# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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. 
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data_mo231102a
_database_code_depnum_ccdc_archive 'CCDC 2321469'
loop_
_audit_author_name
_audit_author_address
'XINXIN SHAO'
;Hangzhou normal university
China
;
_audit_update_record             
;
2023-12-23 deposited with the CCDC.	2024-02-19 downloaded from the CCDC.
;
_audit_creation_date             2023-11-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6427)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C18 H26 N2 S2 Zn), 0.5(C18 H24 N2 S2 Zn)'
_chemical_formula_sum            'C18 H25 N2 S2 Zn'
_chemical_formula_weight         398.89
_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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   21.00(2)
_cell_length_b                   12.476(13)
_cell_length_c                   15.346(16)
_cell_angle_alpha                90
_cell_angle_beta                 90.41(2)
_cell_angle_gamma                90
_cell_volume                     4020(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    8644
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      24.35
_cell_measurement_theta_min      2.312
_shelx_estimated_absorpt_T_max   0.847
_shelx_estimated_absorpt_T_min   0.814
_exptl_absorpt_coefficient_mu    1.430
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8757
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0887 before and 0.0577 after correction.
The Ratio of minimum to maximum transmission is 0.8757.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1672
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0579
_diffrn_reflns_av_unetI/netI     0.0453
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.931
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            64914
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.931
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.606
_diffrn_reflns_theta_min         0.970
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.35
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6832
_reflns_number_total             11523
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.500
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     411
_refine_ls_number_reflns         11523
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0895
_refine_ls_R_factor_gt           0.0419
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0472P)²+1.3324P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0989
_refine_ls_wR_factor_ref         0.1179
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C14(H14), C15(H15), C16(H16),
 C17(H17), C18(H18), C21(H21), C22(H22), C26(H26), C27(H27), C28(H28), C29(H29),
  C30(H30), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36)
2.c Fitted hexagon refined as free rotating group:
 C7(C8,C9,C10,C11,C12)
2.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C19(H19A,
 H19B,H19C), C20(H20A,H20B,H20C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C)
;
_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 0.83845(2) 0.71193(2) 0.53243(2) 0.04478(9) Uani 1 1 d . . . . .
S1 S 0.89700(4) 0.85642(6) 0.49211(6) 0.0726(2) Uani 1 1 d . . . . .
S2 S 0.77387(4) 0.60377(6) 0.45086(5) 0.06165(19) Uani 1 1 d . . . . .
N1 N 0.89419(10) 0.60193(17) 0.60767(14) 0.0520(5) Uani 1 1 d . . . . .
N2 N 0.79580(10) 0.75626(18) 0.65147(14) 0.0542(5) Uani 1 1 d . . . . .
C1 C 0.96327(14) 0.6141(3) 0.5928(2) 0.0898(11) Uani 1 1 d . . . . .
H1A H 0.973020 0.593401 0.534134 0.135 Uiso 1 1 calc R U . . .
H1B H 0.986376 0.569307 0.632844 0.135 Uiso 1 1 calc R U . . .
H1C H 0.975282 0.687569 0.601723 0.135 Uiso 1 1 calc R U . . .
C2 C 0.8751(2) 0.4910(2) 0.5923(3) 0.1062(14) Uani 1 1 d . . . . .
H2A H 0.829968 0.484246 0.599785 0.159 Uiso 1 1 calc R U . . .
H2B H 0.896751 0.445034 0.633130 0.159 Uiso 1 1 calc R U . . .
H2C H 0.886194 0.470585 0.534055 0.159 Uiso 1 1 calc R U . . .
C3 C 0.88165(17) 0.6337(3) 0.69721(19) 0.0806(10) Uani 1 1 d . . . . .
H3A H 0.890112 0.573028 0.735052 0.097 Uiso 1 1 calc R U . . .
H3B H 0.911168 0.690291 0.713291 0.097 Uiso 1 1 calc R U . . .
C4 C 0.81794(19) 0.6707(3) 0.7127(2) 0.0927(11) Uani 1 1 d . . . . .
H4A H 0.815602 0.697907 0.771786 0.111 Uiso 1 1 calc R U . . .
H4B H 0.789092 0.610192 0.708223 0.111 Uiso 1 1 calc R U . . .
C5 C 0.72567(15) 0.7531(4) 0.6473(2) 0.0906(11) Uani 1 1 d . . . . .
H5A H 0.710411 0.811592 0.612270 0.136 Uiso 1 1 calc R U . . .
H5B H 0.708787 0.759183 0.705073 0.136 Uiso 1 1 calc R U . . .
H5C H 0.712139 0.686525 0.621887 0.136 Uiso 1 1 calc R U . . .
C6 C 0.8165(2) 0.8622(3) 0.6819(3) 0.1027(13) Uani 1 1 d . . . . .
H6A H 0.862071 0.863102 0.687624 0.154 Uiso 1 1 calc R U . . .
H6B H 0.797668 0.877036 0.737404 0.154 Uiso 1 1 calc R U . . .
H6C H 0.803388 0.915698 0.640577 0.154 Uiso 1 1 calc R U . . .
C7 C 0.95231(8) 0.81339(18) 0.41436(12) 0.0647(8) Uani 1 1 d G . . . .
C8 C 0.94816(9) 0.71451(16) 0.37297(14) 0.0728(9) Uani 1 1 d G . . . .
H8 H 0.914742 0.668274 0.385635 0.087 Uiso 1 1 calc R U . . .
C9 C 0.99395(13) 0.68474(19) 0.31265(14) 0.0968(13) Uani 1 1 d G . . . .
H9 H 0.991165 0.618585 0.284955 0.116 Uiso 1 1 calc R U . . .
C10 C 1.04389(10) 0.7539(3) 0.29372(13) 0.1071(16) Uani 1 1 d G . . . .
H10 H 1.074526 0.733933 0.253359 0.128 Uiso 1 1 calc R U . . .
C11 C 1.04805(8) 0.8527(2) 0.33511(16) 0.1126(16) Uani 1 1 d G . . . .
H11 H 1.081465 0.898970 0.322443 0.135 Uiso 1 1 calc R U . . .
C12 C 1.00226(10) 0.88250(17) 0.39543(14) 0.0846(11) Uani 1 1 d G . . . .
H12 H 1.005043 0.948661 0.423124 0.101 Uiso 1 1 calc R U . . .
C13 C 0.71134(12) 0.6819(2) 0.40596(16) 0.0507(6) Uani 1 1 d . . . . .
C14 C 0.70908(14) 0.7924(2) 0.40952(18) 0.0603(7) Uani 1 1 d . . . . .
H14 H 0.741975 0.830127 0.436421 0.072 Uiso 1 1 calc R U . . .
C15 C 0.65777(16) 0.8478(3) 0.3730(2) 0.0787(10) Uani 1 1 d . . . . .
H15 H 0.656379 0.922139 0.376644 0.094 Uiso 1 1 calc R U . . .
C16 C 0.60932(17) 0.7937(4) 0.3319(2) 0.0868(12) Uani 1 1 d . . . . .
H16 H 0.575027 0.831149 0.308195 0.104 Uiso 1 1 calc R U . . .
C17 C 0.61171(14) 0.6848(4) 0.3258(2) 0.0811(11) Uani 1 1 d . . . . .
H17 H 0.579473 0.647984 0.296641 0.097 Uiso 1 1 calc R U . . .
C18 C 0.66165(13) 0.6289(3) 0.36274(17) 0.0642(8) Uani 1 1 d . . . . .
H18 H 0.662336 0.554482 0.358852 0.077 Uiso 1 1 calc R U . . .
Zn2 Zn 0.65890(2) 0.28121(2) 0.69534(2) 0.04729(9) Uani 1 1 d . . . . .
S3 S 0.58870(4) 0.17228(6) 0.76370(5) 0.0644(2) Uani 1 1 d . . . . .
S4 S 0.72836(4) 0.40125(6) 0.75427(5) 0.0654(2) Uani 1 1 d . . . . .
N3 N 0.61537(11) 0.3703(2) 0.59160(15) 0.0649(6) Uani 1 1 d . . . . .
N4 N 0.69887(14) 0.1847(2) 0.59648(18) 0.0806(8) Uani 1 1 d . . . . .
C19 C 0.6782(3) 0.0737(4) 0.6016(4) 0.168(3) Uani 1 1 d . . . . .
H19A H 0.690921 0.044031 0.656776 0.253 Uiso 1 1 calc R U . . .
H19B H 0.697288 0.033275 0.555433 0.253 Uiso 1 1 calc R U . . .
H19C H 0.632654 0.070424 0.596052 0.253 Uiso 1 1 calc R U . . .
C20 C 0.76843(19) 0.1864(4) 0.5972(3) 0.1281(18) Uani 1 1 d . . . . .
H20A H 0.783026 0.259302 0.596746 0.192 Uiso 1 1 calc R U . . .
H20B H 0.784022 0.149799 0.546668 0.192 Uiso 1 1 calc R U . . .
H20C H 0.783943 0.151198 0.648816 0.192 Uiso 1 1 calc R U . . .
C21 C 0.6739(4) 0.2338(7) 0.5175(3) 0.240(5) Uani 1 1 d . . . . .
H21 H 0.683335 0.200088 0.465108 0.289 Uiso 1 1 calc R U . . .
C22 C 0.6403(3) 0.3190(4) 0.5133(2) 0.137(2) Uani 1 1 d . . . . .
H22 H 0.631406 0.349136 0.459117 0.165 Uiso 1 1 calc R U . . .
C23 C 0.63435(17) 0.4848(3) 0.5914(2) 0.0899(11) Uani 1 1 d . . . . .
H23A H 0.620371 0.518248 0.644232 0.135 Uiso 1 1 calc R U . . .
H23B H 0.615120 0.520177 0.542291 0.135 Uiso 1 1 calc R U . . .
H23C H 0.679856 0.490016 0.587511 0.135 Uiso 1 1 calc R U . . .
C24 C 0.54552(15) 0.3669(4) 0.5954(3) 0.1039(14) Uani 1 1 d . . . . .
H24A H 0.531481 0.293682 0.594518 0.156 Uiso 1 1 calc R U . . .
H24B H 0.527962 0.404111 0.545977 0.156 Uiso 1 1 calc R U . . .
H24C H 0.531479 0.400729 0.648016 0.156 Uiso 1 1 calc R U . . .
C25 C 0.78460(12) 0.3338(2) 0.82073(16) 0.0499(6) Uani 1 1 d . . . . .
C26 C 0.83066(13) 0.3946(2) 0.86363(17) 0.0582(7) Uani 1 1 d . . . . .
H26 H 0.830488 0.468623 0.856821 0.070 Uiso 1 1 calc R U . . .
C27 C 0.87657(14) 0.3479(3) 0.9160(2) 0.0710(8) Uani 1 1 d . . . . .
H27 H 0.906914 0.390441 0.943789 0.085 Uiso 1 1 calc R U . . .
C28 C 0.87745(15) 0.2394(3) 0.9271(2) 0.0772(9) Uani 1 1 d . . . . .
H28 H 0.908321 0.207639 0.962345 0.093 Uiso 1 1 calc R U . . .
C29 C 0.83251(16) 0.1774(3) 0.8858(2) 0.0751(9) Uani 1 1 d . . . . .
H29 H 0.833251 0.103438 0.893266 0.090 Uiso 1 1 calc R U . . .
C30 C 0.78603(14) 0.2232(2) 0.8332(2) 0.0631(7) Uani 1 1 d . . . . .
H30 H 0.755676 0.180001 0.806229 0.076 Uiso 1 1 calc R U . . .
C31 C 0.53965(12) 0.2557(2) 0.82632(16) 0.0527(6) Uani 1 1 d . . . . .
C32 C 0.54766(15) 0.3652(3) 0.8363(2) 0.0702(8) Uani 1 1 d . . . . .
H32 H 0.581354 0.399329 0.808745 0.084 Uiso 1 1 calc R U . . .
C33 C 0.50650(19) 0.4243(3) 0.8864(2) 0.0907(11) Uani 1 1 d . . . . .
H33 H 0.512217 0.497969 0.891022 0.109 Uiso 1 1 calc R U . . .
C34 C 0.45739(18) 0.3767(4) 0.9294(2) 0.0921(11) Uani 1 1 d . . . . .
H34 H 0.430126 0.417205 0.963725 0.110 Uiso 1 1 calc R U . . .
C35 C 0.44893(14) 0.2693(4) 0.9215(2) 0.0814(10) Uani 1 1 d . . . . .
H35 H 0.415934 0.235939 0.951152 0.098 Uiso 1 1 calc R U . . .
C36 C 0.48873(13) 0.2090(3) 0.86984(19) 0.0649(8) Uani 1 1 d . . . . .
H36 H 0.481433 0.135795 0.863968 0.078 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 S1 2.2705(18) . ?
Zn1 S2 2.2810(16) . ?
Zn1 N1 2.137(2) . ?
Zn1 N2 2.114(3) . ?
S1 C7 1.755(2) . ?
S2 C13 1.771(3) . ?
N1 C1 1.478(4) . ?
N1 C2 1.460(4) . ?
N1 C3 1.456(4) . ?
N2 C4 1.494(4) . ?
N2 C5 1.474(4) . ?
N2 C6 1.466(4) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.436(5) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.3900 . ?
C7 C12 1.3900 . ?
C8 H8 0.9300 . ?
C8 C9 1.3900 . ?
C9 H9 0.9300 . ?
C9 C10 1.3900 . ?
C10 H10 0.9300 . ?
C10 C11 1.3900 . ?
C11 H11 0.9300 . ?
C11 C12 1.3900 . ?
C12 H12 0.9300 . ?
C13 C14 1.381(4) . ?
C13 C18 1.399(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.394(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.371(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.363(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.378(5) . ?
C18 H18 0.9300 . ?
Zn2 S3 2.2678(16) . ?
Zn2 S4 2.2737(17) . ?
Zn2 N3 2.141(3) . ?
Zn2 N4 2.116(3) . ?
S3 C31 1.755(3) . ?
S4 C25 1.768(3) . ?
N3 C22 1.461(5) . ?
N3 C23 1.483(4) . ?
N3 C24 1.469(4) . ?
N4 C19 1.453(5) . ?
N4 C20 1.461(5) . ?
N4 C21 1.452(6) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21 0.9300 . ?
C21 C22 1.278(7) . ?
C22 H22 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.391(4) . ?
C25 C30 1.393(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.380(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.365(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.371(5) . ?
C29 H29 0.9300 . ?
C29 C30 1.385(4) . ?
C30 H30 0.9300 . ?
C31 C32 1.386(4) . ?
C31 C36 1.392(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.375(4) . ?
C33 H33 0.9300 . ?
C33 C34 1.365(5) . ?
C34 H34 0.9300 . ?
C34 C35 1.357(5) . ?
C35 H35 0.9300 . ?
C35 C36 1.379(5) . ?
C36 H36 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Zn1 S2 129.88(6) . . ?
N1 Zn1 S1 111.19(9) . . ?
N1 Zn1 S2 103.75(9) . . ?
N2 Zn1 S1 105.16(8) . . ?
N2 Zn1 S2 112.03(9) . . ?
N2 Zn1 N1 86.27(11) . . ?
C7 S1 Zn1 107.74(10) . . ?
C13 S2 Zn1 108.92(12) . . ?
C1 N1 Zn1 112.64(19) . . ?
C2 N1 Zn1 111.94(18) . . ?
C2 N1 C1 109.9(3) . . ?
C3 N1 Zn1 103.46(18) . . ?
C3 N1 C1 107.6(2) . . ?
C3 N1 C2 111.0(3) . . ?
C4 N2 Zn1 102.98(19) . . ?
C5 N2 Zn1 112.64(19) . . ?
C5 N2 C4 108.3(3) . . ?
C6 N2 Zn1 112.60(19) . . ?
C6 N2 C4 110.7(3) . . ?
C6 N2 C5 109.4(3) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C3 H3A 108.6 . . ?
N1 C3 H3B 108.6 . . ?
H3A C3 H3B 107.6 . . ?
C4 C3 N1 114.7(3) . . ?
C4 C3 H3A 108.6 . . ?
C4 C3 H3B 108.6 . . ?
N2 C4 H4A 108.7 . . ?
N2 C4 H4B 108.7 . . ?
C3 C4 N2 114.3(3) . . ?
C3 C4 H4A 108.7 . . ?
C3 C4 H4B 108.7 . . ?
H4A C4 H4B 107.6 . . ?
N2 C5 H5A 109.5 . . ?
N2 C5 H5B 109.5 . . ?
N2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 S1 122.85(14) . . ?
C8 C7 C12 120.0 . . ?
C12 C7 S1 117.15(15) . . ?
C7 C8 H8 120.0 . . ?
C7 C8 C9 120.0 . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.0 . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.0 . . ?
C12 C11 H11 120.0 . . ?
C7 C12 H12 120.0 . . ?
C11 C12 C7 120.0 . . ?
C11 C12 H12 120.0 . . ?
C14 C13 S2 124.0(2) . . ?
C14 C13 C18 117.7(3) . . ?
C18 C13 S2 118.2(2) . . ?
C13 C14 H14 119.8 . . ?
C13 C14 C15 120.4(3) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.7(4) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 120.2 . . ?
C17 C16 C15 119.6(3) . . ?
C17 C16 H16 120.2 . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.3(3) . . ?
C18 C17 H17 119.8 . . ?
C13 C18 H18 119.4 . . ?
C17 C18 C13 121.2(3) . . ?
C17 C18 H18 119.4 . . ?
S3 Zn2 S4 128.90(6) . . ?
N3 Zn2 S3 112.30(9) . . ?
N3 Zn2 S4 102.90(9) . . ?
N4 Zn2 S3 104.66(11) . . ?
N4 Zn2 S4 113.80(10) . . ?
N4 Zn2 N3 86.09(13) . . ?
C31 S3 Zn2 106.50(12) . . ?
C25 S4 Zn2 109.86(11) . . ?
C22 N3 Zn2 103.4(2) . . ?
C22 N3 C23 108.8(3) . . ?
C22 N3 C24 112.5(3) . . ?
C23 N3 Zn2 112.84(19) . . ?
C24 N3 Zn2 112.2(2) . . ?
C24 N3 C23 107.2(3) . . ?
C19 N4 Zn2 112.5(2) . . ?
C19 N4 C20 108.2(4) . . ?
C20 N4 Zn2 112.8(2) . . ?
C21 N4 Zn2 102.4(3) . . ?
C21 N4 C19 110.0(5) . . ?
C21 N4 C20 110.8(5) . . ?
N4 C19 H19A 109.5 . . ?
N4 C19 H19B 109.5 . . ?
N4 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N4 C20 H20A 109.5 . . ?
N4 C20 H20B 109.5 . . ?
N4 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N4 C21 H21 116.9 . . ?
C22 C21 N4 126.1(4) . . ?
C22 C21 H21 116.9 . . ?
N3 C22 H22 119.2 . . ?
C21 C22 N3 121.6(4) . . ?
C21 C22 H22 119.2 . . ?
N3 C23 H23A 109.5 . . ?
N3 C23 H23B 109.5 . . ?
N3 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N3 C24 H24A 109.5 . . ?
N3 C24 H24B 109.5 . . ?
N3 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 S4 118.2(2) . . ?
C26 C25 C30 117.4(3) . . ?
C30 C25 S4 124.4(2) . . ?
C25 C26 H26 119.1 . . ?
C27 C26 C25 121.8(3) . . ?
C27 C26 H26 119.1 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 120.0(3) . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 120.2 . . ?
C27 C28 C29 119.6(3) . . ?
C29 C28 H28 120.2 . . ?
C28 C29 H29 119.5 . . ?
C28 C29 C30 121.1(3) . . ?
C30 C29 H29 119.5 . . ?
C25 C30 H30 119.9 . . ?
C29 C30 C25 120.2(3) . . ?
C29 C30 H30 119.9 . . ?
C32 C31 S3 125.0(2) . . ?
C32 C31 C36 116.9(3) . . ?
C36 C31 S3 118.0(2) . . ?
C31 C32 H32 119.5 . . ?
C33 C32 C31 120.9(3) . . ?
C33 C32 H32 119.5 . . ?
C32 C33 H33 119.4 . . ?
C34 C33 C32 121.2(4) . . ?
C34 C33 H33 119.4 . . ?
C33 C34 H34 120.5 . . ?
C35 C34 C33 119.0(3) . . ?
C35 C34 H34 120.5 . . ?
C34 C35 H35 119.6 . . ?
C34 C35 C36 120.7(3) . . ?
C36 C35 H35 119.6 . . ?
C31 C36 H36 119.4 . . ?
C35 C36 C31 121.2(3) . . ?
C35 C36 H36 119.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 S1 C7 C8 13.61(14) . . . . ?
Zn1 S1 C7 C12 -165.71(9) . . . . ?
Zn1 S2 C13 C14 9.3(2) . . . . ?
Zn1 S2 C13 C18 -171.93(18) . . . . ?
Zn1 N1 C3 C4 35.2(4) . . . . ?
Zn1 N2 C4 C3 35.8(4) . . . . ?
S1 C7 C8 C9 -179.30(15) . . . . ?
S1 C7 C12 C11 179.34(14) . . . . ?
S2 C13 C14 C15 -179.5(2) . . . . ?
S2 C13 C18 C17 -179.6(2) . . . . ?
N1 C3 C4 N2 -51.7(5) . . . . ?
C1 N1 C3 C4 154.6(3) . . . . ?
C2 N1 C3 C4 -85.0(4) . . . . ?
C5 N2 C4 C3 155.3(3) . . . . ?
C6 N2 C4 C3 -84.7(4) . . . . ?
C7 C8 C9 C10 0.0 . . . . ?
C8 C7 C12 C11 0.0 . . . . ?
C8 C9 C10 C11 0.0 . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C10 C11 C12 C7 0.0 . . . . ?
C12 C7 C8 C9 0.0 . . . . ?
C13 C14 C15 C16 -1.1(5) . . . . ?
C14 C13 C18 C17 -0.7(4) . . . . ?
C14 C15 C16 C17 -0.7(5) . . . . ?
C15 C16 C17 C18 1.6(5) . . . . ?
C16 C17 C18 C13 -0.9(5) . . . . ?
C18 C13 C14 C15 1.7(4) . . . . ?
Zn2 S3 C31 C32 -5.2(3) . . . . ?
Zn2 S3 C31 C36 175.00(19) . . . . ?
Zn2 S4 C25 C26 -179.04(18) . . . . ?
Zn2 S4 C25 C30 0.9(3) . . . . ?
Zn2 N3 C22 C21 6.7(8) . . . . ?
Zn2 N4 C21 C22 4.5(11) . . . . ?
S3 C31 C32 C33 179.6(3) . . . . ?
S3 C31 C36 C35 178.8(2) . . . . ?
S4 C25 C26 C27 -179.4(2) . . . . ?
S4 C25 C30 C29 179.2(2) . . . . ?
N4 C21 C22 N3 -8.5(14) . . . . ?
C19 N4 C21 C22 124.4(10) . . . . ?
C20 N4 C21 C22 -116.0(9) . . . . ?
C23 N3 C22 C21 126.9(8) . . . . ?
C24 N3 C22 C21 -114.5(8) . . . . ?
C25 C26 C27 C28 -0.2(5) . . . . ?
C26 C25 C30 C29 -0.8(4) . . . . ?
C26 C27 C28 C29 0.0(5) . . . . ?
C27 C28 C29 C30 -0.2(5) . . . . ?
C28 C29 C30 C25 0.6(5) . . . . ?
C30 C25 C26 C27 0.6(4) . . . . ?
C31 C32 C33 C34 1.5(6) . . . . ?
C32 C31 C36 C35 -1.0(4) . . . . ?
C32 C33 C34 C35 -0.8(6) . . . . ?
C33 C34 C35 C36 -0.8(6) . . . . ?
C34 C35 C36 C31 1.7(5) . . . . ?
C36 C31 C32 C33 -0.6(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
