# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3-1_auto
_database_code_depnum_ccdc_archive 'CCDC 2418027'
loop_
_audit_author_name
_audit_author_address
'Zhenghuan Lin'
;Fujian Normal University
China
;
_audit_update_record             
;
2025-01-19 deposited with the CCDC.	2025-04-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C6 H18 Cd0.50 Cl4 N3'
_chemical_formula_weight         330.23

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.9703(2)
_cell_length_b                   10.9517(2)
_cell_length_c                   12.0652(3)
_cell_angle_alpha                90
_cell_angle_beta                 108.645(2)
_cell_angle_gamma                90
_cell_volume                     1248.28(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    301(2)
_cell_measurement_reflns_used    6752
_cell_measurement_theta_min      3.8650
_cell_measurement_theta_max      74.7190

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.757
_exptl_crystal_F_000             668
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    14.990
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      301(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            7152
_diffrn_reflns_av_unetI/netI     0.0429
_diffrn_reflns_av_R_equivalents  0.0756
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         4.681
_diffrn_reflns_theta_max         74.826
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             2484
_reflns_number_gt                2385
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1058P)²+0.3338P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0080(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2484
_refine_ls_number_parameters     126
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0491
_refine_ls_wR_factor_ref         0.1396
_refine_ls_wR_factor_gt          0.1382
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.000000 0.500000 0.500000 0.0203(2) Uani 1 2 d S . P . .
Cl5 Cl 0.61454(7) 0.07576(6) 0.35164(6) 0.0290(3) Uani 1 1 d . . . . .
Cl2 Cl -0.27102(10) 0.50132(5) 0.38361(9) 0.0252(3) Uani 1 1 d . . . . .
Cl3 Cl 0.04203(11) 0.48670(8) 0.29262(9) 0.0337(3) Uani 1 1 d . . . . .
Cl4 Cl 0.00132(8) 0.73745(10) 0.48435(9) 0.0460(3) Uani 1 1 d . . . . .
N006 N 0.4703(2) 0.25815(19) 0.46294(19) 0.0157(4) Uani 1 1 d . . . . .
H006 H 0.514543 0.198036 0.425407 0.019 Uiso 1 1 calc R U . . .
N7 N 0.1901(3) 0.2260(2) 0.2980(2) 0.0256(6) Uani 1 1 d . . . . .
H7A H 0.137143 0.277779 0.322903 0.031 Uiso 1 1 calc R U . . .
H7B H 0.134230 0.188417 0.234629 0.031 Uiso 1 1 calc R U . . .
N8 N 0.7911(3) 0.2596(3) 0.7367(2) 0.0329(6) Uani 1 1 d . . . . .
H8A H 0.845716 0.307381 0.709489 0.040 Uiso 1 1 calc R U . . .
H8B H 0.842915 0.199044 0.778284 0.040 Uiso 1 1 calc R U . . .
H8C H 0.754164 0.303218 0.782035 0.040 Uiso 1 1 calc R U . . .
C009 C 0.3566(3) 0.1945(2) 0.4965(2) 0.0231(6) Uani 1 1 d . . . . .
H00A H 0.306995 0.253007 0.529576 0.028 Uiso 1 1 calc R U . . .
H00B H 0.398592 0.133331 0.555521 0.028 Uiso 1 1 calc R U . . .
C00A C 0.3016(3) 0.2953(3) 0.2668(2) 0.0238(6) Uani 1 1 d . . . . .
H00C H 0.257584 0.357877 0.209855 0.029 Uiso 1 1 calc R U . . .
H00D H 0.352876 0.240447 0.231744 0.029 Uiso 1 1 calc R U . . .
C00B C 0.5840(3) 0.3097(2) 0.5662(2) 0.0203(5) Uani 1 1 d . . . . .
H00E H 0.540969 0.355137 0.615028 0.024 Uiso 1 1 calc R U . . .
H00F H 0.642400 0.365610 0.539166 0.024 Uiso 1 1 calc R U . . .
C00C C 0.2530(3) 0.1341(2) 0.3906(2) 0.0264(6) Uani 1 1 d . . . . .
H00G H 0.301520 0.071978 0.360568 0.032 Uiso 1 1 calc R U . . .
H00H H 0.178531 0.094760 0.413189 0.032 Uiso 1 1 calc R U . . .
C00D C 0.4035(3) 0.3542(2) 0.3742(2) 0.0187(5) Uani 1 1 d . . . . .
H00I H 0.476187 0.397894 0.352780 0.022 Uiso 1 1 calc R U . . .
H00J H 0.353310 0.412279 0.407139 0.022 Uiso 1 1 calc R U . . .
C00E C 0.6759(3) 0.2083(3) 0.6376(3) 0.0305(7) Uani 1 1 d . . . . .
H00K H 0.618207 0.154143 0.667112 0.037 Uiso 1 1 calc R U . . .
H00L H 0.716166 0.160974 0.588027 0.037 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 Cl4 2.6076(10) 3_566 ?
Cd1 Cl4 2.6076(10) . ?
Cd1 Cl2 2.6168(10) 3_566 ?
Cd1 Cl2 2.6168(9) . ?
Cd1 Cl3 2.6698(9) . ?
Cd1 Cl3 2.6698(9) 3_566 ?
N006 C009 1.493(3) . ?
N006 C00D 1.497(3) . ?
N006 C00B 1.501(3) . ?
N006 H006 0.9800 . ?
N7 C00C 1.485(4) . ?
N7 C00A 1.490(4) . ?
N7 H7A 0.8900 . ?
N7 H7B 0.8900 . ?
N8 C00E 1.479(4) . ?
N8 H8A 0.8900 . ?
N8 H8B 0.8900 . ?
N8 H8C 0.8900 . ?
C009 C00C 1.514(4) . ?
C009 H00A 0.9700 . ?
C009 H00B 0.9700 . ?
C00A C00D 1.511(4) . ?
C00A H00C 0.9700 . ?
C00A H00D 0.9700 . ?
C00B C00E 1.520(4) . ?
C00B H00E 0.9700 . ?
C00B H00F 0.9700 . ?
C00C H00G 0.9700 . ?
C00C H00H 0.9700 . ?
C00D H00I 0.9700 . ?
C00D H00J 0.9700 . ?
C00E H00K 0.9700 . ?
C00E H00L 0.9700 . ?

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 Cl4 180.0 3_566 . ?
Cl4 Cd1 Cl2 89.076(19) 3_566 3_566 ?
Cl4 Cd1 Cl2 90.924(19) . 3_566 ?
Cl4 Cd1 Cl2 90.924(19) 3_566 . ?
Cl4 Cd1 Cl2 89.076(19) . . ?
Cl2 Cd1 Cl2 180.0 3_566 . ?
Cl4 Cd1 Cl3 91.11(3) 3_566 . ?
Cl4 Cd1 Cl3 88.89(3) . . ?
Cl2 Cd1 Cl3 93.33(3) 3_566 . ?
Cl2 Cd1 Cl3 86.67(3) . . ?
Cl4 Cd1 Cl3 88.89(3) 3_566 3_566 ?
Cl4 Cd1 Cl3 91.11(3) . 3_566 ?
Cl2 Cd1 Cl3 86.67(3) 3_566 3_566 ?
Cl2 Cd1 Cl3 93.33(3) . 3_566 ?
Cl3 Cd1 Cl3 180.0 . 3_566 ?
C009 N006 C00D 108.60(19) . . ?
C009 N006 C00B 112.8(2) . . ?
C00D N006 C00B 112.02(19) . . ?
C009 N006 H006 107.7 . . ?
C00D N006 H006 107.7 . . ?
C00B N006 H006 107.7 . . ?
C00C N7 C00A 111.4(2) . . ?
C00C N7 H7A 109.3 . . ?
C00A N7 H7A 109.3 . . ?
C00C N7 H7B 109.3 . . ?
C00A N7 H7B 109.3 . . ?
H7A N7 H7B 108.0 . . ?
C00E N8 H8A 109.5 . . ?
C00E N8 H8B 109.5 . . ?
H8A N8 H8B 109.5 . . ?
C00E N8 H8C 109.5 . . ?
H8A N8 H8C 109.5 . . ?
H8B N8 H8C 109.5 . . ?
N006 C009 C00C 110.4(2) . . ?
N006 C009 H00A 109.6 . . ?
C00C C009 H00A 109.6 . . ?
N006 C009 H00B 109.6 . . ?
C00C C009 H00B 109.6 . . ?
H00A C009 H00B 108.1 . . ?
N7 C00A C00D 110.6(2) . . ?
N7 C00A H00C 109.5 . . ?
C00D C00A H00C 109.5 . . ?
N7 C00A H00D 109.5 . . ?
C00D C00A H00D 109.5 . . ?
H00C C00A H00D 108.1 . . ?
N006 C00B C00E 110.7(2) . . ?
N006 C00B H00E 109.5 . . ?
C00E C00B H00E 109.5 . . ?
N006 C00B H00F 109.5 . . ?
C00E C00B H00F 109.5 . . ?
H00E C00B H00F 108.1 . . ?
N7 C00C C009 110.4(2) . . ?
N7 C00C H00G 109.6 . . ?
C009 C00C H00G 109.6 . . ?
N7 C00C H00H 109.6 . . ?
C009 C00C H00H 109.6 . . ?
H00G C00C H00H 108.1 . . ?
N006 C00D C00A 109.7(2) . . ?
N006 C00D H00I 109.7 . . ?
C00A C00D H00I 109.7 . . ?
N006 C00D H00J 109.7 . . ?
C00A C00D H00J 109.7 . . ?
H00I C00D H00J 108.2 . . ?
N8 C00E C00B 110.6(2) . . ?
N8 C00E H00K 109.5 . . ?
C00B C00E H00K 109.5 . . ?
N8 C00E H00L 109.5 . . ?
C00B C00E H00L 109.5 . . ?
H00K C00E H00L 108.1 . . ?

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
C00D N006 C009 C00C 60.7(3) . . . . ?
C00B N006 C009 C00C -174.5(2) . . . . ?
C00C N7 C00A C00D -55.7(3) . . . . ?
C009 N006 C00B C00E 72.5(3) . . . . ?
C00D N006 C00B C00E -164.6(2) . . . . ?
C00A N7 C00C C009 55.0(3) . . . . ?
N006 C009 C00C N7 -57.9(3) . . . . ?
C009 N006 C00D C00A -60.8(3) . . . . ?
C00B N006 C00D C00A 173.9(2) . . . . ?
N7 C00A C00D N006 58.5(3) . . . . ?
N006 C00B C00E N8 177.9(2) . . . . ?

_refine_diff_density_max         1.154
_refine_diff_density_min         -1.776
_refine_diff_density_rms         0.189



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1-4_auto
_database_code_depnum_ccdc_archive 'CCDC 2418028'
loop_
_audit_author_name
_audit_author_address
'Zhenghuan Lin'
;Fujian Normal University
China
;
_audit_update_record             
;
2025-01-19 deposited with the CCDC.	2025-04-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C6 H24 Cd2 Cl7 N3 O3'
_chemical_formula_weight         659.23

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.1796(2)
_cell_length_b                   9.7022(3)
_cell_length_c                   12.9682(3)
_cell_angle_alpha                83.346(2)
_cell_angle_beta                 72.142(2)
_cell_angle_gamma                66.040(2)
_cell_volume                     1004.55(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    302(2)
_cell_measurement_reflns_used    10124
_cell_measurement_theta_min      3.5630
_cell_measurement_theta_max      74.8300

_exptl_crystal_description       plate
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.179
_exptl_crystal_F_000             640
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    25.617
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      302(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11140
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.581
_diffrn_reflns_theta_max         75.428
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             3979
_reflns_number_gt                3825
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1059P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3979
_refine_ls_number_parameters     198
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0465
_refine_ls_wR_factor_ref         0.1304
_refine_ls_wR_factor_gt          0.1293
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd01 Cd 0.46338(3) 0.65973(3) 0.39666(2) 0.02077(14) Uani 1 1 d . . . . .
Cd02 Cd 0.46465(3) 0.66272(3) 0.09242(2) 0.02388(14) Uani 1 1 d . . . . .
Cl03 Cl 0.30351(11) 0.49608(11) 0.50614(7) 0.0239(2) Uani 1 1 d . . . . .
Cl04 Cl 0.31641(11) 0.86396(11) 0.54307(7) 0.0250(2) Uani 1 1 d . . . . .
Cl05 Cl 0.65089(13) 0.82557(12) 0.31416(7) 0.0295(2) Uani 1 1 d . . . . .
Cl06 Cl 0.61432(13) 0.48071(12) 0.22658(7) 0.0308(2) Uani 1 1 d . . . . .
Cl07 Cl 0.24446(12) 0.79272(12) 0.28007(7) 0.0297(2) Uani 1 1 d . . . . .
Cl08 Cl 0.29339(12) 0.51541(12) 0.07030(7) 0.0287(2) Uani 1 1 d . . . . .
Cl09 Cl 0.34076(14) 0.88912(13) -0.02064(9) 0.0354(3) Uani 1 1 d . . . . .
O00A O 0.6444(4) 0.7823(4) 0.0848(2) 0.0357(7) Uani 1 1 d . . . . .
H00S H 0.659604 0.779802 0.147056 0.054 Uiso 1 1 d R U . . .
H00T H 0.597089 0.876508 0.072942 0.054 Uiso 1 1 d R U . . .
O00B O -0.0413(4) -0.1060(4) 0.1495(3) 0.0372(7) Uani 1 1 d G . . . .
H00U H -0.130236 -0.107647 0.194206 0.056 Uiso 1 1 d G U . . .
H00V H 0.035643 -0.164970 0.176277 0.056 Uiso 1 1 d G U . . .
N00C N 0.1029(4) 0.2352(4) 0.2970(2) 0.0204(6) Uani 1 1 d . . . . .
H00C H 0.061545 0.345542 0.298667 0.024 Uiso 1 1 calc R U . . .
N00D N -0.0755(5) 0.2010(5) 0.0790(3) 0.0343(8) Uani 1 1 d . . . . .
H00A H -0.043237 0.205717 0.007015 0.041 Uiso 1 1 calc R U . . .
H00B H -0.181601 0.263159 0.103951 0.041 Uiso 1 1 calc R U . . .
H00D H -0.064302 0.107054 0.098673 0.041 Uiso 1 1 calc R U . . .
N00E N 0.3379(5) 0.1707(5) 0.4196(3) 0.0300(8) Uani 1 1 d . . . . .
H00E H 0.387202 0.202422 0.455557 0.036 Uiso 1 1 calc R U . . .
H00F H 0.378170 0.070428 0.422021 0.036 Uiso 1 1 calc R U . . .
O00F O 0.0080(5) 0.5383(4) 0.2929(4) 0.0560(12) Uani 1 1 d G . . . .
H00W H 0.066636 0.580070 0.248119 0.084 Uiso 1 1 d G U . . .
H00X H -0.094483 0.593318 0.302117 0.084 Uiso 1 1 d G U . . .
C00G C 0.3765(5) 0.2190(6) 0.3056(4) 0.0306(9) Uani 1 1 d . . . . .
H00G H 0.495623 0.173145 0.272021 0.037 Uiso 1 1 calc R U . . .
H00H H 0.342720 0.327623 0.303258 0.037 Uiso 1 1 calc R U . . .
C00H C 0.0694(5) 0.1806(5) 0.4115(3) 0.0239(8) Uani 1 1 d . . . . .
H00I H 0.110687 0.071397 0.411803 0.029 Uiso 1 1 calc R U . . .
H00J H -0.049512 0.220187 0.446463 0.029 Uiso 1 1 calc R U . . .
C00I C 0.1545(6) 0.2323(5) 0.4733(3) 0.0304(9) Uani 1 1 d . . . . .
H00K H 0.111011 0.341663 0.474776 0.036 Uiso 1 1 calc R U . . .
H00L H 0.132418 0.197363 0.547389 0.036 Uiso 1 1 calc R U . . .
C00J C 0.2874(5) 0.1739(5) 0.2424(3) 0.0272(8) Uani 1 1 d . . . . .
H00M H 0.308605 0.212641 0.169310 0.033 Uiso 1 1 calc R U . . .
H00N H 0.330093 0.064778 0.237713 0.033 Uiso 1 1 calc R U . . .
C00K C 0.0083(5) 0.1921(5) 0.2401(3) 0.0256(8) Uani 1 1 d . . . . .
H00O H -0.108823 0.233967 0.279879 0.031 Uiso 1 1 calc R U . . .
H00P H 0.045472 0.083140 0.240496 0.031 Uiso 1 1 calc R U . . .
C00L C 0.0286(6) 0.2458(6) 0.1243(3) 0.0335(10) Uani 1 1 d . . . . .
H00Q H -0.006339 0.354526 0.122107 0.040 Uiso 1 1 calc R U . . .
H00R H 0.144307 0.200451 0.082102 0.040 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd01 Cl04 2.5457(9) . ?
Cd01 Cl03 2.6042(9) . ?
Cd01 Cl06 2.6193(9) . ?
Cd01 Cl03 2.6530(9) 2_666 ?
Cd01 Cl07 2.7008(10) . ?
Cd01 Cl05 2.7236(10) . ?
Cd02 O00A 2.347(3) . ?
Cd02 Cl09 2.5526(10) . ?
Cd02 Cl08 2.6063(10) . ?
Cd02 Cl06 2.6108(10) . ?
Cd02 Cl07 2.6874(9) . ?
Cd02 Cl08 2.6881(9) 2_665 ?
O00A H00S 0.8561 . ?
O00A H00T 0.8562 . ?
O00B H00U 0.8497 . ?
O00B H00V 0.8503 . ?
N00C C00K 1.494(5) . ?
N00C C00H 1.500(5) . ?
N00C C00J 1.506(5) . ?
N00C H00C 0.9800 . ?
N00D C00L 1.479(6) . ?
N00D H00A 0.8900 . ?
N00D H00B 0.8900 . ?
N00D H00D 0.8900 . ?
N00E C00G 1.478(6) . ?
N00E C00I 1.495(6) . ?
N00E H00E 0.8900 . ?
N00E H00F 0.8900 . ?
O00F H00W 0.8498 . ?
O00F H00X 0.8499 . ?
C00G C00J 1.523(6) . ?
C00G H00G 0.9700 . ?
C00G H00H 0.9700 . ?
C00H C00I 1.516(6) . ?
C00H H00I 0.9700 . ?
C00H H00J 0.9700 . ?
C00I H00K 0.9700 . ?
C00I H00L 0.9700 . ?
C00J H00M 0.9700 . ?
C00J H00N 0.9700 . ?
C00K C00L 1.513(5) . ?
C00K H00O 0.9700 . ?
C00K H00P 0.9700 . ?
C00L H00Q 0.9700 . ?
C00L H00R 0.9700 . ?

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
Cl04 Cd01 Cl03 92.13(3) . . ?
Cl04 Cd01 Cl06 171.90(3) . . ?
Cl03 Cd01 Cl06 94.62(3) . . ?
Cl04 Cd01 Cl03 92.19(3) . 2_666 ?
Cl03 Cd01 Cl03 86.23(3) . 2_666 ?
Cl06 Cd01 Cl03 92.71(3) . 2_666 ?
Cl04 Cd01 Cl07 94.46(3) . . ?
Cl03 Cd01 Cl07 93.45(3) . . ?
Cl06 Cd01 Cl07 80.69(3) . . ?
Cl03 Cd01 Cl07 173.35(3) 2_666 . ?
Cl04 Cd01 Cl05 82.61(3) . . ?
Cl03 Cd01 Cl05 169.59(3) . . ?
Cl06 Cd01 Cl05 91.39(4) . . ?
Cl03 Cd01 Cl05 85.00(3) 2_666 . ?
Cl07 Cd01 Cl05 95.91(3) . . ?
O00A Cd02 Cl09 82.10(9) . . ?
O00A Cd02 Cl08 171.08(8) . . ?
Cl09 Cd02 Cl08 96.01(3) . . ?
O00A Cd02 Cl06 84.35(9) . . ?
Cl09 Cd02 Cl06 164.86(4) . . ?
Cl08 Cd02 Cl06 98.40(4) . . ?
O00A Cd02 Cl07 95.58(8) . . ?
Cl09 Cd02 Cl07 93.50(3) . . ?
Cl08 Cd02 Cl07 93.24(3) . . ?
Cl06 Cd02 Cl07 81.10(3) . . ?
O00A Cd02 Cl08 86.76(9) . 2_665 ?
Cl09 Cd02 Cl08 98.00(3) . 2_665 ?
Cl08 Cd02 Cl08 84.87(3) . 2_665 ?
Cl06 Cd02 Cl08 87.92(3) . 2_665 ?
Cl07 Cd02 Cl08 168.47(3) . 2_665 ?
Cd01 Cl03 Cd01 93.77(3) . 2_666 ?
Cd02 Cl06 Cd01 97.72(3) . . ?
Cd02 Cl07 Cd01 93.94(3) . . ?
Cd02 Cl08 Cd02 95.13(3) . 2_665 ?
Cd02 O00A H00S 109.9 . . ?
Cd02 O00A H00T 109.5 . . ?
H00S O00A H00T 104.2 . . ?
H00U O00B H00V 104.5 . . ?
C00K N00C C00H 108.8(3) . . ?
C00K N00C C00J 113.2(3) . . ?
C00H N00C C00J 109.9(3) . . ?
C00K N00C H00C 108.3 . . ?
C00H N00C H00C 108.3 . . ?
C00J N00C H00C 108.3 . . ?
C00L N00D H00A 109.5 . . ?
C00L N00D H00B 109.5 . . ?
H00A N00D H00B 109.5 . . ?
C00L N00D H00D 109.5 . . ?
H00A N00D H00D 109.5 . . ?
H00B N00D H00D 109.5 . . ?
C00G N00E C00I 111.4(3) . . ?
C00G N00E H00E 109.4 . . ?
C00I N00E H00E 109.4 . . ?
C00G N00E H00F 109.4 . . ?
C00I N00E H00F 109.4 . . ?
H00E N00E H00F 108.0 . . ?
H00W O00F H00X 109.5 . . ?
N00E C00G C00J 111.1(3) . . ?
N00E C00G H00G 109.4 . . ?
C00J C00G H00G 109.4 . . ?
N00E C00G H00H 109.4 . . ?
C00J C00G H00H 109.4 . . ?
H00G C00G H00H 108.0 . . ?
N00C C00H C00I 109.8(3) . . ?
N00C C00H H00I 109.7 . . ?
C00I C00H H00I 109.7 . . ?
N00C C00H H00J 109.7 . . ?
C00I C00H H00J 109.7 . . ?
H00I C00H H00J 108.2 . . ?
N00E C00I C00H 109.7(3) . . ?
N00E C00I H00K 109.7 . . ?
C00H C00I H00K 109.7 . . ?
N00E C00I H00L 109.7 . . ?
C00H C00I H00L 109.7 . . ?
H00K C00I H00L 108.2 . . ?
N00C C00J C00G 110.5(3) . . ?
N00C C00J H00M 109.5 . . ?
C00G C00J H00M 109.5 . . ?
N00C C00J H00N 109.5 . . ?
C00G C00J H00N 109.5 . . ?
H00M C00J H00N 108.1 . . ?
N00C C00K C00L 113.5(3) . . ?
N00C C00K H00O 108.9 . . ?
C00L C00K H00O 108.9 . . ?
N00C C00K H00P 108.9 . . ?
C00L C00K H00P 108.9 . . ?
H00O C00K H00P 107.7 . . ?
N00D C00L C00K 108.0(4) . . ?
N00D C00L H00Q 110.1 . . ?
C00K C00L H00Q 110.1 . . ?
N00D C00L H00R 110.1 . . ?
C00K C00L H00R 110.1 . . ?
H00Q C00L H00R 108.4 . . ?

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
C00I N00E C00G C00J -56.2(5) . . . . ?
C00K N00C C00H C00I -176.1(3) . . . . ?
C00J N00C C00H C00I 59.5(4) . . . . ?
C00G N00E C00I C00H 58.2(5) . . . . ?
N00C C00H C00I N00E -59.6(4) . . . . ?
C00K N00C C00J C00G -178.8(3) . . . . ?
C00H N00C C00J C00G -57.0(4) . . . . ?
N00E C00G C00J N00C 55.4(5) . . . . ?
C00H N00C C00K C00L 178.2(4) . . . . ?
C00J N00C C00K C00L -59.3(5) . . . . ?
N00C C00K C00L N00D -177.9(4) . . . . ?

_refine_diff_density_max         1.772
_refine_diff_density_min         -1.826
_refine_diff_density_rms         0.263



