# Electronic Supplementary Material (ESI) for Materials Horizons.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_11
_database_code_depnum_ccdc_archive 'CCDC 2232734'
loop_
_audit_author_name
_audit_author_address
'HaoHong Li'
;Fuzhou University
China
;
_audit_update_record             
;
2022-12-25 deposited with the CCDC.	2023-03-02 downloaded from the CCDC.
;
_audit_creation_date             2022-10-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H10 N2 S6 Zn'
_chemical_formula_sum            'C10 H10 N2 S6 Zn'
_chemical_formula_weight         415.95
_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'
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'
Zn Zn 0.2839 1.4301 '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           15
_space_group_name_H-M_alt        'C 2/c '
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   13.6639(13)
_cell_length_b                   9.0204(8)
_cell_length_c                   14.8989(19)
_cell_angle_alpha                90
_cell_angle_beta                 115.024(3)
_cell_angle_gamma                90
_cell_volume                     1664.0(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2503
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      22.49
_cell_measurement_theta_min      2.79
_shelx_estimated_absorpt_T_max   0.809
_shelx_estimated_absorpt_T_min   0.809
_exptl_absorpt_coefficient_mu    2.215
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5792
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0927 before and 0.0560 after correction.
The Ratio of minimum to maximum transmission is 0.7772.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear brownish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       trapezoid
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_av_unetI/netI     0.0444
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8104
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.006
_diffrn_reflns_theta_max         25.006
_diffrn_reflns_theta_min         2.794
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           20.0
_diffrn_source_power             1.0
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                994
_reflns_number_total             1461
_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       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.262
_refine_diff_density_min         -0.192
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       0.0022(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     88
_refine_ls_number_reflns         1461
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0315
_refine_ls_restrained_S_all      1.004
_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)+(0.0275P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0573
_refine_ls_wR_factor_ref         0.0647
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C1(H1), C3(H3), C2(H2), C4(H4)
;
_atom_sites_solution_hydrogens   geom
_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
Zn1 Zn 0.500000 0.44004(5) 0.250000 0.0546(2) Uani 1 2 d S T P . .
S3 S 0.33841(6) 0.32328(9) 0.21180(7) 0.0663(3) Uani 1 1 d . . . . .
S2 S 0.34686(7) 0.14212(10) 0.13211(6) 0.0734(3) Uani 1 1 d . . . . .
S1 S 0.41812(8) -0.02229(10) 0.23264(8) 0.0844(4) Uani 1 1 d . . . . .
N1 N 0.52083(18) 0.5827(3) 0.36542(16) 0.0492(6) Uani 1 1 d . . . . .
C5 C 0.6151(3) 0.5940(4) 0.4440(2) 0.0664(9) Uani 1 1 d . . . . .
H5 H 0.672641 0.537056 0.445849 0.080 Uiso 1 1 calc R U . . .
C1 C 0.4399(3) 0.6640(3) 0.3657(2) 0.0619(9) Uani 1 1 d . . . . .
H1 H 0.372693 0.656661 0.312113 0.074 Uiso 1 1 calc R U . . .
C3 C 0.5483(3) 0.7687(4) 0.5214(2) 0.0711(10) Uani 1 1 d . . . . .
H3 H 0.557658 0.831281 0.574039 0.085 Uiso 1 1 calc R U . . .
C2 C 0.4510(3) 0.7582(4) 0.4416(3) 0.0745(10) Uani 1 1 d . . . . .
H2 H 0.392672 0.814401 0.438597 0.089 Uiso 1 1 calc R U . . .
C4 C 0.6314(3) 0.6850(4) 0.5219(2) 0.0744(11) Uani 1 1 d . . . . .
H4 H 0.698951 0.690032 0.575189 0.089 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
Zn1 S3 2.2903(8) . ?
Zn1 S3 2.2903(8) 2_655 ?
Zn1 N1 2.069(2) 2_655 ?
Zn1 N1 2.069(2) . ?
S3 S2 2.0516(12) . ?
S2 S1 2.0389(13) . ?
S1 S1 2.072(2) 2_655 ?
N1 C5 1.328(3) . ?
N1 C1 1.329(3) . ?
C5 H5 0.9300 . ?
C5 C4 1.361(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.370(4) . ?
C3 H3 0.9300 . ?
C3 C2 1.361(4) . ?
C3 C4 1.361(4) . ?
C2 H2 0.9300 . ?
C4 H4 0.9300 . ?

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
S3 Zn1 S3 125.24(5) . 2_655 ?
N1 Zn1 S3 105.77(7) . . ?
N1 Zn1 S3 105.77(7) 2_655 2_655 ?
N1 Zn1 S3 107.48(7) 2_655 . ?
N1 Zn1 S3 107.48(7) . 2_655 ?
N1 Zn1 N1 103.06(12) 2_655 . ?
S2 S3 Zn1 103.05(4) . . ?
S1 S2 S3 106.29(5) . . ?
S2 S1 S1 108.24(6) . 2_655 ?
C5 N1 Zn1 121.4(2) . . ?
C5 N1 C1 116.9(3) . . ?
C1 N1 Zn1 121.6(2) . . ?
N1 C5 H5 118.5 . . ?
N1 C5 C4 123.1(3) . . ?
C4 C5 H5 118.5 . . ?
N1 C1 H1 118.6 . . ?
N1 C1 C2 122.9(3) . . ?
C2 C1 H1 118.6 . . ?
C2 C3 H3 121.0 . . ?
C2 C3 C4 118.0(3) . . ?
C4 C3 H3 121.0 . . ?
C1 C2 H2 120.3 . . ?
C3 C2 C1 119.4(3) . . ?
C3 C2 H2 120.3 . . ?
C5 C4 H4 120.2 . . ?
C3 C4 C5 119.7(3) . . ?
C3 C4 H4 120.2 . . ?

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
Zn1 N1 C5 C4 -179.0(2) . . . . ?
Zn1 N1 C1 C2 179.3(2) . . . . ?
N1 C5 C4 C3 0.5(5) . . . . ?
N1 C1 C2 C3 -1.0(5) . . . . ?
C5 N1 C1 C2 1.2(4) . . . . ?
C1 N1 C5 C4 -0.9(5) . . . . ?
C2 C3 C4 C5 -0.3(5) . . . . ?
C4 C3 C2 C1 0.5(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_00000
_database_code_depnum_ccdc_archive 'CCDC 2232737'
loop_
_audit_author_name
_audit_author_address
'HaoHong Li'
;Fuzhou University
China
;
_audit_update_record             
;
2022-12-25 deposited with the CCDC.	2023-03-02 downloaded from the CCDC.
;
_audit_creation_date             2022-10-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H8 N2 S6 Zn'
_chemical_formula_sum            'C12 H8 N2 S6 Zn'
_chemical_formula_weight         437.95
_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'
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'
Zn Zn 0.2839 1.4301 '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                   8.1617(9)
_cell_length_b                   9.4765(10)
_cell_length_c                   12.0105(15)
_cell_angle_alpha                109.535(4)
_cell_angle_beta                 99.066(4)
_cell_angle_gamma                100.714(4)
_cell_volume                     835.64(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6046
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      23.21
_cell_measurement_theta_min      2.39
_shelx_estimated_absorpt_T_max   0.809
_shelx_estimated_absorpt_T_min   0.777
_exptl_absorpt_coefficient_mu    2.210
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6426
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0827 before and 0.0545 after correction.
The Ratio of minimum to maximum transmission is 0.8623.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.740
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            21633
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.094
_diffrn_reflns_theta_max         25.094
_diffrn_reflns_theta_min         2.359
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           20.0
_diffrn_source_power             1.0
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2195
_reflns_number_total             2953
_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       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.728
_refine_diff_density_min         -0.762
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2953
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0922
_refine_ls_R_factor_gt           0.0667
_refine_ls_restrained_S_all      1.065
_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)+(0.0828P)²+3.1697P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1693
_refine_ls_wR_factor_ref         0.1863
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C5(H5), C10(H10), C6(H6), C8(H8), C3(H3), C9(H9), C2(H2)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Zn01 Zn 0.27791(10) 0.24732(9) 0.66729(7) 0.0530(3) Uani 1 1 d . . . . .
S1 S 0.0262(3) 0.0816(2) 0.6516(2) 0.0680(6) Uani 1 1 d . . . . .
S6 S 0.5374(3) 0.2328(4) 0.7554(3) 0.0986(9) Uani 1 1 d . . . . .
S2 S -0.0188(3) 0.1924(3) 0.8193(3) 0.0939(9) Uani 1 1 d . . . . .
S5 S 0.4990(3) 0.1296(4) 0.8748(3) 0.0963(9) Uani 1 1 d . . . . .
S3 S 0.1220(4) 0.1277(3) 0.9435(2) 0.0979(9) Uani 1 1 d . . . . .
S4 S 0.3759(4) 0.2556(5) 0.9937(2) 0.1307(14) Uani 1 1 d . . . . .
N2 N 0.2405(7) 0.4693(6) 0.7153(5) 0.0511(13) Uani 1 1 d . . . . .
N1 N 0.3026(7) 0.2869(6) 0.5090(5) 0.0474(13) Uani 1 1 d . . . . .
C12 C 0.2676(7) 0.4204(7) 0.5114(6) 0.0434(14) Uani 1 1 d . . . . .
C11 C 0.2326(7) 0.5185(7) 0.6205(6) 0.0455(15) Uani 1 1 d . . . . .
C4 C 0.2654(8) 0.4692(8) 0.4128(6) 0.0519(16) Uani 1 1 d . . . . .
C7 C 0.1932(8) 0.6572(7) 0.6266(7) 0.0522(17) Uani 1 1 d . . . . .
C1 C 0.3389(9) 0.1966(9) 0.4102(7) 0.0585(18) Uani 1 1 d . . . . .
H1 H 0.363391 0.103899 0.408297 0.070 Uiso 1 1 calc R U . . .
C5 C 0.2230(9) 0.6122(10) 0.4225(8) 0.066(2) Uani 1 1 d . . . . .
H5 H 0.219571 0.643848 0.356928 0.079 Uiso 1 1 calc R U . . .
C10 C 0.2095(10) 0.5586(9) 0.8160(7) 0.0619(19) Uani 1 1 d . . . . .
H10 H 0.215705 0.526670 0.881519 0.074 Uiso 1 1 calc R U . . .
C6 C 0.1882(9) 0.7015(9) 0.5245(8) 0.066(2) Uani 1 1 d . . . . .
H6 H 0.160489 0.793634 0.528298 0.079 Uiso 1 1 calc R U . . .
C8 C 0.1591(10) 0.7468(9) 0.7344(8) 0.067(2) Uani 1 1 d . . . . .
H8 H 0.130321 0.839401 0.741693 0.080 Uiso 1 1 calc R U . . .
C3 C 0.3033(10) 0.3718(10) 0.3090(7) 0.067(2) Uani 1 1 d . . . . .
H3 H 0.302572 0.398811 0.241315 0.081 Uiso 1 1 calc R U . . .
C9 C 0.1684(10) 0.6974(9) 0.8293(8) 0.070(2) Uani 1 1 d . . . . .
H9 H 0.147153 0.756564 0.902049 0.084 Uiso 1 1 calc R U . . .
C2 C 0.3412(10) 0.2377(10) 0.3076(7) 0.067(2) Uani 1 1 d . . . . .
H2 H 0.368507 0.173359 0.239455 0.081 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
Zn01 S1 2.281(2) . ?
Zn01 S6 2.264(2) . ?
Zn01 N2 2.082(5) . ?
Zn01 N1 2.090(5) . ?
S1 S2 2.063(4) . ?
S6 S5 2.019(3) . ?
S2 S3 2.063(4) . ?
S5 S4 2.057(4) . ?
S3 S4 2.076(4) . ?
N2 C11 1.364(8) . ?
N2 C10 1.317(9) . ?
N1 C12 1.340(8) . ?
N1 C1 1.325(9) . ?
C12 C11 1.437(9) . ?
C12 C4 1.407(9) . ?
C11 C7 1.392(9) . ?
C4 C5 1.432(11) . ?
C4 C3 1.400(11) . ?
C7 C6 1.421(11) . ?
C7 C8 1.392(11) . ?
C1 H1 0.9300 . ?
C1 C2 1.414(11) . ?
C5 H5 0.9300 . ?
C5 C6 1.343(11) . ?
C10 H10 0.9300 . ?
C10 C9 1.382(11) . ?
C6 H6 0.9300 . ?
C8 H8 0.9300 . ?
C8 C9 1.366(12) . ?
C3 H3 0.9300 . ?
C3 C2 1.357(12) . ?
C9 H9 0.9300 . ?
C2 H2 0.9300 . ?

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
S6 Zn01 S1 123.07(9) . . ?
N2 Zn01 S1 107.86(16) . . ?
N2 Zn01 S6 115.41(18) . . ?
N2 Zn01 N1 80.4(2) . . ?
N1 Zn01 S1 115.16(16) . . ?
N1 Zn01 S6 107.19(16) . . ?
S2 S1 Zn01 99.61(11) . . ?
S5 S6 Zn01 107.19(12) . . ?
S1 S2 S3 107.56(14) . . ?
S6 S5 S4 107.9(2) . . ?
S2 S3 S4 109.59(18) . . ?
S5 S4 S3 106.29(18) . . ?
C11 N2 Zn01 111.9(4) . . ?
C10 N2 Zn01 130.2(5) . . ?
C10 N2 C11 117.7(6) . . ?
C12 N1 Zn01 112.0(4) . . ?
C1 N1 Zn01 128.9(5) . . ?
C1 N1 C12 119.1(6) . . ?
N1 C12 C11 118.2(6) . . ?
N1 C12 C4 123.0(6) . . ?
C4 C12 C11 118.8(6) . . ?
N2 C11 C12 117.1(6) . . ?
N2 C11 C7 122.7(6) . . ?
C7 C11 C12 120.2(6) . . ?
C12 C4 C5 119.2(7) . . ?
C3 C4 C12 117.0(7) . . ?
C3 C4 C5 123.7(7) . . ?
C11 C7 C6 119.6(7) . . ?
C11 C7 C8 117.6(7) . . ?
C8 C7 C6 122.8(7) . . ?
N1 C1 H1 119.2 . . ?
N1 C1 C2 121.5(7) . . ?
C2 C1 H1 119.2 . . ?
C4 C5 H5 119.4 . . ?
C6 C5 C4 121.3(7) . . ?
C6 C5 H5 119.4 . . ?
N2 C10 H10 118.4 . . ?
N2 C10 C9 123.2(8) . . ?
C9 C10 H10 118.4 . . ?
C7 C6 H6 119.6 . . ?
C5 C6 C7 120.9(7) . . ?
C5 C6 H6 119.6 . . ?
C7 C8 H8 120.3 . . ?
C9 C8 C7 119.4(7) . . ?
C9 C8 H8 120.3 . . ?
C4 C3 H3 120.1 . . ?
C2 C3 C4 119.8(7) . . ?
C2 C3 H3 120.1 . . ?
C10 C9 H9 120.3 . . ?
C8 C9 C10 119.4(7) . . ?
C8 C9 H9 120.3 . . ?
C1 C2 H2 120.2 . . ?
C3 C2 C1 119.6(7) . . ?
C3 C2 H2 120.2 . . ?

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
Zn01 N2 C11 C12 -6.0(7) . . . . ?
Zn01 N2 C11 C7 174.2(5) . . . . ?
Zn01 N2 C10 C9 -172.5(6) . . . . ?
Zn01 N1 C12 C11 4.4(7) . . . . ?
Zn01 N1 C12 C4 -176.2(5) . . . . ?
Zn01 N1 C1 C2 176.3(5) . . . . ?
N2 C11 C7 C6 179.6(6) . . . . ?
N2 C11 C7 C8 -0.7(9) . . . . ?
N2 C10 C9 C8 -0.2(12) . . . . ?
N1 C12 C11 N2 1.1(8) . . . . ?
N1 C12 C11 C7 -179.1(5) . . . . ?
N1 C12 C4 C5 178.7(6) . . . . ?
N1 C12 C4 C3 -0.5(9) . . . . ?
N1 C1 C2 C3 -0.9(11) . . . . ?
C12 N1 C1 C2 -0.1(10) . . . . ?
C12 C11 C7 C6 -0.1(9) . . . . ?
C12 C11 C7 C8 179.5(6) . . . . ?
C12 C4 C5 C6 1.1(11) . . . . ?
C12 C4 C3 C2 -0.5(10) . . . . ?
C11 N2 C10 C9 0.6(11) . . . . ?
C11 C12 C4 C5 -2.0(9) . . . . ?
C11 C12 C4 C3 178.8(6) . . . . ?
C11 C7 C6 C5 -0.8(10) . . . . ?
C11 C7 C8 C9 1.1(10) . . . . ?
C4 C12 C11 N2 -178.3(5) . . . . ?
C4 C12 C11 C7 1.6(9) . . . . ?
C4 C5 C6 C7 0.3(11) . . . . ?
C4 C3 C2 C1 1.1(11) . . . . ?
C7 C8 C9 C10 -0.7(12) . . . . ?
C1 N1 C12 C11 -178.5(6) . . . . ?
C1 N1 C12 C4 0.8(9) . . . . ?
C5 C4 C3 C2 -179.6(7) . . . . ?
C10 N2 C11 C12 179.6(6) . . . . ?
C10 N2 C11 C7 -0.2(9) . . . . ?
C6 C7 C8 C9 -179.2(7) . . . . ?
C8 C7 C6 C5 179.6(7) . . . . ?
C3 C4 C5 C6 -179.8(7) . . . . ?

_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_111
_database_code_depnum_ccdc_archive 'CCDC 2232735'
loop_
_audit_author_name
_audit_author_address
'HaoHong Li'
;Fuzhou University
China
;
_audit_update_record             
;
2022-12-25 deposited with the CCDC.	2023-03-02 downloaded from the CCDC.
;
_audit_creation_date             2022-10-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        11
_chemical_formula_moiety         'C12 H14 N2 S6 Zn'
_chemical_formula_sum            'C12 H14 N2 S6 Zn'
_chemical_formula_weight         444.0
_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'
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'
Zn Zn 0.2839 1.4301 '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                   9.1750(13)
_cell_length_b                   9.797(2)
_cell_length_c                   11.3263(17)
_cell_angle_alpha                83.744(7)
_cell_angle_beta                 75.751(5)
_cell_angle_gamma                62.164(4)
_cell_volume                     872.6(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9952
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      25.12
_cell_measurement_theta_min      2.35
_shelx_estimated_absorpt_T_max   0.677
_shelx_estimated_absorpt_T_min   0.569
_exptl_absorpt_coefficient_mu    2.117
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.3284
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1394 before and 0.0704 after correction.
The Ratio of minimum to maximum transmission is 0.4407.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.690
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             452
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.3
_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  0.0523
_diffrn_reflns_av_unetI/netI     0.0295
_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       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            21908
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.119
_diffrn_reflns_theta_max         25.119
_diffrn_reflns_theta_min         1.855
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2949
_reflns_number_total             3108
_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       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         3.443
_refine_diff_density_min         -1.194
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       0.0027(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         3108
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0549
_refine_ls_restrained_S_all      1.029
_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)+(0.0437P)²+6.9841P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1269
_refine_ls_wR_factor_ref         0.1285
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C7(H7), C12(H12), C6(H6), C10(H10), C4(H4), C11(H11), C5(H5)
2.b Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C9(H9A,H9B,H9C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Zn1 Zn 0.49930(7) 0.71490(6) 0.73491(5) 0.0197(2) Uani 1 1 d . . . . .
S6 S 0.53808(16) 0.68540(15) 0.92990(11) 0.0249(3) Uani 1 1 d . . . . .
S1 S 0.64930(17) 0.79904(16) 0.57590(12) 0.0272(3) Uani 1 1 d . . . . .
S5 S 0.74863(17) 0.47455(15) 0.91224(12) 0.0283(3) Uani 1 1 d . . . . .
S4 S 0.95554(18) 0.51411(19) 0.85590(14) 0.0369(4) Uani 1 1 d . . . . .
S3 S 0.99949(19) 0.5383(2) 0.66760(15) 0.0446(4) Uani 1 1 d . . . . .
S2 S 0.8573(2) 0.77109(19) 0.63450(16) 0.0414(4) Uani 1 1 d . . . . .
N2 N 0.5405(5) 0.5042(5) 0.6775(4) 0.0209(9) Uani 1 1 d . . . . .
N1 N 0.2444(5) 0.8665(4) 0.7538(4) 0.0201(9) Uani 1 1 d . . . . .
C2 C -0.0431(6) 0.9492(6) 0.8656(5) 0.0239(11) Uani 1 1 d . . . . .
C1 C 0.1270(6) 0.8434(6) 0.8391(5) 0.0216(10) Uani 1 1 d . . . . .
H1 H 0.161722 0.751771 0.882706 0.026 Uiso 1 1 calc R U . . .
C7 C 0.4630(6) 0.4246(6) 0.7431(5) 0.0240(11) Uani 1 1 d . . . . .
H7 H 0.384385 0.468967 0.814878 0.029 Uiso 1 1 calc R U . . .
C12 C 0.6566(7) 0.4392(6) 0.5744(5) 0.0257(11) Uani 1 1 d . . . . .
H12 H 0.712138 0.492839 0.528698 0.031 Uiso 1 1 calc R U . . .
C6 C 0.1944(7) 0.9988(6) 0.6914(5) 0.0241(11) Uani 1 1 d . . . . .
H6 H 0.274333 1.015847 0.632033 0.029 Uiso 1 1 calc R U . . .
C8 C 0.4935(7) 0.2794(6) 0.7100(5) 0.0249(11) Uani 1 1 d . . . . .
C10 C 0.6132(7) 0.2156(6) 0.6024(5) 0.0290(12) Uani 1 1 d . . . . .
H10 H 0.637659 0.118894 0.576289 0.035 Uiso 1 1 calc R U . . .
C4 C -0.0910(7) 1.0853(6) 0.8000(5) 0.0294(12) Uani 1 1 d . . . . .
H4 H -0.203627 1.159682 0.815058 0.035 Uiso 1 1 calc R U . . .
C3 C -0.1680(7) 0.9157(7) 0.9612(5) 0.0326(13) Uani 1 1 d . . . . .
H3A H -0.219783 0.872100 0.923296 0.049 Uiso 1 1 calc R U . . .
H3B H -0.253471 1.009804 1.002474 0.049 Uiso 1 1 calc R U . . .
H3C H -0.110713 0.843881 1.018811 0.049 Uiso 1 1 calc R U . . .
C11 C 0.6955(7) 0.2955(6) 0.5347(5) 0.0295(12) Uani 1 1 d . . . . .
H11 H 0.775930 0.253057 0.463265 0.035 Uiso 1 1 calc R U . . .
C5 C 0.0278(7) 1.1107(6) 0.7124(5) 0.0312(12) Uani 1 1 d . . . . .
H5 H -0.003795 1.201891 0.668168 0.037 Uiso 1 1 calc R U . . .
C9 C 0.4037(8) 0.1966(7) 0.7872(6) 0.0369(14) Uani 1 1 d . . . . .
H9A H 0.356970 0.240962 0.867606 0.055 Uiso 1 1 calc R U . . .
H9B H 0.481855 0.089538 0.791749 0.055 Uiso 1 1 calc R U . . .
H9C H 0.314281 0.206015 0.752090 0.055 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
Zn1 S6 2.2889(14) . ?
Zn1 S1 2.3093(14) . ?
Zn1 N2 2.066(4) . ?
Zn1 N1 2.074(4) . ?
S6 S5 2.0523(18) . ?
S1 S2 2.062(2) . ?
S5 S4 2.049(2) . ?
S4 S3 2.079(2) . ?
S3 S2 2.078(2) . ?
N2 C7 1.341(7) . ?
N2 C12 1.349(7) . ?
N1 C1 1.347(7) . ?
N1 C6 1.340(6) . ?
C2 C1 1.388(7) . ?
C2 C4 1.386(8) . ?
C2 C3 1.502(8) . ?
C1 H1 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.391(7) . ?
C12 H12 0.9300 . ?
C12 C11 1.378(8) . ?
C6 H6 0.9300 . ?
C6 C5 1.381(8) . ?
C8 C10 1.396(8) . ?
C8 C9 1.489(8) . ?
C10 H10 0.9300 . ?
C10 C11 1.382(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.379(8) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C11 H11 0.9300 . ?
C5 H5 0.9300 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 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
S6 Zn1 S1 123.65(5) . . ?
N2 Zn1 S6 107.58(12) . . ?
N2 Zn1 S1 104.96(12) . . ?
N2 Zn1 N1 108.10(16) . . ?
N1 Zn1 S6 103.76(12) . . ?
N1 Zn1 S1 108.10(12) . . ?
S5 S6 Zn1 99.56(7) . . ?
S2 S1 Zn1 105.29(7) . . ?
S4 S5 S6 107.31(9) . . ?
S5 S4 S3 108.27(9) . . ?
S2 S3 S4 106.23(10) . . ?
S1 S2 S3 108.75(9) . . ?
C7 N2 Zn1 122.2(3) . . ?
C7 N2 C12 118.3(4) . . ?
C12 N2 Zn1 119.4(3) . . ?
C1 N1 Zn1 120.8(3) . . ?
C6 N1 Zn1 120.6(3) . . ?
C6 N1 C1 118.2(4) . . ?
C1 C2 C3 120.8(5) . . ?
C4 C2 C1 117.0(5) . . ?
C4 C2 C3 122.2(5) . . ?
N1 C1 C2 123.5(5) . . ?
N1 C1 H1 118.3 . . ?
C2 C1 H1 118.3 . . ?
N2 C7 H7 118.2 . . ?
N2 C7 C8 123.7(5) . . ?
C8 C7 H7 118.2 . . ?
N2 C12 H12 119.0 . . ?
N2 C12 C11 122.0(5) . . ?
C11 C12 H12 119.0 . . ?
N1 C6 H6 119.0 . . ?
N1 C6 C5 122.1(5) . . ?
C5 C6 H6 119.0 . . ?
C7 C8 C10 116.7(5) . . ?
C7 C8 C9 121.1(5) . . ?
C10 C8 C9 122.2(5) . . ?
C8 C10 H10 119.9 . . ?
C11 C10 C8 120.2(5) . . ?
C11 C10 H10 119.9 . . ?
C2 C4 H4 119.9 . . ?
C5 C4 C2 120.2(5) . . ?
C5 C4 H4 119.9 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C12 C11 C10 119.1(5) . . ?
C12 C11 H11 120.5 . . ?
C10 C11 H11 120.5 . . ?
C6 C5 H5 120.5 . . ?
C4 C5 C6 119.0(5) . . ?
C4 C5 H5 120.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 N2 C7 C8 -176.9(4) . . . . ?
Zn1 N2 C12 C11 176.8(4) . . . . ?
Zn1 N1 C1 C2 172.5(4) . . . . ?
Zn1 N1 C6 C5 -172.1(4) . . . . ?
N2 C7 C8 C10 0.6(8) . . . . ?
N2 C7 C8 C9 179.7(5) . . . . ?
N2 C12 C11 C10 0.0(8) . . . . ?
N1 C6 C5 C4 -0.3(8) . . . . ?
C2 C4 C5 C6 0.0(8) . . . . ?
C1 N1 C6 C5 0.2(7) . . . . ?
C1 C2 C4 C5 0.4(8) . . . . ?
C7 N2 C12 C11 0.8(7) . . . . ?
C7 C8 C10 C11 0.2(8) . . . . ?
C12 N2 C7 C8 -1.1(7) . . . . ?
C6 N1 C1 C2 0.2(7) . . . . ?
C8 C10 C11 C12 -0.5(8) . . . . ?
C4 C2 C1 N1 -0.5(8) . . . . ?
C3 C2 C1 N1 179.4(5) . . . . ?
C3 C2 C4 C5 -179.5(5) . . . . ?
C9 C8 C10 C11 -178.9(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_0000
_database_code_depnum_ccdc_archive 'CCDC 2232736'
loop_
_audit_author_name
_audit_author_address
'HaoHong Li'
;Fuzhou University
China
;
_audit_update_record             
;
2022-12-25 deposited with the CCDC.	2023-03-02 downloaded from the CCDC.
;
_audit_creation_date             2022-08-05
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H8 N2 S6 Zn'
_chemical_formula_sum            'C10 H8 N2 S6 Zn'
_chemical_formula_weight         413.93
_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'
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'
Zn Zn 0.2839 1.4301 '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           15
_space_group_name_H-M_alt        'C2/c '
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   18.958(4)
_cell_length_b                   7.3171(17)
_cell_length_c                   22.257(5)
_cell_angle_alpha                90
_cell_angle_beta                 101.810(7)
_cell_angle_gamma                90
_cell_volume                     3022.1(12)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2512
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      20.68
_cell_measurement_theta_min      2.58
_shelx_estimated_absorpt_T_max   0.793
_shelx_estimated_absorpt_T_min   0.758
_exptl_absorpt_coefficient_mu    2.438
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6318
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1303 before and 0.0686 after correction.
The Ratio of minimum to maximum transmission is 0.8478.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.820
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1335
_diffrn_reflns_av_unetI/netI     0.0998
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            19242
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.266
_diffrn_reflns_theta_min         2.195
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1656
_reflns_number_total             2724
_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       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.798
_refine_diff_density_min         -0.448
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2724
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1132
_refine_ls_R_factor_gt           0.0525
_refine_ls_restrained_S_all      1.008
_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)+(0.0472P)²+5.7132P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0984
_refine_ls_wR_factor_ref         0.1175
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C7(H7), C4(H4), C2(H2), C3(H3), C9(H9), C8(H8), C10(H10)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Zn1 Zn 0.62640(4) 0.60716(10) 0.39816(3) 0.0290(2) Uani 1 1 d . . . . .
S6 S 0.60571(8) 0.9008(2) 0.42507(7) 0.0330(4) Uani 1 1 d . . . . .
S1 S 0.69074(9) 0.5263(2) 0.32691(8) 0.0415(5) Uani 1 1 d . . . . .
S5 S 0.53929(9) 0.9824(2) 0.34428(7) 0.0373(4) Uani 1 1 d . . . . .
S3 S 0.63190(9) 0.8826(3) 0.23834(7) 0.0425(5) Uani 1 1 d . . . . .
S4 S 0.60340(10) 1.0913(2) 0.29086(8) 0.0441(5) Uani 1 1 d . . . . .
S2 S 0.72239(9) 0.7607(3) 0.28789(9) 0.0510(6) Uani 1 1 d . . . . .
N1 N 0.5300(2) 0.4656(6) 0.3876(2) 0.0258(12) Uani 1 1 d . . . . .
N2 N 0.6450(3) 0.4514(6) 0.4778(2) 0.0295(12) Uani 1 1 d . . . . .
C6 C 0.5889(3) 0.3543(8) 0.4866(2) 0.0250(14) Uani 1 1 d . . . . .
C5 C 0.5233(3) 0.3624(8) 0.4362(3) 0.0250(14) Uani 1 1 d . . . . .
C1 C 0.4736(3) 0.4764(8) 0.3405(3) 0.0319(16) Uani 1 1 d . . . . .
H1 H 0.478472 0.547525 0.306967 0.038 Uiso 1 1 calc R U . . .
C7 C 0.5922(3) 0.2501(8) 0.5399(3) 0.0297(15) Uani 1 1 d . . . . .
H7 H 0.552388 0.183160 0.545674 0.036 Uiso 1 1 calc R U . . .
C4 C 0.4592(3) 0.2723(8) 0.4378(3) 0.0304(15) Uani 1 1 d . . . . .
H4 H 0.454917 0.201950 0.471666 0.036 Uiso 1 1 calc R U . . .
C2 C 0.4096(3) 0.3898(8) 0.3386(3) 0.0333(15) Uani 1 1 d . . . . .
H2 H 0.372137 0.399128 0.304507 0.040 Uiso 1 1 calc R U . . .
C3 C 0.4025(3) 0.2881(9) 0.3890(3) 0.0347(16) Uani 1 1 d . . . . .
H3 H 0.359139 0.230065 0.389943 0.042 Uiso 1 1 calc R U . . .
C9 C 0.7134(4) 0.3487(9) 0.5741(3) 0.0368(17) Uani 1 1 d . . . . .
H9 H 0.756500 0.348443 0.602951 0.044 Uiso 1 1 calc R U . . .
C8 C 0.6551(4) 0.2481(9) 0.5834(3) 0.0387(17) Uani 1 1 d . . . . .
H8 H 0.658370 0.179273 0.619003 0.046 Uiso 1 1 calc R U . . .
C10 C 0.7061(3) 0.4493(8) 0.5211(3) 0.0347(16) Uani 1 1 d . . . . .
H10 H 0.744984 0.518900 0.514765 0.042 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
Zn1 S6 2.2858(18) . ?
Zn1 S1 2.2682(18) . ?
Zn1 N1 2.073(5) . ?
Zn1 N2 2.076(5) . ?
S6 S5 2.061(2) . ?
S1 S2 2.066(3) . ?
S5 S4 2.029(2) . ?
S3 S4 2.062(3) . ?
S3 S2 2.044(2) . ?
N1 C5 1.347(7) . ?
N1 C1 1.336(7) . ?
N2 C6 1.326(7) . ?
N2 C10 1.347(7) . ?
C6 C5 1.496(8) . ?
C6 C7 1.400(8) . ?
C5 C4 1.389(8) . ?
C1 H1 0.9300 . ?
C1 C2 1.362(8) . ?
C7 H7 0.9300 . ?
C7 C8 1.375(8) . ?
C4 H4 0.9300 . ?
C4 C3 1.367(8) . ?
C2 H2 0.9300 . ?
C2 C3 1.376(8) . ?
C3 H3 0.9300 . ?
C9 H9 0.9300 . ?
C9 C8 1.377(8) . ?
C9 C10 1.375(8) . ?
C8 H8 0.9300 . ?
C10 H10 0.9300 . ?

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 Zn1 S6 125.03(7) . . ?
N1 Zn1 S6 107.76(13) . . ?
N1 Zn1 S1 112.23(14) . . ?
N1 Zn1 N2 79.27(19) . . ?
N2 Zn1 S6 107.50(14) . . ?
N2 Zn1 S1 115.61(14) . . ?
S5 S6 Zn1 98.66(8) . . ?
S2 S1 Zn1 108.74(10) . . ?
S4 S5 S6 107.02(10) . . ?
S2 S3 S4 107.80(11) . . ?
S5 S4 S3 107.40(10) . . ?
S3 S2 S1 107.75(11) . . ?
C5 N1 Zn1 114.5(4) . . ?
C1 N1 Zn1 127.2(4) . . ?
C1 N1 C5 118.2(5) . . ?
C6 N2 Zn1 114.8(4) . . ?
C6 N2 C10 119.1(5) . . ?
C10 N2 Zn1 126.0(4) . . ?
N2 C6 C5 115.9(5) . . ?
N2 C6 C7 121.3(5) . . ?
C7 C6 C5 122.8(5) . . ?
N1 C5 C6 115.1(5) . . ?
N1 C5 C4 120.9(5) . . ?
C4 C5 C6 124.0(5) . . ?
N1 C1 H1 117.9 . . ?
N1 C1 C2 124.1(6) . . ?
C2 C1 H1 117.9 . . ?
C6 C7 H7 120.5 . . ?
C8 C7 C6 118.9(6) . . ?
C8 C7 H7 120.5 . . ?
C5 C4 H4 120.4 . . ?
C3 C4 C5 119.3(6) . . ?
C3 C4 H4 120.4 . . ?
C1 C2 H2 121.3 . . ?
C1 C2 C3 117.5(6) . . ?
C3 C2 H2 121.3 . . ?
C4 C3 C2 120.1(6) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C8 C9 H9 120.9 . . ?
C10 C9 H9 120.9 . . ?
C10 C9 C8 118.2(6) . . ?
C7 C8 C9 119.7(6) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
N2 C10 C9 122.8(6) . . ?
N2 C10 H10 118.6 . . ?
C9 C10 H10 118.6 . . ?

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
Zn1 N1 C5 C6 -5.4(6) . . . . ?
Zn1 N1 C5 C4 174.5(4) . . . . ?
Zn1 N1 C1 C2 -174.8(4) . . . . ?
Zn1 N2 C6 C5 4.0(6) . . . . ?
Zn1 N2 C6 C7 -176.7(4) . . . . ?
Zn1 N2 C10 C9 176.9(4) . . . . ?
N1 C5 C4 C3 0.4(8) . . . . ?
N1 C1 C2 C3 1.4(9) . . . . ?
N2 C6 C5 N1 1.0(7) . . . . ?
N2 C6 C5 C4 -178.9(5) . . . . ?
N2 C6 C7 C8 -0.4(9) . . . . ?
C6 N2 C10 C9 0.8(9) . . . . ?
C6 C5 C4 C3 -179.7(5) . . . . ?
C6 C7 C8 C9 0.3(9) . . . . ?
C5 N1 C1 C2 0.2(9) . . . . ?
C5 C6 C7 C8 178.9(5) . . . . ?
C5 C4 C3 C2 1.1(9) . . . . ?
C1 N1 C5 C6 179.0(5) . . . . ?
C1 N1 C5 C4 -1.1(8) . . . . ?
C1 C2 C3 C4 -2.0(9) . . . . ?
C7 C6 C5 N1 -178.4(5) . . . . ?
C7 C6 C5 C4 1.7(9) . . . . ?
C8 C9 C10 N2 -0.9(9) . . . . ?
C10 N2 C6 C5 -179.5(5) . . . . ?
C10 N2 C6 C7 -0.1(8) . . . . ?
C10 C9 C8 C7 0.4(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
