# Supplementary Information (SI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 2368746'
loop_
_audit_author_name
_audit_author_address
'Shuai Liang'
;QingDao University
China
;
_audit_update_record             
;
2024-09-20 deposited with the CCDC.	2024-10-31 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT430_1                   
;
PROBLEM: Short Inter D...A Contact  O2       ..N6       .       2.65 Ang.
RESPONSE: The dense accumulation of the title compound molecules triggers this alert.
;
# Added during the CSD deposition process: Friday 20 September 2024 07:12 AM
# end Validation Reply Form

_audit_creation_date             2024-09-19
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.12.21 svn.raa29eb21 for OlexSys, GUI svn.r6440)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H14 N6 O8 S2 Zn'
_chemical_formula_sum            'C18 H14 N6 O8 S2 Zn'
_chemical_formula_weight         571.84
_chemical_absolute_configuration ?
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
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'

_cell_length_a                   10.424(2)
_cell_length_b                   27.746(6)
_cell_length_c                   8.6874(17)
_cell_angle_alpha                90
_cell_angle_beta                 123.12(3)
_cell_angle_gamma                90
_cell_volume                     2104.4(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4772
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.1730
_cell_measurement_theta_min      5.3160
_shelx_estimated_absorpt_T_max   0.870
_shelx_estimated_absorpt_T_min   0.599
_exptl_absorpt_coefficient_mu    1.429
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39539
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.805
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            5653
_diffrn_reflns_point_group_measured_fraction_full 0.624
_diffrn_reflns_point_group_measured_fraction_max 0.612
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.908
_diffrn_reflns_theta_min         2.446
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.249
_reflns_Friedel_fraction_full    0.249
_reflns_Friedel_fraction_max     0.245
_reflns_number_gt                2479
_reflns_number_total             2513
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.196
_refine_diff_density_min         -0.813
_refine_diff_density_rms         0.115
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.38(3)
_refine_ls_extinction_coef       0.0085(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         2513
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0513
_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)+(0.1017P)²+6.3442P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1411
_refine_ls_wR_factor_ref         0.1417
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.62(3)
 0.38(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H8 of O8
 At 1.5 times of:
  H3A of O3
3. Uiso/Uaniso restraints and constraints
Uanis(O2) \\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(O5) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
4.a Riding coordinates:
 O8(H8)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C1(H1), C2(H2), C4(H4), C13(H13), C12(H12), C11(H11), C10(H10),
 C18(H18), C17(H17), C16(H16), C15(H15)
4.c Idealised tetrahedral OH refined as rotating group:
 O3(H3A)
;
_atom_sites_solution_hydrogens   mixed
_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
Zn1 Zn 0.56191(9) 0.28033(3) 0.22218(12) 0.0318(3) Uani 1 1 d . . . . .
C6 C 0.8812(8) 0.4639(3) 0.7095(11) 0.0264(15) Uani 1 1 d . . . . .
C7 C 1.0589(10) 0.4955(3) 0.9837(12) 0.0270(14) Uani 1 1 d . . . . .
C8 C 0.9091(10) 0.5443(3) 0.7493(13) 0.0307(15) Uani 1 1 d . . . . .
C5 C 0.8072(8) 0.4213(2) 0.5891(10) 0.0248(14) Uani 1 1 d . . . . .
C3 C 0.6720(9) 0.4256(3) 0.4192(11) 0.0320(16) Uani 1 1 d . . . . .
H3 H 0.625730 0.455482 0.374813 0.038 Uiso 1 1 calc R U . . .
C1 C 0.6072(8) 0.3838(3) 0.3165(11) 0.0320(16) Uani 1 1 d . . . . .
H1 H 0.514653 0.386365 0.203362 0.038 Uiso 1 1 calc R U . . .
C2 C 0.8063(10) 0.3369(3) 0.5346(12) 0.0369(18) Uani 1 1 d . . . . .
H2 H 0.855112 0.307138 0.571229 0.044 Uiso 1 1 calc R U . . .
C4 C 0.8741(9) 0.3764(3) 0.6477(13) 0.0402(19) Uani 1 1 d . . . . .
H4 H 0.964289 0.372770 0.762648 0.048 Uiso 1 1 calc R U . . .
C9 C 1.1913(8) 0.4879(3) 1.1765(10) 0.0289(16) Uani 1 1 d . . . . .
C13 C 1.2347(9) 0.4426(3) 1.2534(12) 0.0355(17) Uani 1 1 d . . . . .
H13 H 1.181864 0.415466 1.185131 0.043 Uiso 1 1 calc R U . . .
C12 C 1.3596(11) 0.4379(4) 1.4360(13) 0.045(2) Uani 1 1 d . . . . .
H12 H 1.386375 0.407074 1.485934 0.054 Uiso 1 1 calc R U . . .
C11 C 1.3989(13) 0.5181(4) 1.4614(15) 0.055(3) Uani 1 1 d . . . . .
H11 H 1.458467 0.544296 1.529974 0.066 Uiso 1 1 calc R U . . .
C10 C 1.2748(12) 0.5268(3) 1.2873(13) 0.045(2) Uani 1 1 d . . . . .
H10 H 1.247001 0.558169 1.244108 0.054 Uiso 1 1 calc R U . . .
C14 C 0.8642(8) 0.5939(3) 0.6723(12) 0.0304(16) Uani 1 1 d . . . . .
C18 C 0.9515(10) 0.6333(3) 0.7835(14) 0.0384(18) Uani 1 1 d . . . . .
H18 H 1.034094 0.628391 0.903395 0.046 Uiso 1 1 calc R U . . .
C17 C 0.9119(11) 0.6794(3) 0.7110(16) 0.047(3) Uani 1 1 d . . . . .
H17 H 0.968738 0.705654 0.782078 0.056 Uiso 1 1 calc R U . . .
C16 C 0.7065(12) 0.6488(4) 0.4339(14) 0.047(2) Uani 1 1 d . . . . .
H16 H 0.621789 0.654858 0.316449 0.056 Uiso 1 1 calc R U . . .
C15 C 0.7419(11) 0.6026(3) 0.4965(14) 0.0428(19) Uani 1 1 d . . . . .
H15 H 0.683733 0.577131 0.420682 0.051 Uiso 1 1 calc R U . . .
N3 N 0.8337(7) 0.5077(2) 0.6329(10) 0.0294(13) Uani 1 1 d . . . . .
N2 N 0.9934(7) 0.4552(2) 0.8819(10) 0.0294(13) Uani 1 1 d . . . . .
N4 N 1.0198(8) 0.5401(2) 0.9234(9) 0.0295(13) Uani 1 1 d . . . . .
N1 N 0.6708(7) 0.3406(2) 0.3719(10) 0.0303(13) Uani 1 1 d . . . . .
N5 N 1.4406(10) 0.4741(4) 1.5399(12) 0.055(2) Uani 1 1 d . . . . .
N6 N 0.7943(10) 0.6860(3) 0.5423(14) 0.048(2) Uani 1 1 d . . . . .
O1 O 0.4206(9) 0.2614(2) 0.2897(12) 0.055(2) Uani 1 1 d . . . . .
O2 O 0.2818(16) 0.2769(3) 0.4414(14) 0.084(3) Uani 1 1 d . U . . .
O3 O 0.1573(14) 0.2389(5) 0.158(2) 0.111(4) Uani 1 1 d . U . . .
H3A H 0.126472 0.241911 0.048778 0.166 Uiso 1 1 calc R U . . .
O4 O 0.2282(11) 0.3277(3) 0.1782(11) 0.057(2) Uani 1 1 d . . . . .
O5 O 0.7034(13) 0.2323(4) 0.2644(15) 0.076(2) Uani 1 1 d . U . . .
O6 O 0.9605(7) 0.2004(3) 0.4692(10) 0.057(2) Uani 1 1 d . . . . .
O7 O 0.7422(9) 0.1513(3) 0.4133(10) 0.0535(19) Uani 1 1 d . . . . .
O8 O 0.7908(8) 0.1612(2) 0.1709(8) 0.0418(14) Uani 1 1 d . . . . .
H8 H 0.787349 0.181544 0.095450 0.050 Uiso 1 1 d R U . . .
S1 S 0.2821(3) 0.28023(8) 0.2756(3) 0.0421(6) Uani 1 1 d . . . . .
S2 S 0.79778(18) 0.18882(6) 0.3334(2) 0.0240(4) 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 N1 2.039(6) . ?
Zn1 O1 1.932(6) . ?
Zn1 O5 1.869(8) . ?
Zn1 O6 1.922(7) 4_454 ?
C6 C5 1.484(10) . ?
C6 N3 1.343(10) . ?
C6 N2 1.325(11) . ?
C7 C9 1.493(11) . ?
C7 N2 1.355(10) . ?
C7 N4 1.318(10) . ?
C8 C14 1.489(10) . ?
C8 N3 1.343(10) . ?
C8 N4 1.314(12) . ?
C5 C3 1.380(10) . ?
C5 C4 1.383(10) . ?
C3 H3 0.9300 . ?
C3 C1 1.392(10) . ?
C1 H1 0.9300 . ?
C1 N1 1.329(10) . ?
C2 H2 0.9300 . ?
C2 C4 1.381(11) . ?
C2 N1 1.349(11) . ?
C4 H4 0.9300 . ?
C9 C13 1.378(11) . ?
C9 C10 1.391(11) . ?
C13 H13 0.9300 . ?
C13 C12 1.404(12) . ?
C12 H12 0.9300 . ?
C12 N5 1.305(14) . ?
C11 H11 0.9300 . ?
C11 C10 1.371(15) . ?
C11 N5 1.349(15) . ?
C10 H10 0.9300 . ?
C14 C18 1.413(11) . ?
C14 C15 1.374(13) . ?
C18 H18 0.9300 . ?
C18 C17 1.384(12) . ?
C17 H17 0.9300 . ?
C17 N6 1.312(15) . ?
C16 H16 0.9300 . ?
C16 C15 1.361(13) . ?
C16 N6 1.361(14) . ?
C15 H15 0.9300 . ?
O1 S1 1.477(6) . ?
O2 S1 1.445(9) . ?
O3 H3A 0.8200 . ?
O3 S1 1.612(12) . ?
O4 S1 1.498(7) . ?
O5 S2 1.462(8) . ?
O6 S2 1.478(6) . ?
O7 S2 1.530(6) . ?
O8 H8 0.8502 . ?
O8 S2 1.572(6) . ?

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 N1 106.3(3) . . ?
O5 Zn1 N1 110.8(4) . . ?
O5 Zn1 O1 113.4(4) . . ?
O5 Zn1 O6 107.7(4) . 4_454 ?
O6 Zn1 N1 105.5(4) 4_454 . ?
O6 Zn1 O1 112.9(3) 4_454 . ?
N3 C6 C5 117.5(7) . . ?
N2 C6 C5 116.8(7) . . ?
N2 C6 N3 125.6(7) . . ?
N2 C7 C9 116.3(7) . . ?
N4 C7 C9 118.3(7) . . ?
N4 C7 N2 125.3(8) . . ?
N3 C8 C14 116.7(8) . . ?
N4 C8 C14 117.5(7) . . ?
N4 C8 N3 125.8(7) . . ?
C3 C5 C6 121.2(6) . . ?
C3 C5 C4 119.1(7) . . ?
C4 C5 C6 119.7(7) . . ?
C5 C3 H3 121.1 . . ?
C5 C3 C1 117.9(7) . . ?
C1 C3 H3 121.1 . . ?
C3 C1 H1 118.4 . . ?
N1 C1 C3 123.3(7) . . ?
N1 C1 H1 118.4 . . ?
C4 C2 H2 119.3 . . ?
N1 C2 H2 119.3 . . ?
N1 C2 C4 121.4(7) . . ?
C5 C4 H4 120.2 . . ?
C2 C4 C5 119.6(7) . . ?
C2 C4 H4 120.2 . . ?
C13 C9 C7 122.0(7) . . ?
C13 C9 C10 117.1(8) . . ?
C10 C9 C7 120.8(8) . . ?
C9 C13 H13 120.4 . . ?
C9 C13 C12 119.3(8) . . ?
C12 C13 H13 120.4 . . ?
C13 C12 H12 118.0 . . ?
N5 C12 C13 124.0(9) . . ?
N5 C12 H12 118.0 . . ?
C10 C11 H11 117.8 . . ?
N5 C11 H11 117.8 . . ?
N5 C11 C10 124.4(9) . . ?
C9 C10 H10 120.5 . . ?
C11 C10 C9 118.9(9) . . ?
C11 C10 H10 120.5 . . ?
C18 C14 C8 118.8(8) . . ?
C15 C14 C8 122.4(8) . . ?
C15 C14 C18 118.8(7) . . ?
C14 C18 H18 120.5 . . ?
C17 C18 C14 118.9(9) . . ?
C17 C18 H18 120.5 . . ?
C18 C17 H17 119.9 . . ?
N6 C17 C18 120.2(9) . . ?
N6 C17 H17 119.9 . . ?
C15 C16 H16 119.8 . . ?
N6 C16 H16 119.8 . . ?
N6 C16 C15 120.4(9) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 C14 119.6(9) . . ?
C16 C15 H15 120.2 . . ?
C8 N3 C6 113.9(7) . . ?
C6 N2 C7 114.0(7) . . ?
C8 N4 C7 115.3(7) . . ?
C1 N1 Zn1 121.1(5) . . ?
C1 N1 C2 118.5(7) . . ?
C2 N1 Zn1 120.4(5) . . ?
C12 N5 C11 116.0(8) . . ?
C17 N6 C16 122.0(8) . . ?
S1 O1 Zn1 138.7(4) . . ?
S1 O3 H3A 109.5 . . ?
S2 O5 Zn1 161.9(8) . . ?
S2 O6 Zn1 130.3(4) . 4 ?
S2 O8 H8 109.4 . . ?
O1 S1 O3 102.4(8) . . ?
O1 S1 O4 113.9(4) . . ?
O2 S1 O1 115.4(6) . . ?
O2 S1 O3 98.5(9) . . ?
O2 S1 O4 114.5(4) . . ?
O4 S1 O3 110.0(6) . . ?
O5 S2 O6 111.7(6) . . ?
O5 S2 O7 114.3(6) . . ?
O5 S2 O8 110.0(5) . . ?
O6 S2 O7 109.8(5) . . ?
O6 S2 O8 107.0(4) . . ?
O7 S2 O8 103.5(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O1 S1 O2 -134.1(9) . . . . ?
Zn1 O1 S1 O3 120.2(10) . . . . ?
Zn1 O1 S1 O4 1.4(11) . . . . ?
Zn1 O5 S2 O6 -108(3) . . . . ?
Zn1 O5 S2 O7 18(3) . . . . ?
Zn1 O5 S2 O8 133(3) . . . . ?
Zn1 O6 S2 O5 75.8(9) 4 . . . ?
Zn1 O6 S2 O7 -52.1(9) 4 . . . ?
Zn1 O6 S2 O8 -163.7(6) 4 . . . ?
C6 C5 C3 C1 -178.1(7) . . . . ?
C6 C5 C4 C2 -179.2(8) . . . . ?
C7 C9 C13 C12 -179.6(8) . . . . ?
C7 C9 C10 C11 -177.7(9) . . . . ?
C8 C14 C18 C17 178.7(8) . . . . ?
C8 C14 C15 C16 180.0(8) . . . . ?
C5 C6 N3 C8 -178.1(6) . . . . ?
C5 C6 N2 C7 178.4(6) . . . . ?
C5 C3 C1 N1 -1.7(13) . . . . ?
C3 C5 C4 C2 1.1(13) . . . . ?
C3 C1 N1 Zn1 175.8(6) . . . . ?
C3 C1 N1 C2 -1.1(13) . . . . ?
C4 C5 C3 C1 1.6(12) . . . . ?
C4 C2 N1 Zn1 -172.9(7) . . . . ?
C4 C2 N1 C1 4.0(13) . . . . ?
C9 C7 N2 C6 -177.1(7) . . . . ?
C9 C7 N4 C8 175.7(7) . . . . ?
C9 C13 C12 N5 -0.8(14) . . . . ?
C13 C9 C10 C11 3.3(14) . . . . ?
C13 C12 N5 C11 -0.7(15) . . . . ?
C10 C9 C13 C12 -0.5(12) . . . . ?
C10 C11 N5 C12 3.8(16) . . . . ?
C14 C8 N3 C6 178.9(6) . . . . ?
C14 C8 N4 C7 -177.9(7) . . . . ?
C14 C18 C17 N6 0.6(14) . . . . ?
C18 C14 C15 C16 -0.7(13) . . . . ?
C18 C17 N6 C16 0.9(15) . . . . ?
C15 C14 C18 C17 -0.7(13) . . . . ?
C15 C16 N6 C17 -2.3(16) . . . . ?
N3 C6 C5 C3 -15.2(11) . . . . ?
N3 C6 C5 C4 165.1(8) . . . . ?
N3 C6 N2 C7 1.6(11) . . . . ?
N3 C8 C14 C18 -173.1(7) . . . . ?
N3 C8 C14 C15 6.3(11) . . . . ?
N3 C8 N4 C7 1.2(12) . . . . ?
N2 C6 C5 C3 167.7(7) . . . . ?
N2 C6 C5 C4 -12.0(10) . . . . ?
N2 C6 N3 C8 -1.3(11) . . . . ?
N2 C7 C9 C13 -6.6(11) . . . . ?
N2 C7 C9 C10 174.4(8) . . . . ?
N2 C7 N4 C8 -0.9(11) . . . . ?
N4 C7 C9 C13 176.5(7) . . . . ?
N4 C7 C9 C10 -2.5(12) . . . . ?
N4 C7 N2 C6 -0.4(11) . . . . ?
N4 C8 C14 C18 6.1(11) . . . . ?
N4 C8 C14 C15 -174.6(8) . . . . ?
N4 C8 N3 C6 -0.2(11) . . . . ?
N1 Zn1 O5 S2 102(3) . . . . ?
N1 C2 C4 C5 -4.1(14) . . . . ?
N5 C11 C10 C9 -5.2(17) . . . . ?
N6 C16 C15 C14 2.1(15) . . . . ?
O1 Zn1 O5 S2 -17(3) . . . . ?
O6 Zn1 O5 S2 -143(3) 4_454 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.62(3)
2 0.38(3)

####################################################################### 
# 
# 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_1a
_database_code_depnum_ccdc_archive 'CCDC 2385349'
loop_
_audit_author_name
_audit_author_address
'Shuai Liang'
;QingDao University
China
;
_audit_update_record             
;
2024-10-21 deposited with the CCDC.	2024-10-31 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT430_1a                  
;
PROBLEM: Short Inter D...A Contact  O2       ..N6       .       2.64 Ang.
RESPONSE: The dense accumulation of the title compound molecules triggers this alert.
;
# Added during the CSD deposition process: Sunday 20 October 2024 05:50 AM
# end Validation Reply Form

_audit_creation_date             2024-10-19
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.12.21 svn.raa29eb21 for OlexSys, GUI svn.r6440)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H14 N6 O8 S2 Zn'
_chemical_formula_sum            'C18 H14 N6 O8 S2 Zn'
_chemical_formula_weight         571.88
_chemical_absolute_configuration ?
_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 0.0030 0.0020 '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 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1250 0.1230 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2840 1.4300 '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           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
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'

_cell_length_a                   10.392(2)
_cell_length_b                   27.695(2)
_cell_length_c                   8.6362(13)
_cell_angle_alpha                90
_cell_angle_beta                 122.935(12)
_cell_angle_gamma                90
_cell_volume                     2086.1(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1550
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.3400
_cell_measurement_theta_min      2.9190
_shelx_estimated_absorpt_T_max   0.869
_shelx_estimated_absorpt_T_min   0.596
_exptl_absorpt_coefficient_mu    1.441
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92420
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.821
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_unetI/netI     0.0466
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4157
_diffrn_reflns_point_group_measured_fraction_full 0.614
_diffrn_reflns_point_group_measured_fraction_max 0.606
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.994
_diffrn_reflns_theta_min         2.599
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'XtaLAB Mini (ROW)'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.209
_reflns_Friedel_fraction_full    0.226
_reflns_Friedel_fraction_max     0.210
_reflns_number_gt                2247
_reflns_number_total             2492
_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 1.171.39.16b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.16b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.16b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.048
_refine_diff_density_min         -0.892
_refine_diff_density_rms         0.112
_refine_ls_abs_structure_details 
;
 Flack x determined using 372 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.01(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         2492
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0544
_refine_ls_restrained_S_all      1.074
_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)+(0.0927P)²+7.3050P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1415
_refine_ls_wR_factor_ref         0.1515
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O3) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(O5) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
Uanis(O5) = Uanis(O1)
3.a Riding coordinates:
 O3(H3), O8(H8)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3A), C4(H4), C10(H10), C11(H11), C12(H12), C13(H13),
 C15(H15), C16(H16), C17(H17), C18(H18)
;
_atom_sites_solution_hydrogens   mixed
_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
Zn1 Zn -0.23286(10) 0.21962(3) -1.33959(10) 0.0306(3) Uani 1 1 d . . . . .
S1 S -0.5112(4) 0.21916(10) -1.2852(4) 0.0518(8) Uani 1 1 d . . . . .
S2 S 0.0026(3) 0.31120(7) -1.2293(3) 0.0315(5) Uani 1 1 d . . . . .
O1 O -0.3742(12) 0.2387(3) -1.2707(14) 0.0690(17) Uani 1 1 d . . . . .
O2 O -0.5121(18) 0.2232(4) -1.1208(16) 0.092(4) Uani 1 1 d . U . . .
O3 O -0.6360(17) 0.2613(5) -1.401(2) 0.122(5) Uani 1 1 d . U . . .
H3 H -0.689425 0.253560 -1.509602 0.147 Uiso 1 1 d R U . . .
O4 O -0.5637(14) 0.1722(3) -1.3800(13) 0.067(3) Uani 1 1 d . . . . .
O5 O -0.0910(13) 0.2672(4) -1.2961(16) 0.0690(17) Uani 1 1 d . U . . .
O6 O -0.3355(10) 0.2001(4) -1.5897(12) 0.066(2) Uani 1 1 d . . . . .
O7 O -0.0559(12) 0.3485(3) -1.1508(12) 0.060(2) Uani 1 1 d . . . . .
O8 O -0.0045(11) 0.3383(2) -1.3902(10) 0.0483(19) Uani 1 1 d . . . . .
H8 H 0.048739 0.324101 -1.419158 0.058 Uiso 1 1 d R U . . .
N1 N -0.1231(10) 0.1598(3) -1.1884(12) 0.0350(17) Uani 1 1 d . . . . .
N2 N 0.1982(10) 0.0447(3) -0.6801(12) 0.0367(18) Uani 1 1 d . . . . .
N3 N 0.0390(10) -0.0076(3) -0.9280(12) 0.0366(19) Uani 1 1 d . . . . .
N4 N 0.2256(10) -0.0400(3) -0.6391(12) 0.0367(18) Uani 1 1 d . . . . .
N5 N 0.6465(14) 0.0256(5) -0.0206(15) 0.062(3) Uani 1 1 d . . . . .
N6 N -0.0013(14) -0.1862(3) -1.0196(17) 0.054(3) Uani 1 1 d . . . . .
C1 C -0.1876(13) 0.1170(3) -1.2456(15) 0.043(2) Uani 1 1 d . . . . .
H1 H -0.279978 0.114699 -1.359387 0.051 Uiso 1 1 calc R U . . .
C2 C 0.0101(14) 0.1631(3) -1.0282(15) 0.047(3) Uani 1 1 d . . . . .
H2 H 0.059039 0.192931 -0.991090 0.056 Uiso 1 1 calc R U . . .
C3 C -0.1228(12) 0.0748(3) -1.1420(14) 0.039(2) Uani 1 1 d . . . . .
H3A H -0.169346 0.044933 -1.187189 0.047 Uiso 1 1 calc R U . . .
C4 C 0.0788(13) 0.1232(3) -0.9137(14) 0.046(3) Uani 1 1 d . . . . .
H4 H 0.169512 0.126663 -0.798865 0.055 Uiso 1 1 calc R U . . .
C5 C 0.0114(11) 0.0787(3) -0.9718(13) 0.032(2) Uani 1 1 d . . . . .
C6 C 0.0851(12) 0.0360(3) -0.8534(14) 0.034(2) Uani 1 1 d . . . . .
C7 C 0.2638(13) 0.0044(3) -0.5791(16) 0.0299(18) Uani 1 1 d . . . . .
C8 C 0.1133(13) -0.0449(3) -0.8121(17) 0.035(2) Uani 1 1 d . . . . .
C9 C 0.3969(12) 0.0119(3) -0.3847(14) 0.037(2) Uani 1 1 d . . . . .
C10 C 0.4774(16) -0.0270(4) -0.2758(16) 0.051(3) Uani 1 1 d . . . . .
H10 H 0.448445 -0.058387 -0.319459 0.061 Uiso 1 1 calc R U . . .
C11 C 0.6044(17) -0.0181(5) -0.0970(18) 0.058(3) Uani 1 1 d . . . . .
H11 H 0.663002 -0.044409 -0.027311 0.070 Uiso 1 1 calc R U . . .
C12 C 0.5645(14) 0.0622(4) -0.1258(16) 0.051(3) Uani 1 1 d . . . . .
H12 H 0.590272 0.093034 -0.075308 0.061 Uiso 1 1 calc R U . . .
C13 C 0.4401(13) 0.0574(4) -0.3100(15) 0.043(2) Uani 1 1 d . . . . .
H13 H 0.388096 0.084469 -0.379770 0.051 Uiso 1 1 calc R U . . .
C14 C 0.0697(12) -0.0937(3) -0.8894(15) 0.038(2) Uani 1 1 d . . . . .
C15 C -0.0531(14) -0.1022(4) -1.0655(16) 0.047(3) Uani 1 1 d . . . . .
H15 H -0.111520 -0.076560 -1.140812 0.056 Uiso 1 1 calc R U . . .
C16 C -0.0888(16) -0.1486(4) -1.1292(18) 0.054(3) Uani 1 1 d . . . . .
H16 H -0.172865 -0.154649 -1.247549 0.065 Uiso 1 1 calc R U . . .
C17 C 0.1168(17) -0.1788(4) -0.850(2) 0.053(3) Uani 1 1 d . . . . .
H17 H 0.173054 -0.204923 -0.776700 0.063 Uiso 1 1 calc R U . . .
C18 C 0.1565(14) -0.1334(3) -0.7823(18) 0.048(3) Uani 1 1 d . . . . .
H18 H 0.241813 -0.128537 -0.663908 0.057 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 1.933(10) . ?
Zn1 O5 1.857(9) . ?
Zn1 O6 1.895(8) . ?
Zn1 N1 2.032(8) . ?
S1 O1 1.464(10) . ?
S1 O2 1.428(10) . ?
S1 O3 1.622(14) . ?
S1 O4 1.475(9) . ?
S2 O5 1.467(9) . ?
S2 O6 1.475(8) 4 ?
S2 O7 1.531(7) . ?
S2 O8 1.545(7) . ?
O3 H3 0.8202 . ?
O8 H8 0.8200 . ?
N1 C1 1.319(12) . ?
N1 C2 1.325(14) . ?
N2 C6 1.329(14) . ?
N2 C7 1.350(13) . ?
N3 C6 1.331(13) . ?
N3 C8 1.349(13) . ?
N4 C7 1.310(13) . ?
N4 C8 1.310(15) . ?
N5 C11 1.333(16) . ?
N5 C12 1.318(17) . ?
N6 C16 1.367(17) . ?
N6 C17 1.318(18) . ?
C1 H1 0.9300 . ?
C1 C3 1.402(14) . ?
C2 H2 0.9300 . ?
C2 C4 1.395(14) . ?
C3 H3A 0.9300 . ?
C3 C5 1.374(14) . ?
C4 H4 0.9300 . ?
C4 C5 1.369(13) . ?
C5 C6 1.476(13) . ?
C7 C9 1.500(15) . ?
C8 C14 1.466(13) . ?
C9 C10 1.376(14) . ?
C9 C13 1.373(15) . ?
C10 H10 0.9300 . ?
C10 C11 1.404(19) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C12 C13 1.408(15) . ?
C13 H13 0.9300 . ?
C14 C15 1.373(16) . ?
C14 C18 1.405(14) . ?
C15 H15 0.9300 . ?
C15 C16 1.369(15) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C17 C18 1.352(15) . ?
C18 H18 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 N1 106.2(4) . . ?
O5 Zn1 O1 113.3(4) . . ?
O5 Zn1 O6 109.0(4) . . ?
O5 Zn1 N1 110.0(4) . . ?
O6 Zn1 O1 112.2(4) . . ?
O6 Zn1 N1 105.8(4) . . ?
O1 S1 O3 101.7(8) . . ?
O1 S1 O4 114.9(6) . . ?
O2 S1 O1 114.7(7) . . ?
O2 S1 O3 96.8(9) . . ?
O2 S1 O4 114.9(5) . . ?
O4 S1 O3 111.3(7) . . ?
O5 S2 O6 111.3(6) . 4 ?
O5 S2 O7 113.4(6) . . ?
O5 S2 O8 110.6(5) . . ?
O6 S2 O7 109.4(6) 4 . ?
O6 S2 O8 108.3(5) 4 . ?
O7 S2 O8 103.6(4) . . ?
S1 O1 Zn1 137.7(6) . . ?
S1 O3 H3 109.5 . . ?
S2 O5 Zn1 162.2(7) . . ?
S2 O6 Zn1 132.6(6) 4_454 . ?
S2 O8 H8 109.4 . . ?
C1 N1 Zn1 119.9(7) . . ?
C1 N1 C2 118.9(9) . . ?
C2 N1 Zn1 121.1(6) . . ?
C6 N2 C7 113.9(9) . . ?
C6 N3 C8 115.2(9) . . ?
C8 N4 C7 116.0(9) . . ?
C12 N5 C11 116.2(10) . . ?
C17 N6 C16 121.2(9) . . ?
N1 C1 H1 118.6 . . ?
N1 C1 C3 122.7(10) . . ?
C3 C1 H1 118.6 . . ?
N1 C2 H2 119.1 . . ?
N1 C2 C4 121.8(9) . . ?
C4 C2 H2 119.1 . . ?
C1 C3 H3A 120.9 . . ?
C5 C3 C1 118.2(9) . . ?
C5 C3 H3A 120.9 . . ?
C2 C4 H4 120.3 . . ?
C5 C4 C2 119.4(9) . . ?
C5 C4 H4 120.3 . . ?
C3 C5 C6 121.3(9) . . ?
C4 C5 C3 118.9(8) . . ?
C4 C5 C6 119.8(9) . . ?
N2 C6 N3 125.0(9) . . ?
N2 C6 C5 116.4(9) . . ?
N3 C6 C5 118.5(9) . . ?
N2 C7 C9 116.3(9) . . ?
N4 C7 N2 125.6(10) . . ?
N4 C7 C9 118.0(9) . . ?
N3 C8 C14 117.2(10) . . ?
N4 C8 N3 124.3(9) . . ?
N4 C8 C14 118.5(9) . . ?
C10 C9 C7 120.3(9) . . ?
C13 C9 C7 121.4(9) . . ?
C13 C9 C10 118.3(10) . . ?
C9 C10 H10 120.9 . . ?
C9 C10 C11 118.2(11) . . ?
C11 C10 H10 120.9 . . ?
N5 C11 C10 124.2(11) . . ?
N5 C11 H11 117.9 . . ?
C10 C11 H11 117.9 . . ?
N5 C12 H12 118.0 . . ?
N5 C12 C13 123.9(11) . . ?
C13 C12 H12 118.0 . . ?
C9 C13 C12 118.9(10) . . ?
C9 C13 H13 120.6 . . ?
C12 C13 H13 120.6 . . ?
C15 C14 C8 122.2(10) . . ?
C15 C14 C18 118.2(9) . . ?
C18 C14 C8 119.6(10) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 C14 119.4(11) . . ?
C16 C15 H15 120.3 . . ?
N6 C16 C15 120.3(12) . . ?
N6 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
N6 C17 H17 119.8 . . ?
N6 C17 C18 120.4(12) . . ?
C18 C17 H17 119.8 . . ?
C14 C18 H18 119.7 . . ?
C17 C18 C14 120.5(12) . . ?
C17 C18 H18 119.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 N1 C1 C3 -175.7(8) . . . . ?
Zn1 N1 C2 C4 173.0(9) . . . . ?
O1 Zn1 O5 S2 13(3) . . . . ?
O1 Zn1 O6 S2 -12.3(11) . . . 4_454 ?
O2 S1 O1 Zn1 135.2(10) . . . . ?
O3 S1 O1 Zn1 -121.5(11) . . . . ?
O4 S1 O1 Zn1 -1.2(13) . . . . ?
O5 Zn1 O6 S2 -138.7(9) . . . 4_454 ?
O6 Zn1 O5 S2 139(3) . . . . ?
O6 S2 O5 Zn1 110(3) 4 . . . ?
O7 S2 O5 Zn1 -14(3) . . . . ?
O8 S2 O5 Zn1 -130(3) . . . . ?
N1 Zn1 O5 S2 -106(3) . . . . ?
N1 Zn1 O6 S2 103.1(10) . . . 4_454 ?
N1 C1 C3 C5 1.8(17) . . . . ?
N1 C2 C4 C5 3.4(19) . . . . ?
N2 C7 C9 C10 -175.5(10) . . . . ?
N2 C7 C9 C13 5.5(14) . . . . ?
N3 C8 C14 C15 -7.6(15) . . . . ?
N3 C8 C14 C18 171.7(10) . . . . ?
N4 C7 C9 C10 1.4(15) . . . . ?
N4 C7 C9 C13 -177.6(10) . . . . ?
N4 C8 C14 C15 175.5(10) . . . . ?
N4 C8 C14 C18 -5.3(15) . . . . ?
N5 C12 C13 C9 2.3(17) . . . . ?
N6 C17 C18 C14 2.0(19) . . . . ?
C1 N1 C2 C4 -4.0(18) . . . . ?
C1 C3 C5 C4 -2.3(16) . . . . ?
C1 C3 C5 C6 178.9(9) . . . . ?
C2 N1 C1 C3 1.4(17) . . . . ?
C2 C4 C5 C3 -0.1(17) . . . . ?
C2 C4 C5 C6 178.6(10) . . . . ?
C3 C5 C6 N2 -168.4(9) . . . . ?
C3 C5 C6 N3 14.2(15) . . . . ?
C4 C5 C6 N2 12.8(14) . . . . ?
C4 C5 C6 N3 -164.5(10) . . . . ?
C6 N2 C7 N4 0.6(15) . . . . ?
C6 N2 C7 C9 177.3(9) . . . . ?
C6 N3 C8 N4 -1.5(15) . . . . ?
C6 N3 C8 C14 -178.2(9) . . . . ?
C7 N2 C6 N3 -1.5(15) . . . . ?
C7 N2 C6 C5 -178.6(9) . . . . ?
C7 N4 C8 N3 0.7(15) . . . . ?
C7 N4 C8 C14 177.4(9) . . . . ?
C7 C9 C10 C11 177.8(11) . . . . ?
C7 C9 C13 C12 179.0(10) . . . . ?
C8 N3 C6 N2 1.9(15) . . . . ?
C8 N3 C6 C5 178.9(9) . . . . ?
C8 N4 C7 N2 -0.3(15) . . . . ?
C8 N4 C7 C9 -176.9(9) . . . . ?
C8 C14 C15 C16 -179.5(10) . . . . ?
C8 C14 C18 C17 179.0(11) . . . . ?
C9 C10 C11 N5 5(2) . . . . ?
C10 C9 C13 C12 0.0(16) . . . . ?
C11 N5 C12 C13 -1.0(17) . . . . ?
C12 N5 C11 C10 -2.5(18) . . . . ?
C13 C9 C10 C11 -3.2(17) . . . . ?
C14 C15 C16 N6 -1.1(18) . . . . ?
C15 C14 C18 C17 -1.7(17) . . . . ?
C16 N6 C17 C18 -1.8(19) . . . . ?
C17 N6 C16 C15 1.3(18) . . . . ?
C18 C14 C15 C16 1.3(17) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
