# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2018

####################################################################### 
# 
# 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_zt-2
_database_code_depnum_ccdc_archive 'CCDC 1812787'
_audit_update_record             
;
2018-07-07 deposited with the CCDC.
2018-07-30 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         ?
_chemical_formula_sum            'C3 H10 Cd Cl3 N O'
_chemical_formula_weight         294.87

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'
O O 0.0106 0.0060 '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           57
_space_group_name_H-M_alt        'P b c m'
_space_group_name_Hall           '-P 2c 2b'

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

_cell_length_a                   9.3456(19)
_cell_length_b                   14.974(3)
_cell_length_c                   6.7563(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     945.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1300
_cell_measurement_theta_min      3.487
_cell_measurement_theta_max      27.472

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.071
_exptl_crystal_F_000             568
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    3.091
_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      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku, SCXmini'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6058
_diffrn_reflns_av_unetI/netI     0.0569
_diffrn_reflns_av_R_equivalents  0.0798
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         3.487
_diffrn_reflns_theta_max         27.472
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             1168
_reflns_number_gt                934
_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    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.1117P)²+8.4444P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1168
_refine_ls_number_parameters     42
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0962
_refine_ls_R_factor_gt           0.0814
_refine_ls_wR_factor_ref         0.2365
_refine_ls_wR_factor_gt          0.2234
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.087
_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 0.71756(12) 0.7500 0.0000 0.0476(5) Uani 1 2 d S T P . .
Cl1 Cl 0.5255(4) 0.8162(3) -0.2500 0.0600(10) Uani 1 2 d S T P . .
Cl2 Cl 0.7217(5) 0.8853(3) 0.2500 0.0625(11) Uani 1 2 d S T P . .
Cl3 Cl 0.9030(4) 0.6789(3) 0.2500 0.0595(10) Uani 1 2 d S T P . .
N1 N 0.770(3) 0.4051(17) 0.2500 0.223(10) Uani 1 2 d DS T P . .
O1 O 0.754(3) 0.3074(16) 0.2500 0.223(10) Uani 1 2 d DS T P . .
C1 C 0.638(4) 0.457(2) 0.2500 0.223(10) Uani 1 2 d DS T P . .
H1A H 0.5566 0.4173 0.2500 0.334 Uiso 1 2 d R U P . .
H1B H 0.6348 0.4937 0.3660 0.334 Uiso 0.5 1 d R U P . .
H1C H 0.6348 0.4937 0.1340 0.334 Uiso 0.5 1 d R U P . .
C2 C 0.896(4) 0.466(2) 0.2500 0.223(10) Uani 1 2 d DS T P . .
H2A H 0.9772 0.4267 0.2500 0.334 Uiso 1 2 d R U P . .
H2B H 0.8991 0.5032 0.1340 0.334 Uiso 0.5 1 d R U P . .
H2C H 0.8991 0.5032 0.3660 0.334 Uiso 0.5 1 d R U P . .
C3 C 0.882(5) 0.398(3) 0.098(8) 0.223(10) Uani 0.5 1 d D . P . .
H3A H 0.9634 0.3618 0.1316 0.334 Uiso 0.5 1 d R U P . .
H3B H 0.8251 0.3672 0.0008 0.334 Uiso 0.5 1 d R U P . .
H3C H 0.9138 0.4538 0.0444 0.334 Uiso 0.5 1 d R U P . .
H3 H 0.659(4) 0.307(3) 0.2500 2(3) Uiso 1 2 d DS . 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 Cl2 2.638(3) 7_575 ?
Cd1 Cl2 2.638(3) . ?
Cd1 Cl3 2.643(3) 7_575 ?
Cd1 Cl3 2.643(3) . ?
Cd1 Cl1 2.657(3) 7_576 ?
Cd1 Cl1 2.657(3) . ?
Cd1 Cd1 3.3781(7) 6 ?
Cd1 Cd1 3.3781(7) 6_556 ?
Cl1 Cd1 2.657(3) 6 ?
Cl2 Cd1 2.638(3) 6_556 ?
Cl3 Cd1 2.643(3) 6_556 ?
N1 C1 1.46(3) . ?
N1 O1 1.47(2) . ?
N1 C3 1.47(3) 6_556 ?
N1 C3 1.47(3) . ?
N1 C2 1.49(3) . ?
O1 H3 0.89(2) . ?
C2 C3 1.46(5) 6_556 ?

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
Cl2 Cd1 Cl2 178.3(2) 7_575 . ?
Cl2 Cd1 Cl3 83.70(11) 7_575 7_575 ?
Cl2 Cd1 Cl3 95.19(11) . 7_575 ?
Cl2 Cd1 Cl3 95.19(11) 7_575 . ?
Cl2 Cd1 Cl3 83.70(11) . . ?
Cl3 Cd1 Cl3 98.09(16) 7_575 . ?
Cl2 Cd1 Cl1 97.50(12) 7_575 7_576 ?
Cl2 Cd1 Cl1 83.65(11) . 7_576 ?
Cl3 Cd1 Cl1 177.95(14) 7_575 7_576 ?
Cl3 Cd1 Cl1 83.48(11) . 7_576 ?
Cl2 Cd1 Cl1 83.65(11) 7_575 . ?
Cl2 Cd1 Cl1 97.50(12) . . ?
Cl3 Cd1 Cl1 83.48(11) 7_575 . ?
Cl3 Cd1 Cl1 177.95(14) . . ?
Cl1 Cd1 Cl1 94.98(15) 7_576 . ?
Cl2 Cd1 Cd1 50.18(6) 7_575 6 ?
Cl2 Cd1 Cd1 129.82(6) . 6 ?
Cl3 Cd1 Cd1 50.28(5) 7_575 6 ?
Cl3 Cd1 Cd1 129.71(5) . 6 ?
Cl1 Cd1 Cd1 129.48(5) 7_576 6 ?
Cl1 Cd1 Cd1 50.52(5) . 6 ?
Cl2 Cd1 Cd1 129.82(6) 7_575 6_556 ?
Cl2 Cd1 Cd1 50.18(6) . 6_556 ?
Cl3 Cd1 Cd1 129.71(5) 7_575 6_556 ?
Cl3 Cd1 Cd1 50.28(5) . 6_556 ?
Cl1 Cd1 Cd1 50.52(5) 7_576 6_556 ?
Cl1 Cd1 Cd1 129.48(5) . 6_556 ?
Cd1 Cd1 Cd1 180.0 6 6_556 ?
Cd1 Cl1 Cd1 78.95(10) . 6 ?
Cd1 Cl2 Cd1 79.64(11) . 6_556 ?
Cd1 Cl3 Cd1 79.43(10) 6_556 . ?
C1 N1 O1 116(3) . . ?
C1 N1 C3 130(3) . 6_556 ?
O1 N1 C3 90(3) . 6_556 ?
C1 N1 C3 130(3) . . ?
O1 N1 C3 90(3) . . ?
C3 N1 C3 89(5) 6_556 . ?
C1 N1 C2 110(3) . . ?
O1 N1 C2 133(3) . . ?
C3 N1 C2 59(2) 6_556 . ?
C3 N1 C2 59(2) . . ?
H3 O1 N1 96(2) . . ?
C3 C2 N1 59.8(16) 6_556 . ?

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
O1 H3 Cl1 0.89(2) 2.52(3) 3.20(3) 133(4) 5_665
C3 H3A Cl2 0.96 3.07 3.85(5) 139.3 3_745
C2 H2A Cl2 0.96 2.88 3.77(4) 154.4 3_745
C1 H1A Cl2 0.96 2.65 3.52(4) 152.5 3_645

_refine_diff_density_max         3.670
_refine_diff_density_min         -1.117
_refine_diff_density_rms         0.231



####################################################################### 
# 
# 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_new
_database_code_depnum_ccdc_archive 'CCDC 1812790'
_audit_update_record             
;
2018-07-07 deposited with the CCDC.
2018-07-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C3 H9 Cd Cl3 N O'
_chemical_formula_weight         293.86

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'
O O 0.0106 0.0060 '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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P m c n'

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

_cell_length_a                   9.737(8)
_cell_length_b                   13.925(12)
_cell_length_c                   6.765(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     917.2(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    1300
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      27.47

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.128
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             564
_exptl_absorpt_coefficient_mu    3.186
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku, SCXmini'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6202
_diffrn_reflns_av_R_equivalents  0.0770
_diffrn_reflns_av_sigmaI/netI    0.0585
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_theta_min         2.55
_diffrn_reflns_theta_max         27.47
_reflns_number_total             1101
_reflns_number_gt                981
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0785P)²+38.6204P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1101
_refine_ls_number_parameters     39
_refine_ls_number_restraints     27
_refine_ls_R_factor_all          0.0983
_refine_ls_R_factor_gt           0.0899
_refine_ls_wR_factor_ref         0.2589
_refine_ls_wR_factor_gt          0.2471
_refine_ls_goodness_of_fit_ref   1.350
_refine_ls_restrained_S_all      1.337
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.7500 0.24903(6) 1.04632(10) 0.01659(18) Uani 1 2 d SU . .
Cl1 Cl 0.7500 0.1075(2) 0.7959(4) 0.0229(6) Uani 1 2 d SU . .
Cl2 Cl 0.5699(2) 0.32616(17) 0.7955(3) 0.0322(5) Uani 1 1 d U . .
O1 O 0.2500 0.2182(8) 0.714(2) 0.059(2) Uani 1 2 d SU . .
H1F H 0.2500 0.2511 0.8420 0.088 Uiso 1 2 d SR . .
N1 N 0.2500 0.1187(9) 0.7459(18) 0.045(3) Uani 1 2 d SU . .
C1 C 0.3720(17) 0.0963(8) 0.8551(19) 0.059(2) Uani 1 1 d U . .
H1A H 0.3687 0.1280 0.9844 0.088 Uiso 1 1 d R . .
H1B H 0.4538 0.1177 0.7831 0.088 Uiso 1 1 d R . .
H1C H 0.3760 0.0265 0.8738 0.088 Uiso 1 1 d R . .
C2 C 0.2500 0.0741(13) 0.553(3) 0.059(2) Uani 1 2 d SU . .
H2A H 0.2500 0.0042 0.5712 0.088 Uiso 1 2 d SR . .
H2B H 0.3322 0.0932 0.4796 0.088 Uiso 0.50 1 d PR . .


_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 2.599(3) . ?
Cd1 Cl1 2.616(3) 2_655 ?
Cd1 Cl2 2.648(3) 8_566 ?
Cd1 Cl2 2.648(3) 2_655 ?
Cd1 Cl2 2.666(3) . ?
Cd1 Cl2 2.666(3) 7_755 ?
Cd1 Cd1 3.382(3) 2_655 ?
Cd1 Cd1 3.382(3) 2_654 ?
Cl1 Cd1 2.616(3) 2_654 ?
Cl2 Cd1 2.648(3) 2_654 ?
O1 N1 1.403(17) . ?
O1 H1F 0.9800 . ?
N1 C1 1.434(16) . ?
N1 C1 1.434(16) 7_655 ?
N1 C2 1.44(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9801 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?

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 179.52(10) . 2_655 ?
Cl1 Cd1 Cl2 96.60(9) . 8_566 ?
Cl1 Cd1 Cl2 83.75(8) 2_655 8_566 ?
Cl1 Cd1 Cl2 96.60(9) . 2_655 ?
Cl1 Cd1 Cl2 83.76(8) 2_655 2_655 ?
Cl2 Cd1 Cl2 82.93(12) 8_566 2_655 ?
Cl1 Cd1 Cl2 83.72(8) . . ?
Cl1 Cd1 Cl2 95.92(9) 2_655 . ?
Cl2 Cd1 Cl2 97.41(11) 8_566 . ?
Cl2 Cd1 Cl2 179.50(3) 2_655 . ?
Cl1 Cd1 Cl2 83.73(8) . 7_755 ?
Cl1 Cd1 Cl2 95.92(9) 2_655 7_755 ?
Cl2 Cd1 Cl2 179.50(3) 8_566 7_755 ?
Cl2 Cd1 Cl2 97.41(11) 2_655 7_755 ?
Cl2 Cd1 Cl2 82.24(12) . 7_755 ?
Cl1 Cd1 Cd1 131.13(8) . 2_655 ?
Cl1 Cd1 Cd1 49.35(7) 2_655 2_655 ?
Cl2 Cd1 Cd1 50.70(6) 8_566 2_655 ?
Cl2 Cd1 Cd1 50.70(6) 2_655 2_655 ?
Cl2 Cd1 Cd1 129.29(6) . 2_655 ?
Cl2 Cd1 Cd1 129.29(6) 7_755 2_655 ?
Cl1 Cd1 Cd1 49.78(7) . 2_654 ?
Cl1 Cd1 Cd1 129.74(8) 2_655 2_654 ?
Cl2 Cd1 Cd1 129.77(6) 8_566 2_654 ?
Cl2 Cd1 Cd1 129.77(6) 2_655 2_654 ?
Cl2 Cd1 Cd1 50.23(6) . 2_654 ?
Cl2 Cd1 Cd1 50.23(6) 7_755 2_654 ?
Cd1 Cd1 Cd1 179.09(6) 2_655 2_654 ?
Cd1 Cl1 Cd1 80.87(10) . 2_654 ?
Cd1 Cl2 Cd1 79.07(9) 2_654 . ?
N1 O1 H1F 109.0 . . ?
O1 N1 C1 107.1(8) . . ?
O1 N1 C1 107.1(8) . 7_655 ?
C1 N1 C1 111.9(14) . 7_655 ?
O1 N1 C2 106.7(12) . . ?
C1 N1 C2 111.8(8) . . ?
C1 N1 C2 111.8(8) 7_655 . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 110.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 108.4 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 H2A 108.4 . . ?
N1 C2 H2B 110.0 . . ?
H2A C2 H2B 109.5 . . ?

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
C2 H2B Cl2 0.98 2.86 3.831(11) 171.9 8_565
C2 H2A Cl1 0.98 2.93 3.460(18) 115.0 5_656
C1 H1B Cl1 0.98 2.89 3.705(17) 141.4 .
C1 H1A Cl2 0.98 2.95 3.709(14) 135.5 8_566
O1 H1F O1 0.98 2.55 3.496(7) 161.7 2
O1 H1F O1 0.98 2.55 3.496(7) 161.7 2
C1 H1A Cl2 0.98 2.95 3.709(14) 135.5 8_566
C1 H1B Cl1 0.98 2.89 3.705(17) 141.4 .
C2 H2A Cl1 0.98 2.93 3.460(18) 115.0 5_656
C2 H2B Cl2 0.98 2.86 3.831(11) 171.9 8_565

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         1.623
_refine_diff_density_min         -3.240
_refine_diff_density_rms         0.399
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1812788'
_audit_update_record             
;
2017-12-20 deposited with the CCDC.
2018-07-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C6 H20 Cd2 Cl6 N2 O2'
_chemical_formula_weight         589.74

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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   ?

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

_cell_length_a                   9.40(3)
_cell_length_b                   15.61(4)
_cell_length_c                   6.871(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1008(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    323(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.943
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             568
_exptl_absorpt_coefficient_mu    2.899
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      323(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            4145
_diffrn_reflns_av_R_equivalents  0.1151
_diffrn_reflns_av_sigmaI/netI    0.0482
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         2.17
_diffrn_reflns_theta_max         24.99
_reflns_number_total             935
_reflns_number_gt                804
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.6000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         935
_refine_ls_number_parameters     49
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.1247
_refine_ls_R_factor_gt           0.1039
_refine_ls_wR_factor_ref         0.3238
_refine_ls_wR_factor_gt          0.3100
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_restrained_S_all      1.244
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.7696(11) 0.2500 0.0000 0.083(6) Uani 1 2 d SU . .
Cl1 Cl 0.962(3) 0.1853(14) 0.2500 0.096(8) Uani 1 2 d SU . .
Cl2 Cl 0.577(3) 0.1858(17) 0.2500 0.110(9) Uani 1 2 d SU . .
Cl3 Cl 0.766(3) 0.3823(15) 0.2500 0.108(9) Uani 1 2 d SU . .
C1 C 0.28(2) 0.168(10) 0.7500 0.33(5) Uani 0.50 2 d SPDU . 1
H1A H 0.2807 0.1887 0.8815 0.500 Uiso 0.25 1 calc PR . 1
H1B H 0.1892 0.1863 0.6908 0.500 Uiso 0.25 1 calc PR . 1
H1C H 0.3555 0.1908 0.6777 0.500 Uiso 0.25 1 calc PR . 1
N1 N 0.284(7) 0.075(10) 0.7500 0.33(5) Uani 0.50 2 d SPDU . 1
O1 O 0.15(2) 0.02(2) 0.7500 0.33(5) Uani 0.50 2 d SPDU . 1
H1D H 0.1259 0.0179 0.8623 0.500 Uiso 0.25 1 calc PR . 1
C3 C 0.284(7) 0.075(10) 0.5290(12) 0.33(5) Uani 0.25 1 d PDU . 1
H3A H 0.2723 0.0174 0.4824 0.500 Uiso 0.25 1 calc PR . 1
H3B H 0.3722 0.0978 0.4824 0.500 Uiso 0.25 1 calc PR . 1
H3C H 0.2065 0.1096 0.4824 0.500 Uiso 0.25 1 calc PR . 1
C2 C 0.421(18) 0.032(11) 0.7500 0.33(5) Uani 0.50 2 d SPDU . 1
H2A H 0.4485 0.0193 0.8815 0.500 Uiso 0.25 1 calc PR . 1
H2B H 0.4908 0.0680 0.6905 0.500 Uiso 0.25 1 calc PR . 1
H2C H 0.4135 -0.0209 0.6780 0.500 Uiso 0.25 1 calc PR . 1
C1' C 0.292(18) 0.174(11) 0.7500 0.33(6) Uiso 0.50 2 d SPRDU . 2
H1A' H 0.2962 0.1943 0.8814 0.500 Uiso 0.25 1 calc PR . 2
H1B' H 0.2038 0.1905 0.6918 0.500 Uiso 0.25 1 calc PR . 2
H1C' H 0.3698 0.1973 0.6768 0.500 Uiso 0.25 1 calc PR . 2
N1' N 0.303(7) 0.081(11) 0.7500 0.33(6) Uiso 0.50 2 d SPDU . 2
O1' O 0.174(19) 0.03(2) 0.7500 0.33(6) Uiso 0.50 2 d SPDU . 2
H1D' H 0.1471 0.0214 0.8623 0.500 Uiso 0.25 1 calc PR . 2
C3' C 0.303(8) 0.081(11) 0.5290(12) 0.33(6) Uiso 0.25 1 d PDU . 2
H3A' H 0.2915 0.0229 0.4824 0.500 Uiso 0.25 1 calc PR . 2
H3B' H 0.3913 0.1034 0.4824 0.500 Uiso 0.25 1 calc PR . 2
H3C' H 0.2257 0.1152 0.4824 0.500 Uiso 0.25 1 calc PR . 2
C2' C 0.442(16) 0.040(10) 0.7500 0.33(6) Uiso 0.50 2 d SPDU . 2
H2A' H 0.4698 0.0272 0.8815 0.500 Uiso 0.25 1 calc PR . 2
H2B' H 0.5104 0.0772 0.6916 0.500 Uiso 0.25 1 calc PR . 2
H2C' H 0.4373 -0.0128 0.6769 0.500 Uiso 0.25 1 calc PR . 2


_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 2.686(19) . ?
Cd1 Cl3 2.686(19) 3 ?
Cd1 Cl1 2.693(17) . ?
Cd1 Cl1 2.693(17) 3 ?
Cd1 Cl2 2.687(18) 3 ?
Cd1 Cl2 2.687(18) . ?
Cd1 Cd1 3.435(9) 6 ?
Cd1 Cd1 3.435(9) 6_556 ?
Cl1 Cd1 2.693(17) 6_556 ?
Cl2 Cd1 2.687(18) 6_556 ?
Cl3 Cd1 2.686(19) 6_556 ?
C1 N1 1.456(9) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
N1 C2 1.456(9) . ?
N1 O1 1.456(9) . ?
N1 C3 1.519(9) 6_557 ?
N1 C3 1.519(9) . ?
O1 H1D 0.8200 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C1' N1' 1.456(9) . ?
C1' H1A' 0.9600 . ?
C1' H1B' 0.9600 . ?
C1' H1C' 0.9600 . ?
N1' O1' 1.456(9) . ?
N1' C2' 1.456(9) . ?
N1' C3' 1.519(9) 6_557 ?
N1' C3' 1.519(9) . ?
O1' H1D' 0.8200 . ?
C3' H3A' 0.9600 . ?
C3' H3B' 0.9600 . ?
C3' H3C' 0.9600 . ?
C2' H2A' 0.9600 . ?
C2' H2B' 0.9600 . ?
C2' H2C' 0.9600 . ?

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 178.6(12) . 3 ?
Cl3 Cd1 Cl1 83.6(6) . . ?
Cl3 Cd1 Cl1 97.3(6) 3 . ?
Cl3 Cd1 Cl1 97.3(6) . 3 ?
Cl3 Cd1 Cl1 83.6(6) 3 3 ?
Cl1 Cd1 Cl1 95.5(9) . 3 ?
Cl3 Cd1 Cl2 96.5(7) . 3 ?
Cl3 Cd1 Cl2 82.5(7) 3 3 ?
Cl1 Cd1 Cl2 179.9(4) . 3 ?
Cl1 Cd1 Cl2 84.5(7) 3 3 ?
Cl3 Cd1 Cl2 82.5(7) . . ?
Cl3 Cd1 Cl2 96.5(7) 3 . ?
Cl1 Cd1 Cl2 84.5(7) . . ?
Cl1 Cd1 Cl2 179.9(4) 3 . ?
Cl2 Cd1 Cl2 95.5(11) 3 . ?
Cl3 Cd1 Cd1 129.8(3) . 6 ?
Cl3 Cd1 Cd1 50.2(3) 3 6 ?
Cl1 Cd1 Cd1 129.6(3) . 6 ?
Cl1 Cd1 Cd1 50.4(3) 3 6 ?
Cl2 Cd1 Cd1 50.3(3) 3 6 ?
Cl2 Cd1 Cd1 129.7(3) . 6 ?
Cl3 Cd1 Cd1 50.2(3) . 6_556 ?
Cl3 Cd1 Cd1 129.8(3) 3 6_556 ?
Cl1 Cd1 Cd1 50.4(3) . 6_556 ?
Cl1 Cd1 Cd1 129.6(3) 3 6_556 ?
Cl2 Cd1 Cd1 129.7(3) 3 6_556 ?
Cl2 Cd1 Cd1 50.3(3) . 6_556 ?
Cd1 Cd1 Cd1 180.0(7) 6 6_556 ?
Cd1 Cl1 Cd1 79.3(6) . 6_556 ?
Cd1 Cl2 Cd1 79.5(6) 6_556 . ?
Cd1 Cl3 Cd1 79.5(7) . 6_556 ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 N1 C1 120.2(19) . . ?
C2 N1 O1 119.9(19) . . ?
C1 N1 O1 120(2) . . ?
C2 N1 C3 90.0(13) . 6_557 ?
C1 N1 C3 90.0(13) . 6_557 ?
O1 N1 C3 90.0(13) . 6_557 ?
C2 N1 C3 90.0(13) . . ?
C1 N1 C3 90.0(13) . . ?
O1 N1 C3 90.0(13) . . ?
C3 N1 C3 180(4) 6_557 . ?
N1 O1 H1D 109.5 . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1' C1' H1A' 109.5 . . ?
N1' C1' H1B' 109.5 . . ?
H1A' C1' H1B' 109.5 . . ?
N1' C1' H1C' 109.5 . . ?
H1A' C1' H1C' 109.5 . . ?
H1B' C1' H1C' 109.5 . . ?
O1' N1' C1' 120.1(19) . . ?
O1' N1' C2' 120(2) . . ?
C1' N1' C2' 120.0(19) . . ?
O1' N1' C3' 90.0(13) . 6_557 ?
C1' N1' C3' 90.0(13) . 6_557 ?
C2' N1' C3' 90.0(13) . 6_557 ?
O1' N1' C3' 90.0(13) . . ?
C1' N1' C3' 90.0(13) . . ?
C2' N1' C3' 90.0(13) . . ?
C3' N1' C3' 180(4) 6_557 . ?
N1' O1' H1D' 109.5 . . ?
N1' C3' H3A' 109.5 . . ?
N1' C3' H3B' 109.5 . . ?
H3A' C3' H3B' 109.5 . . ?
N1' C3' H3C' 109.5 . . ?
H3A' C3' H3C' 109.5 . . ?
H3B' C3' H3C' 109.5 . . ?
N1' C2' H2A' 109.5 . . ?
N1' C2' H2B' 109.5 . . ?
H2A' C2' H2B' 109.5 . . ?
N1' C2' H2C' 109.5 . . ?
H2A' C2' H2C' 109.5 . . ?
H2B' C2' H2C' 109.5 . . ?

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
Cl3 Cd1 Cl1 Cd1 42.0(7) . . . 6_556 ?
Cl3 Cd1 Cl1 Cd1 -136.9(6) 3 . . 6_556 ?
Cl1 Cd1 Cl1 Cd1 138.8(8) 3 . . 6_556 ?
Cl2 Cd1 Cl1 Cd1 -137(100) 3 . . 6_556 ?
Cl2 Cd1 Cl1 Cd1 -41.0(8) . . . 6_556 ?
Cd1 Cd1 Cl1 Cd1 180.000(2) 6 . . 6_556 ?
Cl3 Cd1 Cl2 Cd1 -43.2(7) . . . 6_556 ?
Cl3 Cd1 Cl2 Cd1 137.9(7) 3 . . 6_556 ?
Cl1 Cd1 Cl2 Cd1 41.1(8) . . . 6_556 ?
Cl1 Cd1 Cl2 Cd1 -43(100) 3 . . 6_556 ?
Cl2 Cd1 Cl2 Cd1 -139.1(10) 3 . . 6_556 ?
Cd1 Cd1 Cl2 Cd1 180.0 6 . . 6_556 ?
Cl3 Cd1 Cl3 Cd1 90.6(5) 3 . . 6_556 ?
Cl1 Cd1 Cl3 Cd1 -42.1(7) . . . 6_556 ?
Cl1 Cd1 Cl3 Cd1 -136.8(6) 3 . . 6_556 ?
Cl2 Cd1 Cl3 Cd1 137.9(7) 3 . . 6_556 ?
Cl2 Cd1 Cl3 Cd1 43.2(8) . . . 6_556 ?
Cd1 Cd1 Cl3 Cd1 180.000(2) 6 . . 6_556 ?

_diffrn_measured_fraction_theta_max 0.966
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 0.966
_refine_diff_density_max         3.148
_refine_diff_density_min         -2.558
_refine_diff_density_rms         0.394
