#------------------------------------------------------------------------------
#$Date: 2025-03-04 21:39:41 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298176 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/96/7249631.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_7249631
loop_
_publ_author_name
'Nath, Jitendra'
'Baruah, Jubaraj B.'
_publ_section_title
;
 Positional isomers of
 (E)-2-(anthracen-9-ylmethylene)-N-(aryl)hydrazinecarbothioamide, zinc
 complexes and polymorphic solvates
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              46
_journal_page_last               54
_journal_paper_doi               10.1039/D4CE00992D
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         'C44 H28 Cl4 N6 S2 Zn, C H Cl3, 1.2[CHCl3]'
_chemical_formula_sum            'C46.2 H30.2 Cl10.6 N6 S2 Zn'
_chemical_formula_weight         1174.62
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2024-07-02
_audit_creation_method
;
Olex2 1.5-beta
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-09-28 deposited with the CCDC.	2024-11-21 downloaded from the CCDC.
;
_cell_angle_alpha                105.037(19)
_cell_angle_beta                 97.95(2)
_cell_angle_gamma                103.998(19)
_cell_formula_units_Z            2
_cell_length_a                   9.909(5)
_cell_length_b                   15.867(9)
_cell_length_c                   18.059(10)
_cell_measurement_reflns_used    9307
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.23
_cell_measurement_theta_min      2.24
_cell_volume                     2599(2)
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298.00
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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_reflns_av_R_equivalents  0.0540
_diffrn_reflns_av_unetI/netI     0.0731
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25058
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        24.793
_diffrn_reflns_theta_max         24.793
_diffrn_reflns_theta_min         1.195
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.137
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_description       block
_exptl_crystal_F_000             1183
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.29
_refine_diff_density_max         1.108
_refine_diff_density_min         -0.632
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         8862
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.1161
_refine_ls_R_factor_gt           0.0734
_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)+(0.1445P)²+0.5323P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2175
_refine_ls_wR_factor_ref         0.2425
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5580
_reflns_number_total             8862
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce00992d2.cif
_cod_data_source_block           23Cl_ZnATUP1
_cod_depositor_comments
'Adding full bibliography for 7249627--7249635.cif.'
_cod_original_cell_volume        2599(3)
_cod_original_formula_sum        'C46.20 H30.20 Cl10.60 N6 S2 Zn'
_cod_database_code               7249631
_shelx_shelxl_version_number     2019/1
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Ternary CH refined with riding coordinates:
 C45(H45)
2.b Aromatic/amide H refined with riding coordinates:
 N6(H6), N3(H3), C37(H37), C15(H15), C18(H18), C40(H40), C34(H34), C12(H12),
 C20(H20), C31(H31), C24(H24), C33(H33), C29(H29), C42(H42), C7(H7), C32(H32),
 C41(H41), C19(H19), C27(H27), C2(H2), C10(H10), C5(H5), C25(H25), C11(H11),
 C26(H26), C9(H9), C3(H3A), C4(H4)
;
_platon_squeeze_special_details
;
A solvent mask was calculated and 142 electrons were 
found in a volume of 412Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1.2[CHCl3] per Asymmetric Unit 
which account for 139 electrons 
per unit cell.
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.68656(6) 0.62477(4) 0.07296(3) 0.0515(2) Uani 1 1 d . . . . .
S2 S 0.67760(15) 0.47560(9) 0.05587(8) 0.0541(4) Uani 1 1 d . . . . .
S1 S 0.66310(16) 0.72601(10) 0.00707(9) 0.0651(5) Uani 1 1 d . . . . .
Cl1 Cl 0.73886(17) 1.05629(11) 0.05425(11) 0.0824(5) Uani 1 1 d . . . . .
Cl3 Cl 0.6727(2) 0.24216(14) 0.19047(12) 0.1059(7) Uani 1 1 d . . . . .
Cl4 Cl 0.5309(3) 0.16748(14) 0.31452(12) 0.1133(8) Uani 1 1 d . . . . .
Cl2 Cl 0.9929(2) 1.23814(11) 0.10666(16) 0.1160(8) Uani 1 1 d . . . . .
N4 N 0.5642(4) 0.6129(3) 0.1544(2) 0.0456(10) Uani 1 1 d . . . . .
N5 N 0.5447(4) 0.5335(3) 0.1769(2) 0.0484(10) Uani 1 1 d . . . . .
N6 N 0.5807(4) 0.3914(3) 0.1537(2) 0.0499(10) Uani 1 1 d . . . . .
H6 H 0.620799 0.354661 0.127752 0.060 Uiso 1 1 calc R U . . .
N2 N 0.9103(4) 0.8032(3) 0.1244(3) 0.0516(11) Uani 1 1 d . . . . .
N1 N 0.8837(4) 0.7171(3) 0.1343(2) 0.0514(11) Uani 1 1 d . . . . .
N3 N 0.8283(5) 0.8934(3) 0.0568(3) 0.0597(12) Uani 1 1 d . . . . .
H3 H 0.756212 0.897517 0.026925 0.072 Uiso 1 1 calc R U . . .
C38 C 0.5931(5) 0.4712(3) 0.1345(3) 0.0435(12) Uani 1 1 d . . . . .
C16 C 0.8141(5) 0.8099(3) 0.0688(3) 0.0492(13) Uani 1 1 d . . . . .
C17 C 0.9439(6) 0.9731(3) 0.0864(3) 0.0512(13) Uani 1 1 d . . . . .
C39 C 0.5124(6) 0.3611(3) 0.2092(3) 0.0508(13) Uani 1 1 d . . . . .
C37 C 0.5048(6) 0.6708(4) 0.1900(3) 0.0566(14) Uani 1 1 d . . . . .
H37 H 0.518098 0.725437 0.178024 0.068 Uiso 1 1 calc R U . . .
C36 C 0.4165(6) 0.6574(4) 0.2488(3) 0.0536(14) Uani 1 1 d . . . . .
Cl6 Cl 1.1034(5) 0.0690(5) 0.3592(4) 0.328(3) Uani 1 1 d . . . . .
C23 C 0.4756(7) 0.7103(4) 0.3282(4) 0.0655(16) Uani 1 1 d . . . . .
C22 C 0.9128(6) 1.0550(4) 0.0850(3) 0.0604(15) Uani 1 1 d . . . . .
C14 C 1.1176(6) 0.7754(4) 0.2279(4) 0.0668(17) Uani 1 1 d . . . . .
C35 C 0.2823(6) 0.5940(4) 0.2255(4) 0.0600(15) Uani 1 1 d . . . . .
C44 C 0.5485(6) 0.2893(4) 0.2314(3) 0.0595(14) Uani 1 1 d . . . . .
C13 C 1.2225(6) 0.8049(4) 0.1885(5) 0.0742(19) Uani 1 1 d . . . . .
C15 C 0.9811(6) 0.7058(4) 0.1839(3) 0.0595(15) Uani 1 1 d . . . . .
H15 H 0.963791 0.649263 0.192542 0.071 Uiso 1 1 calc R U . . .
C21 C 1.0258(7) 1.1363(4) 0.1084(4) 0.0716(18) Uani 1 1 d . . . . .
C18 C 1.0827(6) 0.9745(4) 0.1122(4) 0.0611(15) Uani 1 1 d . . . . .
H18 H 1.102612 0.920424 0.113278 0.073 Uiso 1 1 calc R U . . .
C40 C 0.4079(6) 0.3944(4) 0.2401(4) 0.0677(16) Uani 1 1 d . . . . .
H40 H 0.380105 0.440033 0.224322 0.081 Uiso 1 1 calc R U . . .
Cl5 Cl 0.8734(9) 0.1146(7) 0.2872(4) 0.381(5) Uani 1 1 d . . . . .
C34 C 0.2170(6) 0.5434(4) 0.1462(4) 0.0670(16) Uani 1 1 d . . . . .
H34 H 0.265675 0.552898 0.107255 0.080 Uiso 1 1 calc R U . . .
C43 C 0.4851(7) 0.2565(4) 0.2869(3) 0.0668(16) Uani 1 1 d . . . . .
C28 C 0.3949(9) 0.6950(5) 0.3858(4) 0.0806(19) Uani 1 1 d . . . . .
C30 C 0.2047(7) 0.5792(4) 0.2836(4) 0.0697(17) Uani 1 1 d . . . . .
C12 C 1.2132(7) 0.7672(5) 0.1078(5) 0.084(2) Uani 1 1 d . . . . .
H12 H 1.133377 0.719795 0.078101 0.101 Uiso 1 1 calc R U . . .
C1 C 1.1370(7) 0.8094(4) 0.3098(5) 0.0766(19) Uani 1 1 d . . . . .
C20 C 1.1666(7) 1.1368(4) 0.1359(4) 0.0755(18) Uani 1 1 d . . . . .
H20 H 1.240650 1.190900 0.153227 0.091 Uiso 1 1 calc R U . . .
C31 C 0.0657(9) 0.5115(5) 0.2578(6) 0.091(2) Uani 1 1 d . . . . .
H31 H 0.013561 0.500412 0.295043 0.109 Uiso 1 1 calc R U . . .
C24 C 0.6112(7) 0.7766(5) 0.3528(4) 0.0780(18) Uani 1 1 d . . . . .
H24 H 0.666832 0.786005 0.316531 0.094 Uiso 1 1 calc R U . . .
C33 C 0.0851(8) 0.4811(4) 0.1249(5) 0.090(2) Uani 1 1 d . . . . .
H33 H 0.043897 0.448987 0.072515 0.108 Uiso 1 1 calc R U . . .
C29 C 0.2604(9) 0.6285(6) 0.3608(5) 0.091(2) Uani 1 1 d . . . . .
H29 H 0.207971 0.617995 0.398088 0.109 Uiso 1 1 calc R U . . .
C42 C 0.3879(8) 0.2919(4) 0.3186(4) 0.085(2) Uani 1 1 d . . . . .
H42 H 0.348666 0.271301 0.356843 0.102 Uiso 1 1 calc R U . . .
C6 C 1.2699(11) 0.8823(6) 0.3521(7) 0.118(3) Uani 1 1 d . . . . .
C7 C 1.3672(10) 0.9127(6) 0.3117(9) 0.126(4) Uani 1 1 d . . . . .
H7 H 1.447597 0.960858 0.339103 0.151 Uiso 1 1 calc R U . . .
C32 C 0.0131(8) 0.4670(5) 0.1856(7) 0.099(3) Uani 1 1 d . . . . .
H32 H -0.075587 0.423761 0.172145 0.118 Uiso 1 1 calc R U . . .
C41 C 0.3463(8) 0.3610(5) 0.2930(4) 0.087(2) Uani 1 1 d . . . . .
H41 H 0.276015 0.383582 0.312791 0.104 Uiso 1 1 calc R U . . .
C19 C 1.1919(7) 1.0545(4) 0.1363(4) 0.0783(19) Uani 1 1 d . . . . .
H19 H 1.284399 1.053578 0.153163 0.094 Uiso 1 1 calc R U . . .
Cl7 Cl 0.8485(9) -0.0353(5) 0.3069(7) 0.472(8) Uani 1 1 d . . . . .
C27 C 0.4516(11) 0.7491(7) 0.4654(5) 0.108(3) Uani 1 1 d . . . . .
H27 H 0.399576 0.741080 0.503397 0.130 Uiso 1 1 calc R U . . .
C8 C 1.3526(8) 0.8757(5) 0.2324(7) 0.103(3) Uani 1 1 d . . . . .
C2 C 1.0377(10) 0.7808(6) 0.3522(5) 0.106(3) Uani 1 1 d . . . . .
H2 H 0.953409 0.736079 0.324589 0.128 Uiso 1 1 calc R U . . .
C10 C 1.4367(13) 0.8675(9) 0.1151(11) 0.149(6) Uani 1 1 d . . . . .
H10 H 1.507019 0.887599 0.089198 0.178 Uiso 1 1 calc R U . . .
C5 C 1.2863(17) 0.9146(10) 0.4354(9) 0.178(7) Uani 1 1 d . . . . .
H5 H 1.370538 0.958351 0.464639 0.213 Uiso 1 1 calc R U . . .
C25 C 0.6590(9) 0.8264(6) 0.4302(5) 0.111(3) Uani 1 1 d . . . . .
H25 H 0.746512 0.871047 0.445979 0.133 Uiso 1 1 calc R U . . .
C11 C 1.3190(9) 0.7985(6) 0.0723(6) 0.113(3) Uani 1 1 d . . . . .
H11 H 1.310666 0.772654 0.018827 0.136 Uiso 1 1 calc R U . . .
C26 C 0.5794(11) 0.8117(7) 0.4861(5) 0.111(3) Uani 1 1 d . . . . .
H26 H 0.615558 0.845823 0.538538 0.133 Uiso 1 1 calc R U . . .
C9 C 1.4568(11) 0.9075(8) 0.1910(11) 0.155(7) Uani 1 1 d . . . . .
H9 H 1.537815 0.955821 0.217237 0.186 Uiso 1 1 calc R U . . .
C3 C 1.0557(13) 0.8141(9) 0.4322(6) 0.158(5) Uani 1 1 d . . . . .
H3A H 0.987414 0.792135 0.458395 0.189 Uiso 1 1 calc R U . . .
C4 C 1.186(2) 0.8852(13) 0.4737(9) 0.195(9) Uani 1 1 d . . . . .
H4 H 1.201532 0.910969 0.527734 0.234 Uiso 1 1 calc R U . . .
C45 C 0.9858(12) 0.075(2) 0.3034(7) 0.359(16) Uani 1 1 d . . . . .
H45 H 1.011544 0.056032 0.252499 0.431 Uiso 1 1 calc R U . . .
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'
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Zn1 S2 143.02(6) . . ?
N4 Zn1 S2 86.89(12) . . ?
N4 Zn1 S1 117.32(12) . . ?
N4 Zn1 N1 106.47(16) . . ?
N1 Zn1 S2 113.96(13) . . ?
N1 Zn1 S1 86.96(13) . . ?
C38 S2 Zn1 92.42(17) . . ?
C16 S1 Zn1 92.68(18) . . ?
N5 N4 Zn1 116.9(3) . . ?
C37 N4 Zn1 128.3(3) . . ?
C37 N4 N5 114.7(4) . . ?
C38 N5 N4 114.0(4) . . ?
C38 N6 H6 115.1 . . ?
C38 N6 C39 129.8(4) . . ?
C39 N6 H6 115.1 . . ?
C16 N2 N1 114.1(4) . . ?
N2 N1 Zn1 115.8(3) . . ?
C15 N1 Zn1 128.2(4) . . ?
C15 N1 N2 115.9(4) . . ?
C16 N3 H3 115.4 . . ?
C16 N3 C17 129.2(4) . . ?
C17 N3 H3 115.4 . . ?
N5 C38 S2 128.7(4) . . ?
N5 C38 N6 117.8(4) . . ?
N6 C38 S2 113.5(4) . . ?
N2 C16 S1 129.1(4) . . ?
N2 C16 N3 118.3(4) . . ?
N3 C16 S1 112.6(4) . . ?
N3 C17 C22 115.8(5) . . ?
C18 C17 N3 124.3(5) . . ?
C18 C17 C22 119.8(5) . . ?
N6 C39 C44 117.0(5) . . ?
C40 C39 N6 124.2(5) . . ?
C40 C39 C44 118.7(5) . . ?
N4 C37 H37 117.3 . . ?
N4 C37 C36 125.4(5) . . ?
C36 C37 H37 117.3 . . ?
C23 C36 C37 117.5(5) . . ?
C35 C36 C37 120.4(5) . . ?
C35 C36 C23 122.1(5) . . ?
C36 C23 C28 118.1(6) . . ?
C36 C23 C24 122.9(6) . . ?
C24 C23 C28 119.0(6) . . ?
C17 C22 Cl1 121.1(4) . . ?
C21 C22 Cl1 120.2(4) . . ?
C21 C22 C17 118.6(5) . . ?
C13 C14 C15 120.5(6) . . ?
C13 C14 C1 121.7(6) . . ?
C1 C14 C15 117.7(6) . . ?
C36 C35 C34 123.6(5) . . ?
C36 C35 C30 118.9(6) . . ?
C30 C35 C34 117.5(6) . . ?
C39 C44 Cl3 120.0(4) . . ?
C43 C44 Cl3 120.2(4) . . ?
C43 C44 C39 119.8(5) . . ?
C14 C13 C12 123.7(6) . . ?
C14 C13 C8 119.5(8) . . ?
C12 C13 C8 116.7(8) . . ?
N1 C15 C14 125.7(5) . . ?
N1 C15 H15 117.1 . . ?
C14 C15 H15 117.1 . . ?
C22 C21 Cl2 120.2(5) . . ?
C22 C21 C20 120.8(5) . . ?
C20 C21 Cl2 118.9(5) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 C17 121.1(5) . . ?
C19 C18 H18 119.4 . . ?
C39 C40 H40 119.7 . . ?
C41 C40 C39 120.7(6) . . ?
C41 C40 H40 119.7 . . ?
C35 C34 H34 118.8 . . ?
C33 C34 C35 122.5(7) . . ?
C33 C34 H34 118.8 . . ?
C44 C43 Cl4 119.6(5) . . ?
C42 C43 Cl4 119.6(5) . . ?
C42 C43 C44 120.8(5) . . ?
C29 C28 C23 118.6(6) . . ?
C29 C28 C27 122.8(8) . . ?
C27 C28 C23 118.6(8) . . ?
C35 C30 C31 117.7(7) . . ?
C29 C30 C35 120.0(6) . . ?
C29 C30 C31 122.3(7) . . ?
C13 C12 H12 119.3 . . ?
C11 C12 C13 121.3(8) . . ?
C11 C12 H12 119.3 . . ?
C14 C1 C6 117.0(8) . . ?
C2 C1 C14 124.2(7) . . ?
C2 C1 C6 118.8(8) . . ?
C21 C20 H20 120.8 . . ?
C19 C20 C21 118.4(5) . . ?
C19 C20 H20 120.8 . . ?
C30 C31 H31 119.0 . . ?
C32 C31 C30 122.0(8) . . ?
C32 C31 H31 119.0 . . ?
C23 C24 H24 120.4 . . ?
C25 C24 C23 119.3(7) . . ?
C25 C24 H24 120.4 . . ?
C34 C33 H33 121.1 . . ?
C34 C33 C32 117.8(7) . . ?
C32 C33 H33 121.1 . . ?
C28 C29 H29 118.9 . . ?
C30 C29 C28 122.3(7) . . ?
C30 C29 H29 118.9 . . ?
C43 C42 H42 120.4 . . ?
C43 C42 C41 119.2(6) . . ?
C41 C42 H42 120.4 . . ?
C7 C6 C1 119.9(10) . . ?
C7 C6 C5 124.8(12) . . ?
C5 C6 C1 115.3(12) . . ?
C6 C7 H7 118.4 . . ?
C6 C7 C8 123.2(9) . . ?
C8 C7 H7 118.4 . . ?
C31 C32 C33 122.4(8) . . ?
C31 C32 H32 118.8 . . ?
C33 C32 H32 118.8 . . ?
C40 C41 C42 120.7(6) . . ?
C40 C41 H41 119.6 . . ?
C42 C41 H41 119.6 . . ?
C18 C19 C20 121.2(6) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 H19 119.4 . . ?
C28 C27 H27 119.7 . . ?
C26 C27 C28 120.6(8) . . ?
C26 C27 H27 119.7 . . ?
C7 C8 C13 118.5(9) . . ?
C7 C8 C9 122.5(10) . . ?
C9 C8 C13 118.9(11) . . ?
C1 C2 H2 117.8 . . ?
C3 C2 C1 124.4(10) . . ?
C3 C2 H2 117.8 . . ?
C11 C10 H10 118.1 . . ?
C9 C10 H10 118.1 . . ?
C9 C10 C11 123.7(13) . . ?
C6 C5 H5 118.2 . . ?
C4 C5 C6 123.5(16) . . ?
C4 C5 H5 118.2 . . ?
C24 C25 H25 119.3 . . ?
C24 C25 C26 121.4(8) . . ?
C26 C25 H25 119.3 . . ?
C12 C11 H11 120.0 . . ?
C10 C11 C12 120.1(11) . . ?
C10 C11 H11 120.0 . . ?
C27 C26 C25 121.0(8) . . ?
C27 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C8 C9 H9 120.5 . . ?
C10 C9 C8 119.1(12) . . ?
C10 C9 H9 120.5 . . ?
C2 C3 H3A 121.6 . . ?
C2 C3 C4 116.7(13) . . ?
C4 C3 H3A 121.6 . . ?
C5 C4 C3 121.1(14) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
Cl6 C45 Cl7 94.9(13) . . ?
Cl6 C45 H45 103.6 . . ?
Cl5 C45 Cl6 149.9(17) . . ?
Cl5 C45 Cl7 91.1(9) . . ?
Cl5 C45 H45 103.6 . . ?
Cl7 C45 H45 103.6 . . ?
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 S2 2.284(2) . ?
Zn1 S1 2.2685(18) . ?
Zn1 N4 2.048(4) . ?
Zn1 N1 2.088(4) . ?
S2 C38 1.753(5) . ?
S1 C16 1.748(5) . ?
Cl1 C22 1.743(6) . ?
Cl3 C44 1.741(6) . ?
Cl4 C43 1.750(6) . ?
Cl2 C21 1.731(6) . ?
N4 N5 1.400(5) . ?
N4 C37 1.290(6) . ?
N5 C38 1.316(6) . ?
N6 H6 0.8600 . ?
N6 C38 1.379(6) . ?
N6 C39 1.406(6) . ?
N2 N1 1.392(6) . ?
N2 C16 1.329(6) . ?
N1 C15 1.302(7) . ?
N3 H3 0.8600 . ?
N3 C16 1.375(6) . ?
N3 C17 1.406(6) . ?
C17 C22 1.413(7) . ?
C17 C18 1.382(8) . ?
C39 C44 1.407(7) . ?
C39 C40 1.391(7) . ?
C37 H37 0.9300 . ?
C37 C36 1.490(7) . ?
C36 C23 1.418(8) . ?
C36 C35 1.392(8) . ?
Cl6 C45 1.471(10) . ?
C23 C28 1.431(9) . ?
C23 C24 1.421(9) . ?
C22 C21 1.408(8) . ?
C14 C13 1.396(9) . ?
C14 C15 1.485(8) . ?
C14 C1 1.404(9) . ?
C35 C34 1.418(8) . ?
C35 C30 1.417(8) . ?
C44 C43 1.398(8) . ?
C13 C12 1.404(10) . ?
C13 C8 1.452(10) . ?
C15 H15 0.9300 . ?
C21 C20 1.413(9) . ?
C18 H18 0.9300 . ?
C18 C19 1.375(8) . ?
C40 H40 0.9300 . ?
C40 C41 1.353(8) . ?
Cl5 C45 1.435(15) . ?
C34 H34 0.9300 . ?
C34 C33 1.368(9) . ?
C43 C42 1.349(9) . ?
C28 C29 1.414(10) . ?
C28 C27 1.422(10) . ?
C30 C31 1.454(10) . ?
C30 C29 1.369(10) . ?
C12 H12 0.9300 . ?
C12 C11 1.362(10) . ?
C1 C6 1.478(11) . ?
C1 C2 1.392(11) . ?
C20 H20 0.9300 . ?
C20 C19 1.389(9) . ?
C31 H31 0.9300 . ?
C31 C32 1.274(10) . ?
C24 H24 0.9300 . ?
C24 C25 1.366(10) . ?
C33 H33 0.9300 . ?
C33 C32 1.424(11) . ?
C29 H29 0.9300 . ?
C42 H42 0.9300 . ?
C42 C41 1.419(9) . ?
C6 C7 1.358(15) . ?
C6 C5 1.430(17) . ?
C7 H7 0.9300 . ?
C7 C8 1.371(15) . ?
C32 H32 0.9300 . ?
C41 H41 0.9300 . ?
C19 H19 0.9300 . ?
Cl7 C45 1.96(2) . ?
C27 H27 0.9300 . ?
C27 C26 1.340(12) . ?
C8 C9 1.428(16) . ?
C2 H2 0.9300 . ?
C2 C3 1.372(12) . ?
C10 H10 0.9300 . ?
C10 C11 1.361(15) . ?
C10 C9 1.316(17) . ?
C5 H5 0.9300 . ?
C5 C4 1.35(2) . ?
C25 H25 0.9300 . ?
C25 C26 1.397(12) . ?
C11 H11 0.9300 . ?
C26 H26 0.9300 . ?
C9 H9 0.9300 . ?
C3 H3A 0.9300 . ?
C3 C4 1.45(2) . ?
C4 H4 0.9300 . ?
C45 H45 0.9800 . ?
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 S2 C38 N5 6.3(4) . . . . ?
Zn1 S2 C38 N6 -172.2(3) . . . . ?
Zn1 S1 C16 N2 8.4(5) . . . . ?
Zn1 S1 C16 N3 -170.0(4) . . . . ?
Zn1 N4 N5 C38 -8.5(5) . . . . ?
Zn1 N4 C37 C36 179.9(4) . . . . ?
Zn1 N1 C15 C14 -177.7(5) . . . . ?
Cl1 C22 C21 Cl2 -0.1(7) . . . . ?
Cl1 C22 C21 C20 177.9(5) . . . . ?
Cl3 C44 C43 Cl4 -0.2(7) . . . . ?
Cl3 C44 C43 C42 -179.5(5) . . . . ?
Cl4 C43 C42 C41 -177.0(6) . . . . ?
Cl2 C21 C20 C19 -179.4(5) . . . . ?
N4 N5 C38 S2 0.4(6) . . . . ?
N4 N5 C38 N6 178.8(4) . . . . ?
N4 C37 C36 C23 109.0(6) . . . . ?
N4 C37 C36 C35 -69.9(7) . . . . ?
N5 N4 C37 C36 -2.2(7) . . . . ?
N6 C39 C44 Cl3 0.0(7) . . . . ?
N6 C39 C44 C43 179.5(5) . . . . ?
N6 C39 C40 C41 179.4(6) . . . . ?
N2 N1 C15 C14 -2.0(8) . . . . ?
N1 N2 C16 S1 -0.8(7) . . . . ?
N1 N2 C16 N3 177.5(4) . . . . ?
N3 C17 C22 Cl1 4.1(7) . . . . ?
N3 C17 C22 C21 -175.3(5) . . . . ?
N3 C17 C18 C19 176.2(6) . . . . ?
C38 N6 C39 C44 -163.3(5) . . . . ?
C38 N6 C39 C40 19.9(8) . . . . ?
C16 N2 N1 Zn1 -8.8(5) . . . . ?
C16 N2 N1 C15 174.9(5) . . . . ?
C16 N3 C17 C22 -160.7(5) . . . . ?
C16 N3 C17 C18 22.7(9) . . . . ?
C17 N3 C16 S1 -170.1(4) . . . . ?
C17 N3 C16 N2 11.3(8) . . . . ?
C17 C22 C21 Cl2 179.4(5) . . . . ?
C17 C22 C21 C20 -2.6(9) . . . . ?
C17 C18 C19 C20 0.2(10) . . . . ?
C39 N6 C38 S2 -175.6(4) . . . . ?
C39 N6 C38 N5 5.8(7) . . . . ?
C39 C44 C43 Cl4 -179.7(4) . . . . ?
C39 C44 C43 C42 1.0(9) . . . . ?
C39 C40 C41 C42 0.6(10) . . . . ?
C37 N4 N5 C38 173.3(4) . . . . ?
C37 C36 C23 C28 -177.1(5) . . . . ?
C37 C36 C23 C24 2.3(8) . . . . ?
C37 C36 C35 C34 -4.4(8) . . . . ?
C37 C36 C35 C30 176.4(5) . . . . ?
C36 C23 C28 C29 -0.2(9) . . . . ?
C36 C23 C28 C27 -178.5(6) . . . . ?
C36 C23 C24 C25 178.3(6) . . . . ?
C36 C35 C34 C33 179.7(5) . . . . ?
C36 C35 C30 C31 -179.1(5) . . . . ?
C36 C35 C30 C29 1.6(8) . . . . ?
C23 C36 C35 C34 176.7(5) . . . . ?
C23 C36 C35 C30 -2.5(8) . . . . ?
C23 C28 C29 C30 -0.6(10) . . . . ?
C23 C28 C27 C26 -1.4(12) . . . . ?
C23 C24 C25 C26 1.9(12) . . . . ?
C22 C17 C18 C19 -0.3(9) . . . . ?
C22 C21 C20 C19 2.6(10) . . . . ?
C14 C13 C12 C11 -179.8(6) . . . . ?
C14 C13 C8 C7 -1.1(9) . . . . ?
C14 C13 C8 C9 -177.9(7) . . . . ?
C14 C1 C6 C7 -0.6(10) . . . . ?
C14 C1 C6 C5 -179.5(8) . . . . ?
C14 C1 C2 C3 -179.6(8) . . . . ?
C35 C36 C23 C28 1.8(8) . . . . ?
C35 C36 C23 C24 -178.7(5) . . . . ?
C35 C34 C33 C32 -0.5(9) . . . . ?
C35 C30 C31 C32 -0.7(10) . . . . ?
C35 C30 C29 C28 -0.1(10) . . . . ?
C44 C39 C40 C41 2.7(9) . . . . ?
C44 C43 C42 C41 2.3(10) . . . . ?
C13 C14 C15 N1 -67.0(8) . . . . ?
C13 C14 C1 C6 3.7(9) . . . . ?
C13 C14 C1 C2 -178.3(6) . . . . ?
C13 C12 C11 C10 0.2(11) . . . . ?
C13 C8 C9 C10 -4.7(16) . . . . ?
C15 C14 C13 C12 -5.5(9) . . . . ?
C15 C14 C13 C8 177.5(5) . . . . ?
C15 C14 C1 C6 -176.6(5) . . . . ?
C15 C14 C1 C2 1.3(9) . . . . ?
C21 C20 C19 C18 -1.3(10) . . . . ?
C18 C17 C22 Cl1 -179.1(4) . . . . ?
C18 C17 C22 C21 1.5(9) . . . . ?
C40 C39 C44 Cl3 177.0(4) . . . . ?
C40 C39 C44 C43 -3.5(8) . . . . ?
C34 C35 C30 C31 1.6(8) . . . . ?
C34 C35 C30 C29 -177.6(6) . . . . ?
C34 C33 C32 C31 1.6(11) . . . . ?
C43 C42 C41 C40 -3.1(11) . . . . ?
C28 C23 C24 C25 -2.3(9) . . . . ?
C28 C27 C26 C25 1.0(14) . . . . ?
C30 C35 C34 C33 -1.0(8) . . . . ?
C30 C31 C32 C33 -1.0(12) . . . . ?
C12 C13 C8 C7 -178.3(7) . . . . ?
C12 C13 C8 C9 4.9(9) . . . . ?
C1 C14 C13 C12 174.1(6) . . . . ?
C1 C14 C13 C8 -2.9(8) . . . . ?
C1 C14 C15 N1 113.4(7) . . . . ?
C1 C6 C7 C8 -3.5(13) . . . . ?
C1 C6 C5 C4 -3(2) . . . . ?
C1 C2 C3 C4 1.4(15) . . . . ?
C31 C30 C29 C28 -179.3(6) . . . . ?
C24 C23 C28 C29 -179.7(6) . . . . ?
C24 C23 C28 C27 2.0(9) . . . . ?
C24 C25 C26 C27 -1.3(14) . . . . ?
C29 C28 C27 C26 -179.6(8) . . . . ?
C29 C30 C31 C32 178.6(7) . . . . ?
C6 C1 C2 C3 -1.8(12) . . . . ?
C6 C7 C8 C13 4.4(13) . . . . ?
C6 C7 C8 C9 -179.0(9) . . . . ?
C6 C5 C4 C3 3(3) . . . . ?
C7 C6 C5 C4 178.0(15) . . . . ?
C7 C8 C9 C10 178.7(11) . . . . ?
C27 C28 C29 C30 177.6(7) . . . . ?
C8 C13 C12 C11 -2.8(9) . . . . ?
C2 C1 C6 C7 -178.7(8) . . . . ?
C2 C1 C6 C5 2.5(11) . . . . ?
C2 C3 C4 C5 -2(2) . . . . ?
C5 C6 C7 C8 175.3(9) . . . . ?
C11 C10 C9 C8 2(2) . . . . ?
C9 C10 C11 C12 0.2(17) . . . . ?
