ?
H4 C5 H3 15.9 7_665 7_665 ?
N1 C6 C5 114.3(11) . . ?
N1 C6 H7 108.6 . . ?
C5 C6 H7 108.7 . . ?
N1 C6 H6 108.8 . . ?
C5 C6 H6 108.7 . . ?
H7 C6 H6 107.6 . . ?
N1 C6 H7 51.3(7) . 7_665 ?
C5 C6 H7 156.2(10) . 7_665 ?
H7 C6 H7 66.6 . 7_665 ?
H6 C6 H7 94.7 . 7_665 ?
N1 C6 H6 51.7(8) . 7_665 ?
C5 C6 H6 155.7(9) . 7_665 ?
H7 C6 H6 95.4 . 7_665 ?
H6 C6 H6 65.8 . 7_665 ?
H7 C6 H6 35.4 7_665 7_665 ?
N00E C7 C1 157(10) 2_566 . ?
N00E C7 H1 158(7) 2_566 7_665 ?
C1 C7 H1 27(7) . 7_665 ?
N2 C8 C9 113.6(13) . . ?
N2 C8 H20 108.9 . . ?
C9 C8 H20 108.8 . . ?
N2 C8 H16 108.8 . . ?
C9 C8 H16 108.8 . . ?
H20 C8 H16 107.7 . . ?
N2 C8 H20 47.7(7) . 6_665 ?
C9 C8 H20 71.6(9) . 6_665 ?
H20 C8 H20 103.4 . 6_665 ?
H16 C8 H20 146.5 . 6_665 ?
N2 C8 H16 24.1(5) . 6_665 ?
C9 C8 H16 99.5(11) . 6_665 ?
H20 C8 H16 97.2 . 6_665 ?
H16 C8 H16 132.9 . 6_665 ?
H20 C8 H16 28.0 6_665 6_665 ?
C8 C9 H18 109.5 . . ?
C8 C9 H19 109.5 . . ?
H18 C9 H19 109.4 . . ?
C8 C9 H17 109.5 . . ?
H18 C9 H17 109.4 . . ?
H19 C9 H17 109.4 . . ?
C8 C9 H18 52(2) . 6_665 ?
H18 C9 H18 75.8 . 6_665 ?
H19 C9 H18 85.0 . 6_665 ?
H17 C9 H18 160.9 . 6_665 ?
C8 C9 H19 73(2) . 6_665 ?
H18 C9 H19 51.8 . 6_665 ?
H19 C9 H19 89.0 . 6_665 ?
H17 C9 H19 158.4 . 6_665 ?
H18 C9 H19 24.8 6_665 6_665 ?
C8 C9 H17 52.9(18) . 6_665 ?
H18 C9 H17 65.0 . 6_665 ?
H19 C9 H17 98.6 . 6_665 ?
H17 C9 H17 151.3 . 6_665 ?
H18 C9 H17 15.1 6_665 6_665 ?
H19 C9 H17 20.3 6_665 6_665 ?

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
C6 N1 C2 C1 60.9(8) . . . . ?
C6 N1 C2 C1 -60.9(8) 7_665 . . . ?
C3 N1 C2 C1 -179.985(12) . . . . ?
C7 C1 C2 N1 -0.23(7) . . . . ?
C2 N1 C3 C4 -179.709(19) . . . . ?
C6 N1 C3 C4 -60.4(10) . . . . ?
C6 N1 C3 C4 60.9(10) 7_665 . . . ?
C2 N1 C6 C5 57.3(18) . . . . ?
C6 N1 C6 C5 -179.1(10) 7_665 . . . ?
C3 N1 C6 C5 -56(2) . . . . ?
C8 N2 C8 C9 -64.3(7) 3_656 . . . ?
C8 N2 C8 C9 174.4(13) 2_566 . . . ?
C8 N2 C8 C9 55.1(9) 6_665 . . . ?

_refine_diff_density_max         1.313
_refine_diff_density_min         -1.389
_refine_diff_density_rms         0.326



