# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2116783'
_audit_update_record             
;
2021-10-19 deposited with the CCDC.	2022-04-11 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT430_shelx               
;
PROBLEM: Short Inter D...A Contact  O2       ..O2       .       2.59 Ang.  
RESPONSE: Crystal structure was refined as a 2-component twin, all attempts
to better improve the solution failed.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C2 H6 O2 S Zn'
_chemical_formula_weight         159.50

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'

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

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

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

_cell_length_a                   4.5135(8)
_cell_length_b                   7.7984(11)
_cell_length_c                   7.8400(13)
_cell_angle_alpha                89.141(12)
_cell_angle_beta                 80.887(14)
_cell_angle_gamma                84.090(13)
_cell_volume                     271.02(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1045
_cell_measurement_theta_min      3.7020
_cell_measurement_theta_max      29.9470

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.954
_exptl_crystal_F_000             160
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    4.785
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.537
_exptl_absorpt_correction_T_max  0.787
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_detector                 'CCD plate'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.2974
_diffrn_reflns_number            2895
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_av_R_equivalents  0.0810
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.626
_diffrn_reflns_theta_max         26.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             1117
_reflns_number_gt                977
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1310P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1117
_refine_ls_number_parameters     57
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0632
_refine_ls_wR_factor_ref         0.1688
_refine_ls_wR_factor_gt          0.1609
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.088
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.6261 277 1611 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
1.0000
2 0.3739 267 1611 nmt 1.0092 -0.0002 -0.0316 -0.0052 0.9993 0.0151 0.0935
-0.0181 0.9888
_oxdiff_twin_integration_method  simultaneous
_twin_special_details            
;
Component 2 rotated by 3.1089° 
around [-0.20 -0.98 -0.08] (reciprocal) or [-0.39 -0.92 -0.02] (direct)
;


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
C1 C 0.0005(13) 0.7256(7) 0.1360(7) 0.0223(12) Uani 1 1 d . . . . .
H1A H 0.069879 0.836544 0.108531 0.033 Uiso 1 1 calc R U . . .
H1B H -0.211610 0.731333 0.131401 0.033 Uiso 1 1 calc R U . . .
H1C H 0.107474 0.641988 0.053908 0.033 Uiso 1 1 calc R U . . .
C2 C 0.5819(14) 0.8709(7) 0.7487(8) 0.0207(12) Uani 1 1 d . . . . .
H2A H 0.708423 0.929935 0.662029 0.031 Uiso 1 1 calc R U . . .
H2B H 0.694305 0.831186 0.838318 0.031 Uiso 1 1 calc R U . . .
H2C H 0.410882 0.948279 0.796929 0.031 Uiso 1 1 calc R U . . .
O1 O 0.3215(9) 0.7803(5) 0.5060(6) 0.0168(8) Uani 1 1 d . . . . .
O2 O 0.7605(8) 0.5923(4) 0.5743(5) 0.0155(8) Uani 1 1 d . . . . .
S1 S 0.4563(3) 0.69224(15) 0.65396(16) 0.0127(4) Uani 1 1 d . . . . .
Zn1 Zn 0.07268(12) 0.65881(6) 0.36661(7) 0.0143(3) 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
C1 Zn1 1.942(6) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 S1 1.772(5) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
O1 S1 1.517(4) . ?
O1 Zn1 1.998(4) . ?
O2 S1 1.551(4) . ?
O2 Zn1 2.075(4) 1_655 ?
O2 Zn1 2.096(4) 2_666 ?

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
Zn1 C1 H1A 109.5 . . ?
Zn1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Zn1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
S1 C2 H2A 109.5 . . ?
S1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
S1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
S1 O1 Zn1 121.8(2) . . ?
S1 O2 Zn1 129.1(2) . 1_655 ?
S1 O2 Zn1 127.4(2) . 2_666 ?
Zn1 O2 Zn1 103.20(16) 1_655 2_666 ?
O1 S1 O2 106.9(2) . . ?
O1 S1 C2 100.5(2) . . ?
O2 S1 C2 101.3(3) . . ?
C1 Zn1 O1 124.8(2) . . ?
C1 Zn1 O2 127.8(2) . 1_455 ?
O1 Zn1 O2 95.98(16) . 1_455 ?
C1 Zn1 O2 122.4(2) . 2_666 ?
O1 Zn1 O2 96.44(15) . 2_666 ?
O2 Zn1 O2 76.80(16) 1_455 2_666 ?

_refine_diff_density_max         1.568
_refine_diff_density_min         -1.647
_refine_diff_density_rms         0.288



####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2116784'
_audit_update_record             
;
2021-10-19 deposited with the CCDC.	2022-04-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H72 O8 S4 Zn4'
_chemical_formula_weight         974.61

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'

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

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

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

_cell_length_a                   11.9492(3)
_cell_length_b                   12.8183(7)
_cell_length_c                   16.1223(5)
_cell_angle_alpha                86.157(3)
_cell_angle_beta                 78.812(2)
_cell_angle_gamma                75.515(3)
_cell_volume                     2345.05(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5999
_cell_measurement_theta_min      2.8490
_cell_measurement_theta_max      29.9660

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_F_000             1024
_exptl_transmission_factor_min   0.640
_exptl_transmission_factor_max   0.836
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    2.238
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.45a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_detector                 'CCD plate'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.2974
_diffrn_reflns_number            18888
_diffrn_reflns_av_unetI/netI     0.0622
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.390
_diffrn_reflns_theta_max         26.997
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10221
_reflns_number_gt                7731
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0232P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10221
_refine_ls_number_parameters     458
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0374
_refine_ls_wR_factor_ref         0.0720
_refine_ls_wR_factor_gt          0.0646
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6927(2) 0.0143(3) 0.26607(18) 0.0201(7) Uani 1 1 d . . . . .
C2 C 0.6948(3) -0.0974(3) 0.2385(2) 0.0324(8) Uani 1 1 d . . . . .
H2A H 0.696583 -0.096209 0.177389 0.049 Uiso 1 1 calc R U . . .
H2B H 0.624189 -0.118903 0.268376 0.049 Uiso 1 1 calc R U . . .
H2C H 0.764866 -0.149062 0.251865 0.049 Uiso 1 1 calc R U . . .
C3 C 0.8022(3) 0.0475(3) 0.2184(2) 0.0347(9) Uani 1 1 d . . . . .
H3A H 0.872593 -0.005104 0.230284 0.052 Uiso 1 1 calc R U . . .
H3B H 0.802309 0.118835 0.236855 0.052 Uiso 1 1 calc R U . . .
H3C H 0.802063 0.050234 0.157559 0.052 Uiso 1 1 calc R U . . .
C4 C 0.6969(3) 0.0101(3) 0.36043(19) 0.0341(9) Uani 1 1 d . . . . .
H4A H 0.626860 -0.010395 0.392600 0.051 Uiso 1 1 calc R U . . .
H4B H 0.698885 0.081102 0.378172 0.051 Uiso 1 1 calc R U . . .
H4C H 0.767493 -0.043268 0.371012 0.051 Uiso 1 1 calc R U . . .
C5 C 0.5844(2) 0.4775(3) 0.23017(17) 0.0168(7) Uani 1 1 d . . . . .
C6 C 0.6349(3) 0.4796(3) 0.13490(18) 0.0261(8) Uani 1 1 d . . . . .
H6A H 0.687319 0.528737 0.123520 0.039 Uiso 1 1 calc R U . . .
H6B H 0.570378 0.504451 0.103437 0.039 Uiso 1 1 calc R U . . .
H6C H 0.679122 0.406917 0.117064 0.039 Uiso 1 1 calc R U . . .
C7 C 0.6869(2) 0.4417(3) 0.27785(19) 0.0237(7) Uani 1 1 d . . . . .
H7A H 0.730563 0.368268 0.261807 0.036 Uiso 1 1 calc R U . . .
H7B H 0.656429 0.443362 0.338856 0.036 Uiso 1 1 calc R U . . .
H7C H 0.739335 0.490640 0.263443 0.036 Uiso 1 1 calc R U . . .
C8 C 0.5164(3) 0.5904(3) 0.25562(19) 0.0236(7) Uani 1 1 d . . . . .
H8A H 0.568993 0.639382 0.242911 0.035 Uiso 1 1 calc R U . . .
H8B H 0.484369 0.590977 0.316381 0.035 Uiso 1 1 calc R U . . .
H8C H 0.451883 0.614074 0.224066 0.035 Uiso 1 1 calc R U . . .
C9 C -0.0253(2) 0.2798(3) 0.43188(18) 0.0198(7) Uani 1 1 d . . . . .
C10 C -0.0085(3) 0.2534(3) 0.52281(18) 0.0361(10) Uani 1 1 d . . . . .
H10A H -0.085297 0.268010 0.560521 0.054 Uiso 1 1 calc R U . . .
H10B H 0.039501 0.298028 0.538557 0.054 Uiso 1 1 calc R U . . .
H10C H 0.031273 0.177090 0.527881 0.054 Uiso 1 1 calc R U . . .
C11 C -0.1057(3) 0.2146(3) 0.4098(2) 0.0307(9) Uani 1 1 d . . . . .
H11A H -0.071512 0.137615 0.418137 0.046 Uiso 1 1 calc R U . . .
H11B H -0.114362 0.228827 0.350598 0.046 Uiso 1 1 calc R U . . .
H11C H -0.183076 0.235381 0.446477 0.046 Uiso 1 1 calc R U . . .
C12 C -0.0848(3) 0.3987(3) 0.4249(2) 0.0348(9) Uani 1 1 d . . . . .
H12A H -0.160327 0.414609 0.464098 0.052 Uiso 1 1 calc R U . . .
H12B H -0.098025 0.416252 0.366900 0.052 Uiso 1 1 calc R U . . .
H12C H -0.034337 0.441932 0.439057 0.052 Uiso 1 1 calc R U . . .
C13 C 0.0768(2) 0.2333(3) 0.07434(17) 0.0188(7) Uani 1 1 d . . . . .
C14 C -0.0499(2) 0.2973(3) 0.10203(19) 0.0291(8) Uani 1 1 d . . . . .
H14A H -0.099681 0.279394 0.066143 0.044 Uiso 1 1 calc R U . . .
H14B H -0.053337 0.374585 0.096627 0.044 Uiso 1 1 calc R U . . .
H14C H -0.078097 0.278970 0.161088 0.044 Uiso 1 1 calc R U . . .
C15 C 0.0773(3) 0.1136(3) 0.0787(2) 0.0308(9) Uani 1 1 d . . . . .
H15A H 0.046393 0.093468 0.136740 0.046 Uiso 1 1 calc R U . . .
H15B H 0.157965 0.070654 0.061445 0.046 Uiso 1 1 calc R U . . .
H15C H 0.027923 0.100056 0.040661 0.046 Uiso 1 1 calc R U . . .
C16 C 0.1206(3) 0.2643(3) -0.01686(18) 0.0322(9) Uani 1 1 d . . . . .
H16A H 0.071149 0.247321 -0.053394 0.048 Uiso 1 1 calc R U . . .
H16B H 0.202128 0.223711 -0.034951 0.048 Uiso 1 1 calc R U . . .
H16C H 0.116843 0.341653 -0.020891 0.048 Uiso 1 1 calc R U . . .
C17 C 0.4040(2) 0.3203(3) 0.48943(17) 0.0181(7) Uani 1 1 d . . . . .
C18 C 0.5284(3) 0.2720(3) 0.5062(2) 0.0328(9) Uani 1 1 d . . . . .
H18A H 0.543587 0.312721 0.550428 0.049 Uiso 1 1 calc R U . . .
H18B H 0.585566 0.275651 0.454217 0.049 Uiso 1 1 calc R U . . .
H18C H 0.535840 0.196579 0.524848 0.049 Uiso 1 1 calc R U . . .
C19 C 0.3111(3) 0.3140(3) 0.56803(18) 0.0274(8) Uani 1 1 d . . . . .
H19A H 0.313867 0.238299 0.583593 0.041 Uiso 1 1 calc R U . . .
H19B H 0.233065 0.349770 0.556120 0.041 Uiso 1 1 calc R U . . .
H19C H 0.326719 0.349920 0.614840 0.041 Uiso 1 1 calc R U . . .
C20 C 0.3898(2) 0.4348(3) 0.45499(18) 0.0200(7) Uani 1 1 d . . . . .
H20A H 0.389990 0.482532 0.499943 0.030 Uiso 1 1 calc R U . . .
H20B H 0.315283 0.457976 0.434468 0.030 Uiso 1 1 calc R U . . .
H20C H 0.455087 0.437913 0.408273 0.030 Uiso 1 1 calc R U . . .
C21 C 0.5609(2) 0.1826(3) 0.00863(17) 0.0207(7) Uani 1 1 d . . . . .
C22 C 0.4999(3) 0.1915(3) -0.06778(17) 0.0308(8) Uani 1 1 d . . . . .
H22A H 0.476592 0.267298 -0.085328 0.046 Uiso 1 1 calc R U . . .
H22B H 0.429942 0.162540 -0.052283 0.046 Uiso 1 1 calc R U . . .
H22C H 0.554133 0.150263 -0.114553 0.046 Uiso 1 1 calc R U . . .
C23 C 0.6695(3) 0.2289(3) -0.0112(2) 0.0408(11) Uani 1 1 d . . . . .
H23A H 0.726273 0.188827 -0.057432 0.061 Uiso 1 1 calc R U . . .
H23B H 0.705488 0.222587 0.039170 0.061 Uiso 1 1 calc R U . . .
H23C H 0.646362 0.305001 -0.028081 0.061 Uiso 1 1 calc R U . . .
C24 C 0.5904(2) 0.0682(3) 0.04251(18) 0.0221(7) Uani 1 1 d . . . . .
H24A H 0.517502 0.045826 0.065094 0.033 Uiso 1 1 calc R U . . .
H24B H 0.635753 0.064172 0.087643 0.033 Uiso 1 1 calc R U . . .
H24C H 0.636915 0.020309 -0.003223 0.033 Uiso 1 1 calc R U . . .
C25 C 0.2372(2) -0.0481(3) 0.32128(17) 0.0167(7) Uani 1 1 d . . . . .
C26 C 0.3269(3) -0.1560(3) 0.31041(19) 0.0233(7) Uani 1 1 d . . . . .
H26A H 0.297211 -0.209909 0.348360 0.035 Uiso 1 1 calc R U . . .
H26B H 0.401002 -0.148809 0.324120 0.035 Uiso 1 1 calc R U . . .
H26C H 0.340367 -0.178704 0.251726 0.035 Uiso 1 1 calc R U . . .
C27 C 0.1221(3) -0.0552(3) 0.2958(2) 0.0267(8) Uani 1 1 d . . . . .
H27A H 0.137787 -0.076219 0.236510 0.040 Uiso 1 1 calc R U . . .
H27B H 0.065717 0.015194 0.302745 0.040 Uiso 1 1 calc R U . . .
H27C H 0.089295 -0.109041 0.331760 0.040 Uiso 1 1 calc R U . . .
C28 C 0.2180(3) -0.0062(3) 0.41014(17) 0.0247(8) Uani 1 1 d . . . . .
H28A H 0.191717 -0.058952 0.451225 0.037 Uiso 1 1 calc R U . . .
H28B H 0.158076 0.062158 0.415507 0.037 Uiso 1 1 calc R U . . .
H28C H 0.291928 0.005245 0.421023 0.037 Uiso 1 1 calc R U . . .
C29 C 0.1181(2) 0.5633(3) 0.19186(17) 0.0173(7) Uani 1 1 d . . . . .
C30 C -0.0142(2) 0.5787(3) 0.2225(2) 0.0287(8) Uani 1 1 d . . . . .
H30A H -0.034189 0.596424 0.282623 0.043 Uiso 1 1 calc R U . . .
H30B H -0.036662 0.512098 0.214556 0.043 Uiso 1 1 calc R U . . .
H30C H -0.056710 0.637603 0.189982 0.043 Uiso 1 1 calc R U . . .
C31 C 0.1558(3) 0.6652(3) 0.2049(2) 0.0270(8) Uani 1 1 d . . . . .
H31A H 0.114385 0.725213 0.172770 0.041 Uiso 1 1 calc R U . . .
H31B H 0.240797 0.653744 0.185155 0.041 Uiso 1 1 calc R U . . .
H31C H 0.136502 0.682217 0.265137 0.041 Uiso 1 1 calc R U . . .
C32 C 0.1567(3) 0.5267(3) 0.10064(18) 0.0242(8) Uani 1 1 d . . . . .
H32A H 0.127952 0.463070 0.094116 0.036 Uiso 1 1 calc R U . . .
H32B H 0.242737 0.508651 0.086056 0.036 Uiso 1 1 calc R U . . .
H32C H 0.124249 0.584894 0.063008 0.036 Uiso 1 1 calc R U . . .
O1 O 0.47305(15) 0.25013(17) 0.33365(11) 0.0155(5) Uani 1 1 d . . . . .
O2 O 0.26150(15) 0.29212(18) 0.39496(11) 0.0179(5) Uani 1 1 d . . . . .
O3 O 0.51710(16) 0.24796(18) 0.16562(11) 0.0158(5) Uani 1 1 d . . . . .
O4 O 0.35514(15) 0.21274(18) 0.10591(11) 0.0180(5) Uani 1 1 d . . . . .
O5 O 0.39866(16) 0.06079(18) 0.28221(11) 0.0184(5) Uani 1 1 d . . . . .
O6 O 0.19835(15) 0.14824(17) 0.25614(11) 0.0151(4) Uani 1 1 d . . . . .
O7 O 0.14475(15) 0.36249(17) 0.24758(11) 0.0141(4) Uani 1 1 d . . . . .
O8 O 0.31800(15) 0.44065(18) 0.21936(11) 0.0179(5) Uani 1 1 d . . . . .
S1 S 0.38100(6) 0.23278(7) 0.41246(4) 0.01450(16) Uani 1 1 d . . . . .
S2 S 0.45429(6) 0.26957(7) 0.08803(4) 0.01505(16) Uani 1 1 d . . . . .
S3 S 0.29857(6) 0.04418(6) 0.24401(4) 0.01386(16) Uani 1 1 d . . . . .
S4 S 0.19015(6) 0.46170(7) 0.26244(4) 0.01430(16) Uani 1 1 d . . . . .
Zn1 Zn 0.54367(3) 0.11898(3) 0.25027(2) 0.01589(8) Uani 1 1 d . . . . .
Zn2 Zn 0.47762(3) 0.37769(3) 0.24867(2) 0.01500(8) Uani 1 1 d . . . . .
Zn3 Zn 0.12867(3) 0.25595(3) 0.35296(2) 0.01415(8) Uani 1 1 d . . . . .
Zn4 Zn 0.18160(3) 0.25452(3) 0.15054(2) 0.01522(9) 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
C1 C2 1.521(5) . ?
C1 C3 1.526(4) . ?
C1 C4 1.529(4) . ?
C1 Zn1 1.993(3) . ?
C5 C8 1.512(4) . ?
C5 C7 1.529(4) . ?
C5 C6 1.538(4) . ?
C5 Zn2 1.993(3) . ?
C9 C12 1.519(5) . ?
C9 C10 1.523(4) . ?
C9 C11 1.525(4) . ?
C9 Zn3 1.990(3) . ?
C13 C16 1.523(4) . ?
C13 C14 1.526(4) . ?
C13 C15 1.530(5) . ?
C13 Zn4 1.991(3) . ?
C17 C20 1.514(4) . ?
C17 C19 1.527(4) . ?
C17 C18 1.530(4) . ?
C17 S1 1.830(3) . ?
C21 C24 1.511(5) . ?
C21 C23 1.528(4) . ?
C21 C22 1.533(4) . ?
C21 S2 1.831(3) . ?
C25 C28 1.519(4) . ?
C25 C26 1.520(4) . ?
C25 C27 1.535(4) . ?
C25 S3 1.836(3) . ?
C29 C32 1.522(4) . ?
C29 C31 1.524(4) . ?
C29 C30 1.529(4) . ?
C29 S4 1.831(3) . ?
O1 S1 1.5543(18) . ?
O1 Zn2 2.066(2) . ?
O1 Zn1 2.121(2) . ?
O2 S1 1.510(2) . ?
O2 Zn3 2.0049(17) . ?
O3 S2 1.5552(19) . ?
O3 Zn1 2.074(2) . ?
O3 Zn2 2.107(2) . ?
O4 S2 1.5128(18) . ?
O4 Zn4 2.0054(18) . ?
O5 S3 1.5119(18) . ?
O5 Zn1 2.0181(17) . ?
O6 S3 1.548(2) . ?
O6 Zn3 2.060(2) . ?
O6 Zn4 2.1164(19) . ?
O7 S4 1.551(2) . ?
O7 Zn4 2.068(2) . ?
O7 Zn3 2.1170(18) . ?
O8 S4 1.5154(18) . ?
O8 Zn2 2.0102(19) . ?

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
C2 C1 C3 109.0(3) . . ?
C2 C1 C4 109.0(3) . . ?
C3 C1 C4 107.8(2) . . ?
C2 C1 Zn1 110.7(2) . . ?
C3 C1 Zn1 113.0(2) . . ?
C4 C1 Zn1 107.2(2) . . ?
C8 C5 C7 109.4(2) . . ?
C8 C5 C6 108.2(3) . . ?
C7 C5 C6 108.4(2) . . ?
C8 C5 Zn2 110.38(18) . . ?
C7 C5 Zn2 112.9(2) . . ?
C6 C5 Zn2 107.39(19) . . ?
C12 C9 C10 108.7(3) . . ?
C12 C9 C11 108.3(3) . . ?
C10 C9 C11 109.0(3) . . ?
C12 C9 Zn3 106.65(19) . . ?
C10 C9 Zn3 111.09(19) . . ?
C11 C9 Zn3 112.9(2) . . ?
C16 C13 C14 109.1(3) . . ?
C16 C13 C15 108.8(3) . . ?
C14 C13 C15 107.9(3) . . ?
C16 C13 Zn4 111.45(18) . . ?
C14 C13 Zn4 112.2(2) . . ?
C15 C13 Zn4 107.4(2) . . ?
C20 C17 C19 111.1(3) . . ?
C20 C17 C18 111.8(2) . . ?
C19 C17 C18 111.7(3) . . ?
C20 C17 S1 110.6(2) . . ?
C19 C17 S1 105.5(2) . . ?
C18 C17 S1 105.9(2) . . ?
C24 C21 C23 111.4(3) . . ?
C24 C21 C22 111.6(3) . . ?
C23 C21 C22 111.9(2) . . ?
C24 C21 S2 110.1(2) . . ?
C23 C21 S2 106.6(2) . . ?
C22 C21 S2 104.8(2) . . ?
C28 C25 C26 111.6(2) . . ?
C28 C25 C27 112.5(2) . . ?
C26 C25 C27 110.7(3) . . ?
C28 C25 S3 110.1(2) . . ?
C26 C25 S3 105.58(19) . . ?
C27 C25 S3 106.04(19) . . ?
C32 C29 C31 111.8(2) . . ?
C32 C29 C30 112.2(2) . . ?
C31 C29 C30 110.6(3) . . ?
C32 C29 S4 110.3(2) . . ?
C31 C29 S4 105.03(19) . . ?
C30 C29 S4 106.48(19) . . ?
S1 O1 Zn2 132.07(13) . . ?
S1 O1 Zn1 116.58(11) . . ?
Zn2 O1 Zn1 100.12(7) . . ?
S1 O2 Zn3 137.07(14) . . ?
S2 O3 Zn1 132.60(11) . . ?
S2 O3 Zn2 115.29(12) . . ?
Zn1 O3 Zn2 100.33(7) . . ?
S2 O4 Zn4 136.13(14) . . ?
S3 O5 Zn1 140.09(12) . . ?
S3 O6 Zn3 134.01(11) . . ?
S3 O6 Zn4 117.30(10) . . ?
Zn3 O6 Zn4 100.08(9) . . ?
S4 O7 Zn4 134.40(10) . . ?
S4 O7 Zn3 114.99(10) . . ?
Zn4 O7 Zn3 99.83(9) . . ?
S4 O8 Zn2 138.41(11) . . ?
O2 S1 O1 107.10(11) . . ?
O2 S1 C17 101.58(13) . . ?
O1 S1 C17 101.78(12) . . ?
O4 S2 O3 107.14(10) . . ?
O4 S2 C21 101.72(13) . . ?
O3 S2 C21 101.77(13) . . ?
O5 S3 O6 108.24(12) . . ?
O5 S3 C25 102.15(12) . . ?
O6 S3 C25 101.51(12) . . ?
O8 S4 O7 107.40(12) . . ?
O8 S4 C29 102.11(12) . . ?
O7 S4 C29 101.85(12) . . ?
C1 Zn1 O5 114.55(11) . . ?
C1 Zn1 O3 129.44(10) . . ?
O5 Zn1 O3 110.87(7) . . ?
C1 Zn1 O1 119.06(10) . . ?
O5 Zn1 O1 92.89(8) . . ?
O3 Zn1 O1 78.64(8) . . ?
C5 Zn2 O8 114.74(11) . . ?
C5 Zn2 O1 129.46(10) . . ?
O8 Zn2 O1 110.73(7) . . ?
C5 Zn2 O3 117.60(10) . . ?
O8 Zn2 O3 93.90(8) . . ?
O1 Zn2 O3 79.12(8) . . ?
C9 Zn3 O2 116.90(10) . . ?
C9 Zn3 O6 129.86(10) . . ?
O2 Zn3 O6 108.48(8) . . ?
C9 Zn3 O7 117.97(11) . . ?
O2 Zn3 O7 91.85(7) . . ?
O6 Zn3 O7 79.08(8) . . ?
C13 Zn4 O4 116.85(10) . . ?
C13 Zn4 O7 128.59(11) . . ?
O4 Zn4 O7 110.25(7) . . ?
C13 Zn4 O6 117.41(10) . . ?
O4 Zn4 O6 92.06(7) . . ?
O7 Zn4 O6 78.94(8) . . ?

_refine_diff_density_max         0.795
_refine_diff_density_min         -0.441
_refine_diff_density_rms         0.092



####################################################################### 
# 
# 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_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2116785'
_audit_update_record             
;
2021-10-19 deposited with the CCDC.	2022-04-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H36 O6 S2 Zn2'
_chemical_formula_weight         711.47

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'

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

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

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

_cell_length_a                   8.792(5)
_cell_length_b                   9.326(5)
_cell_length_c                   10.669(5)
_cell_angle_alpha                78.722(5)
_cell_angle_beta                 74.655(5)
_cell_angle_gamma                67.772(5)
_cell_volume                     776.4(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2727
_cell_measurement_theta_min      3.8740
_cell_measurement_theta_max      29.6440

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_F_000             368
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    1.722
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.726
_exptl_absorpt_correction_T_max  0.886
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_detector                 'CCD plate'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.2974
_diffrn_reflns_number            6161
_diffrn_reflns_av_unetI/netI     0.0524
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.373
_diffrn_reflns_theta_max         30.163
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.853
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.853
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.853
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3931
_reflns_number_gt                3412
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0391P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3931
_refine_ls_number_parameters     190
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0361
_refine_ls_wR_factor_ref         0.0872
_refine_ls_wR_factor_gt          0.0826
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1201(3) 0.2555(3) 0.7682(2) 0.0152(4) Uani 1 1 d . . . . .
C2 C 0.0033(3) 0.3684(3) 0.6999(2) 0.0181(5) Uani 1 1 d . . . . .
H2 H -0.053841 0.468190 0.730385 0.022 Uiso 1 1 calc R U . . .
C3 C -0.0319(3) 0.3402(3) 0.5895(2) 0.0203(5) Uani 1 1 d . . . . .
H3 H -0.111871 0.419998 0.546236 0.024 Uiso 1 1 calc R U . . .
C4 C 0.0490(3) 0.1963(3) 0.5424(2) 0.0224(5) Uani 1 1 d . . . . .
H4 H 0.024507 0.176159 0.467399 0.027 Uiso 1 1 calc R U . . .
C5 C 0.1663(3) 0.0818(3) 0.6062(2) 0.0234(5) Uani 1 1 d . . . . .
H5 H 0.223270 -0.017315 0.574353 0.028 Uiso 1 1 calc R U . . .
C6 C 0.2010(3) 0.1112(3) 0.7163(2) 0.0195(5) Uani 1 1 d . . . . .
H6 H 0.282314 0.031105 0.758104 0.023 Uiso 1 1 calc R U . . .
C7 C -0.3431(3) 0.3787(2) 1.2142(2) 0.0142(4) Uani 1 1 d . . . . .
C8 C -0.4931(3) 0.3558(3) 1.2218(2) 0.0174(5) Uani 1 1 d . . . . .
H8 H -0.531599 0.363541 1.144620 0.021 Uiso 1 1 calc R U . . .
C9 C -0.5855(3) 0.3214(3) 1.3435(2) 0.0208(5) Uani 1 1 d . . . . .
H9 H -0.688155 0.305811 1.349909 0.025 Uiso 1 1 calc R U . . .
C10 C -0.5290(3) 0.3097(3) 1.4558(2) 0.0201(5) Uani 1 1 d . . . . .
H10 H -0.592824 0.285941 1.538768 0.024 Uiso 1 1 calc R U . . .
C11 C -0.3785(3) 0.3327(3) 1.4475(2) 0.0203(5) Uani 1 1 d . . . . .
H11 H -0.340112 0.324782 1.524750 0.024 Uiso 1 1 calc R U . . .
C12 C -0.2849(3) 0.3674(3) 1.3259(2) 0.0172(5) Uani 1 1 d . . . . .
H12 H -0.182402 0.383136 1.319465 0.021 Uiso 1 1 calc R U . . .
C13 C 0.3253(3) 0.0950(3) 1.1546(2) 0.0216(5) Uani 1 1 d . . . . .
H13A H 0.244955 0.185332 1.200915 0.026 Uiso 1 1 calc R U . . .
H13B H 0.437779 0.105361 1.130080 0.026 Uiso 1 1 calc R U . . .
C14 C 0.3311(4) -0.0565(3) 1.2412(3) 0.0331(6) Uani 1 1 d . . . . .
H14A H 0.440915 -0.107658 1.267455 0.040 Uiso 1 1 calc R U . . .
H14B H 0.240826 -0.037181 1.320877 0.040 Uiso 1 1 calc R U . . .
C15 C 0.3058(3) -0.1566(3) 1.1579(2) 0.0221(5) Uani 1 1 d . . . . .
H15A H 0.414348 -0.220907 1.107691 0.027 Uiso 1 1 calc R U . . .
H15B H 0.245190 -0.225465 1.211980 0.027 Uiso 1 1 calc R U . . .
C16 C 0.2018(3) -0.0370(3) 1.0693(3) 0.0252(5) Uani 1 1 d . . . . .
H16A H 0.212034 -0.080416 0.988691 0.030 Uiso 1 1 calc R U . . .
H16B H 0.081951 0.001032 1.113738 0.030 Uiso 1 1 calc R U . . .
O1 O -0.04887(17) 0.35854(18) 1.07925(15) 0.0169(3) Uani 1 1 d . . . . .
O2 O -0.28461(18) 0.59304(18) 1.02933(15) 0.0173(3) Uani 1 1 d . . . . .
O3 O 0.27159(18) 0.08800(18) 1.03940(15) 0.0158(3) Uani 1 1 d . . . . .
S1 S -0.22650(6) 0.41540(6) 1.05402(5) 0.01410(12) Uani 1 1 d . . . . .
Zn1 Zn 0.15393(3) 0.29420(3) 0.93115(2) 0.01451(9) 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
C1 C2 1.404(3) . ?
C1 C6 1.408(3) . ?
C1 Zn1 1.960(2) . ?
C2 C3 1.388(3) . ?
C3 C4 1.383(3) . ?
C4 C5 1.386(3) . ?
C5 C6 1.389(3) . ?
C7 C12 1.388(3) . ?
C7 C8 1.394(3) . ?
C7 S1 1.788(2) . ?
C8 C9 1.388(3) . ?
C9 C10 1.384(3) . ?
C10 C11 1.397(3) . ?
C11 C12 1.392(3) . ?
C13 O3 1.450(3) . ?
C13 C14 1.521(4) . ?
C14 C15 1.516(4) . ?
C15 C16 1.499(3) . ?
C16 O3 1.459(3) . ?
O1 S1 1.5273(17) . ?
O1 Zn1 2.0264(16) . ?
O2 S1 1.5281(18) . ?
O2 Zn1 1.9869(17) 2_567 ?
O3 Zn1 2.0881(17) . ?

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
C2 C1 C6 115.4(2) . . ?
C2 C1 Zn1 121.47(17) . . ?
C6 C1 Zn1 123.02(17) . . ?
C3 C2 C1 122.7(2) . . ?
C4 C3 C2 120.2(2) . . ?
C3 C4 C5 119.1(2) . . ?
C4 C5 C6 120.3(2) . . ?
C5 C6 C1 122.4(2) . . ?
C12 C7 C8 121.2(2) . . ?
C12 C7 S1 122.05(16) . . ?
C8 C7 S1 116.75(17) . . ?
C9 C8 C7 119.1(2) . . ?
C10 C9 C8 120.3(2) . . ?
C9 C10 C11 120.3(2) . . ?
C12 C11 C10 119.8(2) . . ?
C7 C12 C11 119.3(2) . . ?
O3 C13 C14 106.32(19) . . ?
C15 C14 C13 105.1(2) . . ?
C16 C15 C14 102.2(2) . . ?
O3 C16 C15 104.20(19) . . ?
S1 O1 Zn1 120.52(10) . . ?
S1 O2 Zn1 119.74(9) . 2_567 ?
C13 O3 C16 107.43(17) . . ?
C13 O3 Zn1 119.66(13) . . ?
C16 O3 Zn1 119.11(14) . . ?
O1 S1 O2 107.37(9) . . ?
O1 S1 C7 100.93(10) . . ?
O2 S1 C7 103.94(9) . . ?
C1 Zn1 O2 133.46(8) . 2_567 ?
C1 Zn1 O1 118.20(8) . . ?
O2 Zn1 O1 97.77(7) 2_567 . ?
C1 Zn1 O3 112.11(8) . . ?
O2 Zn1 O3 93.12(7) 2_567 . ?
O1 Zn1 O3 92.88(7) . . ?

_refine_diff_density_max         0.652
_refine_diff_density_min         -0.495
_refine_diff_density_rms         0.087



