# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 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_xc1
_database_code_depnum_ccdc_archive 'CCDC 1565821'
_audit_update_record             
;
2017-07-31 deposited with the CCDC.	2019-12-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H28 Cd Cl4 N2'
_chemical_formula_weight         430.54

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/m

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

_cell_length_a                   32.62(8)
_cell_length_b                   7.442(16)
_cell_length_c                   7.618(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.38(4)
_cell_angle_gamma                90.00
_cell_volume                     1825(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    1429
_cell_measurement_theta_min      2.70
_cell_measurement_theta_max      25.00

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             872
_exptl_absorpt_coefficient_mu    1.768
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(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            2902
_diffrn_reflns_av_R_equivalents  0.0612
_diffrn_reflns_av_sigmaI/netI    0.0353
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         2.71
_diffrn_reflns_theta_max         25.00
_reflns_number_total             1429
_reflns_number_gt                1321
_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)+(0.8000P)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         1429
_refine_ls_number_parameters     57
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.1280
_refine_ls_R_factor_gt           0.1211
_refine_ls_wR_factor_ref         0.3416
_refine_ls_wR_factor_gt          0.3216
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.030
_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 0.0000 0.0000 0.0000 0.01696(18) Uani 1 4 d S . .
Cd2 Cd 0.0000 0.5000 0.5000 0.01707(19) Uani 1 4 d S . .
Cl3 Cl 0.07882(6) 0.5000 0.6107(3) 0.0273(5) Uani 1 2 d S . .
Cl1 Cl 0.07890(5) 0.0000 -0.0011(3) 0.0267(5) Uani 1 2 d S . .
Cl2 Cl 0.01088(8) 0.2523(3) 0.2576(3) 0.0551(5) Uani 1 1 d . . .
N1 N 0.07236(12) 0.5000 -0.0007(6) 0.0551(5) Uani 1 2 d SD . .
H1A H 0.0448 0.5000 -0.0002 0.083 Uiso 1 2 d SR . .
H1B H 0.0793 0.5987 -0.0574 0.083 Uiso 0.50 1 d PR . .
H1C H 0.0793 0.4013 -0.0574 0.083 Uiso 0.50 1 d PR . .
C3 C 0.15922(8) 0.5000 0.3232(5) 0.0551(5) Uani 1 2 d SD . .
H3A H 0.1695 0.3845 0.3656 0.066 Uiso 0.50 1 d PR . .
H3B H 0.1419 0.5510 0.4009 0.066 Uiso 0.50 1 d PR . .
C5 C 0.09516(8) 0.5000 0.1837(5) 0.0551(5) Uani 1 2 d SD . .
H5A H 0.0900 0.3941 0.2486 0.066 Uiso 0.50 1 d PR . .
H5B H 0.0900 0.6059 0.2486 0.066 Uiso 0.50 1 d PR . .
C4 C 0.13828(8) 0.5000 0.1242(5) 0.0551(5) Uani 1 2 d SD . .
H4A H 0.1440 0.3937 0.0610 0.066 Uiso 0.50 1 d PR . .
H4B H 0.1440 0.6063 0.0610 0.066 Uiso 0.50 1 d PR . .
C1 C 0.22726(11) 0.5000 0.3860(11) 0.0551(5) Uani 1 2 d SD . .
H1D H 0.2543 0.5491 0.3815 0.083 Uiso 0.50 1 d PR . .
H1E H 0.2236 0.5000 0.5078 0.083 Uiso 1 2 d SR . .
H1F H 0.2248 0.3847 0.3288 0.083 Uiso 0.50 1 d PR . .
C2 C 0.19390(8) 0.6237(6) 0.2777(8) 0.0551(5) Uani 0.50 1 d PD . .
H2D H 0.1934 0.7392 0.3335 0.066 Uiso 0.50 1 d PR . .
H2E H 0.1947 0.6362 0.1528 0.066 Uiso 0.50 1 d PR . .
N2 N 0.06951(10) 0.0000 0.5779(9) 0.0551(5) Uani 1 2 d SD . .
H2A H 0.0509 -0.0697 0.5086 0.083 Uiso 0.50 1 d PR . .
H2B H 0.0737 -0.0433 0.6897 0.083 Uiso 0.50 1 d PR . .
H2C H 0.0597 0.1130 0.5780 0.083 Uiso 0.50 1 d PR . .
C10 C 0.10874(10) 0.0000 0.5039(6) 0.0551(5) Uani 1 2 d SD . .
H10A H 0.1064 0.0514 0.3871 0.066 Uiso 0.50 1 d PR . .
H10B H 0.1215 -0.1164 0.5069 0.066 Uiso 0.50 1 d PR . .
C7 C 0.19312(13) 0.1402(6) 0.8114(6) 0.0551(5) Uani 0.50 1 d PD . .
H7A H 0.1764 0.2391 0.8388 0.066 Uiso 0.50 1 d PR . .
H7B H 0.2178 0.1825 0.7708 0.066 Uiso 0.50 1 d PR . .
C8 C 0.16834(10) 0.0000 0.6867(5) 0.0551(5) Uani 1 2 d SD . .
H8A H 0.1630 -0.1092 0.7461 0.066 Uiso 0.50 1 d PR . .
H8B H 0.1805 -0.0252 0.5828 0.066 Uiso 0.50 1 d PR . .
C6 C 0.2008(3) 0.0000 0.9639(5) 0.0551(5) Uani 1 2 d SD . .
H6A H 0.2169 0.0545 1.0670 0.083 Uiso 0.50 1 d PR . .
H6B H 0.1750 -0.0428 0.9928 0.083 Uiso 0.50 1 d PR . .
H6C H 0.2160 -0.0989 0.9254 0.083 Uiso 0.50 1 d PR . .
C9 C 0.13058(9) 0.1287(6) 0.6504(8) 0.0551(5) Uani 0.50 1 d PD . .
H9A H 0.1158 0.1392 0.7490 0.066 Uiso 0.50 1 d PR . .
H9B H 0.1370 0.2452 0.6078 0.066 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 2.575(7) 5 ?
Cd1 Cl1 2.575(7) . ?
Cd1 Cl2 2.697(5) 5 ?
Cd1 Cl2 2.697(5) . ?
Cd1 Cl2 2.697(5) 2 ?
Cd1 Cl2 2.697(5) 6 ?
Cd2 Cl3 2.572(6) . ?
Cd2 Cl3 2.572(6) 5_566 ?
Cd2 Cl2 2.674(4) . ?
Cd2 Cl2 2.674(4) 6_565 ?
Cd2 Cl2 2.674(4) 5_566 ?
Cd2 Cl2 2.674(4) 2_556 ?
N1 C5 1.479(6) . ?
N1 H1A 0.9000 . ?
N1 H1B 0.9000 . ?
N1 H1C 0.9000 . ?
C3 C2 1.541(5) . ?
C3 C2 1.541(5) 6_565 ?
C3 C4 1.558(6) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C5 C4 1.547(5) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C4 H4A 0.9599 . ?
C4 H4B 0.9599 . ?
C1 C2 1.556(6) 6_565 ?
C1 C2 1.556(6) . ?
C1 H1D 0.9599 . ?
C1 H1E 0.9549 . ?
C1 H1F 0.9600 . ?
C2 C2 1.841(10) 6_565 ?
C2 H2D 0.9600 . ?
C2 H2E 0.9600 . ?
N2 C10 1.480(6) . ?
N2 H2A 0.9001 . ?
N2 H2B 0.9000 . ?
N2 H2C 0.9000 . ?
C10 C9 1.553(5) . ?
C10 C9 1.553(5) 6 ?
C10 H10A 0.9599 . ?
C10 H10B 0.9600 . ?
C7 C8 1.547(5) . ?
C7 C6 1.551(5) . ?
C7 H7A 0.9599 . ?
C7 H7B 0.9599 . ?
C8 C7 1.547(5) 6 ?
C8 C9 1.549(5) 6 ?
C8 C9 1.549(5) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C6 C7 1.551(5) 6 ?
C6 H6A 0.9601 . ?
C6 H6B 0.9598 . ?
C6 H6C 0.9600 . ?
C9 C9 1.916(10) 6 ?
C9 H9A 0.9600 . ?
C9 H9B 0.9601 . ?

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 5 . ?
Cl1 Cd1 Cl2 89.38(8) 5 5 ?
Cl1 Cd1 Cl2 90.62(8) . 5 ?
Cl1 Cd1 Cl2 90.62(8) 5 . ?
Cl1 Cd1 Cl2 89.38(8) . . ?
Cl2 Cd1 Cl2 180.0 5 . ?
Cl1 Cd1 Cl2 89.38(8) 5 2 ?
Cl1 Cd1 Cl2 90.62(8) . 2 ?
Cl2 Cd1 Cl2 88.2(2) 5 2 ?
Cl2 Cd1 Cl2 91.8(2) . 2 ?
Cl1 Cd1 Cl2 90.62(8) 5 6 ?
Cl1 Cd1 Cl2 89.38(8) . 6 ?
Cl2 Cd1 Cl2 91.8(2) 5 6 ?
Cl2 Cd1 Cl2 88.2(2) . 6 ?
Cl2 Cd1 Cl2 180.00(6) 2 6 ?
Cl3 Cd2 Cl3 180.00(3) . 5_566 ?
Cl3 Cd2 Cl2 89.33(10) . . ?
Cl3 Cd2 Cl2 90.67(10) 5_566 . ?
Cl3 Cd2 Cl2 89.33(10) . 6_565 ?
Cl3 Cd2 Cl2 90.67(10) 5_566 6_565 ?
Cl2 Cd2 Cl2 87.17(19) . 6_565 ?
Cl3 Cd2 Cl2 90.67(10) . 5_566 ?
Cl3 Cd2 Cl2 89.33(10) 5_566 5_566 ?
Cl2 Cd2 Cl2 180.00(11) . 5_566 ?
Cl2 Cd2 Cl2 92.83(19) 6_565 5_566 ?
Cl3 Cd2 Cl2 90.67(10) . 2_556 ?
Cl3 Cd2 Cl2 89.33(10) 5_566 2_556 ?
Cl2 Cd2 Cl2 92.83(19) . 2_556 ?
Cl2 Cd2 Cl2 180.00(11) 6_565 2_556 ?
Cl2 Cd2 Cl2 87.17(19) 5_566 2_556 ?
Cd2 Cl2 Cd1 165.01(12) . . ?
C5 N1 H1A 110.1 . . ?
C5 N1 H1B 109.1 . . ?
H1A N1 H1B 109.5 . . ?
C5 N1 H1C 109.1 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C2 C3 C2 73.4(4) . 6_565 ?
C2 C3 C4 90.1(3) . . ?
C2 C3 C4 90.1(3) 6_565 . ?
C2 C3 H3A 112.4 . . ?
C2 C3 H3A 46.4 6_565 . ?
C4 C3 H3A 113.7 . . ?
C2 C3 H3B 115.4 . . ?
C2 C3 H3B 154.4 6_565 . ?
C4 C3 H3B 113.0 . . ?
H3A C3 H3B 110.8 . . ?
N1 C5 C4 93.6(3) . . ?
N1 C5 H5A 112.7 . . ?
C4 C5 H5A 113.3 . . ?
N1 C5 H5B 112.7 . . ?
C4 C5 H5B 113.3 . . ?
H5A C5 H5B 110.4 . . ?
C5 C4 C3 89.4(3) . . ?
C5 C4 H4A 114.0 . . ?
C3 C4 H4A 113.5 . . ?
C5 C4 H4B 114.0 . . ?
C3 C4 H4B 113.5 . . ?
H4A C4 H4B 111.0 . . ?
C2 C1 C2 72.6(4) 6_565 . ?
C2 C1 H1D 140.7 6_565 . ?
C2 C1 H1D 108.8 . . ?
C2 C1 H1E 109.1 6_565 . ?
C2 C1 H1E 109.1 . . ?
H1D C1 H1E 107.2 . . ?
C2 C1 H1F 39.7 6_565 . ?
C2 C1 H1F 106.8 . . ?
H1D C1 H1F 109.5 . . ?
H1E C1 H1F 115.3 . . ?
C3 C2 C1 90.2(3) . . ?
C3 C2 C2 53.3(2) . 6_565 ?
C1 C2 C2 53.7(2) . 6_565 ?
C3 C2 H2D 111.7 . . ?
C1 C2 H2D 110.8 . . ?
C2 C2 H2D 153.6 6_565 . ?
C3 C2 H2E 114.8 . . ?
C1 C2 H2E 117.0 . . ?
C2 C2 H2E 95.5 6_565 . ?
H2D C2 H2E 110.9 . . ?
C10 N2 H2A 108.5 . . ?
C10 N2 H2B 110.6 . . ?
H2A N2 H2B 109.5 . . ?
C10 N2 H2C 109.3 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
N2 C10 C9 92.9(3) . . ?
N2 C10 C9 92.9(3) . 6 ?
C9 C10 C9 76.2(4) . 6 ?
N2 C10 H10A 114.2 . . ?
C9 C10 H10A 112.2 . . ?
C9 C10 H10A 150.4 6 . ?
N2 C10 H10B 112.9 . . ?
C9 C10 H10B 113.1 . . ?
C9 C10 H10B 43.9 6 . ?
H10A C10 H10B 110.5 . . ?
C8 C7 C6 90.6(3) . . ?
C8 C7 H7A 113.0 . . ?
C6 C7 H7A 112.4 . . ?
C8 C7 H7B 113.9 . . ?
C6 C7 H7B 114.8 . . ?
H7A C7 H7B 110.8 . . ?
C7 C8 C7 84.8(4) . 6 ?
C7 C8 C9 147.9(4) . 6 ?
C7 C8 C9 90.8(3) 6 6 ?
C7 C8 C9 90.8(3) . . ?
C7 C8 C9 147.9(4) 6 . ?
C9 C8 C9 76.4(4) 6 . ?
C7 C8 H8A 113.5 . . ?
C7 C8 H8A 42.0 6 . ?
C9 C8 H8A 50.2 6 . ?
C9 C8 H8A 114.0 . . ?
C7 C8 H8B 113.1 . . ?
C7 C8 H8B 97.5 6 . ?
C9 C8 H8B 98.9 6 . ?
C9 C8 H8B 113.4 . . ?
H8A C8 H8B 110.8 . . ?
C7 C6 C7 84.5(4) 6 . ?
C7 C6 H6A 153.8 6 . ?
C7 C6 H6A 109.2 . . ?
C7 C6 H6B 84.7 6 . ?
C7 C6 H6B 110.8 . . ?
H6A C6 H6B 109.5 . . ?
C7 C6 H6C 44.3 6 . ?
C7 C6 H6C 108.4 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C9 C10 90.3(3) . . ?
C8 C9 C9 51.80(18) . 6 ?
C10 C9 C9 51.9(2) . 6 ?
C8 C9 H9A 113.4 . . ?
C10 C9 H9A 112.5 . . ?
C9 C9 H9A 94.7 6 . ?
C8 C9 H9B 114.1 . . ?
C10 C9 H9B 114.4 . . ?
C9 C9 H9B 154.5 6 . ?
H9A C9 H9B 110.9 . . ?

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 Cd2 Cl2 Cd1 171.3(4) . . . . ?
Cl3 Cd2 Cl2 Cd1 -8.7(4) 5_566 . . . ?
Cl2 Cd2 Cl2 Cd1 -99.3(4) 6_565 . . . ?
Cl2 Cd2 Cl2 Cd1 5(100) 5_566 . . . ?
Cl2 Cd2 Cl2 Cd1 80.7(4) 2_556 . . . ?
Cl1 Cd1 Cl2 Cd2 -4.6(4) 5 . . . ?
Cl1 Cd1 Cl2 Cd2 175.4(4) . . . . ?
Cl2 Cd1 Cl2 Cd2 -10.3(6) 5 . . . ?
Cl2 Cd1 Cl2 Cd2 84.8(4) 2 . . . ?
Cl2 Cd1 Cl2 Cd2 -95.2(4) 6 . . . ?
N1 C5 C4 C3 180.0 . . . . ?
C2 C3 C4 C5 -143.3(2) . . . . ?
C2 C3 C4 C5 143.3(2) 6_565 . . . ?
C2 C3 C2 C1 -42.3(5) 6_565 . . . ?
C4 C3 C2 C1 -132.4(4) . . . . ?
C4 C3 C2 C2 -90.1(2) . . . 6_565 ?
C2 C1 C2 C3 42.0(4) 6_565 . . . ?
C6 C7 C8 C7 -23.0(5) . . . 6 ?
C6 C7 C8 C9 60.1(6) . . . 6 ?
C6 C7 C8 C9 125.2(4) . . . . ?
C8 C7 C6 C7 22.9(5) . . . 6 ?
C7 C8 C9 C10 171.8(3) . . . . ?
C7 C8 C9 C10 -106.8(5) 6 . . . ?
C9 C8 C9 C10 -37.9(4) 6 . . . ?
C7 C8 C9 C9 -150.3(4) . . . 6 ?
C7 C8 C9 C9 -68.9(4) 6 . . 6 ?
N2 C10 C9 C8 130.1(3) . . . . ?
C9 C10 C9 C8 37.8(4) 6 . . . ?
N2 C10 C9 C9 92.3(3) . . . 6 ?

_diffrn_measured_fraction_theta_max 0.968
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.968
_refine_diff_density_max         2.719
_refine_diff_density_min         -2.391
_refine_diff_density_rms         0.560
####################################################################### 
# 
# 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 
# 
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data_xc1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1565822'
_audit_update_record             
;
2017-07-31 deposited with the CCDC.	2019-12-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H29 Cd Cl4 N2'
_chemical_formula_weight         431.55

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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Cccm

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

_cell_length_a                   35.017(2)
_cell_length_b                   7.5656(15)
_cell_length_c                   7.4627(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1977.1(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    948
_cell_measurement_theta_min      3.20
_cell_measurement_theta_max      25.00

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             876
_exptl_absorpt_coefficient_mu    1.632
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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            5300
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_sigmaI/netI    0.0268
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         3.21
_diffrn_reflns_theta_max         25.00
_reflns_number_total             948
_reflns_number_gt                856
_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)+(0.1630P)²+26.8373P] 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         948
_refine_ls_number_parameters     44
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0957
_refine_ls_R_factor_gt           0.0911
_refine_ls_wR_factor_ref         0.2753
_refine_ls_wR_factor_gt          0.2709
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_restrained_S_all      1.148
_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 0.2500 0.2500 0.0000 0.0421(2) Uani 1 4 d S . .
Cl1 Cl 0.25788(6) 0.0000 0.2500 0.0607(6) Uani 1 2 d S . .
Cl2 Cl 0.17857(7) 0.2036(3) 0.0000 0.0723(7) Uani 1 2 d S . .
N1 N 0.21821(9) 0.2261(14) 0.5000 0.235(9) Uani 0.50 2 d SPD A 1
H1A H 0.2222 0.2896 0.4014 0.353 Uiso 0.25 1 calc PR A 1
H1B H 0.2345 0.1357 0.5026 0.353 Uiso 0.50 2 calc SPR A 1
H1C H 0.2218 0.2937 0.5961 0.353 Uiso 0.25 1 calc PR A 1
C1 C 0.17814(9) 0.1575(7) 0.5000 0.235(9) Uani 0.50 2 d SPD A 1
H1D H 0.1733 0.0863 0.3943 0.282 Uiso 0.25 1 calc PR A 1
H1E H 0.1733 0.0863 0.6057 0.282 Uiso 0.25 1 calc PR A 1
C2 C 0.15365(7) 0.3187(7) 0.5000 0.235(9) Uani 0.50 2 d SPD A 1
H2A H 0.1588 0.3897 0.3945 0.282 Uiso 0.25 1 calc PR A 1
H2B H 0.1588 0.3897 0.6055 0.282 Uiso 0.25 1 calc PR A 1
C3 C 0.11243(8) 0.2570(7) 0.5000 0.235(9) Uani 0.50 2 d SPD A 1
H3A H 0.1070 0.1868 0.3943 0.282 Uiso 0.25 1 calc PR A 1
H3B H 0.1070 0.1868 0.6057 0.282 Uiso 0.25 1 calc PR A 1
C4 C 0.08963(8) 0.4215(7) 0.5000 0.235(9) Uani 0.50 2 d SPD A 1
H4A H 0.0950 0.4918 0.3942 0.282 Uiso 0.25 1 calc PR A 1
H4B H 0.0950 0.4918 0.6058 0.282 Uiso 0.25 1 calc PR A 1
C5 C 0.04839(9) 0.3573(15) 0.5000 0.235(9) Uani 0.50 2 d SPD A 1
H5A H 0.0315 0.4573 0.5000 0.353 Uiso 0.50 2 calc SPR A 1
H5B H 0.0438 0.2872 0.6050 0.353 Uiso 0.25 1 calc PR A 1
H5C H 0.0438 0.2872 0.3950 0.353 Uiso 0.25 1 calc PR A 1
N1' N 0.21392(11) 0.3914(11) 0.5000 0.235(9) Uani 0.50 2 d SPD B 2
H1'A H 0.2327 0.3766 0.4209 0.353 Uiso 0.25 1 calc PR B 2
H1'B H 0.2238 0.4065 0.6088 0.353 Uiso 0.25 1 calc PR B 2
H1'C H 0.2002 0.4861 0.4703 0.353 Uiso 0.25 1 calc PR B 2
C1' C 0.18673(10) 0.2190(13) 0.5000 0.235(9) Uani 0.50 2 d SPD B 2
H1'D H 0.1898 0.1471 0.3934 0.282 Uiso 0.25 1 calc PR B 2
H1'E H 0.1898 0.1471 0.6066 0.282 Uiso 0.25 1 calc PR B 2
C2' C 0.14845(8) 0.3275(10) 0.5000 0.235(9) Uani 0.50 2 d SPD B 2
H2'A H 0.1460 0.4005 0.3938 0.282 Uiso 0.25 1 calc PR B 2
H2'B H 0.1460 0.4005 0.6062 0.282 Uiso 0.25 1 calc PR B 2
C3' C 0.11888(9) 0.1674(11) 0.5000 0.235(9) Uani 0.50 2 d SPD B 2
H3'A H 0.1211 0.0945 0.3936 0.282 Uiso 0.25 1 calc PR B 2
H3'B H 0.1211 0.0945 0.6064 0.282 Uiso 0.25 1 calc PR B 2
C4' C 0.08193(9) 0.2801(13) 0.5000 0.235(9) Uani 0.50 2 d SPD B 2
H4'A H 0.0795 0.3527 0.3934 0.282 Uiso 0.25 1 calc PR B 2
H4'B H 0.0795 0.3527 0.6066 0.282 Uiso 0.25 1 calc PR B 2
C5' C 0.05283(12) 0.1123(12) 0.5000 0.235(9) Uani 0.50 2 d SPD B 2
H5'A H 0.0269 0.1541 0.5000 0.353 Uiso 0.50 2 calc SPR B 2
H5'B H 0.0572 0.0418 0.6050 0.353 Uiso 0.25 1 calc PR B 2
H5'C H 0.0572 0.0418 0.3950 0.353 Uiso 0.25 1 calc PR B 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 Cl2 2.526(2) 13 ?
Cd1 Cl2 2.526(2) . ?
Cd1 Cl1 2.6710(4) 10 ?
Cd1 Cl1 2.6710(4) 6 ?
Cd1 Cl1 2.6710(4) . ?
Cd1 Cl1 2.6710(4) 13 ?
Cl1 Cd1 2.6710(4) 3 ?
N1 C1 1.496(6) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
C1 C2 1.491(6) . ?
C1 H1D 0.9700 . ?
C1 H1E 0.9700 . ?
C2 C3 1.517(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.478(6) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.524(6) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
N1' C1' 1.615(11) . ?
N1' H1'A 0.8900 . ?
N1' H1'B 0.8900 . ?
N1' H1'C 0.8900 . ?
C1' C2' 1.572(8) . ?
C1' H1'D 0.9700 . ?
C1' H1'E 0.9700 . ?
C2' C3' 1.594(9) . ?
C2' H2'A 0.9700 . ?
C2' H2'B 0.9700 . ?
C3' C4' 1.550(8) . ?
C3' H3'A 0.9700 . ?
C3' H3'B 0.9700 . ?
C4' C5' 1.628(10) . ?
C4' H4'A 0.9700 . ?
C4' H4'B 0.9700 . ?
C5' H5'A 0.9600 . ?
C5' H5'B 0.9600 . ?
C5' H5'C 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
Cl2 Cd1 Cl2 180.000(15) 13 . ?
Cl2 Cd1 Cl1 89.78(6) 13 10 ?
Cl2 Cd1 Cl1 90.22(6) . 10 ?
Cl2 Cd1 Cl1 90.22(6) 13 6 ?
Cl2 Cd1 Cl1 89.78(6) . 6 ?
Cl1 Cd1 Cl1 180.0 10 6 ?
Cl2 Cd1 Cl1 89.78(6) 13 . ?
Cl2 Cd1 Cl1 90.22(6) . . ?
Cl1 Cd1 Cl1 88.612(19) 10 . ?
Cl1 Cd1 Cl1 91.388(19) 6 . ?
Cl2 Cd1 Cl1 90.22(6) 13 13 ?
Cl2 Cd1 Cl1 89.78(6) . 13 ?
Cl1 Cd1 Cl1 91.388(19) 10 13 ?
Cl1 Cd1 Cl1 88.612(19) 6 13 ?
Cl1 Cd1 Cl1 180.00(9) . 13 ?
Cd1 Cl1 Cd1 168.14(9) . 3 ?
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 . . ?
C2 C1 N1 104.8(5) . . ?
C2 C1 H1D 110.8 . . ?
N1 C1 H1D 110.8 . . ?
C2 C1 H1E 110.8 . . ?
N1 C1 H1E 110.8 . . ?
H1D C1 H1E 108.9 . . ?
C1 C2 C3 107.2(4) . . ?
C1 C2 H2A 110.3 . . ?
C3 C2 H2A 110.3 . . ?
C1 C2 H2B 110.3 . . ?
C3 C2 H2B 110.3 . . ?
H2A C2 H2B 108.5 . . ?
C4 C3 C2 104.8(4) . . ?
C4 C3 H3A 110.8 . . ?
C2 C3 H3A 110.8 . . ?
C4 C3 H3B 110.8 . . ?
C2 C3 H3B 110.8 . . ?
H3A C3 H3B 108.9 . . ?
C3 C4 C5 104.1(5) . . ?
C3 C4 H4A 110.9 . . ?
C5 C4 H4A 110.9 . . ?
C3 C4 H4B 110.9 . . ?
C5 C4 H4B 110.9 . . ?
H4A C4 H4B 109.0 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C1' N1' H1'A 109.5 . . ?
C1' N1' H1'B 109.5 . . ?
H1'A N1' H1'B 109.5 . . ?
C1' N1' H1'C 109.5 . . ?
H1'A N1' H1'C 109.5 . . ?
H1'B N1' H1'C 109.5 . . ?
C2' C1' N1' 94.6(6) . . ?
C2' C1' H1'D 112.8 . . ?
N1' C1' H1'D 112.8 . . ?
C2' C1' H1'E 112.8 . . ?
N1' C1' H1'E 112.8 . . ?
H1'D C1' H1'E 110.3 . . ?
C1' C2' C3' 99.0(6) . . ?
C1' C2' H2'A 112.0 . . ?
C3' C2' H2'A 112.0 . . ?
C1' C2' H2'B 112.0 . . ?
C3' C2' H2'B 112.0 . . ?
H2'A C2' H2'B 109.6 . . ?
C4' C3' C2' 97.1(6) . . ?
C4' C3' H3'A 112.3 . . ?
C2' C3' H3'A 112.3 . . ?
C4' C3' H3'B 112.3 . . ?
C2' C3' H3'B 112.3 . . ?
H3'A C3' H3'B 109.9 . . ?
C3' C4' C5' 95.3(6) . . ?
C3' C4' H4'A 112.7 . . ?
C5' C4' H4'A 112.7 . . ?
C3' C4' H4'B 112.7 . . ?
C5' C4' H4'B 112.7 . . ?
H4'A C4' H4'B 110.2 . . ?
C4' C5' H5'A 109.5 . . ?
C4' C5' H5'B 109.5 . . ?
H5'A C5' H5'B 109.5 . . ?
C4' C5' H5'C 109.5 . . ?
H5'A C5' H5'C 109.5 . . ?
H5'B C5' H5'C 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
Cl2 Cd1 Cl1 Cd1 174.39(4) 13 . . 3 ?
Cl2 Cd1 Cl1 Cd1 -5.61(4) . . . 3 ?
Cl1 Cd1 Cl1 Cd1 -95.82(5) 10 . . 3 ?
Cl1 Cd1 Cl1 Cd1 84.18(5) 6 . . 3 ?
Cl1 Cd1 Cl1 Cd1 -3(93) 13 . . 3 ?
N1 C1 C2 C3 180.0 . . . . ?
C1 C2 C3 C4 180.0 . . . . ?
C2 C3 C4 C5 180.0 . . . . ?
N1' C1' C2' C3' 180.0 . . . . ?
C1' C2' C3' C4' 180.0 . . . . ?
C2' C3' C4' C5' 180.0 . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         2.104
_refine_diff_density_min         -1.145
_refine_diff_density_rms         0.256
