# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# 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_L-ZnBr
_database_code_depnum_ccdc_archive 'CCDC 2094361'
loop_
_audit_author_name
_audit_author_address
'Kang Min Ok'
;Sogang University
South Korea
;
_audit_update_record             
;
2021-07-05 deposited with the CCDC.	2021-08-20 downloaded from the CCDC.
;

_audit_creation_date             2021-02-15T23:31:56-00:00
_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         'C6 H10 Br3 N3 O2 Zn'
_chemical_formula_sum            'C6 H10 Br3 N3 O2 Zn'
_chemical_formula_weight         461.26
_chemical_absolute_configuration rm

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_Int_Tables_number      4
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   7.1916(3)
_cell_length_b                   8.4614(4)
_cell_length_c                   10.2086(5)
_cell_angle_alpha                90
_cell_angle_beta                 95.1770(10)
_cell_angle_gamma                90
_cell_volume                     618.67(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    299(2)
_cell_measurement_reflns_used    9993
_cell_measurement_theta_min      3.33
_cell_measurement_theta_max      28.3
_cell_measurement_wavelength     0.71076

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

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.593
_exptl_crystal_size_mid          0.096
_exptl_crystal_size_min          0.095
_exptl_crystal_density_diffrn    2.476
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             436

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

_exptl_absorpt_coefficient_mu    11.657
_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  0.308
_exptl_absorpt_correction_T_max  0.746
_shelx_estimated_absorpt_T_min   0.055
_shelx_estimated_absorpt_T_max   0.404

#----------------------------------------------------------------------------#
#                   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      -0.050362
_diffrn_orient_matrix_ub_12      -0.107899
_diffrn_orient_matrix_ub_13      0.015435
_diffrn_orient_matrix_ub_21      -0.130011
_diffrn_orient_matrix_ub_22      0.040348
_diffrn_orient_matrix_ub_23      -0.020904
_diffrn_orient_matrix_ub_31      0.007393
_diffrn_orient_matrix_ub_32      -0.026405
_diffrn_orient_matrix_ub_33      -0.094863
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_number            21226
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.328
_diffrn_reflns_theta_max         28.301
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.988
_reflns_Friedel_fraction_full    0.985
_reflns_Friedel_fraction_max     0.988
_reflns_Friedel_coverage         0.875
_reflns_number_total             3053
_reflns_number_gt                2996
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       'Bruker APEX3 software'
_computing_cell_refinement       'SAINT V8.38A integration software'
_computing_data_reduction        'Bruker APEX3 software'
_computing_structure_solution    'SHELXS-2013/2 (Sheldrick, 2013)'
_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)+(0.0172P)²+0.8071P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         3053
_refine_ls_number_parameters     137
_refine_ls_number_restraints     1
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0238
_refine_ls_R_factor_gt           0.023
_refine_ls_wR_factor_ref         0.0548
_refine_ls_wR_factor_gt          0.0544
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_restrained_S_all      1.103
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Flack x determined using 1362 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.046(4)
_refine_diff_density_max         0.703
_refine_diff_density_min         -0.961
_refine_diff_density_rms         0.118

#----------------------------------------------------------------------------#
#                   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'
Zn Zn 0.2839 1.4301 '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'

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
Zn1 Zn 0.87885(7) 0.46910(7) 0.74998(5) 0.02636(12) Uani 1 1 d . . . . .
Br1 Br 1.00151(8) 0.72333(7) 0.69386(6) 0.04083(14) Uani 1 1 d . . . . .
Br2 Br 0.79360(8) 0.47054(7) 0.96905(4) 0.03634(13) Uani 1 1 d . . . . .
Br3 Br 1.10955(7) 0.27622(7) 0.70763(5) 0.03878(14) Uani 1 1 d . . . . .
C1 C 0.5352(6) 0.4892(6) 0.5957(4) 0.0222(8) Uani 1 1 d . . . . .
C2 C 0.4172(6) 0.4562(6) 0.4663(4) 0.0214(8) Uani 1 1 d . . . . .
H2 H 0.375903 0.345777 0.464043 0.026 Uiso 1 1 calc R U . . .
C3 C 0.5396(6) 0.4873(6) 0.3532(4) 0.0269(9) Uani 1 1 d . . . . .
H3A H 0.597372 0.590346 0.366347 0.032 Uiso 1 1 calc R U . . .
H3B H 0.63875 0.409296 0.357567 0.032 Uiso 1 1 calc R U . . .
C4 C 0.4391(6) 0.4826(6) 0.2191(4) 0.0238(8) Uani 1 1 d . . . . .
C5 C 0.3804(8) 0.6026(7) 0.1384(6) 0.0357(12) Uani 1 1 d . . . . .
H5 H 0.396779 0.709951 0.155452 0.043 Uiso 1 1 calc R U . . .
C6 C 0.2975(8) 0.3807(7) 0.0378(5) 0.0367(12) Uani 1 1 d . . . . .
H6 H 0.247371 0.309265 -0.025052 0.044 Uiso 1 1 calc R U . . .
N1 N 0.2519(5) 0.5630(5) 0.4569(4) 0.0258(8) Uani 1 1 d . . . . .
H1A H 0.168907 0.529649 0.392928 0.039 Uiso 1 1 calc R U . . .
H1B H 0.28771 0.660821 0.439215 0.039 Uiso 1 1 calc R U . . .
H1C H 0.200276 0.562431 0.532928 0.039 Uiso 1 1 calc R U . . .
N2 N 0.3866(6) 0.3446(6) 0.1538(4) 0.0295(8) Uani 1 1 d . . . . .
H2N H 0.408079 0.250569 0.183297 0.035 Uiso 1 1 calc R U . . .
N3 N 0.2931(7) 0.5375(7) 0.0279(5) 0.0437(12) Uani 1 1 d . . . . .
H3N H 0.24259 0.589603 -0.038389 0.052 Uiso 1 1 calc R U . . .
O1 O 0.6681(5) 0.3924(4) 0.6227(4) 0.0303(7) Uani 1 1 d . . . . .
O2 O 0.5020(5) 0.6081(4) 0.6590(4) 0.0347(8) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   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
Zn1 O1 2.013(3) . ?
Zn1 Br2 2.3718(7) . ?
Zn1 Br3 2.3942(7) . ?
Zn1 Br1 2.4135(8) . ?
C1 O2 1.231(6) . ?
C1 O1 1.270(6) . ?
C1 C2 1.530(5) . ?
C2 N1 1.490(6) . ?
C2 C3 1.536(6) . ?
C2 H2 0.98 . ?
C3 C4 1.490(6) . ?
C3 H3A 0.97 . ?
C3 H3B 0.97 . ?
C4 C5 1.351(7) . ?
C4 N2 1.380(6) . ?
C5 N3 1.358(8) . ?
C5 H5 0.93 . ?
C6 N2 1.330(7) . ?
C6 N3 1.331(8) . ?
C6 H6 0.93 . ?
N1 H1A 0.89 . ?
N1 H1B 0.89 . ?
N1 H1C 0.89 . ?
N2 H2N 0.86 . ?
N3 H3N 0.86 . ?

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
O1 Zn1 Br2 111.51(11) . . ?
O1 Zn1 Br3 99.06(10) . . ?
Br2 Zn1 Br3 114.59(3) . . ?
O1 Zn1 Br1 113.84(11) . . ?
Br2 Zn1 Br1 110.51(3) . . ?
Br3 Zn1 Br1 106.90(3) . . ?
O2 C1 O1 126.3(4) . . ?
O2 C1 C2 119.0(4) . . ?
O1 C1 C2 114.6(4) . . ?
N1 C2 C1 108.8(4) . . ?
N1 C2 C3 110.8(4) . . ?
C1 C2 C3 107.9(3) . . ?
N1 C2 H2 109.8 . . ?
C1 C2 H2 109.8 . . ?
C3 C2 H2 109.8 . . ?
C4 C3 C2 115.0(4) . . ?
C4 C3 H3A 108.5 . . ?
C2 C3 H3A 108.5 . . ?
C4 C3 H3B 108.5 . . ?
C2 C3 H3B 108.5 . . ?
H3A C3 H3B 107.5 . . ?
C5 C4 N2 106.6(4) . . ?
C5 C4 C3 129.7(5) . . ?
N2 C4 C3 123.7(4) . . ?
C4 C5 N3 107.3(5) . . ?
C4 C5 H5 126.4 . . ?
N3 C5 H5 126.4 . . ?
N2 C6 N3 107.6(5) . . ?
N2 C6 H6 126.2 . . ?
N3 C6 H6 126.2 . . ?
C2 N1 H1A 109.5 . . ?
C2 N1 H1B 109.5 . . ?
H1A N1 H1B 109.5 . . ?
C2 N1 H1C 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C6 N2 C4 109.0(5) . . ?
C6 N2 H2N 125.5 . . ?
C4 N2 H2N 125.5 . . ?
C6 N3 C5 109.6(5) . . ?
C6 N3 H3N 125.2 . . ?
C5 N3 H3N 125.2 . . ?
C1 O1 Zn1 116.1(3) . . ?

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
N2 H2N O2 0.86 2.07 2.832(6) 147.8 2_646 yes
N1 H1B O1 0.89 2.09 2.974(6) 170.7 2_656 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_L-CdCl
_database_code_depnum_ccdc_archive 'CCDC 2094363'
loop_
_audit_author_name
_audit_author_address
'Kang Min Ok'
;Sogang University
South Korea
;
_audit_update_record             
;
2021-07-05 deposited with the CCDC.	2021-08-20 downloaded from the CCDC.
;

_audit_creation_date             2021-02-16T13:39:04-00:00
_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         'C12 H20 Cd2 Cl6 N6 O4'
_chemical_formula_sum            'C12 H20 Cd2 Cl6 N6 O4'
_chemical_formula_weight         749.86
_chemical_absolute_configuration rm

#----------------------------------------------------------------------------#
#                   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      1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'

_cell_length_a                   7.2513(4)
_cell_length_b                   8.3073(5)
_cell_length_c                   10.3629(6)
_cell_angle_alpha                107.6430(10)
_cell_angle_beta                 96.907(2)
_cell_angle_gamma                95.774(2)
_cell_volume                     584.34(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    299(2)
_cell_measurement_reflns_used    9962
_cell_measurement_theta_min      2.6
_cell_measurement_theta_max      28.28
_cell_measurement_wavelength     0.71076

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

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.471
_exptl_crystal_size_mid          0.189
_exptl_crystal_size_min          0.101
_exptl_crystal_density_diffrn    2.131
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             364

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

_exptl_absorpt_coefficient_mu    2.537
_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  0.533
_exptl_absorpt_correction_T_max  0.746
_shelx_estimated_absorpt_T_min   0.381
_shelx_estimated_absorpt_T_max   0.784

#----------------------------------------------------------------------------#
#                   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      0.13443
_diffrn_orient_matrix_ub_12      0.052169
_diffrn_orient_matrix_ub_13      0.033019
_diffrn_orient_matrix_ub_21      0.037966
_diffrn_orient_matrix_ub_22      -0.116518
_diffrn_orient_matrix_ub_23      -0.021496
_diffrn_orient_matrix_ub_31      0.014078
_diffrn_orient_matrix_ub_32      0.000517
_diffrn_orient_matrix_ub_33      -0.094696
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_av_unetI/netI     0.0227
_diffrn_reflns_number            20419
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.6
_diffrn_reflns_theta_max         28.314
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.992
_reflns_Friedel_coverage         0.993
_reflns_number_total             5771
_reflns_number_gt                5631
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       'Bruker APEX3 software'
_computing_cell_refinement       'SAINT V8.40A integration software'
_computing_data_reduction        'Bruker APEX3 software'
_computing_structure_solution    'SHELXS-2013/2 (Sheldrick, 2013)'
_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)+(0.0276P)²+0.0411P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5771
_refine_ls_number_parameters     273
_refine_ls_number_restraints     3
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0162
_refine_ls_R_factor_gt           0.0153
_refine_ls_wR_factor_ref         0.0395
_refine_ls_wR_factor_gt          0.039
_refine_ls_goodness_of_fit_ref   0.896
_refine_ls_restrained_S_all      0.896
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Flack x determined using 2732 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.009(7)
_refine_diff_density_max         0.248
_refine_diff_density_min         -0.525
_refine_diff_density_rms         0.061

#----------------------------------------------------------------------------#
#                   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'
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 0.04250(2) 0.57201(2) 0.20195(2) 0.02541(6) Uani 1 1 d . . . . .
Cd2 Cd -0.07941(2) 0.40927(2) -0.20137(2) 0.02547(6) Uani 1 1 d . . . . .
Cl1 Cl -0.08974(13) 0.31529(12) 0.25423(9) 0.03496(19) Uani 1 1 d . . . . .
Cl2 Cl -0.03579(14) 0.86167(11) 0.30497(9) 0.03504(19) Uani 1 1 d . . . . .
Cl3 Cl 0.21999(13) 0.55518(12) 0.00589(9) 0.02909(19) Uani 1 1 d . . . . .
Cl4 Cl 0.08930(13) 0.15477(11) -0.27828(8) 0.02970(17) Uani 1 1 d . . . . .
Cl5 Cl -0.26248(13) 0.46866(12) -0.00684(9) 0.02860(19) Uani 1 1 d . . . . .
Cl6 Cl -0.02336(15) 0.62335(15) -0.31661(13) 0.0462(2) Uani 1 1 d . . . . .
C1 C 0.4277(5) 0.7168(5) 0.3966(4) 0.0217(7) Uani 1 1 d . . . . .
C2 C 0.5544(5) 0.7521(5) 0.5346(4) 0.0222(7) Uani 1 1 d . . . . .
H2 H 0.596752 0.645575 0.539779 0.027 Uiso 1 1 calc R U . . .
C3 C 0.4400(5) 0.8173(4) 0.6490(3) 0.0246(7) Uani 1 1 d . . . . .
H3A H 0.382779 0.912564 0.634961 0.03 Uiso 1 1 calc R U . . .
H3B H 0.339411 0.727402 0.642289 0.03 Uiso 1 1 calc R U . . .
C4 C 0.5499(5) 0.8735(5) 0.7903(4) 0.0228(7) Uani 1 1 d . . . . .
C5 C 0.6218(6) 1.0333(5) 0.8739(4) 0.0327(9) Uani 1 1 d . . . . .
H5 H 0.613924 1.134148 0.853416 0.039 Uiso 1 1 calc R U . . .
C6 C 0.6874(6) 0.8565(6) 0.9855(4) 0.0363(9) Uani 1 1 d . . . . .
H6 H 0.732427 0.812929 1.053957 0.044 Uiso 1 1 calc R U . . .
C7 C -0.4732(6) 0.3064(5) -0.3852(4) 0.0224(7) Uani 1 1 d . . . . .
C8 C -0.6043(5) 0.2130(5) -0.5227(4) 0.0204(6) Uani 1 1 d . . . . .
H8 H -0.646005 0.094949 -0.528043 0.024 Uiso 1 1 calc R U . . .
C9 C -0.4903(5) 0.2149(5) -0.6381(4) 0.0272(7) Uani 1 1 d . . . . .
H9A H -0.429864 0.330788 -0.620369 0.033 Uiso 1 1 calc R U . . .
H9B H -0.39205 0.14462 -0.634534 0.033 Uiso 1 1 calc R U . . .
C10 C -0.5996(5) 0.1536(5) -0.7798(4) 0.0251(8) Uani 1 1 d . . . . .
C11 C -0.6398(6) 0.2405(5) -0.8676(4) 0.0302(8) Uani 1 1 d . . . . .
H11 H -0.604506 0.356475 -0.851809 0.036 Uiso 1 1 calc R U . . .
C12 C -0.7647(6) -0.0280(6) -0.9716(4) 0.0347(9) Uani 1 1 d . . . . .
H12 H -0.828519 -0.127755 -1.036659 0.042 Uiso 1 1 calc R U . . .
N1 N 0.7214(4) 0.8798(4) 0.5478(3) 0.0243(5) Uani 1 1 d . . . . .
H1A H 0.811519 0.873007 0.611428 0.036 Uiso 1 1 calc R U . . .
H1B H 0.689271 0.984213 0.572034 0.036 Uiso 1 1 calc R U . . .
H1C H 0.762932 0.858416 0.467725 0.036 Uiso 1 1 calc R U . . .
N2 N 0.5934(5) 0.7671(4) 0.8649(3) 0.0304(7) Uani 1 1 d . . . . .
H2N H 0.563166 0.657907 0.836502 0.036 Uiso 1 1 calc R U . . .
N3 N 0.7075(5) 1.0191(5) 0.9935(4) 0.0370(8) Uani 1 1 d . . . . .
H3N H 0.765319 1.10241 1.062865 0.044 Uiso 1 1 calc R U . . .
N4 N -0.7681(4) 0.3046(4) -0.5283(3) 0.0294(6) Uani 1 1 d . . . . .
H4A H -0.809996 0.32836 -0.448309 0.044 Uiso 1 1 calc R U . . .
H4C H -0.858602 0.239325 -0.594731 0.044 Uiso 1 1 calc R U . . .
H4B H -0.734309 0.401293 -0.545255 0.044 Uiso 1 1 calc R U . . .
N5 N -0.6777(5) -0.0139(4) -0.8468(3) 0.0294(7) Uani 1 1 d . . . . .
H5N H -0.671352 -0.096545 -0.813396 0.035 Uiso 1 1 calc R U . . .
N6 N -0.7442(5) 0.1240(5) -0.9863(4) 0.0337(8) Uani 1 1 d . . . . .
H6N H -0.788483 0.147643 -1.058164 0.04 Uiso 1 1 calc R U . . .
O1 O 0.3002(3) 0.5891(3) 0.3645(2) 0.0298(5) Uani 1 1 d . . . . .
O2 O 0.4517(4) 0.8191(3) 0.3322(2) 0.0331(5) Uani 1 1 d . . . . .
O3 O -0.3396(3) 0.2299(3) -0.3564(2) 0.0284(5) Uani 1 1 d . . . . .
O4 O -0.5041(4) 0.4487(3) -0.3205(2) 0.0344(6) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   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 O1 2.323(2) . ?
Cd1 Cl2 2.4729(9) . ?
Cd1 Cl1 2.4850(9) . ?
Cd1 Cl3 2.5094(10) . ?
Cd1 Cl5 2.7659(9) . ?
Cd2 O3 2.370(2) . ?
Cd2 Cl6 2.4521(10) . ?
Cd2 Cl5 2.4984(10) . ?
Cd2 Cl4 2.5170(9) . ?
Cd2 Cl3 2.7508(9) . ?
C1 O2 1.240(5) . ?
C1 O1 1.267(4) . ?
C1 C2 1.533(5) . ?
C2 N1 1.491(4) . ?
C2 C3 1.525(5) . ?
C2 H2 0.98 . ?
C3 C4 1.492(5) . ?
C3 H3A 0.97 . ?
C3 H3B 0.97 . ?
C4 C5 1.357(5) . ?
C4 N2 1.376(5) . ?
C5 N3 1.361(5) . ?
C5 H5 0.93 . ?
C6 N2 1.307(5) . ?
C6 N3 1.320(6) . ?
C6 H6 0.93 . ?
C7 O4 1.227(5) . ?
C7 O3 1.265(5) . ?
C7 C8 1.546(5) . ?
C8 N4 1.478(4) . ?
C8 C9 1.536(5) . ?
C8 H8 0.98 . ?
C9 C10 1.493(5) . ?
C9 H9A 0.97 . ?
C9 H9B 0.97 . ?
C10 C11 1.346(5) . ?
C10 N5 1.379(5) . ?
C11 N6 1.390(6) . ?
C11 H11 0.93 . ?
C12 N6 1.312(6) . ?
C12 N5 1.335(5) . ?
C12 H12 0.93 . ?
N1 H1A 0.89 . ?
N1 H1B 0.89 . ?
N1 H1C 0.89 . ?
N2 H2N 0.86 . ?
N3 H3N 0.86 . ?
N4 H4A 0.89 . ?
N4 H4C 0.89 . ?
N4 H4B 0.89 . ?
N5 H5N 0.86 . ?
N6 H6N 0.86 . ?

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
O1 Cd1 Cl2 97.65(7) . . ?
O1 Cd1 Cl1 86.32(6) . . ?
Cl2 Cd1 Cl1 124.08(3) . . ?
O1 Cd1 Cl3 96.65(7) . . ?
Cl2 Cd1 Cl3 112.08(3) . . ?
Cl1 Cd1 Cl3 122.85(3) . . ?
O1 Cd1 Cl5 166.27(6) . . ?
Cl2 Cd1 Cl5 95.39(3) . . ?
Cl1 Cd1 Cl5 82.82(3) . . ?
Cl3 Cd1 Cl5 82.35(3) . . ?
O3 Cd2 Cl6 99.57(7) . . ?
O3 Cd2 Cl5 92.16(6) . . ?
Cl6 Cd2 Cl5 119.85(4) . . ?
O3 Cd2 Cl4 84.51(6) . . ?
Cl6 Cd2 Cl4 114.55(4) . . ?
Cl5 Cd2 Cl4 125.26(3) . . ?
O3 Cd2 Cl3 166.20(6) . . ?
Cl6 Cd2 Cl3 94.05(4) . . ?
Cl5 Cd2 Cl3 82.86(3) . . ?
Cl4 Cd2 Cl3 87.89(3) . . ?
Cd1 Cl3 Cd2 96.91(3) . . ?
Cd2 Cl5 Cd1 96.78(3) . . ?
O2 C1 O1 126.7(3) . . ?
O2 C1 C2 118.0(3) . . ?
O1 C1 C2 115.1(3) . . ?
N1 C2 C3 110.8(3) . . ?
N1 C2 C1 110.2(3) . . ?
C3 C2 C1 108.4(3) . . ?
N1 C2 H2 109.1 . . ?
C3 C2 H2 109.1 . . ?
C1 C2 H2 109.1 . . ?
C4 C3 C2 114.6(3) . . ?
C4 C3 H3A 108.6 . . ?
C2 C3 H3A 108.6 . . ?
C4 C3 H3B 108.6 . . ?
C2 C3 H3B 108.6 . . ?
H3A C3 H3B 107.6 . . ?
C5 C4 N2 105.4(3) . . ?
C5 C4 C3 129.5(4) . . ?
N2 C4 C3 125.1(3) . . ?
C4 C5 N3 107.5(4) . . ?
C4 C5 H5 126.3 . . ?
N3 C5 H5 126.3 . . ?
N2 C6 N3 108.4(4) . . ?
N2 C6 H6 125.8 . . ?
N3 C6 H6 125.8 . . ?
O4 C7 O3 127.5(3) . . ?
O4 C7 C8 116.8(3) . . ?
O3 C7 C8 115.5(3) . . ?
N4 C8 C9 112.0(3) . . ?
N4 C8 C7 108.0(3) . . ?
C9 C8 C7 107.2(3) . . ?
N4 C8 H8 109.8 . . ?
C9 C8 H8 109.8 . . ?
C7 C8 H8 109.8 . . ?
C10 C9 C8 115.6(3) . . ?
C10 C9 H9A 108.4 . . ?
C8 C9 H9A 108.4 . . ?
C10 C9 H9B 108.4 . . ?
C8 C9 H9B 108.4 . . ?
H9A C9 H9B 107.4 . . ?
C11 C10 N5 106.4(3) . . ?
C11 C10 C9 129.8(4) . . ?
N5 C10 C9 123.8(3) . . ?
C10 C11 N6 106.9(4) . . ?
C10 C11 H11 126.5 . . ?
N6 C11 H11 126.5 . . ?
N6 C12 N5 107.9(4) . . ?
N6 C12 H12 126 . . ?
N5 C12 H12 126 . . ?
C2 N1 H1A 109.5 . . ?
C2 N1 H1B 109.5 . . ?
H1A N1 H1B 109.5 . . ?
C2 N1 H1C 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C6 N2 C4 109.9(3) . . ?
C6 N2 H2N 125.1 . . ?
C4 N2 H2N 125.1 . . ?
C6 N3 C5 108.9(3) . . ?
C6 N3 H3N 125.6 . . ?
C5 N3 H3N 125.6 . . ?
C8 N4 H4A 109.5 . . ?
C8 N4 H4C 109.5 . . ?
H4A N4 H4C 109.5 . . ?
C8 N4 H4B 109.5 . . ?
H4A N4 H4B 109.5 . . ?
H4C N4 H4B 109.5 . . ?
C12 N5 C10 109.4(3) . . ?
C12 N5 H5N 125.3 . . ?
C10 N5 H5N 125.3 . . ?
C12 N6 C11 109.3(3) . . ?
C12 N6 H6N 125.4 . . ?
C11 N6 H6N 125.4 . . ?
C1 O1 Cd1 118.6(2) . . ?
C7 O3 Cd2 114.8(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
N2 H2N O4 0.86 1.96 2.721(4) 147.3 1_656 yes
N1 H1B O3 0.89 1.99 2.873(4) 170.5 1_666 yes
N5 H5N O2 0.86 2 2.766(4) 147.5 1_444 yes
N4 H4B O1 0.89 2.06 2.924(4) 164.4 1_454 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_D-ZnBr
_database_code_depnum_ccdc_archive 'CCDC 2094362'
loop_
_audit_author_name
_audit_author_address
'Kang Min Ok'
;Sogang University
South Korea
;
_audit_update_record             
;
2021-07-05 deposited with the CCDC.	2021-08-20 downloaded from the CCDC.
;

_audit_creation_date             2021-02-16T12:05:57-00:00
_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         'C6 H10 Br3 N3 O2 Zn'
_chemical_formula_sum            'C6 H10 Br3 N3 O2 Zn'
_chemical_formula_weight         461.26
_chemical_absolute_configuration rm

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_Int_Tables_number      4
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   7.1874(6)
_cell_length_b                   8.4578(8)
_cell_length_c                   10.1952(9)
_cell_angle_alpha                90
_cell_angle_beta                 95.224(3)
_cell_angle_gamma                90
_cell_volume                     617.19(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    9210
_cell_measurement_theta_min      2.85
_cell_measurement_theta_max      28.38
_cell_measurement_wavelength     0.71076

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

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.246
_exptl_crystal_size_mid          0.033
_exptl_crystal_size_min          0.029
_exptl_crystal_density_diffrn    2.482
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             436

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

_exptl_absorpt_coefficient_mu    11.685
_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  0.373
_exptl_absorpt_correction_T_max  0.746
_shelx_estimated_absorpt_T_min   0.161
_shelx_estimated_absorpt_T_max   0.728

#----------------------------------------------------------------------------#
#                   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      0.084374
_diffrn_orient_matrix_ub_12      -0.013835
_diffrn_orient_matrix_ub_13      0.07193
_diffrn_orient_matrix_ub_21      -0.089536
_diffrn_orient_matrix_ub_22      0.061123
_diffrn_orient_matrix_ub_23      0.061356
_diffrn_orient_matrix_ub_31      -0.066211
_diffrn_orient_matrix_ub_32      -0.100258
_diffrn_orient_matrix_ub_33      0.027616
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0545
_diffrn_reflns_av_unetI/netI     0.0427
_diffrn_reflns_number            19780
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.006
_diffrn_reflns_theta_max         28.461
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.953
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.954
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.955
_reflns_Friedel_coverage         0.879
_reflns_number_total             2987
_reflns_number_gt                2617
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       'Bruker APEX3 software'
_computing_cell_refinement       'SAINT V8.38A integration software'
_computing_data_reduction        'Bruker APEX3 software'
_computing_structure_solution    'SHELXS-2013/2 (Sheldrick, 2013)'
_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)+(0.0490P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         2987
_refine_ls_number_parameters     137
_refine_ls_number_restraints     1
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0369
_refine_ls_wR_factor_ref         0.0848
_refine_ls_wR_factor_gt          0.082
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Flack x determined using 1075 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.028(7)
_refine_diff_density_max         1.326
_refine_diff_density_min         -0.742
_refine_diff_density_rms         0.19

#----------------------------------------------------------------------------#
#                   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'
Zn Zn 0.2839 1.4301 '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'

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
Zn1 Zn 0.12133(12) 0.53084(11) 0.25008(8) 0.0265(2) Uani 1 1 d . . . . .
Br1 Br -0.00140(13) 0.27671(11) 0.30609(10) 0.0409(2) Uani 1 1 d . . . . .
Br2 Br 0.20619(13) 0.52946(11) 0.03074(8) 0.0363(2) Uani 1 1 d . . . . .
Br3 Br -0.10956(12) 0.72386(12) 0.29240(9) 0.0390(2) Uani 1 1 d . . . . .
C1 C 0.4653(10) 0.5110(9) 0.4048(7) 0.0232(15) Uani 1 1 d . . . . .
C2 C 0.5810(9) 0.5431(9) 0.5334(7) 0.0192(13) Uani 1 1 d . . . . .
H2 H 0.622705 0.653427 0.535399 0.023 Uiso 1 1 calc R U . . .
C3 C 0.4605(10) 0.5140(11) 0.6463(7) 0.0271(16) Uani 1 1 d . . . . .
H3A H 0.362669 0.593354 0.642077 0.032 Uiso 1 1 calc R U . . .
H3B H 0.400471 0.411793 0.633011 0.032 Uiso 1 1 calc R U . . .
C4 C 0.5596(10) 0.5170(9) 0.7805(7) 0.0207(13) Uani 1 1 d . . . . .
C5 C 0.6208(12) 0.3983(11) 0.8626(10) 0.035(2) Uani 1 1 d . . . . .
H5 H 0.606442 0.290644 0.846043 0.042 Uiso 1 1 calc R U . . .
C6 C 0.7032(13) 0.6185(12) 0.9633(10) 0.038(2) Uani 1 1 d . . . . .
H6 H 0.754836 0.689461 1.026128 0.045 Uiso 1 1 calc R U . . .
N1 N 0.7477(8) 0.4362(8) 0.5427(6) 0.0249(14) Uani 1 1 d . . . . .
H1A H 0.836574 0.476483 0.599522 0.037 Uiso 1 1 calc R U . . .
H1B H 0.790496 0.427511 0.463806 0.037 Uiso 1 1 calc R U . . .
H1C H 0.715151 0.341196 0.570308 0.037 Uiso 1 1 calc R U . . .
N2 N 0.6116(10) 0.6544(9) 0.8464(7) 0.0295(15) Uani 1 1 d . . . . .
H2N H 0.589043 0.748524 0.817219 0.035 Uiso 1 1 calc R U . . .
N3 N 0.7055(12) 0.4635(11) 0.9715(9) 0.046(2) Uani 1 1 d . . . . .
H3N H 0.75486 0.411013 1.038108 0.055 Uiso 1 1 calc R U . . .
O1 O 0.3326(8) 0.6060(7) 0.3774(6) 0.0299(12) Uani 1 1 d . . . . .
O2 O 0.4984(8) 0.3917(7) 0.3406(6) 0.0342(14) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   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
Zn1 O1 2.009(5) . ?
Zn1 Br2 2.3709(12) . ?
Zn1 Br3 2.3949(12) . ?
Zn1 Br1 2.4116(14) . ?
C1 O2 1.238(9) . ?
C1 O1 1.259(9) . ?
C1 C2 1.511(9) . ?
C2 N1 1.497(9) . ?
C2 C3 1.523(10) . ?
C2 H2 0.98 . ?
C3 C4 1.484(10) . ?
C3 H3A 0.97 . ?
C3 H3B 0.97 . ?
C4 C5 1.354(11) . ?
C4 N2 1.377(10) . ?
C5 N3 1.336(13) . ?
C5 H5 0.93 . ?
C6 N3 1.314(13) . ?
C6 N2 1.343(12) . ?
C6 H6 0.93 . ?
N1 H1A 0.89 . ?
N1 H1B 0.89 . ?
N1 H1C 0.89 . ?
N2 H2N 0.86 . ?
N3 H3N 0.86 . ?

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
O1 Zn1 Br2 111.53(18) . . ?
O1 Zn1 Br3 99.40(17) . . ?
Br2 Zn1 Br3 114.54(5) . . ?
O1 Zn1 Br1 113.58(18) . . ?
Br2 Zn1 Br1 110.49(5) . . ?
Br3 Zn1 Br1 106.89(5) . . ?
O2 C1 O1 125.5(7) . . ?
O2 C1 C2 119.2(7) . . ?
O1 C1 C2 115.1(6) . . ?
N1 C2 C1 108.7(6) . . ?
N1 C2 C3 111.2(6) . . ?
C1 C2 C3 108.7(6) . . ?
N1 C2 H2 109.4 . . ?
C1 C2 H2 109.4 . . ?
C3 C2 H2 109.4 . . ?
C4 C3 C2 115.8(6) . . ?
C4 C3 H3A 108.3 . . ?
C2 C3 H3A 108.3 . . ?
C4 C3 H3B 108.3 . . ?
C2 C3 H3B 108.3 . . ?
H3A C3 H3B 107.4 . . ?
C5 C4 N2 105.4(7) . . ?
C5 C4 C3 131.2(8) . . ?
N2 C4 C3 123.4(7) . . ?
N3 C5 C4 107.8(8) . . ?
N3 C5 H5 126.1 . . ?
C4 C5 H5 126.1 . . ?
N3 C6 N2 106.5(9) . . ?
N3 C6 H6 126.7 . . ?
N2 C6 H6 126.7 . . ?
C2 N1 H1A 109.5 . . ?
C2 N1 H1B 109.5 . . ?
H1A N1 H1B 109.5 . . ?
C2 N1 H1C 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C6 N2 C4 109.3(7) . . ?
C6 N2 H2N 125.3 . . ?
C4 N2 H2N 125.3 . . ?
C6 N3 C5 110.9(9) . . ?
C6 N3 H3N 124.6 . . ?
C5 N3 H3N 124.6 . . ?
C1 O1 Zn1 117.0(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
N2 H2N O2 0.86 2.07 2.830(9) 147.8 2_656 yes
N1 H1C O1 0.89 2.1 2.981(9) 172.5 2_646 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_D-CdCl
_database_code_depnum_ccdc_archive 'CCDC 2094364'
loop_
_audit_author_name
_audit_author_address
'Kang Min Ok'
;Sogang University
South Korea
;
_audit_update_record             
;
2021-07-05 deposited with the CCDC.	2021-08-20 downloaded from the CCDC.
;

_audit_creation_date             2021-02-16T14:10:40-00:00
_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         'C12 H20 Cd2 Cl6 N6 O4'
_chemical_formula_sum            'C12 H20 Cd2 Cl6 N6 O4'
_chemical_formula_weight         749.86
_chemical_absolute_configuration rm

#----------------------------------------------------------------------------#
#                   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      1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'

_cell_length_a                   7.2590(5)
_cell_length_b                   8.3140(5)
_cell_length_c                   10.3712(6)
_cell_angle_alpha                107.6460(10)
_cell_angle_beta                 96.894(2)
_cell_angle_gamma                95.746(2)
_cell_volume                     585.96(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9886
_cell_measurement_theta_min      2.6
_cell_measurement_theta_max      28.32
_cell_measurement_wavelength     0.71076

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

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.217
_exptl_crystal_size_mid          0.107
_exptl_crystal_size_min          0.082
_exptl_crystal_density_diffrn    2.125
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             364

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

_exptl_absorpt_coefficient_mu    2.53
_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  0.635
_exptl_absorpt_correction_T_max  0.746
_shelx_estimated_absorpt_T_min   0.61
_shelx_estimated_absorpt_T_max   0.819

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

_diffrn_source                   'sealed x-ray tube'
_diffrn_ambient_temperature      298(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      0.06993
_diffrn_orient_matrix_ub_12      0.012555
_diffrn_orient_matrix_ub_13      -0.07461
_diffrn_orient_matrix_ub_21      -0.007953
_diffrn_orient_matrix_ub_22      0.12497
_diffrn_orient_matrix_ub_23      0.029526
_diffrn_orient_matrix_ub_31      0.12129
_diffrn_orient_matrix_ub_32      0.022234
_diffrn_orient_matrix_ub_33      0.063745
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.024
_diffrn_reflns_av_unetI/netI     0.0269
_diffrn_reflns_number            15603
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.856
_diffrn_reflns_theta_max         28.329
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.99
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.984
_reflns_Friedel_coverage         0.987
_reflns_number_total             5775
_reflns_number_gt                5569
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       'Bruker APEX3 software'
_computing_cell_refinement       'SAINT V8.40A integration software'
_computing_data_reduction        'Bruker APEX3 software'
_computing_structure_solution    'SHELXS-2013/2 (Sheldrick, 2013)'
_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)+(0.0217P)²+0.1523P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5775
_refine_ls_number_parameters     273
_refine_ls_number_restraints     3
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0201
_refine_ls_R_factor_gt           0.0185
_refine_ls_wR_factor_ref         0.0463
_refine_ls_wR_factor_gt          0.0452
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Flack x determined using 2678 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.009(10)
_refine_diff_density_max         0.505
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.061

#----------------------------------------------------------------------------#
#                   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'
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 0.95751(3) 0.42800(3) 0.79809(2) 0.02864(8) Uani 1 1 d . . . . .
Cd2 Cd 1.07940(3) 0.59065(3) 1.20133(2) 0.02880(8) Uani 1 1 d . . . . .
Cl1 Cl 1.08992(16) 0.68498(15) 0.74593(11) 0.0384(2) Uani 1 1 d . . . . .
Cl2 Cl 1.03566(18) 0.13849(15) 0.69489(12) 0.0387(2) Uani 1 1 d . . . . .
Cl3 Cl 0.78009(16) 0.44530(17) 0.99402(12) 0.0325(3) Uani 1 1 d . . . . .
Cl4 Cl 0.91057(16) 0.84500(14) 1.27809(10) 0.0336(2) Uani 1 1 d . . . . .
Cl5 Cl 1.26286(17) 0.53204(17) 1.00701(12) 0.0323(3) Uani 1 1 d . . . . .
Cl6 Cl 1.02332(18) 0.37612(19) 1.31636(16) 0.0497(3) Uani 1 1 d . . . . .
C1 C 0.5732(7) 0.2830(6) 0.6038(5) 0.0251(9) Uani 1 1 d . . . . .
C2 C 0.4447(6) 0.2479(6) 0.4655(5) 0.0238(9) Uani 1 1 d . . . . .
H2 H 0.402199 0.354359 0.460592 0.029 Uiso 1 1 calc R U . . .
C3 C 0.5599(6) 0.1831(6) 0.3510(5) 0.0286(9) Uani 1 1 d . . . . .
H3A H 0.660335 0.27312 0.358146 0.034 Uiso 1 1 calc R U . . .
H3B H 0.617051 0.087859 0.364906 0.034 Uiso 1 1 calc R U . . .
C4 C 0.4503(7) 0.1273(6) 0.2093(5) 0.0265(10) Uani 1 1 d . . . . .
C5 C 0.3786(7) -0.0328(7) 0.1264(5) 0.0367(11) Uani 1 1 d . . . . .
H5 H 0.386834 -0.133323 0.147323 0.044 Uiso 1 1 calc R U . . .
C6 C 0.3106(8) 0.1415(8) 0.0138(6) 0.0407(13) Uani 1 1 d . . . . .
H6 H 0.264302 0.184017 -0.054886 0.049 Uiso 1 1 calc R U . . .
C7 C 1.4741(7) 0.6940(6) 1.3859(5) 0.0251(9) Uani 1 1 d . . . . .
C8 C 1.6034(6) 0.7870(6) 1.5226(5) 0.0245(9) Uani 1 1 d . . . . .
H8 H 1.644972 0.904843 1.527542 0.029 Uiso 1 1 calc R U . . .
C9 C 1.4911(6) 0.7863(6) 1.6385(5) 0.0301(10) Uani 1 1 d . . . . .
H9A H 1.392391 0.855934 1.634504 0.036 Uiso 1 1 calc R U . . .
H9B H 1.431231 0.670522 1.621551 0.036 Uiso 1 1 calc R U . . .
C10 C 1.6001(7) 0.8490(7) 1.7803(5) 0.0283(10) Uani 1 1 d . . . . .
C11 C 1.6410(8) 0.7611(7) 1.8679(5) 0.0338(11) Uani 1 1 d . . . . .
H11 H 1.606082 0.645063 1.851316 0.041 Uiso 1 1 calc R U . . .
C12 C 1.7638(8) 1.0288(8) 1.9722(5) 0.0368(12) Uani 1 1 d . . . . .
H12 H 1.826551 1.128464 2.037646 0.044 Uiso 1 1 calc R U . . .
N1 N 0.2788(5) 0.1201(5) 0.4522(3) 0.0276(7) Uani 1 1 d . . . . .
H1A H 0.189174 0.125841 0.3879 0.041 Uiso 1 1 calc R U . . .
H1B H 0.236376 0.141914 0.531887 0.041 Uiso 1 1 calc R U . . .
H1C H 0.31166 0.016008 0.428888 0.041 Uiso 1 1 calc R U . . .
N2 N 0.4067(7) 0.2340(6) 0.1357(4) 0.0345(10) Uani 1 1 d . . . . .
H2N H 0.436732 0.343048 0.163768 0.041 Uiso 1 1 calc R U . . .
N3 N 0.2920(7) -0.0188(6) 0.0067(5) 0.0407(11) Uani 1 1 d . . . . .
H3N H 0.234432 -0.102438 -0.062463 0.049 Uiso 1 1 calc R U . . .
N4 N 1.7681(5) 0.6956(5) 1.5284(4) 0.0342(8) Uani 1 1 d . . . . .
H4A H 1.811215 0.673404 1.448954 0.051 Uiso 1 1 calc R U . . .
H4C H 1.734304 0.598193 1.544076 0.051 Uiso 1 1 calc R U . . .
H4B H 1.857641 0.760398 1.595646 0.051 Uiso 1 1 calc R U . . .
N5 N 1.6775(6) 1.0140(6) 1.8471(4) 0.0335(9) Uani 1 1 d . . . . .
H5N H 1.671591 1.096538 1.813701 0.04 Uiso 1 1 calc R U . . .
N6 N 1.7432(7) 0.8747(6) 1.9854(5) 0.0371(10) Uani 1 1 d . . . . .
H6N H 1.787263 0.8499 2.056673 0.045 Uiso 1 1 calc R U . . .
O1 O 0.6993(4) 0.4109(4) 0.6354(3) 0.0331(6) Uani 1 1 d . . . . .
O2 O 0.5477(4) 0.1810(4) 0.6679(3) 0.0365(7) Uani 1 1 d . . . . .
O3 O 1.3389(4) 0.7703(4) 1.3563(3) 0.0319(6) Uani 1 1 d . . . . .
O4 O 1.5042(5) 0.5511(4) 1.3207(3) 0.0382(7) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   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 O1 2.329(3) . ?
Cd1 Cl2 2.4735(12) . ?
Cd1 Cl1 2.4891(11) . ?
Cd1 Cl3 2.5093(13) . ?
Cd1 Cl5 2.7718(12) . ?
Cd2 O3 2.370(3) . ?
Cd2 Cl6 2.4559(12) . ?
Cd2 Cl5 2.5003(13) . ?
Cd2 Cl4 2.5179(11) . ?
Cd2 Cl3 2.7534(12) . ?
C1 O2 1.239(6) . ?
C1 O1 1.264(6) . ?
C1 C2 1.544(6) . ?
C2 N1 1.488(6) . ?
C2 C3 1.530(7) . ?
C2 H2 0.98 . ?
C3 C4 1.497(6) . ?
C3 H3A 0.97 . ?
C3 H3B 0.97 . ?
C4 C5 1.357(7) . ?
C4 N2 1.371(7) . ?
C5 N3 1.366(7) . ?
C5 H5 0.93 . ?
C6 N3 1.305(8) . ?
C6 N2 1.329(7) . ?
C6 H6 0.93 . ?
C7 O4 1.231(6) . ?
C7 O3 1.277(6) . ?
C7 C8 1.536(7) . ?
C8 N4 1.484(6) . ?
C8 C9 1.532(6) . ?
C8 H8 0.98 . ?
C9 C10 1.495(7) . ?
C9 H9A 0.97 . ?
C9 H9B 0.97 . ?
C10 C11 1.352(7) . ?
C10 N5 1.361(7) . ?
C11 N6 1.369(7) . ?
C11 H11 0.93 . ?
C12 N6 1.325(8) . ?
C12 N5 1.335(6) . ?
C12 H12 0.93 . ?
N1 H1A 0.89 . ?
N1 H1B 0.89 . ?
N1 H1C 0.89 . ?
N2 H2N 0.86 . ?
N3 H3N 0.86 . ?
N4 H4A 0.89 . ?
N4 H4C 0.89 . ?
N4 H4B 0.89 . ?
N5 H5N 0.86 . ?
N6 H6N 0.86 . ?

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
O1 Cd1 Cl2 97.60(9) . . ?
O1 Cd1 Cl1 86.40(8) . . ?
Cl2 Cd1 Cl1 124.07(4) . . ?
O1 Cd1 Cl3 96.56(8) . . ?
Cl2 Cd1 Cl3 112.20(4) . . ?
Cl1 Cd1 Cl3 122.75(4) . . ?
O1 Cd1 Cl5 166.18(8) . . ?
Cl2 Cd1 Cl5 95.52(4) . . ?
Cl1 Cd1 Cl5 82.66(4) . . ?
Cl3 Cd1 Cl5 82.41(4) . . ?
O3 Cd2 Cl6 99.69(8) . . ?
O3 Cd2 Cl5 92.10(8) . . ?
Cl6 Cd2 Cl5 119.91(5) . . ?
O3 Cd2 Cl4 84.42(8) . . ?
Cl6 Cd2 Cl4 114.62(5) . . ?
Cl5 Cd2 Cl4 125.13(4) . . ?
O3 Cd2 Cl3 166.04(8) . . ?
Cl6 Cd2 Cl3 94.09(5) . . ?
Cl5 Cd2 Cl3 82.94(4) . . ?
Cl4 Cd2 Cl3 87.78(4) . . ?
Cd1 Cl3 Cd2 96.93(4) . . ?
Cd2 Cl5 Cd1 96.67(4) . . ?
O2 C1 O1 127.4(4) . . ?
O2 C1 C2 117.6(4) . . ?
O1 C1 C2 114.9(4) . . ?
N1 C2 C3 110.9(4) . . ?
N1 C2 C1 110.4(4) . . ?
C3 C2 C1 107.9(4) . . ?
N1 C2 H2 109.2 . . ?
C3 C2 H2 109.2 . . ?
C1 C2 H2 109.2 . . ?
C4 C3 C2 114.6(4) . . ?
C4 C3 H3A 108.6 . . ?
C2 C3 H3A 108.6 . . ?
C4 C3 H3B 108.6 . . ?
C2 C3 H3B 108.6 . . ?
H3A C3 H3B 107.6 . . ?
C5 C4 N2 106.0(4) . . ?
C5 C4 C3 129.0(5) . . ?
N2 C4 C3 125.0(4) . . ?
C4 C5 N3 107.2(5) . . ?
C4 C5 H5 126.4 . . ?
N3 C5 H5 126.4 . . ?
N3 C6 N2 108.7(5) . . ?
N3 C6 H6 125.7 . . ?
N2 C6 H6 125.7 . . ?
O4 C7 O3 126.9(4) . . ?
O4 C7 C8 117.4(4) . . ?
O3 C7 C8 115.6(4) . . ?
N4 C8 C9 111.9(4) . . ?
N4 C8 C7 107.9(4) . . ?
C9 C8 C7 107.9(4) . . ?
N4 C8 H8 109.7 . . ?
C9 C8 H8 109.7 . . ?
C7 C8 H8 109.7 . . ?
C10 C9 C8 116.0(4) . . ?
C10 C9 H9A 108.3 . . ?
C8 C9 H9A 108.3 . . ?
C10 C9 H9B 108.3 . . ?
C8 C9 H9B 108.3 . . ?
H9A C9 H9B 107.4 . . ?
C11 C10 N5 106.3(4) . . ?
C11 C10 C9 129.1(5) . . ?
N5 C10 C9 124.6(5) . . ?
C10 C11 N6 107.3(5) . . ?
C10 C11 H11 126.4 . . ?
N6 C11 H11 126.4 . . ?
N6 C12 N5 107.1(5) . . ?
N6 C12 H12 126.4 . . ?
N5 C12 H12 126.4 . . ?
C2 N1 H1A 109.5 . . ?
C2 N1 H1B 109.5 . . ?
H1A N1 H1B 109.5 . . ?
C2 N1 H1C 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C6 N2 C4 108.9(5) . . ?
C6 N2 H2N 125.5 . . ?
C4 N2 H2N 125.5 . . ?
C6 N3 C5 109.2(4) . . ?
C6 N3 H3N 125.4 . . ?
C5 N3 H3N 125.4 . . ?
C8 N4 H4A 109.5 . . ?
C8 N4 H4C 109.5 . . ?
H4A N4 H4C 109.5 . . ?
C8 N4 H4B 109.5 . . ?
H4A N4 H4B 109.5 . . ?
H4C N4 H4B 109.5 . . ?
C12 N5 C10 110.0(5) . . ?
C12 N5 H5N 125 . . ?
C10 N5 H5N 125 . . ?
C12 N6 C11 109.3(5) . . ?
C12 N6 H6N 125.3 . . ?
C11 N6 H6N 125.3 . . ?
C1 O1 Cd1 118.2(3) . . ?
C7 O3 Cd2 115.0(3) . . ?

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
N2 H2N O4 0.86 1.95 2.714(5) 146.9 1_454 yes
N1 H1C O3 0.89 1.99 2.870(5) 169.6 1_444 yes
N5 H5N O2 0.86 2.01 2.771(5) 147.3 1_666 yes
N4 H4C O1 0.89 2.06 2.928(5) 163.4 1_656 yes

