# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_p21c
_database_code_depnum_ccdc_archive 'CCDC 2260278'
loop_
_audit_author_name
_audit_author_address
'Felix J. Rizzuto'
;The University of New South Wales
Australia
;
_audit_update_record             
;
2023-05-03 deposited with the CCDC.	2023-10-27 downloaded from the CCDC.
;
_audit_creation_date             2023-05-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 2,5-di(pyridin-4-yl)thiazolo[5,4-d]thiazole 
;
_chemical_formula_moiety         'C14 H8 N4 S2'
_chemical_formula_sum            'C14 H8 N4 S2'
_chemical_formula_weight         296.36
_chemical_melting_point          ?
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'
S S 0.3331 0.5567 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   15.6685(7)
_cell_length_b                   3.78420(10)
_cell_length_c                   10.8705(5)
_cell_angle_alpha                90
_cell_angle_beta                 108.658(5)
_cell_angle_gamma                90
_cell_volume                     610.67(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2545
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      75.9470
_cell_measurement_theta_min      5.9390
_shelx_estimated_absorpt_T_max   0.772
_shelx_estimated_absorpt_T_min   0.343
_exptl_absorpt_coefficient_mu    3.896
_exptl_absorpt_correction_T_max  0.7721
_exptl_absorpt_correction_T_min  0.3425
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light orange'
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             304
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_exptl_special_details           
;
 'frozen to a mohair fibre in paratone-N oil' 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0172
_diffrn_reflns_av_unetI/netI     0.0146
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4197
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         76.174
_diffrn_reflns_theta_min         5.961
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean 10.5861
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1225
_reflns_number_total             1267
_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 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.425
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         1267
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0345
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0429P)²+0.8616P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0947
_refine_ls_wR_factor_ref         0.0952
_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:
 C4(H4), C1(H1), C2(H2), C5(H5)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
N2 N 0.10851(11) 0.3927(5) 0.61380(16) 0.0186(4) Uani 1 1 d . . . . .
C7 C -0.01704(13) 0.5702(5) 0.43859(17) 0.0169(4) Uani 1 1 d . . . . .
S1 S 0.06964(3) 0.66578(13) 0.37927(4) 0.01838(17) Uani 1 1 d . . . . .
N1 N 0.42890(11) 0.4825(5) 0.59513(18) 0.0256(4) Uani 1 1 d . . . . .
C3 C 0.24221(12) 0.5043(5) 0.54798(18) 0.0176(4) Uani 1 1 d . . . . .
C4 C 0.30014(13) 0.3699(5) 0.66385(19) 0.0207(4) Uani 1 1 d . . . . .
H4 H 0.277129 0.283125 0.728991 0.025 Uiso 1 1 calc R U . . .
C6 C 0.14479(12) 0.5089(5) 0.52627(17) 0.0156(4) Uani 1 1 d . . . . .
C1 C 0.37267(14) 0.6124(6) 0.4846(2) 0.0237(4) Uani 1 1 d . . . . .
H1 H 0.397671 0.698010 0.421356 0.028 Uiso 1 1 calc R U . . .
C2 C 0.27973(14) 0.6299(5) 0.45649(19) 0.0206(4) Uani 1 1 d . . . . .
H2 H 0.242617 0.725587 0.376452 0.025 Uiso 1 1 calc R U . . .
C5 C 0.39180(14) 0.3644(6) 0.6827(2) 0.0236(4) Uani 1 1 d . . . . .
H5 H 0.430596 0.271771 0.762148 0.028 Uiso 1 1 calc R U . . .


_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
N2 C7 1.370(2) 3_566 ?
N2 C6 1.330(3) . ?
C7 C7 1.376(4) 3_566 ?
C7 S1 1.718(2) . ?
S1 C6 1.7574(18) . ?
N1 C1 1.336(3) . ?
N1 C5 1.341(3) . ?
C3 C4 1.392(3) . ?
C3 C6 1.468(3) . ?
C3 C2 1.391(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.384(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.391(3) . ?
C2 H2 0.9500 . ?
C5 H5 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
C6 N2 C7 107.37(16) . 3_566 ?
N2 C7 C7 118.2(2) 3_566 3_566 ?
N2 C7 S1 132.07(15) 3_566 . ?
C7 C7 S1 109.73(19) 3_566 . ?
C7 S1 C6 88.15(9) . . ?
C1 N1 C5 116.78(18) . . ?
C4 C3 C6 119.55(18) . . ?
C2 C3 C4 118.00(18) . . ?
C2 C3 C6 122.45(18) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 118.98(19) . . ?
C5 C4 H4 120.5 . . ?
N2 C6 S1 116.55(14) . . ?
N2 C6 C3 122.79(17) . . ?
C3 C6 S1 120.65(14) . . ?
N1 C1 H1 118.1 . . ?
N1 C1 C2 123.90(19) . . ?
C2 C1 H1 118.1 . . ?
C3 C2 H2 120.7 . . ?
C1 C2 C3 118.65(19) . . ?
C1 C2 H2 120.7 . . ?
N1 C5 C4 123.70(19) . . ?
N1 C5 H5 118.2 . . ?
C4 C5 H5 118.2 . . ?

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
N2 C7 S1 C6 -179.8(2) 3_566 . . . ?
C7 N2 C6 S1 0.1(2) 3_566 . . . ?
C7 N2 C6 C3 -178.99(17) 3_566 . . . ?
C7 C7 S1 C6 -0.2(2) 3_566 . . . ?
C7 S1 C6 N2 0.08(16) . . . . ?
C7 S1 C6 C3 179.17(16) . . . . ?
N1 C1 C2 C3 -0.2(3) . . . . ?
C3 C4 C5 N1 0.1(3) . . . . ?
C4 C3 C6 N2 0.8(3) . . . . ?
C4 C3 C6 S1 -178.25(15) . . . . ?
C4 C3 C2 C1 0.5(3) . . . . ?
C6 C3 C4 C5 179.49(18) . . . . ?
C6 C3 C2 C1 -179.40(18) . . . . ?
C1 N1 C5 C4 0.2(3) . . . . ?
C2 C3 C4 C5 -0.4(3) . . . . ?
C2 C3 C6 N2 -179.30(18) . . . . ?
C2 C3 C6 S1 1.7(3) . . . . ?
C5 N1 C1 C2 -0.2(3) . . . . ?

_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_p21c_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2260280'
loop_
_audit_author_name
_audit_author_address
'Felix J. Rizzuto'
;The University of New South Wales
Australia
;
_audit_update_record             
;
2023-05-03 deposited with the CCDC.	2023-10-27 downloaded from the CCDC.
;
_audit_creation_date             2023-05-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H8 N4 S2'
_chemical_formula_sum            'C14 H8 N4 S2'
_chemical_formula_weight         296.36
_chemical_melting_point          ?
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'
S S 0.1246 0.1234 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   8.4275(6)
_cell_length_b                   6.3040(4)
_cell_length_c                   11.7480(7)
_cell_angle_alpha                90
_cell_angle_beta                 93.544(6)
_cell_angle_gamma                90
_cell_volume                     622.94(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2871
_cell_measurement_temperature    150.15
_cell_measurement_theta_max      29.4610
_cell_measurement_theta_min      3.6340
_shelx_estimated_absorpt_T_max   0.955
_shelx_estimated_absorpt_T_min   0.860
_exptl_absorpt_coefficient_mu    0.420
_exptl_absorpt_correction_T_min  0.8601
_exptl_absorpt_correction_T_max  0.9552
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
; 
 'frozen onto a mohair fibre in paratone-N oil' 
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             304
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.900
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5958
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.900
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.058
_diffrn_reflns_theta_min         3.475
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean 10.5861
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.900
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1376
_reflns_number_total             1645
_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_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.430
_refine_diff_density_min         -0.226
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         1645
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0418
_refine_ls_restrained_S_all      1.309
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0516P)²+0.1932P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1004
_refine_ls_wR_factor_ref         0.1072
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 N1-C4 \\sim C4-C2 \\sim C2-C3 \\sim C3-C5 \\sim C5-C1 \\sim C1-N1
 with sigma of 0.1
3. Restrained planarity
 N1, C4, C2, C3, C5, C1
 with sigma of 0.1
4.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C2(H2), C5(H5), C1(H1)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
N2 N 0.11340(19) 0.2190(2) 0.55808(12) 0.0233(3) Uani 1 1 d . . . . .
N1 N 0.4390(2) 0.8022(3) 0.38150(13) 0.0276(4) Uani 1 1 d D . . . .
C7 C -0.0201(2) -0.0431(3) 0.44708(14) 0.0216(4) Uani 1 1 d . . . . .
C6 C 0.1470(2) 0.2693(3) 0.45387(14) 0.0212(4) Uani 1 1 d . . . . .
S1 S 0.06520(6) 0.10565(7) 0.34413(4) 0.02476(17) Uani 1 1 d . . . . .
C4 C 0.2841(2) 0.6038(3) 0.51112(15) 0.0237(4) Uani 1 1 d D . . . .
H4 H 0.246424 0.590169 0.585335 0.028 Uiso 1 1 calc R U . . .
C2 C 0.3072(2) 0.4794(3) 0.32076(14) 0.0237(4) Uani 1 1 d D . . . .
H2 H 0.283961 0.380128 0.261193 0.028 Uiso 1 1 calc R U . . .
C3 C 0.2464(2) 0.4524(3) 0.42737(14) 0.0203(4) Uani 1 1 d D . . . .
C5 C 0.3776(2) 0.7743(3) 0.48365(16) 0.0259(4) Uani 1 1 d D . . . .
H5 H 0.399963 0.878861 0.540628 0.031 Uiso 1 1 calc R U . . .
C1 C 0.4022(2) 0.6538(3) 0.30361(15) 0.0268(4) Uani 1 1 d D . . . .
H1 H 0.444368 0.669006 0.230888 0.032 Uiso 1 1 calc R U . . .


_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
N2 C7 1.358(2) 3_556 ?
N2 C6 1.313(2) . ?
N1 C5 1.348(2) . ?
N1 C1 1.332(2) . ?
C7 C7 1.380(3) 3_556 ?
C7 S1 1.7223(18) . ?
C6 S1 1.7586(18) . ?
C6 C3 1.471(2) . ?
C4 H4 0.9500 . ?
C4 C3 1.393(2) . ?
C4 C5 1.383(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.393(2) . ?
C2 C1 1.383(3) . ?
C5 H5 0.9500 . ?
C1 H1 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
C6 N2 C7 108.28(15) . 3_556 ?
C1 N1 C5 115.74(16) . . ?
N2 C7 C7 118.1(2) 3_556 3_556 ?
N2 C7 S1 132.73(13) 3_556 . ?
C7 C7 S1 109.18(18) 3_556 . ?
N2 C6 S1 116.37(14) . . ?
N2 C6 C3 123.09(16) . . ?
C3 C6 S1 120.54(12) . . ?
C7 S1 C6 88.08(8) . . ?
C3 C4 H4 120.8 . . ?
C5 C4 H4 120.8 . . ?
C5 C4 C3 118.42(16) . . ?
C3 C2 H2 120.8 . . ?
C1 C2 H2 120.8 . . ?
C1 C2 C3 118.47(16) . . ?
C4 C3 C6 119.73(15) . . ?
C2 C3 C6 122.14(16) . . ?
C2 C3 C4 118.12(17) . . ?
N1 C5 C4 124.42(17) . . ?
N1 C5 H5 117.8 . . ?
C4 C5 H5 117.8 . . ?
N1 C1 C2 124.82(16) . . ?
N1 C1 H1 117.6 . . ?
C2 C1 H1 117.6 . . ?

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
N2 C7 S1 C6 -179.7(2) 3_556 . . . ?
N2 C6 S1 C7 -0.33(16) . . . . ?
N2 C6 C3 C4 -12.3(3) . . . . ?
N2 C6 C3 C2 166.77(18) . . . . ?
C7 N2 C6 S1 0.5(2) 3_556 . . . ?
C7 N2 C6 C3 -179.93(16) 3_556 . . . ?
C7 C7 S1 C6 0.07(19) 3_556 . . . ?
S1 C6 C3 C4 167.29(14) . . . . ?
S1 C6 C3 C2 -13.6(2) . . . . ?
C3 C6 S1 C7 -179.94(16) . . . . ?
C3 C4 C5 N1 -1.8(3) . . . . ?
C3 C2 C1 N1 -1.0(3) . . . . ?
C5 N1 C1 C2 0.3(3) . . . . ?
C5 C4 C3 C6 -179.91(17) . . . . ?
C5 C4 C3 C2 1.0(3) . . . . ?
C1 N1 C5 C4 1.2(3) . . . . ?
C1 C2 C3 C6 -178.76(17) . . . . ?
C1 C2 C3 C4 0.3(3) . . . . ?

_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_2
_database_code_depnum_ccdc_archive 'CCDC 2260282'
loop_
_audit_author_name
_audit_author_address
'Shyam C. Pal'
;Department of Chemistry, Indian Institute of Technology Kharagpur, Kharagpur
India
;
_audit_update_record             
;
2023-05-03 deposited with the CCDC.	2023-10-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C70 H40 N12 O8 S6 Zn2'
_chemical_formula_weight         1500.28

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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.728(7)
_cell_length_b                   15.36(5)
_cell_length_c                   15.369(8)
_cell_angle_alpha                93.63(7)
_cell_angle_beta                 113.88(4)
_cell_angle_gamma                91.64(5)
_cell_volume                     3167(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    12243
_cell_measurement_theta_min      2.909
_cell_measurement_theta_max      27.196

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_F_000             1528
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    1.025
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.976
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_process_details   'SADABS 2.10 (Bruker 2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       /w-scans
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30531
_diffrn_reflns_av_unetI/netI     0.0488
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.909
_diffrn_reflns_theta_max         27.196
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             13748
_reflns_number_gt                12243
_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_data_collection       'SMART 5.628 (Bruker, 2003)'
_computing_cell_refinement       'SAINT 6.45 ( Bruker, 2003)'
_computing_data_reduction        'SAINT 6.45 ( Bruker, 2003)'
_computing_structure_solution    SIR-97
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Diamond 2.1e'
_computing_publication_material  ?
_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)+(0.0477P)²+58.6233P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13748
_refine_ls_number_parameters     883
_refine_ls_number_restraints     588
_refine_ls_R_factor_all          0.0980
_refine_ls_R_factor_gt           0.0913
_refine_ls_wR_factor_ref         0.2485
_refine_ls_wR_factor_gt          0.2451
_refine_ls_goodness_of_fit_ref   1.166
_refine_ls_restrained_S_all      1.158
_refine_ls_shift/su_max          0.000
_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 0.36085(6) 0.58005(5) -0.20261(5) 0.01086(18) Uani 1 1 d . U . . .
Zn2 Zn 0.14146(6) 0.57181(5) 0.71039(5) 0.01106(18) Uani 1 1 d . U . . .
S4 S 1.05714(13) 0.74444(12) -0.08214(13) 0.0181(4) Uani 1 1 d . U . . .
S2 S -0.37522(14) 0.69652(13) 0.43692(13) 0.0222(4) Uani 1 1 d . U . . .
S3 S 0.89430(14) 0.72002(14) 0.08178(13) 0.0232(4) Uani 1 1 d . U . . .
S1 S -0.53027(14) 0.75589(13) 0.60364(13) 0.0205(4) Uani 1 1 d . U . . .
S5 S 1.06596(15) -0.00486(14) 0.90386(14) 0.0257(4) Uani 1 1 d . U . . .
S6 S -0.58468(16) 0.03710(15) 0.57375(15) 0.0291(4) Uani 1 1 d . U . . .
O1 O 0.3291(4) 0.5966(3) -0.0843(3) 0.0141(9) Uani 1 1 d . U . . .
O7 O 0.1819(4) -0.2975(3) 0.7563(3) 0.0153(10) Uani 1 1 d . U . . .
O2 O 0.1684(4) 0.5532(3) -0.1489(3) 0.0154(10) Uani 1 1 d . U . . .
O4 O 0.3348(4) 0.5572(3) 0.6537(3) 0.0160(10) Uani 1 1 d . U . . .
O6 O 0.3207(4) 0.4490(3) 0.7937(4) 0.0176(10) Uani 1 1 d . U . . .
O5 O 0.1586(4) 0.4403(3) 0.6905(3) 0.0166(10) Uani 1 1 d . U . . .
O3 O 0.1765(4) 0.5912(3) 0.5963(3) 0.0168(10) Uani 1 1 d . U . . .
O8 O 0.3408(4) -0.2904(3) 0.7712(3) 0.0161(10) Uani 1 1 d . U . . .
N5 N 0.5138(4) 0.5897(4) -0.1418(4) 0.0146(11) Uani 1 1 d . U . . .
N1 N -0.0085(4) 0.5879(4) 0.6517(4) 0.0137(11) Uani 1 1 d . U . . .
N6 N 0.8679(4) 0.6796(4) -0.0962(4) 0.0167(12) Uani 1 1 d . U . . .
N3 N -0.5587(5) 0.7629(4) 0.4231(5) 0.0219(13) Uani 1 1 d . U . . .
N2 N -0.3462(4) 0.6903(4) 0.6175(4) 0.0171(12) Uani 1 1 d . U . . .
N7 N 1.0842(5) 0.7875(4) 0.0958(5) 0.0230(13) Uani 1 1 d . U . . .
N9 N -0.3976(5) -0.0293(5) 0.6063(5) 0.0265(14) Uani 1 1 d . U . . .
C28 C 0.2501(5) 0.5769(4) -0.0779(5) 0.0131(12) Uani 1 1 d . U . . .
N10 N 0.8853(5) -0.0578(5) 0.9182(5) 0.0253(14) Uani 1 1 d . U . . .
C15 C 0.2548(5) 0.5759(4) 0.5867(5) 0.0133(12) Uani 1 1 d . U . . .
C25 C 0.2505(5) 0.5807(4) 0.0209(5) 0.0136(13) Uani 1 1 d . U . . .
C47 C 0.5622(5) 0.5950(4) -0.2000(5) 0.0154(13) Uani 1 1 d . U . . .
H47 H 0.5255 0.5807 -0.2665 0.018 Uiso 1 1 calc R U . . .
C33 C -0.0585(5) 0.6037(4) 0.5594(5) 0.0140(13) Uani 1 1 d . U . . .
H33 H -0.0267 0.5962 0.5168 0.017 Uiso 1 1 calc R U . . .
C1 C 0.2396(5) 0.4078(4) 0.7400(5) 0.0148(13) Uani 1 1 d . U . . .
C16 C 0.2529(5) 0.5788(4) 0.4873(5) 0.0140(13) Uani 1 1 d . U . . .
C17 C 0.3369(5) 0.5558(4) 0.4706(5) 0.0148(13) Uani 1 1 d . U . . .
H17 H 0.3945 0.5386 0.5214 0.018 Uiso 1 1 calc R U . . .
C46 C 0.6625(5) 0.6201(4) -0.1679(5) 0.0156(13) Uani 1 1 d . U . . .
H46 H 0.6929 0.6229 -0.2117 0.019 Uiso 1 1 calc R U . . .
C5 C 0.2428(5) 0.1233(5) 0.7312(5) 0.0167(13) Uani 1 1 d . U . . .
C12 C 0.2611(5) -0.2553(5) 0.7617(5) 0.0156(13) Uani 1 1 d . U . . .
C35 C -0.4375(5) 0.7218(5) 0.5687(5) 0.0179(14) Uani 1 1 d . U . . .
C13 C 0.1644(6) -0.1194(5) 0.7294(5) 0.0199(14) Uani 1 1 d . U . . .
H13 H 0.1064 -0.1539 0.7208 0.024 Uiso 1 1 calc R U . . .
C19 C 0.2513(5) 0.5844(4) 0.3031(5) 0.0154(13) Uani 1 1 d . U . . .
C11 C 0.2560(5) -0.1583(5) 0.7526(5) 0.0162(13) Uani 1 1 d . U . . .
C22 C 0.2499(5) 0.5858(4) 0.2053(5) 0.0151(13) Uani 1 1 d . U . . .
C26 C 0.1632(5) 0.5540(4) 0.0325(5) 0.0142(13) Uani 1 1 d . U . . .
H26 H 0.1047 0.5342 -0.0219 0.017 Uiso 1 1 calc R U . . .
C18 C 0.3353(5) 0.5585(5) 0.3793(5) 0.0160(13) Uani 1 1 d . U . . .
H18 H 0.3919 0.5424 0.3686 0.019 Uiso 1 1 calc R U . . .
C20 C 0.1682(5) 0.6081(4) 0.3209(5) 0.0158(13) Uani 1 1 d . U . . .
H20 H 0.1111 0.6265 0.2704 0.019 Uiso 1 1 calc R U . . .
C10 C 0.3409(5) -0.1061(5) 0.7650(5) 0.0185(14) Uani 1 1 d . U . . .
H10 H 0.4026 -0.1321 0.7796 0.022 Uiso 1 1 calc R U . . .
N12 N 0.5548(5) -0.1388(5) 0.9415(5) 0.0273(15) Uani 1 1 d . U . . .
N11 N -0.0671(6) -0.1635(5) 0.6571(6) 0.0364(17) Uani 1 1 d . U . . .
N8 N 1.4285(5) 0.8962(5) 0.1179(5) 0.0280(15) Uani 1 1 d . U . . .
C29 C -0.0555(5) 0.5983(4) 0.7110(5) 0.0151(13) Uani 1 1 d . U . . .
H29 H -0.0205 0.5870 0.7759 0.018 Uiso 1 1 calc R U . . .
C27 C 0.1626(5) 0.5567(5) 0.1234(5) 0.0170(14) Uani 1 1 d . U . . .
H27 H 0.1037 0.5391 0.1304 0.020 Uiso 1 1 calc R U . . .
C2 C 0.2392(5) 0.3084(4) 0.7358(5) 0.0141(13) Uani 1 1 d . U . . .
C31 C -0.2039(5) 0.6422(5) 0.5864(5) 0.0161(13) Uani 1 1 d . U . . .
C52 C 1.2303(5) 0.8287(5) 0.0620(5) 0.0195(14) Uani 1 1 d . U . . .
C3 C 0.3284(5) 0.2679(4) 0.7742(5) 0.0157(13) Uani 1 1 d . U . . .
H3 H 0.3891 0.3027 0.8013 0.019 Uiso 1 1 calc R U . . .
C70 C 0.9796(6) -0.0189(5) 0.9535(5) 0.0228(15) Uani 1 1 d . U . . .
C21 C 0.1684(5) 0.6049(5) 0.4113(5) 0.0169(13) Uani 1 1 d . U . . .
H21 H 0.1114 0.6204 0.4218 0.020 Uiso 1 1 calc R U . . .
C48 C 0.8234(5) 0.6750(5) -0.0364(5) 0.0163(13) Uani 1 1 d . U . . .
C45 C 0.7186(5) 0.6414(4) -0.0695(5) 0.0149(13) Uani 1 1 d . U . . .
C23 C 0.3358(5) 0.6126(5) 0.1924(5) 0.0181(14) Uani 1 1 d . U . . .
H23 H 0.3943 0.6328 0.2466 0.022 Uiso 1 1 calc R U . . .
C50 C 0.9614(5) 0.7189(5) -0.0477(5) 0.0162(13) Uani 1 1 d . U . . .
C43 C 0.5684(5) 0.6074(5) -0.0470(5) 0.0165(13) Uani 1 1 d . U . . .
H43 H 0.5362 0.6022 -0.0049 0.020 Uiso 1 1 calc R U . . .
C69 C 0.8499(5) -0.0479(5) 0.9851(5) 0.0185(14) Uani 1 1 d . U . . .
C24 C 0.3366(5) 0.6101(5) 0.1019(5) 0.0166(13) Uani 1 1 d . U . . .
H24 H 0.3953 0.6283 0.0949 0.020 Uiso 1 1 calc R U . . .
C37 C -0.6003(5) 0.7789(5) 0.4838(5) 0.0189(14) Uani 1 1 d . U . . .
C30 C -0.1513(5) 0.6243(5) 0.6821(5) 0.0166(13) Uani 1 1 d . U . . .
H30 H -0.1815 0.6301 0.7262 0.020 Uiso 1 1 calc R U . . .
C51 C 1.1274(5) 0.7904(5) 0.0358(5) 0.0183(14) Uani 1 1 d . U . . .
C32 C -0.1560(5) 0.6308(5) 0.5245(5) 0.0178(14) Uani 1 1 d . U . . .
H32 H -0.1894 0.6415 0.4591 0.021 Uiso 1 1 calc R U . . .
C4 C 0.3307(6) 0.1770(5) 0.7737(5) 0.0198(14) Uani 1 1 d . U . . .
H4 H 0.3927 0.1511 0.8026 0.024 Uiso 1 1 calc R U . . .
C44 C 0.6701(5) 0.6331(5) -0.0077(5) 0.0193(14) Uani 1 1 d . U . . .
H44 H 0.7056 0.6448 0.0593 0.023 Uiso 1 1 calc R U . . .
C36 C -0.4686(5) 0.7307(5) 0.4714(5) 0.0193(14) Uani 1 1 d . U . . .
C6 C 0.1509(6) 0.1631(5) 0.6910(5) 0.0207(15) Uani 1 1 d . U . . .
H6 H 0.0902 0.1281 0.6634 0.025 Uiso 1 1 calc R U . . .
C9 C 0.3353(5) -0.0161(5) 0.7560(5) 0.0184(14) Uani 1 1 d . U . . .
H9 H 0.3937 0.0181 0.7651 0.022 Uiso 1 1 calc R U . . .
C49 C 0.9914(5) 0.7463(5) 0.0485(5) 0.0186(14) Uani 1 1 d . U . . .
N4 N -0.8952(6) 0.8711(5) 0.3961(6) 0.0345(17) Uani 1 1 d . U . . .
C38 C -0.7009(6) 0.8106(5) 0.4547(5) 0.0209(15) Uani 1 1 d . U . . .
C34 C -0.3050(5) 0.6744(5) 0.5558(5) 0.0156(13) Uani 1 1 d . U . . .
C8 C 0.2450(5) 0.0251(5) 0.7337(5) 0.0175(14) Uani 1 1 d . U . . .
C7 C 0.1499(6) 0.2554(5) 0.6923(5) 0.0216(15) Uani 1 1 d . U . . .
H7 H 0.0884 0.2820 0.6634 0.026 Uiso 1 1 calc R U . . .
C55 C 1.3808(6) 0.8433(5) 0.0376(6) 0.0249(16) Uani 1 1 d . U . . .
H55 H 1.4165 0.8284 -0.0002 0.030 Uiso 1 1 calc R U . . .
C14 C 0.1597(6) -0.0290(5) 0.7191(5) 0.0202(14) Uani 1 1 d . U . . .
H14 H 0.0974 -0.0035 0.7020 0.024 Uiso 1 1 calc R U . . .
C56 C 1.2824(6) 0.8085(5) 0.0053(6) 0.0224(15) Uani 1 1 d . U . . .
H56 H 1.2522 0.7727 -0.0529 0.027 Uiso 1 1 calc R U . . .
C66 C 0.7497(6) -0.0800(5) 0.9708(6) 0.0236(16) Uani 1 1 d . U . . .
C68 C 0.5983(6) -0.1686(5) 0.8833(6) 0.0253(16) Uani 1 1 d . U . . .
H68 H 0.5615 -0.2107 0.8321 0.030 Uiso 1 1 calc R U . . .
C62 C -0.3508(6) -0.0514(5) 0.5488(6) 0.0248(16) Uani 1 1 d . U . . .
C64 C 0.6089(6) -0.0799(5) 1.0129(6) 0.0254(16) Uani 1 1 d . U . . .
H64 H 0.5798 -0.0579 1.0543 0.030 Uiso 1 1 calc R U . . .
C67 C 0.6928(6) -0.1414(5) 0.8941(6) 0.0258(16) Uani 1 1 d . U . . .
H67 H 0.7191 -0.1636 0.8506 0.031 Uiso 1 1 calc R U . . .
C53 C 1.2769(6) 0.8859(5) 0.1453(6) 0.0227(15) Uani 1 1 d . U . . .
H53 H 1.2426 0.9024 0.1838 0.027 Uiso 1 1 calc R U . . .
C59 C -0.2530(6) -0.0870(6) 0.5845(6) 0.0280(17) Uani 1 1 d . U . . .
C41 C -0.8514(7) 0.8574(6) 0.3349(6) 0.0307(18) Uani 1 1 d . U . . .
H41 H -0.8879 0.8693 0.2704 0.037 Uiso 1 1 calc R U . . .
C54 C 1.3754(6) 0.9178(6) 0.1697(6) 0.0277(17) Uani 1 1 d . U . . .
H54 H 1.4064 0.9566 0.2255 0.033 Uiso 1 1 calc R U . . .
C63 C -0.4872(6) -0.0006(5) 0.5493(6) 0.0260(17) Uani 1 1 d . U . . .
C65 C 0.7062(6) -0.0481(5) 1.0312(6) 0.0251(16) Uani 1 1 d . U . . .
H65 H 0.7412 -0.0061 1.0832 0.030 Uiso 1 1 calc R U . . .
C42 C -0.7572(6) 0.8271(5) 0.3589(6) 0.0266(17) Uani 1 1 d . U . . .
H42 H -0.7311 0.8177 0.3120 0.032 Uiso 1 1 calc R U . . .
C39 C -0.7453(7) 0.8230(6) 0.5199(7) 0.0322(19) Uani 1 1 d . U . . .
H39 H -0.7109 0.8107 0.5846 0.039 Uiso 1 1 calc R U . . .
C61 C -0.1089(7) -0.1423(6) 0.5668(7) 0.038(2) Uani 1 1 d . U . . .
H61 H -0.0742 -0.1533 0.5272 0.046 Uiso 1 1 calc R U . . .
C58 C -0.2087(7) -0.1065(6) 0.6798(7) 0.0325(19) Uani 1 1 d . U . . .
H58 H -0.2404 -0.0945 0.7218 0.039 Uiso 1 1 calc R U . . .
C40 C -0.8419(8) 0.8540(7) 0.4875(7) 0.039(2) Uani 1 1 d . U . . .
H40 H -0.8708 0.8632 0.5322 0.047 Uiso 1 1 calc R U . . .
C57 C -0.1166(7) -0.1443(6) 0.7117(7) 0.036(2) Uani 1 1 d . U . . .
H57 H -0.0871 -0.1572 0.7766 0.044 Uiso 1 1 calc R U . . .
C60 C -0.2008(7) -0.1049(6) 0.5272(7) 0.0341(19) Uani 1 1 d . U . . .
H60 H -0.2277 -0.0917 0.4623 0.041 Uiso 1 1 calc R U . . .


_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 2.056(5) . ?
Zn1 N5 2.057(6) . ?
Zn1 O8 2.061(8) 1_564 ?
Zn1 O6 2.072(8) 1_554 ?
Zn1 O4 2.087(5) 1_554 ?
Zn1 Zn2 2.950(3) 1_554 ?
Zn2 N1 2.049(6) . ?
Zn2 O3 2.055(5) . ?
Zn2 O5 2.061(8) . ?
Zn2 O7 2.072(8) 1_565 ?
Zn2 O2 2.075(5) 1_556 ?
Zn2 Zn1 2.950(3) 1_556 ?
S4 C50 1.739(7) . ?
S4 C51 1.769(8) . ?
S2 C36 1.745(8) . ?
S2 C34 1.758(7) . ?
S3 C49 1.747(8) . ?
S3 C48 1.769(7) . ?
S1 C35 1.741(8) . ?
S1 C37 1.774(8) . ?
S5 C70 1.743(8) . ?
S5 C69 1.778(8) 2_757 ?
S6 C63 1.730(9) . ?
S6 C62 1.764(8) 2_456 ?
O1 C28 1.237(8) . ?
O7 C12 1.289(9) . ?
O7 Zn2 2.072(8) 1_545 ?
O2 C28 1.278(8) . ?
O2 Zn2 2.075(5) 1_554 ?
O4 C15 1.267(8) . ?
O4 Zn1 2.087(5) 1_556 ?
O6 C1 1.265(9) . ?
O6 Zn1 2.072(8) 1_556 ?
O5 C1 1.265(9) . ?
O3 C15 1.247(8) . ?
O8 C12 1.263(9) . ?
O8 Zn1 2.061(8) 1_546 ?
N5 C43 1.354(9) . ?
N5 C47 1.356(9) . ?
N1 C33 1.350(9) . ?
N1 C29 1.354(9) . ?
N6 C48 1.331(9) . ?
N6 C50 1.371(9) . ?
N3 C37 1.323(10) . ?
N3 C36 1.357(10) . ?
N2 C34 1.331(9) . ?
N2 C35 1.367(9) . ?
N7 C51 1.319(10) . ?
N7 C49 1.373(10) . ?
N9 C62 1.357(11) . ?
N9 C63 1.361(11) . ?
C28 C25 1.513(9) . ?
N10 C69 1.331(10) . ?
N10 C70 1.372(11) . ?
C15 C16 1.520(9) . ?
C25 C24 1.407(10) . ?
C25 C26 1.422(9) . ?
C47 C46 1.388(10) . ?
C47 H47 0.9500 . ?
C33 C32 1.400(10) . ?
C33 H33 0.9500 . ?
C1 C2 1.524(10) . ?
C16 C17 1.410(9) . ?
C16 C21 1.410(10) . ?
C17 C18 1.397(9) . ?
C17 H17 0.9500 . ?
C46 C45 1.410(10) . ?
C46 H46 0.9500 . ?
C5 C4 1.403(10) . ?
C5 C6 1.416(10) . ?
C5 C8 1.512(11) . ?
C12 C11 1.506(11) . ?
C35 C36 1.392(10) . ?
C13 C14 1.407(11) . ?
C13 C11 1.411(10) . ?
C13 H13 0.9500 . ?
C19 C18 1.406(10) . ?
C19 C20 1.411(10) . ?
C19 C22 1.496(9) . ?
C11 C10 1.405(10) . ?
C22 C23 1.411(10) . ?
C22 C27 1.422(10) . ?
C26 C27 1.398(9) . ?
C26 H26 0.9500 . ?
C18 H18 0.9500 . ?
C20 C21 1.392(9) . ?
C20 H20 0.9500 . ?
C10 C9 1.399(11) . ?
C10 H10 0.9500 . ?
N12 C64 1.335(11) . ?
N12 C68 1.360(11) . ?
N11 C61 1.338(13) . ?
N11 C57 1.342(12) . ?
N8 C55 1.348(11) . ?
N8 C54 1.358(11) . ?
C29 C30 1.378(10) . ?
C29 H29 0.9500 . ?
C27 H27 0.9500 . ?
C2 C3 1.388(10) . ?
C2 C7 1.412(10) . ?
C31 C32 1.402(10) . ?
C31 C30 1.407(10) . ?
C31 C34 1.479(10) . ?
C52 C56 1.401(10) . ?
C52 C53 1.411(11) . ?
C52 C51 1.493(10) . ?
C3 C4 1.398(11) . ?
C3 H3 0.9500 . ?
C70 C70 1.385(15) 2_757 ?
C21 H21 0.9500 . ?
C48 C45 1.481(10) . ?
C45 C44 1.409(10) . ?
C23 C24 1.394(10) . ?
C23 H23 0.9500 . ?
C50 C49 1.394(10) . ?
C43 C44 1.403(10) . ?
C43 H43 0.9500 . ?
C69 C66 1.467(11) . ?
C69 S5 1.778(8) 2_757 ?
C24 H24 0.9500 . ?
C37 C38 1.470(10) . ?
C30 H30 0.9500 . ?
C32 H32 0.9500 . ?
C4 H4 0.9500 . ?
C44 H44 0.9500 . ?
C6 C7 1.418(11) . ?
C6 H6 0.9500 . ?
C9 C8 1.412(10) . ?
C9 H9 0.9500 . ?
N4 C41 1.348(12) . ?
N4 C40 1.352(13) . ?
C38 C39 1.409(11) . ?
C38 C42 1.411(11) . ?
C8 C14 1.417(10) . ?
C7 H7 0.9500 . ?
C55 C56 1.404(11) . ?
C55 H55 0.9500 . ?
C14 H14 0.9500 . ?
C56 H56 0.9500 . ?
C66 C65 1.397(11) . ?
C66 C67 1.413(12) . ?
C68 C67 1.382(11) . ?
C68 H68 0.9500 . ?
C62 C59 1.455(12) . ?
C62 S6 1.764(8) 2_456 ?
C64 C65 1.410(11) . ?
C64 H64 0.9500 . ?
C67 H67 0.9500 . ?
C53 C54 1.407(11) . ?
C53 H53 0.9500 . ?
C59 C58 1.398(12) . ?
C59 C60 1.404(12) . ?
C41 C42 1.387(12) . ?
C41 H41 0.9500 . ?
C54 H54 0.9500 . ?
C63 C63 1.407(16) 2_456 ?
C65 H65 0.9500 . ?
C42 H42 0.9500 . ?
C39 C40 1.411(13) . ?
C39 H39 0.9500 . ?
C61 C60 1.398(13) . ?
C61 H61 0.9500 . ?
C58 C57 1.399(13) . ?
C58 H58 0.9500 . ?
C40 H40 0.9500 . ?
C57 H57 0.9500 . ?
C60 H60 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 N5 101.5(2) . . ?
O1 Zn1 O8 91.9(2) . 1_564 ?
N5 Zn1 O8 96.9(3) . 1_564 ?
O1 Zn1 O6 86.0(2) . 1_554 ?
N5 Zn1 O6 105.8(3) . 1_554 ?
O8 Zn1 O6 157.2(2) 1_564 1_554 ?
O1 Zn1 O4 158.3(2) . 1_554 ?
N5 Zn1 O4 100.1(2) . 1_554 ?
O8 Zn1 O4 86.4(2) 1_564 1_554 ?
O6 Zn1 O4 87.2(2) 1_554 1_554 ?
O1 Zn1 Zn2 78.30(15) . 1_554 ?
N5 Zn1 Zn2 178.32(17) . 1_554 ?
O8 Zn1 Zn2 81.5(2) 1_564 1_554 ?
O6 Zn1 Zn2 75.9(2) 1_554 1_554 ?
O4 Zn1 Zn2 80.07(15) 1_554 1_554 ?
N1 Zn2 O3 101.0(2) . . ?
N1 Zn2 O5 106.6(3) . . ?
O3 Zn2 O5 88.4(2) . . ?
N1 Zn2 O7 95.1(3) . 1_565 ?
O3 Zn2 O7 88.4(2) . 1_565 ?
O5 Zn2 O7 158.3(2) . 1_565 ?
N1 Zn2 O2 102.1(2) . 1_556 ?
O3 Zn2 O2 156.7(2) . 1_556 ?
O5 Zn2 O2 88.1(2) . 1_556 ?
O7 Zn2 O2 86.4(2) 1_565 1_556 ?
N1 Zn2 Zn1 170.63(17) . 1_556 ?
O3 Zn2 Zn1 77.28(16) . 1_556 ?
O5 Zn2 Zn1 82.7(2) . 1_556 ?
O7 Zn2 Zn1 75.7(2) 1_565 1_556 ?
O2 Zn2 Zn1 79.40(14) 1_556 1_556 ?
C50 S4 C51 88.2(4) . . ?
C36 S2 C34 88.4(3) . . ?
C49 S3 C48 89.0(3) . . ?
C35 S1 C37 87.9(4) . . ?
C70 S5 C69 88.7(4) . 2_757 ?
C63 S6 C62 88.5(4) . 2_456 ?
C28 O1 Zn1 127.8(5) . . ?
C12 O7 Zn2 126.4(5) . 1_545 ?
C28 O2 Zn2 123.9(4) . 1_554 ?
C15 O4 Zn1 122.6(4) . 1_556 ?
C1 O6 Zn1 128.1(5) . 1_556 ?
C1 O5 Zn2 120.1(5) . . ?
C15 O3 Zn2 128.7(5) . . ?
C12 O8 Zn1 121.8(5) . 1_546 ?
C43 N5 C47 117.2(6) . . ?
C43 N5 Zn1 123.3(5) . . ?
C47 N5 Zn1 118.4(5) . . ?
C33 N1 C29 118.1(6) . . ?
C33 N1 Zn2 122.5(5) . . ?
C29 N1 Zn2 118.4(5) . . ?
C48 N6 C50 108.9(6) . . ?
C37 N3 C36 108.2(6) . . ?
C34 N2 C35 107.7(6) . . ?
C51 N7 C49 108.4(6) . . ?
C62 N9 C63 106.6(7) . . ?
O1 C28 O2 124.5(6) . . ?
O1 C28 C25 117.7(6) . . ?
O2 C28 C25 117.8(6) . . ?
C69 N10 C70 108.5(7) . . ?
O3 C15 O4 124.4(6) . . ?
O3 C15 C16 117.3(6) . . ?
O4 C15 C16 118.2(6) . . ?
C24 C25 C26 119.2(6) . . ?
C24 C25 C28 120.9(6) . . ?
C26 C25 C28 119.8(6) . . ?
N5 C47 C46 123.7(6) . . ?
N5 C47 H47 118.2 . . ?
C46 C47 H47 118.2 . . ?
N1 C33 C32 121.9(6) . . ?
N1 C33 H33 119.0 . . ?
C32 C33 H33 119.0 . . ?
O5 C1 O6 126.8(7) . . ?
O5 C1 C2 116.6(6) . . ?
O6 C1 C2 116.6(6) . . ?
C17 C16 C21 119.3(6) . . ?
C17 C16 C15 119.9(6) . . ?
C21 C16 C15 120.8(6) . . ?
C18 C17 C16 120.0(6) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C47 C46 C45 119.2(6) . . ?
C47 C46 H46 120.4 . . ?
C45 C46 H46 120.4 . . ?
C4 C5 C6 118.7(7) . . ?
C4 C5 C8 120.9(7) . . ?
C6 C5 C8 120.3(7) . . ?
O8 C12 O7 124.3(7) . . ?
O8 C12 C11 118.6(6) . . ?
O7 C12 C11 117.1(6) . . ?
N2 C35 C36 118.8(6) . . ?
N2 C35 S1 132.6(6) . . ?
C36 C35 S1 108.7(5) . . ?
C14 C13 C11 119.4(7) . . ?
C14 C13 H13 120.3 . . ?
C11 C13 H13 120.3 . . ?
C18 C19 C20 118.3(6) . . ?
C18 C19 C22 120.7(6) . . ?
C20 C19 C22 121.0(6) . . ?
C10 C11 C13 119.3(7) . . ?
C10 C11 C12 121.0(6) . . ?
C13 C11 C12 119.7(6) . . ?
C23 C22 C27 118.7(6) . . ?
C23 C22 C19 120.9(6) . . ?
C27 C22 C19 120.4(6) . . ?
C27 C26 C25 120.5(6) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C17 C18 C19 121.2(6) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 H18 119.4 . . ?
C21 C20 C19 121.1(6) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C9 C10 C11 120.5(7) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C64 N12 C68 116.3(7) . . ?
C61 N11 C57 116.5(9) . . ?
C55 N8 C54 116.3(7) . . ?
N1 C29 C30 123.5(6) . . ?
N1 C29 H29 118.3 . . ?
C30 C29 H29 118.3 . . ?
C26 C27 C22 120.1(6) . . ?
C26 C27 H27 119.9 . . ?
C22 C27 H27 119.9 . . ?
C3 C2 C7 118.5(7) . . ?
C3 C2 C1 119.8(6) . . ?
C7 C2 C1 121.7(6) . . ?
C32 C31 C30 117.7(7) . . ?
C32 C31 C34 122.7(6) . . ?
C30 C31 C34 119.5(6) . . ?
C56 C52 C53 118.9(7) . . ?
C56 C52 C51 121.0(7) . . ?
C53 C52 C51 120.1(7) . . ?
C2 C3 C4 121.4(7) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
N10 C70 C70 118.8(9) . 2_757 ?
N10 C70 S5 132.7(6) . . ?
C70 C70 S5 108.5(8) 2_757 . ?
C20 C21 C16 120.1(6) . . ?
C20 C21 H21 119.9 . . ?
C16 C21 H21 119.9 . . ?
N6 C48 C45 121.7(6) . . ?
N6 C48 S3 115.4(5) . . ?
C45 C48 S3 122.7(5) . . ?
C44 C45 C46 117.8(6) . . ?
C44 C45 C48 123.2(6) . . ?
C46 C45 C48 119.0(6) . . ?
C24 C23 C22 121.3(7) . . ?
C24 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
N6 C50 C49 118.3(6) . . ?
N6 C50 S4 132.7(5) . . ?
C49 C50 S4 109.0(5) . . ?
N5 C43 C44 123.3(6) . . ?
N5 C43 H43 118.4 . . ?
C44 C43 H43 118.4 . . ?
N10 C69 C66 123.3(7) . . ?
N10 C69 S5 115.4(6) . 2_757 ?
C66 C69 S5 121.4(6) . 2_757 ?
C23 C24 C25 120.1(6) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
N3 C37 C38 122.9(7) . . ?
N3 C37 S1 116.4(6) . . ?
C38 C37 S1 120.6(5) . . ?
C29 C30 C31 119.0(6) . . ?
C29 C30 H30 120.5 . . ?
C31 C30 H30 120.5 . . ?
N7 C51 C52 124.0(7) . . ?
N7 C51 S4 116.5(6) . . ?
C52 C51 S4 119.5(5) . . ?
C33 C32 C31 119.7(7) . . ?
C33 C32 H32 120.2 . . ?
C31 C32 H32 120.2 . . ?
C3 C4 C5 120.9(7) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
C43 C44 C45 118.9(7) . . ?
C43 C44 H44 120.6 . . ?
C45 C44 H44 120.6 . . ?
N3 C36 C35 118.8(7) . . ?
N3 C36 S2 132.8(6) . . ?
C35 C36 S2 108.4(5) . . ?
C5 C6 C7 119.6(7) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 H6 120.2 . . ?
C10 C9 C8 121.6(7) . . ?
C10 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
N7 C49 C50 117.9(6) . . ?
N7 C49 S3 133.8(6) . . ?
C50 C49 S3 108.3(5) . . ?
C41 N4 C40 116.6(8) . . ?
C39 C38 C42 117.8(8) . . ?
C39 C38 C37 121.7(7) . . ?
C42 C38 C37 120.5(7) . . ?
N2 C34 C31 121.5(6) . . ?
N2 C34 S2 116.8(5) . . ?
C31 C34 S2 121.7(5) . . ?
C9 C8 C14 117.0(7) . . ?
C9 C8 C5 120.3(6) . . ?
C14 C8 C5 122.6(7) . . ?
C2 C7 C6 120.9(7) . . ?
C2 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
N8 C55 C56 125.1(8) . . ?
N8 C55 H55 117.4 . . ?
C56 C55 H55 117.4 . . ?
C13 C14 C8 122.0(7) . . ?
C13 C14 H14 119.0 . . ?
C8 C14 H14 119.0 . . ?
C52 C56 C55 117.6(7) . . ?
C52 C56 H56 121.2 . . ?
C55 C56 H56 121.2 . . ?
C65 C66 C67 117.9(8) . . ?
C65 C66 C69 120.7(7) . . ?
C67 C66 C69 121.3(7) . . ?
N12 C68 C67 124.1(8) . . ?
N12 C68 H68 117.9 . . ?
C67 C68 H68 117.9 . . ?
N9 C62 C59 122.5(7) . . ?
N9 C62 S6 116.8(6) . 2_456 ?
C59 C62 S6 120.7(6) . 2_456 ?
N12 C64 C65 124.5(8) . . ?
N12 C64 H64 117.8 . . ?
C65 C64 H64 117.8 . . ?
C68 C67 C66 118.9(8) . . ?
C68 C67 H67 120.5 . . ?
C66 C67 H67 120.5 . . ?
C54 C53 C52 118.4(7) . . ?
C54 C53 H53 120.8 . . ?
C52 C53 H53 120.8 . . ?
C58 C59 C60 117.6(8) . . ?
C58 C59 C62 119.2(8) . . ?
C60 C59 C62 123.2(8) . . ?
N4 C41 C42 125.0(8) . . ?
N4 C41 H41 117.5 . . ?
C42 C41 H41 117.5 . . ?
N8 C54 C53 123.6(8) . . ?
N8 C54 H54 118.2 . . ?
C53 C54 H54 118.2 . . ?
N9 C63 C63 119.3(10) . 2_456 ?
N9 C63 S6 132.0(6) . . ?
C63 C63 S6 108.7(8) 2_456 . ?
C66 C65 C64 118.3(8) . . ?
C66 C65 H65 120.9 . . ?
C64 C65 H65 120.9 . . ?
C41 C42 C38 118.4(8) . . ?
C41 C42 H42 120.8 . . ?
C38 C42 H42 120.8 . . ?
C38 C39 C40 118.9(8) . . ?
C38 C39 H39 120.6 . . ?
C40 C39 H39 120.6 . . ?
N11 C61 C60 123.7(9) . . ?
N11 C61 H61 118.1 . . ?
C60 C61 H61 118.1 . . ?
C59 C58 C57 118.4(9) . . ?
C59 C58 H58 120.8 . . ?
C57 C58 H58 120.8 . . ?
N4 C40 C39 123.3(9) . . ?
N4 C40 H40 118.4 . . ?
C39 C40 H40 118.4 . . ?
N11 C57 C58 124.6(9) . . ?
N11 C57 H57 117.7 . . ?
C58 C57 H57 117.7 . . ?
C61 C60 C59 119.2(9) . . ?
C61 C60 H60 120.4 . . ?
C59 C60 H60 120.4 . . ?

_refine_diff_density_max         0.099
_refine_diff_density_min         -0.987
_refine_diff_density_rms         0.187

####################################################################### 
# 
# 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_1-Zn
_database_code_depnum_ccdc_archive 'CCDC 2260279'
loop_
_audit_author_name
_audit_author_address
'Felix J. Rizzuto'
;The University of New South Wales
Australia
;
_audit_update_record             
;
2023-05-03 deposited with the CCDC.	2023-10-27 downloaded from the CCDC.
;
_audit_creation_date             2023-05-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C40 H20 N8 O8 S6 Zn2, 2(C3 H7 N O)'
_chemical_formula_sum            'C46 H34 N10 O10 S6 Zn2'
_chemical_formula_weight         1209.93
_chemical_melting_point          ?
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/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   17.1947(2)
_cell_length_b                   18.5446(2)
_cell_length_c                   15.7154(2)
_cell_angle_alpha                90
_cell_angle_beta                 100.9740(10)
_cell_angle_gamma                90
_cell_volume                     4919.52(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    36300
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      75.5450
_cell_measurement_theta_min      3.6020
_shelx_estimated_absorpt_T_max   0.705
_shelx_estimated_absorpt_T_min   0.261
_exptl_absorpt_coefficient_mu    4.173
_exptl_absorpt_correction_T_max  0.7051
_exptl_absorpt_correction_T_min  0.2610
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31d (release 11-02-2014 CrysAlis171 .NET)
(compiled Feb 11 2014,18:09:27)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2464
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.09
_exptl_special_details           
;
 'frozen to a mohair fibre in paratone-N oil' 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            90328
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         75.928
_diffrn_reflns_theta_min         3.541
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean 10.5861
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9065
_reflns_number_total             10207
_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_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31d (release 11-02-2014 CrysAlis171 .NET)
(compiled Feb 11 2014,18:09:27)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31d (release 11-02-2014 CrysAlis171 .NET)
(compiled Feb 11 2014,18:09:27)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31d (release 11-02-2014 CrysAlis171 .NET)
(compiled Feb 11 2014,18:09:27)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         2.567
_refine_diff_density_min         -0.870
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         10207
_refine_ls_number_restraints     394
_refine_ls_R_factor_all          0.0819
_refine_ls_R_factor_gt           0.0730
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0599P)²+37.1028P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1754
_refine_ls_wR_factor_ref         0.1796
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained planarity
 C1, C2, C3, C4, C5, N1
 with sigma of 0.1
 C15, C16, C17, C18, C19, N5
 with sigma of 0.1
 C10, C11, C12, C13, C14, N4
 with sigma of 0.1
3. Rigid bond restraints
 N6, N2, N7, N3, N50, N60, N5, N1, N4, N8, C35, C34, C22, C8, C52, C51, C50,
 C61, C60, C62, C16, C3, C15, C17, C19, C12, C27, C40, C30, C2, C18, C29, C4,
 C32, C5, C20, C39, C28, C1, C11, C23, C37, C31, C33, C6, C13, C14, C7, C9, C36,
  C25, C26, C38, C10, C24, C21
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
N6 \\sim N2 \\sim N7 \\sim N3 \\sim N50 \\sim N60 \\sim N5 \\sim N1 \\sim N4
\\sim N8 \\sim C35 \\sim C34 \\sim C22 \\sim C8 \\sim C52 \\sim C51 \\sim C50
\\sim C61 \\sim C60 \\sim C62 \\sim C16 \\sim C3 \\sim C15 \\sim C17 \\sim C19
\\sim C12 \\sim C27 \\sim C40 \\sim C30 \\sim C2 \\sim C18 \\sim C29 \\sim C4
\\sim C32 \\sim C5 \\sim C20 \\sim C39 \\sim C28 \\sim C1 \\sim C11 \\sim C23
\\sim C37 \\sim C31 \\sim C33 \\sim C6 \\sim C13 \\sim C14 \\sim C7 \\sim C9
\\sim C36 \\sim C25 \\sim C26 \\sim C38 \\sim C10 \\sim C24 \\sim C21: within
2A with sigma of 0.002 and sigma for terminal atoms of 0.004 within 2A
5.a Me refined with riding coordinates:
 C52(H52A,H52B,H52C), C51(H51A,H51B,H51C), C61(H61A,H61B,H61C), C62(H62A,H62B,
 H62C)
5.b Aromatic/amide H refined with riding coordinates:
 C50(H50), C60(H60), C16(H16), C15(H15), C19(H19), C12(H12), C27(H27), C2(H2),
 C18(H18), C4(H4), C32(H32), C5(H5), C28(H28), C1(H1), C11(H11), C37(H37),
 C31(H31), C13(H13), C14(H14), C25(H25), C26(H26), C38(H38)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
O5 O 0.38460(19) 0.54312(16) 0.3854(2) 0.0210(6) Uani 1 1 d . . . . .
O4 O 0.39591(19) 0.45738(16) 0.1031(2) 0.0214(6) Uani 1 1 d . . . . .
O3 O 0.36084(19) 0.41372(18) 0.2230(2) 0.0224(7) Uani 1 1 d . . . . .
O6 O 0.4238(2) 0.58730(18) 0.2683(2) 0.0228(7) Uani 1 1 d . . . . .
S1 S 0.79417(7) 0.36584(8) 0.29248(10) 0.0344(3) Uani 1 1 d . . . . .
S3 S 0.83566(8) 0.64179(9) 0.20552(11) 0.0432(4) Uani 1 1 d . . . . .
N6 N 0.8005(2) 0.4904(2) 0.3749(3) 0.0239(7) Uani 1 1 d . U . . .
N2 N 0.8157(2) 0.5111(2) 0.1267(3) 0.0254(7) Uani 1 1 d . U . . .
S2 S -0.03754(7) 0.51791(7) 0.38450(9) 0.0312(3) Uani 1 1 d . . . . .
S4 S -0.02756(8) 0.49266(8) 0.10978(10) 0.0367(3) Uani 1 1 d . . . . .
N7 N -0.0432(2) 0.3938(3) 0.3020(3) 0.0294(7) Uani 1 1 d . U . . .
N3 N -0.0066(2) 0.6216(3) 0.1888(3) 0.0329(6) Uani 1 1 d . U . . .
C35 C 0.4028(3) 0.5942(2) 0.3396(3) 0.0182(7) Uani 1 1 d . U . . .
C34 C 0.3794(2) 0.4060(2) 0.1497(3) 0.0163(7) Uani 1 1 d . U . . .
C22 C 0.0059(3) 0.4459(3) 0.3364(3) 0.0278(7) Uani 1 1 d . U . . .
C8 C 0.0303(3) 0.5673(3) 0.1525(4) 0.0301(7) Uani 1 1 d . U . . .
N50 N 0.1354(5) 0.7409(4) 0.9348(5) 0.0713(13) Uani 1 1 d . U . . .
N60 N 0.8790(6) 0.7567(5) 0.9894(7) 0.107(2) Uani 1 1 d . U . . .
O50 O 0.1246(6) 0.8557(3) 0.9814(5) 0.112(3) Uani 1 1 d . . . . .
C52 C 0.1727(6) 0.6713(4) 0.9468(6) 0.0735(17) Uani 1 1 d . U . . .
H52A H 0.145811 0.638058 0.902286 0.110 Uiso 1 1 calc R U . . .
H52B H 0.228480 0.675716 0.942094 0.110 Uiso 1 1 calc R U . . .
H52C H 0.169124 0.652666 1.004330 0.110 Uiso 1 1 calc R U . . .
C51 C 0.0677(6) 0.7488(5) 0.8640(6) 0.0825(19) Uani 1 1 d . U . . .
H51A H 0.057777 0.702977 0.832744 0.124 Uiso 1 1 calc R U . . .
H51B H 0.020882 0.762413 0.887351 0.124 Uiso 1 1 calc R U . . .
H51C H 0.079010 0.786353 0.824136 0.124 Uiso 1 1 calc R U . . .
C50 C 0.1596(6) 0.7950(5) 0.9853(6) 0.0720(15) Uani 1 1 d . U . . .
H50 H 0.206344 0.788936 1.027905 0.086 Uiso 1 1 calc R U . . .
O60 O 0.9124(9) 0.6435(4) 0.9576(7) 0.183(6) Uani 1 1 d . . . . .
C61 C 0.9577(7) 0.7714(6) 1.0460(8) 0.106(2) Uani 1 1 d . U . . .
H61A H 0.958712 0.820971 1.067839 0.159 Uiso 1 1 calc R U . . .
H61B H 0.966228 0.737705 1.094904 0.159 Uiso 1 1 calc R U . . .
H61C H 0.999676 0.765223 1.012291 0.159 Uiso 1 1 calc R U . . .
C60 C 0.8630(8) 0.6950(7) 0.9528(9) 0.109(2) Uani 1 1 d . U . . .
H60 H 0.811167 0.687467 0.920217 0.130 Uiso 1 1 calc R U . . .
C62 C 0.8264(7) 0.8182(7) 0.9791(9) 0.114(2) Uani 1 1 d . U . . .
H62A H 0.852205 0.858625 1.013514 0.171 Uiso 1 1 calc R U . . .
H62B H 0.813918 0.832092 0.917800 0.171 Uiso 1 1 calc R U . . .
H62C H 0.777414 0.805599 0.998825 0.171 Uiso 1 1 calc R U . . .
Zn1 Zn 0.40105(3) 0.56165(3) 0.14122(4) 0.01617(15) Uani 1 1 d . . . . .
Zn2 Zn 0.38202(3) 0.43814(3) 0.35090(4) 0.01565(15) Uani 1 1 d . . . . .
S6 S 0.38630(7) 0.68023(6) 0.47895(7) 0.0243(2) Uani 1 1 d . . . . .
S5 S 0.38725(7) 0.18141(6) 0.50910(7) 0.0227(2) Uani 1 1 d . . . . .
N5 N 0.5070(2) 0.4343(2) 0.3551(2) 0.0200(6) Uani 1 1 d . U . . .
N1 N 0.5285(2) 0.5600(2) 0.1533(3) 0.0226(6) Uani 1 1 d . U . . .
N4 N 0.2764(2) 0.5678(2) 0.1418(3) 0.0242(6) Uani 1 1 d . U . . .
O7 O 0.3922(2) 0.61238(18) 0.0266(2) 0.0290(8) Uani 1 1 d . . . . .
N8 N 0.2533(2) 0.4426(2) 0.3374(3) 0.0259(6) Uani 1 1 d . U . . .
O1 O 0.3888(2) 0.38980(18) 0.4682(2) 0.0271(7) Uani 1 1 d . . . . .
O2 O 0.3823(2) 0.3001(2) 0.3752(2) 0.0359(9) Uani 1 1 d . . . . .
C16 C 0.6187(3) 0.3786(3) 0.3123(3) 0.0220(6) Uani 1 1 d . U . . .
H16 H 0.639633 0.339426 0.284786 0.026 Uiso 1 1 calc R U . . .
C3 C 0.6917(3) 0.5654(3) 0.1616(3) 0.0239(6) Uani 1 1 d . U . . .
C15 C 0.5393(3) 0.3802(3) 0.3166(3) 0.0215(6) Uani 1 1 d . U . . .
H15 H 0.506280 0.341784 0.291387 0.026 Uiso 1 1 calc R U . . .
C17 C 0.6678(3) 0.4343(2) 0.3485(3) 0.0208(5) Uani 1 1 d . U . . .
C19 C 0.5552(3) 0.4863(2) 0.3930(3) 0.0207(6) Uani 1 1 d . U . . .
H19 H 0.533175 0.523348 0.422892 0.025 Uiso 1 1 calc R U . . .
C12 C 0.2271(3) 0.5162(3) 0.1031(3) 0.0258(6) Uani 1 1 d . U . . .
H12 H 0.248192 0.479425 0.072064 0.031 Uiso 1 1 calc R U . . .
C27 C 0.2218(3) 0.4906(3) 0.3853(3) 0.0271(6) Uani 1 1 d . U . . .
H27 H 0.256062 0.523764 0.420206 0.033 Uiso 1 1 calc R U . . .
C40 C 0.3905(3) 0.6798(3) 0.0433(3) 0.0254(10) Uani 1 1 d . . . . .
C30 C 0.3865(3) 0.2731(2) 0.5228(3) 0.0227(7) Uani 1 1 d . U . . .
O8 O 0.3872(3) 0.7046(2) 0.1147(2) 0.0457(11) Uani 1 1 d . . . . .
C2 C 0.6462(3) 0.5089(3) 0.1181(3) 0.0239(6) Uani 1 1 d . U . . .
H2 H 0.670273 0.471357 0.091161 0.029 Uiso 1 1 calc R U . . .
C18 C 0.6352(3) 0.4895(2) 0.3912(3) 0.0212(6) Uani 1 1 d . U . . .
H18 H 0.667130 0.528031 0.418217 0.025 Uiso 1 1 calc R U . . .
C29 C 0.3866(3) 0.3229(3) 0.4495(3) 0.0230(7) Uani 1 1 d . U . . .
C4 C 0.6537(3) 0.6179(3) 0.2007(3) 0.0255(6) Uani 1 1 d . U . . .
H4 H 0.683089 0.656188 0.231645 0.031 Uiso 1 1 calc R U . . .
C32 C 0.3796(3) 0.2303(2) 0.6603(3) 0.0236(7) Uani 1 1 d . U . . .
H32 H 0.376337 0.233275 0.719870 0.028 Uiso 1 1 calc R U . . .
C5 C 0.5722(3) 0.6143(3) 0.1945(3) 0.0245(6) Uani 1 1 d . U . . .
H5 H 0.546320 0.651441 0.220182 0.029 Uiso 1 1 calc R U . . .
C20 C 0.7513(3) 0.4364(3) 0.3427(3) 0.0232(6) Uani 1 1 d . U . . .
C39 C 0.3942(3) 0.7718(2) 0.4695(3) 0.0233(7) Uani 1 1 d . U . . .
C28 C 0.1414(3) 0.4937(3) 0.3858(3) 0.0276(6) Uani 1 1 d . U . . .
H28 H 0.121487 0.528139 0.420995 0.033 Uiso 1 1 calc R U . . .
C1 C 0.5656(3) 0.5097(3) 0.1157(3) 0.0230(6) Uani 1 1 d . U . . .
H1 H 0.534638 0.472015 0.085320 0.028 Uiso 1 1 calc R U . . .
C11 C 0.1477(3) 0.5139(3) 0.1062(3) 0.0272(6) Uani 1 1 d . U . . .
H11 H 0.115790 0.475369 0.079209 0.033 Uiso 1 1 calc R U . . .
C23 C -0.1265(3) 0.4737(3) 0.3588(3) 0.0261(10) Uani 1 1 d . . . . .
C37 C 0.4127(3) 0.7309(2) 0.3352(3) 0.0230(6) Uani 1 1 d . U . . .
H37 H 0.422546 0.734225 0.277837 0.028 Uiso 1 1 calc R U . . .
C31 C 0.3834(3) 0.2909(3) 0.6064(3) 0.0240(7) Uani 1 1 d . U . . .
H31 H 0.383696 0.339243 0.626459 0.029 Uiso 1 1 calc R U . . .
C33 C 0.3812(3) 0.3329(2) 0.1160(3) 0.0189(7) Uani 1 1 d . U . . .
C6 C 0.7767(3) 0.5674(3) 0.1622(3) 0.0258(6) Uani 1 1 d . U . . .
C13 C 0.2440(3) 0.6211(3) 0.1823(3) 0.0264(6) Uani 1 1 d . U . . .
H13 H 0.277629 0.658868 0.208516 0.032 Uiso 1 1 calc R U . . .
C14 C 0.1649(3) 0.6238(3) 0.1876(3) 0.0279(6) Uani 1 1 d . U . . .
H14 H 0.144727 0.662387 0.216749 0.034 Uiso 1 1 calc R U . . .
C7 C -0.1063(3) 0.5354(3) 0.1391(3) 0.0297(8) Uani 1 1 d . U . . .
C9 C -0.0850(3) 0.6000(3) 0.1782(4) 0.0317(7) Uani 1 1 d . U . . .
C36 C 0.4012(3) 0.6671(2) 0.3751(3) 0.0201(6) Uani 1 1 d . U . . .
C25 C 0.1227(3) 0.3972(3) 0.2847(3) 0.0287(6) Uani 1 1 d . U . . .
H25 H 0.089735 0.363715 0.248792 0.034 Uiso 1 1 calc R U . . .
C26 C 0.2036(3) 0.3976(3) 0.2878(3) 0.0279(7) Uani 1 1 d . U . . .
H26 H 0.224936 0.364096 0.252704 0.034 Uiso 1 1 calc R U . . .
C38 C 0.4082(3) 0.7906(3) 0.3887(3) 0.0244(7) Uani 1 1 d . U . . .
H38 H 0.414155 0.838991 0.371213 0.029 Uiso 1 1 calc R U . . .
C10 C 0.1144(3) 0.5676(3) 0.1487(3) 0.0276(6) Uani 1 1 d . U . . .
C24 C 0.0903(3) 0.4467(3) 0.3351(3) 0.0270(6) Uani 1 1 d . U . . .
C21 C 0.8829(3) 0.4105(3) 0.3162(3) 0.0287(11) 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
O5 C35 1.264(5) . ?
O5 Zn2 2.019(3) . ?
O4 C34 1.267(5) . ?
O4 Zn1 2.021(3) . ?
O3 C34 1.262(5) . ?
O3 Zn2 2.024(3) . ?
O6 C35 1.247(5) . ?
O6 Zn1 2.018(3) . ?
S1 C20 1.761(5) . ?
S1 C21 1.713(5) . ?
S3 C6 1.770(5) . ?
S3 C9 1.694(5) 1_655 ?
N6 C20 1.347(6) . ?
N6 C23 1.363(6) 1_655 ?
N2 C6 1.411(7) . ?
N2 C7 1.393(6) 1_655 ?
S2 C22 1.768(5) . ?
S2 C23 1.715(5) . ?
S4 C8 1.763(5) . ?
S4 C7 1.705(5) . ?
N7 C22 1.328(7) . ?
N7 C21 1.368(6) 1_455 ?
N3 C8 1.370(7) . ?
N3 C9 1.385(6) . ?
C35 C36 1.465(6) . ?
C34 C33 1.457(6) . ?
C22 C24 1.456(6) . ?
C8 C10 1.459(7) . ?
N50 C52 1.437(11) . ?
N50 C51 1.457(12) . ?
N50 C50 1.298(10) . ?
N60 C61 1.495(14) . ?
N60 C60 1.287(13) . ?
N60 C62 1.446(15) . ?
O50 C50 1.273(11) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C50 H50 0.9500 . ?
O60 C60 1.270(17) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C60 H60 0.9500 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
Zn1 N1 2.164(4) . ?
Zn1 N4 2.149(4) . ?
Zn1 O7 2.012(3) . ?
Zn2 N5 2.138(4) . ?
Zn2 N8 2.185(4) . ?
Zn2 O1 2.033(3) . ?
S6 C39 1.712(5) . ?
S6 C36 1.716(5) . ?
S5 C30 1.714(5) . ?
S5 C33 1.723(5) 4_566 ?
N5 C15 1.345(6) . ?
N5 C19 1.336(6) . ?
N1 C5 1.347(6) . ?
N1 C1 1.329(6) . ?
N4 C12 1.345(6) . ?
N4 C13 1.351(6) . ?
O7 C40 1.278(6) . ?
N8 C27 1.345(6) . ?
N8 C26 1.335(6) . ?
O1 C29 1.274(6) . ?
O2 C29 1.232(6) . ?
C16 H16 0.9500 . ?
C16 C15 1.380(6) . ?
C16 C17 1.386(6) . ?
C3 C2 1.404(7) . ?
C3 C4 1.381(7) . ?
C3 C6 1.460(6) . ?
C15 H15 0.9500 . ?
C17 C18 1.398(6) . ?
C17 C20 1.455(6) . ?
C19 H19 0.9500 . ?
C19 C18 1.384(6) . ?
C12 H12 0.9500 . ?
C12 C11 1.376(7) . ?
C27 H27 0.9500 . ?
C27 C28 1.385(7) . ?
C40 O8 1.223(6) . ?
C40 C39 1.479(6) 4_575 ?
C30 C29 1.476(6) . ?
C30 C31 1.366(7) . ?
C2 H2 0.9500 . ?
C2 C1 1.381(6) . ?
C18 H18 0.9500 . ?
C4 H4 0.9500 . ?
C4 C5 1.388(6) . ?
C32 H32 0.9500 . ?
C32 C31 1.416(6) . ?
C32 C33 1.367(6) 4_566 ?
C5 H5 0.9500 . ?
C39 C38 1.380(7) . ?
C28 H28 0.9500 . ?
C28 C24 1.379(7) . ?
C1 H1 0.9500 . ?
C11 H11 0.9500 . ?
C11 C10 1.383(7) . ?
C23 C21 1.373(7) 1_455 ?
C37 H37 0.9500 . ?
C37 C36 1.372(6) . ?
C37 C38 1.402(6) . ?
C31 H31 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.380(7) . ?
C14 H14 0.9500 . ?
C14 C10 1.418(7) . ?
C7 C9 1.364(8) . ?
C25 H25 0.9500 . ?
C25 C26 1.382(7) . ?
C25 C24 1.397(7) . ?
C26 H26 0.9500 . ?
C38 H38 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
C35 O5 Zn2 124.4(3) . . ?
C34 O4 Zn1 123.4(3) . . ?
C34 O3 Zn2 154.6(3) . . ?
C35 O6 Zn1 151.5(3) . . ?
C21 S1 C20 88.6(2) . . ?
C9 S3 C6 88.6(2) 1_655 . ?
C20 N6 C23 107.2(4) . 1_655 ?
C7 N2 C6 102.9(4) 1_655 . ?
C23 S2 C22 88.2(2) . . ?
C7 S4 C8 87.2(3) . . ?
C22 N7 C21 107.9(4) . 1_455 ?
C8 N3 C9 104.8(4) . . ?
O5 C35 C36 116.7(4) . . ?
O6 C35 O5 125.5(4) . . ?
O6 C35 C36 117.8(4) . . ?
O4 C34 C33 117.9(4) . . ?
O3 C34 O4 124.5(4) . . ?
O3 C34 C33 117.7(4) . . ?
N7 C22 S2 115.9(4) . . ?
N7 C22 C24 124.0(5) . . ?
C24 C22 S2 120.1(4) . . ?
N3 C8 S4 117.5(4) . . ?
N3 C8 C10 123.8(5) . . ?
C10 C8 S4 118.7(4) . . ?
C52 N50 C51 117.5(7) . . ?
C50 N50 C52 122.1(8) . . ?
C50 N50 C51 120.4(8) . . ?
C60 N60 C61 121.4(12) . . ?
C60 N60 C62 125.1(12) . . ?
C62 N60 C61 113.5(9) . . ?
N50 C52 H52A 109.5 . . ?
N50 C52 H52B 109.5 . . ?
N50 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N50 C51 H51A 109.5 . . ?
N50 C51 H51B 109.5 . . ?
N50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N50 C50 H50 117.9 . . ?
O50 C50 N50 124.2(10) . . ?
O50 C50 H50 117.9 . . ?
N60 C61 H61A 109.5 . . ?
N60 C61 H61B 109.5 . . ?
N60 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
N60 C60 H60 118.0 . . ?
O60 C60 N60 123.9(13) . . ?
O60 C60 H60 118.0 . . ?
N60 C62 H62A 109.5 . . ?
N60 C62 H62B 109.5 . . ?
N60 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
O4 Zn1 N1 89.92(14) . . ?
O4 Zn1 N4 93.72(14) . . ?
O6 Zn1 O4 120.55(13) . . ?
O6 Zn1 N1 85.10(14) . . ?
O6 Zn1 N4 89.31(15) . . ?
N4 Zn1 N1 174.34(15) . . ?
O7 Zn1 O4 100.96(14) . . ?
O7 Zn1 O6 138.02(14) . . ?
O7 Zn1 N1 89.31(15) . . ?
O7 Zn1 N4 94.24(15) . . ?
O5 Zn2 O3 118.22(13) . . ?
O5 Zn2 N5 93.05(14) . . ?
O5 Zn2 N8 87.68(14) . . ?
O5 Zn2 O1 100.79(14) . . ?
O3 Zn2 N5 90.76(14) . . ?
O3 Zn2 N8 85.69(14) . . ?
O3 Zn2 O1 140.34(14) . . ?
N5 Zn2 N8 176.28(15) . . ?
O1 Zn2 N5 94.23(14) . . ?
O1 Zn2 N8 89.21(15) . . ?
C39 S6 C36 91.7(2) . . ?
C30 S5 C33 91.6(2) . 4_566 ?
C15 N5 Zn2 120.7(3) . . ?
C19 N5 Zn2 121.6(3) . . ?
C19 N5 C15 117.7(4) . . ?
C5 N1 Zn1 119.6(3) . . ?
C1 N1 Zn1 122.3(3) . . ?
C1 N1 C5 117.9(4) . . ?
C12 N4 Zn1 120.2(3) . . ?
C12 N4 C13 117.0(4) . . ?
C13 N4 Zn1 122.8(3) . . ?
C40 O7 Zn1 105.9(3) . . ?
C27 N8 Zn2 118.6(3) . . ?
C26 N8 Zn2 123.9(3) . . ?
C26 N8 C27 117.4(4) . . ?
C29 O1 Zn2 103.1(3) . . ?
C15 C16 H16 120.2 . . ?
C15 C16 C17 119.6(4) . . ?
C17 C16 H16 120.2 . . ?
C2 C3 C6 119.1(4) . . ?
C4 C3 C2 118.4(4) . . ?
C4 C3 C6 122.5(5) . . ?
N5 C15 C16 122.4(4) . . ?
N5 C15 H15 118.8 . . ?
C16 C15 H15 118.8 . . ?
C16 C17 C18 118.3(4) . . ?
C16 C17 C20 121.6(4) . . ?
C18 C17 C20 120.0(4) . . ?
N5 C19 H19 118.1 . . ?
N5 C19 C18 123.8(4) . . ?
C18 C19 H19 118.1 . . ?
N4 C12 H12 118.3 . . ?
N4 C12 C11 123.4(5) . . ?
C11 C12 H12 118.3 . . ?
N8 C27 H27 118.7 . . ?
N8 C27 C28 122.6(5) . . ?
C28 C27 H27 118.7 . . ?
O7 C40 C39 115.2(4) . 4_575 ?
O8 C40 O7 124.3(5) . . ?
O8 C40 C39 120.5(5) . 4_575 ?
C29 C30 S5 121.4(4) . . ?
C31 C30 S5 111.3(3) . . ?
C31 C30 C29 127.3(4) . . ?
C3 C2 H2 121.0 . . ?
C1 C2 C3 118.0(4) . . ?
C1 C2 H2 121.0 . . ?
C17 C18 H18 121.0 . . ?
C19 C18 C17 118.0(4) . . ?
C19 C18 H18 121.0 . . ?
O1 C29 C30 115.7(4) . . ?
O2 C29 O1 123.2(4) . . ?
O2 C29 C30 121.1(4) . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.5(5) . . ?
C5 C4 H4 120.2 . . ?
C31 C32 H32 124.2 . . ?
C33 C32 H32 124.2 4_566 . ?
C33 C32 C31 111.6(4) 4_566 . ?
N1 C5 C4 122.2(4) . . ?
N1 C5 H5 118.9 . . ?
C4 C5 H5 118.9 . . ?
N6 C20 S1 115.7(3) . . ?
N6 C20 C17 123.5(4) . . ?
C17 C20 S1 120.7(4) . . ?
C40 C39 S6 121.2(4) 4_576 . ?
C38 C39 S6 111.2(3) . . ?
C38 C39 C40 127.5(4) . 4_576 ?
C27 C28 H28 120.1 . . ?
C24 C28 C27 119.8(5) . . ?
C24 C28 H28 120.1 . . ?
N1 C1 C2 124.0(4) . . ?
N1 C1 H1 118.0 . . ?
C2 C1 H1 118.0 . . ?
C12 C11 H11 120.0 . . ?
C12 C11 C10 119.9(5) . . ?
C10 C11 H11 120.0 . . ?
N6 C23 S2 131.2(4) 1_455 . ?
N6 C23 C21 118.9(5) 1_455 1_455 ?
C21 C23 S2 109.9(4) 1_455 . ?
C36 C37 H37 123.9 . . ?
C36 C37 C38 112.2(4) . . ?
C38 C37 H37 123.9 . . ?
C30 C31 C32 113.5(4) . . ?
C30 C31 H31 123.3 . . ?
C32 C31 H31 123.3 . . ?
C34 C33 S5 120.5(3) . 4_565 ?
C32 C33 C34 127.5(4) 4_565 . ?
C32 C33 S5 112.0(3) 4_565 4_565 ?
N2 C6 S3 116.6(3) . . ?
N2 C6 C3 122.0(4) . . ?
C3 C6 S3 121.4(4) . . ?
N4 C13 H13 118.2 . . ?
N4 C13 C14 123.6(5) . . ?
C14 C13 H13 118.2 . . ?
C13 C14 H14 120.7 . . ?
C13 C14 C10 118.5(5) . . ?
C10 C14 H14 120.7 . . ?
N2 C7 S4 127.2(4) 1_455 . ?
C9 C7 N2 121.0(5) . 1_455 ?
C9 C7 S4 111.8(4) . . ?
N3 C9 S3 130.5(4) . 1_455 ?
C7 C9 S3 110.9(4) . 1_455 ?
C7 C9 N3 118.6(5) . . ?
C35 C36 S6 120.7(3) . . ?
C37 C36 C35 127.4(4) . . ?
C37 C36 S6 111.9(3) . . ?
C26 C25 H25 120.5 . . ?
C26 C25 C24 118.9(5) . . ?
C24 C25 H25 120.5 . . ?
N8 C26 C25 123.6(5) . . ?
N8 C26 H26 118.2 . . ?
C25 C26 H26 118.2 . . ?
C39 C38 C37 113.1(4) . . ?
C39 C38 H38 123.5 . . ?
C37 C38 H38 123.5 . . ?
C11 C10 C8 121.4(5) . . ?
C11 C10 C14 117.5(4) . . ?
C14 C10 C8 121.0(5) . . ?
C28 C24 C22 121.7(5) . . ?
C28 C24 C25 117.7(4) . . ?
C25 C24 C22 120.6(5) . . ?
N7 C21 S1 132.2(4) 1_655 . ?
N7 C21 C23 118.1(5) 1_655 1_655 ?
C23 C21 S1 109.6(4) 1_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
O5 C35 C36 S6 7.2(6) . . . . ?
O5 C35 C36 C37 -174.7(5) . . . . ?
O4 C34 C33 S5 -11.8(6) . . . 4_565 ?
O4 C34 C33 C32 167.3(5) . . . 4_565 ?
O3 C34 C33 S5 167.6(3) . . . 4_565 ?
O3 C34 C33 C32 -13.3(7) . . . 4_565 ?
O6 C35 C36 S6 -171.1(3) . . . . ?
O6 C35 C36 C37 7.0(7) . . . . ?
N2 C7 C9 S3 -0.5(7) 1_455 . . 1_455 ?
N2 C7 C9 N3 -179.9(5) 1_455 . . . ?
S2 C22 C24 C28 13.9(7) . . . . ?
S2 C22 C24 C25 -168.8(4) . . . . ?
S4 C8 C10 C11 5.4(7) . . . . ?
S4 C8 C10 C14 -175.4(4) . . . . ?
S4 C7 C9 S3 179.3(3) . . . 1_455 ?
S4 C7 C9 N3 -0.2(7) . . . . ?
N7 C22 C24 C28 -166.9(5) . . . . ?
N7 C22 C24 C25 10.4(8) . . . . ?
N3 C8 C10 C11 -175.6(5) . . . . ?
N3 C8 C10 C14 3.6(8) . . . . ?
C22 S2 C23 N6 177.8(5) . . . 1_455 ?
C22 S2 C23 C21 -0.7(4) . . . 1_455 ?
C8 S4 C7 N2 179.2(5) . . . 1_455 ?
C8 S4 C7 C9 -0.5(4) . . . . ?
C8 N3 C9 S3 -178.4(5) . . . 1_455 ?
C8 N3 C9 C7 0.9(7) . . . . ?
C52 N50 C50 O50 -174.1(9) . . . . ?
C51 N50 C50 O50 4.9(15) . . . . ?
C61 N60 C60 O60 -4(2) . . . . ?
C62 N60 C60 O60 174.4(13) . . . . ?
Zn1 O4 C34 O3 3.4(6) . . . . ?
Zn1 O4 C34 C33 -177.3(3) . . . . ?
Zn1 O6 C35 O5 68.1(9) . . . . ?
Zn1 O6 C35 C36 -113.8(6) . . . . ?
Zn1 N1 C5 C4 -176.9(4) . . . . ?
Zn1 N1 C1 C2 176.5(3) . . . . ?
Zn1 N4 C12 C11 175.2(4) . . . . ?
Zn1 N4 C13 C14 -176.2(4) . . . . ?
Zn1 O7 C40 O8 -6.3(6) . . . . ?
Zn1 O7 C40 C39 172.6(3) . . . 4_575 ?
Zn2 O5 C35 O6 -2.1(6) . . . . ?
Zn2 O5 C35 C36 179.8(3) . . . . ?
Zn2 O3 C34 O4 -69.5(9) . . . . ?
Zn2 O3 C34 C33 111.1(7) . . . . ?
Zn2 N5 C15 C16 175.1(3) . . . . ?
Zn2 N5 C19 C18 -174.4(3) . . . . ?
Zn2 N8 C27 C28 -175.1(4) . . . . ?
Zn2 N8 C26 C25 174.9(4) . . . . ?
Zn2 O1 C29 O2 0.7(6) . . . . ?
Zn2 O1 C29 C30 -177.1(3) . . . . ?
S6 C39 C38 C37 -0.2(6) . . . . ?
S5 C30 C29 O1 -177.7(3) . . . . ?
S5 C30 C29 O2 4.5(7) . . . . ?
S5 C30 C31 C32 -1.4(6) . . . . ?
N5 C19 C18 C17 -1.1(7) . . . . ?
N4 C12 C11 C10 1.9(7) . . . . ?
N4 C13 C14 C10 0.0(8) . . . . ?
N8 C27 C28 C24 -0.6(8) . . . . ?
C16 C17 C18 C19 -1.7(7) . . . . ?
C16 C17 C20 S1 -2.2(6) . . . . ?
C16 C17 C20 N6 178.2(4) . . . . ?
C3 C2 C1 N1 -1.2(7) . . . . ?
C3 C4 C5 N1 1.8(8) . . . . ?
C15 N5 C19 C18 3.2(7) . . . . ?
C15 C16 C17 C18 2.3(6) . . . . ?
C15 C16 C17 C20 -177.6(4) . . . . ?
C17 C16 C15 N5 -0.2(7) . . . . ?
C19 N5 C15 C16 -2.5(7) . . . . ?
C12 N4 C13 C14 1.9(8) . . . . ?
C12 C11 C10 C8 179.4(5) . . . . ?
C12 C11 C10 C14 0.1(7) . . . . ?
C27 N8 C26 C25 -1.3(8) . . . . ?
C27 C28 C24 C22 177.4(5) . . . . ?
C27 C28 C24 C25 0.0(8) . . . . ?
C40 C39 C38 C37 176.3(5) 4_576 . . . ?
C2 C3 C4 C5 -1.3(7) . . . . ?
C2 C3 C6 S3 173.1(4) . . . . ?
C2 C3 C6 N2 -5.5(7) . . . . ?
C18 C17 C20 S1 177.8(4) . . . . ?
C18 C17 C20 N6 -1.8(7) . . . . ?
C29 C30 C31 C32 176.5(5) . . . . ?
C4 C3 C2 C1 1.0(7) . . . . ?
C4 C3 C6 S3 -5.4(7) . . . . ?
C4 C3 C6 N2 175.9(5) . . . . ?
C5 N1 C1 C2 1.6(7) . . . . ?
C20 S1 C21 N7 178.4(6) . . . 1_655 ?
C20 S1 C21 C23 -0.3(4) . . . 1_655 ?
C20 C17 C18 C19 178.3(4) . . . . ?
C39 S6 C36 C35 179.0(4) . . . . ?
C39 S6 C36 C37 0.6(4) . . . . ?
C1 N1 C5 C4 -1.9(7) . . . . ?
C23 N6 C20 S1 -0.3(5) 1_655 . . . ?
C23 N6 C20 C17 179.2(4) 1_655 . . . ?
C23 S2 C22 N7 1.4(4) . . . . ?
C23 S2 C22 C24 -179.3(4) . . . . ?
C31 C30 C29 O1 4.6(7) . . . . ?
C31 C30 C29 O2 -173.3(5) . . . . ?
C33 S5 C30 C29 -176.9(4) 4_566 . . . ?
C33 S5 C30 C31 1.2(4) 4_566 . . . ?
C33 C32 C31 C30 1.0(6) 4_566 . . . ?
C6 C3 C2 C1 -177.6(4) . . . . ?
C6 C3 C4 C5 177.3(5) . . . . ?
C13 N4 C12 C11 -2.8(7) . . . . ?
C13 C14 C10 C8 179.7(5) . . . . ?
C13 C14 C10 C11 -1.0(7) . . . . ?
C7 N2 C6 S3 0.1(5) 1_655 . . . ?
C7 N2 C6 C3 178.8(4) 1_655 . . . ?
C7 S4 C8 N3 1.1(5) . . . . ?
C7 S4 C8 C10 -179.8(5) . . . . ?
C9 S3 C6 N2 -0.3(4) 1_655 . . . ?
C9 S3 C6 C3 -179.0(4) 1_655 . . . ?
C9 N3 C8 S4 -1.3(6) . . . . ?
C9 N3 C8 C10 179.6(5) . . . . ?
C36 S6 C39 C40 -177.0(4) . . . 4_576 ?
C36 S6 C39 C38 -0.2(4) . . . . ?
C36 C37 C38 C39 0.7(6) . . . . ?
C26 N8 C27 C28 1.3(8) . . . . ?
C26 C25 C24 C22 -177.4(5) . . . . ?
C26 C25 C24 C28 0.0(8) . . . . ?
C38 C37 C36 C35 -179.1(5) . . . . ?
C38 C37 C36 S6 -0.9(5) . . . . ?
C24 C25 C26 N8 0.7(8) . . . . ?
C21 S1 C20 N6 0.4(4) . . . . ?
C21 S1 C20 C17 -179.2(4) . . . . ?
C21 N7 C22 S2 -1.6(6) 1_455 . . . ?
C21 N7 C22 C24 179.2(5) 1_455 . . . ?

_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_2-Zn
_database_code_depnum_ccdc_archive 'CCDC 2260281'
loop_
_audit_author_name
_audit_author_address
'Shyam C. Pal'
;Department of Chemistry, Indian Institute of Technology Kharagpur, Kharagpur
India
;
_audit_update_record             
;
2023-05-03 deposited with the CCDC.	2023-10-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H16 N4 O5 S2 Zn'
_chemical_formula_weight         617.96

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           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   32.53(2)
_cell_length_b                   8.664(3)
_cell_length_c                   22.10(2)
_cell_angle_alpha                90
_cell_angle_beta                 96.56(2)
_cell_angle_gamma                90
_cell_volume                     6188(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9934
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      26.03

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_F_000             2512
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    0.969
_shelx_estimated_absorpt_T_min   0.5484
_shelx_estimated_absorpt_T_max   0.7461
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34533
_diffrn_reflns_av_unetI/netI     0.0432
_diffrn_reflns_av_R_equivalents  0.0647
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.855
_diffrn_reflns_theta_max         24.802
_diffrn_reflns_theta_full        24.802
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5310
_reflns_number_gt                4599
_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_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0410P)²+2.0705P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5310
_refine_ls_number_parameters     361
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0316
_refine_ls_wR_factor_ref         0.0859
_refine_ls_wR_factor_gt          0.0838
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.003
_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 0.53330(2) 0.88867(2) 0.51108(2) 0.03195(9) Uani 1 1 d . . . . .
S1 S 0.65312(2) 0.18547(7) 0.52187(4) 0.05777(19) Uani 1 1 d . . . . .
S2 S 0.77293(2) 0.20354(7) 0.59699(3) 0.05546(18) Uani 1 1 d . . . . .
O2 O 0.49927(5) 0.8023(2) 0.57370(7) 0.0527(4) Uani 1 1 d . . . . .
O1 O 0.44895(5) 0.97110(18) 0.55346(7) 0.0532(4) Uani 1 1 d . . . . .
O3 O 0.49136(5) 0.21277(19) 0.94849(7) 0.0516(4) Uani 1 1 d . . . . .
N1 N 0.57881(5) 0.7292(2) 0.51353(8) 0.0375(4) Uani 1 1 d . . . . .
O4 O 0.44140(5) 0.04223(18) 0.92685(7) 0.0525(4) Uani 1 1 d . . . . .
O5 O 0.37683(5) 0.5932(2) 0.75723(9) 0.0742(6) Uani 1 1 d . . . . .
N2 N 0.70476(6) 0.3967(2) 0.56360(10) 0.0500(5) Uani 1 1 d . . . . .
N3 N 0.72076(6) -0.0069(2) 0.55583(10) 0.0556(5) Uani 1 1 d . . . . .
C6 C 0.66710(7) 0.3742(2) 0.53885(11) 0.0428(5) Uani 1 1 d . . . . .
C3 C 0.63704(7) 0.4979(2) 0.52802(10) 0.0405(5) Uani 1 1 d . . . . .
C15 C 0.46489(7) 0.8581(3) 0.58125(9) 0.0410(5) Uani 1 1 d . . . . .
C5 C 0.57176(8) 0.5926(3) 0.48793(11) 0.0500(6) Uani 1 1 d . . . . .
H5 H 0.5465 0.5758 0.4646 0.060 Uiso 1 1 calc R U . . .
C25 C 0.43517(7) 0.2838(3) 0.87947(9) 0.0419(5) Uani 1 1 d . . . . .
C26 C 0.44836(7) 0.4343(3) 0.87937(10) 0.0483(6) Uani 1 1 d . . . . .
H26 H 0.4708 0.4652 0.9065 0.058 Uiso 1 1 calc R U . . .
C16 C 0.44152(7) 0.7850(2) 0.62659(9) 0.0393(5) Uani 1 1 d . . . . .
C4 C 0.59963(7) 0.4757(3) 0.49401(11) 0.0525(6) Uani 1 1 d . . . . .
H4 H 0.5934 0.3812 0.4752 0.063 Uiso 1 1 calc R U . . .
C21 C 0.45620(7) 0.6536(3) 0.65721(10) 0.0438(5) Uani 1 1 d . . . . .
H21 H 0.4807 0.6092 0.6479 0.053 Uiso 1 1 calc R U . . .
C24 C 0.40192(8) 0.2403(3) 0.83995(11) 0.0569(7) Uani 1 1 d . . . . .
H24 H 0.3921 0.1395 0.8407 0.068 Uiso 1 1 calc R U . . .
C28 C 0.45758(7) 0.1712(3) 0.92181(9) 0.0405(5) Uani 1 1 d . . . . .
C22 C 0.39656(8) 0.4917(3) 0.79897(11) 0.0558(7) Uani 1 1 d . . . . .
C8 C 0.70203(7) 0.1316(2) 0.55007(12) 0.0471(6) Uani 1 1 d . . . . .
C23 C 0.38261(8) 0.3448(3) 0.79877(12) 0.0619(7) Uani 1 1 d . . . . .
H23 H 0.3603 0.3143 0.7713 0.074 Uiso 1 1 calc R U . . .
C27 C 0.42873(8) 0.5392(3) 0.83966(11) 0.0565(6) Uani 1 1 d . . . . .
H27 H 0.4373 0.6417 0.8404 0.068 Uiso 1 1 calc R U . . .
C18 C 0.38363(8) 0.7811(3) 0.68367(11) 0.0553(6) Uani 1 1 d . . . . .
H18 H 0.3587 0.8234 0.6924 0.066 Uiso 1 1 calc R U . . .
C9 C 0.75861(7) 0.0148(3) 0.58022(11) 0.0461(6) Uani 1 1 d . . . . .
C7 C 0.72412(7) 0.2580(3) 0.56916(11) 0.0465(6) Uani 1 1 d . . . . .
C17 C 0.40470(8) 0.8461(3) 0.64003(10) 0.0491(6) Uani 1 1 d . . . . .
H17 H 0.3939 0.9329 0.6191 0.059 Uiso 1 1 calc R U . . .
C19 C 0.39950(7) 0.6534(3) 0.71441(11) 0.0503(6) Uani 1 1 d . . . . .
C1 C 0.61535(7) 0.7514(3) 0.54510(12) 0.0500(6) Uani 1 1 d . . . . .
H1 H 0.6211 0.8476 0.5627 0.060 Uiso 1 1 calc R U . . .
C20 C 0.43551(8) 0.5878(3) 0.70067(11) 0.0502(6) Uani 1 1 d . . . . .
H20 H 0.4457 0.4992 0.7208 0.060 Uiso 1 1 calc R U . . .
C2 C 0.64492(7) 0.6404(3) 0.55299(12) 0.0515(6) Uani 1 1 d . . . . .
H2 H 0.6703 0.6613 0.5752 0.062 Uiso 1 1 calc R U . . .
C10 C 0.78798(8) -0.1102(3) 0.59320(12) 0.0508(6) Uani 1 1 d . . . . .
C13 C 0.82847(9) -0.0850(3) 0.61627(13) 0.0646(7) Uani 1 1 d . . . . .
H13 H 0.8382 0.0146 0.6244 0.078 Uiso 1 1 calc R U . . .
N4 N 0.84325(10) -0.3514(3) 0.61601(15) 0.0953(10) Uani 1 1 d . . . . .
C11 C 0.77619(10) -0.2592(3) 0.58061(17) 0.0824(10) Uani 1 1 d . . . . .
H11 H 0.7493 -0.2824 0.5641 0.099 Uiso 1 1 calc R U . . .
C14 C 0.85406(10) -0.2088(4) 0.62699(15) 0.0797(9) Uani 1 1 d . . . . .
H14 H 0.8812 -0.1900 0.6433 0.096 Uiso 1 1 calc R U . . .
C12 C 0.80490(13) -0.3730(4) 0.5929(2) 0.1058(14) Uani 1 1 d . . . . .
H12 H 0.7965 -0.4740 0.5841 0.127 Uiso 1 1 calc R U . . .


_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 2.008(3) 5_676 ?
Zn1 O2 2.013(3) . ?
Zn1 O4 2.018(3) 2_666 ?
Zn1 N1 2.021(3) . ?
Zn1 O3 2.029(3) 6_565 ?
Zn1 Zn1 2.900(3) 5_676 ?
S1 C8 1.707(3) . ?
S1 C6 1.727(3) . ?
S2 C7 1.703(3) . ?
S2 C9 1.729(3) . ?
O2 C15 1.247(3) . ?
O1 C15 1.238(3) . ?
O1 Zn1 2.008(3) 5_676 ?
O3 C28 1.240(3) . ?
O3 Zn1 2.029(3) 6_566 ?
N1 C5 1.320(3) . ?
N1 C1 1.322(3) . ?
O4 C28 1.246(3) . ?
O4 Zn1 2.018(3) 2_646 ?
O5 C19 1.368(3) . ?
O5 C22 1.379(3) . ?
N2 C6 1.298(3) . ?
N2 C7 1.355(3) . ?
N3 C9 1.300(4) . ?
N3 C8 1.345(3) . ?
C6 C3 1.452(3) . ?
C3 C2 1.365(4) . ?
C3 C4 1.369(4) . ?
C15 C16 1.469(4) . ?
C5 C4 1.356(3) . ?
C5 H5 0.9300 . ?
C25 C24 1.364(4) . ?
C25 C26 1.373(4) . ?
C25 C28 1.484(3) . ?
C26 C27 1.370(4) . ?
C26 H26 0.9300 . ?
C16 C17 1.373(4) . ?
C16 C21 1.382(3) . ?
C4 H4 0.9300 . ?
C21 C20 1.359(4) . ?
C21 H21 0.9300 . ?
C24 C23 1.383(4) . ?
C24 H24 0.9300 . ?
C22 C23 1.351(4) . ?
C22 C27 1.363(4) . ?
C8 C7 1.351(4) . ?
C23 H23 0.9300 . ?
C27 H27 0.9300 . ?
C18 C17 1.367(4) . ?
C18 C19 1.368(4) . ?
C18 H18 0.9300 . ?
C9 C10 1.450(3) . ?
C17 H17 0.9300 . ?
C19 C20 1.367(4) . ?
C1 C2 1.357(3) . ?
C1 H1 0.9300 . ?
C20 H20 0.9300 . ?
C2 H2 0.9300 . ?
C10 C11 1.367(4) . ?
C10 C13 1.375(4) . ?
C13 C14 1.362(4) . ?
C13 H13 0.9300 . ?
N4 C14 1.300(4) . ?
N4 C12 1.306(5) . ?
C11 C12 1.364(4) . ?
C11 H11 0.9300 . ?
C14 H14 0.9300 . ?
C12 H12 0.9300 . ?

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 O2 159.85(7) 5_676 . ?
O1 Zn1 O4 87.48(16) 5_676 2_666 ?
O2 Zn1 O4 89.49(15) . 2_666 ?
O1 Zn1 N1 99.41(12) 5_676 . ?
O2 Zn1 N1 100.72(12) . . ?
O4 Zn1 N1 101.07(12) 2_666 . ?
O1 Zn1 O3 90.19(15) 5_676 6_565 ?
O2 Zn1 O3 85.88(16) . 6_565 ?
O4 Zn1 O3 159.97(7) 2_666 6_565 ?
N1 Zn1 O3 98.94(12) . 6_565 ?
O1 Zn1 Zn1 75.38(10) 5_676 5_676 ?
O2 Zn1 Zn1 84.52(11) . 5_676 ?
O4 Zn1 Zn1 85.12(11) 2_666 5_676 ?
N1 Zn1 Zn1 171.84(5) . 5_676 ?
O3 Zn1 Zn1 75.04(11) 6_565 5_676 ?
C8 S1 C6 88.17(13) . . ?
C7 S2 C9 88.13(13) . . ?
C15 O2 Zn1 121.33(16) . . ?
C15 O1 Zn1 133.85(17) . 5_676 ?
C28 O3 Zn1 133.55(17) . 6_566 ?
C5 N1 C1 117.29(18) . . ?
C5 N1 Zn1 120.70(17) . . ?
C1 N1 Zn1 121.74(17) . . ?
C28 O4 Zn1 120.57(16) . 2_646 ?
C19 O5 C22 117.4(2) . . ?
C6 N2 C7 108.2(2) . . ?
C9 N3 C8 107.9(2) . . ?
N2 C6 C3 123.0(2) . . ?
N2 C6 S1 116.50(16) . . ?
C3 C6 S1 120.5(2) . . ?
C2 C3 C4 117.6(2) . . ?
C2 C3 C6 120.6(2) . . ?
C4 C3 C6 121.8(2) . . ?
O1 C15 O2 124.9(2) . . ?
O1 C15 C16 117.3(2) . . ?
O2 C15 C16 117.8(2) . . ?
N1 C5 C4 123.1(2) . . ?
N1 C5 H5 118.5 . . ?
C4 C5 H5 118.5 . . ?
C24 C25 C26 119.2(2) . . ?
C24 C25 C28 121.2(2) . . ?
C26 C25 C28 119.6(2) . . ?
C27 C26 C25 120.6(2) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C17 C16 C21 118.2(2) . . ?
C17 C16 C15 120.9(2) . . ?
C21 C16 C15 120.8(2) . . ?
C5 C4 C3 119.5(2) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C20 C21 C16 121.3(2) . . ?
C20 C21 H21 119.3 . . ?
C16 C21 H21 119.3 . . ?
C25 C24 C23 120.5(3) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
O3 C28 O4 125.4(2) . . ?
O3 C28 C25 117.0(2) . . ?
O4 C28 C25 117.6(2) . . ?
C23 C22 C27 121.3(2) . . ?
C23 C22 O5 117.9(3) . . ?
C27 C22 O5 120.8(3) . . ?
N3 C8 C7 118.3(2) . . ?
N3 C8 S1 132.22(19) . . ?
C7 C8 S1 109.43(19) . . ?
C22 C23 C24 119.2(3) . . ?
C22 C23 H23 120.4 . . ?
C24 C23 H23 120.4 . . ?
C22 C27 C26 119.2(3) . . ?
C22 C27 H27 120.4 . . ?
C26 C27 H27 120.4 . . ?
C17 C18 C19 119.5(2) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
N3 C9 C10 123.1(2) . . ?
N3 C9 S2 116.40(17) . . ?
C10 C9 S2 120.5(2) . . ?
C8 C7 N2 117.7(2) . . ?
C8 C7 S2 109.20(19) . . ?
N2 C7 S2 133.06(19) . . ?
C18 C17 C16 120.9(2) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C20 C19 O5 122.6(2) . . ?
C20 C19 C18 120.7(2) . . ?
O5 C19 C18 116.7(2) . . ?
N1 C1 C2 123.1(2) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C21 C20 C19 119.3(2) . . ?
C21 C20 H20 120.4 . . ?
C19 C20 H20 120.4 . . ?
C1 C2 C3 119.5(2) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 H2 120.3 . . ?
C11 C10 C13 117.4(2) . . ?
C11 C10 C9 120.1(3) . . ?
C13 C10 C9 122.5(2) . . ?
C14 C13 C10 118.7(3) . . ?
C14 C13 H13 120.6 . . ?
C10 C13 H13 120.6 . . ?
C14 N4 C12 115.8(3) . . ?
C12 C11 C10 118.2(3) . . ?
C12 C11 H11 120.9 . . ?
C10 C11 H11 120.9 . . ?
N4 C14 C13 124.7(3) . . ?
N4 C14 H14 117.6 . . ?
C13 C14 H14 117.6 . . ?
N4 C12 C11 125.2(3) . . ?
N4 C12 H12 117.4 . . ?
C11 C12 H12 117.4 . . ?

_refine_diff_density_max         0.291
_refine_diff_density_min         -0.198
_refine_diff_density_rms         0.049

