# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_6
_audit_block_doi                 10.5517/ccdc.csd.cc2914h0
_database_code_depnum_ccdc_archive 'CCDC 2116261'
loop_
_audit_author_name
_audit_author_address
'Zheng Tang'
;Nanjing University
China
;
_audit_update_record             
;
2021-10-18 deposited with the CCDC.	2022-01-04 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            'C12 H32 Cd2 Cl6 N2 O6'
_chemical_formula_weight         737.92

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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   9.4760(2)
_cell_length_b                   16.5098(4)
_cell_length_c                   7.7069(2)
_cell_angle_alpha                90
_cell_angle_beta                 101.6235(10)
_cell_angle_gamma                90
_cell_volume                     1180.99(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    213(2)
_cell_measurement_reflns_used    19078
_cell_measurement_theta_min      2.194
_cell_measurement_theta_max      27.519

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.075
_exptl_crystal_F_000             1044
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    2.510
_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      213(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  Rigaku
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19078
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.194
_diffrn_reflns_theta_max         27.519
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5402
_reflns_number_gt                5042
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.932
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    1.000

_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          
;
 Refined as a 2-component inversion 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)+(0.1000P)²] 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     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0377(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.51(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5402
_refine_ls_number_parameters     162
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_gt           0.0249
_refine_ls_wR_factor_ref         0.0992
_refine_ls_wR_factor_gt          0.0947
_refine_ls_goodness_of_fit_ref   0.856
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001

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 0.81868(5) 0.22802(2) 0.96564(6) 0.0147(2) Uani 1 1 d . . . . .
Cd2 Cd 0.81858(5) 0.20700(2) 1.46551(5) 0.01392(18) Uani 1 1 d . . . . .
Cl3 Cl 1.00840(15) 0.23347(16) 1.26595(19) 0.0189(4) Uani 1 1 d . . . . .
Cl4 Cl 1.00806(15) 0.19993(15) 0.76678(17) 0.0164(4) Uani 1 1 d . . . . .
Cl5 Cl 0.62620(16) 0.22205(15) 1.1681(2) 0.0164(5) Uani 1 1 d . . . . .
Cl6 Cl 0.62522(17) 0.21316(15) 0.6689(2) 0.0182(5) Uani 1 1 d . . . . .
Cl7 Cl 0.81294(18) 0.38125(13) 0.9153(2) 0.0174(3) Uani 1 1 d . . . . .
Cl8 Cl 0.81203(19) 0.05361(13) 1.4130(2) 0.0190(4) Uani 1 1 d . . . . .
N1 N 0.7219(6) -0.0840(4) 0.9162(8) 0.0182(2) Uani 1 1 d D . . . .
H1 H 0.670(5) -0.052(3) 0.915(8) 0.022 Uiso 1 1 d D U . . .
N2 N 0.7236(5) 0.5188(4) 1.4138(6) 0.0076(7) Uani 1 1 d D . . . .
H2 H 0.661(4) 0.494(3) 1.420(7) 0.009 Uiso 1 1 d D U . . .
C7 C 0.8417(7) 0.4724(5) 1.3574(8) 0.0182(2) Uani 1 1 d . . . . .
H7A H 0.9170 0.5098 1.3417 0.022 Uiso 1 1 calc R U . . .
H7B H 0.8042 0.4473 1.2436 0.022 Uiso 1 1 calc R U . . .
C1 C 0.8433(7) -0.0376(5) 0.8601(8) 0.0182(2) Uani 1 1 d . . . . .
H1A H 0.9180 -0.0755 0.8449 0.022 Uiso 1 1 calc R U . . .
H1B H 0.8067 -0.0125 0.7461 0.022 Uiso 1 1 calc R U . . .
C10 C 0.9072(7) 0.4068(5) 1.4888(8) 0.0182(2) Uani 1 1 d . . . . .
H10A H 0.9839 0.3796 1.4452 0.022 Uiso 1 1 calc R U . . .
H10B H 0.9489 0.4317 1.6015 0.022 Uiso 1 1 calc R U . . .
C5 C 0.6346(6) -0.1173(4) 0.5936(7) 0.0182(2) Uani 1 1 d D . . . .
H5A H 0.7255 -0.1049 0.5600 0.022 Uiso 1 1 calc R U . . .
H5B H 0.5862 -0.1586 0.5138 0.022 Uiso 1 1 calc R U . . .
C4 C 0.9084(7) 0.0263(5) 0.9880(8) 0.0182(2) Uani 1 1 d . . . . .
H4A H 0.9498 0.0017 1.1012 0.022 Uiso 1 1 calc R U . . .
H4B H 0.9848 0.0536 0.9442 0.022 Uiso 1 1 calc R U . . .
C11 C 0.6300(7) 0.5600(4) 1.0911(7) 0.0182(2) Uani 1 1 d D . . . .
H11A H 0.5861 0.6051 1.0192 0.022 Uiso 1 1 calc R U . . .
H11B H 0.7193 0.5463 1.0548 0.022 Uiso 1 1 calc R U . . .
C2 C 0.6634(7) -0.1497(5) 0.7869(7) 0.0182(2) Uani 1 1 d . . . . .
H2A H 0.5744 -0.1704 0.8138 0.022 Uiso 1 1 calc R U . . .
H2B H 0.7319 -0.1940 0.7985 0.022 Uiso 1 1 calc R U . . .
C8 C 0.6603(7) 0.5835(5) 1.2810(7) 0.0182(2) Uani 1 1 d . . . . .
H8A H 0.5710 0.6021 1.3106 0.022 Uiso 1 1 calc R U . . .
H8B H 0.7261 0.6291 1.2957 0.022 Uiso 1 1 calc R U . . .
C9 C 0.7729(6) 0.5538(5) 1.5968(7) 0.0182(2) Uani 1 1 d . . . . .
H9A H 0.8600 0.5849 1.5987 0.022 Uiso 1 1 calc R U . . .
H9B H 0.7972 0.5095 1.6802 0.022 Uiso 1 1 calc R U . . .
C3 C 0.7729(6) -0.1206(5) 1.0980(7) 0.0182(2) Uani 1 1 d . . . . .
H3A H 0.8634 -0.1483 1.0991 0.022 Uiso 1 1 calc R U . . .
H3B H 0.7923 -0.0768 1.1834 0.022 Uiso 1 1 calc R U . . .
C12 C 0.6615(6) 0.6087(5) 1.6602(8) 0.0182(2) Uani 1 1 d . . . . .
H12A H 0.7049 0.6353 1.7702 0.022 Uiso 1 1 calc R U . . .
H12B H 0.6269 0.6499 1.5721 0.022 Uiso 1 1 calc R U . . .
C6 C 0.6734(6) -0.1783(5) 1.1581(8) 0.0182(2) Uani 1 1 d . . . . .
H6A H 0.6528 -0.2231 1.0755 0.022 Uiso 1 1 calc R U . . .
H6B H 0.7172 -0.1998 1.2735 0.022 Uiso 1 1 calc R U . . .
O4 O 0.8048(5) 0.3506(3) 1.5134(5) 0.0182(2) Uani 1 1 d . . . . .
H4 H 0.7240 0.3699 1.5516 0.022 Uiso 1 1 calc R U . . .
O1 O 0.7969(5) 0.0853(3) 1.0111(5) 0.0182(2) Uani 1 1 d . . . . .
H1C H 0.7141 0.0663 1.0449 0.022 Uiso 1 1 calc R U . . .
O2 O 0.5491(4) -0.0475(3) 0.5780(5) 0.0182(2) Uani 1 1 d D . . . .
H2C H 0.558(6) -0.016(3) 0.518(6) 0.022 Uiso 1 1 d D U . . .
O3 O 0.5463(4) -0.1374(2) 1.1679(4) 0.0182(2) Uani 1 1 d . . . . .
H3 H 0.4906 -0.1686 1.2027 0.022 Uiso 1 1 calc R U . . .
O5 O 0.5400(4) 0.4956(2) 1.0668(5) 0.0182(2) Uani 1 1 d D . . . .
H5 H 0.520(5) 0.471(3) 0.961(6) 0.022 Uiso 1 1 d D U . . .
O6 O 0.5434(4) 0.5573(2) 1.6865(5) 0.0182(2) Uani 1 1 d D . . . .
H6 H 0.475(4) 0.582(3) 1.672(7) 0.022 Uiso 1 1 d D 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 O1 2.397(6) . ?
Cd1 Cl7 2.558(2) . ?
Cd1 Cl4 2.6253(13) . ?
Cd1 Cl5 2.6305(16) . ?
Cd1 Cl3 2.6306(15) . ?
Cd1 Cl6 2.6387(16) . ?
Cd2 O4 2.408(6) . ?
Cd2 Cl8 2.563(2) . ?
Cd2 Cl3 2.6280(14) . ?
Cd2 Cl4 2.6360(14) 1_556 ?
Cd2 Cl5 2.6370(16) . ?
Cd2 Cl6 2.6422(16) 1_556 ?
Cl4 Cd2 2.6360(14) 1_554 ?
Cl6 Cd2 2.6422(16) 1_554 ?
N1 C3 1.513(8) . ?
N1 C2 1.501(10) . ?
N1 C1 1.516(9) . ?
N2 C7 1.491(8) . ?
N2 C8 1.517(9) . ?
N2 C9 1.508(8) . ?
C7 C10 1.526(10) . ?
C1 C4 1.490(10) . ?
C10 O4 1.384(9) . ?
C5 O2 1.399(7) . ?
C5 C2 1.555(8) . ?
C4 O1 1.474(8) . ?
C11 O5 1.353(7) . ?
C11 C8 1.485(8) . ?
C9 C12 1.543(9) . ?
C3 C6 1.479(10) . ?
C12 O6 1.451(7) . ?
C6 O3 1.396(6) . ?

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
O1 Cd1 Cl7 173.89(11) . . ?
O1 Cd1 Cl4 90.04(11) . . ?
Cl7 Cd1 Cl4 94.72(7) . . ?
O1 Cd1 Cl5 77.65(12) . . ?
Cl7 Cd1 Cl5 97.52(7) . . ?
Cl4 Cd1 Cl5 167.68(8) . . ?
O1 Cd1 Cl3 88.21(11) . . ?
Cl7 Cd1 Cl3 95.14(7) . . ?
Cl4 Cd1 Cl3 95.35(4) . . ?
Cl5 Cd1 Cl3 84.95(5) . . ?
O1 Cd1 Cl6 88.28(11) . . ?
Cl7 Cd1 Cl6 88.32(7) . . ?
Cl4 Cd1 Cl6 85.11(5) . . ?
Cl5 Cd1 Cl6 93.85(5) . . ?
Cl3 Cd1 Cl6 176.46(8) . . ?
O4 Cd2 Cl8 175.54(11) . . ?
O4 Cd2 Cl3 89.47(12) . . ?
Cl8 Cd2 Cl3 93.99(7) . . ?
O4 Cd2 Cl4 87.53(11) . 1_556 ?
Cl8 Cd2 Cl4 94.92(7) . 1_556 ?
Cl3 Cd2 Cl4 95.61(4) . 1_556 ?
O4 Cd2 Cl5 89.49(11) . . ?
Cl8 Cd2 Cl5 88.02(7) . . ?
Cl3 Cd2 Cl5 84.87(5) . . ?
Cl4 Cd2 Cl5 176.97(7) 1_556 . ?
O4 Cd2 Cl6 78.78(12) . 1_556 ?
Cl8 Cd2 Cl6 97.70(7) . 1_556 ?
Cl3 Cd2 Cl6 168.22(8) . 1_556 ?
Cl4 Cd2 Cl6 84.83(5) 1_556 1_556 ?
Cl5 Cd2 Cl6 94.09(5) . 1_556 ?
Cd2 Cl3 Cd1 94.72(5) . . ?
Cd1 Cl4 Cd2 94.70(5) . 1_554 ?
Cd1 Cl5 Cd2 94.51(5) . . ?
Cd1 Cl6 Cd2 94.24(5) . 1_554 ?
C3 N1 C2 109.4(6) . . ?
C3 N1 C1 110.3(5) . . ?
C2 N1 C1 112.1(5) . . ?
C7 N2 C8 112.5(4) . . ?
C7 N2 C9 111.1(4) . . ?
C8 N2 C9 111.6(6) . . ?
N2 C7 C10 113.6(5) . . ?
C4 C1 N1 113.9(5) . . ?
O4 C10 C7 111.3(5) . . ?
O2 C5 C2 110.7(5) . . ?
O1 C4 C1 109.7(5) . . ?
O5 C11 C8 109.5(5) . . ?
N1 C2 C5 110.9(6) . . ?
C11 C8 N2 117.0(6) . . ?
N2 C9 C12 114.7(5) . . ?
C6 C3 N1 116.3(5) . . ?
O6 C12 C9 107.3(6) . . ?
O3 C6 C3 108.5(6) . . ?
C10 O4 Cd2 125.3(4) . . ?
C4 O1 Cd1 123.2(4) . . ?

_refine_diff_density_max         0.938
_refine_diff_density_min         -1.292
_refine_diff_density_rms         0.159

####################################################################### 
# 
# 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
_audit_block_doi                 10.5517/ccdc.csd.cc2914j1
_database_code_depnum_ccdc_archive 'CCDC 2116262'
loop_
_audit_author_name
_audit_author_address
'Zheng Tang'
;Nanjing University
China
;
_audit_update_record             
;
2021-10-18 deposited with the CCDC.	2022-01-04 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            'C6 H16 Cd1 Cl3 N1 O3'
_chemical_formula_weight         368.96

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

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

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

_cell_length_a                   9.5109(3)
_cell_length_b                   16.5687(6)
_cell_length_c                   7.7219(3)
_cell_angle_alpha                90
_cell_angle_beta                 101.6989(13)
_cell_angle_gamma                90
_cell_volume                     1191.56(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    18661
_cell_measurement_theta_min      2.187
_cell_measurement_theta_max      27.519

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.057
_exptl_crystal_F_000             1044
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    2.488
_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
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18661
_diffrn_reflns_av_unetI/netI     0.0206
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.187
_diffrn_reflns_theta_max         27.519
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             2736
_reflns_number_gt                2618
_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)+(0.0800P)²] 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     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.107(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2736
_refine_ls_number_parameters     134
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0230
_refine_ls_R_factor_gt           0.0217
_refine_ls_wR_factor_ref         0.0795
_refine_ls_wR_factor_gt          0.0780
_refine_ls_goodness_of_fit_ref   0.886
_refine_ls_restrained_S_all      0.886
_refine_ls_shift/su_max          0.002
_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 0.81784(2) 0.23917(2) 0.71417(2) 0.02151(11) Uani 1 1 d . . . . .
Cl2 Cl 1.00697(6) 0.23359(3) 1.01520(8) 0.02631(15) Uani 1 1 d . . . . .
Cl3 Cl 0.62567(6) 0.25458(3) 0.41709(8) 0.02549(14) Uani 1 1 d . . . . .
Cl4 Cl 0.81146(5) 0.08629(3) 0.66372(7) 0.02692(14) Uani 1 1 d . . . . .
N1 N 0.72268(14) 0.55193(9) 0.66516(18) 0.0183(3) Uani 1 1 d . . . . .
H1 H 0.6447 0.5141 0.6717 0.022 Uiso 1 1 calc R U . . .
O1 O 0.79993(14) 0.38249(8) 0.76056(19) 0.0264(3) Uani 1 1 d . . . . .
H01 H 0.7181 0.4015 0.7958 0.032 Uiso 1 1 calc R U . . .
C1 C 0.84162(19) 0.50505(12) 0.6096(2) 0.0221(4) Uani 1 1 d . . . . .
H1A H 0.9169 0.5423 0.5949 0.027 Uiso 1 1 calc R U . . .
H1B H 0.8046 0.4804 0.4955 0.027 Uiso 1 1 calc R U . . .
C2 C 0.90616(18) 0.44008(11) 0.7376(2) 0.0236(4) Uani 1 1 d . . . . .
H2A H 0.9824 0.4131 0.6936 0.028 Uiso 1 1 calc R U . . .
H2B H 0.9477 0.4643 0.8508 0.028 Uiso 1 1 calc R U . . .
O2 O 0.54633(15) 0.59720(12) 0.9270(2) 0.0429(4) Uani 1 1 d D . . . .
H2 H 0.480(2) 0.6185(17) 0.934(4) 0.051 Uiso 1 1 d D U . . .
C3 C 0.6629(2) 0.61680(12) 0.5340(2) 0.0261(4) Uani 1 1 d . . . . .
H3A H 0.7300 0.6615 0.5484 0.031 Uiso 1 1 calc R U . . .
H3B H 0.5739 0.6364 0.5617 0.031 Uiso 1 1 calc R U . . .
C5 C 0.77346(18) 0.58748(12) 0.8469(2) 0.0234(4) Uani 1 1 d . . . . .
H5A H 0.8612 0.6174 0.8476 0.028 Uiso 1 1 calc R U . . .
H5B H 0.7966 0.5436 0.9311 0.028 Uiso 1 1 calc R U . . .
C6 C 0.6673(2) 0.64288(14) 0.9091(3) 0.0301(4) Uani 1 1 d . . . . .
H6A H 0.7109 0.6669 1.0217 0.036 Uiso 1 1 calc R U . . .
H6B H 0.6390 0.6859 0.8240 0.036 Uiso 1 1 calc R U . . .
C4 C 0.6339(2) 0.59047(14) 0.3429(3) 0.0307(4) Uani 1 1 d . . . . .
H4A H 0.5881 0.6339 0.2680 0.037 Uiso 1 1 calc R U . . .
H4B H 0.7237 0.5775 0.3080 0.037 Uiso 1 1 calc R U . . .
O3 O 0.54317(16) 0.52154(12) 0.32167(19) 0.0395(4) Uani 1 1 d D . . . .
H3 H 0.539(3) 0.5010(17) 0.237(3) 0.047 Uiso 1 1 d D 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 O1 2.4127(14) . ?
Cd1 Cl4 2.5617(5) . ?
Cd1 Cl2 2.6308(6) 4_565 ?
Cd1 Cl2 2.6367(6) . ?
Cd1 Cl3 2.6397(6) 4_566 ?
Cd1 Cl3 2.6397(6) . ?
Cl2 Cd1 2.6307(5) 4_566 ?
Cl3 Cd1 2.6397(6) 4_565 ?
N1 C1 1.504(2) . ?
N1 C5 1.508(2) . ?
N1 C3 1.507(2) . ?
O1 C2 1.427(2) . ?
C1 C2 1.505(3) . ?
O2 C6 1.407(3) . ?
C3 C4 1.510(3) . ?
C5 C6 1.513(3) . ?
C4 O3 1.421(3) . ?

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
O1 Cd1 Cl4 174.63(3) . . ?
O1 Cd1 Cl2 89.72(4) . 4_565 ?
Cl4 Cd1 Cl2 94.516(16) . 4_565 ?
O1 Cd1 Cl2 87.69(4) . . ?
Cl4 Cd1 Cl2 95.182(16) . . ?
Cl2 Cd1 Cl2 95.500(17) 4_565 . ?
O1 Cd1 Cl3 78.17(3) . 4_566 ?
Cl4 Cd1 Cl3 97.539(16) . 4_566 ?
Cl2 Cd1 Cl3 167.871(18) 4_565 4_566 ?
Cl2 Cd1 Cl3 84.765(18) . 4_566 ?
O1 Cd1 Cl3 88.66(4) . . ?
Cl4 Cd1 Cl3 88.431(17) . . ?
Cl2 Cd1 Cl3 84.883(18) 4_565 . ?
Cl2 Cd1 Cl3 176.322(16) . . ?
Cl3 Cd1 Cl3 94.091(18) 4_566 . ?
Cd1 Cl2 Cd1 94.809(17) 4_566 . ?
Cd1 Cl3 Cd1 94.527(18) 4_565 . ?
C1 N1 C5 110.45(13) . . ?
C1 N1 C3 112.31(13) . . ?
C5 N1 C3 110.66(14) . . ?
C2 O1 Cd1 124.52(10) . . ?
N1 C1 C2 114.34(14) . . ?
O1 C2 C1 110.79(14) . . ?
N1 C3 C4 114.84(16) . . ?
N1 C5 C6 115.07(14) . . ?
O2 C6 C5 108.45(18) . . ?
O3 C4 C3 109.32(16) . . ?

_refine_diff_density_max         0.656
_refine_diff_density_min         -1.050
_refine_diff_density_rms         0.158

