# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 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_2
_database_code_depnum_ccdc_archive 'CCDC 1987563'
loop_
_audit_author_name
_audit_author_address
'Weixiong Zhang'
;School of Chemistry, Sun Yat Sen University
China
;
_audit_update_record             
;
2020-03-02 deposited with the CCDC.	2021-02-19 downloaded from the CCDC.
;
_audit_creation_date             2019-08-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C12 Cd2 K4 N12 Ni2 S12)'
_chemical_formula_sum            'C6 Cd K2 N6 Ni S6'
_chemical_formula_weight         597.79
_chemical_melting_point          ?
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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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'
Ni Ni 0.3393 1.1124 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.7661(12)
_cell_length_b                   8.4062(9)
_cell_length_c                   12.1501(12)
_cell_angle_alpha                90
_cell_angle_beta                 90.077(4)
_cell_angle_gamma                90
_cell_volume                     895.34(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7254
_cell_measurement_temperature    293
_cell_measurement_theta_max      54.79
_cell_measurement_theta_min      6.71
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.402
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.5002
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ABSCOR
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.217
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_unetI/netI     0.0282
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7415
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.984
_diffrn_reflns_theta_min         3.353
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1603
_reflns_number_total             1750
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         1.212
_refine_diff_density_min         -1.135
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     103
_refine_ls_number_reflns         1750
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0305
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0341P)²+1.6602P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0780
_refine_ls_wR_factor_ref         0.0800
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.5000 0.5000 0.5000 0.03411(14) Uani 1 2 d S T P . .
Ni1 Ni 0.5000 0.5000 0.0000 0.02806(16) Uani 1 2 d S T P . .
K1 K 0.50942(14) 0.85315(17) 0.23344(18) 0.1191(7) Uani 1 1 d . . . . .
S1 S 0.26587(10) 0.57387(13) 0.35839(7) 0.0422(2) Uani 1 1 d . . . . .
S2 S 0.71395(10) 0.56869(12) 0.34656(7) 0.0391(2) Uani 1 1 d . . . . .
S3 S 0.49663(10) 0.20065(12) 0.41836(10) 0.0508(3) Uani 1 1 d . . . . .
N1 N 0.4088(4) 0.5100(4) 0.1570(3) 0.0414(8) Uani 1 1 d . . . . .
N2 N 0.6966(3) 0.6172(4) 0.0527(2) 0.0402(7) Uani 1 1 d . . . . .
N3 N 0.3970(4) 0.7152(4) -0.0369(3) 0.0490(8) Uani 1 1 d . . . . .
C1 C 0.3499(4) 0.5310(4) 0.2399(3) 0.0325(7) Uani 1 1 d . . . . .
C2 C 0.8217(4) 0.6955(4) 0.4162(3) 0.0347(7) Uani 1 1 d . . . . .
C3 C 0.6778(4) 0.1532(4) 0.4366(3) 0.0343(7) 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 S1 2.7475(9) 3_666 ?
Cd1 S1 2.7475(9) . ?
Cd1 S2 2.7084(9) 3_666 ?
Cd1 S2 2.7085(9) . ?
Cd1 S3 2.7050(10) 3_666 ?
Cd1 S3 2.7050(10) . ?
Ni1 N1 2.071(3) 3_665 ?
Ni1 N1 2.071(3) . ?
Ni1 N2 2.085(3) 3_665 ?
Ni1 N2 2.085(3) . ?
Ni1 N3 2.071(3) 3_665 ?
Ni1 N3 2.071(3) . ?
K1 S1 3.5190(17) . ?
K1 S1 3.2410(16) 2 ?
K1 S2 3.1803(16) 2_655 ?
K1 S2 3.2886(16) . ?
K1 S3 3.687(2) 1_565 ?
K1 N1 3.156(4) . ?
K1 N2 3.385(4) . ?
K1 C1 3.502(4) 2 ?
K1 C1 3.048(4) . ?
S1 K1 3.2410(16) 2_545 ?
S1 C1 1.658(4) . ?
S2 K1 3.1803(16) 2_645 ?
S2 C2 1.656(4) . ?
S3 K1 3.687(2) 1_545 ?
S3 C3 1.652(3) . ?
N1 C1 1.146(5) . ?
N2 C3 1.150(4) 2_655 ?
N3 C2 1.150(5) 4_575 ?
C1 K1 3.503(4) 2_545 ?
C2 N3 1.150(5) 4_676 ?
C3 N2 1.150(4) 2_645 ?

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
S1 Cd1 S1 180.0 3_666 . ?
S2 Cd1 S1 92.19(3) 3_666 3_666 ?
S2 Cd1 S1 87.81(3) . 3_666 ?
S2 Cd1 S1 87.81(3) 3_666 . ?
S2 Cd1 S1 92.19(3) . . ?
S2 Cd1 S2 180.0 3_666 . ?
S3 Cd1 S1 88.44(3) 3_666 3_666 ?
S3 Cd1 S1 91.56(3) 3_666 . ?
S3 Cd1 S1 88.44(3) . . ?
S3 Cd1 S1 91.56(3) . 3_666 ?
S3 Cd1 S2 87.31(3) . . ?
S3 Cd1 S2 92.69(3) 3_666 . ?
S3 Cd1 S2 87.31(3) 3_666 3_666 ?
S3 Cd1 S2 92.69(3) . 3_666 ?
S3 Cd1 S3 180.0 3_666 . ?
N1 Ni1 N1 180.0 . 3_665 ?
N1 Ni1 N2 91.03(12) 3_665 3_665 ?
N1 Ni1 N2 88.97(12) . 3_665 ?
N1 Ni1 N2 88.97(12) 3_665 . ?
N1 Ni1 N2 91.03(12) . . ?
N2 Ni1 N2 180.0 3_665 . ?
N3 Ni1 N1 90.25(13) 3_665 . ?
N3 Ni1 N1 89.75(13) . . ?
N3 Ni1 N1 89.75(13) 3_665 3_665 ?
N3 Ni1 N1 90.25(13) . 3_665 ?
N3 Ni1 N2 90.79(13) 3_665 3_665 ?
N3 Ni1 N2 89.21(13) 3_665 . ?
N3 Ni1 N2 89.21(13) . 3_665 ?
N3 Ni1 N2 90.79(13) . . ?
N3 Ni1 N3 180.0 3_665 . ?
S1 K1 S1 94.51(3) 2 . ?
S1 K1 S2 164.89(5) 2 . ?
S1 K1 S3 74.51(4) 2 1_565 ?
S1 K1 S3 104.28(6) . 1_565 ?
S1 K1 N2 118.25(8) 2 . ?
S1 K1 C1 28.12(6) 2 2 ?
S2 K1 S1 97.83(4) 2_655 2 ?
S2 K1 S1 167.22(5) 2_655 . ?
S2 K1 S1 70.45(3) . . ?
S2 K1 S2 97.27(3) 2_655 . ?
S2 K1 S3 109.78(6) . 1_565 ?
S2 K1 S3 76.04(4) 2_655 1_565 ?
S2 K1 N2 76.42(7) 2_655 . ?
S2 K1 N2 65.21(6) . . ?
S2 K1 C1 118.12(7) 2_655 2 ?
S2 K1 C1 139.61(8) . 2 ?
N1 K1 S1 102.38(8) . 2 ?
N1 K1 S1 49.28(6) . . ?
N1 K1 S2 67.07(7) . . ?
N1 K1 S2 130.07(9) . 2_655 ?
N1 K1 S3 153.48(8) . 1_565 ?
N1 K1 N2 53.77(8) . . ?
N1 K1 C1 99.58(9) . 2 ?
N2 K1 S1 100.59(7) . . ?
N2 K1 S3 151.02(6) . 1_565 ?
N2 K1 C1 138.32(9) . 2 ?
C1 K1 S1 28.09(7) . . ?
C1 K1 S1 72.46(7) 2 . ?
C1 K1 S1 100.14(7) . 2 ?
C1 K1 S2 65.99(7) . . ?
C1 K1 S2 149.75(10) . 2_655 ?
C1 K1 S3 64.99(6) 2 1_565 ?
C1 K1 S3 132.36(9) . 1_565 ?
C1 K1 N1 21.20(9) . . ?
C1 K1 N2 73.67(9) . . ?
C1 K1 C1 87.95(5) . 2 ?
Cd1 S1 K1 129.90(5) . 2_545 ?
Cd1 S1 K1 88.15(4) . . ?
K1 S1 K1 133.26(3) 2_545 . ?
C1 S1 Cd1 99.33(12) . . ?
C1 S1 K1 84.74(12) . 2_545 ?
C1 S1 K1 59.97(12) . . ?
Cd1 S2 K1 93.73(4) . . ?
Cd1 S2 K1 128.16(5) . 2_645 ?
K1 S2 K1 134.59(3) 2_645 . ?
C2 S2 Cd1 100.40(12) . . ?
C2 S2 K1 95.07(12) . 2_645 ?
C2 S2 K1 93.20(13) . . ?
Cd1 S3 K1 163.77(5) . 1_545 ?
C3 S3 Cd1 99.52(12) . . ?
C3 S3 K1 81.98(12) . 1_545 ?
Ni1 N1 K1 101.53(12) . . ?
C1 N1 Ni1 172.1(3) . . ?
C1 N1 K1 74.1(2) . . ?
Ni1 N2 K1 94.30(11) . . ?
C3 N2 Ni1 162.0(3) 2_655 . ?
C3 N2 K1 103.7(2) 2_655 . ?
C2 N3 Ni1 158.0(3) 4_575 . ?
K1 C1 K1 142.58(12) . 2_545 ?
S1 C1 K1 67.14(11) . 2_545 ?
S1 C1 K1 91.94(15) . . ?
N1 C1 K1 114.9(3) . 2_545 ?
N1 C1 K1 84.7(2) . . ?
N1 C1 S1 176.3(3) . . ?
N3 C2 S2 178.9(3) 4_676 . ?
N2 C3 S3 178.3(3) 2_645 . ?

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
Cd1 S1 C1 K1 -82.37(8) . . . . ?
Cd1 S1 C1 K1 129.62(6) . . . 2_545 ?
K1 S1 C1 K1 -148.01(8) . . . 2_545 ?
K1 S1 C1 K1 148.01(8) 2_545 . . . ?
K1 N1 C1 K1 146.8(2) . . . 2_545 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1987564'
loop_
_audit_author_name
_audit_author_address
'Weixiong Zhang'
;School of Chemistry, Sun Yat Sen University
China
;
_audit_update_record             
;
2020-03-02 deposited with the CCDC.	2021-02-19 downloaded from the CCDC.
;
_audit_creation_date             2019-08-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C6 Cd N6 Ni S6, 2(C2 H8 N)'
_chemical_formula_sum            'C10 H16 Cd N8 Ni S6'
_chemical_formula_weight         611.78
_chemical_melting_point          ?
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.4631(11)
_cell_length_b                   8.5101(9)
_cell_length_c                   8.9359(9)
_cell_angle_alpha                71.115(3)
_cell_angle_beta                 72.732(4)
_cell_angle_gamma                65.157(4)
_cell_volume                     542.80(11)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    4615
_cell_measurement_temperature    293
_cell_measurement_theta_max      54.79
_cell_measurement_theta_min      6.13
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.436
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.3416
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ABSCOR
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.872
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             304
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0825
_diffrn_reflns_av_unetI/netI     0.0855
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4758
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         3.064
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1839
_reflns_number_total             2127
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.679
_refine_diff_density_min         -0.952
_refine_diff_density_rms         0.191
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     123
_refine_ls_number_reflns         2127
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0362
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0370P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0868
_refine_ls_wR_factor_ref         0.0917
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups, All N(H,H) groups
2.a Riding coordinates:
 N4(H4A,H4B)
2.b Idealised Me refined as rotating group:
 C4(H4C,H4D,H4E), C5(H5A,H5B,H5C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.5000 0.5000 0.5000 0.03675(15) Uani 1 2 d S T P . .
Ni1 Ni 1.0000 0.0000 1.0000 0.02356(16) Uani 1 2 d S T P . .
S1 S 0.20828(11) 0.80413(10) 0.50040(9) 0.0379(2) Uani 1 1 d . . . . .
S2 S 0.48494(11) 0.47094(10) 0.80457(9) 0.0355(2) Uani 1 1 d . . . . .
S3 S 1.27430(16) 0.31109(15) 0.55706(12) 0.0558(3) Uani 1 1 d . . . . .
N1 N 0.1112(4) 0.8834(3) 0.8040(3) 0.0334(6) Uani 1 1 d . . . . .
N2 N 0.7863(3) 0.1801(3) 0.8910(3) 0.0351(6) Uani 1 1 d . . . . .
N3 N 1.1441(4) 0.1748(3) 0.8779(4) 0.0423(7) Uani 1 1 d . . . . .
C1 C 0.1594(4) 0.8492(3) 0.6798(4) 0.0277(7) Uani 1 1 d . . . . .
C2 C 0.6647(4) 0.2994(4) 0.8506(3) 0.0264(6) Uani 1 1 d . . . . .
C3 C 1.1980(4) 0.2322(4) 0.7471(4) 0.0349(7) Uani 1 1 d . . . . .
N4 N 0.2186(4) 0.1877(4) 0.2295(6) 0.0862(18) Uani 1 1 d . . . . .
H4A H 0.1651 0.1287 0.2021 0.129 Uiso 1 1 d R . . . .
H4B H 0.1866 0.1606 0.3448 0.129 Uiso 1 1 d R . . . .
C4 C 0.1299(5) 0.3763(4) 0.1774(5) 0.0516(10) Uani 1 1 d . . . . .
H4C H 0.1672 0.4130 0.0634 0.077 Uiso 1 1 calc GR . . . .
H4D H 0.1592 0.4378 0.2322 0.077 Uiso 1 1 calc GR . . . .
H4E H 0.0041 0.4040 0.2019 0.077 Uiso 1 1 calc GR . . . .
C5 C 0.4066(5) 0.1122(5) 0.1900(6) 0.0580(11) Uani 1 1 d . . . . .
H5A H 0.4438 0.1384 0.0751 0.087 Uiso 1 1 calc GR . . . .
H5B H 0.4448 -0.0143 0.2311 0.087 Uiso 1 1 calc GR . . . .
H5C H 0.4580 0.1617 0.2371 0.087 Uiso 1 1 calc GR . . . .


_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 S1 2.7250(7) . ?
Cd1 S1 2.7250(7) 2_666 ?
Cd1 S2 2.6210(8) . ?
Cd1 S2 2.6210(8) 2_666 ?
Cd1 S3 2.8222(11) 1_455 ?
Cd1 S3 2.8222(11) 2_766 ?
Ni1 N1 2.073(2) 2_667 ?
Ni1 N1 2.073(2) 1_645 ?
Ni1 N2 2.079(3) 2_757 ?
Ni1 N2 2.079(3) . ?
Ni1 N3 2.139(3) 2_757 ?
Ni1 N3 2.139(3) . ?
S1 C1 1.661(3) . ?
S2 C2 1.653(3) . ?
S3 Cd1 2.8221(11) 1_655 ?
S3 C3 1.652(3) . ?
N1 Ni1 2.073(2) 1_465 ?
N1 C1 1.151(4) . ?
N2 C2 1.151(4) . ?
N3 C3 1.146(4) . ?
N4 H4A 0.9242 . ?
N4 H4B 0.9595 . ?
N4 C4 1.438(4) . ?
N4 C5 1.422(4) . ?
C4 H4C 0.9600 . ?
C4 H4D 0.9600 . ?
C4 H4E 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 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
S1 Cd1 S1 180.0 . 2_666 ?
S1 Cd1 S3 88.53(3) 2_666 2_766 ?
S1 Cd1 S3 88.54(3) . 1_455 ?
S1 Cd1 S3 91.47(3) . 2_766 ?
S1 Cd1 S3 91.47(3) 2_666 1_455 ?
S2 Cd1 S1 89.30(2) 2_666 2_666 ?
S2 Cd1 S1 90.70(2) . 2_666 ?
S2 Cd1 S1 90.70(2) 2_666 . ?
S2 Cd1 S1 89.30(2) . . ?
S2 Cd1 S2 180.0 . 2_666 ?
S2 Cd1 S3 95.48(3) 2_666 2_766 ?
S2 Cd1 S3 84.52(3) . 2_766 ?
S2 Cd1 S3 95.48(3) . 1_455 ?
S2 Cd1 S3 84.52(3) 2_666 1_455 ?
S3 Cd1 S3 180.0 2_766 1_455 ?
N1 Ni1 N1 180.0 2_667 1_645 ?
N1 Ni1 N2 89.40(10) 2_667 . ?
N1 Ni1 N2 90.60(10) 1_645 . ?
N1 Ni1 N2 89.40(10) 1_645 2_757 ?
N1 Ni1 N2 90.60(10) 2_667 2_757 ?
N1 Ni1 N3 87.03(11) 2_667 2_757 ?
N1 Ni1 N3 87.04(11) 1_645 . ?
N1 Ni1 N3 92.96(11) 2_667 . ?
N1 Ni1 N3 92.97(11) 1_645 2_757 ?
N2 Ni1 N2 180.0 2_757 . ?
N2 Ni1 N3 90.19(12) . 2_757 ?
N2 Ni1 N3 90.20(12) 2_757 . ?
N2 Ni1 N3 89.80(12) 2_757 2_757 ?
N2 Ni1 N3 89.80(12) . . ?
N3 Ni1 N3 180.0 2_757 . ?
C1 S1 Cd1 107.23(10) . . ?
C2 S2 Cd1 104.73(10) . . ?
C3 S3 Cd1 116.76(14) . 1_655 ?
C1 N1 Ni1 167.7(2) . 1_465 ?
C2 N2 Ni1 166.5(3) . . ?
C3 N3 Ni1 136.8(3) . . ?
N1 C1 S1 174.4(3) . . ?
N2 C2 S2 176.4(3) . . ?
N3 C3 S3 178.4(3) . . ?
H4A N4 H4B 101.7 . . ?
C4 N4 H4A 109.1 . . ?
C4 N4 H4B 105.9 . . ?
C5 N4 H4A 111.6 . . ?
C5 N4 H4B 107.1 . . ?
C5 N4 C4 119.7(3) . . ?
N4 C4 H4C 109.5 . . ?
N4 C4 H4D 109.5 . . ?
N4 C4 H4E 109.5 . . ?
H4C C4 H4D 109.5 . . ?
H4C C4 H4E 109.5 . . ?
H4D C4 H4E 109.5 . . ?
N4 C5 H5A 109.5 . . ?
N4 C5 H5B 109.5 . . ?
N4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1987565'
loop_
_audit_author_name
_audit_author_address
'Weixiong Zhang'
;School of Chemistry, Sun Yat Sen University
China
;
_audit_update_record             
;
2020-03-18 deposited with the CCDC.	2021-02-19 downloaded from the CCDC.
;
_audit_creation_date             2020-03-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C6 Cd Mn N6 S6, 2(C2 H8 N)'
_chemical_formula_sum            'C10 H16 Cd Mn N8 S6'
_chemical_formula_weight         608.01
_chemical_melting_point          ?
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'
Mn Mn 0.3368 0.7283 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.4947(5)
_cell_length_b                   8.5338(5)
_cell_length_c                   9.1091(5)
_cell_angle_alpha                70.8069(17)
_cell_angle_beta                 72.2977(19)
_cell_angle_gamma                65.8732(16)
_cell_volume                     558.01(6)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    4493
_cell_measurement_temperature    293
_cell_measurement_theta_max      54.81
_cell_measurement_theta_min      6.16
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.092
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.3416
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ABSCOR
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.809
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             301
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4403
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.990
_diffrn_reflns_theta_min         3.078
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1912
_reflns_number_total             2176
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.447
_refine_diff_density_min         -0.575
_refine_diff_density_rms         0.133
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     123
_refine_ls_number_reflns         2176
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0395
_refine_ls_restrained_S_all      1.088
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0553P)²+0.9630P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1078
_refine_ls_wR_factor_ref         0.1111
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups, All N(H,H) groups
2.a Riding coordinates:
 N4(H4a,H4b)
2.b Idealised Me refined as rotating group:
 C4(H4c,H4d,H4e), C5(H5a,H5b,H5c)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.5000 0.5000 0.5000 0.03564(18) Uani 1 2 d S T P . .
Mn1 Mn 1.0000 0.0000 1.0000 0.0195(2) Uani 1 2 d S T P . .
S1 S 0.20836(16) 0.80311(16) 0.49513(13) 0.0425(3) Uani 1 1 d . . . . .
S2 S 0.47674(15) 0.47495(15) 0.80295(12) 0.0389(3) Uani 1 1 d . . . . .
S3 S 1.2802(2) 0.3108(2) 0.55491(17) 0.0617(4) Uani 1 1 d . . . . .
N1 N 0.1243(6) 0.8770(6) 0.7922(5) 0.0435(9) Uani 1 1 d . . . . .
N2 N 0.7755(5) 0.1861(6) 0.8808(5) 0.0460(10) Uani 1 1 d . . . . .
N3 N 1.1544(6) 0.1900(6) 0.8756(5) 0.0499(10) Uani 1 1 d . . . . .
C1 C 0.1661(5) 0.8459(5) 0.6707(5) 0.0322(9) Uani 1 1 d . . . . .
C2 C 0.6543(6) 0.3052(6) 0.8452(4) 0.0317(9) Uani 1 1 d . . . . .
C3 C 1.2071(6) 0.2418(6) 0.7440(6) 0.0395(10) Uani 1 1 d . . . . .
N4 N 0.2188(7) 0.1880(7) 0.2261(10) 0.099(3) Uani 1 1 d . . . . .
H4A H 0.1653 0.1290 0.1987 0.149 Uiso 1 1 d R . . . .
H4B H 0.1868 0.1609 0.3414 0.149 Uiso 1 1 d R . . . .
C4 C 0.1310(8) 0.3770(7) 0.1838(7) 0.0550(13) Uani 1 1 d . . . . .
H4C H 0.1569 0.4189 0.0708 0.082 Uiso 1 1 calc GR . . . .
H4D H 0.1715 0.4334 0.2330 0.082 Uiso 1 1 calc GR . . . .
H4E H 0.0063 0.4040 0.2197 0.082 Uiso 1 1 calc GR . . . .
C5 C 0.4082(8) 0.1160(8) 0.1914(8) 0.0632(15) Uani 1 1 d . . . . .
H5A H 0.4488 0.1226 0.0797 0.095 Uiso 1 1 calc GR . . . .
H5B H 0.4468 -0.0052 0.2488 0.095 Uiso 1 1 calc GR . . . .
H5C H 0.4553 0.1825 0.2225 0.095 Uiso 1 1 calc GR . . . .


_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 S1 2.7537(11) 2_666 ?
Cd1 S1 2.7537(11) . ?
Cd1 S2 2.6486(10) 2_666 ?
Cd1 S2 2.6486(10) . ?
Cd1 S3 2.7766(14) 1_455 ?
Cd1 S3 2.7766(14) 2_766 ?
Mn1 N1 2.232(4) 2_667 ?
Mn1 N1 2.232(4) 1_645 ?
Mn1 N2 2.233(4) . ?
Mn1 N2 2.233(4) 2_757 ?
Mn1 N3 2.294(4) 2_757 ?
Mn1 N3 2.294(4) . ?
S1 C1 1.657(4) . ?
S2 C2 1.650(4) . ?
S3 Cd1 2.7765(14) 1_655 ?
S3 C3 1.637(5) . ?
N1 Mn1 2.232(4) 1_465 ?
N1 C1 1.140(5) . ?
N2 C2 1.153(6) . ?
N3 C3 1.149(6) . ?
N4 H4A 0.9283 . ?
N4 H4B 0.9738 . ?
N4 C4 1.445(7) . ?
N4 C5 1.441(8) . ?
C4 H4C 0.9600 . ?
C4 H4D 0.9600 . ?
C4 H4E 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 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
S1 Cd1 S1 180.0 2_666 . ?
S1 Cd1 S3 88.62(5) . 1_455 ?
S1 Cd1 S3 88.62(5) 2_666 2_766 ?
S1 Cd1 S3 91.38(5) 2_666 1_455 ?
S1 Cd1 S3 91.38(5) . 2_766 ?
S2 Cd1 S1 89.25(3) . . ?
S2 Cd1 S1 90.75(3) 2_666 . ?
S2 Cd1 S1 90.75(3) . 2_666 ?
S2 Cd1 S1 89.25(3) 2_666 2_666 ?
S2 Cd1 S2 180.0 2_666 . ?
S2 Cd1 S3 84.47(4) 2_666 1_455 ?
S2 Cd1 S3 84.47(4) . 2_766 ?
S2 Cd1 S3 95.53(4) 2_666 2_766 ?
S2 Cd1 S3 95.53(4) . 1_455 ?
S3 Cd1 S3 180.0 2_766 1_455 ?
N1 Mn1 N1 180.0 2_667 1_645 ?
N1 Mn1 N2 89.84(15) 1_645 . ?
N1 Mn1 N2 90.16(15) 1_645 2_757 ?
N1 Mn1 N2 90.16(15) 2_667 . ?
N1 Mn1 N2 89.84(15) 2_667 2_757 ?
N1 Mn1 N3 92.55(16) 1_645 2_757 ?
N1 Mn1 N3 87.45(16) 2_667 2_757 ?
N1 Mn1 N3 92.55(16) 2_667 . ?
N1 Mn1 N3 87.45(16) 1_645 . ?
N2 Mn1 N2 180.0 . 2_757 ?
N2 Mn1 N3 89.39(17) . 2_757 ?
N2 Mn1 N3 90.61(17) 2_757 2_757 ?
N2 Mn1 N3 90.61(17) . . ?
N2 Mn1 N3 89.39(17) 2_757 . ?
N3 Mn1 N3 180.0 2_757 . ?
C1 S1 Cd1 104.83(15) . . ?
C2 S2 Cd1 102.71(14) . . ?
C3 S3 Cd1 112.62(18) . 1_655 ?
C1 N1 Mn1 166.1(4) . 1_465 ?
C2 N2 Mn1 163.2(4) . . ?
C3 N3 Mn1 131.9(4) . . ?
N1 C1 S1 174.9(4) . . ?
N2 C2 S2 177.4(4) . . ?
N3 C3 S3 178.1(5) . . ?
H4A N4 H4B 102.9 . . ?
C4 N4 H4A 111.1 . . ?
C4 N4 H4B 102.5 . . ?
C5 N4 H4A 113.6 . . ?
C5 N4 H4B 104.8 . . ?
C5 N4 C4 119.6(5) . . ?
N4 C4 H4C 109.5 . . ?
N4 C4 H4D 109.5 . . ?
N4 C4 H4E 109.5 . . ?
H4C C4 H4D 109.5 . . ?
H4C C4 H4E 109.5 . . ?
H4D C4 H4E 109.5 . . ?
N4 C5 H5A 109.5 . . ?
N4 C5 H5B 109.5 . . ?
N4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 1987566'
loop_
_audit_author_name
_audit_author_address
'Weixiong Zhang'
;School of Chemistry, Sun Yat Sen University
China
;
_audit_update_record             
;
2020-03-02 deposited with the CCDC.	2021-02-19 downloaded from the CCDC.
;
_audit_creation_date             2019-08-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.12(C24 Cd8 N24 S24), 1(C3 H9 S1)'
_chemical_formula_sum            'C6 H9 Cd N3 S4'
_chemical_formula_weight         363.79
_chemical_melting_point          ?
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'
N N 0.0061 0.0033 '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'

_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.
;
_space_group_crystal_system      cubic
_space_group_IT_number           205
_space_group_name_H-M_alt        'P a -3'
_space_group_name_Hall           '-P 2ac 2ab 3'
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'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
'-z, -x, -y'
'-z-1/2, x-1/2, y'
'z-1/2, x, -y-1/2'
'z, -x-1/2, y-1/2'
'-y, -z, -x'
'y, -z-1/2, x-1/2'
'-y-1/2, z-1/2, x'
'y-1/2, z, -x-1/2'

_cell_length_a                   13.7475(4)
_cell_length_b                   13.7475(4)
_cell_length_c                   13.7475(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2598.2(2)
_cell_formula_units_Z            8.00016
_cell_measurement_reflns_used    11398
_cell_measurement_temperature    298
_cell_measurement_theta_max      54.90
_cell_measurement_theta_min      6.63
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.291
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.3082
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ABSCOR
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.860
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_av_unetI/netI     0.0240
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14241
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.449
_diffrn_reflns_theta_min         3.314
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                844
_reflns_number_total             996
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al.,  2007)'
_refine_diff_density_max         0.966
_refine_diff_density_min         -0.615
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     45
_refine_ls_number_reflns         996
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0292
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0363P)²+1.6797P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0803
_refine_ls_wR_factor_ref         0.0825
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group:
 C2(H2a,H2b,H2c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.5000 0.0000 0.5000 0.03236(17) Uani 1 6 d S T P . .
Cd2 Cd 0.5000 0.5000 0.5000 0.02957(17) Uani 1 6 d S T P . .
S1 S 0.42589(6) 0.16011(4) 0.41159(5) 0.0571(3) Uani 1 1 d . . . . .
N1 N 0.48628(17) 0.33055(17) 0.50517(16) 0.0489(6) Uani 1 1 d . . . . .
C1 C 0.46199(17) 0.25965(16) 0.46787(18) 0.0365(5) Uani 1 1 d . . . . .
S2 S 0.75516(5) 0.74484(5) 0.25516(5) 0.0455(4) Uani 1 3 d S T P . .
C2 C 0.6999(3) 0.6427(4) 0.3122(3) 0.1020(15) Uani 1 1 d . . . . .
H2A H 0.6794 0.5971 0.2634 0.153 Uiso 1 1 calc GR . . . .
H2B H 0.6445 0.6638 0.3491 0.153 Uiso 1 1 calc GR . . . .
H2C H 0.7459 0.6121 0.3548 0.153 Uiso 1 1 calc GR . . . .


_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 S1 2.7130(6) 23_655 ?
Cd1 S1 2.7130(6) 20_566 ?
Cd1 S1 2.7130(6) 11_556 ?
Cd1 S1 2.7130(6) 13_656 ?
Cd1 S1 2.7130(6) 8_645 ?
Cd1 S1 2.7130(6) . ?
Cd2 N1 2.338(2) 21_666 ?
Cd2 N1 2.338(2) 13_666 ?
Cd2 N1 2.338(2) 5 ?
Cd2 N1 2.338(2) . ?
Cd2 N1 2.338(2) 9 ?
Cd2 N1 2.338(2) 17_666 ?
S1 C1 1.648(2) . ?
N1 C1 1.151(3) . ?
S2 C2 1.778(3) 6_566 ?
S2 C2 1.778(3) 12_664 ?
S2 C2 1.778(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
S1 Cd1 S1 180.00(3) 23_655 11_556 ?
S1 Cd1 S1 83.72(2) 8_645 13_656 ?
S1 Cd1 S1 96.28(2) 8_645 . ?
S1 Cd1 S1 96.28(2) 20_566 13_656 ?
S1 Cd1 S1 96.28(2) 11_556 . ?
S1 Cd1 S1 83.72(2) 20_566 . ?
S1 Cd1 S1 83.72(2) 23_655 8_645 ?
S1 Cd1 S1 96.28(2) 23_655 20_566 ?
S1 Cd1 S1 96.28(2) 11_556 8_645 ?
S1 Cd1 S1 83.72(2) 23_655 . ?
S1 Cd1 S1 180.000(15) 20_566 8_645 ?
S1 Cd1 S1 83.72(2) 11_556 20_566 ?
S1 Cd1 S1 96.28(2) 23_655 13_656 ?
S1 Cd1 S1 83.72(2) 11_556 13_656 ?
S1 Cd1 S1 180.0 13_656 . ?
N1 Cd2 N1 180.0 21_666 9 ?
N1 Cd2 N1 92.73(8) 13_666 5 ?
N1 Cd2 N1 92.73(8) 9 17_666 ?
N1 Cd2 N1 180.0 5 17_666 ?
N1 Cd2 N1 87.27(8) 21_666 17_666 ?
N1 Cd2 N1 87.27(8) 21_666 13_666 ?
N1 Cd2 N1 92.73(8) 21_666 . ?
N1 Cd2 N1 87.27(8) 9 . ?
N1 Cd2 N1 180.0 13_666 . ?
N1 Cd2 N1 92.73(8) 21_666 5 ?
N1 Cd2 N1 92.73(8) 17_666 . ?
N1 Cd2 N1 87.27(8) 13_666 17_666 ?
N1 Cd2 N1 92.73(8) 9 13_666 ?
N1 Cd2 N1 87.27(8) 9 5 ?
N1 Cd2 N1 87.27(8) 5 . ?
C1 S1 Cd1 110.50(8) . . ?
C1 N1 Cd2 148.6(2) . . ?
N1 C1 S1 178.2(2) . . ?
C2 S2 C2 100.24(17) 6_566 12_664 ?
C2 S2 C2 100.24(17) 6_566 . ?
C2 S2 C2 100.24(17) 12_664 . ?

_olex2_submission_special_instructions 'No special instructions were received'
