# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_pc117_sq
_database_code_depnum_ccdc_archive 'CCDC 2325488'
loop_
_audit_author_name
_audit_author_address
'Wolfgang Frey'
;University of Stuttgart
Germany
;
_audit_update_record             
;
2024-01-15 deposited with the CCDC.	2024-05-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ZnbmsabDTBBPY
_chemical_name_common            Znbsdtbbpy
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H34 N4 O4 S2 Zn'
_chemical_formula_sum            'C26 H34 N4 O4 S2 Zn'
_chemical_formula_weight         596.06

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           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   6.8118(4)
_cell_length_b                   17.4551(9)
_cell_length_c                   28.7818(17)
_cell_angle_alpha                90
_cell_angle_beta                 95.371(2)
_cell_angle_gamma                90
_cell_volume                     3407.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    160(2)
_cell_measurement_reflns_used    5360
_cell_measurement_theta_min      1.839
_cell_measurement_theta_max      26.348

_exptl_crystal_description       blade
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_F_000             1248
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.653
_exptl_crystal_size_mid          0.121
_exptl_crystal_size_min          0.073
_exptl_absorpt_coefficient_mu    0.875
_shelx_estimated_absorpt_T_min   0.599
_shelx_estimated_absorpt_T_max   0.939
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6695
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      160(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa APEXII Duo'
_diffrn_measurement_method       'Omega + Phi Scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26211
_diffrn_reflns_av_unetI/netI     0.0442
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         1.839
_diffrn_reflns_theta_max         26.348
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6939
_reflns_number_gt                5360
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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 APEXII Software Suite, 2008'
_computing_cell_refinement       'Bruker APEXII Software Suite, 2008'
_computing_data_reduction        'Bruker APEXII Software Suite, 2008'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL-plus, XP (Sheldrick, 1998)'
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0414P)²+0.7615P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6939
_refine_ls_number_parameters     342
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0371
_refine_ls_wR_factor_ref         0.0857
_refine_ls_wR_factor_gt          0.0814
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_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
Zn1 Zn 0.39342(4) 0.98760(2) 0.35156(2) 0.02199(8) Uani 1 1 d . . . . .
S1 S 0.16580(8) 0.93651(3) 0.43402(2) 0.02247(13) Uani 1 1 d . . . . .
S2 S 0.64732(8) 1.13177(3) 0.33463(2) 0.02199(13) Uani 1 1 d . . . . .
O1 O 0.1830(2) 0.87047(9) 0.40468(6) 0.0295(4) Uani 1 1 d . . . . .
N1 N 0.2892(3) 1.00194(10) 0.41191(6) 0.0233(4) Uani 1 1 d . . . . .
C1 C 0.2834(4) 0.91415(15) 0.48951(8) 0.0324(6) Uani 1 1 d . . . . .
H1A H 0.2132 0.8720 0.5032 0.049 Uiso 1 1 calc R U . . .
H1B H 0.2825 0.9593 0.5098 0.049 Uiso 1 1 calc R U . . .
H1C H 0.4199 0.8988 0.4864 0.049 Uiso 1 1 calc R U . . .
O2 O -0.0322(2) 0.96097(9) 0.44078(5) 0.0267(4) Uani 1 1 d . . . . .
N2 N 0.4699(3) 1.09619(10) 0.35958(6) 0.0216(4) Uani 1 1 d . . . . .
C2 C 0.8549(3) 1.12921(15) 0.37638(8) 0.0313(6) Uani 1 1 d . . . . .
H2A H 0.8782 1.0764 0.3871 0.047 Uiso 1 1 calc R U . . .
H2B H 0.8305 1.1617 0.4030 0.047 Uiso 1 1 calc R U . . .
H2C H 0.9709 1.1481 0.3622 0.047 Uiso 1 1 calc R U . . .
O3 O 0.6819(2) 1.07985(9) 0.29732(5) 0.0289(4) Uani 1 1 d . . . . .
N3 N 0.5608(3) 0.90266(11) 0.32974(6) 0.0230(4) Uani 1 1 d . . . . .
C3 C 0.2973(3) 1.07867(13) 0.42746(7) 0.0207(5) Uani 1 1 d . . . . .
O4 O 0.6173(2) 1.21108(9) 0.32159(5) 0.0275(4) Uani 1 1 d . . . . .
N4 N 0.2155(3) 0.95210(11) 0.29464(6) 0.0224(4) Uani 1 1 d . . . . .
C4 C 0.3999(3) 1.12949(13) 0.40010(7) 0.0209(5) Uani 1 1 d . . . . .
C5 C 0.4191(3) 1.20548(13) 0.41317(8) 0.0278(5) Uani 1 1 d . . . . .
H5 H 0.4872 1.2400 0.3948 0.033 Uiso 1 1 calc R U . . .
C6 C 0.3396(4) 1.23184(15) 0.45287(9) 0.0335(6) Uani 1 1 d . . . . .
H6 H 0.3556 1.2840 0.4618 0.040 Uiso 1 1 calc R U . . .
C7 C 0.2384(4) 1.18309(15) 0.47924(8) 0.0315(6) Uani 1 1 d . . . . .
H7 H 0.1830 1.2016 0.5062 0.038 Uiso 1 1 calc R U . . .
C8 C 0.2167(3) 1.10666(14) 0.46659(8) 0.0264(5) Uani 1 1 d . . . . .
H8 H 0.1459 1.0731 0.4849 0.032 Uiso 1 1 calc R U . . .
C9 C 0.4857(3) 0.86600(13) 0.29047(8) 0.0213(5) Uani 1 1 d . . . . .
C10 C 0.5750(3) 0.80211(13) 0.27405(8) 0.0246(5) Uani 1 1 d . . . . .
H10 H 0.5187 0.7773 0.2466 0.029 Uiso 1 1 calc R U . . .
C11 C 0.7491(3) 0.77343(13) 0.29773(8) 0.0258(5) Uani 1 1 d . . . . .
C12 C 0.8255(3) 0.81334(14) 0.33694(8) 0.0314(6) Uani 1 1 d . . . . .
H12 H 0.9455 0.7971 0.3535 0.038 Uiso 1 1 calc R U . . .
C13 C 0.7281(3) 0.87647(14) 0.35189(8) 0.0284(5) Uani 1 1 d . . . . .
H13 H 0.7823 0.9025 0.3791 0.034 Uiso 1 1 calc R U . . .
C14 C 0.8414(3) 0.69957(14) 0.28214(9) 0.0327(6) Uani 1 1 d . . . . .
C15 C 1.0429(4) 0.68429(16) 0.30897(11) 0.0494(8) Uani 1 1 d . . . . .
H15A H 1.1309 0.7277 0.3048 0.074 Uiso 1 1 calc R U . . .
H15B H 1.0999 0.6375 0.2970 0.074 Uiso 1 1 calc R U . . .
H15C H 1.0265 0.6779 0.3422 0.074 Uiso 1 1 calc R U . . .
C16 C 0.8718(4) 0.70391(15) 0.23005(9) 0.0370(6) Uani 1 1 d . . . . .
H16A H 0.7447 0.7129 0.2120 0.056 Uiso 1 1 calc R U . . .
H16B H 0.9278 0.6555 0.2202 0.056 Uiso 1 1 calc R U . . .
H16C H 0.9622 0.7460 0.2247 0.056 Uiso 1 1 calc R U . . .
C17 C 0.6989(4) 0.63410(15) 0.29056(10) 0.0417(7) Uani 1 1 d . . . . .
H17A H 0.6763 0.6326 0.3237 0.063 Uiso 1 1 calc R U . . .
H17B H 0.7560 0.5853 0.2816 0.063 Uiso 1 1 calc R U . . .
H17C H 0.5733 0.6425 0.2717 0.063 Uiso 1 1 calc R U . . .
C18 C 0.2991(3) 0.90022(13) 0.26817(8) 0.0221(5) Uani 1 1 d . . . . .
C19 C 0.2150(3) 0.88135(13) 0.22377(8) 0.0277(5) Uani 1 1 d . . . . .
H19 H 0.2775 0.8450 0.2055 0.033 Uiso 1 1 calc R U . . .
C20 C 0.0387(4) 0.91578(13) 0.20595(9) 0.0308(6) Uani 1 1 d . . . . .
C21 C -0.0505(3) 0.96468(14) 0.23549(9) 0.0316(6) Uani 1 1 d . . . . .
H21 H -0.1755 0.9864 0.2257 0.038 Uiso 1 1 calc R U . . .
C22 C 0.0406(3) 0.98205(14) 0.27876(9) 0.0285(5) Uani 1 1 d . . . . .
H22 H -0.0224 1.0165 0.2982 0.034 Uiso 1 1 calc R U . . .
C23 C -0.0496(4) 0.90516(15) 0.15565(9) 0.0438(7) Uani 1 1 d . . . . .
C24 C 0.0503(5) 0.84080(18) 0.13087(10) 0.0540(9) Uani 1 1 d . . . . .
H24A H 0.1910 0.8523 0.1306 0.081 Uiso 1 1 calc R U . . .
H24B H -0.0103 0.8363 0.0987 0.081 Uiso 1 1 calc R U . . .
H24C H 0.0344 0.7924 0.1474 0.081 Uiso 1 1 calc R U . . .
C25 C -0.0257(6) 0.98045(18) 0.13032(11) 0.0716(11) Uani 1 1 d . . . . .
H25A H -0.0897 1.0216 0.1465 0.107 Uiso 1 1 calc R U . . .
H25B H -0.0868 0.9763 0.0982 0.107 Uiso 1 1 calc R U . . .
H25C H 0.1149 0.9920 0.1299 0.107 Uiso 1 1 calc R U . . .
C26 C -0.2729(5) 0.8863(2) 0.15446(12) 0.0673(10) Uani 1 1 d . . . . .
H26A H -0.2903 0.8382 0.1712 0.101 Uiso 1 1 calc R U . . .
H26B H -0.3288 0.8811 0.1220 0.101 Uiso 1 1 calc R U . . .
H26C H -0.3405 0.9278 0.1695 0.101 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N1 1.9533(18) . ?
Zn1 N2 1.9736(18) . ?
Zn1 N3 2.0065(18) . ?
Zn1 N4 2.0409(18) . ?
S1 O1 1.4401(17) . ?
S1 O2 1.4449(16) . ?
S1 N1 1.5861(19) . ?
S1 C1 1.762(2) . ?
S2 O3 1.4412(16) . ?
S2 O4 1.4438(16) . ?
S2 N2 1.5890(18) . ?
S2 C2 1.768(2) . ?
N1 C3 1.411(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
N2 C4 1.425(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
N3 C13 1.334(3) . ?
N3 C9 1.357(3) . ?
C3 C8 1.387(3) . ?
C3 C4 1.414(3) . ?
N4 C18 1.344(3) . ?
N4 C22 1.341(3) . ?
C4 C5 1.382(3) . ?
C5 C6 1.388(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.369(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.387(3) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.375(3) . ?
C9 C18 1.494(3) . ?
C10 C11 1.403(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.386(3) . ?
C11 C14 1.521(3) . ?
C12 C13 1.376(3) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.534(3) . ?
C14 C17 1.533(4) . ?
C14 C16 1.534(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.390(3) . ?
C19 C20 1.397(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.384(3) . ?
C20 C23 1.526(3) . ?
C21 C22 1.372(3) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.525(4) . ?
C23 C25 1.519(4) . ?
C23 C26 1.553(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 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
N1 Zn1 N2 83.50(7) . . ?
N1 Zn1 N3 129.61(8) . . ?
N2 Zn1 N3 126.50(7) . . ?
N1 Zn1 N4 120.98(7) . . ?
N2 Zn1 N4 121.06(7) . . ?
N3 Zn1 N4 80.59(7) . . ?
O1 S1 O2 116.33(10) . . ?
O1 S1 N1 105.42(10) . . ?
O2 S1 N1 112.17(10) . . ?
O1 S1 C1 107.41(11) . . ?
O2 S1 C1 107.11(11) . . ?
N1 S1 C1 108.07(11) . . ?
O3 S2 O4 116.00(10) . . ?
O3 S2 N2 105.98(10) . . ?
O4 S2 N2 113.37(10) . . ?
O3 S2 C2 108.32(11) . . ?
O4 S2 C2 106.61(11) . . ?
N2 S2 C2 106.06(11) . . ?
C3 N1 S1 124.23(15) . . ?
C3 N1 Zn1 113.38(14) . . ?
S1 N1 Zn1 120.99(10) . . ?
S1 C1 H1A 109.5 . . ?
S1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
S1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C4 N2 S2 122.53(15) . . ?
C4 N2 Zn1 112.50(14) . . ?
S2 N2 Zn1 121.74(10) . . ?
S2 C2 H2A 109.5 . . ?
S2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
S2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C13 N3 C9 118.39(19) . . ?
C13 N3 Zn1 126.07(15) . . ?
C9 N3 Zn1 115.36(14) . . ?
C8 C3 N1 125.8(2) . . ?
C8 C3 C4 119.0(2) . . ?
N1 C3 C4 115.18(19) . . ?
C18 N4 C22 118.65(19) . . ?
C18 N4 Zn1 114.10(14) . . ?
C22 N4 Zn1 126.65(16) . . ?
C5 C4 C3 119.4(2) . . ?
C5 C4 N2 125.7(2) . . ?
C3 C4 N2 114.89(19) . . ?
C4 C5 C6 120.5(2) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C7 C6 C5 120.4(2) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C6 C7 C8 119.9(2) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C3 C8 C7 120.8(2) . . ?
C3 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
N3 C9 C10 121.6(2) . . ?
N3 C9 C18 114.12(19) . . ?
C10 C9 C18 124.2(2) . . ?
C9 C10 C11 120.2(2) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C12 C11 C10 116.9(2) . . ?
C12 C11 C14 122.2(2) . . ?
C10 C11 C14 120.9(2) . . ?
C13 C12 C11 120.1(2) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
N3 C13 C12 122.7(2) . . ?
N3 C13 H13 118.6 . . ?
C12 C13 H13 118.6 . . ?
C11 C14 C15 112.0(2) . . ?
C11 C14 C17 107.5(2) . . ?
C15 C14 C17 109.9(2) . . ?
C11 C14 C16 110.1(2) . . ?
C15 C14 C16 107.7(2) . . ?
C17 C14 C16 109.7(2) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N4 C18 C19 121.4(2) . . ?
N4 C18 C9 114.49(18) . . ?
C19 C18 C9 124.1(2) . . ?
C18 C19 C20 120.1(2) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C21 C20 C19 116.8(2) . . ?
C21 C20 C23 120.0(2) . . ?
C19 C20 C23 123.0(2) . . ?
C22 C21 C20 120.4(2) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
N4 C22 C21 122.3(2) . . ?
N4 C22 H22 118.8 . . ?
C21 C22 H22 118.8 . . ?
C24 C23 C25 109.9(3) . . ?
C24 C23 C20 112.3(2) . . ?
C25 C23 C20 107.4(2) . . ?
C24 C23 C26 108.2(2) . . ?
C25 C23 C26 108.7(3) . . ?
C20 C23 C26 110.2(3) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 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
O1 S1 N1 C3 174.14(17) . . . . ?
O2 S1 N1 C3 46.6(2) . . . . ?
C1 S1 N1 C3 -71.2(2) . . . . ?
O1 S1 N1 Zn1 8.53(15) . . . . ?
O2 S1 N1 Zn1 -119.00(12) . . . . ?
C1 S1 N1 Zn1 123.15(13) . . . . ?
O3 S2 N2 C4 176.46(16) . . . . ?
O4 S2 N2 C4 -55.2(2) . . . . ?
C2 S2 N2 C4 61.5(2) . . . . ?
O3 S2 N2 Zn1 18.32(14) . . . . ?
O4 S2 N2 Zn1 146.68(11) . . . . ?
C2 S2 N2 Zn1 -96.68(14) . . . . ?
S1 N1 C3 C8 6.8(3) . . . . ?
Zn1 N1 C3 C8 173.37(17) . . . . ?
S1 N1 C3 C4 -174.01(15) . . . . ?
Zn1 N1 C3 C4 -7.4(2) . . . . ?
C8 C3 C4 C5 0.6(3) . . . . ?
N1 C3 C4 C5 -178.66(19) . . . . ?
C8 C3 C4 N2 -177.43(18) . . . . ?
N1 C3 C4 N2 3.3(3) . . . . ?
S2 N2 C4 C5 24.5(3) . . . . ?
Zn1 N2 C4 C5 -175.56(18) . . . . ?
S2 N2 C4 C3 -157.64(16) . . . . ?
Zn1 N2 C4 C3 2.3(2) . . . . ?
C3 C4 C5 C6 0.4(3) . . . . ?
N2 C4 C5 C6 178.1(2) . . . . ?
C4 C5 C6 C7 -1.0(4) . . . . ?
C5 C6 C7 C8 0.7(4) . . . . ?
N1 C3 C8 C7 178.3(2) . . . . ?
C4 C3 C8 C7 -0.9(3) . . . . ?
C6 C7 C8 C3 0.2(3) . . . . ?
C13 N3 C9 C10 1.7(3) . . . . ?
Zn1 N3 C9 C10 -173.72(17) . . . . ?
C13 N3 C9 C18 -179.5(2) . . . . ?
Zn1 N3 C9 C18 5.1(2) . . . . ?
N3 C9 C10 C11 -0.5(3) . . . . ?
C18 C9 C10 C11 -179.1(2) . . . . ?
C9 C10 C11 C12 -1.4(3) . . . . ?
C9 C10 C11 C14 175.4(2) . . . . ?
C10 C11 C12 C13 2.1(4) . . . . ?
C14 C11 C12 C13 -174.7(2) . . . . ?
C9 N3 C13 C12 -1.0(4) . . . . ?
Zn1 N3 C13 C12 173.87(18) . . . . ?
C11 C12 C13 N3 -0.9(4) . . . . ?
C12 C11 C14 C15 -10.4(3) . . . . ?
C10 C11 C14 C15 173.0(2) . . . . ?
C12 C11 C14 C17 110.4(3) . . . . ?
C10 C11 C14 C17 -66.2(3) . . . . ?
C12 C11 C14 C16 -130.2(2) . . . . ?
C10 C11 C14 C16 53.1(3) . . . . ?
C22 N4 C18 C19 4.5(3) . . . . ?
Zn1 N4 C18 C19 -167.16(18) . . . . ?
C22 N4 C18 C9 -175.6(2) . . . . ?
Zn1 N4 C18 C9 12.7(2) . . . . ?
N3 C9 C18 N4 -11.9(3) . . . . ?
C10 C9 C18 N4 166.9(2) . . . . ?
N3 C9 C18 C19 168.0(2) . . . . ?
C10 C9 C18 C19 -13.2(4) . . . . ?
N4 C18 C19 C20 -0.8(4) . . . . ?
C9 C18 C19 C20 179.3(2) . . . . ?
C18 C19 C20 C21 -3.8(4) . . . . ?
C18 C19 C20 C23 172.6(2) . . . . ?
C19 C20 C21 C22 4.8(4) . . . . ?
C23 C20 C21 C22 -171.8(2) . . . . ?
C18 N4 C22 C21 -3.6(3) . . . . ?
Zn1 N4 C22 C21 166.95(18) . . . . ?
C20 C21 C22 N4 -1.2(4) . . . . ?
C21 C20 C23 C24 -171.5(3) . . . . ?
C19 C20 C23 C24 12.1(4) . . . . ?
C21 C20 C23 C25 67.5(3) . . . . ?
C19 C20 C23 C25 -108.8(3) . . . . ?
C21 C20 C23 C26 -50.8(3) . . . . ?
C19 C20 C23 C26 132.9(3) . . . . ?

_refine_diff_density_max         0.296
_refine_diff_density_min         -0.309
_refine_diff_density_rms         0.057



_exptl_crystal_recrystallization_method 'Evaporation of Solvent'
