#------------------------------------------------------------------------------
#$Date: 2021-06-05 21:39:54 +0300 (Sat, 05 Jun 2021) $
#$Revision: 266038 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/71/7707144.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_7707144
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         'C24 H18 N6 O3 S Zn'
_chemical_formula_sum            'C24 H18 N6 O3 S Zn'
_chemical_formula_weight         535.87
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2015-04-29
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2021-03-24 deposited with the CCDC.	2021-04-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.63257(14)
_cell_length_b                   16.0028(3)
_cell_length_c                   31.8147(5)
_cell_measurement_reflns_used    14803
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      71.5080
_cell_measurement_theta_min      4.6840
_cell_volume                     4904.18(14)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0416
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -2.00   36.00   1.0000    1.5800
omega____ theta____ kappa____ phi______ frames
    -      -33.5000   37.0000    0.0000 38

#__ type_ start__ end____ width___ exp.time_
  2 omega    5.00   34.00   1.0000    1.5800
omega____ theta____ kappa____ phi______ frames
    -      -33.5000   37.0000  -30.0000 29

#__ type_ start__ end____ width___ exp.time_
  3 omega    7.00   33.00   1.0000    1.5800
omega____ theta____ kappa____ phi______ frames
    -      -33.5000   77.0000    0.0000 26

#__ type_ start__ end____ width___ exp.time_
  4 omega   77.00  103.00   1.0000    1.5800
omega____ theta____ kappa____ phi______ frames
    -       35.1697  178.0000  -30.0000 26

#__ type_ start__ end____ width___ exp.time_
  5 omega  108.00  138.00   1.0000    6.3250
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000    0.0000 30

#__ type_ start__ end____ width___ exp.time_
  6 omega   99.00  176.00   1.0000    6.3250
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000   60.0000 77

#__ type_ start__ end____ width___ exp.time_
  7 omega  107.00  158.00   1.0000    6.3250
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000  -90.0000 51

#__ type_ start__ end____ width___ exp.time_
  8 omega   96.00  178.00   1.0000    6.3250
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000 -180.0000 82

#__ type_ start__ end____ width___ exp.time_
  9 omega   81.00  106.00   1.0000    6.3250
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000  -30.0000 25

#__ type_ start__ end____ width___ exp.time_
 10 omega   68.00  115.00   1.0000    6.3250
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  -60.0000 47

#__ type_ start__ end____ width___ exp.time_
 11 omega   79.00  105.00   1.0000    6.3250
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
 12 omega   45.00   98.00   1.0000    6.3250
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000 -180.0000 53

#__ type_ start__ end____ width___ exp.time_
 13 omega   50.00   76.00   1.0000    6.3250
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
 14 omega   42.00  106.00   1.0000    6.3250
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000  -90.0000 64

#__ type_ start__ end____ width___ exp.time_
 15 omega   59.00   88.00   1.0000    6.3250
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000    0.0000 29

#__ type_ start__ end____ width___ exp.time_
 16 omega   54.00  116.00   1.0000    6.3250
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000   30.0000 62

#__ type_ start__ end____ width___ exp.time_
 17 omega   62.00  109.00   1.0000    6.3250
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000   30.0000 47

#__ type_ start__ end____ width___ exp.time_
 18 omega   58.00  135.00   1.0000    6.3250
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000  120.0000 77

#__ type_ start__ end____ width___ exp.time_
 19 omega   72.00  113.00   1.0000    6.3250
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  150.0000 41

#__ type_ start__ end____ width___ exp.time_
 20 omega   52.00   91.00   1.0000    6.3250
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  120.0000 39

#__ type_ start__ end____ width___ exp.time_
 21 omega   41.00   92.00   1.0000    6.3250
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000   90.0000 51

#__ type_ start__ end____ width___ exp.time_
 22 omega   53.00   79.00   1.0000    6.3250
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000  -30.0000 26

#__ type_ start__ end____ width___ exp.time_
 23 omega   46.00   96.00   1.0000    6.3250
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  -30.0000 50

#__ type_ start__ end____ width___ exp.time_
 24 omega   39.00   86.00   1.0000    6.3250
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -120.0000 47

#__ type_ start__ end____ width___ exp.time_
 25 omega   38.00   65.00   1.0000    6.3250
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -60.0000 27

#__ type_ start__ end____ width___ exp.time_
 26 omega   11.00   37.00   1.0000    1.5800
omega____ theta____ kappa____ phi______ frames
    -       35.1697  -96.0000  -53.0000 26

#__ type_ start__ end____ width___ exp.time_
 27 omega   45.00   72.00   1.0000    1.5800
omega____ theta____ kappa____ phi______ frames
    -       35.1697  -96.0000  -53.0000 27

#__ type_ start__ end____ width___ exp.time_
 28 omega   49.00   74.00   1.0000    1.5800
omega____ theta____ kappa____ phi______ frames
    -       35.1697  -99.0000   30.0000 25

#__ type_ start__ end____ width___ exp.time_
 29 omega   30.00   71.00   1.0000    1.5800
omega____ theta____ kappa____ phi______ frames
    -       35.1697  -99.0000  120.0000 41

#__ type_ start__ end____ width___ exp.time_
 30 omega   92.00  176.00   1.0000    6.3250
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000  120.0000 84

#__ type_ start__ end____ width___ exp.time_
 31 omega   -4.00   74.00   1.0000    1.5800
omega____ theta____ kappa____ phi______ frames
    -       35.1697  -99.0000 -150.0000 78

#__ type_ start__ end____ width___ exp.time_
 32 omega  -45.00   -2.00   1.0000    1.5800
omega____ theta____ kappa____ phi______ frames
    -      -33.5000   37.0000  -30.0000 43

#__ type_ start__ end____ width___ exp.time_
 33 omega  -41.00  -12.00   1.0000    1.5800
omega____ theta____ kappa____ phi______ frames
    -      -33.5000   77.0000    0.0000 29

#__ type_ start__ end____ width___ exp.time_
 34 omega  -46.00  -16.00   1.0000    1.5800
omega____ theta____ kappa____ phi______ frames
    -      -33.5000   37.0000    0.0000 30

#__ type_ start__ end____ width___ exp.time_
 35 omega  -50.00   31.00   1.0000    1.5800
omega____ theta____ kappa____ phi______ frames
    -      -33.5000   57.0000 -120.0000 81

#__ type_ start__ end____ width___ exp.time_
 36 omega  -89.00  -17.00   1.0000    1.5800
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  -57.0000   90.0000 72

#__ type_ start__ end____ width___ exp.time_
 37 omega -100.00  -33.00   1.0000    1.5800
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  -57.0000   60.0000 67

#__ type_ start__ end____ width___ exp.time_
 38 omega -101.00  -39.00   1.0000    1.5800
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  -57.0000   30.0000 62

#__ type_ start__ end____ width___ exp.time_
 39 omega -102.00  -50.00   1.0000    1.5800
omega____ theta____ kappa____ phi______ frames
    -      -33.5000 -178.0000 -150.0000 52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Agilent, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0040365000
_diffrn_orient_matrix_UB_12      0.0336378000
_diffrn_orient_matrix_UB_13      -0.0453810000
_diffrn_orient_matrix_UB_21      -0.1597560000
_diffrn_orient_matrix_UB_22      0.0048178000
_diffrn_orient_matrix_UB_23      -0.0003820000
_diffrn_orient_matrix_UB_31      0.0071871000
_diffrn_orient_matrix_UB_32      0.0900021000
_diffrn_orient_matrix_UB_33      0.0169505000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            39891
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.355
_diffrn_reflns_theta_min         5.369
_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.509
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.19427
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_description       needle
_exptl_crystal_F_000             2192
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.905
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4723
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0418
_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)+(0.0509P)²+6.1879P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1067
_refine_ls_wR_factor_ref         0.1089
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4257
_reflns_number_total             4723
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00657f2.cif
_cod_data_source_block           jpl-162
_cod_depositor_comments
'Adding full bibliography for 7707144--7707147.cif.'
_cod_original_cell_volume        4904.17(13)
_cod_database_code               7707144
_shelxl_version_number           2014/6
_chemical_oxdiff_formula         'C18 H16 N6 O3 S Zn'
_chemical_oxdiff_usercomment     'Lobana's JPL-162'
_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.
;
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N3(H3), C2(H2), C4(H4), C5(H5), C6(H6), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C21(H21), C22(H22),
  C23(H23), C24(H24)
;
_olex2_exptl_crystal_mounting_method 'Nylon Loop'
_olex2_submission_original_sample_id JPL-162
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, 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 0.38450(3) 0.30370(2) 0.34957(2) 0.02235(11) Uani 1 1 d . . . . .
S1 S 0.20297(6) 0.38044(4) 0.37833(2) 0.03187(16) Uani 1 1 d . . . . .
O1 O 0.51796(18) 0.21356(11) 0.36186(6) 0.0271(4) Uani 1 1 d . . . . .
O2 O 0.5638(2) 0.04688(14) 0.36818(10) 0.0577(7) Uani 1 1 d . . . . .
O3 O 0.7577(2) 0.02685(13) 0.33662(8) 0.0476(5) Uani 1 1 d . . . . .
N1 N 0.5041(2) 0.38314(12) 0.38705(6) 0.0226(4) Uani 1 1 d . . . . .
N2 N 0.4464(2) 0.45809(13) 0.40053(7) 0.0254(4) Uani 1 1 d . . . . .
N3 N 0.2413(2) 0.52869(13) 0.41183(7) 0.0280(4) Uani 1 1 d . . . . .
H3 H 0.1574 0.5360 0.4015 0.034 Uiso 1 1 calc R . . . .
N4 N 0.6807(2) 0.06908(14) 0.35899(7) 0.0318(5) Uani 1 1 d . . . . .
N5 N 0.4393(2) 0.34344(13) 0.28890(6) 0.0273(4) Uani 1 1 d . . . . .
N6 N 0.2654(2) 0.22166(13) 0.30991(6) 0.0266(4) Uani 1 1 d . . . . .
C1 C 0.3105(2) 0.45922(15) 0.39783(7) 0.0232(5) Uani 1 1 d . . . . .
C2 C 0.6311(2) 0.37153(15) 0.39751(7) 0.0223(5) Uani 1 1 d . . . . .
H2 H 0.6783 0.4163 0.4109 0.027 Uiso 1 1 calc R . . . .
C3 C 0.7079(2) 0.29469(15) 0.39032(7) 0.0212(5) Uani 1 1 d . . . . .
C4 C 0.8477(3) 0.29518(16) 0.40233(8) 0.0281(5) Uani 1 1 d . . . . .
H4 H 0.8876 0.3459 0.4120 0.034 Uiso 1 1 calc R . . . .
C5 C 0.9297(3) 0.22437(18) 0.40061(9) 0.0330(6) Uani 1 1 d . . . . .
H5 H 1.0242 0.2265 0.4090 0.040 Uiso 1 1 calc R . . . .
C6 C 0.8718(3) 0.15025(17) 0.38638(8) 0.0303(6) Uani 1 1 d . . . . .
H6 H 0.9265 0.1009 0.3849 0.036 Uiso 1 1 calc R . . . .
C7 C 0.7342(3) 0.14873(15) 0.37447(7) 0.0243(5) Uani 1 1 d . . . . .
C8 C 0.6439(2) 0.21932(15) 0.37516(7) 0.0210(5) Uani 1 1 d . . . . .
C9 C 0.2865(3) 0.59000(15) 0.44060(7) 0.0249(5) Uani 1 1 d . . . . .
C10 C 0.3978(3) 0.57855(17) 0.46803(8) 0.0305(5) Uani 1 1 d . . . . .
H10 H 0.4507 0.5285 0.4671 0.037 Uiso 1 1 calc R . . . .
C11 C 0.4306(3) 0.64062(18) 0.49672(9) 0.0385(6) Uani 1 1 d . . . . .
H11 H 0.5058 0.6323 0.5156 0.046 Uiso 1 1 calc R . . . .
C12 C 0.3567(4) 0.71406(19) 0.49847(10) 0.0432(7) Uani 1 1 d . . . . .
H12 H 0.3806 0.7564 0.5181 0.052 Uiso 1 1 calc R . . . .
C13 C 0.2470(3) 0.72505(18) 0.47111(10) 0.0425(7) Uani 1 1 d . . . . .
H13 H 0.1950 0.7755 0.4722 0.051 Uiso 1 1 calc R . . . .
C14 C 0.2111(3) 0.66413(18) 0.44218(9) 0.0343(6) Uani 1 1 d . . . . .
H14 H 0.1355 0.6729 0.4235 0.041 Uiso 1 1 calc R . . . .
C15 C 0.5329(3) 0.40325(18) 0.28069(9) 0.0368(6) Uani 1 1 d . . . . .
H15 H 0.5822 0.4280 0.3033 0.044 Uiso 1 1 calc R . . . .
C16 C 0.5596(4) 0.4300(2) 0.23999(11) 0.0471(8) Uani 1 1 d . . . . .
H16 H 0.6282 0.4714 0.2347 0.057 Uiso 1 1 calc R . . . .
C17 C 0.4843(4) 0.3953(2) 0.20719(10) 0.0523(9) Uani 1 1 d . . . . .
H17 H 0.4972 0.4147 0.1792 0.063 Uiso 1 1 calc R . . . .
C18 C 0.3910(3) 0.3328(2) 0.21545(9) 0.0423(7) Uani 1 1 d . . . . .
H18 H 0.3409 0.3070 0.1932 0.051 Uiso 1 1 calc R . . . .
C19 C 0.3704(3) 0.30752(17) 0.25697(8) 0.0297(6) Uani 1 1 d . . . . .
C20 C 0.2728(3) 0.23942(17) 0.26880(8) 0.0296(5) Uani 1 1 d . . . . .
C21 C 0.1926(4) 0.1954(2) 0.23961(10) 0.0481(8) Uani 1 1 d . . . . .
H21 H 0.1977 0.2086 0.2105 0.058 Uiso 1 1 calc R . . . .
C22 C 0.1060(4) 0.1328(2) 0.25362(12) 0.0585(10) Uani 1 1 d . . . . .
H22 H 0.0505 0.1024 0.2342 0.070 Uiso 1 1 calc R . . . .
C23 C 0.1003(4) 0.1147(2) 0.29532(12) 0.0538(9) Uani 1 1 d . . . . .
H23 H 0.0417 0.0714 0.3054 0.065 Uiso 1 1 calc R . . . .
C24 C 0.1819(3) 0.16071(18) 0.32296(9) 0.0369(6) Uani 1 1 d . . . . .
H24 H 0.1779 0.1482 0.3521 0.044 Uiso 1 1 calc R . . . .
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 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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_
_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 S1 143.03(6) . . ?
O1 Zn1 N1 88.43(7) . . ?
O1 Zn1 N5 103.90(8) . . ?
O1 Zn1 N6 91.01(8) . . ?
N1 Zn1 S1 82.44(6) . . ?
N1 Zn1 N5 101.65(8) . . ?
N1 Zn1 N6 178.63(8) . . ?
N5 Zn1 S1 113.01(6) . . ?
N5 Zn1 N6 77.27(8) . . ?
N6 Zn1 S1 98.74(6) . . ?
C1 S1 Zn1 94.31(8) . . ?
C8 O1 Zn1 128.82(16) . . ?
N2 N1 Zn1 118.77(14) . . ?
C2 N1 Zn1 125.90(17) . . ?
C2 N1 N2 115.2(2) . . ?
C1 N2 N1 112.97(19) . . ?
C1 N3 H3 115.7 . . ?
C1 N3 C9 128.6(2) . . ?
C9 N3 H3 115.7 . . ?
O2 N4 O3 122.5(2) . . ?
O2 N4 C7 120.0(2) . . ?
O3 N4 C7 117.5(2) . . ?
C15 N5 Zn1 124.35(19) . . ?
C15 N5 C19 119.4(2) . . ?
C19 N5 Zn1 116.22(17) . . ?
C20 N6 Zn1 114.48(18) . . ?
C24 N6 Zn1 125.90(18) . . ?
C24 N6 C20 119.5(2) . . ?
N2 C1 S1 127.26(19) . . ?
N2 C1 N3 118.4(2) . . ?
N3 C1 S1 114.36(18) . . ?
N1 C2 H2 117.7 . . ?
N1 C2 C3 124.6(2) . . ?
C3 C2 H2 117.7 . . ?
C4 C3 C2 116.3(2) . . ?
C4 C3 C8 120.6(2) . . ?
C8 C3 C2 122.9(2) . . ?
C3 C4 H4 118.9 . . ?
C5 C4 C3 122.3(2) . . ?
C5 C4 H4 118.9 . . ?
C4 C5 H5 120.5 . . ?
C4 C5 C6 119.0(2) . . ?
C6 C5 H5 120.5 . . ?
C5 C6 H6 120.3 . . ?
C7 C6 C5 119.4(2) . . ?
C7 C6 H6 120.3 . . ?
C6 C7 N4 116.6(2) . . ?
C6 C7 C8 124.6(2) . . ?
C8 C7 N4 118.8(2) . . ?
O1 C8 C3 125.0(2) . . ?
O1 C8 C7 120.8(2) . . ?
C7 C8 C3 114.1(2) . . ?
C10 C9 N3 123.5(2) . . ?
C14 C9 N3 117.1(2) . . ?
C14 C9 C10 119.4(2) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 C9 119.6(3) . . ?
C11 C10 H10 120.2 . . ?
C10 C11 H11 119.3 . . ?
C12 C11 C10 121.4(3) . . ?
C12 C11 H11 119.3 . . ?
C11 C12 H12 120.7 . . ?
C11 C12 C13 118.7(3) . . ?
C13 C12 H12 120.7 . . ?
C12 C13 H13 119.3 . . ?
C12 C13 C14 121.4(3) . . ?
C14 C13 H13 119.3 . . ?
C9 C14 H14 120.2 . . ?
C13 C14 C9 119.6(3) . . ?
C13 C14 H14 120.2 . . ?
N5 C15 H15 119.1 . . ?
N5 C15 C16 121.8(3) . . ?
C16 C15 H15 119.1 . . ?
C15 C16 H16 120.6 . . ?
C17 C16 C15 118.7(3) . . ?
C17 C16 H16 120.6 . . ?
C16 C17 H17 120.3 . . ?
C18 C17 C16 119.4(3) . . ?
C18 C17 H17 120.3 . . ?
C17 C18 H18 120.5 . . ?
C17 C18 C19 119.1(3) . . ?
C19 C18 H18 120.5 . . ?
N5 C19 C18 121.5(3) . . ?
N5 C19 C20 115.7(2) . . ?
C18 C19 C20 122.8(3) . . ?
N6 C20 C19 115.8(2) . . ?
N6 C20 C21 120.8(3) . . ?
C21 C20 C19 123.4(3) . . ?
C20 C21 H21 120.5 . . ?
C22 C21 C20 119.1(3) . . ?
C22 C21 H21 120.5 . . ?
C21 C22 H22 120.2 . . ?
C23 C22 C21 119.7(3) . . ?
C23 C22 H22 120.2 . . ?
C22 C23 H23 120.6 . . ?
C22 C23 C24 118.8(3) . . ?
C24 C23 H23 120.6 . . ?
N6 C24 C23 122.2(3) . . ?
N6 C24 H24 118.9 . . ?
C23 C24 H24 118.9 . . ?
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 S1 2.3245(7) . ?
Zn1 O1 1.9715(17) . ?
Zn1 N1 2.0891(19) . ?
Zn1 N5 2.099(2) . ?
Zn1 N6 2.152(2) . ?
S1 C1 1.745(2) . ?
O1 C8 1.288(3) . ?
O2 N4 1.216(3) . ?
O3 N4 1.230(3) . ?
N1 N2 1.389(3) . ?
N1 C2 1.281(3) . ?
N2 C1 1.312(3) . ?
N3 H3 0.8800 . ?
N3 C1 1.371(3) . ?
N3 C9 1.411(3) . ?
N4 C7 1.461(3) . ?
N5 C15 1.341(4) . ?
N5 C19 1.343(3) . ?
N6 C20 1.340(3) . ?
N6 C24 1.330(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.454(3) . ?
C3 C4 1.399(3) . ?
C3 C8 1.438(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.382(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.386(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.379(4) . ?
C7 C8 1.426(3) . ?
C9 C10 1.394(4) . ?
C9 C14 1.392(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.386(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.375(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.380(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.384(4) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.388(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.387(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.370(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.395(4) . ?
C19 C20 1.488(4) . ?
C20 C21 1.398(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.378(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.359(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.391(4) . ?
C24 H24 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
C14 H14 O1 0.95 2.54 3.468(3) 165.0 7_665
C15 H15 O3 0.95 2.45 3.339(4) 155.8 7_765
C17 H17 O2 0.95 2.66 3.442(4) 139.5 4_655
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 S1 C1 N2 -11.6(2) . . . . ?
Zn1 S1 C1 N3 168.90(17) . . . . ?
Zn1 O1 C8 C3 10.4(3) . . . . ?
Zn1 O1 C8 C7 -167.47(17) . . . . ?
Zn1 N1 N2 C1 18.2(3) . . . . ?
Zn1 N1 C2 C3 -9.8(3) . . . . ?
Zn1 N5 C15 C16 -176.6(2) . . . . ?
Zn1 N5 C19 C18 175.6(2) . . . . ?
Zn1 N5 C19 C20 -4.8(3) . . . . ?
Zn1 N6 C20 C19 5.0(3) . . . . ?
Zn1 N6 C20 C21 -175.1(2) . . . . ?
Zn1 N6 C24 C23 174.9(2) . . . . ?
O2 N4 C7 C6 141.4(3) . . . . ?
O2 N4 C7 C8 -40.4(4) . . . . ?
O3 N4 C7 C6 -38.9(3) . . . . ?
O3 N4 C7 C8 139.3(2) . . . . ?
N1 N2 C1 S1 -2.1(3) . . . . ?
N1 N2 C1 N3 177.4(2) . . . . ?
N1 C2 C3 C4 177.3(2) . . . . ?
N1 C2 C3 C8 -7.9(4) . . . . ?
N2 N1 C2 C3 173.9(2) . . . . ?
N3 C9 C10 C11 -176.7(2) . . . . ?
N3 C9 C14 C13 177.1(2) . . . . ?
N4 C7 C8 O1 -1.0(3) . . . . ?
N4 C7 C8 C3 -179.0(2) . . . . ?
N5 C15 C16 C17 1.8(4) . . . . ?
N5 C19 C20 N6 -0.2(3) . . . . ?
N5 C19 C20 C21 179.9(3) . . . . ?
N6 C20 C21 C22 -0.5(5) . . . . ?
C1 N3 C9 C10 -17.2(4) . . . . ?
C1 N3 C9 C14 165.3(2) . . . . ?
C2 N1 N2 C1 -165.2(2) . . . . ?
C2 C3 C4 C5 174.4(2) . . . . ?
C2 C3 C8 O1 8.3(4) . . . . ?
C2 C3 C8 C7 -173.7(2) . . . . ?
C3 C4 C5 C6 0.2(4) . . . . ?
C4 C3 C8 O1 -177.1(2) . . . . ?
C4 C3 C8 C7 0.8(3) . . . . ?
C4 C5 C6 C7 -0.2(4) . . . . ?
C5 C6 C7 N4 178.8(2) . . . . ?
C5 C6 C7 C8 0.7(4) . . . . ?
C6 C7 C8 O1 177.1(2) . . . . ?
C6 C7 C8 C3 -0.9(3) . . . . ?
C8 C3 C4 C5 -0.5(4) . . . . ?
C9 N3 C1 S1 157.8(2) . . . . ?
C9 N3 C1 N2 -21.8(4) . . . . ?
C9 C10 C11 C12 -0.8(4) . . . . ?
C10 C9 C14 C13 -0.5(4) . . . . ?
C10 C11 C12 C13 0.5(5) . . . . ?
C11 C12 C13 C14 -0.3(5) . . . . ?
C12 C13 C14 C9 0.2(4) . . . . ?
C14 C9 C10 C11 0.7(4) . . . . ?
C15 N5 C19 C18 -2.0(4) . . . . ?
C15 N5 C19 C20 177.6(2) . . . . ?
C15 C16 C17 C18 -3.3(5) . . . . ?
C16 C17 C18 C19 2.2(5) . . . . ?
C17 C18 C19 N5 0.4(4) . . . . ?
C17 C18 C19 C20 -179.1(3) . . . . ?
C18 C19 C20 N6 179.3(2) . . . . ?
C18 C19 C20 C21 -0.6(4) . . . . ?
C19 N5 C15 C16 0.8(4) . . . . ?
C19 C20 C21 C22 179.4(3) . . . . ?
C20 N6 C24 C23 -0.5(4) . . . . ?
C20 C21 C22 C23 -0.2(6) . . . . ?
C21 C22 C23 C24 0.5(6) . . . . ?
C22 C23 C24 N6 -0.1(5) . . . . ?
C24 N6 C20 C19 -179.0(2) . . . . ?
C24 N6 C20 C21 0.8(4) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 142.3 38.3 ?
2 0.000 0.500 0.500 142.3 38.3 ?
3 0.500 0.000 0.500 142.3 38.3 ?
4 0.500 0.500 0.000 142.3 38.3 ?
