# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_wp44b_0m
_database_code_depnum_ccdc_archive 'CCDC 1993703'
loop_
_audit_author_name
_audit_author_address
'Ana Torvisco'
;Technical Univeristy of Graz
Austria
;
_audit_update_record             
;
2020-09-23 deposited with the CCDC.	2020-10-06 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT906_wp44b_0m            
;
PROBLEM: Large K Value in the Analysis of Variance ......      3.118 Check
RESPONSE: The K value is large only for weak reflections with Fc/Fcmax lower than 0.018.
;
# Added during the CSD deposition process: Wednesday 23 September 2020 02:44 PM
# end Validation Reply Form

_audit_creation_date             2020-09-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H46 N2 O2 S4 Zn'
_chemical_formula_sum            'C22 H46 N2 O2 S4 Zn'
_chemical_formula_weight         564.22
_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'
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      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   11.1922(3)
_cell_length_b                   11.5319(3)
_cell_length_c                   22.9826(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2966.30(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9692
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.90
_cell_measurement_theta_min      3.09
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.129
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6727
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0872 before and 0.0567 after correction.
The Ratio of minimum to maximum transmission is 0.9022.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_unetI/netI     0.0110
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            75890
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        26.998
_diffrn_reflns_theta_max         26.998
_diffrn_reflns_theta_min         1.772
_diffrn_ambient_temperature      100.01
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_type              'Incoatec I\ms'
_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                3102
_reflns_number_total             3246
_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 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXD  (Sheldrick, 2008)'
_refine_diff_density_max         0.551
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.270
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         3246
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0349
_refine_ls_restrained_S_all      1.266
_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)+4.9391P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0728
_refine_ls_wR_factor_ref         0.0735
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{C2, C2A}
3. Restrained distances
 C2-C3 \\sim C2-C7 \\sim C2A-C3 \\sim C2A-C7
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
C2 \\sim C2A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
O1 \\sim O1A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
S2 \\sim S2A \\sim S1 \\sim S1A: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.01 within 2A
Uanis(S1A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C1) = Uanis(C1A)
Uanis(C2) = Uanis(C2A)
5. Others
 Sof(H7BC)=Sof(H7BD)=Sof(S1A)=Sof(O1A)=Sof(C1A)=Sof(S2A)=Sof(C2A)=Sof(H2A)=1-
 FVAR(1)
 Sof(H7AA)=Sof(H7AB)=Sof(O1)=Sof(S1)=Sof(S2)=Sof(C1)=Sof(C2)=Sof(H2)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C2(H2), C2A(H2A)
6.b Secondary CH2 refined with riding coordinates:
 C7(H7AA,H7AB), C7(H7BC,H7BD), C10(H10A,H10B)
6.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C8(H8A,H8B,H8C), C9(H9A,
 H9B,H9C), C11(H11A,H11B,H11C)
;
_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 0.0000 0.02640(3) 0.2500 0.01771(10) Uani 1 2 d S T P . .
N2 N 0.0798(2) -0.11059(19) 0.29905(9) 0.0307(5) Uani 1 1 d . . . . .
C3 C 0.18466(19) 0.30391(19) 0.02116(9) 0.0190(4) Uani 1 1 d D . . . .
C4 C 0.1603(2) 0.17595(19) 0.00729(10) 0.0239(5) Uani 1 1 d . . . . .
H4A H 0.0746 0.1647 0.0008 0.036 Uiso 1 1 calc R U . . .
H4B H 0.1863 0.1277 0.0400 0.036 Uiso 1 1 calc R U . . .
H4C H 0.2045 0.1537 -0.0278 0.036 Uiso 1 1 calc R U . . .
C5 C 0.3194(2) 0.3212(2) 0.02789(10) 0.0264(5) Uani 1 1 d . . . . .
H5A H 0.3598 0.2979 -0.0081 0.040 Uiso 1 1 calc R U . . .
H5B H 0.3487 0.2736 0.0602 0.040 Uiso 1 1 calc R U . . .
H5C H 0.3362 0.4031 0.0359 0.040 Uiso 1 1 calc R U . . .
C7 C 0.1331(2) 0.46059(19) 0.09826(10) 0.0248(5) Uani 1 1 d D . . . .
H7AA H 0.2173 0.4704 0.1105 0.030 Uiso 0.9413(16) 1 calc R U P A 1
H7AB H 0.1180 0.5155 0.0660 0.030 Uiso 0.9413(16) 1 calc R U P A 1
H7BC H 0.2173 0.4704 0.1105 0.030 Uiso 0.0587(16) 1 calc R U P A 2
H7BD H 0.1180 0.5155 0.0660 0.030 Uiso 0.0587(16) 1 calc R U P A 2
C6 C 0.1401(2) 0.3778(2) -0.03002(10) 0.0303(5) Uani 1 1 d . . . . .
H6A H 0.1780 0.3512 -0.0661 0.045 Uiso 1 1 calc R U . . .
H6B H 0.1606 0.4593 -0.0232 0.045 Uiso 1 1 calc R U . . .
H6C H 0.0532 0.3701 -0.0334 0.045 Uiso 1 1 calc R U . . .
C8 C 0.0525(2) 0.4917(2) 0.14877(12) 0.0347(6) Uani 1 1 d . . . . .
H8A H -0.0312 0.4831 0.1369 0.052 Uiso 1 1 calc R U . . .
H8B H 0.0673 0.5722 0.1605 0.052 Uiso 1 1 calc R U . . .
H8C H 0.0691 0.4400 0.1816 0.052 Uiso 1 1 calc R U . . .
C10 C 0.0620(3) -0.2151(2) 0.26289(12) 0.0374(7) Uani 1 1 d . . . . .
H10A H 0.0731 -0.2854 0.2870 0.045 Uiso 1 1 calc R U . . .
H10B H 0.1220 -0.2166 0.2313 0.045 Uiso 1 1 calc R U . . .
C9 C 0.0175(3) -0.1260(3) 0.35576(11) 0.0405(7) Uani 1 1 d . . . . .
H9A H -0.0684 -0.1355 0.3490 0.061 Uiso 1 1 calc R U . . .
H9B H 0.0311 -0.0576 0.3802 0.061 Uiso 1 1 calc R U . . .
H9C H 0.0488 -0.1949 0.3754 0.061 Uiso 1 1 calc R U . . .
C11 C 0.2080(3) -0.0924(3) 0.31021(15) 0.0470(8) Uani 1 1 d . . . . .
H11A H 0.2504 -0.0843 0.2731 0.071 Uiso 1 1 calc R U . . .
H11B H 0.2402 -0.1590 0.3316 0.071 Uiso 1 1 calc R U . . .
H11C H 0.2188 -0.0218 0.3334 0.071 Uiso 1 1 calc R U . . .
O1 O 0.15598(14) 0.26234(14) 0.12281(6) 0.0178(3) Uani 0.9413(16) 1 d . U P A 1
S1 S 0.15711(6) 0.11709(5) 0.20415(3) 0.01916(15) Uani 0.9413(16) 1 d . U P A 1
S2 S -0.06493(6) 0.18274(6) 0.13874(3) 0.02514(17) Uani 0.9413(16) 1 d . U P A
1
C1 C 0.0808(2) 0.1935(2) 0.15193(9) 0.0176(5) Uani 0.9413(16) 1 d . . P A 1
C2 C 0.11615(19) 0.33798(18) 0.07602(9) 0.0204(4) Uani 0.9413(16) 1 d D U P A 1
H2 H 0.0290 0.3244 0.0692 0.024 Uiso 0.9413(16) 1 calc R U P A 1
S1A S 0.1103(10) 0.1243(9) 0.1812(5) 0.0194(18) Uani 0.0587(16) 1 d . U P A 2
O1A O 0.016(2) 0.261(2) 0.1002(10) 0.018(4) Uani 0.0587(16) 1 d . U P A 2
C1A C 0.005(5) 0.180(3) 0.1417(16) 0.0176(5) Uani 0.0587(16) 1 d . . P A 2
S2A S -0.1433(9) 0.1340(9) 0.1434(4) 0.026(2) Uani 0.0587(16) 1 d . U P A 2
C2A C 0.11615(19) 0.33798(18) 0.07602(9) 0.0204(4) Uani 0.0587(16) 1 d D U P A
2
H2A H 0.1778 0.3049 0.1028 0.024 Uiso 0.0587(16) 1 calc R U P A 2


_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 N2 2.136(2) 3 ?
Zn1 N2 2.136(2) . ?
Zn1 S1 2.3013(6) 3 ?
Zn1 S1 2.3014(6) . ?
Zn1 S1A 2.303(9) . ?
Zn1 S1A 2.303(9) 3 ?
N2 C10 1.478(3) . ?
N2 C9 1.489(3) . ?
N2 C11 1.473(4) . ?
C3 C4 1.534(3) . ?
C3 C5 1.529(3) . ?
C3 C6 1.536(3) . ?
C3 C2 1.527(3) . ?
C3 C2A 1.527(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C7 H7AA 0.9900 . ?
C7 H7AB 0.9900 . ?
C7 H7BC 0.9900 . ?
C7 H7BD 0.9900 . ?
C7 C8 1.514(3) . ?
C7 C2 1.516(3) . ?
C7 C2A 1.516(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C10 C10 1.509(6) 3 ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
O1 C1 1.337(3) . ?
O1 C2 1.455(3) . ?
S1 C1 1.716(2) . ?
S2 C1 1.663(2) . ?
C2 H2 1.0000 . ?
S1A C1A 1.63(5) . ?
O1A C1A 1.34(4) . ?
O1A C2A 1.54(3) . ?
C1A S2A 1.74(6) . ?
C2A H2A 1.0000 . ?

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
N2 Zn1 N2 84.63(12) 3 . ?
N2 Zn1 S1 104.97(6) 3 3 ?
N2 Zn1 S1 114.45(6) . 3 ?
N2 Zn1 S1 114.45(6) 3 . ?
N2 Zn1 S1 104.97(6) . . ?
N2 Zn1 S1A 103.0(3) 3 . ?
N2 Zn1 S1A 120.1(3) 3 3 ?
N2 Zn1 S1A 120.1(3) . . ?
N2 Zn1 S1A 103.0(3) . 3 ?
S1 Zn1 S1 125.94(3) 3 . ?
S1A Zn1 S1A 121.3(5) . 3 ?
C10 N2 Zn1 104.48(15) . . ?
C10 N2 C9 109.4(2) . . ?
C9 N2 Zn1 110.75(16) . . ?
C11 N2 Zn1 113.19(17) . . ?
C11 N2 C10 110.2(2) . . ?
C11 N2 C9 108.7(2) . . ?
C4 C3 C6 108.47(18) . . ?
C5 C3 C4 108.76(19) . . ?
C5 C3 C6 109.00(19) . . ?
C2 C3 C4 109.26(18) . . ?
C2 C3 C5 112.23(18) . . ?
C2 C3 C6 109.06(18) . . ?
C2A C3 C4 109.26(18) . . ?
C2A C3 C5 112.23(18) . . ?
C2A C3 C6 109.06(18) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
H7AA C7 H7AB 107.7 . . ?
H7BC C7 H7BD 107.7 . . ?
C8 C7 H7AA 108.8 . . ?
C8 C7 H7AB 108.8 . . ?
C8 C7 H7BC 108.8 . . ?
C8 C7 H7BD 108.8 . . ?
C8 C7 C2 113.9(2) . . ?
C8 C7 C2A 113.9(2) . . ?
C2 C7 H7AA 108.8 . . ?
C2 C7 H7AB 108.8 . . ?
C2A C7 H7BC 108.8 . . ?
C2A C7 H7BD 108.8 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C10 C10 110.18(18) . 3 ?
N2 C10 H10A 109.6 . . ?
N2 C10 H10B 109.6 . . ?
C10 C10 H10A 109.6 3 . ?
C10 C10 H10B 109.6 3 . ?
H10A C10 H10B 108.1 . . ?
N2 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
N2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C11 H11A 109.5 . . ?
N2 C11 H11B 109.5 . . ?
N2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C1 O1 C2 122.23(17) . . ?
C1 S1 Zn1 99.95(8) . . ?
O1 C1 S1 109.96(16) . . ?
O1 C1 S2 124.77(17) . . ?
S2 C1 S1 125.27(14) . . ?
C3 C2 H2 108.7 . . ?
C7 C2 C3 117.09(19) . . ?
C7 C2 H2 108.7 . . ?
O1 C2 C3 107.59(16) . . ?
O1 C2 C7 105.77(17) . . ?
O1 C2 H2 108.7 . . ?
C1A S1A Zn1 100.8(16) . . ?
C1A O1A C2A 137(3) . . ?
S1A C1A S2A 124(2) . . ?
O1A C1A S1A 127(4) . . ?
O1A C1A S2A 109(3) . . ?
C3 C2A O1A 121.1(9) . . ?
C3 C2A H2A 93.6 . . ?
C7 C2A C3 117.09(19) . . ?
C7 C2A O1A 120.6(9) . . ?
C7 C2A H2A 93.6 . . ?
O1A C2A H2A 93.6 . . ?

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 N2 C10 C10 -41.8(3) . . . 3 ?
Zn1 S1 C1 O1 174.35(14) . . . . ?
Zn1 S1 C1 S2 -6.29(17) . . . . ?
Zn1 S1A C1A O1A 169(3) . . . . ?
Zn1 S1A C1A S2A -17(3) . . . . ?
C4 C3 C2 C7 177.48(19) . . . . ?
C4 C3 C2 O1 58.6(2) . . . . ?
C4 C3 C2A C7 177.48(19) . . . . ?
C4 C3 C2A O1A -14.8(11) . . . . ?
C5 C3 C2 C7 56.8(3) . . . . ?
C5 C3 C2 O1 -62.1(2) . . . . ?
C5 C3 C2A C7 56.8(3) . . . . ?
C5 C3 C2A O1A -135.5(11) . . . . ?
C6 C3 C2 C7 -64.1(2) . . . . ?
C6 C3 C2 O1 177.04(17) . . . . ?
C6 C3 C2A C7 -64.1(2) . . . . ?
C6 C3 C2A O1A 103.6(11) . . . . ?
C8 C7 C2 C3 173.8(2) . . . . ?
C8 C7 C2 O1 -66.4(2) . . . . ?
C8 C7 C2A C3 173.8(2) . . . . ?
C8 C7 C2A O1A 5.9(11) . . . . ?
C9 N2 C10 C10 76.9(3) . . . 3 ?
C11 N2 C10 C10 -163.7(3) . . . 3 ?
C1 O1 C2 C3 -121.0(2) . . . . ?
C1 O1 C2 C7 113.1(2) . . . . ?
C2 O1 C1 S1 -179.67(14) . . . . ?
C2 O1 C1 S2 1.0(3) . . . . ?
C1A O1A C2A C3 98(3) . . . . ?
C1A O1A C2A C7 -95(3) . . . . ?
C2A O1A C1A S1A -6(5) . . . . ?
C2A O1A C1A S2A 179(2) . . . . ?

_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_AT78_a
_database_code_depnum_ccdc_archive 'CCDC 1993704'
loop_
_audit_author_name
_audit_author_address
'Ana Torvisco'
;Technical Univeristy of Graz
Austria
;

_audit_update_record             
;
2020-09-23 deposited with the CCDC.	2020-10-06 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT242_AT78_a              
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of         C3 Check
RESPONSE: While typically large differences may indicate that the wrong atom type assignments, false alarms may occur for terminal groups such as the t-butyl moiety. C3 is the central atom of a terminal t-butyl moeity, therefore this is a false alarm.
;
_vrf_PLAT250_AT78_a              
;
PROBLEM: Large U3/U1 Ratio for Average U(i,j) Tensor ....        2.2 Note
RESPONSE: The increased U3/U1 ratio is most probably caused as a consequence of Zn and two atoms of the nitrogen donor being on special positions and potential disorder along this axis. 
;
_vrf_PLAT911_AT78_a              
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600         19 Report
RESPONSE: These reflections were probably affected by unexpected deviations in their intensities for symmetry equivalent measurements and omitted during initial data reduction.
;
# Added during the CSD deposition process: Wednesday 23 September 2020 02:44 PM
# end Validation Reply Form

_publcif_datablock.id            {4a516b48-41d3-4453-8009-9193f7827cfc}
# publcif _publ_body_element loop end

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H35 N O2 S4 Zn'
_chemical_formula_sum            'C21 H35 N O2 S4 Zn'
_chemical_formula_weight         527.11

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'
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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+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                   23.559(8)
_cell_length_b                   8.682(3)
_cell_length_c                   13.815(5)
_cell_angle_alpha                90
_cell_angle_beta                 101.55(2)
_cell_angle_gamma                90
_cell_volume                     2768.5(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9976
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      31.11
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_F_000             1112
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    1.204
_shelx_estimated_absorpt_T_min   0.795
_shelx_estimated_absorpt_T_max   0.942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6221
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_detector_type            'CCD area detector'
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            71670
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_av_R_equivalents  0.0726
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.506
_diffrn_reflns_theta_max         33.101
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.871
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.871
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.871
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             4577
_reflns_number_gt                3236
_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       'Bruker APEX2'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 924)'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0905P)²+2.4800P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_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         4577
_refine_ls_number_parameters     137
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0858
_refine_ls_R_factor_gt           0.0544
_refine_ls_wR_factor_ref         0.1571
_refine_ls_wR_factor_gt          0.1396
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_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
Zn1 Zn 0.500000 0.63608(5) 0.250000 0.03677(15) Uani 1 2 d S T P . .
S1 S 0.49522(3) 0.74215(7) 0.40305(4) 0.03119(16) Uani 1 1 d . . . . .
S2 S 0.60749(3) 0.67489(9) 0.34656(4) 0.03987(18) Uani 1 1 d . . . . .
O1 O 0.59243(8) 0.7950(3) 0.51810(12) 0.0446(5) Uani 1 1 d . . . . .
N1 N 0.500000 0.4034(3) 0.250000 0.0331(6) Uani 1 2 d S T P . .
C1 C 0.56962(11) 0.7406(3) 0.42934(16) 0.0347(5) Uani 1 1 d . . . . .
C2 C 0.65529(12) 0.7952(4) 0.5577(2) 0.0512(8) Uani 1 1 d . . . . .
H2 H 0.675219 0.754728 0.505447 0.061 Uiso 1 1 calc R U . . .
C3 C 0.67471(15) 0.9621(5) 0.5801(3) 0.0638(9) Uani 1 1 d . . . . .
C4 C 0.6613(2) 1.0557(6) 0.4863(4) 0.0932(15) Uani 1 1 d . . . . .
H4A H 0.680594 1.009528 0.436750 0.140 Uiso 1 1 calc R U . . .
H4B H 0.675256 1.161318 0.500040 0.140 Uiso 1 1 calc R U . . .
H4C H 0.619340 1.056971 0.461178 0.140 Uiso 1 1 calc R U . . .
C5 C 0.6461(2) 1.0272(7) 0.6618(4) 0.1023(18) Uani 1 1 d . . . . .
H5A H 0.665286 1.123646 0.686592 0.153 Uiso 1 1 calc R U . . .
H5B H 0.649862 0.952595 0.715959 0.153 Uiso 1 1 calc R U . . .
H5C H 0.605037 1.046861 0.635075 0.153 Uiso 1 1 calc R U . . .
C6 C 0.74122(19) 0.9593(7) 0.6186(4) 0.0958(16) Uani 1 1 d . . . . .
H6A H 0.759745 0.903971 0.571423 0.144 Uiso 1 1 calc R U . . .
H6B H 0.749999 0.907004 0.682769 0.144 Uiso 1 1 calc R U . . .
H6C H 0.755946 1.065079 0.626051 0.144 Uiso 1 1 calc R U . . .
C7 C 0.66580(16) 0.6830(6) 0.6441(2) 0.0701(11) Uani 1 1 d . . . . .
H7A H 0.707459 0.684555 0.675350 0.084 Uiso 1 1 calc R U . . .
H7AB H 0.643723 0.717799 0.693958 0.084 Uiso 1 1 calc R U . . .
C8 C 0.64828(19) 0.5199(6) 0.6139(3) 0.0772(12) Uani 1 1 d . . . . .
H8A H 0.606225 0.515225 0.590199 0.116 Uiso 1 1 calc R U . . .
H8B H 0.659412 0.451352 0.670896 0.116 Uiso 1 1 calc R U . . .
H8C H 0.667818 0.487301 0.561022 0.116 Uiso 1 1 calc R U . . .
C9 C 0.49226(13) 0.3246(3) 0.16457(16) 0.0379(6) Uani 1 1 d . . . . .
H9 H 0.486228 0.380037 0.104083 0.046 Uiso 1 1 calc R U . . .
C10 C 0.49279(17) 0.1671(3) 0.16207(19) 0.0522(8) Uani 1 1 d . . . . .
H10 H 0.488291 0.113841 0.100924 0.063 Uiso 1 1 calc R U . . .
C11 C 0.500000 0.0868(5) 0.250000 0.0639(15) Uani 1 2 d S T P . .
H11 H 0.500002 -0.022590 0.250000 0.077 Uiso 1 2 calc R U P . .


_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 N1 2.020(3) . ?
Zn1 S1 2.3296(9) 2_655 ?
Zn1 S1 2.3296(9) . ?
Zn1 S2 2.6368(11) . ?
Zn1 S2 2.6369(11) 2_655 ?
S1 C1 1.717(3) . ?
S2 C1 1.685(2) . ?
O1 C1 1.323(3) . ?
O1 C2 1.472(3) . ?
N1 C9 1.345(3) . ?
N1 C9 1.345(3) 2_655 ?
C2 C7 1.522(5) . ?
C2 C3 1.532(5) . ?
C2 H2 1.0000 . ?
C3 C4 1.509(7) . ?
C3 C5 1.533(5) . ?
C3 C6 1.551(6) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.510(6) . ?
C7 H7A 0.9900 . ?
C7 H7AB 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.368(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.381(3) . ?
C10 H10 0.9500 . ?
C11 H11 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
N1 Zn1 S1 113.28(2) . 2_655 ?
N1 Zn1 S1 113.28(2) . . ?
S1 Zn1 S1 133.43(4) 2_655 . ?
N1 Zn1 S2 97.34(2) . . ?
S1 Zn1 S2 101.10(3) 2_655 . ?
S1 Zn1 S2 72.93(3) . . ?
N1 Zn1 S2 97.34(2) . 2_655 ?
S1 Zn1 S2 72.93(3) 2_655 2_655 ?
S1 Zn1 S2 101.10(3) . 2_655 ?
S2 Zn1 S2 165.32(4) . 2_655 ?
C1 S1 Zn1 87.48(8) . . ?
C1 S2 Zn1 78.53(9) . . ?
C1 O1 C2 122.4(2) . . ?
C9 N1 C9 118.8(3) . 2_655 ?
C9 N1 Zn1 120.58(15) . . ?
C9 N1 Zn1 120.59(15) 2_655 . ?
O1 C1 S2 125.3(2) . . ?
O1 C1 S1 113.65(18) . . ?
S2 C1 S1 121.06(14) . . ?
O1 C2 C7 106.5(3) . . ?
O1 C2 C3 108.3(3) . . ?
C7 C2 C3 116.8(3) . . ?
O1 C2 H2 108.3 . . ?
C7 C2 H2 108.3 . . ?
C3 C2 H2 108.3 . . ?
C4 C3 C2 109.4(3) . . ?
C4 C3 C5 112.7(4) . . ?
C2 C3 C5 109.9(4) . . ?
C4 C3 C6 109.1(4) . . ?
C2 C3 C6 107.1(3) . . ?
C5 C3 C6 108.4(3) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 C2 113.0(3) . . ?
C8 C7 H7A 109.0 . . ?
C2 C7 H7A 109.0 . . ?
C8 C7 H7AB 109.0 . . ?
C2 C7 H7AB 109.0 . . ?
H7A C7 H7AB 107.8 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 C10 122.0(2) . . ?
N1 C9 H9 119.0 . . ?
C10 C9 H9 119.0 . . ?
C9 C10 C11 118.8(3) . . ?
C9 C10 H10 120.6 . . ?
C11 C10 H10 120.6 . . ?
C10 C11 C10 119.4(4) . 2_655 ?
C10 C11 H11 120.3 . . ?
C10 C11 H11 120.3 2_655 . ?

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
C2 O1 C1 S2 -3.9(4) . . . . ?
C2 O1 C1 S1 176.2(2) . . . . ?
Zn1 S2 C1 O1 179.9(2) . . . . ?
Zn1 S2 C1 S1 -0.26(14) . . . . ?
Zn1 S1 C1 O1 -179.8(2) . . . . ?
Zn1 S1 C1 S2 0.29(16) . . . . ?
C1 O1 C2 C7 -113.2(3) . . . . ?
C1 O1 C2 C3 120.4(3) . . . . ?
O1 C2 C3 C4 -60.2(4) . . . . ?
C7 C2 C3 C4 179.6(3) . . . . ?
O1 C2 C3 C5 64.1(4) . . . . ?
C7 C2 C3 C5 -56.1(4) . . . . ?
O1 C2 C3 C6 -178.4(3) . . . . ?
C7 C2 C3 C6 61.5(4) . . . . ?
O1 C2 C7 C8 62.0(4) . . . . ?
C3 C2 C7 C8 -176.9(3) . . . . ?
C9 N1 C9 C10 -0.9(2) 2_655 . . . ?
Zn1 N1 C9 C10 179.1(2) . . . . ?
N1 C9 C10 C11 1.7(5) . . . . ?
C9 C10 C11 C10 -0.8(2) . . . 2_655 ?

_refine_diff_density_max         1.370
_refine_diff_density_min         -0.809
_refine_diff_density_rms         0.101




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