# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 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_100k
_database_code_depnum_ccdc_archive 'CCDC 1827265'
_audit_update_record             
;
2018-03-03 deposited with the CCDC.
2018-09-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C6 H16 Cd Cl4 N2'
_chemical_formula_weight         370.41

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      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                   11.9475(7)
_cell_length_b                   7.2805(4)
_cell_length_c                   7.6597(5)
_cell_angle_alpha                90
_cell_angle_beta                 108.539(2)
_cell_angle_gamma                90
_cell_volume                     631.69(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6156
_cell_measurement_theta_min      3.60
_cell_measurement_theta_max      27.59

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.947
_exptl_crystal_F_000             364
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    2.536
_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_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7996
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.798
_diffrn_reflns_theta_max         27.595
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             1446
_reflns_number_gt                1425
_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-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0518P)²+2.0320P]
 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1446
_refine_ls_number_parameters     63
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0370
_refine_ls_wR_factor_ref         0.1074
_refine_ls_wR_factor_gt          0.0971
_refine_ls_goodness_of_fit_ref   1.197
_refine_ls_restrained_S_all      1.197
_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 0.5000 0.0000 0.5000 0.02257(18) Uani 1 2 d S . P . .
Cl1 Cl 0.28024(12) 0.06418(18) 0.42051(19) 0.0247(3) Uani 1 1 d . . . . .
Cl2 Cl 0.53405(12) 0.21373(18) 0.8011(2) 0.0251(3) Uani 1 1 d . . . . .
N1 N 0.2984(5) 0.4949(6) 0.3501(8) 0.0256(12) Uani 1 1 d . . . . .
H1A H 0.3537 0.5445 0.4496 0.038 Uiso 1 1 calc R U . . .
H1B H 0.3216 0.5090 0.2486 0.038 Uiso 1 1 calc R U . . .
H1C H 0.2902 0.3732 0.3702 0.038 Uiso 1 1 calc R U . . .
C1 C 0.1868(6) 0.5870(9) 0.3210(11) 0.0387(16) Uani 1 1 d . . . . .
H1 H 0.1830 0.7181 0.2808 0.046 Uiso 1 1 calc R U . . .
C2 C 0.0761(6) 0.4806(9) 0.2499(8) 0.0297(15) Uani 1 1 d . . . . .
H2A H 0.0059 0.5439 0.1670 0.036 Uiso 1 1 calc R U . . .
H2B H 0.0822 0.3485 0.2240 0.036 Uiso 1 1 calc R U . . .
C3 C 0.1212(9) 0.5417(19) 0.4427(12) 0.076(4) Uani 1 1 d . . . . .
H3A H 0.0784 0.6423 0.4812 0.092 Uiso 1 1 calc R U . . .
H3B H 0.1546 0.4473 0.5381 0.092 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 Cl1 2.5428(14) 3_656 ?
Cd1 Cl1 2.5429(14) . ?
Cd1 Cl2 2.6878(14) 4_565 ?
Cd1 Cl2 2.6878(14) 2_646 ?
Cd1 Cl2 2.7036(14) . ?
Cd1 Cl2 2.7036(14) 3_656 ?
Cl2 Cd1 2.6878(14) 2_656 ?
N1 C1 1.446(8) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N1 H1C 0.9100 . ?
C1 C3 1.433(13) . ?
C1 C2 1.478(10) . ?
C1 H1 1.0000 . ?
C2 C3 1.470(11) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?

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 180.000(19) 3_656 . ?
Cl1 Cd1 Cl2 86.98(4) 3_656 4_565 ?
Cl1 Cd1 Cl2 93.02(4) . 4_565 ?
Cl1 Cd1 Cl2 93.02(4) 3_656 2_646 ?
Cl1 Cd1 Cl2 86.98(4) . 2_646 ?
Cl2 Cd1 Cl2 180.0 4_565 2_646 ?
Cl1 Cd1 Cl2 92.16(4) 3_656 . ?
Cl1 Cd1 Cl2 87.84(4) . . ?
Cl2 Cd1 Cl2 91.627(13) 4_565 . ?
Cl2 Cd1 Cl2 88.373(13) 2_646 . ?
Cl1 Cd1 Cl2 87.84(4) 3_656 3_656 ?
Cl1 Cd1 Cl2 92.16(4) . 3_656 ?
Cl2 Cd1 Cl2 88.373(13) 4_565 3_656 ?
Cl2 Cd1 Cl2 91.627(13) 2_646 3_656 ?
Cl2 Cd1 Cl2 180.0 . 3_656 ?
Cd1 Cl2 Cd1 157.07(6) 2_656 . ?
C1 N1 H1A 109.5 . . ?
C1 N1 H1B 109.5 . . ?
H1A N1 H1B 109.5 . . ?
C1 N1 H1C 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C3 C1 N1 117.5(7) . . ?
C3 C1 C2 60.6(6) . . ?
N1 C1 C2 119.2(5) . . ?
C3 C1 H1 116.1 . . ?
N1 C1 H1 116.1 . . ?
C2 C1 H1 116.1 . . ?
C3 C2 C1 58.2(6) . . ?
C3 C2 H2A 118.0 . . ?
C1 C2 H2A 118.0 . . ?
C3 C2 H2B 118.0 . . ?
C1 C2 H2B 118.0 . . ?
H2A C2 H2B 115.1 . . ?
C1 C3 C2 61.2(5) . . ?
C1 C3 H3A 117.6 . . ?
C2 C3 H3A 117.6 . . ?
C1 C3 H3B 117.6 . . ?
C2 C3 H3B 117.6 . . ?
H3A C3 H3B 114.8 . . ?

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
N1 H1A Cl2 0.91 2.31 3.207(6) 168.7 2_656
N1 H1B Cl1 0.91 2.46 3.256(5) 146.2 4_565
N1 H1B Cl2 0.91 2.76 3.365(5) 125.1 3_666
N1 H1C Cl1 0.91 2.29 3.201(5) 176.7 .
C1 H1 Cl1 1.00 2.84 3.655(6) 139.4 1_565
C3 H3B Cl1 0.99 2.84 3.630(9) 137.7 4_566
N1 H1A Cl2 0.91 2.31 3.207(6) 168.7 2_656
N1 H1B Cl1 0.91 2.46 3.256(5) 146.2 4_565
N1 H1B Cl2 0.91 2.76 3.365(5) 125.1 3_666
N1 H1C Cl1 0.91 2.29 3.201(5) 176.7 .
C1 H1 Cl1 1.00 2.84 3.655(6) 139.4 1_565
C3 H3B Cl1 0.99 2.84 3.630(9) 137.7 4_566

_refine_diff_density_max         1.418
_refine_diff_density_min         -1.005
_refine_diff_density_rms         0.161

_shelxl_version_number           2013-2



####################################################################### 
# 
# 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_280k
_database_code_depnum_ccdc_archive 'CCDC 1827266'
_audit_update_record             
;
2018-03-13 deposited with the CCDC.
2018-09-04 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C6 H16 Cd Cl4 N2'
_chemical_formula_weight         370.41

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           64
_space_group_name_H-M_alt        'C m c a'
_space_group_name_Hall           '-C 2bc 2'

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

_cell_length_a                   7.5746(7)
_cell_length_b                   22.852(2)
_cell_length_c                   7.5728(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1310.8(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    280(2)
_cell_measurement_reflns_used    1939
_cell_measurement_theta_min      3.57
_cell_measurement_theta_max      27.34

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.877
_exptl_crystal_F_000             728
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    2.444
_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_special_details           
;
 ?
;

_diffrn_ambient_temperature      280(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3665
_diffrn_reflns_av_unetI/netI     0.0317
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         3.227
_diffrn_reflns_theta_max         27.536
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             808
_reflns_number_gt                613
_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-2013 (Sheldrick, 2013)'
_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)+(0.1014P)²+15.9966P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         808
_refine_ls_number_parameters     45
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0790
_refine_ls_R_factor_gt           0.0635
_refine_ls_wR_factor_ref         0.1925
_refine_ls_wR_factor_gt          0.1791
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.108
_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 0.5000 0.5000 0.5000 0.0384(4) Uani 1 4 d S T P . .
Cl1 Cl 0.7500 0.48873(19) 0.7500 0.0784(12) Uani 1 2 d S T P . .
Cl2 Cl 0.5000 0.39197(19) 0.4547(6) 0.111(2) Uani 1 2 d S T P . .
N1 N 1.0000 0.4075(6) 0.4790(15) 0.087(5) Uani 1 2 d DS TU P . .
H1A H 1.0581 0.4280 0.5605 0.130 Uiso 0.5 1 calc R U P . .
H1B H 0.8893 0.4203 0.4722 0.130 Uiso 0.5 1 calc R U P . .
H1C H 1.0527 0.4120 0.3748 0.130 Uiso 0.5 1 calc R U P . .
C1 C 1.0000 0.3473(6) 0.526(3) 0.175(11) Uani 1 2 d DS TU P . .
H1 H 0.8930 0.3581 0.5913 0.209 Uiso 0.5 1 d R U P . .
C3 C 0.8947(7) 0.2989(9) 0.457(3) 0.194(13) Uani 0.5 1 d D U P . .
H3A H 0.9852 0.2835 0.3527 0.233 Uiso 0.5 1 d R U P . .
H3B H 0.7667 0.3074 0.4540 0.4(4) Uiso 0.5 1 d R . P . .
C2 C 1.0000 0.2909(9) 0.617(3) 0.235(14) Uani 1 2 d DS TU P . .
H2A H 0.9265 0.2842 0.7201 0.282 Uiso 0.5 1 d R U P . .
H2B H 1.1098 0.2691 0.6154 0.282 Uiso 0.5 1 d R U 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 2.492(4) . ?
Cd1 Cl2 2.493(4) 9_666 ?
Cd1 Cl1 2.6901(5) 9_666 ?
Cd1 Cl1 2.6901(5) 14_457 ?
Cd1 Cl1 2.6901(5) 6_654 ?
Cd1 Cl1 2.6901(5) . ?
Cl1 Cd1 2.6901(5) 6_655 ?
N1 C1 1.422(9) . ?
C1 C3 1.459(11) . ?
C1 C3 1.459(11) 11_755 ?
C1 C2 1.460(9) . ?
C3 C2 1.461(11) . ?
C3 C3 1.595(10) 11_755 ?
C2 C3 1.461(11) 11_755 ?

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 180.0 . 9_666 ?
Cl2 Cd1 Cl1 89.88(11) . 9_666 ?
Cl2 Cd1 Cl1 90.12(11) 9_666 9_666 ?
Cl2 Cd1 Cl1 90.12(11) . 14_457 ?
Cl2 Cd1 Cl1 89.88(11) 9_666 14_457 ?
Cl1 Cd1 Cl1 90.51(2) 9_666 14_457 ?
Cl2 Cd1 Cl1 89.88(11) . 6_654 ?
Cl2 Cd1 Cl1 90.12(11) 9_666 6_654 ?
Cl1 Cd1 Cl1 89.489(19) 9_666 6_654 ?
Cl1 Cd1 Cl1 180.0 14_457 6_654 ?
Cl2 Cd1 Cl1 90.12(11) . . ?
Cl2 Cd1 Cl1 89.88(11) 9_666 . ?
Cl1 Cd1 Cl1 180.0 9_666 . ?
Cl1 Cd1 Cl1 89.489(19) 14_457 . ?
Cl1 Cd1 Cl1 90.51(2) 6_654 . ?
Cd1 Cl1 Cd1 169.02(19) 6_655 . ?
N1 C1 C3 130.0(15) . . ?
N1 C1 C3 130.0(15) . 11_755 ?
C3 C1 C3 66.3(7) . 11_755 ?
N1 C1 C2 166(2) . . ?
C3 C1 C2 60.0(2) . . ?
C3 C1 C2 60.0(2) 11_755 . ?
C1 C3 C2 60.0(2) . . ?
C1 C3 C3 56.9(4) . 11_755 ?
C2 C3 C3 56.9(4) . 11_755 ?
C1 C2 C3 59.9(2) . . ?
C1 C2 C3 59.9(2) . 11_755 ?
C3 C2 C3 66.2(7) . 11_755 ?

_refine_diff_density_max         1.755
_refine_diff_density_min         -1.429
_refine_diff_density_rms         0.185

_shelxl_version_number           2013-2



