# Electronic Supplementary Material (ESI) for Chemical Communications.
# 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_mo_180629a_0m_5
_database_code_depnum_ccdc_archive 'CCDC 1965913'
loop_
_audit_author_name
_audit_author_address
TJU
;Tongji
China
;
_audit_update_record             
;
2019-11-15 deposited with the CCDC.	2020-01-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C4 H12 Cd Cl N O6 S2'
_chemical_formula_weight         382.12

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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.0898(9)
_cell_length_b                   8.7429(11)
_cell_length_c                   9.3861(11)
_cell_angle_alpha                113.630(4)
_cell_angle_beta                 100.423(4)
_cell_angle_gamma                106.839(4)
_cell_volume                     547.71(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9493
_cell_measurement_theta_min      3.05
_cell_measurement_theta_max      27.55

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.317
_exptl_crystal_F_000             376
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    2.626
_shelx_estimated_absorpt_T_min   0.583
_shelx_estimated_absorpt_T_max   0.779
_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      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-III CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            2521
_diffrn_reflns_av_unetI/netI     0.0153
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.048
_diffrn_reflns_theta_max         27.552
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             2521
_reflns_number_gt                2409
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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-2016/6 (Sheldrick, 2016)'
_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)+(0.0168P)²+0.8154P] 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         2521
_refine_ls_number_parameters     142
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0199
_refine_ls_R_factor_gt           0.0180
_refine_ls_wR_factor_ref         0.0480
_refine_ls_wR_factor_gt          0.0468
_refine_ls_goodness_of_fit_ref   1.190
_refine_ls_restrained_S_all      1.190
_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 0.500000 0.500000 0.500000 0.00752(7) Uani 1 2 d S . P . .
Cl1 Cl 1.15772(9) 0.28380(8) 0.39174(8) 0.01050(11) Uani 1 1 d . . . . .
S1 S 0.29303(8) 0.72333(8) 0.34696(8) 0.00902(12) Uani 1 1 d . . . . .
O1 O 0.1999(3) 0.7271(3) 0.4684(2) 0.0128(4) Uani 1 1 d . . . . .
N1 N -0.1701(3) 0.6790(3) 0.0954(3) 0.0138(4) Uani 1 1 d . . . . .
H1C H -0.103714 0.614841 0.109360 0.017 Uiso 1 1 calc R U . . .
H1D H -0.286059 0.597537 0.027041 0.017 Uiso 1 1 calc R U . . .
C1 C 0.4294(3) 0.9554(3) 0.4143(3) 0.0113(5) Uani 1 1 d . . . . .
H1A H 0.493110 0.962710 0.335137 0.014 Uiso 1 1 calc R U . . .
H1B H 0.349050 1.022237 0.416406 0.014 Uiso 1 1 calc R U . . .
Cd2 Cd 1.000000 0.500000 0.500000 0.00748(7) Uani 1 2 d S . P . .
S2 S 0.61818(8) 0.29392(8) 0.15233(7) 0.00756(12) Uani 1 1 d . . . . .
O2 O 0.1689(3) 0.6520(3) 0.1814(2) 0.0149(4) Uani 1 1 d . . . . .
C2 C 0.6001(3) 0.0675(3) 0.0427(3) 0.0116(5) Uani 1 1 d . . . . .
H2A H 0.661118 0.058703 -0.040943 0.014 Uiso 1 1 calc R U . . .
H2B H 0.663646 0.035920 0.120406 0.014 Uiso 1 1 calc R U . . .
O3 O 0.4225(3) 0.6359(3) 0.3489(2) 0.0134(4) Uani 1 1 d . . . . .
C3 C -0.0876(4) 0.7821(4) 0.0155(4) 0.0181(6) Uani 1 1 d . . . . .
H3A H -0.049425 0.706069 -0.069860 0.027 Uiso 1 1 calc R U . . .
H3B H 0.019498 0.892784 0.098649 0.027 Uiso 1 1 calc R U . . .
H3C H -0.178286 0.815606 -0.035181 0.027 Uiso 1 1 calc R U . . .
O4 O 0.5192(3) 0.2884(3) 0.2678(2) 0.0133(4) Uani 1 1 d . . . . .
C4 C -0.1773(4) 0.7970(4) 0.2581(3) 0.0174(6) Uani 1 1 d . . . . .
H4A H -0.233401 0.878965 0.247189 0.026 Uiso 1 1 calc R U . . .
H4B H -0.052546 0.869175 0.338579 0.026 Uiso 1 1 calc R U . . .
H4C H -0.250742 0.720749 0.295958 0.026 Uiso 1 1 calc R U . . .
O5 O 0.5359(3) 0.3388(3) 0.0325(2) 0.0146(4) Uani 1 1 d . . . . .
O6 O 0.8156(2) 0.4062(2) 0.2353(2) 0.0112(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
Cd1 O4 2.2916(18) 2_666 ?
Cd1 O4 2.2916(18) . ?
Cd1 O3 2.2975(18) . ?
Cd1 O3 2.2975(18) 2_666 ?
Cd1 Cl1 2.5851(7) 1_455 ?
Cd1 Cl1 2.5851(7) 2_766 ?
Cl1 Cd2 2.5612(6) . ?
S1 O2 1.451(2) . ?
S1 O3 1.4658(19) . ?
S1 O1 1.4708(19) . ?
S1 C1 1.776(3) . ?
O1 Cd2 2.3302(18) 1_455 ?
N1 C3 1.481(3) . ?
N1 C4 1.485(4) . ?
N1 H1C 0.9100 . ?
N1 H1D 0.9100 . ?
C1 C1 1.521(5) 2_676 ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
Cd2 O6 2.3209(18) 2_766 ?
Cd2 O6 2.3209(18) . ?
S2 O5 1.4480(19) . ?
S2 O6 1.4663(19) . ?
S2 O4 1.4671(19) . ?
S2 C2 1.773(3) . ?
C2 C2 1.524(5) 2_655 ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Cd1 O4 180.00(10) 2_666 . ?
O4 Cd1 O3 92.01(7) 2_666 . ?
O4 Cd1 O3 87.99(7) . . ?
O4 Cd1 O3 87.99(7) 2_666 2_666 ?
O4 Cd1 O3 92.01(7) . 2_666 ?
O3 Cd1 O3 180.0 . 2_666 ?
O4 Cd1 Cl1 94.01(5) 2_666 1_455 ?
O4 Cd1 Cl1 85.99(5) . 1_455 ?
O3 Cd1 Cl1 88.79(5) . 1_455 ?
O3 Cd1 Cl1 91.21(5) 2_666 1_455 ?
O4 Cd1 Cl1 85.99(5) 2_666 2_766 ?
O4 Cd1 Cl1 94.01(5) . 2_766 ?
O3 Cd1 Cl1 91.21(5) . 2_766 ?
O3 Cd1 Cl1 88.79(5) 2_666 2_766 ?
Cl1 Cd1 Cl1 180.0 1_455 2_766 ?
Cd2 Cl1 Cd1 103.62(2) . 1_655 ?
O2 S1 O3 112.37(12) . . ?
O2 S1 O1 113.78(12) . . ?
O3 S1 O1 112.77(11) . . ?
O2 S1 C1 106.21(12) . . ?
O3 S1 C1 105.58(12) . . ?
O1 S1 C1 105.27(12) . . ?
S1 O1 Cd2 133.30(11) . 1_455 ?
C3 N1 C4 113.4(2) . . ?
C3 N1 H1C 108.9 . . ?
C4 N1 H1C 108.9 . . ?
C3 N1 H1D 108.9 . . ?
C4 N1 H1D 108.9 . . ?
H1C N1 H1D 107.7 . . ?
C1 C1 S1 111.3(2) 2_676 . ?
C1 C1 H1A 109.4 2_676 . ?
S1 C1 H1A 109.4 . . ?
C1 C1 H1B 109.4 2_676 . ?
S1 C1 H1B 109.4 . . ?
H1A C1 H1B 108.0 . . ?
O6 Cd2 O6 180.0 2_766 . ?
O6 Cd2 O1 85.08(7) 2_766 2_666 ?
O6 Cd2 O1 94.93(7) . 2_666 ?
O6 Cd2 O1 94.92(7) 2_766 1_655 ?
O6 Cd2 O1 85.07(7) . 1_655 ?
O1 Cd2 O1 180.00(8) 2_666 1_655 ?
O6 Cd2 Cl1 92.50(5) 2_766 2_766 ?
O6 Cd2 Cl1 87.50(5) . 2_766 ?
O1 Cd2 Cl1 92.75(5) 2_666 2_766 ?
O1 Cd2 Cl1 87.25(5) 1_655 2_766 ?
O6 Cd2 Cl1 87.50(5) 2_766 . ?
O6 Cd2 Cl1 92.50(5) . . ?
O1 Cd2 Cl1 87.25(5) 2_666 . ?
O1 Cd2 Cl1 92.75(5) 1_655 . ?
Cl1 Cd2 Cl1 180.00(2) 2_766 . ?
O5 S2 O6 112.37(12) . . ?
O5 S2 O4 113.52(12) . . ?
O6 S2 O4 113.09(11) . . ?
O5 S2 C2 107.48(12) . . ?
O6 S2 C2 105.17(11) . . ?
O4 S2 C2 104.34(12) . . ?
C2 C2 S2 111.1(2) 2_655 . ?
C2 C2 H2A 109.4 2_655 . ?
S2 C2 H2A 109.4 . . ?
C2 C2 H2B 109.4 2_655 . ?
S2 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
S1 O3 Cd1 132.21(11) . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
S2 O4 Cd1 135.78(12) . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
S2 O6 Cd2 129.34(11) . . ?

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
O2 S1 O1 Cd2 66.32(18) . . . 1_455 ?
O3 S1 O1 Cd2 -63.18(18) . . . 1_455 ?
C1 S1 O1 Cd2 -177.80(14) . . . 1_455 ?
O2 S1 C1 C1 -178.1(2) . . . 2_676 ?
O3 S1 C1 C1 -58.6(3) . . . 2_676 ?
O1 S1 C1 C1 60.9(3) . . . 2_676 ?
O5 S2 C2 C2 -63.3(3) . . . 2_655 ?
O6 S2 C2 C2 176.7(2) . . . 2_655 ?
O4 S2 C2 C2 57.5(3) . . . 2_655 ?
O2 S1 O3 Cd1 -128.53(15) . . . . ?
O1 S1 O3 Cd1 1.7(2) . . . . ?
C1 S1 O3 Cd1 116.11(16) . . . . ?
O5 S2 O4 Cd1 -78.51(19) . . . . ?
O6 S2 O4 Cd1 51.1(2) . . . . ?
C2 S2 O4 Cd1 164.79(16) . . . . ?
O5 S2 O6 Cd2 150.17(13) . . . . ?
O4 S2 O6 Cd2 20.03(18) . . . . ?
C2 S2 O6 Cd2 -93.21(15) . . . . ?

_refine_diff_density_max         0.407
_refine_diff_density_min         -0.565
_refine_diff_density_rms         0.106

