# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# 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_1-293K
_database_code_depnum_ccdc_archive 'CCDC 2082243'
loop_
_audit_author_name
_audit_author_address
'yuzhen wang'
;Southeast University
China
;
_audit_update_record             
;
2021-07-17 deposited with the CCDC.	2021-09-20 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         'C6 H14 Cd Cl3 N O S'
_chemical_formula_sum            'C6 H14 Cd Cl3 N O S'
_chemical_formula_weight         367.00

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

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

_cell_length_a                   7.4184(4)
_cell_length_b                   12.2626(7)
_cell_length_c                   13.5510(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1232.72(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2510
_cell_measurement_theta_min      2.3350
_cell_measurement_theta_max      29.4900

_exptl_crystal_description       Block
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.977
_exptl_crystal_F_000             720
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    2.556
_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  'XtaLAB Mini II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7275
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.240
_diffrn_reflns_theta_max         29.790
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3129
_reflns_number_gt                2618
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.743
_reflns_Friedel_fraction_max     0.973
_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)+(0.0352P)²+0.6148P] 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     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0142(8)
_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   0.03(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3129
_refine_ls_number_parameters     120
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0318
_refine_ls_wR_factor_ref         0.0767
_refine_ls_wR_factor_gt          0.0724
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_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 0.60939(5) 0.27707(3) -0.00198(3) 0.03790(13) Uani 1 1 d . . . . .
Cl1 Cl 0.36965(17) 0.19459(10) -0.12170(9) 0.0370(3) Uani 1 1 d . . . . .
Cl2 Cl 0.35527(17) 0.27891(12) 0.13032(10) 0.0389(3) Uani 1 1 d . . . . .
Cl3 Cl 0.5713(2) 0.47810(11) -0.04164(13) 0.0531(4) Uani 1 1 d . . . . .
S1 S 1.0305(4) 0.1871(3) 0.41970(17) 0.1110(11) Uani 1 1 d . . . . .
O1 O 0.6627(6) 0.0766(3) 0.0631(3) 0.0494(10) Uani 1 1 d . . . . .
H1A H 0.7599 0.0467 0.0293 0.059 Uiso 1 1 calc R U . . .
N1 N 0.7336(7) 0.1064(4) 0.2670(4) 0.0440(12) Uani 1 1 d . . . . .
H1 H 0.7760 0.1512 0.2119 0.053 Uiso 1 1 calc R U . . .
C2 C 0.5713(9) 0.0447(5) 0.2316(5) 0.0543(16) Uani 1 1 d . . . . .
H2A H 0.5454 -0.0138 0.2775 0.065 Uiso 1 1 calc R U . . .
H2B H 0.4682 0.0934 0.2308 0.065 Uiso 1 1 calc R U . . .
C6 C 0.8863(9) 0.0317(5) 0.2955(5) 0.0509(14) Uani 1 1 d . . . . .
H6A H 0.9098 -0.0188 0.2420 0.061 Uiso 1 1 calc R U . . .
H6B H 0.8519 -0.0104 0.3531 0.061 Uiso 1 1 calc R U . . .
C5 C 1.0551(10) 0.0953(7) 0.3180(6) 0.072(2) Uani 1 1 d . . . . .
H5A H 1.0893 0.1366 0.2598 0.086 Uiso 1 1 calc R U . . .
H5B H 1.1519 0.0446 0.3324 0.086 Uiso 1 1 calc R U . . .
C3 C 0.6833(12) 0.1831(6) 0.3496(5) 0.070(2) Uani 1 1 d . . . . .
H3A H 0.5784 0.2251 0.3301 0.084 Uiso 1 1 calc R U . . .
H3B H 0.6509 0.1407 0.4075 0.084 Uiso 1 1 calc R U . . .
C1 C 0.5965(10) -0.0020(5) 0.1312(5) 0.0580(17) Uani 1 1 d . . . . .
H1B H 0.6805 -0.0625 0.1349 0.070 Uiso 1 1 calc R U . . .
H1C H 0.4821 -0.0301 0.1076 0.070 Uiso 1 1 calc R U . . .
C4 C 0.8302(14) 0.2582(6) 0.3754(6) 0.090(3) Uani 1 1 d . . . . .
H4A H 0.7885 0.3080 0.4262 0.107 Uiso 1 1 calc R U . . .
H4B H 0.8617 0.3011 0.3178 0.107 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 Cl3 2.5389(14) . ?
Cd1 Cl1 2.5802(13) 3 ?
Cd1 Cl2 2.6016(13) . ?
Cd1 Cl1 2.6111(13) . ?
Cd1 Cl2 2.6122(13) 3 ?
Cd1 O1 2.641(4) . ?
Cl1 Cd1 2.5802(13) 3_455 ?
Cl2 Cd1 2.6121(13) 3_455 ?
S1 C5 1.789(8) . ?
S1 C4 1.825(10) . ?
O1 C1 1.422(7) . ?
O1 H1A 0.9300 . ?
N1 C2 1.501(8) . ?
N1 C6 1.507(7) . ?
N1 C3 1.509(8) . ?
N1 H1 0.9800 . ?
C2 C1 1.487(9) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C6 C5 1.507(9) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C3 C4 1.469(10) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C1 H1B 0.9700 . ?
C1 H1C 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?

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 Cl1 95.17(5) . 3 ?
Cl3 Cd1 Cl2 93.25(5) . . ?
Cl1 Cd1 Cl2 95.36(4) 3 . ?
Cl3 Cd1 Cl1 99.71(5) . . ?
Cl1 Cd1 Cl1 164.89(2) 3 . ?
Cl2 Cd1 Cl1 86.44(4) . . ?
Cl3 Cd1 Cl2 101.07(5) . 3 ?
Cl1 Cd1 Cl2 86.87(4) 3 3 ?
Cl2 Cd1 Cl2 165.261(16) . 3 ?
Cl1 Cd1 Cl2 87.71(4) . 3 ?
Cl3 Cd1 O1 172.29(9) . . ?
Cl1 Cd1 O1 78.25(9) 3 . ?
Cl2 Cd1 O1 83.47(10) . . ?
Cl1 Cd1 O1 87.08(9) . . ?
Cl2 Cd1 O1 82.72(10) 3 . ?
Cd1 Cl1 Cd1 93.09(4) 3_455 . ?
Cd1 Cl2 Cd1 92.57(4) . 3_455 ?
C5 S1 C4 97.5(4) . . ?
C1 O1 Cd1 142.8(4) . . ?
C1 O1 H1A 108.6 . . ?
Cd1 O1 H1A 108.6 . . ?
C2 N1 C6 112.3(4) . . ?
C2 N1 C3 110.7(5) . . ?
C6 N1 C3 112.0(5) . . ?
C2 N1 H1 107.2 . . ?
C6 N1 H1 107.2 . . ?
C3 N1 H1 107.2 . . ?
C1 C2 N1 112.7(5) . . ?
C1 C2 H2A 109.0 . . ?
N1 C2 H2A 109.0 . . ?
C1 C2 H2B 109.0 . . ?
N1 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
N1 C6 C5 111.2(5) . . ?
N1 C6 H6A 109.4 . . ?
C5 C6 H6A 109.4 . . ?
N1 C6 H6B 109.4 . . ?
C5 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
C6 C5 S1 113.4(6) . . ?
C6 C5 H5A 108.9 . . ?
S1 C5 H5A 108.9 . . ?
C6 C5 H5B 108.9 . . ?
S1 C5 H5B 108.9 . . ?
H5A C5 H5B 107.7 . . ?
C4 C3 N1 112.6(6) . . ?
C4 C3 H3A 109.1 . . ?
N1 C3 H3A 109.1 . . ?
C4 C3 H3B 109.1 . . ?
N1 C3 H3B 109.1 . . ?
H3A C3 H3B 107.8 . . ?
O1 C1 C2 112.0(5) . . ?
O1 C1 H1B 109.2 . . ?
C2 C1 H1B 109.2 . . ?
O1 C1 H1C 109.2 . . ?
C2 C1 H1C 109.2 . . ?
H1B C1 H1C 107.9 . . ?
C3 C4 S1 112.5(5) . . ?
C3 C4 H4A 109.1 . . ?
S1 C4 H4A 109.1 . . ?
C3 C4 H4B 109.1 . . ?
S1 C4 H4B 109.1 . . ?
H4A C4 H4B 107.8 . . ?

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
C6 N1 C2 C1 -73.6(7) . . . . ?
C3 N1 C2 C1 160.4(5) . . . . ?
C2 N1 C6 C5 172.5(5) . . . . ?
C3 N1 C6 C5 -62.3(7) . . . . ?
N1 C6 C5 S1 61.8(7) . . . . ?
C4 S1 C5 C6 -53.0(6) . . . . ?
C2 N1 C3 C4 -170.3(6) . . . . ?
C6 N1 C3 C4 63.6(7) . . . . ?
Cd1 O1 C1 C2 -48.7(9) . . . . ?
N1 C2 C1 O1 -49.5(7) . . . . ?
N1 C3 C4 S1 -61.9(7) . . . . ?
C5 S1 C4 C3 52.9(6) . . . . ?

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
C4 H4B Cl1 0.97 2.66 3.499(8) 145.2 3
C4 H4A S1 0.97 2.83 3.619(9) 138.7 3_456
C4 H4A Cl3 0.97 2.86 3.500(7) 124.8 2_665
C2 H2B Cl2 0.97 2.78 3.563(7) 138.2 .
C2 H2A Cl2 0.97 2.93 3.798(7) 150.1 4_645
N1 H1 Cl1 0.98 2.36 3.295(5) 160.2 3
O1 H1A Cl3 0.93 2.34 3.118(5) 141.5 3
O1 H1A Cl3 0.93 2.34 3.118(5) 141.5 3
N1 H1 Cl1 0.98 2.36 3.295(5) 160.2 3
C2 H2A Cl2 0.97 2.93 3.798(7) 150.1 4_645
C2 H2B Cl2 0.97 2.78 3.563(7) 138.2 .
C4 H4A Cl3 0.97 2.86 3.500(7) 124.8 2_665
C4 H4A S1 0.97 2.83 3.619(9) 138.7 3_456
C4 H4B Cl1 0.97 2.66 3.499(8) 145.2 3

_refine_diff_density_max         0.580
_refine_diff_density_min         -0.743
_refine_diff_density_rms         0.107

####################################################################### 
# 
# 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_1-100
_database_code_depnum_ccdc_archive 'CCDC 2082244'
loop_
_audit_author_name
_audit_author_address
'yuzhen wang'
;Southeast University
China
;
_audit_update_record             
;
2021-07-17 deposited with the CCDC.	2021-09-20 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         'C6 H14 Cd Cl3 N O S'
_chemical_formula_sum            'C6 H14 Cd Cl3 N O S'
_chemical_formula_weight         367.00

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'
S S 0.1246 0.1234 '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           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

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

_cell_length_a                   7.4609(5)
_cell_length_b                   12.4577(7)
_cell_length_c                   12.9412(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1202.83(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1959
_cell_measurement_temperature    100.1(5)
_cell_measurement_theta_max      29.0540
_cell_measurement_theta_min      3.1250

_exptl_crystal_description       Block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.027
_exptl_crystal_F_000             720
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    2.619
_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      100.1(5)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3984
_diffrn_reflns_av_unetI/netI     0.0595
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.269
_diffrn_reflns_theta_max         29.510
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.869
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.869
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.866
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2556
_reflns_number_gt                2327
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.732
_reflns_Friedel_fraction_max     0.861
_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)+(0.0422P)²+0.1974P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0022(5)
_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   0.07(6)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2556
_refine_ls_number_parameters     120
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0371
_refine_ls_wR_factor_ref         0.0927
_refine_ls_wR_factor_gt          0.0867
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.001
_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
C4 C 0.6268(11) 0.2454(6) 0.8807(6) 0.0229(18) Uani 1 1 d . . . . .
H4A H 0.6318 0.1872 0.9304 0.027 Uiso 1 1 calc R U . . .
H4B H 0.5853 0.2160 0.8155 0.027 Uiso 1 1 calc R U . . .
C5 C 0.5043(10) 0.4385(6) 0.8183(5) 0.0175(16) Uani 1 1 d . . . . .
H5A H 0.4620 0.4053 0.7550 0.021 Uiso 1 1 calc R U . . .
H5B H 0.4340 0.5029 0.8298 0.021 Uiso 1 1 calc R U . . .
S1 S 0.4693(3) 0.34637(17) 0.92528(14) 0.0241(5) Uani 1 1 d . . . . .
C3 C 0.8119(11) 0.2916(6) 0.8665(6) 0.0202(17) Uani 1 1 d . . . . .
H3A H 0.8948 0.2343 0.8495 0.024 Uiso 1 1 calc R U . . .
H3B H 0.8511 0.3239 0.9309 0.024 Uiso 1 1 calc R U . . .
C6 C 0.6961(10) 0.4688(6) 0.8056(6) 0.0173(17) Uani 1 1 d . . . . .
H6A H 0.7374 0.5029 0.8686 0.021 Uiso 1 1 calc R U . . .
H6B H 0.7059 0.5209 0.7502 0.021 Uiso 1 1 calc R U . . .
N1 N 0.8160(9) 0.3753(5) 0.7818(5) 0.0165(14) Uani 1 1 d . . . . .
H1 H 0.7712 0.3414 0.7185 0.020 Uiso 1 1 calc R U . . .
C2 C 1.0093(10) 0.4090(6) 0.7620(6) 0.0189(17) Uani 1 1 d . . . . .
H2A H 1.0495 0.4543 0.8184 0.023 Uiso 1 1 calc R U . . .
H2B H 1.0847 0.3456 0.7609 0.023 Uiso 1 1 calc R U . . .
C1 C 1.0315(12) 0.4692(6) 0.6611(5) 0.0211(16) Uani 1 1 d . . . . .
H1A H 0.9642 0.5357 0.6646 0.025 Uiso 1 1 calc R U . . .
H1B H 1.1569 0.4872 0.6519 0.025 Uiso 1 1 calc R U . . .
O1 O 0.9717(7) 0.4086(4) 0.5741(4) 0.0190(11) Uani 1 1 d . . . . .
H1E H 0.8469 0.3921 0.5826 0.028 Uiso 1 1 d R U . . .
Cl1 Cl 1.2716(2) 0.32013(14) 0.37416(13) 0.0151(4) Uani 1 1 d . . . . .
Cl3 Cl 1.0727(2) 0.03270(13) 0.44983(12) 0.0115(4) Uani 1 1 d . . . . .
Cd1 Cd 1.03676(7) 0.23088(4) 0.50318(4) 0.01404(17) Uani 1 1 d . . . . .
Cl2 Cl 1.2950(2) 0.22713(15) 0.63503(13) 0.0143(4) Uani 1 1 d . . . . .


_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
C4 C3 1.508(11) . ?
C4 S1 1.816(8) . ?
C5 C6 1.489(10) . ?
C5 S1 1.818(7) . ?
C3 N1 1.513(10) . ?
C6 N1 1.501(9) . ?
N1 C2 1.524(10) . ?
C2 C1 1.515(10) . ?
C1 O1 1.427(8) . ?
O1 Cd1 2.445(5) . ?
Cl1 Cd1 2.6146(18) 4_556 ?
Cl1 Cd1 2.6636(19) . ?
Cl3 Cd1 2.5776(16) . ?
Cd1 Cl2 2.5742(18) . ?
Cd1 Cl2 2.5933(18) 4_456 ?
Cd1 Cl1 2.6147(18) 4_456 ?
Cl2 Cd1 2.5933(18) 4_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
C3 C4 S1 111.5(5) . . ?
C6 C5 S1 112.5(5) . . ?
C4 S1 C5 95.9(4) . . ?
C4 C3 N1 111.7(6) . . ?
C5 C6 N1 113.5(6) . . ?
C6 N1 C3 112.0(6) . . ?
C6 N1 C2 112.6(6) . . ?
C3 N1 C2 109.3(6) . . ?
C1 C2 N1 112.6(7) . . ?
O1 C1 C2 112.6(6) . . ?
C1 O1 Cd1 135.5(5) . . ?
Cd1 Cl1 Cd1 90.90(5) 4_556 . ?
O1 Cd1 Cl2 85.19(13) . . ?
O1 Cd1 Cl3 171.26(12) . . ?
Cl2 Cd1 Cl3 94.72(6) . . ?
O1 Cd1 Cl2 86.46(13) . 4_456 ?
Cl2 Cd1 Cl2 168.93(3) . 4_456 ?
Cl3 Cd1 Cl2 94.64(6) . 4_456 ?
O1 Cd1 Cl1 80.91(13) . 4_456 ?
Cl2 Cd1 Cl1 99.18(6) . 4_456 ?
Cl3 Cd1 Cl1 90.49(6) . 4_456 ?
Cl2 Cd1 Cl1 86.65(6) 4_456 4_456 ?
O1 Cd1 Cl1 89.31(13) . . ?
Cl2 Cd1 Cl1 86.02(6) . . ?
Cl3 Cd1 Cl1 99.41(5) . . ?
Cl2 Cd1 Cl1 86.62(6) 4_456 . ?
Cl1 Cd1 Cl1 168.44(4) 4_456 . ?
Cd1 Cl2 Cd1 93.43(5) . 4_556 ?

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
C3 C4 S1 C5 57.1(6) . . . . ?
C6 C5 S1 C4 -55.5(6) . . . . ?
S1 C4 C3 N1 -64.7(7) . . . . ?
S1 C5 C6 N1 61.8(7) . . . . ?
C5 C6 N1 C3 -60.2(8) . . . . ?
C5 C6 N1 C2 176.2(6) . . . . ?
C4 C3 N1 C6 61.4(8) . . . . ?
C4 C3 N1 C2 -173.1(6) . . . . ?
C6 N1 C2 C1 -70.1(8) . . . . ?
C3 N1 C2 C1 164.8(6) . . . . ?
N1 C2 C1 O1 -57.6(9) . . . . ?
C2 C1 O1 Cd1 -54.4(10) . . . . ?

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 H1E Cl3 0.96 2.29 3.081(6) 139.3 4_456
O1 H1E Cl1 0.96 2.76 3.285(5) 115.2 4_456
C2 H2B Cl2 0.97 2.70 3.518(8) 142.3 .
N1 H1 Cl1 0.98 2.34 3.179(6) 142.8 4_456
C6 H6B Cl3 0.97 2.85 3.431(8) 119.2 4_456
C6 H6A Cl2 0.97 2.80 3.310(7) 113.3 3_756
C6 H6A Cl3 0.97 2.77 3.692(8) 159.2 3_756
C5 H5B Cl1 0.97 2.75 3.715(8) 176.4 2_665
C5 H5A Cl2 0.97 2.98 3.872(8) 153.2 1_455
C5 H5A Cl3 0.97 2.88 3.525(7) 124.7 4_456
C4 H4B Cl1 0.97 2.86 3.565(8) 130.6 4_456
O1 H1E Cl3 0.96 2.29 3.081(6) 139.3 4_456
O1 H1E Cl1 0.96 2.76 3.285(5) 115.2 4_456
C2 H2B Cl2 0.97 2.70 3.518(8) 142.3 .
N1 H1 Cl1 0.98 2.34 3.179(6) 142.8 4_456
C6 H6B Cl3 0.97 2.85 3.431(8) 119.2 4_456
C6 H6A Cl2 0.97 2.80 3.310(7) 113.3 3_756
C6 H6A Cl3 0.97 2.77 3.692(8) 159.2 3_756
C5 H5B Cl1 0.97 2.75 3.715(8) 176.4 2_665
C5 H5A Cl2 0.97 2.98 3.872(8) 153.2 1_455
C5 H5A Cl3 0.97 2.88 3.525(7) 124.7 4_456
C4 H4B Cl1 0.97 2.86 3.565(8) 130.6 4_456
C4 H4B Cl1 0.97 2.86 3.565(8) 130.6 4_456
C5 H5A Cl3 0.97 2.88 3.525(7) 124.7 4_456
C5 H5A Cl2 0.97 2.98 3.872(8) 153.2 1_455
C5 H5B Cl1 0.97 2.75 3.715(8) 176.4 2_665
C6 H6A Cl3 0.97 2.77 3.692(8) 159.2 3_756
C6 H6A Cl2 0.97 2.80 3.310(7) 113.3 3_756
C6 H6B Cl3 0.97 2.85 3.431(8) 119.2 4_456
N1 H1 Cl1 0.98 2.34 3.179(6) 142.8 4_456
C2 H2B Cl2 0.97 2.70 3.518(8) 142.3 .
O1 H1E Cl1 0.96 2.76 3.285(5) 115.2 4_456
O1 H1E Cl3 0.96 2.29 3.081(6) 139.3 4_456
C4 H4B Cl1 0.97 2.86 3.565(8) 130.6 4_456
C5 H5A Cl3 0.97 2.88 3.525(7) 124.7 4_456
C5 H5A Cl2 0.97 2.98 3.872(8) 153.2 1_455
C5 H5B Cl1 0.97 2.75 3.715(8) 176.4 2_665
C6 H6A Cl3 0.97 2.77 3.692(8) 159.2 3_756
C6 H6A Cl2 0.97 2.80 3.310(7) 113.3 3_756
C6 H6B Cl3 0.97 2.85 3.431(8) 119.2 4_456
N1 H1 Cl1 0.98 2.34 3.179(6) 142.8 4_456
C2 H2B Cl2 0.97 2.70 3.518(8) 142.3 .
O1 H1E Cl1 0.96 2.76 3.285(5) 115.2 4_456
O1 H1E Cl3 0.96 2.29 3.081(6) 139.3 4_456

_refine_diff_density_max         1.004
_refine_diff_density_min         -1.512
_refine_diff_density_rms         0.161

