# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2018

####################################################################### 
# 
# 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_ZTIF-11
_database_code_depnum_ccdc_archive 'CCDC 1586858'
_audit_update_record             
;
2017-11-28 deposited with the CCDC.
2018-01-08 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         'C26 H18 N32 O16 Zn5'
_chemical_formula_sum            'C26 H18 N32 O16 Zn5'
_chemical_formula_weight         1361.67

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'
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           72
_space_group_name_H-M_alt        'I b a m'
_space_group_name_Hall           '-I 2 2c'

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

_cell_length_a                   11.0060(19)
_cell_length_b                   22.801(4)
_cell_length_c                   24.571(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6166.0(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8989
_cell_measurement_theta_min      2.6395
_cell_measurement_theta_max      27.4855

_exptl_crystal_description       Prism
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_F_000             2704
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.2000
_exptl_absorpt_coefficient_mu    1.995
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9142
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Sealed Tube'
_diffrn_measurement_device_type  
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23634
_diffrn_reflns_av_unetI/netI     0.0130
_diffrn_reflns_av_R_equivalents  0.0210
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.640
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             3551
_reflns_number_gt                3355
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.1095P)²+15.2663P] 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         3551
_refine_ls_number_parameters     181
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0513
_refine_ls_wR_factor_ref         0.1893
_refine_ls_wR_factor_gt          0.1871
_refine_ls_goodness_of_fit_ref   1.212
_refine_ls_restrained_S_all      1.212
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001

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 0.22308(4) 0.19602(2) 0.37430(2) 0.0341(2) Uani 1 1 d . . . . .
Zn2 Zn 0.0000 0.0000 0.2500 0.0385(3) Uani 1 4 d S T P . .
N1 N 0.2527(4) 0.19162(19) 0.45576(15) 0.0478(9) Uani 1 1 d . . . . .
N3 N 0.3900(3) 0.21909(16) 0.34845(13) 0.0377(7) Uani 1 1 d . . . . .
N4 N 0.2045(3) 0.11150(17) 0.35080(15) 0.0422(8) Uani 1 1 d . . . . .
N5 N 0.1517(3) 0.12946(16) 0.25701(13) 0.0419(8) Uani 1 1 d . . . . .
N6 N 0.4160(3) 0.30993(17) 0.39698(18) 0.0462(9) Uani 1 1 d . . . . .
O7 O 0.1892(4) 0.17993(16) 0.26089(14) 0.0545(8) Uani 1 1 d . . . . .
N8 N 0.5793(3) 0.25536(17) 0.35462(13) 0.0409(8) Uani 1 1 d . . . . .
C10 C 0.4614(3) 0.26129(19) 0.36647(15) 0.0355(8) Uani 1 1 d . . . . .
N11 N 0.1156(4) 0.03797(16) 0.30395(15) 0.0452(8) Uani 1 1 d . . . . .
O12 O 0.1109(4) 0.10805(15) 0.21455(13) 0.0570(8) Uani 1 1 d . . . . .
O13 O 0.4892(3) 0.34564(17) 0.41484(18) 0.0654(10) Uani 1 1 d . . . . .
O14 O 0.3056(3) 0.31315(18) 0.4032(2) 0.0688(12) Uani 1 1 d . . . . .
C15 C 0.1898(8) 0.1929(4) 0.5000 0.065(2) Uani 1 2 d S T P . .
H15A H 0.1035 0.1947 0.5000 0.078 Uiso 1 2 calc R U P . .
C16 C 0.4668(4) 0.1831(2) 0.3216(2) 0.0522(11) Uani 1 1 d . . . . .
H16A H 0.4444 0.1481 0.3031 0.063 Uiso 1 1 calc R U . . .
C18 C 0.1964(5) 0.0631(2) 0.3834(2) 0.0537(11) Uani 1 1 d . . . . .
H18A H 0.2238 0.0608 0.4200 0.064 Uiso 1 1 calc R U . . .
C19 C 0.5821(4) 0.2052(2) 0.3255(2) 0.0549(12) Uani 1 1 d . . . . .
H19A H 0.6528 0.1879 0.3101 0.066 Uiso 1 1 calc R U . . .
C20 C 0.1561(4) 0.09295(18) 0.30422(16) 0.0392(8) Uani 1 1 d . . . . .
C22 C 0.1426(5) 0.0186(2) 0.3551(2) 0.0553(12) Uani 1 1 d . . . . .
H22A H 0.1266 -0.0196 0.3687 0.066 Uiso 1 1 calc R U . . .
N27 N 0.3642(6) 0.1901(7) 0.4738(2) 0.226(8) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N8 1.992(3) 16_455 ?
Zn1 N3 2.014(3) . ?
Zn1 N4 2.022(4) . ?
Zn1 N1 2.030(4) . ?
Zn2 N11 2.031(4) . ?
Zn2 N11 2.031(4) 4 ?
Zn2 N11 2.031(4) 2 ?
Zn2 N11 2.031(4) 3 ?
N1 C15 1.289(6) . ?
N1 N27 1.306(8) . ?
N3 C10 1.319(5) . ?
N3 C16 1.350(5) . ?
N4 C20 1.331(5) . ?
N4 C18 1.367(6) . ?
N5 O7 1.226(5) . ?
N5 O12 1.236(5) . ?
N5 C20 1.429(5) . ?
N6 O13 1.226(5) . ?
N6 O14 1.227(5) . ?
N6 C10 1.429(6) . ?
N8 C10 1.336(5) . ?
N8 C19 1.350(6) . ?
N8 Zn1 1.992(3) 16 ?
N11 C20 1.331(5) . ?
N11 C22 1.364(6) . ?
C15 N1 1.289(6) 10_556 ?
C16 C19 1.369(6) . ?
C18 C22 1.367(7) . ?
N27 N27 1.286(12) 10_556 ?

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
N8 Zn1 N3 120.20(14) 16_455 . ?
N8 Zn1 N4 112.35(15) 16_455 . ?
N3 Zn1 N4 104.55(15) . . ?
N8 Zn1 N1 113.23(16) 16_455 . ?
N3 Zn1 N1 100.22(15) . . ?
N4 Zn1 N1 104.52(16) . . ?
N11 Zn2 N11 129.5(2) . 4 ?
N11 Zn2 N11 98.5(2) . 2 ?
N11 Zn2 N11 102.5(2) 4 2 ?
N11 Zn2 N11 102.5(2) . 3 ?
N11 Zn2 N11 98.5(2) 4 3 ?
N11 Zn2 N11 129.5(2) 2 3 ?
C15 N1 N27 102.6(5) . . ?
C15 N1 Zn1 138.1(4) . . ?
N27 N1 Zn1 119.2(4) . . ?
C10 N3 C16 103.6(3) . . ?
C10 N3 Zn1 128.9(3) . . ?
C16 N3 Zn1 124.5(3) . . ?
C20 N4 C18 102.8(4) . . ?
C20 N4 Zn1 126.1(3) . . ?
C18 N4 Zn1 127.5(3) . . ?
O7 N5 O12 124.0(4) . . ?
O7 N5 C20 118.2(3) . . ?
O12 N5 C20 117.9(4) . . ?
O13 N6 O14 124.5(4) . . ?
O13 N6 C10 118.3(4) . . ?
O14 N6 C10 117.2(4) . . ?
C10 N8 C19 102.9(4) . . ?
C10 N8 Zn1 131.5(3) . 16 ?
C19 N8 Zn1 125.6(3) . 16 ?
N3 C10 N8 115.6(4) . . ?
N3 C10 N6 122.3(3) . . ?
N8 C10 N6 122.1(4) . . ?
C20 N11 C22 103.2(4) . . ?
C20 N11 Zn2 127.9(3) . . ?
C22 N11 Zn2 126.8(3) . . ?
N1 C15 N1 114.9(7) 10_556 . ?
N3 C16 C19 108.8(4) . . ?
C22 C18 N4 109.2(4) . . ?
N8 C19 C16 109.1(4) . . ?
N11 C20 N4 116.0(4) . . ?
N11 C20 N5 122.2(4) . . ?
N4 C20 N5 121.8(4) . . ?
N11 C22 C18 108.9(4) . . ?
N27 N27 N1 109.9(3) 10_556 . ?

_refine_diff_density_max         1.427
_refine_diff_density_min         -0.649
_refine_diff_density_rms         0.166


# SQUEEZE RESULTS (APPEND TO CIF)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.210 0.000 -0.028 1021.3 36.4
2 -0.018 0.500 0.135 1021.3 36.4
_platon_squeeze_details          
;
;
####################################################################### 
# 
# 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_ZTIF-12
_database_code_depnum_ccdc_archive 'CCDC 1586859'
_audit_update_record             
;
2017-12-29 deposited with the CCDC.
2018-01-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H11 N13 O6 Zn2'
_chemical_formula_sum            'C16 H11 N13 O6 Zn2'
_chemical_formula_weight         612.16

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'
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           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

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

_cell_length_a                   18.363(3)
_cell_length_b                   15.899(2)
_cell_length_c                   7.6788(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2241.9(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6914
_cell_measurement_theta_min      2.5615
_cell_measurement_theta_max      27.4971

_exptl_crystal_description       Prism
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.814
_exptl_crystal_F_000             1224
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    2.205
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9038
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Sealed Tube'
_diffrn_measurement_device_type  
;  
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17820
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.218
_diffrn_reflns_theta_max         27.480
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             5068
_reflns_number_gt                4489
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.861
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_fraction_full    0.997

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component 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)+(0.0403P)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 
;
 Flack x determined using 1718 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.014(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5068
_refine_ls_number_parameters     335
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0256
_refine_ls_R_factor_gt           0.0217
_refine_ls_wR_factor_ref         0.0747
_refine_ls_wR_factor_gt          0.0645
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_restrained_S_all      1.127
_refine_ls_shift/su_max          0.001
_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 0.60263(2) 0.56211(3) 0.86048(6) 0.02606(12) Uani 1 1 d . . . . .
Zn2 Zn 0.60705(2) 0.91506(3) 0.58230(6) 0.02753(13) Uani 1 1 d . . . . .
N3 N 0.60428(18) 0.6554(2) 0.6852(5) 0.0265(8) Uani 1 1 d . . . . .
N5 N 0.61017(17) 0.78785(19) 0.5831(5) 0.0270(7) Uani 1 1 d . . . . .
N6 N 0.48236(19) 0.6472(2) 1.0875(6) 0.0370(8) Uani 1 1 d . . . . .
N9 N 0.5206(2) 0.5789(2) 1.0384(5) 0.0322(9) Uani 1 1 d . . . . .
O10 O 0.60911(17) 1.0795(2) 0.4015(6) 0.0516(11) Uani 1 1 d . . . . .
C11 C 0.6159(2) 0.7360(3) 0.7189(6) 0.0248(8) Uani 1 1 d . . . . .
N12 N 0.68450(19) 0.5192(2) 1.0063(5) 0.0283(8) Uani 1 1 d . . . . .
N13 N 0.5256(2) 0.9375(2) 0.4093(6) 0.0370(10) Uani 1 1 d . . . . .
N15 N 0.71073(17) 0.9567(2) 0.5860(5) 0.0272(7) Uani 1 1 d . . . . .
N16 N 0.5478(2) 1.0841(2) 0.3389(6) 0.0370(9) Uani 1 1 d . . . . .
C17 C 0.5940(2) 0.7351(3) 0.4481(6) 0.0317(10) Uani 1 1 d . . . . .
H17A H 0.586838 0.751379 0.330354 0.038 Uiso 1 1 calc R U . . .
N18 N 0.4987(2) 0.5113(2) 1.1208(6) 0.0329(9) Uani 1 1 d . . . . .
N19 N 0.55539(18) 0.4652(2) 0.7267(5) 0.0298(8) Uani 1 1 d . . . . .
N20 N 0.6349(2) 0.7647(2) 0.8888(5) 0.0359(9) Uani 1 1 d . . . . .
O21 O 0.6410(2) 0.7111(2) 1.0040(4) 0.0489(9) Uani 1 1 d . . . . .
C22 C 0.3829(2) 0.6701(3) 1.3032(7) 0.0357(11) Uani 1 1 d . . . . .
C23 C 0.7466(2) 0.4834(3) 0.9583(6) 0.0247(8) Uani 1 1 d . . . . .
C24 C 0.5039(2) 1.0091(3) 0.3372(7) 0.0333(10) Uani 1 1 d . . . . .
C25 C 0.4678(2) 0.8847(3) 0.3812(8) 0.0447(13) Uani 1 1 d . . . . .
H25 H 0.465060 0.827483 0.416308 0.054 Uiso 1 1 calc R U . . .
C26 C 0.4358(2) 0.6179(3) 1.2047(6) 0.0303(9) Uani 1 1 d . . . . .
N27 N 0.7646(2) 0.4731(3) 0.7781(5) 0.0367(9) Uani 1 1 d . . . . .
C28 C 0.5899(3) 0.6546(3) 0.5114(6) 0.0320(10) Uani 1 1 d . . . . .
H28A H 0.578782 0.606061 0.444523 0.038 Uiso 1 1 calc R U . . .
C30 C 0.6873(3) 0.5154(3) 1.1831(6) 0.0394(11) Uani 1 1 d . . . . .
H30 H 0.650998 0.535975 1.260114 0.047 Uiso 1 1 calc R U . . .
O31 O 0.5217(2) 1.1487(2) 0.2776(5) 0.0552(11) Uani 1 1 d . . . . .
C32 C 0.7492(2) 0.9771(3) 0.7327(6) 0.0370(11) Uani 1 1 d . . . . .
H32 H 0.734405 0.966575 0.849165 0.044 Uiso 1 1 calc R U . . .
C33 C 0.3860(3) 0.6711(4) 1.4845(8) 0.0463(13) Uani 1 1 d . . . . .
H33A H 0.419920 0.636736 1.545087 0.056 Uiso 1 1 calc R U . . .
N34 N 0.56213(19) 0.9918(2) 0.7656(5) 0.0380(10) Uani 1 1 d . . . . .
O35 O 0.8186(2) 0.4327(3) 0.7425(5) 0.0587(11) Uani 1 1 d . . . . .
C36 C 0.4146(3) 0.9280(3) 0.2945(8) 0.0457(13) Uani 1 1 d . . . . .
H36 H 0.368825 0.905699 0.259883 0.055 Uiso 1 1 calc R U . . .
C39 C 0.3384(3) 0.7236(4) 1.5751(9) 0.0626(16) Uani 1 1 d . . . . .
H39A H 0.340745 0.726226 1.698555 0.075 Uiso 1 1 calc R U . . .
C41 C 0.3327(3) 0.7186(3) 1.2148(9) 0.0507(13) Uani 1 1 d . . . . .
H41A H 0.330854 0.717757 1.091156 0.061 Uiso 1 1 calc R U . . .
O44 O 0.7234(2) 0.5058(3) 0.6707(4) 0.0546(10) Uani 1 1 d . . . . .
O1 O 0.6445(3) 0.8396(2) 0.9094(5) 0.0636(11) Uani 1 1 d . . . . .
C2 C 0.2849(3) 0.7684(3) 1.3088(10) 0.0638(18) Uani 1 1 d . . . . .
H2A H 0.249366 0.800988 1.249328 0.077 Uiso 1 1 calc R U . . .
C3 C 0.2885(3) 0.7711(3) 1.4875(10) 0.0635(19) Uani 1 1 d . . . . .
H3A H 0.255983 0.806284 1.550449 0.076 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 N12 1.995(4) . ?
Zn1 N3 2.002(4) . ?
Zn1 N19 2.046(3) . ?
Zn1 N9 2.051(4) . ?
Zn2 N15 2.016(3) . ?
Zn2 N5 2.024(3) . ?
Zn2 N13 2.033(4) . ?
Zn2 N34 2.038(4) . ?
N3 C11 1.325(6) . ?
N3 C28 1.360(6) . ?
N5 C11 1.333(6) . ?
N5 C17 1.366(6) . ?
N6 C26 1.326(6) . ?
N6 N9 1.348(5) . ?
N9 N18 1.311(5) . ?
O10 N16 1.226(5) . ?
C11 N20 1.426(6) . ?
N12 C23 1.326(5) . ?
N12 C30 1.360(5) . ?
N13 C24 1.327(6) . ?
N13 C25 1.370(6) . ?
N15 C23 1.326(6) 3_654 ?
N15 C32 1.369(6) . ?
N16 O31 1.227(5) . ?
N16 C24 1.440(5) . ?
C17 C28 1.370(6) . ?
N18 N19 1.336(5) 2_665 ?
N19 C26 1.341(5) 2_664 ?
N20 O1 1.215(5) . ?
N20 O21 1.233(5) . ?
C22 C41 1.381(7) . ?
C22 C33 1.393(8) . ?
C22 C26 1.485(6) . ?
C23 N27 1.432(5) . ?
C24 N34 1.331(6) 2_674 ?
C25 C36 1.367(7) . ?
N27 O35 1.213(5) . ?
N27 O44 1.234(5) . ?
C30 C32 1.367(7) 3_645 ?
C33 C39 1.394(7) . ?
N34 C36 1.363(6) 2_675 ?
C39 C3 1.366(9) . ?
C41 C2 1.385(8) . ?
C2 C3 1.374(10) . ?

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
N12 Zn1 N3 128.25(14) . . ?
N12 Zn1 N19 110.10(14) . . ?
N3 Zn1 N19 103.10(14) . . ?
N12 Zn1 N9 102.95(15) . . ?
N3 Zn1 N9 111.24(14) . . ?
N19 Zn1 N9 96.98(15) . . ?
N15 Zn2 N5 107.55(13) . . ?
N15 Zn2 N13 130.31(15) . . ?
N5 Zn2 N13 101.43(14) . . ?
N15 Zn2 N34 100.12(14) . . ?
N5 Zn2 N34 127.46(16) . . ?
N13 Zn2 N34 92.78(17) . . ?
C11 N3 C28 103.3(4) . . ?
C11 N3 Zn1 126.0(3) . . ?
C28 N3 Zn1 130.6(3) . . ?
C11 N5 C17 103.3(3) . . ?
C11 N5 Zn2 128.5(3) . . ?
C17 N5 Zn2 127.3(3) . . ?
C26 N6 N9 104.0(3) . . ?
N18 N9 N6 111.4(4) . . ?
N18 N9 Zn1 116.2(3) . . ?
N6 N9 Zn1 132.4(3) . . ?
N3 C11 N5 115.7(4) . . ?
N3 C11 N20 121.8(4) . . ?
N5 C11 N20 122.5(4) . . ?
C23 N12 C30 103.0(4) . . ?
C23 N12 Zn1 129.7(3) . . ?
C30 N12 Zn1 127.2(3) . . ?
C24 N13 C25 103.2(4) . . ?
C24 N13 Zn2 130.1(3) . . ?
C25 N13 Zn2 124.4(3) . . ?
C23 N15 C32 103.1(3) 3_654 . ?
C23 N15 Zn2 130.8(3) 3_654 . ?
C32 N15 Zn2 125.3(3) . . ?
O10 N16 O31 124.0(4) . . ?
O10 N16 C24 117.9(4) . . ?
O31 N16 C24 118.1(4) . . ?
N5 C17 C28 108.4(4) . . ?
N9 N18 N19 107.0(3) . 2_665 ?
N18 N19 C26 106.8(3) 2_664 2_664 ?
N18 N19 Zn1 114.2(3) 2_664 . ?
C26 N19 Zn1 139.0(3) 2_664 . ?
O1 N20 O21 124.8(4) . . ?
O1 N20 C11 117.9(4) . . ?
O21 N20 C11 117.2(4) . . ?
C41 C22 C33 120.8(5) . . ?
C41 C22 C26 120.0(5) . . ?
C33 C22 C26 119.2(5) . . ?
N15 C23 N12 116.1(4) 3_645 . ?
N15 C23 N27 122.8(4) 3_645 . ?
N12 C23 N27 121.1(4) . . ?
N13 C24 N34 115.9(4) . 2_674 ?
N13 C24 N16 122.6(4) . . ?
N34 C24 N16 121.5(4) 2_674 . ?
C36 C25 N13 108.7(4) . . ?
N6 C26 N19 110.8(4) . 2_665 ?
N6 C26 C22 124.8(4) . . ?
N19 C26 C22 124.4(4) 2_665 . ?
O35 N27 O44 125.0(4) . . ?
O35 N27 C23 117.9(4) . . ?
O44 N27 C23 117.1(4) . . ?
N3 C28 C17 109.2(4) . . ?
N12 C30 C32 109.3(4) . 3_645 ?
C30 C32 N15 108.5(4) 3_654 . ?
C22 C33 C39 118.7(6) . . ?
C24 N34 C36 103.2(4) 2_675 2_675 ?
C24 N34 Zn2 130.3(3) 2_675 . ?
C36 N34 Zn2 123.1(3) 2_675 . ?
N34 C36 C25 109.0(4) 2_674 . ?
C3 C39 C33 120.4(6) . . ?
C22 C41 C2 119.1(6) . . ?
C3 C2 C41 120.5(6) . . ?
C39 C3 C2 120.4(6) . . ?

_refine_diff_density_max         0.485
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.157



####################################################################### 
# 
# 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_ZTIF-13
_database_code_depnum_ccdc_archive 'CCDC 1586860'
_audit_update_record             
;
2017-12-29 deposited with the CCDC.
2018-01-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C6 H7 N7 O2 S Zn'
_chemical_formula_sum            'C6 H7 N7 O2 S Zn'
_chemical_formula_weight         306.64

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           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

_cell_length_a                   7.624(2)
_cell_length_b                   9.745(3)
_cell_length_c                   15.392(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1143.6(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3366
_cell_measurement_theta_min      2.4735
_cell_measurement_theta_max      27.4932

_exptl_crystal_description       Prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.781
_exptl_crystal_F_000             616.0
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    2.332
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8895
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Sealed Tube'
_diffrn_measurement_device_type  
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8689
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.474
_diffrn_reflns_theta_max         27.474
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2590
_reflns_number_gt                2401
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.707
_reflns_Friedel_fraction_max     0.984
_reflns_Friedel_fraction_full    0.999

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.0224P)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 
;
 Flack x determined using 893 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.077(8)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2590
_refine_ls_number_parameters     154
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0281
_refine_ls_R_factor_gt           0.0241
_refine_ls_wR_factor_ref         0.0478
_refine_ls_wR_factor_gt          0.0467
_refine_ls_goodness_of_fit_ref   0.943
_refine_ls_restrained_S_all      0.943
_refine_ls_shift/su_max          0.001
_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 0.04586(5) 0.21532(3) 0.35864(2) 0.02772(10) Uani 1 1 d . . . . .
S1 S -0.00461(15) -0.10885(9) 0.48342(6) 0.0543(3) Uani 1 1 d . . . . .
N3 N -0.1798(4) -0.0422(3) 0.27416(16) 0.0310(6) Uani 1 1 d . . . . .
O4 O -0.2594(3) -0.1496(2) 0.26228(15) 0.0392(6) Uani 1 1 d . . . . .
N5 N 0.1114(4) 0.0568(2) 0.28418(16) 0.0292(6) Uani 1 1 d . . . . .
O6 O -0.2454(3) 0.0636(2) 0.30237(17) 0.0454(7) Uani 1 1 d . . . . .
N7 N 0.2480(4) 0.3028(3) 0.42468(16) 0.0343(6) Uani 1 1 d . . . . .
N8 N -0.0889(4) 0.1584(2) 0.46584(15) 0.0308(6) Uani 1 1 d . . . . .
N9 N -0.0786(4) 0.3662(2) 0.29647(15) 0.0300(6) Uani 1 1 d . . . . .
C10 C -0.2503(5) 0.4042(3) 0.2980(2) 0.0379(8) Uani 1 1 d . . . . .
H10A H -0.341263 0.357933 0.328412 0.046 Uiso 1 1 calc R U . . .
N12 N 0.2952(4) 0.4361(2) 0.41726(17) 0.0354(7) Uani 1 1 d . . . . .
C13 C 0.0040(5) -0.0392(3) 0.25365(19) 0.0261(6) Uani 1 1 d . . . . .
C15 C -0.1039(4) 0.0440(3) 0.51391(19) 0.0303(7) Uani 1 1 d . . . . .
C16 C 0.2707(5) 0.0204(3) 0.2515(2) 0.0360(8) Uani 1 1 d . . . . .
H16 H 0.377942 0.067544 0.261259 0.043 Uiso 1 1 calc R U . . .
N17 N 0.3153(4) 0.2459(3) 0.49362(18) 0.0365(7) Uani 1 1 d . . . . .
C2 C -0.0697(6) -0.2225(4) 0.5698(2) 0.0539(10) Uani 1 1 d . . . . .
H2A H -0.008742 -0.196965 0.624295 0.065 Uiso 1 1 calc R U . . .
H2B H -0.197640 -0.215370 0.579712 0.065 Uiso 1 1 calc R U . . .
C18 C -0.0222(7) -0.3676(4) 0.5445(3) 0.0710(14) Uani 1 1 d . . . . .
H18A H -0.056954 -0.430581 0.591076 0.107 Uiso 1 1 calc R U . . .
H18B H -0.083613 -0.392290 0.490836 0.107 Uiso 1 1 calc R U . . .
H18C H 0.104691 -0.373943 0.535280 0.107 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 N5 1.987(3) . ?
Zn1 N9 1.995(3) . ?
Zn1 N8 2.021(2) . ?
Zn1 N7 2.033(3) . ?
S1 C15 1.736(3) . ?
S1 C2 1.801(3) . ?
N3 O4 1.224(3) . ?
N3 O6 1.225(3) . ?
N3 C13 1.437(4) . ?
N5 C13 1.330(4) . ?
N5 C16 1.361(4) . ?
N7 N17 1.303(4) . ?
N7 N12 1.353(3) . ?
N8 N17 1.339(3) 3_456 ?
N8 C15 1.342(4) . ?
N9 C13 1.330(4) 4 ?
N9 C10 1.361(4) . ?
C10 C16 1.374(4) 4 ?
N12 C15 1.323(4) 3_556 ?
C2 C18 1.510(5) . ?

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
N5 Zn1 N9 114.58(11) . . ?
N5 Zn1 N8 112.65(10) . . ?
N9 Zn1 N8 110.62(11) . . ?
N5 Zn1 N7 115.07(11) . . ?
N9 Zn1 N7 106.92(11) . . ?
N8 Zn1 N7 95.29(11) . . ?
C15 S1 C2 102.02(17) . . ?
O4 N3 O6 124.7(3) . . ?
O4 N3 C13 117.9(3) . . ?
O6 N3 C13 117.3(3) . . ?
C13 N5 C16 103.6(3) . . ?
C13 N5 Zn1 126.6(2) . . ?
C16 N5 Zn1 129.8(2) . . ?
N17 N7 N12 111.9(2) . . ?
N17 N7 Zn1 121.8(2) . . ?
N12 N7 Zn1 124.2(2) . . ?
N17 N8 C15 105.9(2) 3_456 . ?
N17 N8 Zn1 117.80(19) 3_456 . ?
C15 N8 Zn1 136.2(2) . . ?
C13 N9 C10 103.5(3) 4 . ?
C13 N9 Zn1 125.9(2) 4 . ?
C10 N9 Zn1 130.5(2) . . ?
N9 C10 C16 108.8(3) . 4 ?
C15 N12 N7 103.1(2) 3_556 . ?
N5 C13 N9 115.4(3) . 4_545 ?
N5 C13 N3 122.5(3) . . ?
N9 C13 N3 122.1(3) 4_545 . ?
N12 C15 N8 111.7(3) 3_456 . ?
N12 C15 S1 126.5(2) 3_456 . ?
N8 C15 S1 121.8(2) . . ?
N5 C16 C10 108.6(3) . 4_545 ?
N7 N17 N8 107.4(2) . 3_556 ?
C18 C2 S1 108.6(3) . . ?

_refine_diff_density_max         0.259
_refine_diff_density_min         -0.280
_refine_diff_density_rms         0.046



