#------------------------------------------------------------------------------
#$Date: 2025-07-06 19:26:59 +0200 (Sun 06 de Jul de 2025) $
#$Revision: 301027 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/38/7063820.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7063820
loop_
_publ_author_name
'Oleksii, Y.'
'Cheret, Y.'
'Allain, M.'
'Brosseau, A.'
'Haacke, S.'
'El-Ghayoury, A.'
_publ_section_title
;
 Unraveling AIE in zinc(ii) coordination complexes: role of ligand
 structure and mechanistic insights
;
_journal_issue                   24
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              10089
_journal_page_last               10101
_journal_paper_doi               10.1039/D5NJ01420D
_journal_volume                  49
_journal_year                    2025
_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
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2025-04-23T15:29:05-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2025-05-12 deposited with the CCDC.	2025-05-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.379(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.4902(11)
_cell_length_b                   8.0542(3)
_cell_length_c                   28.4759(12)
_cell_measurement_reflns_used    4429
_cell_measurement_temperature    200.00(10)
_cell_measurement_theta_max      72.432
_cell_measurement_theta_min      4.725
_cell_volume                     4240.6(3)
_computing_cell_refinement       'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_molecular_graphics    'DIAMOND 3.2k (Crystal Impact GbR, 2014)'
_computing_publication_material  'WinGX publication routines (Farrugia, V2021)'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      200.00(10)
_diffrn_detector_area_resol_mean 5.199
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'SuperNova, Single source at offset, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_Laue_measured_fraction_full 0.98
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            4284
_diffrn_reflns_point_group_measured_fraction_full 0.98
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        72
_diffrn_reflns_theta_max         72.753
_diffrn_reflns_theta_min         3.104
_exptl_absorpt_coefficient_mu    3.499
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.82283
_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_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.59
_exptl_crystal_description       plate
_exptl_crystal_F_000             2080
_exptl_crystal_size_max          0.222
_exptl_crystal_size_mid          0.139
_exptl_crystal_size_min          0.049
_refine_diff_density_max         0.771
_refine_diff_density_min         -0.667
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         4284
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0425
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0931P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1144
_refine_ls_wR_factor_ref         0.1162
_reflns_Friedel_coverage         0
_reflns_number_gt                3957
_reflns_number_total             4284
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5nj01420d2.cif
_cod_data_source_block           yo-97e
_cod_depositor_comments
'Adding full bibliography for 7063819--7063820.cif.'
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               7063820
_shelx_shelxl_version_number     2019/3
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'
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 . .
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_
_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_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_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) . . . . ?
