# Supplementary Information (SI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_YO99
_database_code_depnum_ccdc_archive 'CCDC 2417282'
loop_
_audit_author_name
_audit_author_address
'Magali Allain'
;University of Angers
France
;
_audit_update_record             
;
2025-05-12 deposited with the CCDC.	2025-05-15 downloaded from the CCDC.
;

_audit_creation_date             2025-05-07T17:58:00-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C42 H30 N10 S2 Zn, 2(Cl O4), C H2 Cl2, C H4 O'
_chemical_formula_sum            'C44 H36 Cl4 N10 O9 S2 Zn'
_chemical_formula_weight         1120.12

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.3088(3)
_cell_length_b                   14.6201(3)
_cell_length_c                   14.6236(3)
_cell_angle_alpha                71.154(2)
_cell_angle_beta                 76.115(2)
_cell_angle_gamma                64.496(2)
_cell_volume                     2413.44(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    200.00(10)
_cell_measurement_reflns_used    26070
_cell_measurement_theta_min      3.141
_cell_measurement_theta_max      76.087

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.383
_exptl_crystal_size_mid          0.168
_exptl_crystal_size_min          0.119
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_F_000             1144

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    4.113
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.42.102a (Rigaku Oxford Diffraction, 2023)
        Empirical absorption correction using spherical harmonics,
        implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.30953
_exptl_absorpt_correction_T_max  1

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      200.00(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  mirror
_diffrn_detector_area_resol_mean 5.199
_diffrn_measurement_device_type  'SuperNova, Single source at offset, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_number            44155
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.216
_diffrn_reflns_theta_max         76.148
_diffrn_reflns_theta_full        69
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.964
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.964
_reflns_Friedel_coverage         0
_reflns_number_total             9750
_reflns_number_gt                9032
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2019)'
_computing_molecular_graphics    'DIAMOND 3.2k (Crystal Impact GbR, 2014)'
_computing_publication_material  'WinGX publication routines (Farrugia, V2021)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2019/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0728P)²+1.4622P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         9750
_refine_ls_number_parameters     669
_refine_ls_number_restraints     135
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0466
_refine_ls_wR_factor_ref         0.1325
_refine_ls_wR_factor_gt          0.1296
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.65
_refine_diff_density_min         -0.543
_refine_diff_density_rms         0.058

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.9566(2) 0.12305(19) 0.57551(18) 0.0490(5) Uani 1 1 d . . . . .
C2 C 1.0225(3) 0.0728(2) 0.6516(2) 0.0596(7) Uani 1 1 d . . . . .
H2 H 0.989193 0.071551 0.716924 0.072 Uiso 1 1 calc R U . . .
C3 C 1.1365(3) 0.0248(2) 0.6307(2) 0.0642(7) Uani 1 1 d . . . . .
H3 H 1.18234 -0.009802 0.682116 0.077 Uiso 1 1 calc R U . . .
C4 C 1.1858(3) 0.0264(2) 0.5350(2) 0.0650(7) Uani 1 1 d . . . . .
H4 H 1.264926 -0.006468 0.521949 0.078 Uiso 1 1 calc R U . . .
C5 C 1.1219(3) 0.0745(2) 0.4596(2) 0.0577(6) Uani 1 1 d . . . . .
H5 H 1.156344 0.074441 0.394645 0.069 Uiso 1 1 calc R U . . .
C6 C 1.0047(2) 0.12406(19) 0.47857(18) 0.0481(5) Uani 1 1 d . . . . .
C7 C 0.9212(2) 0.17747(19) 0.41128(16) 0.0450(5) Uani 1 1 d . U . . .
H7 H 0.938563 0.184836 0.343021 0.054 Uiso 1 1 calc R U . . .
C8 C 0.8169(2) 0.2154(2) 0.45560(19) 0.0523(6) Uani 1 1 d . U . . .
C9 C 0.7163(2) 0.2714(2) 0.40592(19) 0.0544(6) Uani 1 1 d . . . . .
H9 H 0.726403 0.276707 0.33812 0.065 Uiso 1 1 calc R U . . .
C10 C 0.6132(2) 0.3154(2) 0.44508(19) 0.0534(6) Uani 1 1 d . . . . .
H10 H 0.601297 0.310859 0.512834 0.064 Uiso 1 1 calc R U . . .
C11 C 0.5143(2) 0.37147(18) 0.39069(18) 0.0483(5) Uani 1 1 d . . . . .
C12 C 0.5204(2) 0.37169(18) 0.29310(19) 0.0474(5) Uani 1 1 d . . . . .
H12 H 0.588922 0.334778 0.259083 0.057 Uiso 1 1 calc R U . . .
C13 C 0.4238(2) 0.42707(16) 0.24860(16) 0.0414(5) Uani 1 1 d . . . . .
C14 C 0.4126(2) 0.42543(19) 0.43743(18) 0.0494(5) Uani 1 1 d . . . . .
H14 H 0.405732 0.425509 0.503587 0.059 Uiso 1 1 calc R U . . .
C15 C 0.3215(2) 0.47908(17) 0.38584(16) 0.0444(5) Uani 1 1 d . . . . .
C16 C 0.4901(2) 0.37670(19) 0.08965(18) 0.0483(5) Uani 1 1 d . . . . .
H16 H 0.562815 0.32493 0.100949 0.058 Uiso 1 1 calc R U . . .
C17 C 0.4407(2) 0.4084(2) 0.00806(19) 0.0535(6) Uani 1 1 d . . . . .
H17 H 0.471705 0.383453 -0.04907 0.064 Uiso 1 1 calc R U . . .
C18 C 0.3341(2) 0.48568(19) 0.02478(18) 0.0498(6) Uani 1 1 d . . . . .
H18 H 0.280636 0.522357 -0.020579 0.06 Uiso 1 1 calc R U . . .
C19 C 0.1731(3) 0.5483(2) 0.51727(19) 0.0575(7) Uani 1 1 d . . . . .
H19 H 0.214773 0.519528 0.571257 0.069 Uiso 1 1 calc R U . . .
C20 C 0.0630(3) 0.6086(3) 0.5174(2) 0.0669(8) Uani 1 1 d . . . . .
H20 H 0.011763 0.631013 0.570915 0.08 Uiso 1 1 calc R U . . .
C21 C 0.0399(3) 0.6314(2) 0.4226(2) 0.0645(8) Uani 1 1 d . . . . .
H21 H -0.031962 0.673123 0.401237 0.077 Uiso 1 1 calc R U . . .
C22 C -0.6532(2) 1.1658(2) 0.0731(2) 0.0583(7) Uani 1 1 d . . . . .
C23 C -0.7311(2) 1.2614(3) 0.0287(3) 0.0702(9) Uani 1 1 d . . . . .
H23 H -0.708613 1.31473 -0.015908 0.084 Uiso 1 1 calc R U . . .
C24 C -0.8435(3) 1.2750(3) 0.0528(3) 0.0829(12) Uani 1 1 d . . . . .
H24 H -0.898986 1.339302 0.02396 0.099 Uiso 1 1 calc R U . . .
C25 C -0.8765(2) 1.1977(4) 0.1175(3) 0.0842(13) Uani 1 1 d . . . . .
H25 H -0.9539 1.20955 0.132004 0.101 Uiso 1 1 calc R U . . .
C26 C -0.7992(2) 1.1040(3) 0.1613(3) 0.0782(11) Uani 1 1 d . . . . .
H26 H -0.822985 1.051749 0.206485 0.094 Uiso 1 1 calc R U . . .
C27 C -0.6842(2) 1.0859(2) 0.1389(3) 0.0615(8) Uani 1 1 d . . . . .
C28 C -0.5892(2) 0.9945(2) 0.1723(3) 0.0607(7) Uani 1 1 d . . . . .
H28 H -0.594649 0.932639 0.217064 0.073 Uiso 1 1 calc R U . . .
C29 C -0.4900(2) 1.0054(2) 0.1331(2) 0.0536(6) Uani 1 1 d . . . . .
C30 C -0.3802(2) 0.9254(2) 0.1501(2) 0.0512(6) Uani 1 1 d . . . . .
H30 H -0.376474 0.856096 0.180672 0.061 Uiso 1 1 calc R U . . .
C31 C -0.28351(19) 0.93888(18) 0.1270(2) 0.0459(5) Uani 1 1 d . . . . .
H31 H -0.286016 1.008016 0.09832 0.055 Uiso 1 1 calc R U . . .
C32 C -0.17376(18) 0.85419(17) 0.14308(17) 0.0391(4) Uani 1 1 d . . . . .
C33 C -0.07999(17) 0.87829(16) 0.13232(15) 0.0355(4) Uani 1 1 d . . . . .
H33 H -0.086516 0.948919 0.115067 0.043 Uiso 1 1 calc R U . . .
C34 C 0.02236(17) 0.79646(15) 0.14751(14) 0.0326(4) Uani 1 1 d . . . . .
C35 C -0.15929(19) 0.74813(18) 0.16828(18) 0.0437(5) Uani 1 1 d . . . . .
H35 H -0.221025 0.72864 0.176553 0.052 Uiso 1 1 calc R U . . .
C36 C -0.05341(19) 0.67417(16) 0.18042(15) 0.0390(5) Uani 1 1 d . . . . .
C37 C 0.14553(19) 0.89738(18) 0.10910(17) 0.0406(5) Uani 1 1 d . . . . .
H37 H 0.094607 0.966868 0.085665 0.049 Uiso 1 1 calc R U . . .
C38 C 0.2563(2) 0.8663(2) 0.1163(2) 0.0499(6) Uani 1 1 d . . . . .
H38 H 0.298151 0.909348 0.09911 0.06 Uiso 1 1 calc R U . . .
C39 C 0.2952(2) 0.7587(2) 0.1541(2) 0.0519(6) Uani 1 1 d . . . . .
H39 H 0.370272 0.715747 0.167112 0.062 Uiso 1 1 calc R U . . .
C40 C -0.0925(3) 0.5140(2) 0.2056(2) 0.0560(7) Uani 1 1 d . . . . .
H40 H -0.170049 0.544352 0.198263 0.067 Uiso 1 1 calc R U . . .
C41 C -0.0250(3) 0.4104(2) 0.2212(2) 0.0663(8) Uani 1 1 d . . . . .
H41 H -0.045946 0.35398 0.227599 0.08 Uiso 1 1 calc R U . . .
C42 C 0.0801(3) 0.4042(2) 0.2259(2) 0.0609(7) Uani 1 1 d . . . . .
H42 H 0.144325 0.340726 0.235865 0.073 Uiso 1 1 calc R U . . .
Cl1 Cl 0.17547(5) 0.79628(4) 0.88178(4) 0.04465(14) Uani 1 1 d D . . . .
Cl2A Cl 0.5839(2) 0.62744(19) 0.25976(19) 0.0383(4) Uani 0.602(5) 1 d D . P A 3
Cl2B Cl 0.5657(5) 0.6468(5) 0.2779(4) 0.0703(14) Uani 0.398(5) 1 d D . P A 4
N1 N 0.1311(2) 0.58733(18) 0.36599(15) 0.0556(5) Uani 1 1 d . . . . .
N2 N 0.21384(19) 0.53600(16) 0.42486(14) 0.0489(5) Uani 1 1 d . . . . .
N3 N 0.32639(17) 0.48077(14) 0.29278(13) 0.0415(4) Uani 1 1 d . . . . .
N4 N 0.41613(16) 0.43278(14) 0.15234(14) 0.0421(4) Uani 1 1 d . . . . .
N5 N 0.31910(17) 0.49996(15) 0.11236(14) 0.0446(4) Uani 1 1 d . . . . .
N6 N 0.08079(19) 0.49825(15) 0.21478(15) 0.0482(5) Uani 1 1 d . . . . .
N7 N -0.02728(18) 0.56530(15) 0.20254(15) 0.0456(4) Uani 1 1 d . . . . .
N8 N 0.03591(15) 0.69644(13) 0.17090(12) 0.0353(4) Uani 1 1 d . . . . .
N9 N 0.12212(14) 0.80973(13) 0.14188(13) 0.0341(3) Uani 1 1 d . . . . .
N10 N 0.21521(16) 0.72325(14) 0.16977(14) 0.0423(4) Uani 1 1 d . . . . .
O1A O 0.0803(9) 0.8845(7) 0.9019(9) 0.059(2) Uani 0.674(15) 1 d D U P B 1
O2A O 0.1679(8) 0.7598(9) 0.8098(7) 0.110(3) Uani 0.674(15) 1 d D U P B 1
O3A O 0.2688(3) 0.8284(4) 0.8304(6) 0.0871(19) Uani 0.674(15) 1 d D U P B 1
O4A O 0.2091(8) 0.7249(4) 0.9688(3) 0.094(3) Uani 0.674(15) 1 d D U P B 1
O4B O 0.1402(13) 0.7197(7) 0.9656(6) 0.086(3) Uani 0.326(15) 1 d D U P B 2
O3B O 0.2688(8) 0.8010(13) 0.9009(19) 0.123(6) Uani 0.326(15) 1 d D U P B 2
O2B O 0.1567(9) 0.7419(13) 0.8270(12) 0.070(4) Uani 0.326(15) 1 d D U P B 2
O1B O 0.083(2) 0.8926(17) 0.874(2) 0.083(8) Uani 0.326(15) 1 d D U P B 2
O5A O 0.6598(3) 0.6378(4) 0.3081(3) 0.0639(11) Uani 0.602(5) 1 d D U P A 3
O6A O 0.4927(4) 0.6136(5) 0.3267(3) 0.0773(15) Uani 0.602(5) 1 d D U P A 3
O7A O 0.5459(5) 0.7203(4) 0.1845(4) 0.0836(15) Uani 0.602(5) 1 d D U P A 3
O8A O 0.6423(4) 0.5428(4) 0.2136(4) 0.0935(16) Uani 0.602(5) 1 d D U P A 3
O5B O 0.6505(7) 0.5557(10) 0.3284(6) 0.128(4) Uani 0.398(5) 1 d D U P A 4
O6B O 0.6137(9) 0.6693(8) 0.1768(5) 0.116(3) Uani 0.398(5) 1 d D U P A 4
O7B O 0.4952(13) 0.6016(10) 0.2710(15) 0.188(6) Uani 0.398(5) 1 d D U P A 4
O8B O 0.5026(14) 0.7403(9) 0.3016(9) 0.198(6) Uani 0.398(5) 1 d D U P A 4
S1 S 0.81221(6) 0.18884(6) 0.58227(5) 0.05669(17) Uani 1 1 d . . . . .
S2 S -0.50816(5) 1.12839(6) 0.05429(6) 0.05743(17) Uani 1 1 d . . . . .
Zn1 Zn 0.18988(3) 0.57795(2) 0.21242(2) 0.04428(10) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 C2 1.389(4) . ?
C1 C6 1.407(4) . ?
C1 S1 1.734(3) . ?
C2 C3 1.374(4) . ?
C2 H2 0.95 . ?
C3 C4 1.393(5) . ?
C3 H3 0.95 . ?
C4 C5 1.367(4) . ?
C4 H4 0.95 . ?
C5 C6 1.409(4) . ?
C5 H5 0.95 . ?
C6 C7 1.447(3) . ?
C7 C8 1.338(4) . ?
C7 H7 0.95 . ?
C8 C9 1.460(4) . ?
C8 S1 1.757(3) . ?
C9 C10 1.313(4) . ?
C9 H9 0.95 . ?
C10 C11 1.479(4) . ?
C10 H10 0.95 . ?
C11 C14 1.381(4) . ?
C11 C12 1.409(4) . ?
C12 C13 1.377(3) . ?
C12 H12 0.95 . ?
C13 N3 1.328(3) . ?
C13 N4 1.409(3) . ?
C14 C15 1.376(4) . ?
C14 H14 0.95 . ?
C15 N3 1.339(3) . ?
C15 N2 1.399(3) . ?
C16 C17 1.352(4) . ?
C16 N4 1.356(3) . ?
C16 H16 0.95 . ?
C17 C18 1.407(3) . ?
C17 H17 0.95 . ?
C18 N5 1.318(3) . ?
C18 H18 0.95 . ?
C19 C20 1.346(4) . ?
C19 N2 1.369(3) . ?
C19 H19 0.95 . ?
C20 C21 1.395(4) . ?
C20 H20 0.95 . ?
C21 N1 1.327(3) . ?
C21 H21 0.95 . ?
C22 C23 1.393(5) . ?
C22 C27 1.400(5) . ?
C22 S2 1.742(3) . ?
C23 C24 1.392(5) . ?
C23 H23 0.95 . ?
C24 C25 1.379(6) . ?
C24 H24 0.95 . ?
C25 C26 1.371(6) . ?
C25 H25 0.95 . ?
C26 C27 1.409(4) . ?
C26 H26 0.95 . ?
C27 C28 1.429(4) . ?
C28 C29 1.363(4) . ?
C28 H28 0.95 . ?
C29 C30 1.442(4) . ?
C29 S2 1.743(3) . ?
C30 C31 1.333(3) . ?
C30 H30 0.95 . ?
C31 C32 1.463(3) . ?
C31 H31 0.95 . ?
C32 C33 1.398(3) . ?
C32 C35 1.409(3) . ?
C33 C34 1.381(3) . ?
C33 H33 0.95 . ?
C34 N8 1.329(3) . ?
C34 N9 1.402(3) . ?
C35 C36 1.368(3) . ?
C35 H35 0.95 . ?
C36 N8 1.328(3) . ?
C36 N7 1.416(3) . ?
C37 N9 1.358(3) . ?
C37 C38 1.363(3) . ?
C37 H37 0.95 . ?
C38 C39 1.387(4) . ?
C38 H38 0.95 . ?
C39 N10 1.317(3) . ?
C39 H39 0.95 . ?
C40 N7 1.355(3) . ?
C40 C41 1.363(4) . ?
C40 H40 0.95 . ?
C41 C42 1.379(5) . ?
C41 H41 0.95 . ?
C42 N6 1.334(3) . ?
C42 H42 0.95 . ?
Cl1 O2A 1.364(7) . ?
Cl1 O3B 1.371(9) . ?
Cl1 O4A 1.386(4) . ?
Cl1 O1B 1.409(13) . ?
Cl1 O1A 1.419(6) . ?
Cl1 O2B 1.419(10) . ?
Cl1 O3A 1.468(4) . ?
Cl1 O4B 1.506(9) . ?
Cl2A O6A 1.409(4) . ?
Cl2A O7A 1.421(4) . ?
Cl2A O8A 1.432(5) . ?
Cl2A O5A 1.444(4) . ?
Cl2B O8B 1.369(10) . ?
Cl2B O7B 1.396(10) . ?
Cl2B O5B 1.436(9) . ?
Cl2B O6B 1.453(8) . ?
N1 N2 1.357(3) . ?
N1 Zn1 2.222(2) . ?
N3 Zn1 2.1032(19) . ?
N4 N5 1.369(3) . ?
N5 Zn1 2.1401(18) . ?
N6 N7 1.363(3) . ?
N6 Zn1 2.208(2) . ?
N8 Zn1 2.1046(18) . ?
N9 N10 1.364(2) . ?
N10 Zn1 2.162(2) . ?

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
C2 C1 C6 121.1(3) . . ?
C2 C1 S1 127.9(2) . . ?
C6 C1 S1 111.00(19) . . ?
C3 C2 C1 118.9(3) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C2 C3 C4 120.8(3) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C5 C4 C3 120.9(3) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C4 C5 C6 119.7(3) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C1 C6 C5 118.6(2) . . ?
C1 C6 C7 112.2(2) . . ?
C5 C6 C7 129.2(2) . . ?
C8 C7 C6 112.7(2) . . ?
C8 C7 H7 123.7 . . ?
C6 C7 H7 123.7 . . ?
C7 C8 C9 124.6(2) . . ?
C7 C8 S1 112.87(19) . . ?
C9 C8 S1 122.6(2) . . ?
C10 C9 C8 126.9(3) . . ?
C10 C9 H9 116.6 . . ?
C8 C9 H9 116.6 . . ?
C9 C10 C11 124.3(2) . . ?
C9 C10 H10 117.8 . . ?
C11 C10 H10 117.8 . . ?
C14 C11 C12 119.0(2) . . ?
C14 C11 C10 118.7(2) . . ?
C12 C11 C10 122.3(2) . . ?
C13 C12 C11 117.9(2) . . ?
C13 C12 H12 121 . . ?
C11 C12 H12 121 . . ?
N3 C13 C12 123.2(2) . . ?
N3 C13 N4 112.3(2) . . ?
C12 C13 N4 124.5(2) . . ?
C15 C14 C11 118.4(2) . . ?
C15 C14 H14 120.8 . . ?
C11 C14 H14 120.8 . . ?
N3 C15 C14 123.2(2) . . ?
N3 C15 N2 112.8(2) . . ?
C14 C15 N2 124.0(2) . . ?
C17 C16 N4 107.1(2) . . ?
C17 C16 H16 126.5 . . ?
N4 C16 H16 126.5 . . ?
C16 C17 C18 106.2(2) . . ?
C16 C17 H17 126.9 . . ?
C18 C17 H17 126.9 . . ?
N5 C18 C17 110.3(2) . . ?
N5 C18 H18 124.8 . . ?
C17 C18 H18 124.8 . . ?
C20 C19 N2 107.2(3) . . ?
C20 C19 H19 126.4 . . ?
N2 C19 H19 126.4 . . ?
C19 C20 C21 105.7(2) . . ?
C19 C20 H20 127.2 . . ?
C21 C20 H20 127.2 . . ?
N1 C21 C20 111.4(3) . . ?
N1 C21 H21 124.3 . . ?
C20 C21 H21 124.3 . . ?
C23 C22 C27 122.6(3) . . ?
C23 C22 S2 125.9(3) . . ?
C27 C22 S2 111.4(2) . . ?
C24 C23 C22 116.8(4) . . ?
C24 C23 H23 121.6 . . ?
C22 C23 H23 121.6 . . ?
C25 C24 C23 121.7(4) . . ?
C25 C24 H24 119.1 . . ?
C23 C24 H24 119.1 . . ?
C26 C25 C24 121.0(3) . . ?
C26 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
C25 C26 C27 119.5(4) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 H26 120.2 . . ?
C22 C27 C26 118.2(3) . . ?
C22 C27 C28 112.1(2) . . ?
C26 C27 C28 129.6(3) . . ?
C29 C28 C27 112.9(3) . . ?
C29 C28 H28 123.6 . . ?
C27 C28 H28 123.6 . . ?
C28 C29 C30 125.5(3) . . ?
C28 C29 S2 112.5(2) . . ?
C30 C29 S2 121.92(19) . . ?
C31 C30 C29 126.5(2) . . ?
C31 C30 H30 116.8 . . ?
C29 C30 H30 116.8 . . ?
C30 C31 C32 124.3(2) . . ?
C30 C31 H31 117.9 . . ?
C32 C31 H31 117.9 . . ?
C33 C32 C35 118.6(2) . . ?
C33 C32 C31 119.60(19) . . ?
C35 C32 C31 121.8(2) . . ?
C34 C33 C32 118.08(19) . . ?
C34 C33 H33 121 . . ?
C32 C33 H33 121 . . ?
N8 C34 C33 123.19(19) . . ?
N8 C34 N9 112.98(18) . . ?
C33 C34 N9 123.83(18) . . ?
C36 C35 C32 117.8(2) . . ?
C36 C35 H35 121.1 . . ?
C32 C35 H35 121.1 . . ?
N8 C36 C35 123.92(19) . . ?
N8 C36 N7 112.8(2) . . ?
C35 C36 N7 123.2(2) . . ?
N9 C37 C38 106.7(2) . . ?
N9 C37 H37 126.7 . . ?
C38 C37 H37 126.7 . . ?
C37 C38 C39 105.7(2) . . ?
C37 C38 H38 127.2 . . ?
C39 C38 H38 127.2 . . ?
N10 C39 C38 111.7(2) . . ?
N10 C39 H39 124.2 . . ?
C38 C39 H39 124.2 . . ?
N7 C40 C41 106.6(3) . . ?
N7 C40 H40 126.7 . . ?
C41 C40 H40 126.7 . . ?
C40 C41 C42 105.8(2) . . ?
C40 C41 H41 127.1 . . ?
C42 C41 H41 127.1 . . ?
N6 C42 C41 111.9(3) . . ?
N6 C42 H42 124.1 . . ?
C41 C42 H42 124.1 . . ?
O2A Cl1 O4A 118.2(6) . . ?
O3B Cl1 O1B 112.6(17) . . ?
O2A Cl1 O1A 114.8(7) . . ?
O4A Cl1 O1A 109.1(5) . . ?
O3B Cl1 O2B 134.7(8) . . ?
O1B Cl1 O2B 105.7(15) . . ?
O2A Cl1 O3A 96.2(7) . . ?
O4A Cl1 O3A 107.5(4) . . ?
O1A Cl1 O3A 109.8(7) . . ?
O3B Cl1 O4B 108.9(9) . . ?
O1B Cl1 O4B 105.8(14) . . ?
O2B Cl1 O4B 81.9(10) . . ?
O6A Cl2A O7A 110.4(4) . . ?
O6A Cl2A O8A 111.6(3) . . ?
O7A Cl2A O8A 106.7(4) . . ?
O6A Cl2A O5A 110.1(3) . . ?
O7A Cl2A O5A 107.7(3) . . ?
O8A Cl2A O5A 110.2(3) . . ?
O8B Cl2B O7B 109.5(12) . . ?
O8B Cl2B O5B 129.3(10) . . ?
O7B Cl2B O5B 99.9(9) . . ?
O8B Cl2B O6B 107.8(8) . . ?
O7B Cl2B O6B 100.2(11) . . ?
O5B Cl2B O6B 106.4(7) . . ?
C21 N1 N2 104.9(2) . . ?
C21 N1 Zn1 141.3(2) . . ?
N2 N1 Zn1 113.71(16) . . ?
N1 N2 C19 110.8(2) . . ?
N1 N2 C15 118.46(19) . . ?
C19 N2 C15 130.7(2) . . ?
C13 N3 C15 118.3(2) . . ?
C13 N3 Zn1 119.77(15) . . ?
C15 N3 Zn1 121.63(16) . . ?
C16 N4 N5 110.8(2) . . ?
C16 N4 C13 130.1(2) . . ?
N5 N4 C13 119.03(18) . . ?
C18 N5 N4 105.70(19) . . ?
C18 N5 Zn1 140.43(18) . . ?
N4 N5 Zn1 113.34(14) . . ?
C42 N6 N7 104.0(2) . . ?
C42 N6 Zn1 142.9(2) . . ?
N7 N6 Zn1 113.04(13) . . ?
C40 N7 N6 111.7(2) . . ?
C40 N7 C36 129.6(2) . . ?
N6 N7 C36 118.4(2) . . ?
C36 N8 C34 118.39(18) . . ?
C36 N8 Zn1 120.88(14) . . ?
C34 N8 Zn1 120.07(14) . . ?
C37 N9 N10 110.98(18) . . ?
C37 N9 C34 130.52(18) . . ?
N10 N9 C34 118.46(17) . . ?
C39 N10 N9 105.02(19) . . ?
C39 N10 Zn1 140.93(16) . . ?
N9 N10 Zn1 113.81(14) . . ?
C1 S1 C8 91.25(13) . . ?
C22 S2 C29 91.03(14) . . ?
N3 Zn1 N8 161.40(7) . . ?
N3 Zn1 N5 74.98(7) . . ?
N8 Zn1 N5 122.93(7) . . ?
N3 Zn1 N10 99.71(7) . . ?
N8 Zn1 N10 74.23(7) . . ?
N5 Zn1 N10 98.35(8) . . ?
N3 Zn1 N6 113.04(8) . . ?
N8 Zn1 N6 73.46(7) . . ?
N5 Zn1 N6 93.72(8) . . ?
N10 Zn1 N6 147.04(7) . . ?
N3 Zn1 N1 72.71(8) . . ?
N8 Zn1 N1 89.86(7) . . ?
N5 Zn1 N1 147.09(8) . . ?
N10 Zn1 N1 93.06(8) . . ?
N6 Zn1 N1 93.19(9) . . ?

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
C6 C1 C2 C3 1.0(4) . . . . ?
S1 C1 C2 C3 -180.0(2) . . . . ?
C1 C2 C3 C4 0.0(5) . . . . ?
C2 C3 C4 C5 -0.8(5) . . . . ?
C3 C4 C5 C6 0.6(5) . . . . ?
C2 C1 C6 C5 -1.1(4) . . . . ?
S1 C1 C6 C5 179.6(2) . . . . ?
C2 C1 C6 C7 178.1(2) . . . . ?
S1 C1 C6 C7 -1.1(3) . . . . ?
C4 C5 C6 C1 0.4(4) . . . . ?
C4 C5 C6 C7 -178.7(3) . . . . ?
C1 C6 C7 C8 0.8(3) . . . . ?
C5 C6 C7 C8 179.9(3) . . . . ?
C6 C7 C8 C9 -179.1(2) . . . . ?
C6 C7 C8 S1 -0.1(3) . . . . ?
C7 C8 C9 C10 -175.7(3) . . . . ?
S1 C8 C9 C10 5.4(4) . . . . ?
C8 C9 C10 C11 179.9(3) . . . . ?
C9 C10 C11 C14 -172.0(3) . . . . ?
C9 C10 C11 C12 8.0(4) . . . . ?
C14 C11 C12 C13 0.6(3) . . . . ?
C10 C11 C12 C13 -179.4(2) . . . . ?
C11 C12 C13 N3 0.8(4) . . . . ?
C11 C12 C13 N4 -178.6(2) . . . . ?
C12 C11 C14 C15 -1.2(4) . . . . ?
C10 C11 C14 C15 178.8(2) . . . . ?
C11 C14 C15 N3 0.6(4) . . . . ?
C11 C14 C15 N2 179.5(2) . . . . ?
N4 C16 C17 C18 0.0(3) . . . . ?
C16 C17 C18 N5 -0.3(3) . . . . ?
N2 C19 C20 C21 0.1(4) . . . . ?
C19 C20 C21 N1 0.1(4) . . . . ?
C27 C22 C23 C24 0.2(4) . . . . ?
S2 C22 C23 C24 179.0(2) . . . . ?
C22 C23 C24 C25 0.0(5) . . . . ?
C23 C24 C25 C26 0.4(5) . . . . ?
C24 C25 C26 C27 -0.9(5) . . . . ?
C23 C22 C27 C26 -0.6(4) . . . . ?
S2 C22 C27 C26 -179.7(2) . . . . ?
C23 C22 C27 C28 178.3(3) . . . . ?
S2 C22 C27 C28 -0.8(3) . . . . ?
C25 C26 C27 C22 1.0(4) . . . . ?
C25 C26 C27 C28 -177.7(3) . . . . ?
C22 C27 C28 C29 0.2(3) . . . . ?
C26 C27 C28 C29 178.9(3) . . . . ?
C27 C28 C29 C30 -177.4(3) . . . . ?
C27 C28 C29 S2 0.5(3) . . . . ?
C28 C29 C30 C31 -167.3(3) . . . . ?
S2 C29 C30 C31 14.9(4) . . . . ?
C29 C30 C31 C32 -178.0(3) . . . . ?
C30 C31 C32 C33 -168.9(3) . . . . ?
C30 C31 C32 C35 11.8(4) . . . . ?
C35 C32 C33 C34 -0.3(3) . . . . ?
C31 C32 C33 C34 -179.7(2) . . . . ?
C32 C33 C34 N8 0.6(3) . . . . ?
C32 C33 C34 N9 -178.07(19) . . . . ?
C33 C32 C35 C36 -0.3(3) . . . . ?
C31 C32 C35 C36 179.0(2) . . . . ?
C32 C35 C36 N8 0.7(4) . . . . ?
C32 C35 C36 N7 -177.8(2) . . . . ?
N9 C37 C38 C39 0.0(3) . . . . ?
C37 C38 C39 N10 0.1(3) . . . . ?
N7 C40 C41 C42 -0.6(3) . . . . ?
C40 C41 C42 N6 0.5(3) . . . . ?
C20 C21 N1 N2 -0.2(4) . . . . ?
C20 C21 N1 Zn1 -176.2(3) . . . . ?
C21 N1 N2 C19 0.3(3) . . . . ?
Zn1 N1 N2 C19 177.59(18) . . . . ?
C21 N1 N2 C15 178.7(2) . . . . ?
Zn1 N1 N2 C15 -4.1(3) . . . . ?
C20 C19 N2 N1 -0.3(3) . . . . ?
C20 C19 N2 C15 -178.4(3) . . . . ?
N3 C15 N2 N1 -2.2(3) . . . . ?
C14 C15 N2 N1 178.8(2) . . . . ?
N3 C15 N2 C19 175.7(3) . . . . ?
C14 C15 N2 C19 -3.3(4) . . . . ?
C12 C13 N3 C15 -1.4(3) . . . . ?
N4 C13 N3 C15 177.98(19) . . . . ?
C12 C13 N3 Zn1 172.12(18) . . . . ?
N4 C13 N3 Zn1 -8.5(3) . . . . ?
C14 C15 N3 C13 0.7(3) . . . . ?
N2 C15 N3 C13 -178.3(2) . . . . ?
C14 C15 N3 Zn1 -172.69(18) . . . . ?
N2 C15 N3 Zn1 8.3(3) . . . . ?
C17 C16 N4 N5 0.4(3) . . . . ?
C17 C16 N4 C13 176.9(2) . . . . ?
N3 C13 N4 C16 -168.1(2) . . . . ?
C12 C13 N4 C16 11.3(4) . . . . ?
N3 C13 N4 N5 8.1(3) . . . . ?
C12 C13 N4 N5 -172.5(2) . . . . ?
C17 C18 N5 N4 0.6(3) . . . . ?
C17 C18 N5 Zn1 -169.9(2) . . . . ?
C16 N4 N5 C18 -0.6(3) . . . . ?
C13 N4 N5 C18 -177.5(2) . . . . ?
C16 N4 N5 Zn1 172.82(16) . . . . ?
C13 N4 N5 Zn1 -4.1(3) . . . . ?
C41 C42 N6 N7 -0.1(3) . . . . ?
C41 C42 N6 Zn1 178.2(2) . . . . ?
C41 C40 N7 N6 0.6(3) . . . . ?
C41 C40 N7 C36 174.3(2) . . . . ?
C42 N6 N7 C40 -0.3(3) . . . . ?
Zn1 N6 N7 C40 -179.20(16) . . . . ?
C42 N6 N7 C36 -174.7(2) . . . . ?
Zn1 N6 N7 C36 6.3(2) . . . . ?
N8 C36 N7 C40 -170.9(2) . . . . ?
C35 C36 N7 C40 7.8(4) . . . . ?
N8 C36 N7 N6 2.4(3) . . . . ?
C35 C36 N7 N6 -178.9(2) . . . . ?
C35 C36 N8 C34 -0.5(3) . . . . ?
N7 C36 N8 C34 178.23(18) . . . . ?
C35 C36 N8 Zn1 170.25(18) . . . . ?
N7 C36 N8 Zn1 -11.0(2) . . . . ?
C33 C34 N8 C36 -0.2(3) . . . . ?
N9 C34 N8 C36 178.59(17) . . . . ?
C33 C34 N8 Zn1 -171.04(15) . . . . ?
N9 C34 N8 Zn1 7.8(2) . . . . ?
C38 C37 N9 N10 -0.1(3) . . . . ?
C38 C37 N9 C34 -177.8(2) . . . . ?
N8 C34 N9 C37 170.9(2) . . . . ?
C33 C34 N9 C37 -10.3(3) . . . . ?
N8 C34 N9 N10 -6.6(3) . . . . ?
C33 C34 N9 N10 172.18(19) . . . . ?
C38 C39 N10 N9 -0.2(3) . . . . ?
C38 C39 N10 Zn1 173.39(19) . . . . ?
C37 N9 N10 C39 0.2(2) . . . . ?
C34 N9 N10 C39 178.20(19) . . . . ?
C37 N9 N10 Zn1 -175.39(14) . . . . ?
C34 N9 N10 Zn1 2.6(2) . . . . ?
C2 C1 S1 C8 -178.2(3) . . . . ?
C6 C1 S1 C8 0.9(2) . . . . ?
C7 C8 S1 C1 -0.4(2) . . . . ?
C9 C8 S1 C1 178.6(2) . . . . ?
C23 C22 S2 C29 -178.1(3) . . . . ?
C27 C22 S2 C29 0.9(2) . . . . ?
C28 C29 S2 C22 -0.8(2) . . . . ?
C30 C29 S2 C22 177.2(2) . . . . ?



# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
####################################################################### 
# 
# 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_yo-97e
_database_code_depnum_ccdc_archive 'CCDC 2432070'
loop_
_audit_author_name
_audit_author_address
'Magali Allain'
;Angers university
France
;
_audit_update_record             
;
2025-05-12 deposited with the CCDC.	2025-05-15 downloaded from the CCDC.
;

_audit_creation_date             2025-04-23T15:29:05-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C38 H26 N10 S2 Zn, 2(Cl O4), 2(C H4 O)'
_chemical_formula_sum            'C40 H34 Cl2 N10 O10 S2 Zn'
_chemical_formula_weight         1015.16

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'I 2/a'
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   18.4902(11)
_cell_length_b                   8.0542(3)
_cell_length_c                   28.4759(12)
_cell_angle_alpha                90
_cell_angle_beta                 90.379(5)
_cell_angle_gamma                90
_cell_volume                     4240.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    200.00(10)
_cell_measurement_reflns_used    4429
_cell_measurement_theta_min      4.725
_cell_measurement_theta_max      72.432

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.222
_exptl_crystal_size_mid          0.139
_exptl_crystal_size_min          0.049
_exptl_crystal_density_diffrn    1.59
_exptl_crystal_F_000             2080

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    3.499
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.44.96a (Rigaku Oxford Diffraction, 2025)
        Empirical absorption correction using spherical harmonics,
        implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.82283
_exptl_absorpt_correction_T_max  1

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      200.00(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  mirror
_diffrn_detector_area_resol_mean 5.199
_diffrn_measurement_device_type  'SuperNova, Single source at offset, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_number            4284
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         3.104
_diffrn_reflns_theta_max         72.753
_diffrn_reflns_theta_full        72
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.971
_diffrn_reflns_Laue_measured_fraction_full 0.98
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_point_group_measured_fraction_full 0.98
_diffrn_reflns_point_group_measured_fraction_max 0.971
_reflns_Friedel_coverage         0
_reflns_number_total             4284
_reflns_number_gt                3957
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2019)'
_computing_molecular_graphics    'DIAMOND 3.2k (Crystal Impact GbR, 2014)'
_computing_publication_material  'WinGX publication routines (Farrugia, V2021)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2019/3
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0931P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         4284
_refine_ls_number_parameters     304
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0425
_refine_ls_wR_factor_ref         0.1162
_refine_ls_wR_factor_gt          0.1144
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.771
_refine_diff_density_min         -0.667
_refine_diff_density_rms         0.073

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.73204(17) 0.4453(4) 0.20009(12) 0.0326(6) Uani 1 1 d D . . . .
C2 C 0.7064(2) 0.3850(5) 0.15643(17) 0.0537(11) Uani 1 1 d . . . . .
H2 H 0.66101 0.330804 0.153395 0.064 Uiso 1 1 calc R U . . .
C3 C 0.7522(4) 0.4099(5) 0.11764(12) 0.0719(15) Uani 1 1 d . U . . .
H3 H 0.736948 0.372832 0.087492 0.086 Uiso 1 1 calc R U . . .
C4 C 0.8186(3) 0.4868(7) 0.12237(15) 0.0690(14) Uani 1 1 d . U . . .
H4 H 0.847876 0.502607 0.095419 0.083 Uiso 1 1 calc R U . . .
C5 C 0.8422(2) 0.5387(6) 0.16365(15) 0.0564(11) Uani 1 1 d . . . . .
H5 H 0.888424 0.589488 0.166187 0.068 Uiso 1 1 calc R U . . .
C6 C 0.79977(18) 0.5198(4) 0.20365(11) 0.0330(6) Uani 1 1 d D . . . .
C7A C 0.8116(4) 0.5686(7) 0.25255(17) 0.0319(10) Uani 0.732(3) 1 d D . P A 1
H7A H 0.853967 0.624302 0.263026 0.038 Uiso 0.732(3) 1 calc R U P A 1
C7B C 0.7098(8) 0.457(2) 0.2522(4) 0.0319(10) Uani 0.268(3) 1 d D . P A 2
H7B H 0.664586 0.41668 0.262975 0.038 Uiso 0.268(3) 1 calc R U P A 2
C8 C 0.75739(18) 0.5279(4) 0.28124(10) 0.0300(6) Uani 1 1 d D . . . .
C9 C 0.75376(17) 0.5584(3) 0.33165(10) 0.0273(5) Uani 1 1 d . . . . .
C10 C 0.80411(17) 0.6621(4) 0.35351(11) 0.0287(6) Uani 1 1 d . . . . .
H10 H 0.84132 0.714241 0.336018 0.034 Uiso 1 1 calc R U . . .
C11 C 0.79837(16) 0.6867(3) 0.40101(11) 0.0267(6) Uani 1 1 d . . . . .
C12 C 0.90140(16) 0.8835(4) 0.41292(11) 0.0304(6) Uani 1 1 d . . . . .
H12 H 0.922227 0.882959 0.382516 0.037 Uiso 1 1 calc R U . . .
C13 C 0.92352(18) 0.9774(5) 0.45014(11) 0.0369(7) Uani 1 1 d . . . . .
H13 H 0.962202 1.054972 0.450995 0.044 Uiso 1 1 calc R U . . .
C14 C 0.8772(2) 0.9352(4) 0.48669(12) 0.0399(8) Uani 1 1 d . . . . .
H14 H 0.879939 0.980455 0.517459 0.048 Uiso 1 1 calc R U . . .
C15 C 0.69924(17) 0.4840(4) 0.35905(11) 0.0301(6) Uani 1 1 d . . . . .
H15 H 0.663435 0.414573 0.345241 0.036 Uiso 1 1 calc R U . . .
C16 C 0.69994(16) 0.5156(4) 0.40592(10) 0.0275(6) Uani 1 1 d . . . . .
C17 C 0.58919(19) 0.3568(4) 0.42983(13) 0.0356(7) Uani 1 1 d . . . . .
H17 H 0.570983 0.322073 0.400147 0.043 Uiso 1 1 calc R U . . .
C18 C 0.5586(2) 0.3284(5) 0.47275(13) 0.0404(8) Uani 1 1 d . . . . .
H18 H 0.515115 0.269778 0.47903 0.048 Uiso 1 1 calc R U . . .
C19 C 0.6057(2) 0.4051(4) 0.50590(13) 0.0399(7) Uani 1 1 d . . . . .
H19 H 0.598486 0.406351 0.538905 0.048 Uiso 1 1 calc R U . . .
C20 C 0.5026(3) 0.1965(6) 0.27813(16) 0.0580(11) Uani 1 1 d . . . . .
H20A H 0.483153 0.246692 0.249357 0.087 Uiso 1 1 calc R U . . .
H20B H 0.49416 0.076434 0.277481 0.087 Uiso 1 1 calc R U . . .
H20C H 0.554717 0.218125 0.280224 0.087 Uiso 1 1 calc R U . . .
N1 N 0.82863(16) 0.8227(4) 0.47271(9) 0.0340(6) Uani 1 1 d . . . . .
N2 N 0.84458(15) 0.7915(3) 0.42704(8) 0.0275(5) Uani 1 1 d . . . . .
N3 N 0.74750(15) 0.6147(3) 0.42703(8) 0.0276(5) Uani 1 1 d . . . . .
N4 N 0.65080(14) 0.4446(3) 0.43811(9) 0.0294(5) Uani 1 1 d . . . . .
N5 N 0.66073(16) 0.4744(4) 0.48419(10) 0.0363(6) Uani 1 1 d . . . . .
S1A S 0.68516(6) 0.43218(17) 0.25026(4) 0.0322(3) Uani 0.732(3) 1 d D . P A 1
S1B S 0.8382(2) 0.5821(5) 0.25110(13) 0.0322(3) Uani 0.268(3) 1 d D . P A 2
Cl1 Cl 0.49551(5) 0.68584(11) 0.36974(3) 0.0412(2) Uani 1 1 d . . . . .
O1 O 0.43061(16) 0.6002(5) 0.38183(11) 0.0580(8) Uani 1 1 d . . . . .
O2 O 0.53791(16) 0.5800(4) 0.33962(11) 0.0525(7) Uani 1 1 d . . . . .
O3 O 0.47778(19) 0.8352(4) 0.34553(14) 0.0646(9) Uani 1 1 d . . . . .
O4 O 0.53633(18) 0.7230(4) 0.41153(12) 0.0614(8) Uani 1 1 d . . . . .
O5 O 0.4682(2) 0.2655(5) 0.31716(13) 0.0718(10) Uani 1 1 d . . . . .
H5A H 0.469839 0.36959 0.315452 0.108 Uiso 1 1 calc R U . . .
Zn1 Zn 0.75 0.64719(7) 0.5 0.03151(16) Uani 1 2 d S T P . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 C6 1.391(5) . ?
C1 C2 1.414(5) . ?
C1 C7B 1.547(13) . ?
C1 S1A 1.679(3) . ?
C2 C3 1.410(8) . ?
C2 H2 0.95 . ?
C3 C4 1.382(9) . ?
C3 H3 0.95 . ?
C4 C5 1.319(8) . ?
C4 H4 0.95 . ?
C5 C6 1.396(4) . ?
C5 H5 0.95 . ?
C6 C7A 1.462(6) . ?
C6 S1B 1.603(5) . ?
C7A C8 1.337(7) . ?
C7A H7A 0.95 . ?
C7B C8 1.330(13) . ?
C7B H7B 0.95 . ?
C8 C9 1.458(4) . ?
C8 S1A 1.772(3) . ?
C8 S1B 1.783(5) . ?
C9 C10 1.394(5) . ?
C9 C15 1.412(4) . ?
C10 C11 1.372(4) . ?
C10 H10 0.95 . ?
C11 N3 1.334(4) . ?
C11 N2 1.409(4) . ?
C12 N2 1.349(4) . ?
C12 C13 1.362(5) . ?
C12 H12 0.95 . ?
C13 C14 1.394(5) . ?
C13 H13 0.95 . ?
C14 N1 1.335(5) . ?
C14 H14 0.95 . ?
C15 C16 1.359(4) . ?
C15 H15 0.95 . ?
C16 N3 1.328(4) . ?
C16 N4 1.416(3) . ?
C17 N4 1.360(5) . ?
C17 C18 1.369(5) . ?
C17 H17 0.95 . ?
C18 C19 1.421(6) . ?
C18 H18 0.95 . ?
C19 N5 1.319(4) . ?
C19 H19 0.95 . ?
C20 O5 1.400(5) . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
N1 N2 1.359(3) . ?
N1 Zn1 2.175(3) . ?
N3 Zn1 2.095(2) . ?
N4 N5 1.345(4) . ?
N5 Zn1 2.203(3) . ?
Cl1 O3 1.424(3) . ?
Cl1 O1 1.428(3) . ?
Cl1 O4 1.436(3) . ?
Cl1 O2 1.444(3) . ?
O5 H5A 0.84 . ?

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
C6 C1 C2 120.5(3) . . ?
C6 C1 C7B 98.5(6) . . ?
C2 C1 C7B 140.9(6) . . ?
C6 C1 S1A 115.8(3) . . ?
C2 C1 S1A 123.7(3) . . ?
C3 C2 C1 116.2(4) . . ?
C3 C2 H2 121.9 . . ?
C1 C2 H2 121.9 . . ?
C4 C3 C2 121.7(4) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C5 C4 C3 121.1(4) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C4 C5 C6 120.6(5) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C1 C6 C5 119.9(4) . . ?
C1 C6 C7A 108.3(4) . . ?
C5 C6 C7A 131.8(4) . . ?
C1 C6 S1B 126.2(3) . . ?
C5 C6 S1B 113.9(3) . . ?
C8 C7A C6 114.1(5) . . ?
C8 C7A H7A 122.9 . . ?
C6 C7A H7A 122.9 . . ?
C8 C7B C1 116.3(10) . . ?
C8 C7B H7B 121.8 . . ?
C1 C7B H7B 121.8 . . ?
C7B C8 C9 130.4(7) . . ?
C7A C8 C9 126.9(3) . . ?
C7A C8 S1A 111.6(3) . . ?
C9 C8 S1A 121.6(2) . . ?
C7B C8 S1B 111.1(7) . . ?
C9 C8 S1B 118.5(3) . . ?
C10 C9 C15 119.0(3) . . ?
C10 C9 C8 120.4(3) . . ?
C15 C9 C8 120.7(3) . . ?
C11 C10 C9 118.1(3) . . ?
C11 C10 H10 121 . . ?
C9 C10 H10 121 . . ?
N3 C11 C10 123.0(3) . . ?
N3 C11 N2 113.3(3) . . ?
C10 C11 N2 123.7(3) . . ?
N2 C12 C13 107.7(3) . . ?
N2 C12 H12 126.2 . . ?
C13 C12 H12 126.2 . . ?
C12 C13 C14 105.2(3) . . ?
C12 C13 H13 127.4 . . ?
C14 C13 H13 127.4 . . ?
N1 C14 C13 111.0(3) . . ?
N1 C14 H14 124.5 . . ?
C13 C14 H14 124.5 . . ?
C16 C15 C9 117.5(3) . . ?
C16 C15 H15 121.3 . . ?
C9 C15 H15 121.3 . . ?
N3 C16 C15 124.0(3) . . ?
N3 C16 N4 112.1(3) . . ?
C15 C16 N4 123.9(3) . . ?
N4 C17 C18 106.4(3) . . ?
N4 C17 H17 126.8 . . ?
C18 C17 H17 126.8 . . ?
C17 C18 C19 105.4(3) . . ?
C17 C18 H18 127.3 . . ?
C19 C18 H18 127.3 . . ?
N5 C19 C18 110.1(3) . . ?
N5 C19 H19 124.9 . . ?
C18 C19 H19 124.9 . . ?
O5 C20 H20A 109.5 . . ?
O5 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O5 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C14 N1 N2 105.1(3) . . ?
C14 N1 Zn1 141.7(2) . . ?
N2 N1 Zn1 111.8(2) . . ?
C12 N2 N1 111.0(3) . . ?
C12 N2 C11 130.1(2) . . ?
N1 N2 C11 118.7(2) . . ?
C16 N3 C11 118.5(2) . . ?
C16 N3 Zn1 122.30(19) . . ?
C11 N3 Zn1 119.1(2) . . ?
N5 N4 C17 111.7(3) . . ?
N5 N4 C16 118.4(3) . . ?
C17 N4 C16 129.7(3) . . ?
C19 N5 N4 106.3(3) . . ?
C19 N5 Zn1 138.7(3) . . ?
N4 N5 Zn1 114.15(19) . . ?
C1 S1A C8 90.25(15) . . ?
C6 S1B C8 87.7(2) . . ?
O3 Cl1 O1 109.5(2) . . ?
O3 Cl1 O4 110.1(2) . . ?
O1 Cl1 O4 109.8(2) . . ?
O3 Cl1 O2 109.60(19) . . ?
O1 Cl1 O2 108.6(2) . . ?
O4 Cl1 O2 109.30(19) . . ?
C20 O5 H5A 109.5 . . ?
N3 Zn1 N3 165.63(13) 2_656 . ?
N3 Zn1 N1 115.17(11) 2_656 . ?
N3 Zn1 N1 74.77(10) . . ?
N3 Zn1 N1 74.77(10) 2_656 2_656 ?
N3 Zn1 N1 115.17(11) . 2_656 ?
N1 Zn1 N1 98.94(15) . 2_656 ?
N3 Zn1 N5 72.95(10) 2_656 2_656 ?
N3 Zn1 N5 97.77(10) . 2_656 ?
N1 Zn1 N5 88.96(11) . 2_656 ?
N1 Zn1 N5 147.05(10) 2_656 2_656 ?
N3 Zn1 N5 97.77(10) 2_656 . ?
N3 Zn1 N5 72.95(10) . . ?
N1 Zn1 N5 147.06(10) . . ?
N1 Zn1 N5 88.96(11) 2_656 . ?
N5 Zn1 N5 101.65(17) 2_656 . ?

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
C6 C1 C2 C3 -1.9(5) . . . . ?
C7B C1 C2 C3 179.8(11) . . . . ?
S1A C1 C2 C3 178.6(3) . . . . ?
C1 C2 C3 C4 0.9(6) . . . . ?
C2 C3 C4 C5 0.7(7) . . . . ?
C3 C4 C5 C6 -1.1(7) . . . . ?
C2 C1 C6 C5 1.5(5) . . . . ?
C7B C1 C6 C5 -179.6(7) . . . . ?
S1A C1 C6 C5 -178.9(3) . . . . ?
C2 C1 C6 C7A -179.7(4) . . . . ?
S1A C1 C6 C7A -0.2(4) . . . . ?
C2 C1 C6 S1B -175.4(3) . . . . ?
C7B C1 C6 S1B 3.5(7) . . . . ?
C4 C5 C6 C1 0.1(6) . . . . ?
C4 C5 C6 C7A -178.3(5) . . . . ?
C4 C5 C6 S1B 177.3(4) . . . . ?
C1 C6 C7A C8 1.5(5) . . . . ?
C5 C6 C7A C8 -179.9(4) . . . . ?
C6 C1 C7B C8 0.0(13) . . . . ?
C2 C1 C7B C8 178.5(5) . . . . ?
C1 C7B C8 C9 -179.9(5) . . . . ?
C1 C7B C8 S1B -2.8(15) . . . . ?
C6 C7A C8 C9 179.3(3) . . . . ?
C6 C7A C8 S1A -2.1(5) . . . . ?
C7B C8 C9 C10 -167.9(10) . . . . ?
C7A C8 C9 C10 11.2(5) . . . . ?
S1A C8 C9 C10 -167.2(2) . . . . ?
S1B C8 C9 C10 15.2(4) . . . . ?
C7B C8 C9 C15 11.9(11) . . . . ?
C7A C8 C9 C15 -169.0(4) . . . . ?
S1A C8 C9 C15 12.6(4) . . . . ?
S1B C8 C9 C15 -165.0(3) . . . . ?
C15 C9 C10 C11 0.2(4) . . . . ?
C8 C9 C10 C11 -180.0(3) . . . . ?
C9 C10 C11 N3 0.7(5) . . . . ?
C9 C10 C11 N2 -178.3(3) . . . . ?
N2 C12 C13 C14 0.3(4) . . . . ?
C12 C13 C14 N1 -0.6(4) . . . . ?
C10 C9 C15 C16 -1.3(4) . . . . ?
C8 C9 C15 C16 178.9(3) . . . . ?
C9 C15 C16 N3 1.7(5) . . . . ?
C9 C15 C16 N4 -177.2(3) . . . . ?
N4 C17 C18 C19 0.3(4) . . . . ?
C17 C18 C19 N5 -0.1(4) . . . . ?
C13 C14 N1 N2 0.7(4) . . . . ?
C13 C14 N1 Zn1 165.1(3) . . . . ?
C13 C12 N2 N1 0.1(4) . . . . ?
C13 C12 N2 C11 173.5(3) . . . . ?
C14 N1 N2 C12 -0.5(4) . . . . ?
Zn1 N1 N2 C12 -170.2(2) . . . . ?
C14 N1 N2 C11 -174.7(3) . . . . ?
Zn1 N1 N2 C11 15.6(3) . . . . ?
N3 C11 N2 C12 179.9(3) . . . . ?
C10 C11 N2 C12 -1.0(5) . . . . ?
N3 C11 N2 N1 -7.2(4) . . . . ?
C10 C11 N2 N1 172.0(3) . . . . ?
C15 C16 N3 C11 -0.8(5) . . . . ?
N4 C16 N3 C11 178.2(3) . . . . ?
C15 C16 N3 Zn1 -176.1(2) . . . . ?
N4 C16 N3 Zn1 2.9(3) . . . . ?
C10 C11 N3 C16 -0.5(4) . . . . ?
N2 C11 N3 C16 178.7(3) . . . . ?
C10 C11 N3 Zn1 175.0(2) . . . . ?
N2 C11 N3 Zn1 -5.8(3) . . . . ?
C18 C17 N4 N5 -0.4(4) . . . . ?
C18 C17 N4 C16 -175.1(3) . . . . ?
N3 C16 N4 N5 -4.5(4) . . . . ?
C15 C16 N4 N5 174.4(3) . . . . ?
N3 C16 N4 C17 169.9(3) . . . . ?
C15 C16 N4 C17 -11.1(5) . . . . ?
C18 C19 N5 N4 -0.1(4) . . . . ?
C18 C19 N5 Zn1 168.2(3) . . . . ?
C17 N4 N5 C19 0.3(4) . . . . ?
C16 N4 N5 C19 175.7(3) . . . . ?
C17 N4 N5 Zn1 -171.3(2) . . . . ?
C16 N4 N5 Zn1 4.1(3) . . . . ?
C6 C1 S1A C8 -0.8(3) . . . . ?
C2 C1 S1A C8 178.7(3) . . . . ?
C7A C8 S1A C1 1.7(3) . . . . ?
C9 C8 S1A C1 -179.7(3) . . . . ?
C1 C6 S1B C8 -4.5(4) . . . . ?
C5 C6 S1B C8 178.4(3) . . . . ?
C7B C8 S1B C6 3.8(9) . . . . ?
C9 C8 S1B C6 -178.7(3) . . . . ?

