# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2020

####################################################################### 
# 
# 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_BUT-25
_database_code_depnum_ccdc_archive 'CCDC 1982536'
loop_
_audit_author_name
_audit_author_address
'khalid talha'
;Beijing University of Technology Beijing
China
;
_audit_update_record             
;
2020-04-14 deposited with the CCDC.	2020-06-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C4 H7 N15 O2 Zn2'
_chemical_formula_weight         427.99

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'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 2/m'
_space_group_name_Hall           '-C 2y'

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

_cell_length_a                   10.3743(5)
_cell_length_b                   17.9247(7)
_cell_length_c                   11.0539(6)
_cell_angle_alpha                90
_cell_angle_beta                 114.482(6)
_cell_angle_gamma                90
_cell_volume                     1870.73(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8482
_cell_measurement_theta_min      4.9030
_cell_measurement_theta_max      71.9750

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_F_000             848
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    3.453
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17157
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_av_R_equivalents  0.1272
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         4.395
_diffrn_reflns_theta_max         72.411
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             1919
_reflns_number_gt                1814
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_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)+(0.2000P)²+200.0000P] 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         1919
_refine_ls_number_parameters     112
_refine_ls_number_restraints     103
_refine_ls_R_factor_all          0.1474
_refine_ls_R_factor_gt           0.1444
_refine_ls_wR_factor_ref         0.3770
_refine_ls_wR_factor_gt          0.3750
_refine_ls_goodness_of_fit_ref   0.947
_refine_ls_restrained_S_all      0.924
_refine_ls_shift/su_max          0.005
_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
Zn01 Zn 0.37417(16) 0.66570(8) 0.69258(17) 0.0245(6) Uani 1 1 d . U . . .
N6 N 0.3263(10) 0.5605(6) 0.6329(11) 0.027(2) Uani 1 1 d . U . . .
N4 N 0.0308(10) 0.7923(6) 0.6569(11) 0.028(2) Uani 1 1 d . U . . .
N1 N 0.2054(11) 0.7313(6) 0.6491(13) 0.036(2) Uani 1 1 d . U . . .
N3 N 0.1276(12) 0.8420(6) 0.6474(13) 0.032(2) Uani 1 1 d . U . . .
N5 N 0.0231(13) 0.6599(6) 0.6659(13) 0.037(3) Uani 1 1 d . U . . .
H5A H 0.066297 0.618422 0.669547 0.045 Uiso 1 1 calc R U . . .
H5B H -0.058243 0.659917 0.669231 0.045 Uiso 1 1 calc R U . . .
N2 N 0.2307(11) 0.8065(6) 0.6414(12) 0.033(2) Uani 1 1 d . U . . .
N8 N 0.5417(18) 0.500000 0.672(2) 0.044(4) Uani 1 2 d S TU P . .
H8A H 0.586338 0.458455 0.681451 0.053 Uiso 0.5 1 calc R U P . .
H8B H 0.585732 0.541545 0.679002 0.053 Uiso 0.5 1 calc R U P . .
C2 C 0.4050(19) 0.500000 0.6460(18) 0.026(3) Uani 1 2 d S TU P . .
N7 N 0.1961(12) 0.5358(7) 0.6127(15) 0.042(3) Uani 1 1 d . U . . .
C1 C 0.0817(13) 0.7234(7) 0.6552(13) 0.028(2) Uani 1 1 d . U . . .
O1 O 0.4591(17) 0.6631(9) 0.8926(13) 0.073(4) Uani 1 1 d D U . . .
C3 C 0.550(4) 0.662(3) 1.0025(13) 0.075(11) Uani 0.5 1 d D U P . .
H3 H 0.641994 0.660853 1.008026 0.091 Uiso 0.5 1 calc R U P . .


_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
Zn01 N4 1.974(10) 8_565 ?
Zn01 N6 1.991(11) . ?
Zn01 N1 1.995(11) . ?
Zn01 O1 2.013(13) . ?
N6 C2 1.329(14) . ?
N6 N7 1.350(14) . ?
N4 C1 1.346(16) . ?
N4 N3 1.378(14) . ?
N1 C1 1.321(16) . ?
N1 N2 1.382(16) . ?
N3 N2 1.270(15) . ?
N5 C1 1.319(17) . ?
N5 H5A 0.8600 . ?
N5 H5B 0.8600 . ?
N8 C2 1.33(2) . ?
N8 H8A 0.8600 . ?
N8 H8B 0.8600 . ?
N7 N7 1.28(2) 6_565 ?
O1 C3 1.19(2) . ?
O1 C3 1.20(2) 2_657 ?
C3 H3 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
N4 Zn01 N6 114.1(4) 8_565 . ?
N4 Zn01 N1 116.1(5) 8_565 . ?
N6 Zn01 N1 113.9(4) . . ?
N4 Zn01 O1 101.9(6) 8_565 . ?
N6 Zn01 O1 106.1(6) . . ?
N1 Zn01 O1 102.7(6) . . ?
C2 N6 N7 106.2(11) . . ?
C2 N6 Zn01 132.8(9) . . ?
N7 N6 Zn01 117.4(8) . . ?
C1 N4 N3 106.8(9) . . ?
C1 N4 Zn01 135.5(8) . 8_465 ?
N3 N4 Zn01 117.0(8) . 8_465 ?
C1 N1 N2 108.7(10) . . ?
C1 N1 Zn01 134.3(10) . . ?
N2 N1 Zn01 114.8(8) . . ?
N2 N3 N4 109.7(10) . . ?
C1 N5 H5A 120.0 . . ?
C1 N5 H5B 120.0 . . ?
H5A N5 H5B 120.0 . . ?
N3 N2 N1 107.5(10) . . ?
C2 N8 H8A 120.0 . . ?
C2 N8 H8B 120.0 . . ?
H8A N8 H8B 120.0 . . ?
N6 C2 N6 109.4(15) 6_565 . ?
N6 C2 N8 125.3(7) 6_565 . ?
N6 C2 N8 125.3(7) . . ?
N7 N7 N6 109.1(7) 6_565 . ?
N5 C1 N1 126.2(12) . . ?
N5 C1 N4 126.3(11) . . ?
N1 C1 N4 107.3(11) . . ?
C3 O1 C3 50(4) . 2_657 ?
C3 O1 Zn01 157(2) . . ?
C3 O1 Zn01 152(2) 2_657 . ?
O1 C3 O1 130(4) . 2_657 ?
O1 C3 H3 115.2 . . ?
O1 C3 H3 115.2 2_657 . ?

_refine_diff_density_max         4.144
_refine_diff_density_min         -1.962
_refine_diff_density_rms         0.405



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1982537'
loop_
_audit_author_name
_audit_author_address
'khalid talha'
;Beijing University of Technology Beijing
China
;
_audit_update_record             
;
2020-02-07 deposited with the CCDC.	2020-06-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C9 H2 N15 O4 S Zn2'
_chemical_formula_weight         547.06

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      orthorhombic
_space_group_IT_number           40
_space_group_name_H-M_alt        'A m a 2'
_space_group_name_Hall           'A 2 -2a'

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

_cell_length_a                   17.2632(7)
_cell_length_b                   25.2792(15)
_cell_length_c                   10.2353(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4466.7(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4972
_cell_measurement_theta_min      3.9110
_cell_measurement_theta_max      25.8010

_exptl_crystal_description       'block shaped colorless crystal'
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.813
_exptl_crystal_F_000             1076
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    1.145
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.84106
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.1688
_diffrn_reflns_number            17473
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         3.347
_diffrn_reflns_theta_max         29.472
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.919
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.920
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4755
_reflns_number_gt                3505
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.902
_reflns_Friedel_fraction_max     0.921
_reflns_Friedel_fraction_full    0.998

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 Structure factors included contributions from the .fab file. 
  
 _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       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
; 
 Refined as a 2-component inversion twin. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0643P)²] 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_abs_structure_details 
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.08(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4755
_refine_ls_number_parameters     158
_refine_ls_number_restraints     166
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0394
_refine_ls_wR_factor_ref         0.1102
_refine_ls_wR_factor_gt          0.1021
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_restrained_S_all      1.012
_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
C1 C 0.4758(2) 0.2533(2) 0.3106(4) 0.0555(11) Uani 1 1 d . U . . .
C4 C 0.250000 0.2912(3) 0.6333(6) 0.0577(17) Uani 1 2 d S TU P . .
C6 C 0.4581(7) 0.3995(4) 0.6121(14) 0.167(4) Uani 1 1 d D U . . .
C7 C 0.4814(6) 0.4523(3) 0.5766(15) 0.165(3) Uani 1 1 d D U . . .
C8 C 0.4587(12) 0.4816(6) 0.484(2) 0.230(10) Uani 0.5 1 d D U P . .
H8 H 0.425252 0.468731 0.420558 0.276 Uiso 0.5 1 calc R U P . .
C9 C 0.4829(14) 0.5295(6) 0.481(3) 0.259(13) Uani 0.5 1 d D U P . .
H9 H 0.473933 0.550371 0.407417 0.311 Uiso 0.5 1 calc R U P . .
N1 N 0.48465(19) 0.25959(16) 0.4382(3) 0.0541(9) Uani 1 1 d . U . . .
N2 N 0.5590(2) 0.2441(3) 0.4628(4) 0.0851(16) Uani 1 1 d . U . . .
N3 N 0.5912(2) 0.2288(3) 0.3577(4) 0.0901(15) Uani 1 1 d . U . . .
N4 N 0.53948(19) 0.23359(16) 0.2562(3) 0.0544(10) Uani 1 1 d . U . . .
N5 N 0.4108(3) 0.2638(4) 0.2455(4) 0.117(3) Uani 1 1 d . U . . .
N6 N 0.31343(18) 0.28577(13) 0.5612(4) 0.0501(9) Uani 1 1 d . U . . .
N7 N 0.2870(2) 0.2798(3) 0.4393(5) 0.1049(19) Uani 1 1 d . U . . .
N8 N 0.250000 0.2973(4) 0.7636(7) 0.116(4) Uani 1 2 d S TU P . .
O1 O 0.4561(4) 0.3690(2) 0.5736(11) 0.169(3) Uani 1 1 d D U . . .
O2 O 0.4159(9) 0.3991(5) 0.7243(15) 0.307(8) Uani 1 1 d D U . . .
S1 S 0.5444(5) 0.4922(3) 0.6419(11) 0.245(5) Uani 0.5 1 d D U P . .
Zn01 Zn 0.42761(2) 0.29542(2) 0.58360(8) 0.04438(15) Uani 1 1 d . 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
C1 N1 1.324(5) . ?
C1 N4 1.329(5) . ?
C1 N5 1.332(6) . ?
C4 N6 1.327(5) 4 ?
C4 N6 1.327(5) . ?
C4 N8 1.342(9) . ?
C6 O1 0.867(10) . ?
C6 O2 1.361(14) . ?
C6 C7 1.441(12) . ?
C7 C9 1.25(2) 2_665 ?
C7 C8 1.262(16) . ?
C7 S1 1.616(11) 2_665 ?
C7 S1 1.626(11) . ?
C8 C9 1.28(2) . ?
C8 S1 2.20(2) . ?
C8 H8 0.9300 . ?
C9 S1 2.18(2) . ?
C9 H9 0.9300 . ?
N1 N2 1.365(5) . ?
N1 Zn01 2.001(3) . ?
N2 N3 1.272(6) . ?
N3 N4 1.375(5) . ?
N4 Zn01 1.995(4) 6_654 ?
N6 N7 1.337(6) . ?
N6 Zn01 1.999(3) . ?
N7 N7 1.278(9) 4 ?
O1 Zn01 1.927(5) . ?
S1 S1 1.58(2) 2_665 ?

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
N1 C1 N4 111.3(3) . . ?
N1 C1 N5 124.5(4) . . ?
N4 C1 N5 124.2(4) . . ?
N6 C4 N6 111.1(6) 4 . ?
N6 C4 N8 124.3(3) 4 . ?
N6 C4 N8 124.3(3) . . ?
O1 C6 O2 110.9(13) . . ?
O1 C6 C7 136.1(16) . . ?
O2 C6 C7 111.7(12) . . ?
C9 C7 C8 49.3(18) 2_665 . ?
C9 C7 C6 132.7(13) 2_665 . ?
C8 C7 C6 130.2(14) . . ?
C9 C7 S1 98.1(11) 2_665 2_665 ?
C8 C7 S1 73.5(11) . 2_665 ?
C6 C7 S1 128.5(11) . 2_665 ?
C9 C7 S1 76.4(12) 2_665 . ?
C8 C7 S1 98.7(11) . . ?
C6 C7 S1 131.1(12) . . ?
S1 C7 S1 58.5(7) 2_665 . ?
C7 C8 C9 118.3(13) . . ?
C7 C8 S1 46.8(8) . . ?
C9 C8 S1 71.8(8) . . ?
C7 C8 H8 120.8 . . ?
C9 C8 H8 120.8 . . ?
S1 C8 H8 166.5 . . ?
C7 C9 C8 119.1(14) 2_665 . ?
C7 C9 S1 47.3(9) 2_665 . ?
C8 C9 S1 74.2(8) . . ?
C7 C9 H9 120.4 2_665 . ?
C8 C9 H9 120.4 . . ?
S1 C9 H9 159.7 . . ?
C1 N1 N2 104.9(3) . . ?
C1 N1 Zn01 137.0(3) . . ?
N2 N1 Zn01 117.0(3) . . ?
N3 N2 N1 110.0(4) . . ?
N2 N3 N4 109.2(3) . . ?
C1 N4 N3 104.7(3) . . ?
C1 N4 Zn01 138.1(3) . 6_654 ?
N3 N4 Zn01 116.8(3) . 6_654 ?
C4 N6 N7 104.4(4) . . ?
C4 N6 Zn01 137.5(3) . . ?
N7 N6 Zn01 117.2(3) . . ?
N7 N7 N6 109.9(2) 4 . ?
C6 O1 Zn01 147.7(12) . . ?
S1 S1 C7 61.1(6) 2_665 2_665 ?
S1 S1 C7 60.4(5) 2_665 . ?
C7 S1 C7 100.6(9) 2_665 . ?
S1 S1 C8 82.8(8) 2_665 2_665 ?
C7 S1 C8 43.9(6) 2_665 2_665 ?
C7 S1 C8 80.5(9) . 2_665 ?
S1 S1 C9 79.8(8) 2_665 2_665 ?
C7 S1 C9 79.2(9) 2_665 2_665 ?
C7 S1 C9 42.3(6) . 2_665 ?
C8 S1 C9 42.3(6) 2_665 2_665 ?
S1 S1 C9 54.5(7) 2_665 . ?
C7 S1 C9 34.6(6) 2_665 . ?
C7 S1 C9 68.3(7) . . ?
C8 S1 C9 28.3(10) 2_665 . ?
C9 S1 C9 46.3(11) 2_665 . ?
S1 S1 C8 51.7(6) 2_665 . ?
C7 S1 C8 67.5(7) 2_665 . ?
C7 S1 C8 34.4(5) . . ?
C8 S1 C8 49.4(11) 2_665 . ?
C9 S1 C8 28.1(10) 2_665 . ?
C9 S1 C8 34.0(5) . . ?
O1 Zn01 N4 109.2(3) . 6_655 ?
O1 Zn01 N6 111.3(2) . . ?
N4 Zn01 N6 109.72(15) 6_655 . ?
O1 Zn01 N1 105.7(3) . . ?
N4 Zn01 N1 110.62(15) 6_655 . ?
N6 Zn01 N1 110.15(14) . . ?

_refine_diff_density_max         0.371
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.051



