# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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. 
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data_3DZnTTFNDIMOF
_database_code_depnum_ccdc_archive 'CCDC 2377634'
loop_
_audit_author_name
_audit_author_address
'Qin-Yu Zhu'
;Soochow University
China
;
_audit_update_record             
;
2024-12-16 deposited with the CCDC.	2025-01-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H26 N4 O8 S2 Zn'
_chemical_formula_weight         688.03

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      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'

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

_cell_length_a                   32.9631(15)
_cell_length_b                   13.3189(6)
_cell_length_c                   15.4095(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6765.3(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9793
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      27.42

_exptl_crystal_description       block
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_F_000             2832
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.900
_shelx_estimated_absorpt_T_min   0.827
_shelx_estimated_absorpt_T_max   0.965
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5092
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            157739
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_av_R_equivalents  0.1309
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.113
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             5911
_reflns_number_gt                5330
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_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)+(0.0010P)²+170.0000P] 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     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.00017(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5911
_refine_ls_number_parameters     406
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1358
_refine_ls_R_factor_gt           0.1277
_refine_ls_wR_factor_ref         0.2704
_refine_ls_wR_factor_gt          0.2662
_refine_ls_goodness_of_fit_ref   1.176
_refine_ls_restrained_S_all      1.180
_refine_ls_shift/su_max          0.009
_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 0.03014(3) 0.65013(8) 0.22894(9) 0.0305(4) Uani 1 1 d . . . . .
S1 S -0.18865(7) 0.6858(2) 0.19669(18) 0.0316(6) Uani 1 1 d . . . . .
S2 S -0.21860(8) 0.8957(2) 0.1983(2) 0.0360(7) Uani 1 1 d . . . . .
O1 O 0.1257(2) 1.1851(6) 0.0577(7) 0.052(2) Uani 1 1 d . . . . .
O2 O 0.2224(2) 0.9425(6) 0.0614(7) 0.056(3) Uani 1 1 d . . . . .
O3 O 0.0797(3) 0.8325(8) 0.2422(6) 0.068(3) Uani 1 1 d . U . . .
O4 O 0.0554(2) 0.7300(5) 0.1405(5) 0.0362(18) Uani 1 1 d . . . . .
O5 O 0.0500(2) 0.6457(6) 0.3455(5) 0.0346(17) Uani 1 1 d . . . . .
O6 O 0.1031(2) 0.5647(5) 0.2892(4) 0.0306(16) Uani 1 1 d . . . . .
O7 O 0.01790(19) 0.5219(5) 0.1672(4) 0.0277(15) Uani 1 1 d . . . . .
O8 O -0.1327(4) 0.4393(11) 0.1586(10) 0.112(5) Uiso 1 1 d . . . . .
N1 N -0.0290(2) 0.6929(6) 0.2388(6) 0.0321(19) Uani 1 1 d . . . . .
N2 N 0.1743(2) 1.0638(6) 0.0602(6) 0.031(2) Uani 1 1 d . . . . .
N3 N 0.0264(3) 0.4064(6) 0.0620(6) 0.038(2) Uani 1 1 d . . . . .
C1 C -0.1531(3) 0.7825(7) 0.2165(7) 0.029(2) Uani 1 1 d . . . . .
C2 C -0.1675(3) 0.8759(8) 0.2179(6) 0.029(2) Uani 1 1 d . . . . .
H2 H -0.149977 0.930898 0.229597 0.035 Uiso 1 1 calc R U . . .
C3 C -0.2309(3) 0.7662(7) 0.1997(6) 0.027(2) Uani 1 1 d . . . . .
C4 C -0.0400(3) 0.7904(8) 0.2349(8) 0.040(3) Uani 1 1 d . . . . .
H4 H -0.019231 0.839842 0.236135 0.048 Uiso 1 1 calc R U . . .
C5 C -0.0796(3) 0.8221(8) 0.2293(9) 0.045(3) Uani 1 1 d . . . . .
H5 H -0.085624 0.891762 0.226742 0.054 Uiso 1 1 calc R U . . .
C6 C -0.1105(3) 0.7522(8) 0.2274(7) 0.028(2) Uani 1 1 d . . . . .
C7 C -0.1001(3) 0.6521(8) 0.2312(8) 0.037(3) Uani 1 1 d . . . . .
H7 H -0.120464 0.601759 0.229068 0.045 Uiso 1 1 calc R U . . .
C8 C -0.0590(3) 0.6251(8) 0.2382(6) 0.028(2) Uani 1 1 d . . . . .
H8 H -0.052278 0.555952 0.242808 0.033 Uiso 1 1 calc R U . . .
C9 C 0.1613(3) 1.1648(8) 0.0593(8) 0.040(3) Uani 1 1 d . . . . .
C10 C 0.1935(3) 1.2426(7) 0.0633(7) 0.029(2) Uani 1 1 d . . . . .
C11 C 0.2348(3) 1.2127(7) 0.0647(6) 0.0211(19) Uani 1 1 d . . . . .
C12 C 0.2461(3) 1.1105(8) 0.0643(6) 0.028(2) Uani 1 1 d . . . . .
C13 C 0.2147(3) 1.0321(8) 0.0616(7) 0.033(2) Uani 1 1 d . . . . .
C14 C 0.1833(3) 1.3420(9) 0.0625(9) 0.045(3) Uani 1 1 d . . . . .
H14 H 0.155538 1.361372 0.062438 0.055 Uiso 1 1 calc R U . . .
C15 C 0.2863(3) 1.0846(8) 0.0617(10) 0.049(4) Uani 1 1 d . . . . .
H15 H 0.293654 1.015687 0.059392 0.059 Uiso 1 1 calc R U . . .
C16 C 0.0968(3) 0.8636(7) 0.0931(7) 0.032(2) Uani 1 1 d . . . . .
C17 C 0.0847(3) 0.8491(7) 0.0082(6) 0.025(2) Uani 1 1 d . . . . .
H17 H 0.064791 0.799692 -0.004612 0.030 Uiso 1 1 calc R U . . .
C18 C 0.1009(3) 0.9049(7) -0.0576(6) 0.026(2) Uani 1 1 d . . . . .
C19 C 0.1312(3) 0.9742(8) -0.0399(7) 0.031(2) Uani 1 1 d . . . . .
H19 H 0.143154 1.011674 -0.085693 0.037 Uiso 1 1 calc R U . . .
C20 C 0.1439(3) 0.9885(8) 0.0455(7) 0.032(2) Uani 1 1 d . . . . .
C21 C 0.1269(3) 0.9361(7) 0.1128(7) 0.028(2) Uani 1 1 d . . . . .
H21 H 0.135104 0.947983 0.171031 0.033 Uiso 1 1 calc R U . . .
C22 C 0.0767(3) 0.8054(7) 0.1648(7) 0.033(2) Uani 1 1 d . . . . .
C23 C 0.0846(3) 0.6007(7) 0.3510(7) 0.033(3) Uani 1 1 d . . . . .
C24 C 0.0392(3) 0.4827(8) 0.1082(7) 0.033(2) Uani 1 1 d . . . . .
H24 H 0.065452 0.509300 0.096943 0.040 Uiso 1 1 calc R U . . .
C25 C -0.0124(4) 0.3608(9) 0.0743(9) 0.050(3) Uani 1 1 d . . . . .
H25A H -0.008825 0.293708 0.099192 0.074 Uiso 1 1 calc R U . . .
H25B H -0.026262 0.355402 0.018255 0.074 Uiso 1 1 calc R U . . .
H25C H -0.028618 0.402113 0.113807 0.074 Uiso 1 1 calc R U . . .
C26 C 0.0544(4) 0.3623(12) -0.0003(9) 0.063(4) Uani 1 1 d . . . . .
H26A H 0.080223 0.398644 0.001481 0.095 Uiso 1 1 calc R U . . .
H26B H 0.042793 0.366979 -0.058734 0.095 Uiso 1 1 calc R U . . .
H26C H 0.058987 0.291627 0.014368 0.095 Uiso 1 1 calc R U . . .
O9 O 0.1247(3) 0.5634(9) 0.0236(7) 0.072(3) Uani 1 1 d . . . . .
N4 N 0.1706(4) 0.6722(10) 0.0872(10) 0.074(4) Uani 1 1 d . . . . .
C27 C 0.1401(4) 0.6085(11) 0.0907(11) 0.062(4) Uani 1 1 d . . . . .
H27 H 0.128578 0.594584 0.145893 0.074 Uiso 1 1 calc R U . . .
C28 C 0.1891(5) 0.7049(13) 0.0013(12) 0.080(5) Uani 1 1 d . . . . .
H28A H 0.172601 0.679066 -0.046709 0.119 Uiso 1 1 calc R U . . .
H28B H 0.216724 0.678279 -0.003390 0.119 Uiso 1 1 calc R U . . .
H28C H 0.189890 0.778386 -0.001449 0.119 Uiso 1 1 calc R U . . .
C29 C 0.1879(6) 0.7132(14) 0.1672(15) 0.110(8) Uani 1 1 d . . . . .
H29A H 0.173966 0.775794 0.182311 0.165 Uiso 1 1 calc R U . . .
H29B H 0.216860 0.726712 0.158513 0.165 Uiso 1 1 calc R U . . .
H29C H 0.184543 0.664543 0.214362 0.165 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 O5 1.912(7) . ?
Zn1 O4 1.919(7) . ?
Zn1 O7 1.996(7) . ?
Zn1 N1 2.037(8) . ?
S1 C3 1.758(10) . ?
S1 C1 1.768(10) . ?
S2 C2 1.732(10) . ?
S2 C3 1.772(10) . ?
O1 C9 1.202(13) . ?
O2 C13 1.221(13) . ?
O3 C22 1.250(14) . ?
O4 C22 1.282(12) . ?
O5 C23 1.293(12) . ?
O6 C23 1.227(12) . ?
O7 C24 1.263(12) . ?
N1 C8 1.340(12) . ?
N1 C4 1.349(13) . ?
N2 C13 1.398(13) . ?
N2 C9 1.412(14) . ?
N2 C20 1.435(12) . ?
N3 C24 1.311(14) . ?
N3 C25 1.427(14) . ?
N3 C26 1.456(15) . ?
C1 C2 1.332(14) . ?
C1 C6 1.469(13) . ?
C2 H2 0.9500 . ?
C3 C3 1.331(19) 2_465 ?
C4 C5 1.373(14) . ?
C4 H4 0.9500 . ?
C5 C6 1.382(14) . ?
C5 H5 0.9500 . ?
C6 C7 1.378(15) . ?
C7 C8 1.404(13) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.485(13) . ?
C10 C14 1.367(16) . ?
C10 C11 1.419(14) . ?
C11 C12 1.411(14) . ?
C11 C11 1.409(17) 2_575 ?
C12 C15 1.370(15) . ?
C12 C13 1.470(13) . ?
C14 C15 1.400(14) 2_575 ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.382(15) . ?
C16 C21 1.418(13) . ?
C16 C22 1.504(14) . ?
C17 C18 1.366(14) . ?
C17 H17 0.9500 . ?
C18 C19 1.387(13) . ?
C18 C23 1.509(15) 8_575 ?
C19 C20 1.394(15) . ?
C19 H19 0.9500 . ?
C20 C21 1.370(14) . ?
C21 H21 0.9500 . ?
C24 H24 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
O9 C27 1.299(18) . ?
N4 C27 1.317(18) . ?
N4 C29 1.46(2) . ?
N4 C28 1.52(2) . ?
C27 H27 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 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
O5 Zn1 O4 122.4(3) . . ?
O5 Zn1 O7 119.3(3) . . ?
O4 Zn1 O7 102.9(3) . . ?
O5 Zn1 N1 105.4(3) . . ?
O4 Zn1 N1 108.3(3) . . ?
O7 Zn1 N1 94.7(3) . . ?
C3 S1 C1 94.4(5) . . ?
C2 S2 C3 94.1(5) . . ?
C22 O4 Zn1 117.6(7) . . ?
C23 O5 Zn1 112.2(7) . . ?
C24 O7 Zn1 125.8(6) . . ?
C8 N1 C4 116.8(9) . . ?
C8 N1 Zn1 121.2(7) . . ?
C4 N1 Zn1 121.5(7) . . ?
C13 N2 C9 125.2(8) . . ?
C13 N2 C20 117.2(8) . . ?
C9 N2 C20 116.9(8) . . ?
C24 N3 C25 123.2(10) . . ?
C24 N3 C26 117.8(10) . . ?
C25 N3 C26 118.9(10) . . ?
C2 C1 C6 126.5(9) . . ?
C2 C1 S1 116.5(8) . . ?
C6 C1 S1 116.9(7) . . ?
C1 C2 S2 119.1(8) . . ?
C1 C2 H2 120.4 . . ?
S2 C2 H2 120.4 . . ?
C3 C3 S1 123.5(10) 2_465 . ?
C3 C3 S2 122.2(11) 2_465 . ?
S1 C3 S2 114.3(5) . . ?
N1 C4 C5 123.6(9) . . ?
N1 C4 H4 118.2 . . ?
C5 C4 H4 118.2 . . ?
C4 C5 C6 119.7(10) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C7 C6 C5 117.8(9) . . ?
C7 C6 C1 120.6(9) . . ?
C5 C6 C1 121.5(9) . . ?
C6 C7 C8 119.5(9) . . ?
C6 C7 H7 120.3 . . ?
C8 C7 H7 120.3 . . ?
N1 C8 C7 122.6(10) . . ?
N1 C8 H8 118.7 . . ?
C7 C8 H8 118.7 . . ?
O1 C9 N2 120.6(9) . . ?
O1 C9 C10 122.8(10) . . ?
N2 C9 C10 116.5(9) . . ?
C14 C10 C11 120.6(9) . . ?
C14 C10 C9 119.9(10) . . ?
C11 C10 C9 119.5(9) . . ?
C12 C11 C11 119.6(11) . 2_575 ?
C12 C11 C10 121.5(8) . . ?
C11 C11 C10 118.9(11) 2_575 . ?
C15 C12 C11 119.8(9) . . ?
C15 C12 C13 120.1(10) . . ?
C11 C12 C13 120.0(9) . . ?
O2 C13 N2 119.6(9) . . ?
O2 C13 C12 123.2(10) . . ?
N2 C13 C12 117.2(9) . . ?
C10 C14 C15 120.0(10) . 2_575 ?
C10 C14 H14 120.0 . . ?
C15 C14 H14 120.0 2_575 . ?
C12 C15 C14 121.1(11) . 2_575 ?
C12 C15 H15 119.4 . . ?
C14 C15 H15 119.4 2_575 . ?
C17 C16 C21 120.0(9) . . ?
C17 C16 C22 119.8(9) . . ?
C21 C16 C22 120.1(10) . . ?
C18 C17 C16 121.0(9) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C17 C18 C19 119.8(9) . . ?
C17 C18 C23 121.9(8) . 8_575 ?
C19 C18 C23 118.2(9) . 8_575 ?
C20 C19 C18 119.6(9) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C21 C20 C19 121.5(9) . . ?
C21 C20 N2 121.4(10) . . ?
C19 C20 N2 117.0(9) . . ?
C20 C21 C16 118.1(10) . . ?
C20 C21 H21 121.0 . . ?
C16 C21 H21 121.0 . . ?
O3 C22 O4 123.3(10) . . ?
O3 C22 C16 121.2(9) . . ?
O4 C22 C16 115.5(9) . . ?
O6 C23 O5 124.6(10) . . ?
O6 C23 C18 122.0(9) . 8_576 ?
O5 C23 C18 113.4(9) . 8_576 ?
O7 C24 N3 122.1(10) . . ?
O7 C24 H24 118.9 . . ?
N3 C24 H24 118.9 . . ?
N3 C25 H25A 109.5 . . ?
N3 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N3 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N3 C26 H26A 109.5 . . ?
N3 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N3 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C27 N4 C29 120.3(16) . . ?
C27 N4 C28 121.7(14) . . ?
C29 N4 C28 118.0(13) . . ?
O9 C27 N4 124.4(15) . . ?
O9 C27 H27 117.8 . . ?
N4 C27 H27 117.8 . . ?
N4 C28 H28A 109.5 . . ?
N4 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N4 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N4 C29 H29A 109.5 . . ?
N4 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N4 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 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
C3 S1 C1 C2 -6.2(9) . . . . ?
C3 S1 C1 C6 175.3(8) . . . . ?
C6 C1 C2 S2 176.8(8) . . . . ?
S1 C1 C2 S2 -1.4(12) . . . . ?
C3 S2 C2 C1 8.2(9) . . . . ?
C1 S1 C3 C3 -170.9(4) . . . 2_465 ?
C1 S1 C3 S2 11.5(6) . . . . ?
C2 S2 C3 C3 170.3(4) . . . 2_465 ?
C2 S2 C3 S1 -12.1(6) . . . . ?
C8 N1 C4 C5 -1.0(19) . . . . ?
Zn1 N1 C4 C5 170.8(11) . . . . ?
N1 C4 C5 C6 0(2) . . . . ?
C4 C5 C6 C7 -0.1(19) . . . . ?
C4 C5 C6 C1 -176.5(12) . . . . ?
C2 C1 C6 C7 175.0(11) . . . . ?
S1 C1 C6 C7 -6.8(15) . . . . ?
C2 C1 C6 C5 -8.7(18) . . . . ?
S1 C1 C6 C5 169.6(10) . . . . ?
C5 C6 C7 C8 1.1(18) . . . . ?
C1 C6 C7 C8 177.5(10) . . . . ?
C4 N1 C8 C7 2.0(16) . . . . ?
Zn1 N1 C8 C7 -169.7(9) . . . . ?
C6 C7 C8 N1 -2.1(18) . . . . ?
C13 N2 C9 O1 179.7(12) . . . . ?
C20 N2 C9 O1 9.5(18) . . . . ?
C13 N2 C9 C10 -2.3(17) . . . . ?
C20 N2 C9 C10 -172.5(10) . . . . ?
O1 C9 C10 C14 -2.2(19) . . . . ?
N2 C9 C10 C14 179.8(11) . . . . ?
O1 C9 C10 C11 -179.8(12) . . . . ?
N2 C9 C10 C11 2.2(16) . . . . ?
C14 C10 C11 C12 -179.1(11) . . . . ?
C9 C10 C11 C12 -1.5(15) . . . . ?
C14 C10 C11 C11 -0.3(13) . . . 2_575 ?
C9 C10 C11 C11 177.2(7) . . . 2_575 ?
C11 C11 C12 C15 -1.6(13) 2_575 . . . ?
C10 C11 C12 C15 177.1(11) . . . . ?
C11 C11 C12 C13 -178.1(7) 2_575 . . . ?
C10 C11 C12 C13 0.6(15) . . . . ?
C9 N2 C13 O2 -179.3(12) . . . . ?
C20 N2 C13 O2 -9.1(16) . . . . ?
C9 N2 C13 C12 1.5(16) . . . . ?
C20 N2 C13 C12 171.7(9) . . . . ?
C15 C12 C13 O2 3.8(18) . . . . ?
C11 C12 C13 O2 -179.8(11) . . . . ?
C15 C12 C13 N2 -177.0(11) . . . . ?
C11 C12 C13 N2 -0.5(15) . . . . ?
C11 C10 C14 C15 0.9(19) . . . 2_575 ?
C9 C10 C14 C15 -176.7(12) . . . 2_575 ?
C11 C12 C15 C14 2.2(19) . . . 2_575 ?
C13 C12 C15 C14 178.7(12) . . . 2_575 ?
C21 C16 C17 C18 -1.0(15) . . . . ?
C22 C16 C17 C18 176.5(9) . . . . ?
C16 C17 C18 C19 2.7(15) . . . . ?
C16 C17 C18 C23 -172.5(9) . . . 8_575 ?
C17 C18 C19 C20 -2.0(16) . . . . ?
C23 C18 C19 C20 173.4(9) 8_575 . . . ?
C18 C19 C20 C21 -0.5(17) . . . . ?
C18 C19 C20 N2 -177.8(9) . . . . ?
C13 N2 C20 C21 88.9(13) . . . . ?
C9 N2 C20 C21 -100.0(13) . . . . ?
C13 N2 C20 C19 -93.8(13) . . . . ?
C9 N2 C20 C19 77.2(13) . . . . ?
C19 C20 C21 C16 2.2(16) . . . . ?
N2 C20 C21 C16 179.3(9) . . . . ?
C17 C16 C21 C20 -1.5(15) . . . . ?
C22 C16 C21 C20 -178.9(10) . . . . ?
Zn1 O4 C22 O3 -4.4(15) . . . . ?
Zn1 O4 C22 C16 178.3(7) . . . . ?
C17 C16 C22 O3 -162.8(11) . . . . ?
C21 C16 C22 O3 14.6(16) . . . . ?
C17 C16 C22 O4 14.5(14) . . . . ?
C21 C16 C22 O4 -168.1(9) . . . . ?
Zn1 O5 C23 O6 0.0(12) . . . . ?
Zn1 O5 C23 C18 -179.4(6) . . . 8_576 ?
Zn1 O7 C24 N3 -169.8(7) . . . . ?
C25 N3 C24 O7 -0.3(17) . . . . ?
C26 N3 C24 O7 -175.8(11) . . . . ?
C29 N4 C27 O9 -175.1(15) . . . . ?
C28 N4 C27 O9 4(2) . . . . ?

_refine_diff_density_max         2.054
_refine_diff_density_min         -0.728
_refine_diff_density_rms         0.160




