# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_zn2merc
_database_code_depnum_ccdc_archive 'CCDC 2057876'
loop_
_audit_author_name
_audit_author_address
'Nattamai Bhuvanesh'
;Texas A and M University
United States of America
;
_audit_update_record             
;
2021-01-21 deposited with the CCDC.	2021-08-13 downloaded from the CCDC.
;
_audit_creation_date             2020-07-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H10 O2 S2 Zn'
_chemical_formula_sum            'C14 H10 O2 S2 Zn'
_chemical_formula_weight         339.71
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 1 2/c 1'
_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                   7.5612(6)
_cell_length_b                   12.5681(10)
_cell_length_c                   13.8362(11)
_cell_angle_alpha                90
_cell_angle_beta                 100.036(3)
_cell_angle_gamma                90
_cell_volume                     1294.73(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9138
_cell_measurement_temperature    110.0
_cell_measurement_theta_max      33.105
_cell_measurement_theta_min      2.990
_shelx_estimated_absorpt_T_max   0.659
_shelx_estimated_absorpt_T_min   0.400
_exptl_absorpt_coefficient_mu    2.211
_exptl_absorpt_correction_T_max  0.3399
_exptl_absorpt_correction_T_min  0.1826
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1394 before and 0.0750 after correction. The Ratio of minimum to maximum transmission is 0.5372. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.743
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.507
_exptl_crystal_size_mid          0.342
_exptl_crystal_size_min          0.206
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_av_unetI/netI     0.0269
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22216
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.106
_diffrn_reflns_theta_min         2.990
_diffrn_ambient_temperature      110.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker PHOTON II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2243
_reflns_number_total             2400
_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 V8.38 Bruker AXS Inc., Madison, WI, USA.'
_computing_data_collection       ?
_computing_data_reduction        
'SAINT V8.38 Bruker AXS Inc., Madison, WI, USA.'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.444
_refine_diff_density_min         -0.559
_refine_diff_density_rms         0.214
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.192
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     87
_refine_ls_number_reflns         2400
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0499
_refine_ls_restrained_S_all      1.192
_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)+(0.0609P)²+6.3255P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1337
_refine_ls_wR_factor_ref         0.1378
_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:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7)
;
_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 0.500000 0.56608(3) 0.250000 0.01691(13) Uani 1 2 d S T P . .
S1 S 0.71426(8) 0.49740(5) 0.36887(5) 0.01799(15) Uani 1 1 d . . . . .
O1 O 0.4303(3) 0.66030(16) 0.35311(14) 0.0195(3) Uani 1 1 d . . . . .
C1 C 0.6665(3) 0.57830(19) 0.46296(17) 0.0154(4) Uani 1 1 d . . . . .
C2 C 0.5232(3) 0.65709(19) 0.43933(17) 0.0159(4) Uani 1 1 d . . . . .
C3 C 0.4794(4) 0.7354(2) 0.50591(19) 0.0197(4) Uani 1 1 d . . . . .
H3 H 0.390607 0.784845 0.477074 0.024 Uiso 1 1 calc R . . . .
C4 C 0.5417(4) 0.7528(2) 0.6039(2) 0.0250(5) Uani 1 1 d . . . . .
H4 H 0.485777 0.809804 0.632122 0.030 Uiso 1 1 calc R . . . .
C5 C 0.6752(4) 0.6990(3) 0.6684(2) 0.0271(6) Uani 1 1 d . . . . .
H5 H 0.699045 0.723219 0.734420 0.033 Uiso 1 1 calc R . . . .
C6 C 0.7753(4) 0.6143(3) 0.64511(19) 0.0263(6) Uani 1 1 d . . . . .
H6 H 0.860083 0.586932 0.698067 0.032 Uiso 1 1 calc R . . . .
C7 C 0.7711(4) 0.5624(2) 0.55521(19) 0.0208(5) Uani 1 1 d . . . . .
H7 H 0.855054 0.505813 0.557510 0.025 Uiso 1 1 calc R . . . .


_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 S1 2.2685(6) 2_655 ?
Zn1 S1 2.2685(6) . ?
Zn1 O1 1.9944(19) . ?
Zn1 O1 1.9944(19) 2_655 ?
S1 C1 1.739(3) . ?
O1 C2 1.275(3) . ?
C1 C2 1.462(3) . ?
C1 C7 1.394(3) . ?
C2 C3 1.426(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.373(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.400(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.376(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.400(4) . ?
C7 H7 0.9500 . ?

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 S1 135.27(4) 2_655 . ?
O1 Zn1 S1 87.23(6) 2_655 2_655 ?
O1 Zn1 S1 87.23(6) . . ?
O1 Zn1 S1 120.01(6) 2_655 . ?
O1 Zn1 S1 120.01(6) . 2_655 ?
O1 Zn1 O1 107.16(12) . 2_655 ?
C1 S1 Zn1 96.02(8) . . ?
C2 O1 Zn1 118.64(17) . . ?
C2 C1 S1 118.11(17) . . ?
C7 C1 S1 116.3(2) . . ?
C7 C1 C2 125.6(2) . . ?
O1 C2 C1 119.8(2) . . ?
O1 C2 C3 115.5(2) . . ?
C3 C2 C1 124.7(2) . . ?
C2 C3 H3 114.0 . . ?
C4 C3 C2 132.0(3) . . ?
C4 C3 H3 114.0 . . ?
C3 C4 H4 115.2 . . ?
C3 C4 C5 129.6(3) . . ?
C5 C4 H4 115.2 . . ?
C4 C5 H5 116.9 . . ?
C6 C5 C4 126.1(3) . . ?
C6 C5 H5 116.9 . . ?
C5 C6 H6 115.1 . . ?
C5 C6 C7 129.8(3) . . ?
C7 C6 H6 115.1 . . ?
C1 C7 C6 131.9(3) . . ?
C1 C7 H7 114.0 . . ?
C6 C7 H7 114.0 . . ?

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 S1 C1 C2 -0.94(18) . . . . ?
Zn1 S1 C1 C7 179.61(18) . . . . ?
Zn1 O1 C2 C1 -5.7(3) . . . . ?
Zn1 O1 C2 C3 172.65(17) . . . . ?
S1 C1 C2 O1 4.3(3) . . . . ?
S1 C1 C2 C3 -173.90(19) . . . . ?
S1 C1 C7 C6 177.2(3) . . . . ?
O1 C2 C3 C4 175.9(3) . . . . ?
C1 C2 C3 C4 -5.8(4) . . . . ?
C2 C1 C7 C6 -2.2(5) . . . . ?
C2 C3 C4 C5 2.5(5) . . . . ?
C3 C4 C5 C6 0.1(5) . . . . ?
C4 C5 C6 C7 0.4(5) . . . . ?
C5 C6 C7 C1 -0.6(5) . . . . ?
C7 C1 C2 O1 -176.3(2) . . . . ?
C7 C1 C2 C3 5.5(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Dichloromethane'
####################################################################### 
# 
# 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_znshk2
_database_code_depnum_ccdc_archive 'CCDC 2057877'
loop_
_audit_author_name
_audit_author_address
'Nattamai Bhuvanesh'
;Texas A and M University
United States of America
;
_audit_update_record             
;
2021-01-21 deposited with the CCDC.	2021-08-13 downloaded from the CCDC.
;
# end Validation Reply Form
_audit_creation_date             2020-07-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H22 O2 S2 Zn'
_chemical_formula_sum            'C20 H22 O2 S2 Zn'
_chemical_formula_weight         423.86
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           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                   12.4113(8)
_cell_length_b                   10.4092(7)
_cell_length_c                   15.6036(10)
_cell_angle_alpha                90
_cell_angle_beta                 108.298(2)
_cell_angle_gamma                90
_cell_volume                     1913.9(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9939
_cell_measurement_temperature    110.0
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.392
_shelx_estimated_absorpt_T_max   0.943
_shelx_estimated_absorpt_T_min   0.582
_exptl_absorpt_coefficient_mu    1.512
_exptl_absorpt_correction_T_max  0.2616
_exptl_absorpt_correction_T_min  0.1784
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1406 before and 0.0606 after correction. The Ratio of minimum to maximum transmission is 0.6820. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.402
_exptl_crystal_size_mid          0.043
_exptl_crystal_size_min          0.039
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            54898
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.517
_diffrn_reflns_theta_min         2.391
_diffrn_ambient_temperature      110.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker PHOTON II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3824
_reflns_number_total             4387
_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 V8.38 Bruker AXS Inc., Madison, WI, USA.'
_computing_data_collection       ?
_computing_data_reduction        
'SAINT V8.38 Bruker AXS Inc., Madison, WI, USA.'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.127
_refine_diff_density_min         -0.224
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         4387
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0327
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0351P)²+1.9044P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0762
_refine_ls_wR_factor_ref         0.0808
_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 Ternary CH refined with riding coordinates:
 C8(H8), C18(H18)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C7(H7), C13(H13), C14(H14), C15(H15), C17(H17)
2.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C)
;
_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 0.69639(2) 0.26537(2) 0.38785(2) 0.01944(8) Uani 1 1 d . . . . .
S1 S 0.52661(4) 0.17142(5) 0.37527(3) 0.02183(12) Uani 1 1 d . . . . .
S2 S 0.87106(4) 0.19153(5) 0.39438(3) 0.02266(12) Uani 1 1 d . . . . .
O1 O 0.61447(12) 0.37502(14) 0.28430(10) 0.0234(3) Uani 1 1 d . . . . .
O2 O 0.77380(11) 0.37707(14) 0.49142(9) 0.0206(3) Uani 1 1 d . . . . .
C1 C 0.44817(16) 0.26028(18) 0.28248(13) 0.0172(4) Uani 1 1 d . . . . .
C2 C 0.50908(17) 0.35517(19) 0.24549(13) 0.0186(4) Uani 1 1 d . . . . .
C3 C 0.45837(19) 0.4284(2) 0.16611(14) 0.0235(4) Uani 1 1 d . . . . .
H3 H 0.510185 0.479814 0.147438 0.028 Uiso 1 1 calc R . . . .
C4 C 0.3481(2) 0.4378(2) 0.11189(14) 0.0275(5) Uani 1 1 d . . . . .
H4 H 0.336301 0.495010 0.062333 0.033 Uiso 1 1 calc R . . . .
C5 C 0.25025(19) 0.3775(2) 0.11730(14) 0.0260(5) Uani 1 1 d . . . . .
H5 H 0.180976 0.403378 0.074083 0.031 Uiso 1 1 calc R . . . .
C6 C 0.24212(17) 0.2849(2) 0.17781(14) 0.0207(4) Uani 1 1 d . . . . .
C7 C 0.33267(17) 0.23408(19) 0.24912(14) 0.0199(4) Uani 1 1 d . . . . .
H7 H 0.309619 0.167549 0.281222 0.024 Uiso 1 1 calc R . . . .
C8 C 0.12477(18) 0.2300(2) 0.16701(14) 0.0241(4) Uani 1 1 d . . . . .
H8 H 0.069733 0.277258 0.116066 0.029 Uiso 1 1 calc R . . . .
C9 C 0.11601(19) 0.0881(2) 0.14136(16) 0.0279(5) Uani 1 1 d . . . . .
H9A H 0.136310 0.076536 0.086017 0.042 Uiso 1 1 calc GR . . . .
H9B H 0.038071 0.058378 0.131256 0.042 Uiso 1 1 calc GR . . . .
H9C H 0.168008 0.038201 0.190327 0.042 Uiso 1 1 calc GR . . . .
C10 C 0.0895(2) 0.2541(3) 0.25121(17) 0.0347(6) Uani 1 1 d . . . . .
H10A H 0.141686 0.209044 0.302805 0.052 Uiso 1 1 calc GR . . . .
H10B H 0.012163 0.222352 0.240925 0.052 Uiso 1 1 calc GR . . . .
H10C H 0.092152 0.346522 0.263817 0.052 Uiso 1 1 calc GR . . . .
C11 C 0.94646(17) 0.28394(18) 0.48686(13) 0.0174(4) Uani 1 1 d . . . . .
C12 C 0.88155(16) 0.37049(18) 0.52566(13) 0.0169(4) Uani 1 1 d . . . . .
C13 C 0.93095(17) 0.44998(19) 0.60177(13) 0.0190(4) Uani 1 1 d . . . . .
H13 H 0.877689 0.499185 0.620272 0.023 Uiso 1 1 calc R . . . .
C14 C 1.04185(18) 0.4686(2) 0.65351(13) 0.0217(4) Uani 1 1 d . . . . .
H14 H 1.052107 0.528267 0.701486 0.026 Uiso 1 1 calc R . . . .
C15 C 1.14174(17) 0.41453(19) 0.64728(13) 0.0207(4) Uani 1 1 d . . . . .
H15 H 1.210175 0.443495 0.690111 0.025 Uiso 1 1 calc R . . . .
C16 C 1.15296(16) 0.32360(19) 0.58604(13) 0.0189(4) Uani 1 1 d . . . . .
C17 C 1.06358(17) 0.26789(19) 0.51661(14) 0.0190(4) Uani 1 1 d . . . . .
H17 H 1.088921 0.205712 0.482693 0.023 Uiso 1 1 calc R . . . .
C18 C 1.27243(17) 0.2764(2) 0.59550(14) 0.0217(4) Uani 1 1 d . . . . .
H18 H 1.326650 0.331198 0.642110 0.026 Uiso 1 1 calc R . . . .
C19 C 1.28719(19) 0.1383(2) 0.63060(15) 0.0267(5) Uani 1 1 d . . . . .
H19A H 1.275822 0.135117 0.689943 0.040 Uiso 1 1 calc GR . . . .
H19B H 1.363889 0.108342 0.635931 0.040 Uiso 1 1 calc GR . . . .
H19C H 1.231329 0.082822 0.588428 0.040 Uiso 1 1 calc GR . . . .
C20 C 1.30279(18) 0.2897(2) 0.50818(16) 0.0291(5) Uani 1 1 d . . . . .
H20A H 1.252622 0.234786 0.461454 0.044 Uiso 1 1 calc GR . . . .
H20B H 1.381776 0.263366 0.519048 0.044 Uiso 1 1 calc GR . . . .
H20C H 1.293408 0.379345 0.488082 0.044 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
Zn1 S1 2.2750(5) . ?
Zn1 S2 2.2720(5) . ?
Zn1 O1 1.9789(15) . ?
Zn1 O2 1.9777(14) . ?
S1 C1 1.736(2) . ?
S2 C11 1.7422(19) . ?
O1 C2 1.274(2) . ?
O2 C12 1.277(2) . ?
C1 C2 1.468(3) . ?
C1 C7 1.390(3) . ?
C2 C3 1.422(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.368(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.393(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.375(3) . ?
C6 C7 1.413(3) . ?
C6 C8 1.524(3) . ?
C7 H7 0.9500 . ?
C8 H8 1.0000 . ?
C8 C9 1.525(3) . ?
C8 C10 1.530(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.461(3) . ?
C11 C17 1.390(3) . ?
C12 C13 1.419(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.373(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.392(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.383(3) . ?
C16 C17 1.409(3) . ?
C16 C18 1.525(3) . ?
C17 H17 0.9500 . ?
C18 H18 1.0000 . ?
C18 C19 1.529(3) . ?
C18 C20 1.530(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S2 Zn1 S1 134.70(2) . . ?
O1 Zn1 S1 87.30(4) . . ?
O1 Zn1 S2 118.04(5) . . ?
O2 Zn1 S1 121.49(4) . . ?
O2 Zn1 S2 87.16(4) . . ?
O2 Zn1 O1 108.75(6) . . ?
C1 S1 Zn1 96.01(7) . . ?
C11 S2 Zn1 96.16(7) . . ?
C2 O1 Zn1 118.83(13) . . ?
C12 O2 Zn1 119.12(12) . . ?
C2 C1 S1 117.59(14) . . ?
C7 C1 S1 116.76(15) . . ?
C7 C1 C2 125.65(18) . . ?
O1 C2 C1 120.07(18) . . ?
O1 C2 C3 115.76(18) . . ?
C3 C2 C1 124.16(18) . . ?
C2 C3 H3 114.3 . . ?
C4 C3 C2 131.3(2) . . ?
C4 C3 H3 114.3 . . ?
C3 C4 H4 114.7 . . ?
C3 C4 C5 130.7(2) . . ?
C5 C4 H4 114.7 . . ?
C4 C5 H5 116.2 . . ?
C6 C5 C4 127.7(2) . . ?
C6 C5 H5 116.2 . . ?
C5 C6 C7 126.3(2) . . ?
C5 C6 C8 117.45(18) . . ?
C7 C6 C8 116.28(19) . . ?
C1 C7 C6 133.90(19) . . ?
C1 C7 H7 113.0 . . ?
C6 C7 H7 113.0 . . ?
C6 C8 H8 107.1 . . ?
C6 C8 C9 112.30(18) . . ?
C6 C8 C10 111.35(17) . . ?
C9 C8 H8 107.1 . . ?
C9 C8 C10 111.63(19) . . ?
C10 C8 H8 107.1 . . ?
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 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 S2 117.46(14) . . ?
C17 C11 S2 116.34(14) . . ?
C17 C11 C12 126.20(17) . . ?
O2 C12 C11 120.08(17) . . ?
O2 C12 C13 116.07(17) . . ?
C13 C12 C11 123.84(17) . . ?
C12 C13 H13 114.2 . . ?
C14 C13 C12 131.62(19) . . ?
C14 C13 H13 114.2 . . ?
C13 C14 H14 114.7 . . ?
C13 C14 C15 130.68(19) . . ?
C15 C14 H14 114.7 . . ?
C14 C15 H15 116.2 . . ?
C16 C15 C14 127.59(19) . . ?
C16 C15 H15 116.2 . . ?
C15 C16 C17 125.96(19) . . ?
C15 C16 C18 117.36(18) . . ?
C17 C16 C18 116.66(18) . . ?
C11 C17 C16 134.07(19) . . ?
C11 C17 H17 113.0 . . ?
C16 C17 H17 113.0 . . ?
C16 C18 H18 107.4 . . ?
C16 C18 C19 109.96(17) . . ?
C16 C18 C20 112.87(17) . . ?
C19 C18 H18 107.4 . . ?
C19 C18 C20 111.64(18) . . ?
C20 C18 H18 107.4 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 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 S1 C1 C2 0.62(15) . . . . ?
Zn1 S1 C1 C7 179.99(14) . . . . ?
Zn1 S2 C11 C12 -0.66(15) . . . . ?
Zn1 S2 C11 C17 179.40(14) . . . . ?
Zn1 O1 C2 C1 5.4(2) . . . . ?
Zn1 O1 C2 C3 -173.78(14) . . . . ?
Zn1 O2 C12 C11 1.7(2) . . . . ?
Zn1 O2 C12 C13 -177.82(13) . . . . ?
S1 C1 C2 O1 -3.8(3) . . . . ?
S1 C1 C2 C3 175.27(16) . . . . ?
S1 C1 C7 C6 178.90(19) . . . . ?
S2 C11 C12 O2 -0.5(2) . . . . ?
S2 C11 C12 C13 178.95(15) . . . . ?
S2 C11 C17 C16 178.94(19) . . . . ?
O1 C2 C3 C4 -175.1(2) . . . . ?
O2 C12 C13 C14 -178.8(2) . . . . ?
C1 C2 C3 C4 5.7(4) . . . . ?
C2 C1 C7 C6 -1.8(4) . . . . ?
C2 C3 C4 C5 -0.4(4) . . . . ?
C3 C4 C5 C6 -4.3(4) . . . . ?
C4 C5 C6 C7 1.7(4) . . . . ?
C4 C5 C6 C8 -177.5(2) . . . . ?
C5 C6 C7 C1 3.2(4) . . . . ?
C5 C6 C8 C9 114.3(2) . . . . ?
C5 C6 C8 C10 -119.7(2) . . . . ?
C7 C1 C2 O1 176.84(18) . . . . ?
C7 C1 C2 C3 -4.0(3) . . . . ?
C7 C6 C8 C9 -65.0(2) . . . . ?
C7 C6 C8 C10 61.0(3) . . . . ?
C8 C6 C7 C1 -177.6(2) . . . . ?
C11 C12 C13 C14 1.7(3) . . . . ?
C12 C11 C17 C16 -1.0(4) . . . . ?
C12 C13 C14 C15 0.0(4) . . . . ?
C13 C14 C15 C16 -1.5(4) . . . . ?
C14 C15 C16 C17 0.4(3) . . . . ?
C14 C15 C16 C18 -178.0(2) . . . . ?
C15 C16 C17 C11 1.5(4) . . . . ?
C15 C16 C18 C19 108.6(2) . . . . ?
C15 C16 C18 C20 -126.0(2) . . . . ?
C17 C11 C12 O2 179.44(18) . . . . ?
C17 C11 C12 C13 -1.1(3) . . . . ?
C17 C16 C18 C19 -70.0(2) . . . . ?
C17 C16 C18 C20 55.4(2) . . . . ?
C18 C16 C17 C11 179.9(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT094_znshk2              
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       5.03 Report
RESPONSE: The crystal used was twinned/cracked. Our trials with cell_now
indicated more than 3 components, but one major component. Only the major
component was used for structure solution and refinement. This resulted
with a residual electron density of 1.1 e-/A3. No  efforts were made to 
recollect the data to rectify this minor problem.
;
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Dichloromethane'
