# Supplementary Information (SI) for CrystEngComm.
# 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. 
# 
#######################################################################

data_a
_database_code_depnum_ccdc_archive 'CCDC 2490607'
loop_
_audit_author_name
_audit_author_address
'Aleksei Anisimov'
;A N Nesmeyanov Institute of Organoelement Compounds of Russian Academy of Sciences (INEOS RAS)
Russia
;
_audit_update_record             
;
2025-09-23 deposited with the CCDC.	2025-11-11 downloaded from the CCDC.
;
_audit_creation_date             2025-09-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H20 N10 O2 S2 Zn, 0.2[H2O]'
_chemical_formula_sum            'C28 H20.40 N10 O2.20 S2 Zn'
_chemical_formula_weight         661.63
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        P-1
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.2371(8)
_cell_length_b                   13.0112(12)
_cell_length_c                   14.2113(13)
_cell_angle_alpha                115.986(3)
_cell_angle_beta                 93.532(3)
_cell_angle_gamma                108.249(3)
_cell_volume                     1418.0(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4544
_cell_measurement_temperature    120
_cell_measurement_theta_max      23.34
_cell_measurement_theta_min      2.39
_shelx_estimated_absorpt_T_max   0.979
_shelx_estimated_absorpt_T_min   0.920
_exptl_absorpt_coefficient_mu    1.062
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.5968
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1873 before and 0.0797 after correction.
The Ratio of minimum to maximum transmission is 0.8000.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             676
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1003
_diffrn_reflns_av_unetI/netI     0.1092
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            29151
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.998
_diffrn_reflns_theta_min         1.639
_diffrn_ambient_temperature      120.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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             1.5
_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                4562
_reflns_number_total             6833
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.595
_refine_diff_density_min         -0.714
_refine_diff_density_rms         0.136
_refine_ls_extinction_coef       0.0148(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         6833
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0944
_refine_ls_R_factor_gt           0.0536
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0434P)²+0.1171P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1200
_refine_ls_wR_factor_ref         0.1361
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Aromatic/amide H refined with riding coordinates:
 C1(H1A), C1'(H1'A), C2(H2), C2'(H2'), C3(H3), C3'(H3'), C6(H6), C6'(H6'),
 C7(H7), C7'(H7'), C9(H9), C9'(H9'), C10(H10), C10'(H10'), C11(H11), C11'(H11'),
  C12(H12), C12'(H12')
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1885(4) 0.3276(3) 0.1020(2) 0.0259(7) Uani 1 1 d . . . . .
H1A H 0.079064 0.299712 0.074714 0.031 Uiso 1 1 calc R U . . .
C1' C 0.5740(4) 0.7183(3) 0.3826(2) 0.0239(7) Uani 1 1 d . . . . .
H1'A H 0.605455 0.650729 0.347120 0.029 Uiso 1 1 calc R U . . .
C1A C -0.0624(4) 0.5447(3) 0.3278(3) 0.0293(8) Uani 1 1 d . . . . .
N1 N 0.2813(3) 0.4410(2) 0.1731(2) 0.0254(6) Uani 1 1 d . . . . .
N1' N 0.4343(3) 0.7187(2) 0.35850(19) 0.0232(6) Uani 1 1 d . . . . .
N1A N 0.0539(3) 0.5672(2) 0.2979(2) 0.0343(7) Uani 1 1 d . . . . .
O1 O 0.3006(3) -0.0632(2) -0.10597(19) 0.0344(6) Uani 1 1 d . . . . .
H1 H 0.328(6) 0.020(4) -0.056(4) 0.093(18) Uiso 1 1 d . . . . .
O1' O 1.0744(3) 0.8122(2) 0.52442(19) 0.0353(6) Uani 1 1 d . . . . .
H1' H 0.982(5) 0.793(4) 0.502(3) 0.054(14) Uiso 1 1 d . . . . .
S1A S -0.22298(11) 0.51198(8) 0.36661(8) 0.0393(3) Uani 1 1 d . . . . .
Zn1 Zn 0.23826(4) 0.59584(3) 0.24370(3) 0.02492(14) Uani 1 1 d . . . . .
C2 C 0.4251(4) 0.3348(3) 0.1328(3) 0.0295(8) Uani 1 1 d . . . . .
H2 H 0.512172 0.310440 0.129913 0.035 Uiso 1 1 calc R U . . .
C2' C 0.5733(4) 0.8973(3) 0.4903(3) 0.0304(8) Uani 1 1 d . . . . .
H2' H 0.607089 0.980444 0.546098 0.036 Uiso 1 1 calc R U . . .
C2A C 0.2219(4) 0.6917(3) 0.0784(3) 0.0276(8) Uani 1 1 d . . . . .
N2 N 0.4323(3) 0.4462(2) 0.1932(2) 0.0312(7) Uani 1 1 d . . . . .
N2' N 0.4342(3) 0.8339(2) 0.4280(2) 0.0288(7) Uani 1 1 d . . . . .
N2A N 0.2193(3) 0.6543(3) 0.1397(2) 0.0333(7) Uani 1 1 d . . . . .
S2A S 0.23154(11) 0.74696(9) -0.00383(8) 0.0390(2) Uani 1 1 d . . . . .
C3 C 0.1003(4) 0.0753(3) -0.0620(2) 0.0250(7) Uani 1 1 d . . . . .
H3 H 0.030668 0.117423 -0.053937 0.030 Uiso 1 1 calc R U . . .
C3' C 0.8955(4) 0.9679(3) 0.5877(2) 0.0242(7) Uani 1 1 d . . . . .
H3' H 0.843721 1.024129 0.611782 0.029 Uiso 1 1 calc R U . . .
N3 N 0.2764(3) 0.2576(2) 0.07434(19) 0.0240(6) Uani 1 1 d . . . . .
N3' N 0.6649(3) 0.8295(2) 0.46572(19) 0.0208(6) Uani 1 1 d . . . . .
C4 C 0.0483(4) -0.0527(3) -0.1436(2) 0.0242(7) Uani 1 1 d . . . . .
C4' C 1.0571(3) 1.0075(3) 0.6391(2) 0.0227(7) Uani 1 1 d . . . . .
N4 N 0.2385(3) 0.1334(2) 0.00006(19) 0.0259(6) Uani 1 1 d . . . . .
N4' N 0.8202(3) 0.8573(2) 0.5096(2) 0.0245(6) Uani 1 1 d . . . . .
C5 C 0.1516(4) -0.1145(3) -0.1631(2) 0.0279(8) Uani 1 1 d . . . . .
C5' C 1.1364(4) 0.9282(3) 0.6065(2) 0.0266(7) Uani 1 1 d . . . . .
C6 C 0.1041(4) -0.2369(3) -0.2472(3) 0.0355(9) Uani 1 1 d . . . . .
H6 H 0.175355 -0.277999 -0.259067 0.043 Uiso 1 1 calc R U . . .
C6' C 1.2929(4) 0.9662(3) 0.6604(3) 0.0292(8) Uani 1 1 d . . . . .
H6' H 1.345163 0.910140 0.637595 0.035 Uiso 1 1 calc R U . . .
C7 C -0.0422(5) -0.2960(3) -0.3111(3) 0.0378(9) Uani 1 1 d . . . . .
H7 H -0.070880 -0.377619 -0.368671 0.045 Uiso 1 1 calc R U . . .
C7' C 1.3690(4) 1.0821(3) 0.7445(3) 0.0288(8) Uani 1 1 d . . . . .
H7' H 1.473329 1.105397 0.780416 0.035 Uiso 1 1 calc R U . . .
C8 C -0.1542(4) -0.2396(3) -0.2946(3) 0.0301(8) Uani 1 1 d . . . . .
C8' C 1.2958(4) 1.1686(3) 0.7795(2) 0.0242(7) Uani 1 1 d . . . . .
C9 C -0.3092(4) -0.3038(3) -0.3593(3) 0.0362(9) Uani 1 1 d . . . . .
H9 H -0.338368 -0.385892 -0.416177 0.043 Uiso 1 1 calc R U . . .
C9' C 1.3758(4) 1.2897(3) 0.8655(2) 0.0277(8) Uani 1 1 d . . . . .
H9' H 1.480896 1.313308 0.900433 0.033 Uiso 1 1 calc R U . . .
C10 C -0.4169(4) -0.2506(3) -0.3418(3) 0.0396(9) Uani 1 1 d . . . . .
H10 H -0.520186 -0.295089 -0.386078 0.047 Uiso 1 1 calc R U . . .
C10' C 1.3063(4) 1.3730(3) 0.8995(3) 0.0309(8) Uani 1 1 d . . . . .
H10' H 1.362110 1.453946 0.957638 0.037 Uiso 1 1 calc R U . . .
C11 C -0.3749(4) -0.1298(3) -0.2580(3) 0.0358(9) Uani 1 1 d . . . . .
H11 H -0.450727 -0.093027 -0.244612 0.043 Uiso 1 1 calc R U . . .
C11' C 1.1515(4) 1.3390(3) 0.8482(3) 0.0359(9) Uani 1 1 d . . . . .
H11' H 1.102824 1.397469 0.871410 0.043 Uiso 1 1 calc R U . . .
C12 C -0.2242(4) -0.0639(3) -0.1948(3) 0.0299(8) Uani 1 1 d . . . . .
H12 H -0.196990 0.018945 -0.139922 0.036 Uiso 1 1 calc R U . . .
C12' C 1.0694(4) 1.2214(3) 0.7643(3) 0.0314(8) Uani 1 1 d . . . . .
H12' H 0.964440 1.200021 0.730718 0.038 Uiso 1 1 calc R U . . .
C13 C -0.1100(4) -0.1165(3) -0.2096(2) 0.0269(7) Uani 1 1 d . . . . .
C13' C 1.1373(4) 1.1329(3) 0.7275(2) 0.0231(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H1A 0.9500 . ?
C1 N1 1.314(4) . ?
C1 N3 1.354(4) . ?
C1' H1'A 0.9500 . ?
C1' N1' 1.316(4) . ?
C1' N3' 1.346(3) . ?
C1A N1A 1.178(4) . ?
C1A S1A 1.611(4) . ?
N1 Zn1 2.001(3) . ?
N1 N2 1.381(4) . ?
N1' Zn1 2.009(2) . ?
N1' N2' 1.388(3) . ?
N1A Zn1 1.910(3) . ?
O1 H1 0.94(5) . ?
O1 C5 1.347(4) . ?
O1' H1' 0.81(4) . ?
O1' C5' 1.342(4) . ?
Zn1 N2A 1.958(3) . ?
C2 H2 0.9500 . ?
C2 N2 1.298(4) . ?
C2 N3 1.360(4) . ?
C2' H2' 0.9500 . ?
C2' N2' 1.293(4) . ?
C2' N3' 1.360(4) . ?
C2A N2A 1.167(4) . ?
C2A S2A 1.612(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.444(4) . ?
C3 N4 1.285(4) . ?
C3' H3' 0.9500 . ?
C3' C4' 1.442(4) . ?
C3' N4' 1.290(4) . ?
N3 N4 1.398(3) . ?
N3' N4' 1.394(3) . ?
C4 C5 1.397(4) . ?
C4 C13 1.448(4) . ?
C4' C5' 1.383(4) . ?
C4' C13' 1.456(4) . ?
C5 C6 1.410(4) . ?
C5' C6' 1.416(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.352(5) . ?
C6' H6' 0.9500 . ?
C6' C7' 1.361(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.421(5) . ?
C7' H7' 0.9500 . ?
C7' C8' 1.413(4) . ?
C8 C9 1.418(5) . ?
C8 C13 1.423(4) . ?
C8' C9' 1.412(4) . ?
C8' C13' 1.430(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.357(5) . ?
C9' H9' 0.9500 . ?
C9' C10' 1.355(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.400(5) . ?
C10' H10' 0.9500 . ?
C10' C11' 1.401(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.380(4) . ?
C11' H11' 0.9500 . ?
C11' C12' 1.379(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.406(5) . ?
C12' H12' 0.9500 . ?
C12' C13' 1.400(4) . ?

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 C1 H1A 126.0 . . ?
N1 C1 N3 107.9(3) . . ?
N3 C1 H1A 126.0 . . ?
N1' C1' H1'A 125.6 . . ?
N1' C1' N3' 108.8(3) . . ?
N3' C1' H1'A 125.6 . . ?
N1A C1A S1A 179.0(3) . . ?
C1 N1 Zn1 130.9(2) . . ?
C1 N1 N2 109.5(3) . . ?
N2 N1 Zn1 119.56(18) . . ?
C1' N1' Zn1 134.1(2) . . ?
C1' N1' N2' 108.4(2) . . ?
N2' N1' Zn1 117.37(19) . . ?
C1A N1A Zn1 177.3(3) . . ?
C5 O1 H1 111(3) . . ?
C5' O1' H1' 110(3) . . ?
N1 Zn1 N1' 104.11(10) . . ?
N1A Zn1 N1 110.42(11) . . ?
N1A Zn1 N1' 113.78(11) . . ?
N1A Zn1 N2A 111.74(12) . . ?
N2A Zn1 N1 108.92(11) . . ?
N2A Zn1 N1' 107.49(11) . . ?
N2 C2 H2 124.5 . . ?
N2 C2 N3 111.1(3) . . ?
N3 C2 H2 124.5 . . ?
N2' C2' H2' 124.4 . . ?
N2' C2' N3' 111.2(3) . . ?
N3' C2' H2' 124.4 . . ?
N2A C2A S2A 178.0(3) . . ?
C2 N2 N1 105.5(2) . . ?
C2' N2' N1' 105.8(3) . . ?
C2A N2A Zn1 174.1(3) . . ?
C4 C3 H3 119.2 . . ?
N4 C3 H3 119.2 . . ?
N4 C3 C4 121.6(3) . . ?
C4' C3' H3' 119.4 . . ?
N4' C3' H3' 119.4 . . ?
N4' C3' C4' 121.2(3) . . ?
C1 N3 C2 105.9(3) . . ?
C1 N3 N4 131.7(3) . . ?
C2 N3 N4 122.3(3) . . ?
C1' N3' C2' 105.7(3) . . ?
C1' N3' N4' 122.2(3) . . ?
C2' N3' N4' 132.1(2) . . ?
C3 C4 C13 120.1(3) . . ?
C5 C4 C3 120.6(3) . . ?
C5 C4 C13 119.3(3) . . ?
C3' C4' C13' 119.3(3) . . ?
C5' C4' C3' 121.1(3) . . ?
C5' C4' C13' 119.5(3) . . ?
C3 N4 N3 116.3(3) . . ?
C3' N4' N3' 116.1(3) . . ?
O1 C5 C4 123.6(3) . . ?
O1 C5 C6 115.6(3) . . ?
C4 C5 C6 120.8(3) . . ?
O1' C5' C4' 124.2(3) . . ?
O1' C5' C6' 115.0(3) . . ?
C4' C5' C6' 120.8(3) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 C5 120.3(3) . . ?
C7 C6 H6 119.8 . . ?
C5' C6' H6' 119.7 . . ?
C7' C6' C5' 120.6(3) . . ?
C7' C6' H6' 119.7 . . ?
C6 C7 H7 119.1 . . ?
C6 C7 C8 121.9(3) . . ?
C8 C7 H7 119.1 . . ?
C6' C7' H7' 119.3 . . ?
C6' C7' C8' 121.3(3) . . ?
C8' C7' H7' 119.3 . . ?
C7 C8 C13 119.0(3) . . ?
C9 C8 C7 121.6(3) . . ?
C9 C8 C13 119.4(3) . . ?
C7' C8' C13' 119.5(3) . . ?
C9' C8' C7' 121.3(3) . . ?
C9' C8' C13' 119.2(3) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 C8 121.4(3) . . ?
C10 C9 H9 119.3 . . ?
C8' C9' H9' 119.2 . . ?
C10' C9' C8' 121.6(3) . . ?
C10' C9' H9' 119.2 . . ?
C9 C10 H10 120.2 . . ?
C9 C10 C11 119.6(3) . . ?
C11 C10 H10 120.2 . . ?
C9' C10' H10' 120.2 . . ?
C9' C10' C11' 119.6(3) . . ?
C11' C10' H10' 120.2 . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.5(4) . . ?
C12 C11 H11 119.8 . . ?
C10' C11' H11' 119.7 . . ?
C12' C11' C10' 120.5(3) . . ?
C12' C11' H11' 119.7 . . ?
C11 C12 H12 119.2 . . ?
C11 C12 C13 121.5(3) . . ?
C13 C12 H12 119.2 . . ?
C11' C12' H12' 119.3 . . ?
C11' C12' C13' 121.4(3) . . ?
C13' C12' H12' 119.3 . . ?
C8 C13 C4 118.7(3) . . ?
C12 C13 C4 123.8(3) . . ?
C12 C13 C8 117.5(3) . . ?
C8' C13' C4' 118.2(3) . . ?
C12' C13' C4' 124.0(3) . . ?
C12' C13' C8' 117.7(3) . . ?

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
C1 N1 N2 C2 0.0(4) . . . . ?
C1 N3 N4 C3 7.9(5) . . . . ?
C1' N1' N2' C2' 0.0(3) . . . . ?
C1' N3' N4' C3' 178.7(3) . . . . ?
N1 C1 N3 C2 0.3(4) . . . . ?
N1 C1 N3 N4 -177.4(3) . . . . ?
N1' C1' N3' C2' -0.3(3) . . . . ?
N1' C1' N3' N4' 180.0(3) . . . . ?
O1 C5 C6 C7 -178.5(3) . . . . ?
O1' C5' C6' C7' 179.6(3) . . . . ?
Zn1 N1 N2 C2 -176.7(2) . . . . ?
Zn1 N1' N2' C2' -177.2(2) . . . . ?
C2 N3 N4 C3 -169.4(3) . . . . ?
C2' N3' N4' C3' -0.9(5) . . . . ?
N2 C2 N3 C1 -0.3(4) . . . . ?
N2 C2 N3 N4 177.6(3) . . . . ?
N2' C2' N3' C1' 0.3(4) . . . . ?
N2' C2' N3' N4' 180.0(3) . . . . ?
C3 C4 C5 O1 3.1(5) . . . . ?
C3 C4 C5 C6 -176.0(3) . . . . ?
C3 C4 C13 C8 175.5(3) . . . . ?
C3 C4 C13 C12 -4.7(5) . . . . ?
C3' C4' C5' O1' 2.2(5) . . . . ?
C3' C4' C5' C6' -177.2(3) . . . . ?
C3' C4' C13' C8' 177.9(3) . . . . ?
C3' C4' C13' C12' -2.8(5) . . . . ?
N3 C1 N1 Zn1 176.1(2) . . . . ?
N3 C1 N1 N2 -0.2(4) . . . . ?
N3 C2 N2 N1 0.1(4) . . . . ?
N3' C1' N1' Zn1 176.7(2) . . . . ?
N3' C1' N1' N2' 0.2(3) . . . . ?
N3' C2' N2' N1' -0.2(4) . . . . ?
C4 C3 N4 N3 178.6(3) . . . . ?
C4 C5 C6 C7 0.6(5) . . . . ?
C4' C3' N4' N3' -179.7(3) . . . . ?
C4' C5' C6' C7' -0.9(5) . . . . ?
N4 C3 C4 C5 -5.0(5) . . . . ?
N4 C3 C4 C13 177.9(3) . . . . ?
N4' C3' C4' C5' -0.1(5) . . . . ?
N4' C3' C4' C13' -179.5(3) . . . . ?
C5 C4 C13 C8 -1.7(4) . . . . ?
C5 C4 C13 C12 178.2(3) . . . . ?
C5 C6 C7 C8 -1.8(5) . . . . ?
C5' C4' C13' C8' -1.5(4) . . . . ?
C5' C4' C13' C12' 177.8(3) . . . . ?
C5' C6' C7' C8' -1.0(5) . . . . ?
C6 C7 C8 C9 -177.6(3) . . . . ?
C6 C7 C8 C13 1.2(5) . . . . ?
C6' C7' C8' C9' -178.8(3) . . . . ?
C6' C7' C8' C13' 1.7(5) . . . . ?
C7 C8 C9 C10 178.5(3) . . . . ?
C7 C8 C13 C4 0.5(5) . . . . ?
C7 C8 C13 C12 -179.3(3) . . . . ?
C7' C8' C9' C10' -180.0(3) . . . . ?
C7' C8' C13' C4' -0.4(5) . . . . ?
C7' C8' C13' C12' -179.7(3) . . . . ?
C8 C9 C10 C11 -0.1(5) . . . . ?
C8' C9' C10' C11' -0.2(5) . . . . ?
C9 C8 C13 C4 179.4(3) . . . . ?
C9 C8 C13 C12 -0.5(5) . . . . ?
C9 C10 C11 C12 1.3(5) . . . . ?
C9' C8' C13' C4' -179.9(3) . . . . ?
C9' C8' C13' C12' 0.7(5) . . . . ?
C9' C10' C11' C12' 0.5(5) . . . . ?
C10 C11 C12 C13 -2.2(5) . . . . ?
C10' C11' C12' C13' -0.2(6) . . . . ?
C11 C12 C13 C4 -178.2(3) . . . . ?
C11 C12 C13 C8 1.7(5) . . . . ?
C11' C12' C13' C4' -179.7(3) . . . . ?
C11' C12' C13' C8' -0.4(5) . . . . ?
C13 C4 C5 O1 -179.8(3) . . . . ?
C13 C4 C5 C6 1.2(5) . . . . ?
C13 C8 C9 C10 -0.3(5) . . . . ?
C13' C4' C5' O1' -178.4(3) . . . . ?
C13' C4' C5' C6' 2.2(5) . . . . ?
C13' C8' C9' C10' -0.4(5) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 4 electrons were 
found in a volume of 38Å³ in 1 void per unit cell. 
This is consistent with the presence of 
0.2[H2O] per Asymmetric Unit 
which account for 4 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.242 0.626 0.493 18.6 1.9 '0.2 H2O'
2 0.758 0.374 0.507 18.6 2.4 '0.2 H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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_aaaaa
_database_code_depnum_ccdc_archive 'CCDC 2490609'
loop_
_audit_author_name
_audit_author_address
'Aleksei Anisimov'
;A N Nesmeyanov Institute of Organoelement Compounds of Russian Academy of Sciences (INEOS RAS)
Russia
;
_audit_update_record             
;
2025-09-23 deposited with the CCDC.	2025-11-11 downloaded from the CCDC.
;
_audit_creation_date             2025-09-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H20 Cl2 N8 O4 Zn'
_chemical_formula_sum            'C20 H20 Cl2 N8 O4 Zn'
_chemical_formula_weight         572.71
_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'
Cl Cl 0.1484 0.1585 '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'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        P-1
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.3811(6)
_cell_length_b                   13.3652(13)
_cell_length_c                   15.4291(15)
_cell_angle_alpha                114.694(5)
_cell_angle_beta                 90.702(5)
_cell_angle_gamma                101.967(5)
_cell_volume                     1162.3(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3497
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      26.83
_cell_measurement_theta_min      2.70
_shelx_estimated_absorpt_T_max   0.961
_shelx_estimated_absorpt_T_min   0.901
_exptl_absorpt_coefficient_mu    1.333
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6429
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0691 before and 0.0440 after correction.
The Ratio of minimum to maximum transmission is 0.8556.
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    1.636
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_unetI/netI     0.0748
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11159
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.325
_diffrn_reflns_theta_min         1.462
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_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                4066
_reflns_number_total             5622
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_refine_diff_density_max         0.994
_refine_diff_density_min         -0.984
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         5622
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0859
_refine_ls_R_factor_gt           0.0569
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0638P)²+3.4565P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1452
_refine_ls_wR_factor_ref         0.1558
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C1'(H1'), C2(H2), C2'(H2'), C3(H3), C3'(H3'), C7(H7), C7'(H7'),
 C8(H8), C8'(H8'), C9(H9), C9'(H9')
2.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C10'(H10D,H10E,H10F)
;
_atom_sites_solution_hydrogens   mixed
_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
C1 C 0.9058(7) 0.5748(3) 0.7099(3) 0.0182(9) Uani 1 1 d . . . . .
H1 H 0.788403 0.510656 0.680839 0.022 Uiso 1 1 calc R U . . .
C1' C 0.7840(7) 0.3378(3) 0.7965(3) 0.0181(9) Uani 1 1 d . . . . .
H1' H 0.736345 0.404140 0.834333 0.022 Uiso 1 1 calc R U . . .
Cl1 Cl 1.4281(2) 0.53638(9) 0.89969(8) 0.0278(3) Uani 1 1 d . . . . .
N1 N 1.0911(6) 0.5776(3) 0.7500(3) 0.0184(7) Uani 1 1 d . . . . .
N1' N 0.9613(6) 0.3355(3) 0.7542(3) 0.0181(7) Uani 1 1 d . . . . .
O1 O 0.6671(6) 0.8966(3) 0.6670(3) 0.0282(8) Uani 1 1 d . . . . .
H1A H 0.739(12) 0.871(6) 0.686(5) 0.06(2) Uiso 1 1 d . . . . .
O1' O 0.2169(6) 0.0113(3) 0.8088(3) 0.0279(8) Uani 1 1 d . . . . .
H1'A H 0.328(8) 0.058(4) 0.792(3) 0.013(11) Uiso 1 1 d . . . . .
Zn1 Zn 1.22052(8) 0.45585(4) 0.75987(4) 0.01599(14) Uani 1 1 d . . . . .
C2 C 1.1110(7) 0.7465(4) 0.7642(3) 0.0198(9) Uani 1 1 d . . . . .
H2 H 1.160195 0.824758 0.779693 0.024 Uiso 1 1 calc R U . . .
C2' C 0.8038(7) 0.1630(4) 0.7205(3) 0.0198(9) Uani 1 1 d . . . . .
H2' H 0.769796 0.082731 0.695877 0.024 Uiso 1 1 calc R U . . .
Cl2 Cl 1.40140(18) 0.37726(9) 0.63576(8) 0.0242(2) Uani 1 1 d . . . . .
N2 N 1.2240(6) 0.6864(3) 0.7845(3) 0.0195(8) Uani 1 1 d . . . . .
N2' N 0.9747(6) 0.2236(3) 0.7046(3) 0.0191(8) Uani 1 1 d . . . . .
O2 O 0.3973(5) 0.9724(3) 0.6002(2) 0.0258(7) Uani 1 1 d . . . . .
O2' O -0.1242(5) -0.0618(3) 0.8737(2) 0.0275(7) Uani 1 1 d . . . . .
C3 C 0.5915(7) 0.6601(4) 0.6339(3) 0.0193(9) Uani 1 1 d . . . . .
H3 H 0.556012 0.582595 0.622212 0.023 Uiso 1 1 calc R U . . .
C3' C 0.3894(7) 0.2526(4) 0.8639(3) 0.0185(9) Uani 1 1 d . . . . .
H3' H 0.440646 0.332093 0.886102 0.022 Uiso 1 1 calc R U . . .
N3 N 0.9130(6) 0.6820(3) 0.7178(3) 0.0171(7) Uani 1 1 d . . . . .
N3' N 0.6810(6) 0.2316(3) 0.7776(3) 0.0180(7) Uani 1 1 d . . . . .
C4 C 0.4441(7) 0.7048(4) 0.5968(3) 0.0186(9) Uani 1 1 d . . . . .
C4' C 0.1940(7) 0.2073(4) 0.8956(3) 0.0194(9) Uani 1 1 d . . . . .
N4 N 0.7714(6) 0.7250(3) 0.6829(3) 0.0213(8) Uani 1 1 d . . . . .
N4' N 0.4925(6) 0.1844(3) 0.8058(3) 0.0192(8) Uani 1 1 d . . . . .
C5 C 0.4869(7) 0.8190(4) 0.6147(3) 0.0191(9) Uani 1 1 d . . . . .
C5' C 0.1169(7) 0.0909(4) 0.8679(3) 0.0195(9) Uani 1 1 d . . . . .
C6 C 0.3363(8) 0.8596(4) 0.5776(3) 0.0221(9) Uani 1 1 d . . . . .
C6' C -0.0692(7) 0.0527(4) 0.9025(3) 0.0222(9) Uani 1 1 d . . . . .
C7 C 0.1488(8) 0.7864(4) 0.5240(3) 0.0236(10) Uani 1 1 d . . . . .
H7 H 0.048113 0.813430 0.498796 0.028 Uiso 1 1 calc R U . . .
C7' C -0.1802(8) 0.1296(4) 0.9614(3) 0.0245(10) Uani 1 1 d . . . . .
H7' H -0.308365 0.103461 0.983950 0.029 Uiso 1 1 calc R U . . .
C8 C 0.1053(7) 0.6715(4) 0.5061(3) 0.0225(9) Uani 1 1 d . . . . .
H8 H -0.024490 0.621201 0.468874 0.027 Uiso 1 1 calc R U . . .
C8' C -0.1044(8) 0.2460(4) 0.9878(3) 0.0262(10) Uani 1 1 d . . . . .
H8' H -0.181725 0.298142 1.028087 0.031 Uiso 1 1 calc R U . . .
C9 C 0.2515(7) 0.6317(4) 0.5426(3) 0.0201(9) Uani 1 1 d . . . . .
H9 H 0.220977 0.554192 0.530720 0.024 Uiso 1 1 calc R U . . .
C9' C 0.0800(7) 0.2847(4) 0.9559(3) 0.0215(9) Uani 1 1 d . . . . .
H9' H 0.131265 0.363567 0.974232 0.026 Uiso 1 1 calc R U . . .
C10 C 0.2453(9) 1.0206(4) 0.5706(4) 0.0332(12) Uani 1 1 d . . . . .
H10A H 0.207972 0.980075 0.500862 0.050 Uiso 1 1 calc R U . . .
H10B H 0.309184 1.100719 0.588046 0.050 Uiso 1 1 calc R U . . .
H10C H 0.114813 1.013928 0.602553 0.050 Uiso 1 1 calc R U . . .
C10' C -0.3181(8) -0.1055(5) 0.9045(4) 0.0305(11) Uani 1 1 d . . . . .
H10D H -0.338165 -0.187410 0.882268 0.046 Uiso 1 1 calc R U . . .
H10E H -0.441023 -0.090037 0.877597 0.046 Uiso 1 1 calc R U . . .
H10F H -0.308168 -0.068886 0.974752 0.046 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
C1 H1 0.9500 . ?
C1 N1 1.314(6) . ?
C1 N3 1.376(5) . ?
C1' H1' 0.9500 . ?
C1' N1' 1.313(6) . ?
C1' N3' 1.340(5) . ?
Cl1 Zn1 2.2283(12) . ?
N1 Zn1 2.028(4) . ?
N1 N2 1.396(5) . ?
N1' Zn1 2.026(4) . ?
N1' N2' 1.388(5) . ?
O1 H1A 0.74(7) . ?
O1 C5 1.354(5) . ?
O1' H1'A 0.96(5) . ?
O1' C5' 1.363(5) . ?
Zn1 Cl2 2.2312(12) . ?
C2 H2 0.9500 . ?
C2 N2 1.307(6) . ?
C2 N3 1.365(5) . ?
C2' H2' 0.9500 . ?
C2' N2' 1.308(6) . ?
C2' N3' 1.368(6) . ?
O2 C6 1.364(5) . ?
O2 C10 1.435(5) . ?
O2' C6' 1.366(6) . ?
O2' C10' 1.430(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.441(6) . ?
C3 N4 1.288(6) . ?
C3' H3' 0.9500 . ?
C3' C4' 1.452(6) . ?
C3' N4' 1.284(6) . ?
N3 N4 1.378(5) . ?
N3' N4' 1.401(5) . ?
C4 C5 1.398(6) . ?
C4 C9 1.399(6) . ?
C4' C5' 1.402(6) . ?
C4' C9' 1.411(6) . ?
C5 C6 1.417(6) . ?
C5' C6' 1.396(6) . ?
C6 C7 1.374(7) . ?
C6' C7' 1.386(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.406(7) . ?
C7' H7' 0.9500 . ?
C7' C8' 1.405(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.383(6) . ?
C8' H8' 0.9500 . ?
C8' C9' 1.368(7) . ?
C9 H9 0.9500 . ?
C9' H9' 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C10' H10D 0.9800 . ?
C10' H10E 0.9800 . ?
C10' H10F 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 C1 H1 126.3 . . ?
N1 C1 N3 107.5(4) . . ?
N3 C1 H1 126.3 . . ?
N1' C1' H1' 125.5 . . ?
N1' C1' N3' 109.0(4) . . ?
N3' C1' H1' 125.5 . . ?
C1 N1 Zn1 132.9(3) . . ?
C1 N1 N2 109.9(3) . . ?
N2 N1 Zn1 117.0(3) . . ?
C1' N1' Zn1 134.0(3) . . ?
C1' N1' N2' 108.8(3) . . ?
N2' N1' Zn1 116.7(3) . . ?
C5 O1 H1A 112(6) . . ?
C5' O1' H1'A 101(3) . . ?
Cl1 Zn1 Cl2 112.39(5) . . ?
N1 Zn1 Cl1 106.80(11) . . ?
N1 Zn1 Cl2 112.38(11) . . ?
N1' Zn1 Cl1 113.02(11) . . ?
N1' Zn1 N1 104.12(15) . . ?
N1' Zn1 Cl2 107.89(11) . . ?
N2 C2 H2 124.5 . . ?
N2 C2 N3 111.0(4) . . ?
N3 C2 H2 124.5 . . ?
N2' C2' H2' 124.8 . . ?
N2' C2' N3' 110.3(4) . . ?
N3' C2' H2' 124.8 . . ?
C2 N2 N1 105.4(3) . . ?
C2' N2' N1' 105.7(3) . . ?
C6 O2 C10 116.9(4) . . ?
C6' O2' C10' 116.5(4) . . ?
C4 C3 H3 119.9 . . ?
N4 C3 H3 119.9 . . ?
N4 C3 C4 120.2(4) . . ?
C4' C3' H3' 120.3 . . ?
N4' C3' H3' 120.3 . . ?
N4' C3' C4' 119.5(4) . . ?
C1 N3 N4 132.2(4) . . ?
C2 N3 C1 106.1(4) . . ?
C2 N3 N4 121.5(4) . . ?
C1' N3' C2' 106.2(4) . . ?
C1' N3' N4' 133.9(4) . . ?
C2' N3' N4' 119.9(3) . . ?
C5 C4 C3 121.8(4) . . ?
C5 C4 C9 119.4(4) . . ?
C9 C4 C3 118.8(4) . . ?
C5' C4' C3' 122.3(4) . . ?
C5' C4' C9' 119.9(4) . . ?
C9' C4' C3' 117.7(4) . . ?
C3 N4 N3 120.1(4) . . ?
C3' N4' N3' 117.7(4) . . ?
O1 C5 C4 123.9(4) . . ?
O1 C5 C6 116.1(4) . . ?
C4 C5 C6 119.9(4) . . ?
O1' C5' C4' 123.1(4) . . ?
O1' C5' C6' 117.2(4) . . ?
C6' C5' C4' 119.7(4) . . ?
O2 C6 C5 114.1(4) . . ?
O2 C6 C7 126.1(4) . . ?
C7 C6 C5 119.8(4) . . ?
O2' C6' C5' 114.5(4) . . ?
O2' C6' C7' 125.8(4) . . ?
C7' C6' C5' 119.7(4) . . ?
C6 C7 H7 119.8 . . ?
C6 C7 C8 120.4(4) . . ?
C8 C7 H7 119.8 . . ?
C6' C7' H7' 119.8 . . ?
C6' C7' C8' 120.4(4) . . ?
C8' C7' H7' 119.8 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.0(4) . . ?
C9 C8 H8 120.0 . . ?
C7' C8' H8' 119.8 . . ?
C9' C8' C7' 120.3(4) . . ?
C9' C8' H8' 119.8 . . ?
C4 C9 H9 119.7 . . ?
C8 C9 C4 120.5(4) . . ?
C8 C9 H9 119.7 . . ?
C4' C9' H9' 120.1 . . ?
C8' C9' C4' 119.8(4) . . ?
C8' C9' H9' 120.1 . . ?
O2 C10 H10A 109.5 . . ?
O2 C10 H10B 109.5 . . ?
O2 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O2' C10' H10D 109.5 . . ?
O2' C10' H10E 109.5 . . ?
O2' C10' H10F 109.5 . . ?
H10D C10' H10E 109.5 . . ?
H10D C10' H10F 109.5 . . ?
H10E C10' H10F 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
C1 N1 N2 C2 0.5(5) . . . . ?
C1 N3 N4 C3 1.3(7) . . . . ?
C1' N1' N2' C2' -0.7(5) . . . . ?
C1' N3' N4' C3' -1.7(7) . . . . ?
N1 C1 N3 C2 0.0(5) . . . . ?
N1 C1 N3 N4 174.8(4) . . . . ?
N1' C1' N3' C2' -0.4(5) . . . . ?
N1' C1' N3' N4' 177.5(4) . . . . ?
O1 C5 C6 O2 0.4(6) . . . . ?
O1 C5 C6 C7 -179.8(4) . . . . ?
O1' C5' C6' O2' 1.6(6) . . . . ?
O1' C5' C6' C7' -178.7(4) . . . . ?
Zn1 N1 N2 C2 175.6(3) . . . . ?
Zn1 N1' N2' C2' 172.4(3) . . . . ?
C2 N3 N4 C3 175.4(4) . . . . ?
C2' N3' N4' C3' 175.9(4) . . . . ?
N2 C2 N3 C1 0.3(5) . . . . ?
N2 C2 N3 N4 -175.2(4) . . . . ?
N2' C2' N3' C1' 0.0(5) . . . . ?
N2' C2' N3' N4' -178.3(4) . . . . ?
O2 C6 C7 C8 -179.9(4) . . . . ?
O2' C6' C7' C8' 178.5(4) . . . . ?
C3 C4 C5 O1 0.3(7) . . . . ?
C3 C4 C5 C6 -179.3(4) . . . . ?
C3 C4 C9 C8 179.7(4) . . . . ?
C3' C4' C5' O1' -0.7(7) . . . . ?
C3' C4' C5' C6' 178.5(4) . . . . ?
C3' C4' C9' C8' -179.7(4) . . . . ?
N3 C1 N1 Zn1 -174.4(3) . . . . ?
N3 C1 N1 N2 -0.3(5) . . . . ?
N3 C2 N2 N1 -0.5(5) . . . . ?
N3' C1' N1' Zn1 -170.8(3) . . . . ?
N3' C1' N1' N2' 0.7(5) . . . . ?
N3' C2' N2' N1' 0.5(5) . . . . ?
C4 C3 N4 N3 -179.5(4) . . . . ?
C4 C5 C6 O2 180.0(4) . . . . ?
C4 C5 C6 C7 -0.2(7) . . . . ?
C4' C3' N4' N3' -179.6(4) . . . . ?
C4' C5' C6' O2' -177.6(4) . . . . ?
C4' C5' C6' C7' 2.1(7) . . . . ?
N4 C3 C4 C5 -1.9(7) . . . . ?
N4 C3 C4 C9 179.0(4) . . . . ?
N4' C3' C4' C5' 2.6(7) . . . . ?
N4' C3' C4' C9' -177.1(4) . . . . ?
C5 C4 C9 C8 0.6(7) . . . . ?
C5 C6 C7 C8 0.3(7) . . . . ?
C5' C4' C9' C8' 0.6(7) . . . . ?
C5' C6' C7' C8' -1.2(7) . . . . ?
C6 C7 C8 C9 0.0(7) . . . . ?
C6' C7' C8' C9' -0.1(7) . . . . ?
C7 C8 C9 C4 -0.5(7) . . . . ?
C7' C8' C9' C4' 0.4(7) . . . . ?
C9 C4 C5 O1 179.3(4) . . . . ?
C9 C4 C5 C6 -0.2(7) . . . . ?
C9' C4' C5' O1' 179.0(4) . . . . ?
C9' C4' C5' C6' -1.8(7) . . . . ?
C10 O2 C6 C5 -175.8(4) . . . . ?
C10 O2 C6 C7 4.4(7) . . . . ?
C10' O2' C6' C5' -177.8(4) . . . . ?
C10' O2' C6' C7' 2.5(7) . . . . ?

_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_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2490608'
loop_
_audit_author_name
_audit_author_address
'Aleksei Anisimov'
;A N Nesmeyanov Institute of Organoelement Compounds of Russian Academy of Sciences (INEOS RAS)
Russia
;
_audit_update_record             
;
2025-09-23 deposited with the CCDC.	2025-11-11 downloaded from the CCDC.
;
_audit_creation_date             2025-09-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H20 N10 O4 S2 Zn'
_chemical_formula_sum            'C22 H20 N10 O4 S2 Zn'
_chemical_formula_weight         617.97
_chemical_absolute_configuration ?
_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      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        C2
_space_group_name_Hall           'C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   26.234(6)
_cell_length_b                   6.6881(17)
_cell_length_c                   7.4495(19)
_cell_angle_alpha                90
_cell_angle_beta                 95.128(8)
_cell_angle_gamma                90
_cell_volume                     1301.8(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1073
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      20.06
_cell_measurement_theta_min      2.75
_shelx_estimated_absorpt_T_max   0.989
_shelx_estimated_absorpt_T_min   0.833
_exptl_absorpt_coefficient_mu    1.155
_exptl_absorpt_correction_T_max  0.4311
_exptl_absorpt_correction_T_min  0.3233
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0913 before and 0.0564 after correction.
The Ratio of minimum to maximum transmission is 0.7499.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'yellowish white'
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.164
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_av_unetI/netI     0.1170
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5371
_diffrn_reflns_point_group_measured_fraction_full 0.943
_diffrn_reflns_point_group_measured_fraction_max 0.910
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.267
_diffrn_reflns_theta_min         2.745
_diffrn_ambient_temperature      120.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.993
_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             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.692
_reflns_Friedel_fraction_full    0.883
_reflns_Friedel_fraction_max     0.813
_reflns_number_gt                1891
_reflns_number_total             2936
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.314
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.072
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.03(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.897
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2936
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_gt           0.0422
_refine_ls_restrained_S_all      0.897
_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)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0713
_refine_ls_wR_factor_ref         0.0789
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.97286
 0.02714
2.a Riding coordinates:
 C1(H1A), C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C10(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   difmap
_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 0.500000 0.13748(11) 0.500000 0.0273(3) Uani 1 2 d S T P . .
N1A N 0.48725(18) -0.0364(7) 0.2920(7) 0.0462(14) Uani 1 1 d . . . . .
S1A S 0.44219(5) -0.3767(3) 0.13487(17) 0.0412(4) Uani 1 1 d . . . . .
C1A C 0.46752(18) -0.1774(9) 0.2256(7) 0.0292(13) Uani 1 1 d . . . . .
O1 O 0.73413(14) 0.8861(6) 0.3751(5) 0.0276(10) Uani 1 1 d . . . . .
H1 H 0.718(2) 0.806(9) 0.402(8) 0.04(2) Uiso 1 1 d . . . . .
O2 O 0.78289(11) 1.1929(5) 0.2712(4) 0.0238(10) Uani 1 1 d . . . . .
N1 N 0.56119(15) 0.3044(6) 0.4744(5) 0.0226(10) Uani 1 1 d . . . . .
N2 N 0.60730(15) 0.2434(6) 0.5658(5) 0.0235(10) Uani 1 1 d . . . . .
N3 N 0.61895(16) 0.5256(6) 0.4238(5) 0.0218(10) Uani 1 1 d . . . . .
N4 N 0.64766(14) 0.6859(6) 0.3683(5) 0.0210(11) Uani 1 1 d . . . . .
C1 C 0.56888(19) 0.4722(8) 0.3928(7) 0.0249(13) Uani 1 1 d . . . . .
H1A H 0.542867 0.541677 0.318299 0.041(17) Uiso 1 1 d R . . . .
C2 C 0.64046(19) 0.3792(8) 0.5326(6) 0.0249(12) Uani 1 1 d . . . . .
H2 H 0.676463 0.387698 0.568615 0.029(14) Uiso 1 1 d R . . . .
C3 C 0.62457(18) 0.8252(7) 0.2739(6) 0.0226(12) Uani 1 1 d . . . . .
H3 H 0.588124 0.811436 0.252225 0.030(14) Uiso 1 1 d R . . . .
C4 C 0.65347(18) 0.9923(8) 0.2171(6) 0.0198(11) Uani 1 1 d . . . . .
C5 C 0.62861(16) 1.1379(10) 0.1013(5) 0.0244(10) Uani 1 1 d . . . . .
H5 H 0.592895 1.111581 0.071128 0.041(14) Uiso 1 1 d R . . . .
C6 C 0.6549(2) 1.2942(8) 0.0429(6) 0.0314(14) Uani 1 1 d . . . . .
H6 H 0.640341 1.398641 -0.033856 0.034(15) Uiso 1 1 d R . . . .
C7 C 0.70681(19) 1.3217(9) 0.0986(6) 0.0277(13) Uani 1 1 d . . . . .
H7 H 0.723784 1.442228 0.067029 0.024(14) Uiso 1 1 d R . . . .
C8 C 0.73186(17) 1.1840(7) 0.2109(6) 0.0210(13) Uani 1 1 d . . . . .
C9 C 0.70575(18) 1.0181(8) 0.2702(6) 0.0208(12) Uani 1 1 d . . . . .
C10 C 0.8099(2) 1.3687(9) 0.2259(7) 0.0381(15) Uani 1 1 d . . . . .
H10A H 0.844219 1.364893 0.282965 0.08(2) Uiso 1 1 d R . . . .
H10B H 0.792599 1.484393 0.266535 0.017(14) Uiso 1 1 d R . . . .
H10C H 0.810989 1.375403 0.097535 0.040(16) Uiso 1 1 d R . . . .


_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 N1A 1.942(5) 2_656 ?
Zn1 N1A 1.942(5) . ?
Zn1 N1 1.978(4) 2_656 ?
Zn1 N1 1.978(4) . ?
N1A C1A 1.164(6) . ?
S1A C1A 1.611(6) . ?
O1 H1 0.72(5) . ?
O1 C9 1.357(6) . ?
O2 C8 1.375(5) . ?
O2 C10 1.429(6) . ?
N1 N2 1.395(5) . ?
N1 C1 1.301(6) . ?
N2 C2 1.297(6) . ?
N3 N4 1.394(5) . ?
N3 C1 1.361(6) . ?
N3 C2 1.361(6) . ?
N4 C3 1.286(6) . ?
C1 H1A 0.9599 . ?
C2 H2 0.9601 . ?
C3 H3 0.9599 . ?
C3 C4 1.435(6) . ?
C4 C5 1.420(7) . ?
C4 C9 1.404(6) . ?
C5 H5 0.9601 . ?
C5 C6 1.345(7) . ?
C6 H6 0.9600 . ?
C6 C7 1.400(7) . ?
C7 H7 0.9600 . ?
C7 C8 1.372(6) . ?
C8 C9 1.396(6) . ?
C10 H10A 0.9601 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?

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
N1A Zn1 N1A 106.4(3) 2_656 . ?
N1A Zn1 N1 110.13(18) . . ?
N1A Zn1 N1 109.36(18) 2_656 . ?
N1A Zn1 N1 109.36(18) . 2_656 ?
N1A Zn1 N1 110.13(18) 2_656 2_656 ?
N1 Zn1 N1 111.3(2) . 2_656 ?
C1A N1A Zn1 149.5(5) . . ?
N1A C1A S1A 177.9(5) . . ?
C9 O1 H1 109(5) . . ?
C8 O2 C10 116.6(4) . . ?
N2 N1 Zn1 117.6(3) . . ?
C1 N1 Zn1 133.9(4) . . ?
C1 N1 N2 108.5(4) . . ?
C2 N2 N1 105.6(4) . . ?
C1 N3 N4 133.6(4) . . ?
C1 N3 C2 104.8(4) . . ?
C2 N3 N4 121.6(4) . . ?
C3 N4 N3 118.6(4) . . ?
N1 C1 N3 109.5(5) . . ?
N1 C1 H1A 123.8 . . ?
N3 C1 H1A 126.7 . . ?
N2 C2 N3 111.6(4) . . ?
N2 C2 H2 130.4 . . ?
N3 C2 H2 118.0 . . ?
N4 C3 H3 115.8 . . ?
N4 C3 C4 119.4(4) . . ?
C4 C3 H3 124.7 . . ?
C5 C4 C3 119.2(5) . . ?
C9 C4 C3 122.7(4) . . ?
C9 C4 C5 118.1(5) . . ?
C4 C5 H5 113.7 . . ?
C6 C5 C4 120.6(4) . . ?
C6 C5 H5 125.7 . . ?
C5 C6 H6 124.8 . . ?
C5 C6 C7 121.3(5) . . ?
C7 C6 H6 113.9 . . ?
C6 C7 H7 119.9 . . ?
C8 C7 C6 119.5(5) . . ?
C8 C7 H7 120.4 . . ?
O2 C8 C9 115.0(4) . . ?
C7 C8 O2 124.7(5) . . ?
C7 C8 C9 120.3(5) . . ?
O1 C9 C4 123.7(5) . . ?
O1 C9 C8 116.1(4) . . ?
C8 C9 C4 120.2(4) . . ?
O2 C10 H10A 109.8 . . ?
O2 C10 H10B 109.2 . . ?
O2 C10 H10C 109.4 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 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
Zn1 N1 N2 C2 -177.9(3) . . . . ?
Zn1 N1 C1 N3 177.9(3) . . . . ?
O2 C8 C9 O1 -1.5(6) . . . . ?
O2 C8 C9 C4 -179.8(4) . . . . ?
N1 N2 C2 N3 -0.3(5) . . . . ?
N2 N1 C1 N3 0.9(5) . . . . ?
N3 N4 C3 C4 179.4(4) . . . . ?
N4 N3 C1 N1 178.9(4) . . . . ?
N4 N3 C2 N2 -179.1(4) . . . . ?
N4 C3 C4 C5 175.1(4) . . . . ?
N4 C3 C4 C9 -4.4(7) . . . . ?
C1 N1 N2 C2 -0.3(5) . . . . ?
C1 N3 N4 C3 4.0(8) . . . . ?
C1 N3 C2 N2 0.9(5) . . . . ?
C2 N3 N4 C3 -176.1(4) . . . . ?
C2 N3 C1 N1 -1.1(5) . . . . ?
C3 C4 C5 C6 -178.8(5) . . . . ?
C3 C4 C9 O1 2.0(7) . . . . ?
C3 C4 C9 C8 -179.8(4) . . . . ?
C4 C5 C6 C7 -2.0(8) . . . . ?
C5 C4 C9 O1 -177.6(5) . . . . ?
C5 C4 C9 C8 0.6(7) . . . . ?
C5 C6 C7 C8 1.8(8) . . . . ?
C6 C7 C8 O2 178.6(4) . . . . ?
C6 C7 C8 C9 -0.3(7) . . . . ?
C7 C8 C9 O1 177.5(4) . . . . ?
C7 C8 C9 C4 -0.8(7) . . . . ?
C9 C4 C5 C6 0.9(7) . . . . ?
C10 O2 C8 C7 6.1(7) . . . . ?
C10 O2 C8 C9 -174.9(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.97286
2 0.02714

