# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_jpl-162
_database_code_depnum_ccdc_archive 'CCDC 2020647'
loop_
_audit_author_name
_audit_author_address
'Tarlok Singh Lobana'
;Guru Nanak Dev university 
India
;
_audit_update_record             
;
2021-03-24 deposited with the CCDC.	2021-04-15 downloaded from the CCDC.
;
_audit_creation_date             2015-04-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H18 N6 O3 S Zn'
_chemical_formula_sum            'C24 H18 N6 O3 S Zn'
_chemical_formula_weight         535.87
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C18 H16 N6 O3 S Zn'
_chemical_oxdiff_usercomment     "Lobana's JPL-162"
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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
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'

_cell_length_a                   9.63257(14)
_cell_length_b                   16.0028(3)
_cell_length_c                   31.8147(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4904.17(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    14803
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      71.5080
_cell_measurement_theta_min      4.6840
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_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_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2192
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_reflns_v_R_equivalents   ?
_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_source                   'Enhance (Cu) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4257
_reflns_number_total             4723
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)
;
_refine_diff_density_max         0.905
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0418
_refine_ls_restrained_S_all      1.082
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 . . . .


_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
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_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_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) . . . . ?

_smtbx_masks_special_details     ?
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 ?

_olex2_exptl_crystal_mounting_method 'Nylon Loop'
_olex2_submission_original_sample_id JPL-162
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_jpl-176
_database_code_depnum_ccdc_archive 'CCDC 2020649'
loop_
_audit_author_name
_audit_author_address
'Tarlok Singh Lobana'
;Guru Nanak Dev university 
India
;
_audit_update_record             
;
2021-03-24 deposited with the CCDC.	2021-04-15 downloaded from the CCDC.
;
_audit_creation_date             2016-06-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        JPL-176
_chemical_formula_moiety         '2(C22 H18 N6 O3 S Zn), 3(H2 O)'
_chemical_formula_sum            'C44 H42 N12 O9 S2 Zn2'
_chemical_formula_weight         1077.75
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C22 H24 N6 S O3 Zn'
_chemical_oxdiff_usercomment     "Lobana's JPL-176"
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.1163(8)
_cell_length_b                   13.7570(10)
_cell_length_c                   17.8138(9)
_cell_angle_alpha                109.265(6)
_cell_angle_beta                 94.725(5)
_cell_angle_gamma                113.463(7)
_cell_volume                     2491.7(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8041
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      31.5420
_cell_measurement_theta_min      3.4230
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.111
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69909
_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_absorpt_special_details   ?
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1108
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_av_unetI/netI     0.0802
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.890
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            34122
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.890
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         32.750
_diffrn_reflns_theta_min         3.029
_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 0.988
_diffrn_measured_fraction_theta_max 0.890
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -30.00    2.00   1.0000   15.0750
omega____ theta____ kappa____ phi______ frames
    -      -23.9612  -19.0000   30.0000 32

#__ type_ start__ end____ width___ exp.time_
  2 omega  -40.00   10.00   1.0000   15.0750
omega____ theta____ kappa____ phi______ frames
    -       25.9925  -77.0000    0.0000 50

#__ type_ start__ end____ width___ exp.time_
  3 omega  -43.00   -5.00   1.0000   15.0750
omega____ theta____ kappa____ phi______ frames
    -       25.9925  -19.0000  -60.0000 38

#__ type_ start__ end____ width___ exp.time_
  4 omega    6.00   35.00   1.0000   15.0750
omega____ theta____ kappa____ phi______ frames
    -       25.9925  -57.0000 -150.0000 29

#__ type_ start__ end____ width___ exp.time_
  5 omega    1.00   71.00   1.0000   15.0750
omega____ theta____ kappa____ phi______ frames
    -       25.9925   77.0000  -60.0000 70

#__ type_ start__ end____ width___ exp.time_
  6 omega    4.00   81.00   1.0000   15.0750
omega____ theta____ kappa____ phi______ frames
    -       25.9925   77.0000   30.0000 77

#__ type_ start__ end____ width___ exp.time_
  7 omega   -1.00   92.00   1.0000   15.0750
omega____ theta____ kappa____ phi______ frames
    -       25.9925   77.0000 -150.0000 93

#__ type_ start__ end____ width___ exp.time_
  8 omega  -24.00   65.00   1.0000   15.0750
omega____ theta____ kappa____ phi______ frames
    -       25.9925  -99.0000  120.0000 89

#__ type_ start__ end____ width___ exp.time_
  9 omega  -93.00  -37.00   1.0000   15.0750
omega____ theta____ kappa____ phi______ frames
    -      -23.9612  -19.0000   30.0000 56

#__ type_ start__ end____ width___ exp.time_
 10 omega  -89.00  -64.00   1.0000   15.0750
omega____ theta____ kappa____ phi______ frames
    -      -23.9612  -21.0000  -53.0000 25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0657882000
_diffrn_orient_matrix_UB_12      -0.0253338000
_diffrn_orient_matrix_UB_13      -0.0105153000
_diffrn_orient_matrix_UB_21      -0.0028598000
_diffrn_orient_matrix_UB_22      -0.0546561000
_diffrn_orient_matrix_UB_23      -0.0060520000
_diffrn_orient_matrix_UB_31      -0.0000456000
_diffrn_orient_matrix_UB_32      0.0110181000
_diffrn_orient_matrix_UB_33      0.0418034000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9944
_reflns_number_total             16383
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.971
_refine_diff_density_min         -0.806
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     633
_refine_ls_number_reflns         16383
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1163
_refine_ls_R_factor_gt           0.0665
_refine_ls_restrained_S_all      1.099
_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)+(0.0868P)²+0.5585P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1697
_refine_ls_wR_factor_ref         0.1905
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Free rotating group:
 O1SA(H1SA,H1SB), O1SB(H1SC,H1SD), O1SC(H1SE,H1SF)
2.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C9A(H9AA,H9AB)
2.c Aromatic/amide H refined with riding coordinates:
 N3(H3), C1(H1), C3(H3A), C4(H4), C5(H5), C13(H13), C14(H14), C15(H15),
 C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), N3A(H3AA), C1A(H1A),
 C3A(H3AB), C4A(H4A), C5A(H5A), C13A(H13A), C14A(H14A), C15A(H15A), C17A(H17A),
 C18A(H18A), C20A(H20A), C21A(H21A), C22A(H22A)
2.d Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C10A(H10D,H10E,H10F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 1.02627(4) 0.83063(3) 0.65969(2) 0.02345(10) Uani 1 1 d . . . . .
S1 S 1.13890(7) 0.90498(8) 0.57333(5) 0.02646(17) Uani 1 1 d . . . . .
O1 O 0.9727(2) 0.8721(2) 0.76188(15) 0.0334(6) Uani 1 1 d . . . . .
O2 O 1.0306(3) 0.9259(3) 0.92593(17) 0.0458(7) Uani 1 1 d . . . . .
O3 O 0.8546(3) 0.8268(3) 0.94606(18) 0.0477(8) Uani 1 1 d . . . . .
N1 N 0.8995(2) 0.8699(2) 0.60536(16) 0.0223(5) Uani 1 1 d . . . . .
N2 N 0.8956(3) 0.8575(2) 0.52413(16) 0.0236(5) Uani 1 1 d . . . . .
N3 N 1.0075(3) 0.8491(2) 0.42678(16) 0.0249(6) Uani 1 1 d . . . . .
H3 H 1.0805 0.8643 0.4156 0.030 Uiso 1 1 calc R . . . .
N4 N 1.1550(3) 0.7913(2) 0.71751(16) 0.0236(5) Uani 1 1 d . . . . .
N5 N 0.9381(3) 0.6498(3) 0.60214(18) 0.0290(6) Uani 1 1 d . . . . .
N6 N 0.9181(3) 0.8874(3) 0.91247(19) 0.0351(7) Uani 1 1 d . . . . .
C1 C 0.8234(3) 0.9035(3) 0.6391(2) 0.0260(7) Uani 1 1 d . . . . .
H1 H 0.7720 0.9201 0.6073 0.031 Uiso 1 1 calc R . . . .
C2 C 0.8106(3) 0.9178(3) 0.7216(2) 0.0253(6) Uani 1 1 d . . . . .
C3 C 0.7198(3) 0.9503(3) 0.7466(2) 0.0326(8) Uani 1 1 d . . . . .
H3A H 0.6737 0.9647 0.7095 0.039 Uiso 1 1 calc R . . . .
C4 C 0.6932(4) 0.9626(4) 0.8217(3) 0.0402(9) Uani 1 1 d . . . . .
H4 H 0.6308 0.9854 0.8362 0.048 Uiso 1 1 calc R . . . .
C5 C 0.7600(4) 0.9407(4) 0.8761(2) 0.0386(9) Uani 1 1 d . . . . .
H5 H 0.7419 0.9457 0.9277 0.046 Uiso 1 1 calc R . . . .
C6 C 0.8535(3) 0.9117(3) 0.8540(2) 0.0286(7) Uani 1 1 d . . . . .
C7 C 0.8854(3) 0.9002(3) 0.7779(2) 0.0252(6) Uani 1 1 d . . . . .
C8 C 1.0014(3) 0.8675(3) 0.50511(19) 0.0226(6) Uani 1 1 d . . . . .
C9 C 0.9018(3) 0.8061(3) 0.3599(2) 0.0293(7) Uani 1 1 d . . . . .
H9A H 0.8742 0.8664 0.3660 0.035 Uiso 1 1 calc R . . . .
H9B H 0.8323 0.7382 0.3617 0.035 Uiso 1 1 calc R . . . .
C10 C 0.9349(4) 0.7723(4) 0.2784(2) 0.0364(8) Uani 1 1 d . . . . .
H10A H 0.8612 0.7399 0.2338 0.055 Uiso 1 1 calc GR . . . .
H10B H 0.9648 0.7145 0.2732 0.055 Uiso 1 1 calc GR . . . .
H10C H 1.0001 0.8407 0.2753 0.055 Uiso 1 1 calc GR . . . .
C11 C 1.0065(3) 0.6012(3) 0.6256(2) 0.0281(7) Uani 1 1 d . . . . .
C12 C 1.1214(3) 0.6761(3) 0.6856(2) 0.0244(6) Uani 1 1 d . . . . .
C13 C 0.8301(3) 0.5810(4) 0.5485(3) 0.0378(8) Uani 1 1 d . . . . .
H13 H 0.7822 0.6143 0.5321 0.045 Uiso 1 1 calc R . . . .
C14 C 0.7825(4) 0.4597(4) 0.5144(3) 0.0501(11) Uani 1 1 d . . . . .
H14 H 0.7043 0.4128 0.4756 0.060 Uiso 1 1 calc R . . . .
C15 C 0.8488(4) 0.4111(4) 0.5372(3) 0.0498(11) Uani 1 1 d . . . . .
H15 H 0.8170 0.3295 0.5150 0.060 Uiso 1 1 calc R . . . .
C16 C 0.9652(4) 0.4811(3) 0.5938(3) 0.0371(8) Uani 1 1 d . . . . .
C17 C 1.0405(4) 0.4357(4) 0.6210(3) 0.0467(10) Uani 1 1 d . . . . .
H17 H 1.0127 0.3546 0.5996 0.056 Uiso 1 1 calc R . . . .
C18 C 1.1514(4) 0.5068(4) 0.6768(3) 0.0463(10) Uani 1 1 d . . . . .
H18 H 1.2012 0.4749 0.6927 0.056 Uiso 1 1 calc R . . . .
C19 C 1.1947(4) 0.6303(4) 0.7124(2) 0.0340(8) Uani 1 1 d . . . . .
C20 C 1.3039(4) 0.7078(4) 0.7739(3) 0.0410(9) Uani 1 1 d . . . . .
H20 H 1.3560 0.6803 0.7934 0.049 Uiso 1 1 calc R . . . .
C21 C 1.3358(4) 0.8223(4) 0.8060(2) 0.0365(8) Uani 1 1 d . . . . .
H21 H 1.4095 0.8753 0.8481 0.044 Uiso 1 1 calc R . . . .
C22 C 1.2580(3) 0.8611(3) 0.7759(2) 0.0279(7) Uani 1 1 d . . . . .
H22 H 1.2806 0.9413 0.7986 0.033 Uiso 1 1 calc R . . . .
Zn1A Zn 0.69900(4) 1.24201(4) 0.77170(2) 0.02622(11) Uani 1 1 d . . . . .
S1A S 0.73569(8) 1.14723(8) 0.64714(5) 0.02922(19) Uani 1 1 d . . . . .
O1A O 0.6064(2) 1.2003(3) 0.85149(16) 0.0353(6) Uani 1 1 d . . . . .
O2A O 0.5276(4) 1.2241(4) 1.0590(2) 0.0813(14) Uani 1 1 d . . . . .
O3A O 0.5920(3) 1.1209(4) 0.9758(2) 0.0586(9) Uani 1 1 d . . . . .
N1A N 0.5303(3) 1.1898(2) 0.69257(17) 0.0250(6) Uani 1 1 d . . . . .
N2A N 0.5283(3) 1.1760(3) 0.61141(17) 0.0257(6) Uani 1 1 d . . . . .
N3A N 0.6289(3) 1.1415(3) 0.50984(17) 0.0261(6) Uani 1 1 d . . . . .
H3AA H 0.6871 1.1239 0.4924 0.031 Uiso 1 1 calc R . . . .
N4A N 0.8749(3) 1.3070(3) 0.85549(18) 0.0330(7) Uani 1 1 d . . . . .
N5A N 0.7835(3) 1.4175(3) 0.7891(2) 0.0390(8) Uani 1 1 d . . . . .
N6A N 0.5296(3) 1.1712(4) 0.9896(2) 0.0447(9) Uani 1 1 d . . . . .
C1A C 0.4243(3) 1.1665(3) 0.7103(2) 0.0259(7) Uani 1 1 d . . . . .
H1A H 0.3558 1.1481 0.6691 0.031 Uiso 1 1 calc R . . . .
C2A C 0.4029(3) 1.1667(3) 0.7888(2) 0.0267(7) Uani 1 1 d . . . . .
C3A C 0.2826(3) 1.1451(3) 0.7985(2) 0.0323(8) Uani 1 1 d . . . . .
H3AB H 0.2237 1.1348 0.7543 0.039 Uiso 1 1 calc R . . . .
C4A C 0.2451(4) 1.1380(4) 0.8678(2) 0.0362(8) Uani 1 1 d . . . . .
H4A H 0.1629 1.1243 0.8718 0.043 Uiso 1 1 calc R . . . .
C5A C 0.3298(4) 1.1514(4) 0.9316(2) 0.0377(9) Uani 1 1 d . . . . .
H5A H 0.3082 1.1505 0.9815 0.045 Uiso 1 1 calc R . . . .
C6A C 0.4481(3) 1.1661(3) 0.9219(2) 0.0315(7) Uani 1 1 d . . . . .
C7A C 0.4935(3) 1.1784(3) 0.8526(2) 0.0279(7) Uani 1 1 d . . . . .
C8A C 0.6214(3) 1.1568(3) 0.58747(19) 0.0233(6) Uani 1 1 d . . . . .
C9A C 0.5455(3) 1.1526(3) 0.4532(2) 0.0278(7) Uani 1 1 d . . . . .
H9AA H 0.5471 1.2292 0.4780 0.033 Uiso 1 1 calc R . . . .
H9AB H 0.4596 1.0926 0.4423 0.033 Uiso 1 1 calc R . . . .
C10A C 0.5854(3) 1.1393(3) 0.3734(2) 0.0331(8) Uani 1 1 d . . . . .
H10D H 0.6752 1.1869 0.3853 0.050 Uiso 1 1 calc GR . . . .
H10E H 0.5420 1.1643 0.3406 0.050 Uiso 1 1 calc GR . . . .
H10F H 0.5648 1.0582 0.3426 0.050 Uiso 1 1 calc GR . . . .
C11A C 0.9506(3) 1.4191(4) 0.8702(2) 0.0394(9) Uani 1 1 d . . . . .
C12A C 0.9018(4) 1.4775(3) 0.8342(2) 0.0409(10) Uani 1 1 d . . . . .
C13A C 0.9183(4) 1.2548(4) 0.8904(2) 0.0447(10) Uani 1 1 d . . . . .
H13A H 0.8651 1.1771 0.8812 0.054 Uiso 1 1 calc R . . . .
C14A C 1.0393(5) 1.3072(6) 0.9408(3) 0.0629(16) Uani 1 1 d . . . . .
H14A H 1.0670 1.2658 0.9645 0.075 Uiso 1 1 calc R . . . .
C15A C 1.1151(5) 1.4185(6) 0.9545(3) 0.0673(17) Uani 1 1 d . . . . .
H15A H 1.1972 1.4553 0.9880 0.081 Uiso 1 1 calc R . . . .
C16A C 1.0741(4) 1.4797(5) 0.9201(3) 0.0571(14) Uani 1 1 d . . . . .
C17A C 1.1460(5) 1.5954(6) 0.9311(4) 0.077(2) Uani 1 1 d . . . . .
H17A H 1.2287 1.6360 0.9642 0.093 Uiso 1 1 calc R . . . .
C18A C 1.1023(6) 1.6499(5) 0.8970(4) 0.086(2) Uani 1 1 d . . . . .
H18A H 1.1535 1.7281 0.9064 0.104 Uiso 1 1 calc R . . . .
C19A C 0.9790(5) 1.5915(4) 0.8464(3) 0.0597(15) Uani 1 1 d . . . . .
C20A C 0.9236(7) 1.6427(5) 0.8067(4) 0.075(2) Uani 1 1 d . . . . .
H20A H 0.9709 1.7195 0.8117 0.090 Uiso 1 1 calc R . . . .
C21A C 0.8063(8) 1.5824(5) 0.7632(4) 0.075(2) Uani 1 1 d . . . . .
H21A H 0.7700 1.6170 0.7377 0.090 Uiso 1 1 calc R . . . .
C22A C 0.7356(5) 1.4689(4) 0.7546(3) 0.0521(12) Uani 1 1 d . . . . .
H22A H 0.6516 1.4276 0.7236 0.063 Uiso 1 1 calc R . . . .
O1SA O 0.6355(3) 0.7385(3) 0.4394(2) 0.0422(7) Uani 1 1 d . . . . .
H1SA H 0.5853 0.7135 0.4669 0.063 Uiso 1 1 d G . . . .
H1SB H 0.6391 0.6821 0.4031 0.063 Uiso 1 1 d G . . . .
O1SB O 0.4525(6) 0.3823(6) 0.4605(4) 0.1131(18) Uani 1 1 d . . . . .
H1SC H 0.4704 0.4209 0.4308 0.170 Uiso 1 1 d G . . . .
H1SD H 0.3754 0.3567 0.4587 0.170 Uiso 1 1 d G . . . .
O1SC O 0.5658(10) 0.6617(5) 0.6993(5) 0.168(3) Uani 1 1 d . . . . .
H1SE H 0.5720 0.6751 0.7500 0.251 Uiso 1 1 d G . . . .
H1SF H 0.5006 0.5994 0.6710 0.251 Uiso 1 1 d G . . . .


_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
Zn1 S1 2.3553(9) . ?
Zn1 O1 1.966(2) . ?
Zn1 N1 2.086(3) . ?
Zn1 N4 2.136(3) . ?
Zn1 N5 2.098(3) . ?
S1 C8 1.757(3) . ?
O1 C7 1.286(4) . ?
O2 N6 1.217(4) . ?
O3 N6 1.241(4) . ?
N1 N2 1.394(4) . ?
N1 C1 1.292(4) . ?
N2 C8 1.318(4) . ?
N3 H3 0.8800 . ?
N3 C8 1.347(4) . ?
N3 C9 1.446(4) . ?
N4 C12 1.361(4) . ?
N4 C22 1.316(4) . ?
N5 C11 1.371(4) . ?
N5 C13 1.316(5) . ?
N6 C6 1.454(5) . ?
C1 H1 0.9500 . ?
C1 C2 1.446(5) . ?
C2 C3 1.396(5) . ?
C2 C7 1.439(5) . ?
C3 H3A 0.9500 . ?
C3 C4 1.375(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.394(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.388(5) . ?
C6 C7 1.417(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.512(5) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.423(5) . ?
C11 C16 1.406(5) . ?
C12 C19 1.410(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.412(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.346(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.406(6) . ?
C16 C17 1.427(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.357(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.445(6) . ?
C19 C20 1.399(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.357(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.402(5) . ?
C22 H22 0.9500 . ?
Zn1A S1A 2.3530(10) . ?
Zn1A O1A 1.974(2) . ?
Zn1A N1A 2.090(3) . ?
Zn1A N4A 2.156(3) . ?
Zn1A N5A 2.112(3) . ?
S1A C8A 1.749(3) . ?
O1A C7A 1.281(4) . ?
O2A N6A 1.218(5) . ?
O3A N6A 1.203(5) . ?
N1A N2A 1.392(4) . ?
N1A C1A 1.288(4) . ?
N2A C8A 1.329(4) . ?
N3A H3AA 0.8800 . ?
N3A C8A 1.345(4) . ?
N3A C9A 1.456(4) . ?
N4A C11A 1.362(5) . ?
N4A C13A 1.313(5) . ?
N5A C12A 1.346(6) . ?
N5A C22A 1.330(5) . ?
N6A C6A 1.458(5) . ?
C1A H1A 0.9500 . ?
C1A C2A 1.443(4) . ?
C2A C3A 1.405(5) . ?
C2A C7A 1.433(5) . ?
C3A H3AB 0.9500 . ?
C3A C4A 1.371(5) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.378(5) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.399(5) . ?
C6A C7A 1.425(5) . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C9A C10A 1.517(5) . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?
C11A C12A 1.435(6) . ?
C11A C16A 1.422(6) . ?
C12A C19A 1.399(6) . ?
C13A H13A 0.9500 . ?
C13A C14A 1.410(6) . ?
C14A H14A 0.9500 . ?
C14A C15A 1.358(9) . ?
C15A H15A 0.9500 . ?
C15A C16A 1.399(8) . ?
C16A C17A 1.412(9) . ?
C17A H17A 0.9500 . ?
C17A C18A 1.332(10) . ?
C18A H18A 0.9500 . ?
C18A C19A 1.426(9) . ?
C19A C20A 1.440(9) . ?
C20A H20A 0.9500 . ?
C20A C21A 1.328(9) . ?
C21A H21A 0.9500 . ?
C21A C22A 1.397(8) . ?
C22A H22A 0.9500 . ?
O1SA H1SA 0.8498 . ?
O1SA H1SB 0.8497 . ?
O1SB H1SC 0.8508 . ?
O1SB H1SD 0.8506 . ?
O1SC H1SE 0.8495 . ?
O1SC H1SF 0.8501 . ?

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 144.31(9) . . ?
O1 Zn1 N1 89.06(10) . . ?
O1 Zn1 N4 89.83(10) . . ?
O1 Zn1 N5 106.90(12) . . ?
N1 Zn1 S1 80.72(8) . . ?
N1 Zn1 N4 178.88(10) . . ?
N1 Zn1 N5 100.92(11) . . ?
N4 Zn1 S1 100.19(7) . . ?
N5 Zn1 S1 108.59(9) . . ?
N5 Zn1 N4 79.42(11) . . ?
C8 S1 Zn1 91.40(11) . . ?
C7 O1 Zn1 130.9(2) . . ?
N2 N1 Zn1 116.56(19) . . ?
C1 N1 Zn1 126.6(2) . . ?
C1 N1 N2 116.8(3) . . ?
C8 N2 N1 112.2(3) . . ?
C8 N3 H3 117.9 . . ?
C8 N3 C9 124.1(3) . . ?
C9 N3 H3 117.9 . . ?
C12 N4 Zn1 111.7(2) . . ?
C22 N4 Zn1 129.6(2) . . ?
C22 N4 C12 118.7(3) . . ?
C11 N5 Zn1 112.7(2) . . ?
C13 N5 Zn1 128.9(3) . . ?
C13 N5 C11 118.4(3) . . ?
O2 N6 O3 122.9(3) . . ?
O2 N6 C6 119.4(3) . . ?
O3 N6 C6 117.6(3) . . ?
N1 C1 H1 117.5 . . ?
N1 C1 C2 125.1(3) . . ?
C2 C1 H1 117.5 . . ?
C3 C2 C1 117.1(3) . . ?
C3 C2 C7 119.2(3) . . ?
C7 C2 C1 123.7(3) . . ?
C2 C3 H3A 118.1 . . ?
C4 C3 C2 123.9(3) . . ?
C4 C3 H3A 118.1 . . ?
C3 C4 H4 120.9 . . ?
C3 C4 C5 118.2(3) . . ?
C5 C4 H4 120.9 . . ?
C4 C5 H5 120.4 . . ?
C6 C5 C4 119.3(3) . . ?
C6 C5 H5 120.4 . . ?
C5 C6 N6 116.7(3) . . ?
C5 C6 C7 124.3(3) . . ?
C7 C6 N6 118.9(3) . . ?
O1 C7 C2 124.5(3) . . ?
O1 C7 C6 120.4(3) . . ?
C6 C7 C2 115.1(3) . . ?
N2 C8 S1 126.0(2) . . ?
N2 C8 N3 118.3(3) . . ?
N3 C8 S1 115.7(2) . . ?
N3 C9 H9A 109.5 . . ?
N3 C9 H9B 109.5 . . ?
N3 C9 C10 110.6(3) . . ?
H9A C9 H9B 108.1 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N5 C11 C12 117.9(3) . . ?
N5 C11 C16 122.1(3) . . ?
C16 C11 C12 120.0(3) . . ?
N4 C12 C11 118.0(3) . . ?
N4 C12 C19 121.8(3) . . ?
C19 C12 C11 120.1(3) . . ?
N5 C13 H13 118.7 . . ?
N5 C13 C14 122.6(4) . . ?
C14 C13 H13 118.7 . . ?
C13 C14 H14 120.3 . . ?
C15 C14 C13 119.5(4) . . ?
C15 C14 H14 120.3 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.0(4) . . ?
C16 C15 H15 120.0 . . ?
C11 C16 C17 119.4(4) . . ?
C15 C16 C11 117.4(4) . . ?
C15 C16 C17 123.1(4) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 C16 120.9(4) . . ?
C18 C17 H17 119.5 . . ?
C17 C18 H18 119.5 . . ?
C17 C18 C19 120.9(4) . . ?
C19 C18 H18 119.5 . . ?
C12 C19 C18 118.6(4) . . ?
C20 C19 C12 117.4(3) . . ?
C20 C19 C18 124.0(3) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.2(3) . . ?
C21 C20 H20 119.9 . . ?
C20 C21 H21 120.6 . . ?
C20 C21 C22 118.8(4) . . ?
C22 C21 H21 120.6 . . ?
N4 C22 C21 123.0(3) . . ?
N4 C22 H22 118.5 . . ?
C21 C22 H22 118.5 . . ?
O1A Zn1A S1A 137.99(9) . . ?
O1A Zn1A N1A 88.70(10) . . ?
O1A Zn1A N4A 91.96(10) . . ?
O1A Zn1A N5A 117.84(12) . . ?
N1A Zn1A S1A 81.02(8) . . ?
N1A Zn1A N4A 176.37(12) . . ?
N1A Zn1A N5A 98.32(13) . . ?
N4A Zn1A S1A 100.79(8) . . ?
N5A Zn1A S1A 103.96(9) . . ?
N5A Zn1A N4A 78.21(14) . . ?
C8A S1A Zn1A 93.55(11) . . ?
C7A O1A Zn1A 129.1(2) . . ?
N2A N1A Zn1A 118.4(2) . . ?
C1A N1A Zn1A 126.8(2) . . ?
C1A N1A N2A 114.8(3) . . ?
C8A N2A N1A 112.3(3) . . ?
C8A N3A H3AA 118.4 . . ?
C8A N3A C9A 123.2(3) . . ?
C9A N3A H3AA 118.4 . . ?
C11A N4A Zn1A 111.9(3) . . ?
C13A N4A Zn1A 130.2(3) . . ?
C13A N4A C11A 117.9(4) . . ?
C12A N5A Zn1A 114.2(3) . . ?
C22A N5A Zn1A 126.6(3) . . ?
C22A N5A C12A 118.9(4) . . ?
O2A N6A C6A 117.3(4) . . ?
O3A N6A O2A 122.6(4) . . ?
O3A N6A C6A 120.1(4) . . ?
N1A C1A H1A 117.9 . . ?
N1A C1A C2A 124.2(3) . . ?
C2A C1A H1A 117.9 . . ?
C3A C2A C1A 116.2(3) . . ?
C3A C2A C7A 120.0(3) . . ?
C7A C2A C1A 123.6(3) . . ?
C2A C3A H3AB 118.0 . . ?
C4A C3A C2A 123.9(3) . . ?
C4A C3A H3AB 118.0 . . ?
C3A C4A H4A 120.9 . . ?
C3A C4A C5A 118.2(3) . . ?
C5A C4A H4A 120.9 . . ?
C4A C5A H5A 120.4 . . ?
C4A C5A C6A 119.2(3) . . ?
C6A C5A H5A 120.4 . . ?
C5A C6A N6A 116.1(3) . . ?
C5A C6A C7A 124.9(3) . . ?
C7A C6A N6A 119.0(3) . . ?
O1A C7A C2A 125.6(3) . . ?
O1A C7A C6A 120.8(3) . . ?
C6A C7A C2A 113.6(3) . . ?
N2A C8A S1A 126.2(2) . . ?
N2A C8A N3A 117.8(3) . . ?
N3A C8A S1A 116.0(2) . . ?
N3A C9A H9AA 109.7 . . ?
N3A C9A H9AB 109.7 . . ?
N3A C9A C10A 109.8(3) . . ?
H9AA C9A H9AB 108.2 . . ?
C10A C9A H9AA 109.7 . . ?
C10A C9A H9AB 109.7 . . ?
C9A C10A H10D 109.5 . . ?
C9A C10A H10E 109.5 . . ?
C9A C10A H10F 109.5 . . ?
H10D C10A H10E 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
N4A C11A C12A 118.0(4) . . ?
N4A C11A C16A 122.6(5) . . ?
C16A C11A C12A 119.4(4) . . ?
N5A C12A C11A 117.4(3) . . ?
N5A C12A C19A 123.6(5) . . ?
C19A C12A C11A 119.0(5) . . ?
N4A C13A H13A 118.1 . . ?
N4A C13A C14A 123.8(5) . . ?
C14A C13A H13A 118.1 . . ?
C13A C14A H14A 120.9 . . ?
C15A C14A C13A 118.2(5) . . ?
C15A C14A H14A 120.9 . . ?
C14A C15A H15A 119.5 . . ?
C14A C15A C16A 120.9(5) . . ?
C16A C15A H15A 119.5 . . ?
C15A C16A C11A 116.6(5) . . ?
C15A C16A C17A 124.9(6) . . ?
C17A C16A C11A 118.6(6) . . ?
C16A C17A H17A 118.8 . . ?
C18A C17A C16A 122.5(6) . . ?
C18A C17A H17A 118.8 . . ?
C17A C18A H18A 119.8 . . ?
C17A C18A C19A 120.4(5) . . ?
C19A C18A H18A 119.8 . . ?
C12A C19A C18A 120.1(6) . . ?
C12A C19A C20A 115.3(5) . . ?
C18A C19A C20A 124.5(5) . . ?
C19A C20A H20A 120.0 . . ?
C21A C20A C19A 120.0(5) . . ?
C21A C20A H20A 120.0 . . ?
C20A C21A H21A 119.6 . . ?
C20A C21A C22A 120.8(6) . . ?
C22A C21A H21A 119.6 . . ?
N5A C22A C21A 121.2(6) . . ?
N5A C22A H22A 119.4 . . ?
C21A C22A H22A 119.4 . . ?
H1SA O1SA H1SB 109.5 . . ?
H1SC O1SB H1SD 109.4 . . ?
H1SE O1SC H1SF 109.5 . . ?

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
N3 H3 S1A 0.88 2.61 3.466(3) 164.6 2_776
C15 H15 N3A 0.95 2.65 3.438(5) 141.0 1_545
N3A H3AA S1 0.88 2.60 3.466(3) 169.8 2_776
C1A H1A O1SA 0.95 2.84 3.477(4) 125.2 2_676
C5A H5A O3 0.95 2.51 3.278(5) 138.0 2_677
C9A H9AA O1SA 0.99 2.85 3.483(4) 122.1 2_676
C20A H20A O1 0.95 2.53 3.346(6) 144.6 1_565
C20A H20A O2 0.95 2.65 3.381(6) 133.9 1_565
O1SA H1SA O1SB 0.85 2.09 2.815(6) 143.4 2_666
O1SB H1SC O1SC 0.85 2.13 2.680(11) 121.6 2_666

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 C8 N2 26.7(3) . . . . ?
Zn1 S1 C8 N3 -154.1(2) . . . . ?
Zn1 O1 C7 C2 -6.0(5) . . . . ?
Zn1 O1 C7 C6 171.5(3) . . . . ?
Zn1 N1 N2 C8 -25.2(3) . . . . ?
Zn1 N1 C1 C2 -1.4(5) . . . . ?
Zn1 N4 C12 C11 -4.3(4) . . . . ?
Zn1 N4 C12 C19 177.9(3) . . . . ?
Zn1 N4 C22 C21 -177.8(2) . . . . ?
Zn1 N5 C11 C12 2.2(4) . . . . ?
Zn1 N5 C11 C16 -179.4(3) . . . . ?
Zn1 N5 C13 C14 179.6(3) . . . . ?
O2 N6 C6 C5 -137.2(4) . . . . ?
O2 N6 C6 C7 45.3(5) . . . . ?
O3 N6 C6 C5 43.4(5) . . . . ?
O3 N6 C6 C7 -134.1(4) . . . . ?
N1 N2 C8 S1 -5.5(4) . . . . ?
N1 N2 C8 N3 175.4(3) . . . . ?
N1 C1 C2 C3 -177.4(3) . . . . ?
N1 C1 C2 C7 2.5(6) . . . . ?
N2 N1 C1 C2 177.9(3) . . . . ?
N4 C12 C19 C18 178.6(3) . . . . ?
N4 C12 C19 C20 0.4(5) . . . . ?
N5 C11 C12 N4 1.5(5) . . . . ?
N5 C11 C12 C19 179.4(3) . . . . ?
N5 C11 C16 C15 -0.9(6) . . . . ?
N5 C11 C16 C17 -179.7(4) . . . . ?
N5 C13 C14 C15 0.3(7) . . . . ?
N6 C6 C7 O1 -2.0(5) . . . . ?
N6 C6 C7 C2 175.7(3) . . . . ?
C1 N1 N2 C8 155.4(3) . . . . ?
C1 C2 C3 C4 177.2(4) . . . . ?
C1 C2 C7 O1 1.3(6) . . . . ?
C1 C2 C7 C6 -176.4(3) . . . . ?
C2 C3 C4 C5 -0.4(7) . . . . ?
C3 C2 C7 O1 -178.9(3) . . . . ?
C3 C2 C7 C6 3.5(5) . . . . ?
C3 C4 C5 C6 2.4(7) . . . . ?
C4 C5 C6 N6 -178.7(4) . . . . ?
C4 C5 C6 C7 -1.3(6) . . . . ?
C5 C6 C7 O1 -179.4(4) . . . . ?
C5 C6 C7 C2 -1.7(6) . . . . ?
C7 C2 C3 C4 -2.6(6) . . . . ?
C8 N3 C9 C10 -168.4(3) . . . . ?
C9 N3 C8 S1 173.3(3) . . . . ?
C9 N3 C8 N2 -7.4(5) . . . . ?
C11 N5 C13 C14 -0.1(6) . . . . ?
C11 C12 C19 C18 0.9(5) . . . . ?
C11 C12 C19 C20 -177.3(3) . . . . ?
C11 C16 C17 C18 -0.1(6) . . . . ?
C12 N4 C22 C21 0.9(5) . . . . ?
C12 C11 C16 C15 177.5(4) . . . . ?
C12 C11 C16 C17 -1.3(6) . . . . ?
C12 C19 C20 C21 0.4(6) . . . . ?
C13 N5 C11 C12 -178.0(3) . . . . ?
C13 N5 C11 C16 0.4(5) . . . . ?
C13 C14 C15 C16 -0.8(7) . . . . ?
C14 C15 C16 C11 1.1(7) . . . . ?
C14 C15 C16 C17 179.9(4) . . . . ?
C15 C16 C17 C18 -178.9(4) . . . . ?
C16 C11 C12 N4 -176.9(3) . . . . ?
C16 C11 C12 C19 0.9(5) . . . . ?
C16 C17 C18 C19 2.0(7) . . . . ?
C17 C18 C19 C12 -2.3(6) . . . . ?
C17 C18 C19 C20 175.8(4) . . . . ?
C18 C19 C20 C21 -177.8(4) . . . . ?
C19 C20 C21 C22 -0.5(6) . . . . ?
C20 C21 C22 N4 -0.2(6) . . . . ?
C22 N4 C12 C11 176.7(3) . . . . ?
C22 N4 C12 C19 -1.1(5) . . . . ?
Zn1A S1A C8A N2A -18.9(3) . . . . ?
Zn1A S1A C8A N3A 162.0(2) . . . . ?
Zn1A O1A C7A C2A 7.6(6) . . . . ?
Zn1A O1A C7A C6A -170.8(3) . . . . ?
Zn1A N1A N2A C8A 23.4(3) . . . . ?
Zn1A N1A C1A C2A -3.6(5) . . . . ?
Zn1A N4A C11A C12A 4.0(4) . . . . ?
Zn1A N4A C11A C16A -176.6(3) . . . . ?
Zn1A N4A C13A C14A 176.2(3) . . . . ?
Zn1A N5A C12A C11A -5.5(4) . . . . ?
Zn1A N5A C12A C19A 173.4(3) . . . . ?
Zn1A N5A C22A C21A -172.3(3) . . . . ?
O2A N6A C6A C5A -39.8(6) . . . . ?
O2A N6A C6A C7A 139.0(4) . . . . ?
O3A N6A C6A C5A 137.6(4) . . . . ?
O3A N6A C6A C7A -43.6(6) . . . . ?
N1A N2A C8A S1A 0.6(4) . . . . ?
N1A N2A C8A N3A 179.7(3) . . . . ?
N1A C1A C2A C3A 176.8(3) . . . . ?
N1A C1A C2A C7A -8.2(6) . . . . ?
N2A N1A C1A C2A 175.3(3) . . . . ?
N4A C11A C12A N5A 0.9(5) . . . . ?
N4A C11A C12A C19A -178.0(3) . . . . ?
N4A C11A C16A C15A -0.5(6) . . . . ?
N4A C11A C16A C17A 179.3(4) . . . . ?
N4A C13A C14A C15A 0.5(7) . . . . ?
N5A C12A C19A C18A 178.3(4) . . . . ?
N5A C12A C19A C20A -0.2(6) . . . . ?
N6A C6A C7A O1A -4.0(6) . . . . ?
N6A C6A C7A C2A 177.3(3) . . . . ?
C1A N1A N2A C8A -155.7(3) . . . . ?
C1A C2A C3A C4A 177.6(4) . . . . ?
C1A C2A C7A O1A 6.6(6) . . . . ?
C1A C2A C7A C6A -174.8(3) . . . . ?
C2A C3A C4A C5A -0.9(6) . . . . ?
C3A C2A C7A O1A -178.6(4) . . . . ?
C3A C2A C7A C6A 0.0(5) . . . . ?
C3A C4A C5A C6A -2.9(6) . . . . ?
C4A C5A C6A N6A -175.7(4) . . . . ?
C4A C5A C6A C7A 5.6(7) . . . . ?
C5A C6A C7A O1A 174.7(4) . . . . ?
C5A C6A C7A C2A -3.9(6) . . . . ?
C7A C2A C3A C4A 2.4(6) . . . . ?
C8A N3A C9A C10A 175.6(3) . . . . ?
C9A N3A C8A S1A -176.6(3) . . . . ?
C9A N3A C8A N2A 4.2(5) . . . . ?
C11A N4A C13A C14A -1.4(6) . . . . ?
C11A C12A C19A C18A -2.8(6) . . . . ?
C11A C12A C19A C20A 178.7(4) . . . . ?
C11A C16A C17A C18A 0.3(8) . . . . ?
C12A N5A C22A C21A 1.2(6) . . . . ?
C12A C11A C16A C15A 178.9(4) . . . . ?
C12A C11A C16A C17A -1.3(6) . . . . ?
C12A C19A C20A C21A 0.9(7) . . . . ?
C13A N4A C11A C12A -178.0(3) . . . . ?
C13A N4A C11A C16A 1.4(5) . . . . ?
C13A C14A C15A C16A 0.4(7) . . . . ?
C14A C15A C16A C11A -0.4(7) . . . . ?
C14A C15A C16A C17A 179.8(5) . . . . ?
C15A C16A C17A C18A -179.8(5) . . . . ?
C16A C11A C12A N5A -178.5(3) . . . . ?
C16A C11A C12A C19A 2.5(5) . . . . ?
C16A C17A C18A C19A -0.6(9) . . . . ?
C17A C18A C19A C12A 1.8(8) . . . . ?
C17A C18A C19A C20A -179.8(5) . . . . ?
C18A C19A C20A C21A -177.5(5) . . . . ?
C19A C20A C21A C22A -0.6(8) . . . . ?
C20A C21A C22A N5A -0.5(7) . . . . ?
C22A N5A C12A C11A -179.8(3) . . . . ?
C22A N5A C12A C19A -0.9(6) . . . . ?

_smtbx_masks_special_details     ?
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 0.500 0.500 1.000 240.7 46.2 ?

_shelx_SHELXL_version_number     2014/7
_olex2_exptl_crystal_mounting_method 'Nylon Loop'
_olex2_submission_original_sample_id JPL-176
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2020650'
loop_
_audit_author_name
_audit_author_address
'Tarlok Singh Lobana'
;Guru Nanak Dev university 
India
;
_audit_update_record             
;
2021-03-25 deposited with the CCDC.	2021-04-15 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT910_shelx               
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         11 Note  
RESPONSE: Due to one long axis there are some reflections that cannot be
collected due to obstruction by the beam stop.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        JPL-175
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H18 N6 O3 S Zn'
_chemical_formula_sum            'C26 H18 N6 O3 S Zn'
_chemical_formula_weight         559.89

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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'

_cell_length_a                   9.5596(7)
_cell_length_b                   30.0912(14)
_cell_length_c                   9.0688(5)
_cell_angle_alpha                90
_cell_angle_beta                 112.729(8)
_cell_angle_gamma                90
_cell_volume                     2406.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    4181
_cell_measurement_theta_min      3.5640
_cell_measurement_theta_max      31.3530

_exptl_crystal_description       irregular
_exptl_crystal_colour            'clear light red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_F_000             1144
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    1.150
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.87620
_exptl_absorpt_correction_T_max  1.00000
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0416
_diffrn_reflns_number            12495
_diffrn_reflns_av_unetI/netI     0.0477
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         3.324
_diffrn_reflns_theta_max         27.101
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             5292
_reflns_number_gt                4288
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_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_structure_solution    'ShelXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0345P)²+2.3107P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5292
_refine_ls_number_parameters     334
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0567
_refine_ls_wR_factor_ref         0.1246
_refine_ls_wR_factor_gt          0.1147
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_restrained_S_all      1.163
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 . . . . .


_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
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_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_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) . . . . ?

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

_refine_diff_density_max         0.910
_refine_diff_density_min         -0.676
_refine_diff_density_rms         0.067



####################################################################### 
# 
# 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_jpl-139
_database_code_depnum_ccdc_archive 'CCDC 2020648'
loop_
_audit_author_name
_audit_author_address
'Tarlok Singh Lobana'
;Guru Nanak Dev university 
India
;
_audit_update_record             
;
2021-03-24 deposited with the CCDC.	2021-04-15 downloaded from the CCDC.
;
_audit_creation_date             2015-05-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H14 N6 O3 S Zn'
_chemical_formula_sum            'C20 H14 N6 O3 S Zn'
_chemical_formula_weight         483.80
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C22 H20 N6 S O3 Zn'
_chemical_oxdiff_usercomment     "Lobana's JPL-139"
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.4903(2)
_cell_length_b                   13.9811(4)
_cell_length_c                   15.4215(4)
_cell_angle_alpha                90
_cell_angle_beta                 104.862(3)
_cell_angle_gamma                90
_cell_volume                     1977.74(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3081
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      71.3760
_cell_measurement_theta_min      4.3420
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.037
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88796
_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_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_lustre     ?
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_unetI/netI     0.0489
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6846
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.500
_diffrn_reflns_theta_max         71.463
_diffrn_reflns_theta_min         4.336
_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 0.996
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    0.00   36.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000   37.0000   30.0000 36

#__ type_ start__ end____ width___ exp.time_
  2 omega  -33.00   35.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000   37.0000  -90.0000 68

#__ type_ start__ end____ width___ exp.time_
  3 omega   57.00  103.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       35.4822  178.0000  -90.0000 46

#__ type_ start__ end____ width___ exp.time_
  4 omega  105.00  147.00   1.0000    2.4350
omega____ theta____ kappa____ phi______ frames
    -      108.0000  178.0000 -120.0000 42

#__ type_ start__ end____ width___ exp.time_
  5 omega  106.00  153.00   1.0000    2.4350
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000 -180.0000 47

#__ type_ start__ end____ width___ exp.time_
  6 omega   94.00  163.00   1.0000    2.4350
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000 -120.0000 69

#__ type_ start__ end____ width___ exp.time_
  7 omega   94.00  169.00   1.0000    2.4350
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000  -60.0000 75

#__ type_ start__ end____ width___ exp.time_
  8 omega   64.00   89.00   1.0000    2.4350
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -120.0000 25

#__ type_ start__ end____ width___ exp.time_
  9 omega   56.00   87.00   1.0000    2.4350
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -60.0000 31

#__ type_ start__ end____ width___ exp.time_
 10 omega   44.00   70.00   1.0000    2.4350
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
 11 omega   56.00   90.00   1.0000    2.4350
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000 -180.0000 34

#__ type_ start__ end____ width___ exp.time_
 12 omega   52.00   78.00   1.0000    2.4350
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
 13 omega   41.00   94.00   1.0000    2.4350
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000 -180.0000 53

#__ type_ start__ end____ width___ exp.time_
 14 omega   43.00   95.00   1.0000    2.4350
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000   30.0000 52

#__ type_ start__ end____ width___ exp.time_
 15 omega  -83.00  -36.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000 -178.0000  -30.0000 47

#__ type_ start__ end____ width___ exp.time_
 16 omega  -95.00  -38.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  -57.0000  -30.0000 57

#__ type_ start__ end____ width___ exp.time_
 17 omega -103.00  -74.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  -37.0000  -60.0000 29
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Agilent, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0506361000
_diffrn_orient_matrix_UB_12      -0.0642452000
_diffrn_orient_matrix_UB_13      -0.0833556000
_diffrn_orient_matrix_UB_21      0.1494680000
_diffrn_orient_matrix_UB_22      -0.0503609000
_diffrn_orient_matrix_UB_23      0.0232842000
_diffrn_orient_matrix_UB_31      -0.0576509000
_diffrn_orient_matrix_UB_32      -0.0738330000
_diffrn_orient_matrix_UB_33      0.0565822000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3299
_reflns_number_total             3760
_reflns_odcompleteness_completeness 99.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.409
_refine_diff_density_min         -0.530
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       0.0014(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         3760
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0425
_refine_ls_restrained_S_all      1.037
_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)+(0.0711P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1092
_refine_ls_wR_factor_ref         0.1159
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C6(H6), C10(H10), C11(H11), C12(H12), C17(H17),
 C18(H18), C19(H19)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.33296(3) 0.63695(2) 0.70334(2) 0.02735(15) Uani 1 1 d . . . . .
S1 S 0.19136(6) 0.59419(5) 0.79919(3) 0.03406(18) Uani 1 1 d . . . . .
O1 O 0.44934(17) 0.74969(12) 0.69171(12) 0.0355(4) Uani 1 1 d . . . . .
O2 O 0.4780(3) 0.84310(18) 0.53482(16) 0.0645(7) Uani 1 1 d . . . . .
O3 O 0.5719(3) 0.96714(16) 0.60832(19) 0.0682(7) Uani 1 1 d . . . . .
N1 N 0.2942(3) 0.4887(2) 0.94266(16) 0.0451(6) Uani 1 1 d . . . . .
H1A H 0.207(4) 0.490(2) 0.944(2) 0.043(8) Uiso 1 1 d . . . . .
H1B H 0.360(4) 0.472(2) 0.985(2) 0.034(7) Uiso 1 1 d . . . . .
N2 N 0.4724(2) 0.53865(15) 0.88027(13) 0.0323(4) Uani 1 1 d . . . . .
N3 N 0.5037(2) 0.59725(13) 0.81489(12) 0.0275(4) Uani 1 1 d . . . . .
N4 N 0.1656(2) 0.67965(15) 0.58638(12) 0.0317(4) Uani 1 1 d . . . . .
N5 N 0.3510(2) 0.53103(15) 0.60883(13) 0.0345(4) Uani 1 1 d . . . . .
N6 N 0.5644(3) 0.88108(16) 0.59789(16) 0.0394(5) Uani 1 1 d . . . . .
C1 C 0.3319(2) 0.53681(17) 0.87679(15) 0.0307(5) Uani 1 1 d . . . . .
C2 C 0.6376(2) 0.62405(16) 0.82909(15) 0.0294(5) Uani 1 1 d . . . . .
H2 H 0.7072 0.5970 0.8786 0.035 Uiso 1 1 calc R . . . .
C3 C 0.6881(2) 0.69329(16) 0.77361(14) 0.0274(4) Uani 1 1 d . . . . .
C4 C 0.8384(2) 0.70586(19) 0.78965(16) 0.0339(5) Uani 1 1 d . . . . .
H4 H 0.9016 0.6661 0.8325 0.041 Uiso 1 1 calc R . . . .
C5 C 0.8986(3) 0.7745(2) 0.74502(17) 0.0388(5) Uani 1 1 d . . . . .
H5 H 1.0014 0.7807 0.7566 0.047 Uiso 1 1 calc R . . . .
C6 C 0.8079(3) 0.8338(2) 0.68352(18) 0.0385(5) Uani 1 1 d . . . . .
H6 H 0.8474 0.8826 0.6539 0.046 Uiso 1 1 calc R . . . .
C7 C 0.6593(3) 0.82088(16) 0.66588(15) 0.0305(5) Uani 1 1 d . . . . .
C8 C 0.5903(2) 0.75251(16) 0.70931(14) 0.0278(4) Uani 1 1 d . . . . .
C9 C 0.2489(3) 0.53912(18) 0.52903(15) 0.0341(5) Uani 1 1 d . . . . .
C10 C 0.4445(3) 0.4592(2) 0.61973(19) 0.0466(6) Uani 1 1 d . . . . .
H10 H 0.5169 0.4535 0.6749 0.056 Uiso 1 1 calc R . . . .
C11 C 0.4400(4) 0.3907(2) 0.5519(2) 0.0583(8) Uani 1 1 d . . . . .
H11 H 0.5084 0.3396 0.5617 0.070 Uiso 1 1 calc R . . . .
C12 C 0.3378(4) 0.3980(2) 0.4726(2) 0.0558(8) Uani 1 1 d . . . . .
H12 H 0.3342 0.3520 0.4267 0.067 Uiso 1 1 calc R . . . .
C13 C 0.2378(3) 0.4734(2) 0.45846(18) 0.0457(6) Uani 1 1 d . . . . .
C14 C 0.1276(4) 0.4884(3) 0.37593(19) 0.0570(9) Uani 1 1 d . . . . .
H14 H 0.133(5) 0.443(4) 0.339(3) 0.096(16) Uiso 1 1 d . . . . .
C15 C 0.0352(4) 0.5625(3) 0.36516(18) 0.0543(8) Uani 1 1 d . . . . .
H15 H -0.030(5) 0.570(3) 0.308(3) 0.077(13) Uiso 1 1 d . . . . .
C16 C 0.0419(3) 0.6298(2) 0.43578(18) 0.0429(6) Uani 1 1 d . . . . .
C17 C -0.0528(3) 0.7068(2) 0.42960(19) 0.0509(7) Uani 1 1 d . . . . .
H17 H -0.1285 0.7161 0.3765 0.061 Uiso 1 1 calc R . . . .
C18 C -0.0373(3) 0.7689(2) 0.49925(19) 0.0506(7) Uani 1 1 d . . . . .
H18 H -0.1019 0.8215 0.4956 0.061 Uiso 1 1 calc R . . . .
C19 C 0.0762(3) 0.7536(2) 0.57669(18) 0.0411(6) Uani 1 1 d . . . . .
H19 H 0.0893 0.7985 0.6243 0.049 Uiso 1 1 calc R . . . .
C20 C 0.1503(3) 0.61803(18) 0.51759(15) 0.0322(5) Uani 1 1 d . . . . .


_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
Zn1 S1 2.3167(6) . ?
Zn1 O1 1.9591(17) . ?
Zn1 N3 2.1124(18) . ?
Zn1 N4 2.1591(18) . ?
Zn1 N5 2.115(2) . ?
S1 C1 1.742(2) . ?
O1 C8 1.296(3) . ?
O2 N6 1.221(3) . ?
O3 N6 1.214(3) . ?
N1 H1A 0.83(4) . ?
N1 H1B 0.81(3) . ?
N1 C1 1.341(3) . ?
N2 N3 1.389(3) . ?
N2 C1 1.321(3) . ?
N3 C2 1.289(3) . ?
N4 C19 1.322(3) . ?
N4 C20 1.345(3) . ?
N5 C9 1.362(3) . ?
N5 C10 1.322(4) . ?
N6 C7 1.461(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.452(3) . ?
C3 C4 1.395(3) . ?
C3 C8 1.434(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.386(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.382(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.378(4) . ?
C7 C8 1.420(3) . ?
C9 C13 1.408(4) . ?
C9 C20 1.428(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.411(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.356(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.397(5) . ?
C13 C14 1.441(5) . ?
C14 H14 0.87(5) . ?
C14 C15 1.338(6) . ?
C15 H15 0.94(4) . ?
C15 C16 1.429(4) . ?
C16 C17 1.390(5) . ?
C16 C20 1.418(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.359(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.405(4) . ?
C19 H19 0.9500 . ?

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 134.34(6) . . ?
O1 Zn1 N3 87.32(7) . . ?
O1 Zn1 N4 90.69(7) . . ?
O1 Zn1 N5 110.68(8) . . ?
N3 Zn1 S1 82.06(5) . . ?
N3 Zn1 N4 177.46(7) . . ?
N3 Zn1 N5 101.33(8) . . ?
N4 Zn1 S1 100.47(5) . . ?
N5 Zn1 S1 114.94(6) . . ?
N5 Zn1 N4 77.89(8) . . ?
C1 S1 Zn1 95.17(8) . . ?
C8 O1 Zn1 125.55(15) . . ?
H1A N1 H1B 123(3) . . ?
C1 N1 H1A 118(2) . . ?
C1 N1 H1B 117(2) . . ?
C1 N2 N3 112.55(18) . . ?
N2 N3 Zn1 118.94(14) . . ?
C2 N3 Zn1 125.38(15) . . ?
C2 N3 N2 115.67(18) . . ?
C19 N4 Zn1 128.63(18) . . ?
C19 N4 C20 118.4(2) . . ?
C20 N4 Zn1 112.92(16) . . ?
C9 N5 Zn1 113.56(16) . . ?
C10 N5 Zn1 127.92(19) . . ?
C10 N5 C9 118.5(2) . . ?
O2 N6 C7 119.0(2) . . ?
O3 N6 O2 122.8(3) . . ?
O3 N6 C7 118.2(2) . . ?
N1 C1 S1 116.47(18) . . ?
N2 C1 S1 127.28(18) . . ?
N2 C1 N1 116.2(2) . . ?
N3 C2 H2 118.2 . . ?
N3 C2 C3 123.6(2) . . ?
C3 C2 H2 118.2 . . ?
C4 C3 C2 117.1(2) . . ?
C4 C3 C8 120.0(2) . . ?
C8 C3 C2 122.7(2) . . ?
C3 C4 H4 118.9 . . ?
C5 C4 C3 122.1(2) . . ?
C5 C4 H4 118.9 . . ?
C4 C5 H5 120.2 . . ?
C6 C5 C4 119.5(2) . . ?
C6 C5 H5 120.2 . . ?
C5 C6 H6 120.6 . . ?
C7 C6 C5 118.9(2) . . ?
C7 C6 H6 120.6 . . ?
C6 C7 N6 118.5(2) . . ?
C6 C7 C8 124.6(2) . . ?
C8 C7 N6 116.9(2) . . ?
O1 C8 C3 125.2(2) . . ?
O1 C8 C7 119.9(2) . . ?
C7 C8 C3 114.8(2) . . ?
N5 C9 C13 122.6(3) . . ?
N5 C9 C20 117.9(2) . . ?
C13 C9 C20 119.5(2) . . ?
N5 C10 H10 119.0 . . ?
N5 C10 C11 122.0(3) . . ?
C11 C10 H10 119.0 . . ?
C10 C11 H11 120.1 . . ?
C12 C11 C10 119.8(3) . . ?
C12 C11 H11 120.1 . . ?
C11 C12 H12 120.1 . . ?
C11 C12 C13 119.8(3) . . ?
C13 C12 H12 120.1 . . ?
C9 C13 C14 118.7(3) . . ?
C12 C13 C9 117.3(3) . . ?
C12 C13 C14 123.9(3) . . ?
C13 C14 H14 108(3) . . ?
C15 C14 C13 121.8(3) . . ?
C15 C14 H14 130(3) . . ?
C14 C15 H15 117(3) . . ?
C14 C15 C16 121.0(3) . . ?
C16 C15 H15 122(3) . . ?
C17 C16 C15 123.8(3) . . ?
C17 C16 C20 117.4(3) . . ?
C20 C16 C15 118.8(3) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.2(2) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 120.7 . . ?
C17 C18 C19 118.6(3) . . ?
C19 C18 H18 120.7 . . ?
N4 C19 C18 123.1(3) . . ?
N4 C19 H19 118.5 . . ?
C18 C19 H19 118.5 . . ?
N4 C20 C9 117.5(2) . . ?
N4 C20 C16 122.3(2) . . ?
C16 C20 C9 120.2(2) . . ?

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
N1 H1A O2 0.83(4) 2.77(4) 3.375(4) 131(3) 2_546
N1 H1A O3 0.83(4) 2.58(4) 3.373(4) 160(3) 2_546
N1 H1B N2 0.81(3) 2.28(3) 3.067(3) 165(3) 3_667
C2 H2 O3 0.95 2.74 3.461(3) 133.1 2_646

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 N1 -172.3(2) . . . . ?
Zn1 S1 C1 N2 10.8(2) . . . . ?
Zn1 O1 C8 C3 -28.6(3) . . . . ?
Zn1 O1 C8 C7 154.03(16) . . . . ?
Zn1 N3 C2 C3 5.9(3) . . . . ?
Zn1 N4 C19 C18 -174.1(2) . . . . ?
Zn1 N4 C20 C9 -3.6(3) . . . . ?
Zn1 N4 C20 C16 176.89(18) . . . . ?
Zn1 N5 C9 C13 -177.2(2) . . . . ?
Zn1 N5 C9 C20 3.0(3) . . . . ?
Zn1 N5 C10 C11 177.0(2) . . . . ?
O2 N6 C7 C6 123.7(3) . . . . ?
O2 N6 C7 C8 -56.2(3) . . . . ?
O3 N6 C7 C6 -58.6(4) . . . . ?
O3 N6 C7 C8 121.4(3) . . . . ?
N2 N3 C2 C3 -173.1(2) . . . . ?
N3 N2 C1 S1 2.7(3) . . . . ?
N3 N2 C1 N1 -174.3(2) . . . . ?
N3 C2 C3 C4 -171.7(2) . . . . ?
N3 C2 C3 C8 13.0(4) . . . . ?
N5 C9 C13 C12 -0.5(4) . . . . ?
N5 C9 C13 C14 -179.1(2) . . . . ?
N5 C9 C20 N4 0.5(3) . . . . ?
N5 C9 C20 C16 180.0(2) . . . . ?
N5 C10 C11 C12 0.3(5) . . . . ?
N6 C7 C8 O1 -4.1(3) . . . . ?
N6 C7 C8 C3 178.28(19) . . . . ?
C1 N2 N3 Zn1 -17.9(3) . . . . ?
C1 N2 N3 C2 161.1(2) . . . . ?
C2 C3 C4 C5 -175.6(2) . . . . ?
C2 C3 C8 O1 -1.9(4) . . . . ?
C2 C3 C8 C7 175.6(2) . . . . ?
C3 C4 C5 C6 1.0(4) . . . . ?
C4 C3 C8 O1 -177.1(2) . . . . ?
C4 C3 C8 C7 0.4(3) . . . . ?
C4 C5 C6 C7 -2.2(4) . . . . ?
C5 C6 C7 N6 -177.3(2) . . . . ?
C5 C6 C7 C8 2.6(4) . . . . ?
C6 C7 C8 O1 176.0(2) . . . . ?
C6 C7 C8 C3 -1.7(3) . . . . ?
C8 C3 C4 C5 -0.1(4) . . . . ?
C9 N5 C10 C11 -0.8(4) . . . . ?
C9 C13 C14 C15 -0.6(5) . . . . ?
C10 N5 C9 C13 0.9(4) . . . . ?
C10 N5 C9 C20 -178.9(2) . . . . ?
C10 C11 C12 C13 0.1(5) . . . . ?
C11 C12 C13 C9 -0.1(5) . . . . ?
C11 C12 C13 C14 178.5(3) . . . . ?
C12 C13 C14 C15 -179.2(3) . . . . ?
C13 C9 C20 N4 -179.3(2) . . . . ?
C13 C9 C20 C16 0.2(3) . . . . ?
C13 C14 C15 C16 -0.3(5) . . . . ?
C14 C15 C16 C17 -178.5(3) . . . . ?
C14 C15 C16 C20 1.1(4) . . . . ?
C15 C16 C17 C18 -178.6(3) . . . . ?
C15 C16 C20 N4 178.4(2) . . . . ?
C15 C16 C20 C9 -1.0(4) . . . . ?
C16 C17 C18 C19 0.3(4) . . . . ?
C17 C16 C20 N4 -2.0(4) . . . . ?
C17 C16 C20 C9 178.6(2) . . . . ?
C17 C18 C19 N4 -2.5(4) . . . . ?
C19 N4 C20 C9 179.4(2) . . . . ?
C19 N4 C20 C16 -0.1(3) . . . . ?
C20 N4 C19 C18 2.4(4) . . . . ?
C20 C9 C13 C12 179.3(2) . . . . ?
C20 C9 C13 C14 0.7(4) . . . . ?
C20 C16 C17 C18 1.7(4) . . . . ?

_olex2_exptl_crystal_mounting_method 'Nylon Loop'
_olex2_submission_original_sample_id 'JPL 139'
_olex2_submission_special_instructions 'No special instructions were received'

