# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2020

####################################################################### 
# 
# 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_TMTB_CdCl3_373K
_database_code_depnum_ccdc_archive 'CCDC 2014498'
loop_
_audit_author_name
_audit_author_address
'Yu-Ling Liu'
;Nanchang university
China
;
_audit_update_record             
;
2020-07-07 deposited with the CCDC.	2020-12-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Cd Cl3, 3(C3), 6(C)'
_chemical_formula_sum            'C15 Cd Cl3'
_chemical_formula_weight         398.91

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      hexagonal
_space_group_IT_number           194
_space_group_name_H-M_alt        'P 63/m m c'
_space_group_name_Hall           '-P 6c 2c'

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

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

_cell_length_a                   10.1902(5)
_cell_length_b                   10.1902(5)
_cell_length_c                   6.8314(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     614.34(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    373(2)
_cell_measurement_reflns_used    1949
_cell_measurement_theta_min      3.7580
_cell_measurement_theta_max      27.8590

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.157
_exptl_crystal_F_000             378
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    2.405
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.262
_exptl_absorpt_correction_T_max  0.317
_exptl_absorpt_process_details   'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      373(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5401
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_av_R_equivalents  0.0760
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.308
_diffrn_reflns_theta_max         31.566
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.941
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             396
_reflns_number_gt                266
_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       'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.1174P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         396
_refine_ls_number_parameters     15
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0540
_refine_ls_wR_factor_ref         0.1765
_refine_ls_wR_factor_gt          0.1549
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.071
_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 1.0000 0.0000 0.0000 0.05878(9) Uani 1 12 d S T P . .
Cl1 Cl 0.88456(4) 0.11544(4) 0.2500 0.07900(17) Uani 1 4 d S T P . .
C1 C 0.6386(6) 0.2771(12) 0.7500 0.436(6) Uani 1 4 d S T P . .
C2 C 0.4832(17) 0.1356(9) 0.7500 0.436(6) Uani 1 2 d S T P . .
C3 C 0.6074(8) 0.2148(15) 1.0101(16) 0.436(6) Uani 1 2 d S T P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 Cl1 2.6587(5) 15_545 ?
Cd1 Cl1 2.6587(5) 3_765 ?
Cd1 Cl1 2.6587(5) . ?
Cd1 Cl1 2.6587(5) 14_665 ?
Cd1 Cl1 2.6587(5) 2_645 ?
Cd1 Cl1 2.6587(5) 13_755 ?
Cd1 Cd1 3.4157(3) 4_755 ?
Cd1 Cd1 3.4157(3) 4_754 ?
Cl1 Cd1 2.6587(5) 4_755 ?
C1 C1 0.859(18) 2_655 ?
C1 C1 0.860(18) 3_665 ?
C1 C2 1.517(14) 20_655 ?
C1 C2 1.517(14) . ?
C1 C3 1.860(12) 16_557 ?
C1 C3 1.860(12) . ?
C1 C2 2.039(8) 2_655 ?
C1 C2 2.039(8) 21 ?
C2 C2 1.73(4) 20_655 ?
C2 C1 2.039(8) 3_665 ?
C3 C3 1.81(2) 2_655 ?
C3 C3 1.81(2) 3_665 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Cd1 Cl1 180.0 15_545 3_765 ?
Cl1 Cd1 Cl1 96.833(14) 15_545 . ?
Cl1 Cd1 Cl1 83.167(14) 3_765 . ?
Cl1 Cd1 Cl1 83.169(14) 15_545 14_665 ?
Cl1 Cd1 Cl1 96.831(14) 3_765 14_665 ?
Cl1 Cd1 Cl1 96.833(14) . 14_665 ?
Cl1 Cd1 Cl1 96.831(14) 15_545 2_645 ?
Cl1 Cd1 Cl1 83.169(14) 3_765 2_645 ?
Cl1 Cd1 Cl1 83.167(14) . 2_645 ?
Cl1 Cd1 Cl1 180.0 14_665 2_645 ?
Cl1 Cd1 Cl1 83.168(14) 15_545 13_755 ?
Cl1 Cd1 Cl1 96.832(14) 3_765 13_755 ?
Cl1 Cd1 Cl1 180.0 . 13_755 ?
Cl1 Cd1 Cl1 83.168(14) 14_665 13_755 ?
Cl1 Cd1 Cl1 96.832(14) 2_645 13_755 ?
Cl1 Cd1 Cd1 129.969(9) 15_545 4_755 ?
Cl1 Cd1 Cd1 50.031(10) 3_765 4_755 ?
Cl1 Cd1 Cd1 50.031(10) . 4_755 ?
Cl1 Cd1 Cd1 129.969(10) 14_665 4_755 ?
Cl1 Cd1 Cd1 50.031(10) 2_645 4_755 ?
Cl1 Cd1 Cd1 129.968(10) 13_755 4_755 ?
Cl1 Cd1 Cd1 50.031(10) 15_545 4_754 ?
Cl1 Cd1 Cd1 129.969(10) 3_765 4_754 ?
Cl1 Cd1 Cd1 129.969(10) . 4_754 ?
Cl1 Cd1 Cd1 50.031(10) 14_665 4_754 ?
Cl1 Cd1 Cd1 129.969(10) 2_645 4_754 ?
Cl1 Cd1 Cd1 50.032(10) 13_755 4_754 ?
Cd1 Cd1 Cd1 180.0 4_755 4_754 ?
Cd1 Cl1 Cd1 79.938(19) 4_755 . ?
C1 C1 C1 60.0 2_655 3_665 ?
C1 C1 C2 115.4(7) 2_655 20_655 ?
C1 C1 C2 175.4(7) 3_665 20_655 ?
C1 C1 C2 175.4(7) 2_655 . ?
C1 C1 C2 115.4(7) 3_665 . ?
C2 C1 C2 69.3(13) 20_655 . ?
C1 C1 C3 104.8(4) 2_655 16_557 ?
C1 C1 C3 104.8(4) 3_665 16_557 ?
C2 C1 C3 75.9(5) 20_655 16_557 ?
C2 C1 C3 75.9(5) . 16_557 ?
C1 C1 C3 104.8(4) 2_655 . ?
C1 C1 C3 104.8(4) 3_665 . ?
C2 C1 C3 75.9(5) 20_655 . ?
C2 C1 C3 75.9(5) . . ?
C3 C1 C3 145.6(10) 16_557 . ?
C1 C1 C2 42.3(6) 2_655 2_655 ?
C1 C1 C2 102.3(6) 3_665 2_655 ?
C2 C1 C2 73.1(11) 20_655 2_655 ?
C2 C1 C2 142.4(5) . 2_655 ?
C3 C1 C2 95.17(18) 16_557 2_655 ?
C3 C1 C2 95.17(18) . 2_655 ?
C1 C1 C2 102.3(6) 2_655 21 ?
C1 C1 C2 42.3(6) 3_665 21 ?
C2 C1 C2 142.4(5) 20_655 21 ?
C2 C1 C2 73.1(11) . 21 ?
C3 C1 C2 95.17(19) 16_557 21 ?
C3 C1 C2 95.17(19) . 21 ?
C2 C1 C2 144.5(12) 2_655 21 ?
C1 C2 C2 55.4(7) . 20_655 ?
C1 C2 C1 22.4(5) . 3_665 ?
C2 C2 C1 77.7(6) 20_655 3_665 ?
C3 C3 C3 59.999(2) 2_655 3_665 ?
C3 C3 C1 75.2(4) 2_655 . ?
C3 C3 C1 75.2(4) 3_665 . ?

_refine_diff_density_max         0.755
_refine_diff_density_min         -0.677
_refine_diff_density_rms         0.154



_vrf_PLAT260_TMTB_CdCl3_373K     
;
PROBLEM: Large Average Ueq of Residue Including        C1      0.435 Check 
RESPONSE: This warning is caused by the highly disordered molecule at high temperature.
;
####################################################################### 
# 
# 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_TMTB_CdCl3_293K
_database_code_depnum_ccdc_archive 'CCDC 2014499'
loop_
_audit_author_name
_audit_author_address
'Yu-Ling Liu'
;Nanchang university
China
;
_audit_update_record             
;
2020-07-07 deposited with the CCDC.	2020-12-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Cd Cl3, C7 H18 N'
_chemical_formula_sum            'C7 H18 Cd Cl3 N'
_chemical_formula_weight         334.98

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

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

_cell_length_a                   16.9323(13)
_cell_length_b                   6.7865(4)
_cell_length_c                   10.5059(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1207.24(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2771
_cell_measurement_theta_min      3.7680
_cell_measurement_theta_max      28.5660

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.843
_exptl_crystal_F_000             664
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    2.427
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.564
_exptl_absorpt_correction_T_max  0.615
_exptl_absorpt_process_details   'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6621
_diffrn_reflns_av_unetI/netI     0.0641
_diffrn_reflns_av_R_equivalents  0.0602
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.090
_diffrn_reflns_theta_max         31.600
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.815
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.815
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.815
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             2170
_reflns_number_gt                1147
_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       'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0878P)²+0.5305P] 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         1768
_refine_ls_number_parameters     69
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0803
_refine_ls_R_factor_gt           0.0502
_refine_ls_wR_factor_ref         0.1646
_refine_ls_wR_factor_gt          0.1430
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.090
_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 0.0000 0.0000 1.0000 0.0329(2) Uani 1 2 d S . P . .
Cl1 Cl 0.12205(11) -0.2500 0.97938(16) 0.0417(4) Uani 1 2 d S T P . .
Cl2 Cl 0.04365(11) 0.2500 0.81827(14) 0.0380(4) Uani 1 2 d S T P . .
Cl3 Cl 0.07213(11) 0.2500 1.15061(14) 0.0390(4) Uani 1 2 d S T P . .
N1 N 0.8205(4) 0.2500 0.5790(6) 0.0588(18) Uani 1 2 d S TU P . .
C1 C 0.7340(5) 0.2500 0.5937(9) 0.067(2) Uani 1 2 d S TU P . .
H1A H 0.7121 0.3601 0.5485 0.101 Uiso 0.5 1 d R U P . .
H1B H 0.7128 0.1298 0.5598 0.101 Uiso 0.5 1 d R U P . .
H1C H 0.7206 0.2500 0.6823 0.101 Uiso 1 2 d R U P . .
C3 C 0.8518(6) 0.2500 0.4485(9) 0.076(3) Uani 1 2 d S TU P . .
C4 C 0.9368(7) 0.2500 0.4334(13) 0.105(4) Uani 1 2 d S TU P . .
H4A H 0.9601 0.3539 0.4827 0.157 Uiso 0.5 1 d R U P . .
H4B H 0.9581 0.1256 0.4600 0.157 Uiso 0.5 1 d R U P . .
H4C H 0.9482 0.2705 0.3449 0.157 Uiso 0.5 1 d R U P . .
C2 C 0.8524(7) 0.0790(19) 0.6513(10) 0.158(4) Uani 1 1 d . U . . .
H2A H 0.8226 -0.0370 0.6308 0.236 Uiso 1 1 calc R U . . .
H2B H 0.8485 0.1048 0.7410 0.236 Uiso 1 1 calc R U . . .
H2C H 0.9068 0.0590 0.6289 0.236 Uiso 1 1 calc R U . . .
C5 C 0.8139(8) 0.083(2) 0.3706(11) 0.171(5) Uani 1 1 d . U . . .
H5A H 0.8265 0.0994 0.2822 0.256 Uiso 1 1 calc R U . . .
H5B H 0.7576 0.0860 0.3815 0.256 Uiso 1 1 calc R U . . .
H5C H 0.8339 -0.0419 0.3997 0.256 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 Cl3 2.6217(12) 5_557 ?
Cd1 Cl3 2.6218(12) . ?
Cd1 Cl2 2.6589(12) . ?
Cd1 Cl2 2.6589(12) 5_557 ?
Cd1 Cl1 2.6826(15) . ?
Cd1 Cl1 2.6826(15) 5_557 ?
Cd1 Cd1 3.3932(2) 3_557 ?
Cd1 Cd1 3.3932(2) 3_547 ?
Cl1 Cd1 2.6826(15) 3_547 ?
Cl2 Cd1 2.6589(12) 3_557 ?
Cl3 Cd1 2.6218(12) 3_557 ?
N1 C3 1.470(12) . ?
N1 C1 1.473(11) . ?
N1 C2 1.489(10) 7_565 ?
N1 C2 1.489(10) . ?
C3 C4 1.446(15) . ?
C3 C5 1.541(12) 7_565 ?
C3 C5 1.541(12) . ?

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
Cl3 Cd1 Cl3 180.0 5_557 . ?
Cl3 Cd1 Cl2 96.26(4) 5_557 . ?
Cl3 Cd1 Cl2 83.74(4) . . ?
Cl3 Cd1 Cl2 83.74(4) 5_557 5_557 ?
Cl3 Cd1 Cl2 96.26(4) . 5_557 ?
Cl2 Cd1 Cl2 180.0 . 5_557 ?
Cl3 Cd1 Cl1 84.31(5) 5_557 . ?
Cl3 Cd1 Cl1 95.69(5) . . ?
Cl2 Cd1 Cl1 97.55(4) . . ?
Cl2 Cd1 Cl1 82.45(4) 5_557 . ?
Cl3 Cd1 Cl1 95.69(5) 5_557 5_557 ?
Cl3 Cd1 Cl1 84.31(5) . 5_557 ?
Cl2 Cd1 Cl1 82.45(4) . 5_557 ?
Cl2 Cd1 Cl1 97.55(4) 5_557 5_557 ?
Cl1 Cd1 Cl1 180.0 . 5_557 ?
Cl3 Cd1 Cd1 130.33(2) 5_557 3_557 ?
Cl3 Cd1 Cd1 49.67(2) . 3_557 ?
Cl2 Cd1 Cd1 50.35(2) . 3_557 ?
Cl2 Cd1 Cd1 129.65(2) 5_557 3_557 ?
Cl1 Cd1 Cd1 129.23(3) . 3_557 ?
Cl1 Cd1 Cd1 50.77(3) 5_557 3_557 ?
Cl3 Cd1 Cd1 49.67(2) 5_557 3_547 ?
Cl3 Cd1 Cd1 130.33(2) . 3_547 ?
Cl2 Cd1 Cd1 129.65(2) . 3_547 ?
Cl2 Cd1 Cd1 50.35(2) 5_557 3_547 ?
Cl1 Cd1 Cd1 50.77(3) . 3_547 ?
Cl1 Cd1 Cd1 129.23(3) 5_557 3_547 ?
Cd1 Cd1 Cd1 180.0 3_557 3_547 ?
Cd1 Cl1 Cd1 78.46(5) 3_547 . ?
Cd1 Cl2 Cd1 79.30(4) 3_557 . ?
Cd1 Cl3 Cd1 80.65(4) . 3_557 ?
C3 N1 C1 117.2(7) . . ?
C3 N1 C2 110.2(6) . 7_565 ?
C1 N1 C2 107.9(6) . 7_565 ?
C3 N1 C2 110.2(6) . . ?
C1 N1 C2 107.9(6) . . ?
C2 N1 C2 102.4(12) 7_565 . ?
C4 C3 N1 117.5(9) . . ?
C4 C3 C5 110.9(8) . 7_565 ?
N1 C3 C5 110.1(7) . 7_565 ?
C4 C3 C5 110.9(8) . . ?
N1 C3 C5 110.1(7) . . ?
C5 C3 C5 95.0(14) 7_565 . ?

_refine_diff_density_max         1.080
_refine_diff_density_min         -0.821
_refine_diff_density_rms         0.175



