#------------------------------------------------------------------------------
#$Date: 2021-06-05 21:39:54 +0300 (Sat, 05 Jun 2021) $
#$Revision: 266038 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/71/7707146.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_7707146
loop_
_publ_author_name
'Lobana, Tarlok S.'
'Indoria, Shikha'
'Sood, Henna'
'Arora, Daljit S.'
'Kaur, Manpreet'
'Jasinski, Jerry P.'
_publ_section_title
;
 Synthesis of (3-nitro-2-oxo-benzaldehyde thiosemicarbazonato)-zinc(II)
 complexes: the position of nitro group in phenyl ring alters
 antimicrobial activity against K. pneumoniae 1, S.
 typhimurium 2, MRSA and C. albicans.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6823
_journal_page_last               6833
_journal_paper_doi               10.1039/d1dt00657f
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C26 H18 N6 O3 S Zn'
_chemical_formula_sum            'C26 H18 N6 O3 S Zn'
_chemical_formula_weight         559.89
_chemical_name_systematic        JPL-175
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-03-25 deposited with the CCDC.	2021-04-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.729(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.5596(7)
_cell_length_b                   30.0912(14)
_cell_length_c                   9.0688(5)
_cell_measurement_reflns_used    4181
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      31.3530
_cell_measurement_theta_min      3.5640
_cell_volume                     2406.1(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.0416
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_unetI/netI     0.0477
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            12495
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.101
_diffrn_reflns_theta_min         3.324
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.150
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87620
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light red'
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.910
_refine_diff_density_min         -0.676
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         5292
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.163
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0567
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0345P)²+2.3107P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1147
_refine_ls_wR_factor_ref         0.1246
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4288
_reflns_number_total             5292
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00657f2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7707144--7707147.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7707146
_shelx_shelxl_version_number     2018/3
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.55277(5) 0.62547(2) 0.25993(5) 0.03534(13) Uani 1 1 d . . . . .
S1 S 0.45037(15) 0.65542(4) -0.00017(12) 0.0602(3) Uani 1 1 d . . . . .
O1 O 0.7193(3) 0.62124(7) 0.4798(3) 0.0376(5) Uani 1 1 d . . . . .
O2 O 0.9779(3) 0.57906(10) 0.6620(4) 0.0598(8) Uani 1 1 d . . . . .
O3 O 0.9970(5) 0.57570(12) 0.9054(4) 0.0884(12) Uani 1 1 d . . . . .
N1 N 0.2671(4) 0.72453(10) -0.0638(3) 0.0417(7) Uani 1 1 d . . . . .
H1 H 0.245296 0.713423 -0.159889 0.050 Uiso 1 1 calc R U . . .
N2 N 0.4017(3) 0.71475(9) 0.2041(3) 0.0371(7) Uani 1 1 d . . . . .
N3 N 0.5059(3) 0.68823(9) 0.3210(3) 0.0325(6) Uani 1 1 d . . . . .
N4 N 0.3984(3) 0.58102(9) 0.2935(3) 0.0368(6) Uani 1 1 d . . . . .
N5 N 0.6321(3) 0.56349(10) 0.2030(3) 0.0370(7) Uani 1 1 d . . . . .
N6 N 0.9529(4) 0.59427(11) 0.7743(4) 0.0502(8) Uani 1 1 d . . . . .
C1 C 0.3716(4) 0.70070(11) 0.0598(4) 0.0347(7) Uani 1 1 d . . . . .
C2 C 0.5643(4) 0.70695(11) 0.4589(4) 0.0364(8) Uani 1 1 d . . . . .
H2 H 0.529806 0.736044 0.467863 0.044 Uiso 1 1 calc R U . . .
C3 C 0.6777(4) 0.68794(11) 0.6019(4) 0.0365(7) Uani 1 1 d . . . . .
C4 C 0.7531(4) 0.64644(11) 0.6033(4) 0.0326(7) Uani 1 1 d . . . . .
C5 C 0.8664(4) 0.63531(12) 0.7558(4) 0.0415(8) Uani 1 1 d . . . . .
C6 C 0.8978(5) 0.66042(14) 0.8929(5) 0.0558(11) Uani 1 1 d . . . . .
H6 H 0.971999 0.650609 0.991678 0.067 Uiso 1 1 calc R U . . .
C7 C 0.8214(6) 0.69949(16) 0.8857(5) 0.0680(14) Uani 1 1 d . . . . .
H7 H 0.842765 0.717162 0.978675 0.082 Uiso 1 1 calc R U . . .
C8 C 0.7125(5) 0.71267(14) 0.7402(4) 0.0540(11) Uani 1 1 d . . . . .
H8 H 0.659628 0.739732 0.735214 0.065 Uiso 1 1 calc R U . . .
C9 C 0.1906(4) 0.76385(12) -0.0585(4) 0.0373(8) Uani 1 1 d . . . . .
C10 C 0.0521(5) 0.77192(15) -0.1831(5) 0.0547(11) Uani 1 1 d . . . . .
H10 H 0.014130 0.751248 -0.268587 0.066 Uiso 1 1 calc R U . . .
C11 C -0.0313(5) 0.80953(16) -0.1844(5) 0.0594(12) Uani 1 1 d . . . . .
H11 H -0.126241 0.814283 -0.269969 0.071 Uiso 1 1 calc R U . . .
C12 C 0.0220(5) 0.84001(14) -0.0632(5) 0.0479(9) Uani 1 1 d . . . . .
H12 H -0.036614 0.865509 -0.063233 0.058 Uiso 1 1 calc R U . . .
C13 C 0.1613(4) 0.83339(12) 0.0587(4) 0.0423(8) Uani 1 1 d . . . . .
H13 H 0.198937 0.854790 0.141769 0.051 Uiso 1 1 calc R U . . .
C14 C 0.2474(4) 0.79611(12) 0.0622(4) 0.0395(8) Uani 1 1 d . . . . .
H14 H 0.344255 0.792345 0.145759 0.047 Uiso 1 1 calc R U . . .
C15 C 0.4336(4) 0.53761(11) 0.2814(4) 0.0361(8) Uani 1 1 d . . . . .
C16 C 0.2836(4) 0.59054(14) 0.3349(5) 0.0476(9) Uani 1 1 d . . . . .
H16 H 0.258664 0.620790 0.342303 0.057 Uiso 1 1 calc R U . . .
C17 C 0.1980(5) 0.55741(16) 0.3679(5) 0.0595(11) Uani 1 1 d . . . . .
H17 H 0.116053 0.565285 0.397269 0.071 Uiso 1 1 calc R U . . .
C18 C 0.2315(5) 0.51379(16) 0.3583(5) 0.0607(12) Uani 1 1 d . . . . .
H18 H 0.174080 0.491161 0.382066 0.073 Uiso 1 1 calc R U . . .
C19 C 0.3521(5) 0.50262(13) 0.3126(5) 0.0475(9) Uani 1 1 d . . . . .
C20 C 0.3955(5) 0.45789(13) 0.2986(5) 0.0595(12) Uani 1 1 d . . . . .
H20 H 0.343819 0.434090 0.324633 0.071 Uiso 1 1 calc R U . . .
C21 C 0.5081(5) 0.44890(13) 0.2490(5) 0.0600(13) Uani 1 1 d . . . . .
H21 H 0.532620 0.418816 0.238020 0.072 Uiso 1 1 calc R U . . .
C22 C 0.5929(4) 0.48398(12) 0.2121(4) 0.0463(9) Uani 1 1 d . . . . .
C23 C 0.7102(5) 0.47678(14) 0.1587(5) 0.0574(12) Uani 1 1 d . . . . .
H23 H 0.737629 0.447344 0.142905 0.069 Uiso 1 1 calc R U . . .
C24 C 0.7848(5) 0.51195(15) 0.1295(5) 0.0586(12) Uani 1 1 d . . . . .
H24 H 0.864389 0.507251 0.092987 0.070 Uiso 1 1 calc R U . . .
C25 C 0.7437(4) 0.55510(14) 0.1535(5) 0.0501(10) Uani 1 1 d . . . . .
H25 H 0.797561 0.579405 0.133789 0.060 Uiso 1 1 calc R U . . .
C26 C 0.5575(4) 0.52853(11) 0.2310(4) 0.0362(8) Uani 1 1 d . . . . .
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'
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
O1 Zn1 N3 87.86(9) . . ?
O1 Zn1 N4 98.47(10) . . ?
N3 Zn1 N4 107.85(11) . . ?
O1 Zn1 N5 88.03(10) . . ?
N3 Zn1 N5 172.21(11) . . ?
N4 Zn1 N5 79.32(11) . . ?
O1 Zn1 S1 151.30(8) . . ?
N3 Zn1 S1 82.51(8) . . ?
N4 Zn1 S1 110.21(9) . . ?
N5 Zn1 S1 98.06(8) . . ?
C1 S1 Zn1 92.81(11) . . ?
C4 O1 Zn1 131.3(2) . . ?
C1 N1 C9 129.4(3) . . ?
C1 N1 H1 115.3 . . ?
C9 N1 H1 115.3 . . ?
C1 N2 N3 113.3(3) . . ?
C2 N3 N2 113.8(3) . . ?
C2 N3 Zn1 127.1(2) . . ?
N2 N3 Zn1 119.0(2) . . ?
C16 N4 C15 119.2(3) . . ?
C16 N4 Zn1 127.6(3) . . ?
C15 N4 Zn1 113.0(2) . . ?
C25 N5 C26 117.8(3) . . ?
C25 N5 Zn1 130.4(3) . . ?
C26 N5 Zn1 111.7(2) . . ?
O2 N6 O3 122.0(4) . . ?
O2 N6 C5 120.4(3) . . ?
O3 N6 C5 117.6(4) . . ?
N2 C1 N1 117.3(3) . . ?
N2 C1 S1 128.0(2) . . ?
N1 C1 S1 114.7(2) . . ?
N3 C2 C3 126.2(3) . . ?
N3 C2 H2 116.9 . . ?
C3 C2 H2 116.9 . . ?
C8 C3 C4 121.0(3) . . ?
C8 C3 C2 115.7(3) . . ?
C4 C3 C2 123.3(3) . . ?
O1 C4 C5 123.1(3) . . ?
O1 C4 C3 123.2(3) . . ?
C5 C4 C3 113.7(3) . . ?
C6 C5 C4 124.1(3) . . ?
C6 C5 N6 116.2(3) . . ?
C4 C5 N6 119.6(3) . . ?
C7 C6 C5 119.9(4) . . ?
C7 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C6 C7 C8 118.7(4) . . ?
C6 C7 H7 120.6 . . ?
C8 C7 H7 120.6 . . ?
C3 C8 C7 122.5(4) . . ?
C3 C8 H8 118.7 . . ?
C7 C8 H8 118.7 . . ?
C10 C9 N1 117.7(3) . . ?
C10 C9 C14 118.2(3) . . ?
N1 C9 C14 124.1(3) . . ?
C11 C10 C9 121.0(4) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C12 C11 C10 120.5(4) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C12 C13 119.4(4) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C12 C13 C14 121.2(4) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C13 C14 C9 119.6(3) . . ?
C13 C14 H14 120.2 . . ?
C9 C14 H14 120.2 . . ?
N4 C15 C19 122.0(3) . . ?
N4 C15 C26 117.5(3) . . ?
C19 C15 C26 120.5(3) . . ?
N4 C16 C17 121.8(4) . . ?
N4 C16 H16 119.1 . . ?
C17 C16 H16 119.1 . . ?
C18 C17 C16 120.3(4) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C19 119.2(4) . . ?
C17 C18 H18 120.4 . . ?
C19 C18 H18 120.4 . . ?
C15 C19 C18 117.5(4) . . ?
C15 C19 C20 119.1(4) . . ?
C18 C19 C20 123.3(4) . . ?
C21 C20 C19 121.1(4) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C20 C21 C22 121.6(4) . . ?
C20 C21 H21 119.2 . . ?
C22 C21 H21 119.2 . . ?
C23 C22 C26 116.9(4) . . ?
C23 C22 C21 124.2(4) . . ?
C26 C22 C21 118.9(4) . . ?
C24 C23 C22 119.9(4) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C23 C24 C25 119.5(4) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
N5 C25 C24 122.6(4) . . ?
N5 C25 H25 118.7 . . ?
C24 C25 H25 118.7 . . ?
N5 C26 C22 123.3(3) . . ?
N5 C26 C15 117.9(3) . . ?
C22 C26 C15 118.8(3) . . ?
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 O1 2.018(2) . ?
Zn1 N3 2.065(3) . ?
Zn1 N4 2.099(3) . ?
Zn1 N5 2.150(3) . ?
Zn1 S1 2.3558(10) . ?
S1 C1 1.743(4) . ?
O1 C4 1.286(4) . ?
O2 N6 1.221(4) . ?
O3 N6 1.232(4) . ?
N1 C1 1.380(4) . ?
N1 C9 1.401(4) . ?
N1 H1 0.8800 . ?
N2 C1 1.297(4) . ?
N2 N3 1.392(4) . ?
N3 C2 1.286(4) . ?
N4 C16 1.322(5) . ?
N4 C15 1.364(4) . ?
N5 C25 1.332(5) . ?
N5 C26 1.349(5) . ?
N6 C5 1.459(5) . ?
C2 C3 1.448(4) . ?
C2 H2 0.9500 . ?
C3 C8 1.384(5) . ?
C3 C4 1.440(5) . ?
C4 C5 1.428(5) . ?
C5 C6 1.385(5) . ?
C6 C7 1.372(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.386(5) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.391(5) . ?
C9 C14 1.406(5) . ?
C10 C11 1.381(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.370(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.377(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.384(5) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C19 1.402(5) . ?
C15 C26 1.450(5) . ?
C16 C17 1.393(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.362(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.409(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.428(6) . ?
C20 C21 1.345(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.446(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.400(6) . ?
C22 C26 1.410(5) . ?
C23 C24 1.358(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.398(6) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C2 H2 N1 0.95 2.69 3.452(5) 137.6 4_576 yes
C12 H12 O1 0.95 2.54 3.279(5) 134.7 4_475 yes
C12 H12 O2 0.95 2.60 3.309(5) 131.7 4_475 yes
C18 H18 O2 0.95 2.51 3.400(5) 156.6 3_666 yes
C23 H23 O3 0.95 2.82 3.453(6) 124.7 3_766 yes
C24 H24 O3 0.95 2.82 3.452(5) 124.5 3_766 yes
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 N2 N3 C2 164.0(3) . . . . ?
C1 N2 N3 Zn1 -15.3(4) . . . . ?
N3 N2 C1 N1 178.8(3) . . . . ?
N3 N2 C1 S1 -2.7(5) . . . . ?
C9 N1 C1 N2 3.1(6) . . . . ?
C9 N1 C1 S1 -175.5(3) . . . . ?
Zn1 S1 C1 N2 15.1(4) . . . . ?
Zn1 S1 C1 N1 -166.4(3) . . . . ?
N2 N3 C2 C3 -178.6(3) . . . . ?
Zn1 N3 C2 C3 0.6(6) . . . . ?
N3 C2 C3 C8 -173.9(4) . . . . ?
N3 C2 C3 C4 7.1(6) . . . . ?
Zn1 O1 C4 C5 172.8(3) . . . . ?
Zn1 O1 C4 C3 -5.5(5) . . . . ?
C8 C3 C4 O1 176.4(4) . . . . ?
C2 C3 C4 O1 -4.7(5) . . . . ?
C8 C3 C4 C5 -2.1(5) . . . . ?
C2 C3 C4 C5 176.9(3) . . . . ?
O1 C4 C5 C6 -175.5(4) . . . . ?
C3 C4 C5 C6 3.0(5) . . . . ?
O1 C4 C5 N6 2.0(5) . . . . ?
C3 C4 C5 N6 -179.5(3) . . . . ?
O2 N6 C5 C6 -152.3(4) . . . . ?
O3 N6 C5 C6 28.6(5) . . . . ?
O2 N6 C5 C4 30.0(5) . . . . ?
O3 N6 C5 C4 -149.1(4) . . . . ?
C4 C5 C6 C7 -2.4(7) . . . . ?
N6 C5 C6 C7 180.0(4) . . . . ?
C5 C6 C7 C8 0.7(8) . . . . ?
C4 C3 C8 C7 0.7(7) . . . . ?
C2 C3 C8 C7 -178.3(4) . . . . ?
C6 C7 C8 C3 0.0(8) . . . . ?
C1 N1 C9 C10 -154.8(4) . . . . ?
C1 N1 C9 C14 27.1(6) . . . . ?
N1 C9 C10 C11 178.7(4) . . . . ?
C14 C9 C10 C11 -3.1(6) . . . . ?
C9 C10 C11 C12 0.7(7) . . . . ?
C10 C11 C12 C13 1.4(7) . . . . ?
C11 C12 C13 C14 -1.0(6) . . . . ?
C12 C13 C14 C9 -1.5(6) . . . . ?
C10 C9 C14 C13 3.5(5) . . . . ?
N1 C9 C14 C13 -178.5(3) . . . . ?
C16 N4 C15 C19 -0.5(5) . . . . ?
Zn1 N4 C15 C19 174.7(3) . . . . ?
C16 N4 C15 C26 178.2(3) . . . . ?
Zn1 N4 C15 C26 -6.6(4) . . . . ?
C15 N4 C16 C17 0.6(6) . . . . ?
Zn1 N4 C16 C17 -173.8(3) . . . . ?
N4 C16 C17 C18 0.1(6) . . . . ?
C16 C17 C18 C19 -0.8(7) . . . . ?
N4 C15 C19 C18 -0.3(5) . . . . ?
C26 C15 C19 C18 -178.9(3) . . . . ?
N4 C15 C19 C20 -179.7(3) . . . . ?
C26 C15 C19 C20 1.7(5) . . . . ?
C17 C18 C19 C15 0.9(6) . . . . ?
C17 C18 C19 C20 -179.8(4) . . . . ?
C15 C19 C20 C21 -3.0(6) . . . . ?
C18 C19 C20 C21 177.6(4) . . . . ?
C19 C20 C21 C22 1.7(6) . . . . ?
C20 C21 C22 C23 -179.4(4) . . . . ?
C20 C21 C22 C26 1.0(6) . . . . ?
C26 C22 C23 C24 0.7(5) . . . . ?
C21 C22 C23 C24 -179.0(4) . . . . ?
C22 C23 C24 C25 0.2(6) . . . . ?
C26 N5 C25 C24 0.3(5) . . . . ?
Zn1 N5 C25 C24 176.7(3) . . . . ?
C23 C24 C25 N5 -0.7(6) . . . . ?
C25 N5 C26 C22 0.7(5) . . . . ?
Zn1 N5 C26 C22 -176.4(3) . . . . ?
C25 N5 C26 C15 -178.6(3) . . . . ?
Zn1 N5 C26 C15 4.3(3) . . . . ?
C23 C22 C26 N5 -1.1(5) . . . . ?
C21 C22 C26 N5 178.5(3) . . . . ?
C23 C22 C26 C15 178.1(3) . . . . ?
C21 C22 C26 C15 -2.2(5) . . . . ?
N4 C15 C26 N5 1.5(4) . . . . ?
C19 C15 C26 N5 -179.8(3) . . . . ?
N4 C15 C26 C22 -177.8(3) . . . . ?
C19 C15 C26 C22 0.9(5) . . . . ?
