# Supplementary Information (SI) for Dalton Transactions.
# 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_PureBr
_database_code_depnum_ccdc_archive 'CCDC 2444367'
loop_
_audit_author_name
_audit_author_address
'Kang Min Ok'
;Sogang University
South Korea
;
_audit_update_record             
;
2025-04-16 deposited with the CCDC.	2025-05-15 downloaded from the CCDC.
;

_audit_creation_date             2025-04-02T13:18:31-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'Cd Br C H N O'
_chemical_formula_sum            'C7 H12 Br4 Cd N2 O0'
_chemical_formula_weight         556.23

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   7.2195(2)
_cell_length_b                   21.8680(6)
_cell_length_c                   9.3469(2)
_cell_angle_alpha                90
_cell_angle_beta                 103.1430(10)
_cell_angle_gamma                90
_cell_volume                     1437.00(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    9636
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      28.08
_cell_measurement_wavelength     0.71076

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.172
_exptl_crystal_size_mid          0.141
_exptl_crystal_size_min          0.032
_exptl_crystal_density_diffrn    2.571
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1024

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    12.612
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        SADABS-2016/2 - Bruker AXS area detector scaling and absorption correcti
;
_exptl_absorpt_correction_T_min  0.438
_exptl_absorpt_correction_T_max  0.746
_shelx_estimated_absorpt_T_min   0.22
_shelx_estimated_absorpt_T_max   0.688

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'sealed x-ray tube'
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_detector                 'PHOTON II CPAD detector'
_diffrn_orient_matrix_type       'x-axis to radiation source'
_diffrn_orient_matrix_ub_11      0.028869
_diffrn_orient_matrix_ub_12      -0.009717
_diffrn_orient_matrix_ub_13      -0.044733
_diffrn_orient_matrix_ub_21      0.071654
_diffrn_orient_matrix_ub_22      -0.103742
_diffrn_orient_matrix_ub_23      0.006511
_diffrn_orient_matrix_ub_31      -0.119434
_diffrn_orient_matrix_ub_32      -0.034837
_diffrn_orient_matrix_ub_33      -0.006907
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0738
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_number            50619
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.897
_diffrn_reflns_theta_max         26.368
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_reflns_Friedel_coverage         0
_reflns_number_total             2923
_reflns_number_gt                2375
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX5 software'
_computing_cell_refinement       'SAINT V8.40B integration software'
_computing_data_reduction        'Bruker APEX5 software'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0191P)²+7.7775P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_coef       0.0056(2)
_refine_ls_number_reflns         2923
_refine_ls_number_parameters     129
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0303
_refine_ls_wR_factor_ref         0.0775
_refine_ls_wR_factor_gt          0.0653
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.49
_refine_diff_density_min         -1.125
_refine_diff_density_rms         0.124

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'
O O 0.0106 0.006 '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'

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 0.79855(6) 0.38384(2) 0.31250(5) 0.04187(14) Uani 1 1 d . . . . .
Br1 Br 0.81024(9) 0.27851(3) 0.18930(7) 0.04723(17) Uani 1 1 d . . . . .
Br2 Br 0.86809(9) 0.46464(3) 0.12948(7) 0.04930(18) Uani 1 1 d . . . . .
Br3 Br 1.02435(10) 0.38215(4) 0.56920(7) 0.0589(2) Uani 1 1 d . . . . .
Br4 Br 0.46549(9) 0.40508(3) 0.36459(8) 0.05386(19) Uani 1 1 d . . . . .
N1 N 0.8359(7) 0.7233(3) -0.0021(6) 0.0505(13) Uani 1 1 d . . . . .
H1A H 0.917706 0.741838 -0.040573 0.061 Uiso 1 1 calc R U . . .
N2 N 0.2874(8) 0.5433(2) 0.2682(6) 0.0544(13) Uani 1 1 d . . . . .
H2A H 0.250255 0.567675 0.332552 0.082 Uiso 1 1 calc R U . . .
H2B H 0.315026 0.506457 0.307999 0.082 Uiso 1 1 calc R U . . .
H2C H 0.194282 0.53994 0.187833 0.082 Uiso 1 1 calc R U . . .
C1 C 0.8236(10) 0.6629(3) -0.0111(7) 0.0563(16) Uani 1 1 d . . . . .
H1 H 0.902382 0.641191 -0.059054 0.068 Uiso 1 1 calc R U . . .
C2 C 0.6949(10) 0.6323(3) 0.0502(7) 0.0551(16) Uani 1 1 d . . . . .
H2 H 0.686642 0.589863 0.043885 0.066 Uiso 1 1 calc R U . . .
C3 C 0.5773(8) 0.6645(3) 0.1215(6) 0.0438(13) Uani 1 1 d . . . . .
C4 C 0.7247(9) 0.7560(3) 0.0651(8) 0.0545(16) Uani 1 1 d . . . . .
H4 H 0.735891 0.798404 0.069746 0.065 Uiso 1 1 calc R U . . .
C5 C 0.5957(8) 0.7275(3) 0.1264(7) 0.0474(14) Uani 1 1 d . . . . .
H5 H 0.518142 0.750563 0.17268 0.057 Uiso 1 1 calc R U . . .
C6 C 0.4236(10) 0.6349(3) 0.1830(8) 0.0516(15) Uani 1 1 d . . . . .
H6A H 0.407811 0.658262 0.267601 0.062 Uiso 1 1 calc R U . . .
H6B H 0.304833 0.637072 0.109607 0.062 Uiso 1 1 calc R U . . .
C7 C 0.4601(9) 0.5697(3) 0.2283(7) 0.0499(15) Uani 1 1 d . . . . .
H7B H 0.567706 0.567256 0.311877 0.06 Uiso 1 1 calc R U . . .
H7A H 0.490531 0.546448 0.148213 0.06 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 Br3 2.5763(8) . ?
Cd1 Br1 2.5851(7) . ?
Cd1 Br2 2.5867(7) . ?
Cd1 Br4 2.6013(7) . ?
N1 C1 1.325(8) . ?
N1 C4 1.335(8) . ?
N1 H1A 0.86 . ?
N2 C7 1.496(8) . ?
N2 H2A 0.89 . ?
N2 H2B 0.89 . ?
N2 H2C 0.89 . ?
C1 C2 1.372(9) . ?
C1 H1 0.93 . ?
C2 C3 1.385(9) . ?
C2 H2 0.93 . ?
C3 C5 1.385(8) . ?
C3 C6 1.507(8) . ?
C4 C5 1.352(9) . ?
C4 H4 0.93 . ?
C5 H5 0.93 . ?
C6 C7 1.493(9) . ?
C6 H6A 0.97 . ?
C6 H6B 0.97 . ?
C7 H7B 0.97 . ?
C7 H7A 0.97 . ?

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
Br3 Cd1 Br1 108.92(3) . . ?
Br3 Cd1 Br2 116.67(3) . . ?
Br1 Cd1 Br2 106.45(2) . . ?
Br3 Cd1 Br4 104.14(3) . . ?
Br1 Cd1 Br4 111.57(3) . . ?
Br2 Cd1 Br4 109.17(3) . . ?
C1 N1 C4 121.7(6) . . ?
C1 N1 H1A 119.1 . . ?
C4 N1 H1A 119.1 . . ?
C7 N2 H2A 109.5 . . ?
C7 N2 H2B 109.5 . . ?
H2A N2 H2B 109.5 . . ?
C7 N2 H2C 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
N1 C1 C2 120.1(6) . . ?
N1 C1 H1 119.9 . . ?
C2 C1 H1 119.9 . . ?
C1 C2 C3 120.0(6) . . ?
C1 C2 H2 120 . . ?
C3 C2 H2 120 . . ?
C5 C3 C2 117.3(6) . . ?
C5 C3 C6 119.2(5) . . ?
C2 C3 C6 123.4(6) . . ?
N1 C4 C5 119.8(6) . . ?
N1 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C4 C5 C3 121.0(6) . . ?
C4 C5 H5 119.5 . . ?
C3 C5 H5 119.5 . . ?
C7 C6 C3 114.9(5) . . ?
C7 C6 H6A 108.6 . . ?
C3 C6 H6A 108.6 . . ?
C7 C6 H6B 108.6 . . ?
C3 C6 H6B 108.6 . . ?
H6A C6 H6B 107.5 . . ?
C6 C7 N2 109.6(5) . . ?
C6 C7 H7B 109.7 . . ?
N2 C7 H7B 109.7 . . ?
C6 C7 H7A 109.7 . . ?
N2 C7 H7A 109.7 . . ?
H7B C7 H7A 108.2 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1A Br3 0.86 3.12 3.711(5) 128.3 2_755 yes
N1 H1A Br1 0.86 2.69 3.409(5) 142.2 3_765 yes
N2 H2A Br3 0.89 2.61 3.405(5) 149.3 3_666 yes
N2 H2B Br4 0.89 2.47 3.327(5) 161.1 . yes
N2 H2C Br2 0.89 2.82 3.467(5) 130.4 1_455 yes
N2 H2C Br2 0.89 2.9 3.635(6) 141.1 3_665 yes


####################################################################### 
# 
# 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_PureCl
_database_code_depnum_ccdc_archive 'CCDC 2444370'
loop_
_audit_author_name
_audit_author_address
'Kang Min Ok'
;Sogang University
South Korea
;
_audit_update_record             
;
2025-04-16 deposited with the CCDC.	2025-05-15 downloaded from the CCDC.
;

_audit_creation_date             2025-03-17T14:00:30-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'Cd Cl C N H'
_chemical_formula_sum            'C28 H48 Cd5 Cl18 N8'
_chemical_formula_weight         1696.84

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.5301(4)
_cell_length_b                   11.6305(6)
_cell_length_c                   15.4375(8)
_cell_angle_alpha                93.423(2)
_cell_angle_beta                 91.204(2)
_cell_angle_gamma                100.372(2)
_cell_volume                     1326.84(12)
_cell_formula_units_Z            1
_cell_measurement_temperature    299(2)
_cell_measurement_reflns_used    9945
_cell_measurement_theta_min      2.75
_cell_measurement_theta_max      28.22
_cell_measurement_wavelength     0.71076

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.197
_exptl_crystal_size_mid          0.127
_exptl_crystal_size_min          0.038
_exptl_crystal_density_diffrn    2.124
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             818

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    2.91
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        SADABS-2016/2 - Bruker AXS area detector scaling and absorption correcti
;
_exptl_absorpt_correction_T_min  0.534
_exptl_absorpt_correction_T_max  0.746
_shelx_estimated_absorpt_T_min   0.598
_shelx_estimated_absorpt_T_max   0.897

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'sealed x-ray tube'
_diffrn_ambient_temperature      299(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_detector                 'PHOTON II CPAD detector'
_diffrn_orient_matrix_type       'x-axis to radiation source'
_diffrn_orient_matrix_ub_11      -0.12126
_diffrn_orient_matrix_ub_12      -0.013126
_diffrn_orient_matrix_ub_13      0.026693
_diffrn_orient_matrix_ub_21      0.057422
_diffrn_orient_matrix_ub_22      -0.013575
_diffrn_orient_matrix_ub_23      0.056581
_diffrn_orient_matrix_ub_31      0.015633
_diffrn_orient_matrix_ub_32      0.085532
_diffrn_orient_matrix_ub_33      0.017369
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0912
_diffrn_reflns_av_unetI/netI     0.05
_diffrn_reflns_number            48881
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.751
_diffrn_reflns_theta_max         28.391
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_reflns_Friedel_coverage         0
_reflns_number_total             6629
_reflns_number_gt                5494
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX5 software'
_computing_cell_refinement       'SAINT V8.40B integration software'
_computing_data_reduction        'Bruker APEX5 software'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0337P)²+2.5609P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6629
_refine_ls_number_parameters     270
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0457
_refine_ls_wR_factor_ref         0.0978
_refine_ls_wR_factor_gt          0.0928
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.099
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.821
_refine_diff_density_min         -1.353
_refine_diff_density_rms         0.142

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'

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 0.54942(5) 0.63883(3) 0.94034(2) 0.02962(10) Uani 1 1 d . . . . .
Cd2 Cd 0.55883(5) 0.68733(3) 0.71335(2) 0.02462(9) Uani 1 1 d . . . . .
Cd3 Cd 0 0.5 0.5 0.02306(11) Uani 1 2 d S . P . .
Cl1 Cl 0.26640(16) 0.50039(11) 0.98836(7) 0.0293(2) Uani 1 1 d . . . . .
Cl2 Cl 0.82526(16) 0.72493(10) 0.84018(8) 0.0299(2) Uani 1 1 d . . . . .
Cl3 Cl 0.35741(16) 0.74884(11) 0.83854(8) 0.0316(3) Uani 1 1 d . . . . .
Cl4 Cl 0.49376(17) 0.48284(10) 0.77875(8) 0.0321(3) Uani 1 1 d . . . . .
Cl5 Cl 0.28550(16) 0.59830(11) 0.60035(8) 0.0351(3) Uani 1 1 d . . . . .
Cl6 Cl 0.20698(16) 0.38731(10) 0.40045(8) 0.0337(3) Uani 1 1 d . . . . .
Cl7 Cl -0.07381(18) 0.32979(11) 0.59816(8) 0.0352(3) Uani 1 1 d . . . . .
Cl8 Cl 0.59524(19) 0.80475(11) 1.05781(8) 0.0378(3) Uani 1 1 d . . . . .
Cl9 Cl 0.63286(19) 0.88034(11) 0.64881(9) 0.0380(3) Uani 1 1 d . . . . .
N1 N 0.0755(7) -0.1449(4) 0.6534(5) 0.0593(17) Uani 1 1 d . . . . .
H1A H 0.001919 -0.209976 0.65719 0.071 Uiso 1 1 calc R U . . .
N2 N 0.5001(6) 0.3672(3) 0.5826(3) 0.0379(10) Uani 1 1 d . . . . .
H2A H 0.463028 0.40627 0.539912 0.057 Uiso 1 1 calc R U . . .
H2B H 0.613068 0.357554 0.5738 0.057 Uiso 1 1 calc R U . . .
H2C H 0.495695 0.407494 0.633113 0.057 Uiso 1 1 calc R U . . .
N3 N 0.7355(7) 1.0123(4) 0.9435(4) 0.0462(12) Uani 1 1 d . . . . .
H3A H 0.678915 0.953338 0.968947 0.055 Uiso 1 1 calc R U . . .
N4 N 1.0406(6) 1.5013(4) 0.7827(3) 0.0379(10) Uani 1 1 d . . . . .
H4A H 0.982978 1.561693 0.787902 0.057 Uiso 1 1 calc R U . . .
H4B H 1.05352 1.482661 0.726723 0.057 Uiso 1 1 calc R U . . .
H4C H 1.148904 1.520705 0.80919 0.057 Uiso 1 1 calc R U . . .
C1 C 0.1289(8) -0.0806(6) 0.7241(5) 0.0520(17) Uani 1 1 d . . . . .
H1 H 0.088428 -0.106532 0.777266 0.062 Uiso 1 1 calc R U . . .
C2 C 0.2419(9) 0.0231(5) 0.7217(4) 0.0493(15) Uani 1 1 d . . . . .
H2 H 0.276547 0.06931 0.772638 0.059 Uiso 1 1 calc R U . . .
C3 C 0.3057(8) 0.0601(5) 0.6428(4) 0.0432(14) Uani 1 1 d . . . . .
C4 C 0.2453(10) -0.0093(6) 0.5701(5) 0.0592(18) Uani 1 1 d . . . . .
H4 H 0.28248 0.014494 0.515913 0.071 Uiso 1 1 calc R U . . .
C5 C 0.1294(10) -0.1146(6) 0.5764(5) 0.064(2) Uani 1 1 d . . . . .
H5 H 0.090239 -0.163034 0.52702 0.077 Uiso 1 1 calc R U . . .
C6 C 0.4366(11) 0.1741(6) 0.6425(6) 0.079(3) Uani 1 1 d . . . . .
H6A H 0.448837 0.211583 0.700651 0.094 Uiso 1 1 calc R U . . .
H6B H 0.554139 0.158196 0.626461 0.094 Uiso 1 1 calc R U . . .
C7 C 0.3822(10) 0.2523(5) 0.5841(5) 0.0602(19) Uani 1 1 d . . . . .
H7A H 0.262127 0.264473 0.598936 0.072 Uiso 1 1 calc R U . . .
H7B H 0.373626 0.214744 0.525995 0.072 Uiso 1 1 calc R U . . .
C8 C 0.8322(9) 1.1020(5) 0.9917(4) 0.0459(14) Uani 1 1 d . . . . .
H8 H 0.835647 1.100448 1.051918 0.055 Uiso 1 1 calc R U . . .
C9 C 0.9263(7) 1.1963(5) 0.9530(3) 0.0362(12) Uani 1 1 d . . . . .
H9 H 0.991402 1.259225 0.986944 0.043 Uiso 1 1 calc R U . . .
C10 C 0.9246(7) 1.1978(4) 0.8647(3) 0.0309(11) Uani 1 1 d . . . . .
C11 C 0.8170(8) 1.1022(5) 0.8159(4) 0.0385(12) Uani 1 1 d . . . . .
H11 H 0.80974 1.101559 0.755651 0.046 Uiso 1 1 calc R U . . .
C12 C 0.7240(9) 1.0111(5) 0.8578(4) 0.0466(14) Uani 1 1 d . . . . .
H12 H 0.652616 0.948389 0.826121 0.056 Uiso 1 1 calc R U . . .
C13 C 1.0308(7) 1.2958(4) 0.8192(3) 0.0309(10) Uani 1 1 d . . . . .
H13A H 1.044656 1.270401 0.759095 0.037 Uiso 1 1 calc R U . . .
H13B H 1.150172 1.318316 0.846526 0.037 Uiso 1 1 calc R U . . .
C14 C 0.9347(7) 1.3997(4) 0.8231(3) 0.0321(11) Uani 1 1 d . . . . .
H14A H 0.81775 1.377619 0.793281 0.038 Uiso 1 1 calc R U . . .
H14B H 0.914771 1.421642 0.883235 0.038 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 Cl8 2.5392(13) . ?
Cd1 Cl1 2.5802(12) . ?
Cd1 Cl1 2.5912(12) 2_667 ?
Cd1 Cl3 2.6473(12) . ?
Cd1 Cl2 2.6980(13) . ?
Cd1 Cl4 2.9718(13) . ?
Cd2 Cl9 2.4865(13) . ?
Cd2 Cl4 2.6085(12) . ?
Cd2 Cl3 2.6260(12) . ?
Cd2 Cl5 2.6866(12) . ?
Cd2 Cl6 2.7292(12) 2_666 ?
Cd2 Cl2 2.7325(12) . ?
Cd3 Cl7 2.5538(12) . ?
Cd3 Cl7 2.5538(12) 2_566 ?
Cd3 Cl5 2.6631(11) . ?
Cd3 Cl5 2.6631(11) 2_566 ?
Cd3 Cl6 2.6655(11) . ?
Cd3 Cl6 2.6655(11) 2_566 ?
N1 C1 1.300(9) . ?
N1 C5 1.311(10) . ?
N1 H1A 0.86 . ?
N2 C7 1.467(7) . ?
N2 H2A 0.89 . ?
N2 H2B 0.89 . ?
N2 H2C 0.89 . ?
N3 C12 1.323(8) . ?
N3 C8 1.336(8) . ?
N3 H3A 0.86 . ?
N4 C14 1.480(7) . ?
N4 H4A 0.89 . ?
N4 H4B 0.89 . ?
N4 H4C 0.89 . ?
C1 C2 1.348(9) . ?
C1 H1 0.93 . ?
C2 C3 1.383(9) . ?
C2 H2 0.93 . ?
C3 C4 1.362(9) . ?
C3 C6 1.503(8) . ?
C4 C5 1.380(10) . ?
C4 H4 0.93 . ?
C5 H5 0.93 . ?
C6 C7 1.422(9) . ?
C6 H6A 0.97 . ?
C6 H6B 0.97 . ?
C7 H7A 0.97 . ?
C7 H7B 0.97 . ?
C8 C9 1.371(8) . ?
C8 H8 0.93 . ?
C9 C10 1.365(7) . ?
C9 H9 0.93 . ?
C10 C11 1.418(7) . ?
C10 C13 1.490(7) . ?
C11 C12 1.366(8) . ?
C11 H11 0.93 . ?
C12 H12 0.93 . ?
C13 C14 1.515(7) . ?
C13 H13A 0.97 . ?
C13 H13B 0.97 . ?
C14 H14A 0.97 . ?
C14 H14B 0.97 . ?

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
Cl8 Cd1 Cl1 103.17(4) . . ?
Cl8 Cd1 Cl1 99.13(4) . 2_667 ?
Cl1 Cd1 Cl1 86.11(4) . 2_667 ?
Cl8 Cd1 Cl3 92.97(4) . . ?
Cl1 Cd1 Cl3 92.75(4) . . ?
Cl1 Cd1 Cl3 167.80(4) 2_667 . ?
Cl8 Cd1 Cl2 97.86(4) . . ?
Cl1 Cd1 Cl2 158.88(4) . . ?
Cl1 Cd1 Cl2 92.50(4) 2_667 . ?
Cl3 Cd1 Cl2 84.18(4) . . ?
Cl8 Cd1 Cl4 168.45(4) . . ?
Cl1 Cd1 Cl4 83.39(4) . . ?
Cl1 Cd1 Cl4 90.73(4) 2_667 . ?
Cl3 Cd1 Cl4 77.07(4) . . ?
Cl2 Cd1 Cl4 75.55(4) . . ?
Cl9 Cd2 Cl4 177.63(5) . . ?
Cl9 Cd2 Cl3 97.88(4) . . ?
Cl4 Cd2 Cl3 84.22(4) . . ?
Cl9 Cd2 Cl5 95.57(4) . . ?
Cl4 Cd2 Cl5 85.27(4) . . ?
Cl3 Cd2 Cl5 96.40(4) . . ?
Cl9 Cd2 Cl6 86.62(4) . 2_666 ?
Cl4 Cd2 Cl6 91.18(4) . 2_666 ?
Cl3 Cd2 Cl6 172.60(4) . 2_666 ?
Cl5 Cd2 Cl6 88.98(4) . 2_666 ?
Cl9 Cd2 Cl2 97.81(4) . . ?
Cl4 Cd2 Cl2 81.28(4) . . ?
Cl3 Cd2 Cl2 83.91(4) . . ?
Cl5 Cd2 Cl2 166.45(4) . . ?
Cl6 Cd2 Cl2 89.67(4) 2_666 . ?
Cl7 Cd3 Cl7 180 . 2_566 ?
Cl7 Cd3 Cl5 91.69(4) . . ?
Cl7 Cd3 Cl5 88.31(4) 2_566 . ?
Cl7 Cd3 Cl5 88.31(4) . 2_566 ?
Cl7 Cd3 Cl5 91.69(4) 2_566 2_566 ?
Cl5 Cd3 Cl5 180 . 2_566 ?
Cl7 Cd3 Cl6 92.58(4) . . ?
Cl7 Cd3 Cl6 87.42(4) 2_566 . ?
Cl5 Cd3 Cl6 90.78(4) . . ?
Cl5 Cd3 Cl6 89.22(4) 2_566 . ?
Cl7 Cd3 Cl6 87.42(4) . 2_566 ?
Cl7 Cd3 Cl6 92.59(4) 2_566 2_566 ?
Cl5 Cd3 Cl6 89.22(4) . 2_566 ?
Cl5 Cd3 Cl6 90.78(4) 2_566 2_566 ?
Cl6 Cd3 Cl6 180.00(4) . 2_566 ?
Cd1 Cl1 Cd1 93.89(4) . 2_667 ?
Cd1 Cl2 Cd2 82.55(3) . . ?
Cd2 Cl3 Cd1 85.59(4) . . ?
Cd2 Cl4 Cd1 79.59(3) . . ?
Cd3 Cl5 Cd2 174.87(6) . . ?
Cd3 Cl6 Cd2 169.09(5) . 2_666 ?
C1 N1 C5 122.7(6) . . ?
C1 N1 H1A 118.7 . . ?
C5 N1 H1A 118.7 . . ?
C7 N2 H2A 109.5 . . ?
C7 N2 H2B 109.5 . . ?
H2A N2 H2B 109.5 . . ?
C7 N2 H2C 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
C12 N3 C8 122.1(5) . . ?
C12 N3 H3A 118.9 . . ?
C8 N3 H3A 118.9 . . ?
C14 N4 H4A 109.5 . . ?
C14 N4 H4B 109.5 . . ?
H4A N4 H4B 109.5 . . ?
C14 N4 H4C 109.5 . . ?
H4A N4 H4C 109.5 . . ?
H4B N4 H4C 109.5 . . ?
N1 C1 C2 121.1(6) . . ?
N1 C1 H1 119.4 . . ?
C2 C1 H1 119.4 . . ?
C1 C2 C3 119.3(6) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 H2 120.3 . . ?
C4 C3 C2 117.7(6) . . ?
C4 C3 C6 124.1(7) . . ?
C2 C3 C6 118.2(6) . . ?
C3 C4 C5 120.5(7) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
N1 C5 C4 118.6(6) . . ?
N1 C5 H5 120.7 . . ?
C4 C5 H5 120.7 . . ?
C7 C6 C3 112.9(6) . . ?
C7 C6 H6A 109 . . ?
C3 C6 H6A 109 . . ?
C7 C6 H6B 109 . . ?
C3 C6 H6B 109 . . ?
H6A C6 H6B 107.8 . . ?
C6 C7 N2 116.0(6) . . ?
C6 C7 H7A 108.3 . . ?
N2 C7 H7A 108.3 . . ?
C6 C7 H7B 108.3 . . ?
N2 C7 H7B 108.3 . . ?
H7A C7 H7B 107.4 . . ?
N3 C8 C9 120.3(5) . . ?
N3 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C10 C9 C8 120.0(5) . . ?
C10 C9 H9 120 . . ?
C8 C9 H9 120 . . ?
C9 C10 C11 117.9(5) . . ?
C9 C10 C13 122.2(5) . . ?
C11 C10 C13 119.9(5) . . ?
C12 C11 C10 119.7(5) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
N3 C12 C11 119.9(5) . . ?
N3 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C10 C13 C14 109.8(4) . . ?
C10 C13 H13A 109.7 . . ?
C14 C13 H13A 109.7 . . ?
C10 C13 H13B 109.7 . . ?
C14 C13 H13B 109.7 . . ?
H13A C13 H13B 108.2 . . ?
N4 C14 C13 111.6(4) . . ?
N4 C14 H14A 109.3 . . ?
C13 C14 H14A 109.3 . . ?
N4 C14 H14B 109.3 . . ?
C13 C14 H14B 109.3 . . ?
H14A C14 H14B 108 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1A Cl6 0.86 2.46 3.264(5) 154.9 2_556 yes
N2 H2A Cl5 0.89 2.92 3.377(5) 113.7 . yes
N2 H2A Cl6 0.89 2.83 3.583(5) 143 . yes
N2 H2B Cl5 0.89 2.86 3.292(5) 111.4 2_666 yes
N2 H2B Cl7 0.89 2.46 3.320(5) 162.4 1_655 yes
N2 H2C Cl4 0.89 2.37 3.244(5) 169.4 . yes
N3 H3A Cl8 0.86 2.28 3.118(5) 165.3 . yes
N4 H4A Cl2 0.89 2.52 3.389(5) 166.5 1_565 yes
N4 H4B Cl5 0.89 2.88 3.528(5) 131.3 1_665 yes
N4 H4B Cl7 0.89 2.63 3.382(5) 143.1 1_665 yes
N4 H4C Cl1 0.89 2.92 3.571(5) 131.2 1_665 yes
N4 H4C Cl3 0.89 2.83 3.445(5) 127 1_665 yes
N4 H4C Cl4 0.89 2.76 3.459(5) 136.8 1_665 yes



# END of CIF
####################################################################### 
# 
# 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_Cl50
_database_code_depnum_ccdc_archive 'CCDC 2444368'
loop_
_audit_author_name
_audit_author_address
'Kang Min Ok'
;Sogang University
South Korea
;
_audit_update_record             
;
2025-04-16 deposited with the CCDC.	2025-05-15 downloaded from the CCDC.
;

_audit_creation_date             2025-04-02T13:12:59-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'Cd Br Cl C N O H'
_chemical_formula_sum            'C7 H12 Br1.98 Cd Cl2.02 N2 O0'
_chemical_formula_weight         466.3

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.5194(2)
_cell_length_b                   9.2971(3)
_cell_length_c                   11.4021(3)
_cell_angle_alpha                87.5680(10)
_cell_angle_beta                 87.9350(10)
_cell_angle_gamma                84.4990(10)
_cell_volume                     686.94(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    9973
_cell_measurement_theta_min      2.78
_cell_measurement_theta_max      28.15
_cell_measurement_wavelength     0.71076

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.194
_exptl_crystal_size_mid          0.124
_exptl_crystal_size_min          0.118
_exptl_crystal_density_diffrn    2.254
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             439

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    7.702
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        SADABS-2016/2 - Bruker AXS area detector scaling and absorption correcti
;
_exptl_absorpt_correction_T_min  0.525
_exptl_absorpt_correction_T_max  0.746
_shelx_estimated_absorpt_T_min   0.317
_shelx_estimated_absorpt_T_max   0.463

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'sealed x-ray tube'
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_detector                 'PHOTON II CPAD detector'
_diffrn_orient_matrix_type       'x-axis to radiation source'
_diffrn_orient_matrix_ub_11      -0.065616
_diffrn_orient_matrix_ub_12      -0.09048
_diffrn_orient_matrix_ub_13      -0.013707
_diffrn_orient_matrix_ub_21      0.12852
_diffrn_orient_matrix_ub_22      -0.039996
_diffrn_orient_matrix_ub_23      -0.042367
_diffrn_orient_matrix_ub_31      0.054297
_diffrn_orient_matrix_ub_32      -0.043683
_diffrn_orient_matrix_ub_33      0.075703
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_number            29037
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.783
_diffrn_reflns_theta_max         28.417
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_reflns_Friedel_coverage         0
_reflns_number_total             3458
_reflns_number_gt                2925
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX5 software'
_computing_cell_refinement       'SAINT V8.40B integration software'
_computing_data_reduction        'Bruker APEX5 software'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0317P)²+1.6396P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_coef       0.0080(8)
_refine_ls_number_reflns         3458
_refine_ls_number_parameters     133
_refine_ls_number_restraints     1
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0313
_refine_ls_wR_factor_ref         0.0863
_refine_ls_wR_factor_gt          0.0762
_refine_ls_goodness_of_fit_ref   1.06
_refine_ls_restrained_S_all      1.06
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.227
_refine_diff_density_min         -0.944
_refine_diff_density_rms         0.109

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'
O O 0.0106 0.006 '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'
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'

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 0.49298(4) 0.68784(3) 0.20055(2) 0.03838(11) Uani 1 1 d . . . . .
Br1 Br 0.52617(9) 0.91539(6) 0.30851(6) 0.0609(2) Uani 0.7843(19) 1 d . . P A 1
Br2 Br 0.62569(11) 0.67798(11) -0.00874(6) 0.0612(3) Uani 0.389(4) 1 d . . P A
1
Br3 Br 0.10503(8) 0.65922(7) 0.19366(5) 0.0466(2) Uani 0.587(4) 1 d . . P A 1
Br4 Br 0.65162(12) 0.48021(9) 0.32512(7) 0.0434(2) Uani 0.2157(19) 1 d . . P A
1
Cl1 Cl 0.52617(9) 0.91539(6) 0.30851(6) 0.0609(2) Uani 0.2157(19) 1 d . . P A 2
Cl2 Cl 0.62569(11) 0.67798(11) -0.00874(6) 0.0612(3) Uani 0.611(4) 1 d . . P A
2
Cl3 Cl 0.10503(8) 0.65922(7) 0.19366(5) 0.0466(2) Uani 0.413(4) 1 d . . P A 2
Cl4 Cl 0.65162(12) 0.48021(9) 0.32512(7) 0.0434(2) Uani 0.7843(19) 1 d . . P A
2
N1 N 1.0767(6) 0.2974(4) 0.5270(3) 0.0467(8) Uani 1 1 d . . . . .
H1A H 1.086831 0.336582 0.593243 0.056 Uiso 1 1 calc R U . . .
N2 N 0.8799(6) 0.3303(4) 0.0992(3) 0.0470(8) Uani 1 1 d . . . . .
H2A H 1.003872 0.337271 0.06537 0.071 Uiso 1 1 calc R U . . .
H2B H 0.868329 0.380571 0.164239 0.071 Uiso 1 1 calc R U . . .
H2C H 0.7832 0.365568 0.04981 0.071 Uiso 1 1 calc R U . . .
C1 C 1.2128(7) 0.3224(5) 0.4410(4) 0.0481(10) Uani 1 1 d . . . . .
H1 H 1.316379 0.381982 0.452591 0.058 Uiso 1 1 calc R U . . .
C2 C 1.2002(6) 0.2602(5) 0.3353(4) 0.0437(9) Uani 1 1 d . . . . .
H2 H 1.295582 0.277729 0.274992 0.052 Uiso 1 1 calc R U . . .
C3 C 1.0470(6) 0.1718(4) 0.3176(3) 0.0354(7) Uani 1 1 d . . . . .
C4 C 0.9067(7) 0.1496(5) 0.4104(4) 0.0438(9) Uani 1 1 d . . . . .
H4 H 0.800807 0.091098 0.401336 0.053 Uiso 1 1 calc R U . . .
C5 C 0.9252(7) 0.2137(5) 0.5142(4) 0.0481(10) Uani 1 1 d . . . . .
H5 H 0.831804 0.199024 0.576164 0.058 Uiso 1 1 calc R U . . .
C6 C 1.0271(7) 0.1034(5) 0.2017(4) 0.0449(9) Uani 1 1 d . . . . .
H6A H 1.004475 0.002448 0.216205 0.054 Uiso 1 1 calc R U . . .
H6B H 1.155665 0.106851 0.156626 0.054 Uiso 1 1 calc R U . . .
C7 C 0.8534(8) 0.1759(5) 0.1297(4) 0.0507(10) Uani 1 1 d . . . . .
H7A H 0.846308 0.124444 0.057899 0.061 Uiso 1 1 calc R U . . .
H7B H 0.724017 0.169822 0.173504 0.061 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 Cl4 2.5107(8) . ?
Cd1 Br4 2.5107(8) . ?
Cd1 Cl2 2.5112(7) . ?
Cd1 Br2 2.5112(7) . ?
Cd1 Br1 2.5231(6) . ?
Cd1 Cl1 2.5231(6) . ?
Cd1 Br3 2.5728(6) . ?
Cd1 Cl3 2.5728(6) . ?
N1 C1 1.327(6) . ?
N1 C5 1.330(6) . ?
N1 H1A 0.86 . ?
N2 C7 1.488(6) . ?
N2 H2A 0.89 . ?
N2 H2B 0.89 . ?
N2 H2C 0.89 . ?
C1 C2 1.367(6) . ?
C1 H1 0.93 . ?
C2 C3 1.379(6) . ?
C2 H2 0.93 . ?
C3 C4 1.395(6) . ?
C3 C6 1.506(5) . ?
C4 C5 1.362(6) . ?
C4 H4 0.93 . ?
C5 H5 0.93 . ?
C6 C7 1.511(6) . ?
C6 H6A 0.97 . ?
C6 H6B 0.97 . ?
C7 H7A 0.97 . ?
C7 H7B 0.97 . ?

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
Cl4 Cd1 Cl2 111.80(3) . . ?
Br4 Cd1 Br2 111.80(3) . . ?
Br4 Cd1 Br1 107.06(3) . . ?
Br2 Cd1 Br1 117.95(3) . . ?
Cl4 Cd1 Cl1 107.06(3) . . ?
Cl2 Cd1 Cl1 117.95(3) . . ?
Br4 Cd1 Br3 107.24(3) . . ?
Br2 Cd1 Br3 105.57(2) . . ?
Br1 Cd1 Br3 106.64(2) . . ?
Cl4 Cd1 Cl3 107.24(3) . . ?
Cl2 Cd1 Cl3 105.57(2) . . ?
Cl1 Cd1 Cl3 106.64(2) . . ?
C1 N1 C5 122.2(4) . . ?
C1 N1 H1A 118.9 . . ?
C5 N1 H1A 118.9 . . ?
C7 N2 H2A 109.5 . . ?
C7 N2 H2B 109.5 . . ?
H2A N2 H2B 109.5 . . ?
C7 N2 H2C 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
N1 C1 C2 119.8(4) . . ?
N1 C1 H1 120.1 . . ?
C2 C1 H1 120.1 . . ?
C1 C2 C3 120.4(4) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
C2 C3 C4 117.8(4) . . ?
C2 C3 C6 121.7(4) . . ?
C4 C3 C6 120.5(4) . . ?
C5 C4 C3 119.9(4) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
N1 C5 C4 120.0(4) . . ?
N1 C5 H5 120 . . ?
C4 C5 H5 120 . . ?
C3 C6 C7 113.5(3) . . ?
C3 C6 H6A 108.9 . . ?
C7 C6 H6A 108.9 . . ?
C3 C6 H6B 108.9 . . ?
C7 C6 H6B 108.9 . . ?
H6A C6 H6B 107.7 . . ?
N2 C7 C6 112.6(4) . . ?
N2 C7 H7A 109.1 . . ?
C6 C7 H7A 109.1 . . ?
N2 C7 H7B 109.1 . . ?
C6 C7 H7B 109.1 . . ?
H7A C7 H7B 107.8 . . ?

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
C5 N1 C1 C2 -0.5(7) . . . . ?
N1 C1 C2 C3 0.0(7) . . . . ?
C1 C2 C3 C4 0.4(6) . . . . ?
C1 C2 C3 C6 179.1(4) . . . . ?
C2 C3 C4 C5 -0.5(6) . . . . ?
C6 C3 C4 C5 -179.1(4) . . . . ?
C1 N1 C5 C4 0.5(7) . . . . ?
C3 C4 C5 N1 0.0(7) . . . . ?
C2 C3 C6 C7 -103.9(5) . . . . ?
C4 C3 C6 C7 74.7(5) . . . . ?
C3 C6 C7 N2 60.8(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1A Br3^a 0.86 2.69 3.385(4) 138.5 2_666 yes
N1 H1A Br4^a 0.86 2.74 3.387(4) 133.7 2_766 yes
N2 H2A Br2^a 0.89 2.47 3.344(4) 167.3 2_765 yes
N2 H2B Br4^a 0.89 2.43 3.228(4) 148.7 . yes
N2 H2C Br2^a 0.89 3.04 3.673(4) 129.6 . yes
N2 H2C Br2^a 0.89 2.79 3.498(4) 137.1 2_665 yes
N2 H2C Br3^a 0.89 2.86 3.335(3) 115.2 2_665 yes


####################################################################### 
# 
# 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_Cl80
_database_code_depnum_ccdc_archive 'CCDC 2444369'
loop_
_audit_author_name
_audit_author_address
'Kang Min Ok'
;Sogang University
South Korea
;
_audit_update_record             
;
2025-04-16 deposited with the CCDC.	2025-05-15 downloaded from the CCDC.
;

_audit_creation_date             2025-03-10T17:12:45-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'Cd Br Cl C N H'
_chemical_formula_sum            'C28 H48 Br3.95 Cd5 Cl14.05 N8'
_chemical_formula_weight         1872.58

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.5987(2)
_cell_length_b                   11.7771(3)
_cell_length_c                   15.6318(3)
_cell_angle_alpha                93.7070(10)
_cell_angle_beta                 90.9100(10)
_cell_angle_gamma                101.3830(10)
_cell_volume                     1367.93(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    9937
_cell_measurement_theta_min      2.61
_cell_measurement_theta_max      26.76
_cell_measurement_wavelength     0.71076

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.189
_exptl_crystal_size_mid          0.119
_exptl_crystal_size_min          0.039
_exptl_crystal_density_diffrn    2.273
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             889

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    5.516
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        SADABS-2016/2 - Bruker AXS area detector scaling and absorption correcti
;
_exptl_absorpt_correction_T_min  0.515
_exptl_absorpt_correction_T_max  0.746
_shelx_estimated_absorpt_T_min   0.422
_shelx_estimated_absorpt_T_max   0.814

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'sealed x-ray tube'
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_detector                 'PHOTON II CPAD detector'
_diffrn_orient_matrix_type       'x-axis to radiation source'
_diffrn_orient_matrix_ub_11      -0.011243
_diffrn_orient_matrix_ub_12      -0.085869
_diffrn_orient_matrix_ub_13      -0.010185
_diffrn_orient_matrix_ub_21      0.003081
_diffrn_orient_matrix_ub_22      0.008126
_diffrn_orient_matrix_ub_23      -0.063271
_diffrn_orient_matrix_ub_31      0.133793
_diffrn_orient_matrix_ub_32      0.009925
_diffrn_orient_matrix_ub_33      0.002486
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.1445
_diffrn_reflns_av_unetI/netI     0.0604
_diffrn_reflns_number            50748
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.613
_diffrn_reflns_theta_max         28.323
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_reflns_Friedel_coverage         0
_reflns_number_total             6792
_reflns_number_gt                4808
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX5 software'
_computing_cell_refinement       'SAINT V8.40B integration software'
_computing_data_reduction        'Bruker APEX5 software'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0924P)²+3.6199P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6792
_refine_ls_number_parameters     279
_refine_ls_number_restraints     1
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0813
_refine_ls_R_factor_gt           0.0502
_refine_ls_wR_factor_ref         0.1662
_refine_ls_wR_factor_gt          0.139
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.766
_refine_diff_density_min         -1.454
_refine_diff_density_rms         0.202

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'
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'

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 0.54972(7) 0.63778(5) 0.44028(3) 0.04062(16) Uani 1 1 d . . . . .
Cd2 Cd 0.56132(7) 0.68411(4) 0.21311(3) 0.03549(15) Uani 1 1 d . . . . .
Cd3 Cd 0 0.5 0 0.03327(18) Uani 1 2 d S . P . .
Br1 Br 0.26385(18) 0.49942(13) 0.48946(9) 0.0384(5) Uani 0.144(6) 1 d . . P A 1
Br2 Br 0.83276(16) 0.72755(11) 0.34074(8) 0.0383(4) Uani 0.267(6) 1 d . . P A 1
Br3 Br 0.35521(18) 0.74792(12) 0.33911(8) 0.0418(5) Uani 0.259(6) 1 d . . P A 1
Br4 Br 0.49308(18) 0.47716(12) 0.27713(8) 0.0408(5) Uani 0.237(6) 1 d . . P A 1
Br5 Br 0.2851(2) 0.59593(16) 0.10100(11) 0.0442(7) Uani 0.035(7) 1 d . . P A 1
Br6 Br -0.2054(2) 0.61149(15) 0.09956(11) 0.0442(7) Uani 0.049(6) 1 d . . P A 1
Br7 Br -0.0816(2) 0.32764(14) 0.09687(10) 0.0359(5) Uani 0.021(5) 1 d . . P A 1
Br8 Br 0.59490(14) 0.80568(9) 0.56368(6) 0.0402(3) Uani 0.509(5) 1 d . . P A 1
Br9 Br 0.63338(15) 0.88236(9) 0.14595(7) 0.0410(3) Uani 0.474(4) 1 d . . P A 1
Cl1 Cl 0.26385(18) 0.49942(13) 0.48946(9) 0.0384(5) Uani 0.856(6) 1 d . . P A 2
Cl2 Cl 0.83276(16) 0.72755(11) 0.34074(8) 0.0383(4) Uani 0.733(6) 1 d . . P A 2
Cl3 Cl 0.35521(18) 0.74792(12) 0.33911(8) 0.0418(5) Uani 0.741(6) 1 d . . P A 2
Cl4 Cl 0.49308(18) 0.47716(12) 0.27713(8) 0.0408(5) Uani 0.763(6) 1 d . . P A 2
Cl5 Cl 0.2851(2) 0.59593(16) 0.10100(11) 0.0442(7) Uani 0.965(7) 1 d . . P A 2
Cl6 Cl -0.2054(2) 0.61149(15) 0.09956(11) 0.0442(7) Uani 0.951(6) 1 d . . P A 2
Cl7 Cl -0.0816(2) 0.32764(14) 0.09687(10) 0.0359(5) Uani 0.979(5) 1 d . . P A 2
Cl8 Cl 0.59490(14) 0.80568(9) 0.56368(6) 0.0402(3) Uani 0.491(5) 1 d . . P A 2
Cl9 Cl 0.63338(15) 0.88236(9) 0.14595(7) 0.0410(3) Uani 0.526(4) 1 d . . P A 2
N1 N 0.0850(11) -0.1451(7) 0.1579(8) 0.078(3) Uani 1 1 d . . . . .
H1A H 0.018181 -0.212103 0.163305 0.093 Uiso 1 1 calc R U . . .
N2 N 0.4913(10) 0.3654(6) 0.0789(5) 0.0512(16) Uani 1 1 d . . . . .
H2A H 0.511061 0.37593 0.023768 0.077 Uiso 1 1 calc R U . . .
H2B H 0.595076 0.36663 0.106513 0.077 Uiso 1 1 calc R U . . .
H2C H 0.440692 0.421978 0.101659 0.077 Uiso 1 1 calc R U . . .
C1 C 0.1363(15) -0.0766(11) 0.2266(8) 0.077(3) Uani 1 1 d . . . . .
H1 H 0.097408 -0.09813 0.280427 0.093 Uiso 1 1 calc R U . . .
C2 C 0.2466(14) 0.0255(9) 0.2174(6) 0.066(3) Uani 1 1 d . . . . .
H2 H 0.286322 0.074058 0.266088 0.079 Uiso 1 1 calc R U . . .
C3 C 0.3017(13) 0.0601(8) 0.1403(6) 0.059(2) Uani 1 1 d . . . . .
C4 C 0.2387(16) -0.0127(9) 0.0695(7) 0.075(3) Uani 1 1 d . . . . .
H4 H 0.269314 0.00858 0.014578 0.09 Uiso 1 1 calc R U . . .
C5 C 0.1318(16) -0.1152(10) 0.0816(8) 0.079(3) Uani 1 1 d . . . . .
H5 H 0.090179 -0.166045 0.034372 0.095 Uiso 1 1 calc R U . . .
C6 C 0.4334(18) 0.1733(10) 0.1326(11) 0.111(5) Uani 1 1 d . . . . .
H6A H 0.468708 0.207854 0.18987 0.133 Uiso 1 1 calc R U . . .
H6B H 0.540289 0.156224 0.105708 0.133 Uiso 1 1 calc R U . . .
C7 C 0.3717(17) 0.2537(9) 0.0869(8) 0.084(4) Uani 1 1 d . . . . .
H7A H 0.262777 0.268333 0.113123 0.101 Uiso 1 1 calc R U . . .
H7B H 0.338523 0.218832 0.029528 0.101 Uiso 1 1 calc R U . . .
N3 N 0.7405(11) 1.0153(7) 0.4426(5) 0.062(2) Uani 1 1 d . . . . .
H3A H 0.687368 0.956275 0.468343 0.074 Uiso 1 1 calc R U . . .
N4 N 1.0345(10) 1.4996(6) 0.2804(5) 0.0548(17) Uani 1 1 d . . . . .
H4A H 1.031138 1.482955 0.223935 0.082 Uiso 1 1 calc R U . . .
H4B H 1.148 1.514809 0.299775 0.082 Uiso 1 1 calc R U . . .
H4C H 0.985508 1.561398 0.291857 0.082 Uiso 1 1 calc R U . . .
C8 C 0.8374(12) 1.1091(8) 0.4909(6) 0.056(2) Uani 1 1 d . . . . .
H8 H 0.841423 1.110373 0.550452 0.067 Uiso 1 1 calc R U . . .
C9 C 0.9263(12) 1.1989(8) 0.4498(5) 0.052(2) Uani 1 1 d . . . . .
H9 H 0.993589 1.262915 0.481419 0.062 Uiso 1 1 calc R U . . .
C10 C 0.9191(9) 1.1976(6) 0.3608(4) 0.0362(14) Uani 1 1 d . . . . .
C11 C 0.8201(12) 1.1044(7) 0.3161(5) 0.052(2) Uani 1 1 d . . . . .
H11 H 0.815601 1.102486 0.256566 0.062 Uiso 1 1 calc R U . . .
C12 C 0.7253(13) 1.0121(7) 0.3566(6) 0.060(2) Uani 1 1 d . . . . .
H12 H 0.653246 0.94952 0.32548 0.072 Uiso 1 1 calc R U . . .
C13 C 1.0281(10) 1.2985(7) 0.3179(5) 0.0424(16) Uani 1 1 d . . . . .
H13A H 1.04487 1.275378 0.258396 0.051 Uiso 1 1 calc R U . . .
H13B H 1.145524 1.321507 0.346174 0.051 Uiso 1 1 calc R U . . .
C14 C 0.9326(10) 1.3994(7) 0.3228(5) 0.0429(17) Uani 1 1 d . . . . .
H14A H 0.814484 1.375423 0.295418 0.051 Uiso 1 1 calc R U . . .
H14B H 0.91703 1.422445 0.382434 0.051 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 Cl1 2.6043(15) . ?
Cd1 Br1 2.6043(15) . ?
Cd1 Br1 2.6282(15) 2_666 ?
Cd1 Cl8 2.6394(11) . ?
Cd1 Br8 2.6394(11) . ?
Cd1 Br3 2.7048(14) . ?
Cd1 Cl3 2.7048(14) . ?
Cd1 Br2 2.7543(13) . ?
Cd1 Cl2 2.7543(13) . ?
Cd1 Br4 3.0477(15) . ?
Cd2 Cl9 2.5853(11) . ?
Cd2 Br9 2.5853(11) . ?
Cd2 Cl4 2.6540(14) . ?
Cd2 Br4 2.6540(14) . ?
Cd2 Cl3 2.6959(13) . ?
Cd2 Br3 2.6959(13) . ?
Cd2 Cl5 2.7097(16) . ?
Cd2 Br5 2.7097(16) . ?
Cd2 Br6 2.7435(16) 1_655 ?
Cd2 Cl2 2.7959(13) . ?
Cd2 Br2 2.7959(13) . ?
Cd3 Br7 2.5939(15) 2_565 ?
Cd3 Cl7 2.5939(15) . ?
Cd3 Br7 2.5939(15) . ?
Cd3 Br5 2.6753(15) . ?
Cd3 Cl5 2.6753(15) . ?
Cd3 Br5 2.6753(15) 2_565 ?
Cd3 Cl6 2.6840(15) . ?
Cd3 Br6 2.6840(15) 2_565 ?
Cd3 Br6 2.6840(15) . ?
N1 C5 1.300(15) . ?
N1 C1 1.306(15) . ?
N1 H1A 0.86 . ?
N2 C7 1.458(11) . ?
N2 H2A 0.89 . ?
N2 H2B 0.89 . ?
N2 H2C 0.89 . ?
C1 C2 1.341(15) . ?
C1 H1 0.93 . ?
C2 C3 1.344(13) . ?
C2 H2 0.93 . ?
C3 C4 1.374(14) . ?
C3 C6 1.515(13) . ?
C4 C5 1.342(15) . ?
C4 H4 0.93 . ?
C5 H5 0.93 . ?
C6 C7 1.370(16) . ?
C6 H6A 0.97 . ?
C6 H6B 0.97 . ?
C7 H7A 0.97 . ?
C7 H7B 0.97 . ?
N3 C12 1.345(12) . ?
N3 C8 1.373(12) . ?
N3 H3A 0.86 . ?
N4 C14 1.480(10) . ?
N4 H4A 0.89 . ?
N4 H4B 0.89 . ?
N4 H4C 0.89 . ?
C8 C9 1.345(12) . ?
C8 H8 0.93 . ?
C9 C10 1.391(10) . ?
C9 H9 0.93 . ?
C10 C11 1.347(10) . ?
C10 C13 1.509(10) . ?
C11 C12 1.377(12) . ?
C11 H11 0.93 . ?
C12 H12 0.93 . ?
C13 C14 1.508(11) . ?
C13 H13A 0.97 . ?
C13 H13B 0.97 . ?
C14 H14A 0.97 . ?
C14 H14B 0.97 . ?

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
Br1 Cd1 Br1 86.82(5) . 2_666 ?
Cl1 Cd1 Cl8 101.41(4) . . ?
Br1 Cd1 Br8 101.41(4) . . ?
Br1 Cd1 Br8 98.47(4) 2_666 . ?
Br1 Cd1 Br3 92.49(5) . . ?
Br1 Cd1 Br3 168.12(5) 2_666 . ?
Br8 Cd1 Br3 93.29(4) . . ?
Cl1 Cd1 Cl3 92.49(5) . . ?
Cl8 Cd1 Cl3 93.29(4) . . ?
Br1 Cd1 Br2 160.04(5) . . ?
Br1 Cd1 Br2 91.74(4) 2_666 . ?
Br8 Cd1 Br2 98.49(4) . . ?
Br3 Cd1 Br2 84.86(4) . . ?
Cl1 Cd1 Cl2 160.04(5) . . ?
Cl8 Cd1 Cl2 98.49(4) . . ?
Cl3 Cd1 Cl2 84.86(4) . . ?
Br1 Cd1 Br4 83.85(4) . . ?
Br1 Cd1 Br4 90.21(4) 2_666 . ?
Br8 Cd1 Br4 170.04(4) . . ?
Br3 Cd1 Br4 77.93(4) . . ?
Br2 Cd1 Br4 76.24(4) . . ?
Cl9 Cd2 Cl4 177.85(4) . . ?
Br9 Cd2 Br4 177.85(4) . . ?
Cl9 Cd2 Cl3 96.76(4) . . ?
Cl4 Cd2 Cl3 85.37(4) . . ?
Br9 Cd2 Br3 96.76(4) . . ?
Br4 Cd2 Br3 85.37(4) . . ?
Cl9 Cd2 Cl5 93.93(5) . . ?
Cl4 Cd2 Cl5 85.53(5) . . ?
Cl3 Cd2 Cl5 95.62(5) . . ?
Br9 Cd2 Br5 93.93(5) . . ?
Br4 Cd2 Br5 85.53(5) . . ?
Br3 Cd2 Br5 95.62(5) . . ?
Br9 Cd2 Br6 87.03(5) . 1_655 ?
Br4 Cd2 Br6 90.89(5) . 1_655 ?
Br3 Cd2 Br6 173.37(5) . 1_655 ?
Br5 Cd2 Br6 89.53(5) . 1_655 ?
Cl9 Cd2 Cl2 98.16(4) . . ?
Cl4 Cd2 Cl2 82.34(4) . . ?
Cl3 Cd2 Cl2 84.22(4) . . ?
Cl5 Cd2 Cl2 167.84(5) . . ?
Br9 Cd2 Br2 98.16(4) . . ?
Br4 Cd2 Br2 82.34(4) . . ?
Br3 Cd2 Br2 84.22(4) . . ?
Br5 Cd2 Br2 167.84(5) . . ?
Br6 Cd2 Br2 89.87(5) 1_655 . ?
Br7 Cd3 Br7 180 2_565 . ?
Br7 Cd3 Br5 88.52(5) 2_565 . ?
Br7 Cd3 Br5 91.48(5) . . ?
Cl7 Cd3 Cl5 91.48(5) . . ?
Br7 Cd3 Br5 91.48(5) 2_565 2_565 ?
Br7 Cd3 Br5 88.52(5) . 2_565 ?
Br5 Cd3 Br5 180 . 2_565 ?
Cl7 Cd3 Cl6 87.34(5) . . ?
Cl5 Cd3 Cl6 89.33(5) . . ?
Br7 Cd3 Br6 87.34(5) 2_565 2_565 ?
Br7 Cd3 Br6 92.66(5) . 2_565 ?
Br5 Cd3 Br6 90.67(5) . 2_565 ?
Br5 Cd3 Br6 89.33(5) 2_565 2_565 ?
Br7 Cd3 Br6 92.66(5) 2_565 . ?
Br7 Cd3 Br6 87.34(5) . . ?
Br5 Cd3 Br6 89.33(5) . . ?
Br5 Cd3 Br6 90.67(5) 2_565 . ?
Br6 Cd3 Br6 180 2_565 . ?
Cd1 Br1 Cd1 93.18(5) . 2_666 ?
Cd1 Br2 Cd2 81.62(3) . . ?
Cd2 Br3 Cd1 84.39(4) . . ?
Cd2 Br4 Cd1 78.68(4) . . ?
Cd3 Br5 Cd2 175.65(8) . . ?
Cd3 Br6 Cd2 168.92(7) . 1_455 ?
Cd1 Cl1 Cd1 93.18(5) . 2_666 ?
Cd1 Cl2 Cd2 81.62(3) . . ?
Cd2 Cl3 Cd1 84.39(4) . . ?
Cd3 Cl5 Cd2 175.65(8) . . ?
Cd3 Cl6 Cd2 168.92(7) . 1_455 ?
C5 N1 C1 122.1(9) . . ?
C5 N1 H1A 118.9 . . ?
C1 N1 H1A 118.9 . . ?
C7 N2 H2A 109.5 . . ?
C7 N2 H2B 109.5 . . ?
H2A N2 H2B 109.5 . . ?
C7 N2 H2C 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
N1 C1 C2 118.2(10) . . ?
N1 C1 H1 120.9 . . ?
C2 C1 H1 120.9 . . ?
C3 C2 C1 122.2(10) . . ?
C3 C2 H2 118.9 . . ?
C1 C2 H2 118.9 . . ?
C2 C3 C4 117.6(9) . . ?
C2 C3 C6 120.9(10) . . ?
C4 C3 C6 121.5(10) . . ?
C5 C4 C3 118.3(10) . . ?
C5 C4 H4 120.9 . . ?
C3 C4 H4 120.9 . . ?
N1 C5 C4 121.5(10) . . ?
N1 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C7 C6 C3 115.5(10) . . ?
C7 C6 H6A 108.4 . . ?
C3 C6 H6A 108.4 . . ?
C7 C6 H6B 108.4 . . ?
C3 C6 H6B 108.4 . . ?
H6A C6 H6B 107.5 . . ?
C6 C7 N2 118.0(10) . . ?
C6 C7 H7A 107.8 . . ?
N2 C7 H7A 107.8 . . ?
C6 C7 H7B 107.8 . . ?
N2 C7 H7B 107.8 . . ?
H7A C7 H7B 107.1 . . ?
C12 N3 C8 122.7(8) . . ?
C12 N3 H3A 118.7 . . ?
C8 N3 H3A 118.7 . . ?
C14 N4 H4A 109.5 . . ?
C14 N4 H4B 109.5 . . ?
H4A N4 H4B 109.5 . . ?
C14 N4 H4C 109.5 . . ?
H4A N4 H4C 109.5 . . ?
H4B N4 H4C 109.5 . . ?
C9 C8 N3 118.2(8) . . ?
C9 C8 H8 120.9 . . ?
N3 C8 H8 120.9 . . ?
C8 C9 C10 121.0(8) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 H9 119.5 . . ?
C11 C10 C9 118.7(7) . . ?
C11 C10 C13 122.6(7) . . ?
C9 C10 C13 118.7(7) . . ?
C10 C11 C12 121.6(8) . . ?
C10 C11 H11 119.2 . . ?
C12 C11 H11 119.2 . . ?
N3 C12 C11 117.8(8) . . ?
N3 C12 H12 121.1 . . ?
C11 C12 H12 121.1 . . ?
C10 C13 C14 109.9(6) . . ?
C10 C13 H13A 109.7 . . ?
C14 C13 H13A 109.7 . . ?
C10 C13 H13B 109.7 . . ?
C14 C13 H13B 109.7 . . ?
H13A C13 H13B 108.2 . . ?
N4 C14 C13 111.4(6) . . ?
N4 C14 H14A 109.3 . . ?
C13 C14 H14A 109.3 . . ?
N4 C14 H14B 109.3 . . ?
C13 C14 H14B 109.3 . . ?
H14A C14 H14B 108 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1A Br6^a 0.86 2.55 3.320(9) 150.2 1_545 yes
N2 H2A Br5^a 0.89 2.51 3.319(7) 151.8 2_665 yes
N2 H2A Br6^a 0.89 3.03 3.566(8) 120.8 2_565 yes
N2 H2B Br7^a 0.89 2.59 3.372(7) 146.7 1_655 yes
N2 H2C Br4^a 0.89 2.78 3.285(7) 117.2 . yes
N2 H2C Br5^a 0.89 2.56 3.394(7) 156.3 . yes
N3 H3A Br8^a 0.86 2.4 3.240(7) 166.9 . yes
N4 H4A Br5^a 0.89 2.94 3.536(7) 126.2 1_665 yes
N4 H4A Br7^a 0.89 2.62 3.402(8) 146.5 1_665 yes
N4 H4B Br1^a 0.89 3.11 3.680(7) 124.1 1_665 yes
N4 H4B Br3^a 0.89 2.91 3.479(7) 123.7 1_665 yes
N4 H4B Br4^a 0.89 2.77 3.547(8) 146.9 1_665 yes
N4 H4C Br2^a 0.89 2.55 3.433(7) 173.3 1_565 yes


