# Supplementary Information (SI) for Journal of Materials Chemistry A.
# 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_sq
_database_code_depnum_ccdc_archive 'CCDC 2311765'
loop_
_audit_author_name
_audit_author_address
'Pengxiang Wang'
;Nanchang University
China
;
_audit_update_record             
;
2023-12-03 deposited with the CCDC.	2024-10-28 downloaded from the CCDC.
;
_audit_creation_date             2023-04-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H24 N2 O12 S2 Zn2'
_chemical_formula_sum            'C38 H24 N2 O12 S2 Zn2'
_chemical_formula_weight         895.45
_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           15
_space_group_name_H-M_alt        'C 1 2/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'
'-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                   12.8006(8)
_cell_length_b                   14.0569(10)
_cell_length_c                   21.5985(15)
_cell_angle_alpha                90
_cell_angle_beta                 90.629(4)
_cell_angle_gamma                90
_cell_volume                     3886.1(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6804
_cell_measurement_temperature    298.30
_cell_measurement_theta_max      59.276
_cell_measurement_theta_min      3.561
_shelx_estimated_absorpt_T_max   0.872
_shelx_estimated_absorpt_T_min   0.766
_exptl_absorpt_coefficient_mu    1.407
_exptl_absorpt_correction_T_max  0.7516
_exptl_absorpt_correction_T_min  0.5550
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1585 before and 0.0765 after correction.
The Ratio of minimum to maximum transmission is 0.7384.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1816
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1043
_diffrn_reflns_av_unetI/netI     0.0850
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            21826
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.175
_diffrn_reflns_theta_min         1.886
_diffrn_ambient_temperature      298.30
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2595
_reflns_number_total             4196
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.258
_refine_diff_density_min         -0.954
_refine_diff_density_rms         0.151
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         4196
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1224
_refine_ls_R_factor_gt           0.0745
_refine_ls_restrained_S_all      1.060
_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)+(0.1044P)²+34.1820P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2123
_refine_ls_wR_factor_ref         0.2385
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C6(H6), C7(H7), C9(H9), C10(H10), C12(H12), C13(H13),
 C15(H15), C16(H16), C19(H19), C20(H20)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 1.000000 0.29948(7) 0.750000 0.0315(3) Uani 1 2 d S T P . .
Zn2 Zn 1.000000 0.08977(8) 0.750000 0.0335(3) Uani 1 2 d S T P . .
S1 S 0.49641(11) 0.18903(11) 0.48533(7) 0.0239(4) Uani 1 1 d . . . . .
O1 O 0.1136(3) 0.2768(3) 0.6863(2) 0.0289(10) Uani 1 1 d . . . . .
O2 O 0.1235(4) 0.1188(3) 0.6950(2) 0.0408(12) Uani 1 1 d . . . . .
O3 O 0.4914(3) 0.0994(3) 0.45252(19) 0.0309(10) Uani 1 1 d . . . . .
O4 O 0.4932(3) 0.2776(3) 0.45111(19) 0.0309(10) Uani 1 1 d . . . . .
O5 O 0.8900(3) 0.2696(3) 0.6845(2) 0.0295(10) Uani 1 1 d . . . . .
O6 O 0.9058(4) 0.1102(3) 0.6754(2) 0.0410(12) Uani 1 1 d . . . . .
N1 N 1.000000 0.4444(4) 0.750000 0.0220(15) Uani 1 2 d S T P . .
N2 N 1.000000 0.9462(5) 0.750000 0.0240(15) Uani 1 2 d S T P . .
C1 C 0.1503(5) 0.1968(5) 0.6730(3) 0.0294(14) Uani 1 1 d . . . . .
C2 C 0.2679(5) 0.2786(5) 0.5968(3) 0.0326(15) Uani 1 1 d . . . . .
H2 H 0.235681 0.335760 0.606731 0.039 Uiso 1 1 calc R U . . .
C3 C 0.2370(5) 0.1955(4) 0.6255(3) 0.0265(13) Uani 1 1 d . . . . .
C4 C 0.2868(6) 0.1104(5) 0.6114(3) 0.0401(18) Uani 1 1 d . . . . .
H4 H 0.266509 0.054578 0.630954 0.048 Uiso 1 1 calc R U . . .
C5 C 0.3947(5) 0.1914(4) 0.5393(3) 0.0249(13) Uani 1 1 d . . . . .
C6 C 0.3461(5) 0.2771(5) 0.5537(3) 0.0349(16) Uani 1 1 d . . . . .
H6 H 0.366467 0.332964 0.534180 0.042 Uiso 1 1 calc R U . . .
C7 C 0.3657(6) 0.1079(5) 0.5688(3) 0.0399(17) Uani 1 1 d . . . . .
H7 H 0.399273 0.050928 0.559905 0.048 Uiso 1 1 calc R U . . .
C8 C 0.6101(4) 0.1889(5) 0.5335(3) 0.0259(13) Uani 1 1 d . . . . .
C9 C 0.6477(5) 0.2756(5) 0.5561(3) 0.0317(15) Uani 1 1 d . . . . .
H9 H 0.616382 0.332713 0.544434 0.038 Uiso 1 1 calc R U . . .
C10 C 0.7322(5) 0.2744(5) 0.5960(3) 0.0322(15) Uani 1 1 d . . . . .
H10 H 0.758370 0.331741 0.611071 0.039 Uiso 1 1 calc R U . . .
C11 C 0.7796(5) 0.1895(4) 0.6145(3) 0.0264(13) Uani 1 1 d . . . . .
C12 C 0.7429(5) 0.1045(5) 0.5888(3) 0.0350(16) Uani 1 1 d . . . . .
H12 H 0.776289 0.047694 0.598819 0.042 Uiso 1 1 calc R U . . .
C13 C 0.6576(5) 0.1031(5) 0.5488(3) 0.0312(14) Uani 1 1 d . . . . .
H13 H 0.632766 0.046090 0.532532 0.037 Uiso 1 1 calc R U . . .
C14 C 0.8664(5) 0.1899(5) 0.6604(3) 0.0305(14) Uani 1 1 d . . . . .
C15 C 0.9595(7) 0.4938(5) 0.7961(4) 0.052(2) Uani 1 1 d . . . . .
H15 H 0.931636 0.460751 0.829334 0.062 Uiso 1 1 calc R U . . .
C16 C 0.9568(7) 0.5909(5) 0.7971(4) 0.054(2) Uani 1 1 d . . . . .
H16 H 0.925434 0.622132 0.830051 0.064 Uiso 1 1 calc R U . . .
C17 C 1.000000 0.6429(6) 0.750000 0.0228(18) Uani 1 2 d S T P . .
C18 C 1.000000 0.7466(5) 0.750000 0.0219(18) Uani 1 2 d S T P . .
C19 C 1.0911(7) 0.7995(5) 0.7419(5) 0.057(2) Uani 1 1 d . . . . .
H19 H 1.154554 0.768507 0.736428 0.069 Uiso 1 1 calc R U . . .
C20 C 1.0872(7) 0.8974(6) 0.7419(4) 0.056(2) Uani 1 1 d . . . . .
H20 H 1.148881 0.930950 0.735955 0.067 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 Zn2 2.9478(15) . ?
Zn1 O1 2.038(4) 1_655 ?
Zn1 O1 2.038(4) 2_656 ?
Zn1 O5 2.029(4) 2_756 ?
Zn1 O5 2.029(4) . ?
Zn1 N1 2.037(6) . ?
Zn2 O2 2.029(4) 2_656 ?
Zn2 O2 2.029(4) 1_655 ?
Zn2 O6 2.022(5) . ?
Zn2 O6 2.022(5) 2_756 ?
Zn2 N2 2.018(7) 1_545 ?
S1 O3 1.446(5) . ?
S1 O4 1.448(5) . ?
S1 C5 1.758(6) . ?
S1 C8 1.779(6) . ?
O1 C1 1.253(7) . ?
O2 C1 1.246(7) . ?
O5 C14 1.271(8) . ?
O6 C14 1.269(8) . ?
N1 C15 1.323(8) 2_756 ?
N1 C15 1.323(8) . ?
N2 C20 1.323(9) 2_756 ?
N2 C20 1.323(9) . ?
C1 C3 1.520(8) . ?
C2 H2 0.9300 . ?
C2 C3 1.382(9) . ?
C2 C6 1.375(9) . ?
C3 C4 1.391(9) . ?
C4 H4 0.9300 . ?
C4 C7 1.372(9) . ?
C5 C6 1.391(9) . ?
C5 C7 1.388(9) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.396(9) . ?
C8 C13 1.389(9) . ?
C9 H9 0.9300 . ?
C9 C10 1.376(10) . ?
C10 H10 0.9300 . ?
C10 C11 1.395(9) . ?
C11 C12 1.397(9) . ?
C11 C14 1.481(9) . ?
C12 H12 0.9300 . ?
C12 C13 1.385(10) . ?
C13 H13 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.366(10) . ?
C16 H16 0.9300 . ?
C16 C17 1.375(8) . ?
C17 C18 1.458(11) . ?
C18 C19 1.395(9) . ?
C18 C19 1.395(9) 2_756 ?
C19 H19 0.9300 . ?
C19 C20 1.378(10) . ?
C20 H20 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 Zn2 80.99(13) 2_656 . ?
O1 Zn1 Zn2 80.99(13) 1_655 . ?
O1 Zn1 O1 162.0(3) 2_656 1_655 ?
O5 Zn1 Zn2 78.06(13) . . ?
O5 Zn1 Zn2 78.06(13) 2_756 . ?
O5 Zn1 O1 89.50(17) 2_756 2_656 ?
O5 Zn1 O1 86.79(17) . 2_656 ?
O5 Zn1 O1 86.79(17) 2_756 1_655 ?
O5 Zn1 O1 89.50(17) . 1_655 ?
O5 Zn1 O5 156.1(3) . 2_756 ?
O5 Zn1 N1 101.94(13) . . ?
O5 Zn1 N1 101.94(13) 2_756 . ?
N1 Zn1 Zn2 180.0 . . ?
N1 Zn1 O1 99.01(13) . 2_656 ?
N1 Zn1 O1 99.01(13) . 1_655 ?
O2 Zn2 Zn1 78.42(13) 1_655 . ?
O2 Zn2 Zn1 78.42(14) 2_656 . ?
O2 Zn2 O2 156.8(3) 1_655 2_656 ?
O6 Zn2 Zn1 81.82(14) 2_756 . ?
O6 Zn2 Zn1 81.82(14) . . ?
O6 Zn2 O2 88.1(2) . 1_655 ?
O6 Zn2 O2 88.1(2) 2_756 2_656 ?
O6 Zn2 O2 88.6(2) . 2_656 ?
O6 Zn2 O2 88.6(2) 2_756 1_655 ?
O6 Zn2 O6 163.6(3) 2_756 . ?
N2 Zn2 Zn1 180.0 1_545 . ?
N2 Zn2 O2 101.58(13) 1_545 1_655 ?
N2 Zn2 O2 101.58(14) 1_545 2_656 ?
N2 Zn2 O6 98.18(14) 1_545 2_756 ?
N2 Zn2 O6 98.18(14) 1_545 . ?
O3 S1 O4 119.8(3) . . ?
O3 S1 C5 108.2(3) . . ?
O3 S1 C8 108.5(3) . . ?
O4 S1 C5 107.8(3) . . ?
O4 S1 C8 108.5(3) . . ?
C5 S1 C8 102.7(3) . . ?
C1 O1 Zn1 124.5(4) . 1_455 ?
C1 O2 Zn2 128.3(4) . 1_455 ?
C14 O5 Zn1 128.9(4) . . ?
C14 O6 Zn2 124.2(5) . . ?
C15 N1 Zn1 121.6(4) 2_756 . ?
C15 N1 Zn1 121.6(4) . . ?
C15 N1 C15 116.7(8) 2_756 . ?
C20 N2 Zn2 121.2(4) 2_756 1_565 ?
C20 N2 Zn2 121.2(4) . 1_565 ?
C20 N2 C20 117.6(9) 2_756 . ?
O1 C1 C3 116.4(5) . . ?
O2 C1 O1 126.7(6) . . ?
O2 C1 C3 116.9(5) . . ?
C3 C2 H2 119.8 . . ?
C6 C2 H2 119.8 . . ?
C6 C2 C3 120.3(6) . . ?
C2 C3 C1 120.4(5) . . ?
C2 C3 C4 119.6(6) . . ?
C4 C3 C1 119.9(5) . . ?
C3 C4 H4 119.6 . . ?
C7 C4 C3 120.7(6) . . ?
C7 C4 H4 119.6 . . ?
C6 C5 S1 120.0(5) . . ?
C7 C5 S1 119.5(5) . . ?
C7 C5 C6 120.5(6) . . ?
C2 C6 C5 119.6(6) . . ?
C2 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C4 C7 C5 119.2(6) . . ?
C4 C7 H7 120.4 . . ?
C5 C7 H7 120.4 . . ?
C9 C8 S1 118.7(5) . . ?
C13 C8 S1 119.6(5) . . ?
C13 C8 C9 121.7(6) . . ?
C8 C9 H9 120.9 . . ?
C10 C9 C8 118.3(6) . . ?
C10 C9 H9 120.9 . . ?
C9 C10 H10 119.1 . . ?
C9 C10 C11 121.8(6) . . ?
C11 C10 H10 119.1 . . ?
C10 C11 C12 118.4(6) . . ?
C10 C11 C14 120.6(6) . . ?
C12 C11 C14 121.0(6) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 C11 121.3(6) . . ?
C13 C12 H12 119.4 . . ?
C8 C13 H13 120.8 . . ?
C12 C13 C8 118.5(6) . . ?
C12 C13 H13 120.8 . . ?
O5 C14 C11 116.7(6) . . ?
O6 C14 O5 125.6(6) . . ?
O6 C14 C11 117.5(6) . . ?
N1 C15 H15 118.4 . . ?
N1 C15 C16 123.2(6) . . ?
C16 C15 H15 118.4 . . ?
C15 C16 H16 119.7 . . ?
C15 C16 C17 120.6(6) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 C16 115.7(8) . 2_756 ?
C16 C17 C18 122.1(4) . . ?
C16 C17 C18 122.1(4) 2_756 . ?
C19 C18 C17 122.1(4) . . ?
C19 C18 C17 122.1(4) 2_756 . ?
C19 C18 C19 115.7(8) . 2_756 ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.1(7) . . ?
C20 C19 H19 120.0 . . ?
N2 C20 C19 123.3(8) . . ?
N2 C20 H20 118.3 . . ?
C19 C20 H20 118.3 . . ?

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 C1 O2 1.3(10) 1_455 . . . ?
Zn1 O1 C1 C3 -178.2(4) 1_455 . . . ?
Zn1 O5 C14 O6 3.5(10) . . . . ?
Zn1 O5 C14 C11 178.2(4) . . . . ?
Zn1 N1 C15 C16 -179.0(7) . . . . ?
Zn2 O2 C1 O1 9.3(11) 1_455 . . . ?
Zn2 O2 C1 C3 -171.2(4) 1_455 . . . ?
Zn2 O6 C14 O5 9.4(9) . . . . ?
Zn2 O6 C14 C11 -165.3(4) . . . . ?
Zn2 N2 C20 C19 179.7(7) 1_565 . . . ?
S1 C5 C6 C2 -178.8(5) . . . . ?
S1 C5 C7 C4 179.4(6) . . . . ?
S1 C8 C9 C10 176.5(5) . . . . ?
S1 C8 C13 C12 -176.8(5) . . . . ?
O1 C1 C3 C2 -3.4(10) . . . . ?
O1 C1 C3 C4 175.6(7) . . . . ?
O2 C1 C3 C2 177.1(7) . . . . ?
O2 C1 C3 C4 -4.0(10) . . . . ?
O3 S1 C5 C6 -146.9(5) . . . . ?
O3 S1 C5 C7 35.2(6) . . . . ?
O3 S1 C8 C9 162.2(5) . . . . ?
O3 S1 C8 C13 -19.2(6) . . . . ?
O4 S1 C5 C6 -15.9(6) . . . . ?
O4 S1 C5 C7 166.1(5) . . . . ?
O4 S1 C8 C9 30.5(6) . . . . ?
O4 S1 C8 C13 -150.9(5) . . . . ?
N1 C15 C16 C17 -2.1(15) . . . . ?
C1 C3 C4 C7 -179.6(7) . . . . ?
C2 C3 C4 C7 -0.7(12) . . . . ?
C3 C2 C6 C5 -0.5(11) . . . . ?
C3 C4 C7 C5 -0.7(12) . . . . ?
C5 S1 C8 C9 -83.4(5) . . . . ?
C5 S1 C8 C13 95.1(5) . . . . ?
C6 C2 C3 C1 -179.8(6) . . . . ?
C6 C2 C3 C4 1.3(11) . . . . ?
C6 C5 C7 C4 1.5(11) . . . . ?
C7 C5 C6 C2 -0.9(11) . . . . ?
C8 S1 C5 C6 98.6(6) . . . . ?
C8 S1 C5 C7 -79.4(6) . . . . ?
C8 C9 C10 C11 -0.6(10) . . . . ?
C9 C8 C13 C12 1.7(9) . . . . ?
C9 C10 C11 C12 3.4(10) . . . . ?
C9 C10 C11 C14 -176.3(6) . . . . ?
C10 C11 C12 C13 -3.7(10) . . . . ?
C10 C11 C14 O5 4.4(9) . . . . ?
C10 C11 C14 O6 179.7(6) . . . . ?
C11 C12 C13 C8 1.3(10) . . . . ?
C12 C11 C14 O5 -175.3(6) . . . . ?
C12 C11 C14 O6 -0.1(9) . . . . ?
C13 C8 C9 C10 -2.0(9) . . . . ?
C14 C11 C12 C13 176.0(6) . . . . ?
C15 N1 C15 C16 1.0(7) 2_756 . . . ?
C15 C16 C17 C16 1.0(7) . . . 2_756 ?
C15 C16 C17 C18 -179.0(7) . . . . ?
C16 C17 C18 C19 -52.5(7) . . . 2_756 ?
C16 C17 C18 C19 -52.5(7) 2_756 . . . ?
C16 C17 C18 C19 127.5(7) 2_756 . . 2_756 ?
C16 C17 C18 C19 127.5(7) . . . . ?
C17 C18 C19 C20 179.7(7) . . . . ?
C18 C19 C20 N2 0.7(15) . . . . ?
C19 C18 C19 C20 -0.3(7) 2_756 . . . ?
C20 N2 C20 C19 -0.3(7) 2_756 . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
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
_platon_squeeze_void_content
1 0.000 0.000 0.000 104 22 ' '
2 0.000 0.000 0.500 104 22 ' '
3 0.500 0.500 0.500 104 22 ' '
4 0.500 0.500 1.000 104 22 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_nc-5_sq
_database_code_depnum_ccdc_archive 'CCDC 2311766'
loop_
_audit_author_name
_audit_author_address
'Pengxiang Wang'
;Nanchang University
China
;
_audit_update_record             
;
2023-12-03 deposited with the CCDC.	2024-10-28 downloaded from the CCDC.
;
_audit_creation_date             2023-08-05
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H26 N2 O12 S2 Zn2, 1[C3H7NO], 1[CH4O]'
_chemical_formula_sum            'C40 H26 N2 O12 S2 Zn2'
_chemical_formula_weight         921.49
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.1271(2)
_cell_length_b                   22.1251(3)
_cell_length_c                   12.5264(2)
_cell_angle_alpha                90
_cell_angle_beta                 105.9380(10)
_cell_angle_gamma                90
_cell_volume                     4297.78(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16593
_cell_measurement_theta_min      2.8530
_cell_measurement_theta_max      74.2400
_cell_measurement_temperature    293(2)
_shelx_estimated_absorpt_T_max   0.695
_shelx_estimated_absorpt_T_min   0.663
_exptl_absorpt_coefficient_mu    2.804
_exptl_absorpt_correction_T_min  0.72803
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.122a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_unetI/netI     0.0468
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            33603
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.463
_diffrn_reflns_theta_min         2.849
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6392
_reflns_number_total             8418
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.286
_refine_diff_density_min         -0.792
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         8418
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0510
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0614P)²+8.8765P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1294
_refine_ls_wR_factor_ref         0.1391
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C9(H9), C11(H11), C14(H14), C15(H15), C17(H17),
 C19(H19), C21(H21), C23(H23), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29),
  C31(H31), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37),
 C38(H38), C39(H39), C40(H40)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.40018(3) 0.51081(2) 0.26235(3) 0.01462(12) Uani 1 1 d . . . . .
Zn2 Zn 1.21265(3) 0.48910(2) 0.19600(4) 0.01459(12) Uani 1 1 d . . . . .
S1 S 0.24284(6) 0.76231(4) 0.70351(7) 0.0244(2) Uani 1 1 d . . . . .
S2 S 0.37111(6) 0.23798(4) 0.75321(7) 0.01898(19) Uani 1 1 d . . . . .
O1 O 0.38162(15) 0.57719(11) 0.3648(2) 0.0211(5) Uani 1 1 d . . . . .
O2 O 0.24011(16) 0.55696(11) 0.3125(2) 0.0233(5) Uani 1 1 d . . . . .
O3 O 0.3128(2) 0.80468(11) 0.7314(2) 0.0325(7) Uani 1 1 d . . . . .
O4 O 0.15465(19) 0.78369(13) 0.6719(2) 0.0336(7) Uani 1 1 d . . . . .
O5 O 0.36021(15) 0.56691(11) 1.1286(2) 0.0209(5) Uani 1 1 d . . . . .
O6 O 0.21657(15) 0.55400(11) 1.0819(2) 0.0210(5) Uani 1 1 d . . . . .
O7 O 0.39255(15) 0.44958(11) 0.3790(2) 0.0205(5) Uani 1 1 d . . . . .
O8 O 0.25148(15) 0.42889(11) 0.32249(19) 0.0196(5) Uani 1 1 d . . . . .
O9 O 0.45929(16) 0.21707(12) 0.7878(2) 0.0258(6) Uani 1 1 d . . . . .
O10 O 0.30155(17) 0.19497(11) 0.7233(2) 0.0253(6) Uani 1 1 d . . . . .
O11 O 0.37085(16) 0.44015(11) 1.1486(2) 0.0236(5) Uani 1 1 d . . . . .
O12 O 0.22833(16) 0.42437(11) 1.0872(2) 0.0225(5) Uani 1 1 d . . . . .
N1 N 0.52673(18) 0.50719(13) 0.2685(2) 0.0184(6) Uani 1 1 d . . . . .
N2 N 1.08444(18) 0.48949(13) 0.1821(2) 0.0203(6) Uani 1 1 d . . . . .
C1 C 0.3526(2) 0.28528(15) 0.8577(3) 0.0179(7) Uani 1 1 d . . . . .
C2 C 1.0328(3) 0.5317(3) 0.1251(5) 0.0542(15) Uani 1 1 d . . . . .
H2 H 1.055911 0.559932 0.086168 0.065 Uiso 1 1 calc R U . . .
C3 C 0.3454(2) 0.64728(17) 0.9530(3) 0.0244(8) Uani 1 1 d . . . . .
H3 H 0.399943 0.632525 0.988946 0.029 Uiso 1 1 calc R U . . .
C4 C 0.3385(2) 0.37409(15) 0.4745(3) 0.0169(7) Uani 1 1 d . . . . .
C5 C 0.1826(2) 0.69118(17) 0.8454(3) 0.0250(8) Uani 1 1 d . . . . .
H5 H 0.128069 0.705748 0.809004 0.030 Uiso 1 1 calc R U . . .
C6 C 0.3216(2) 0.36659(15) 1.0102(3) 0.0182(7) Uani 1 1 d . . . . .
C7 C 0.9116(2) 0.49699(18) 0.1808(3) 0.0280(8) Uani 1 1 d . . . . .
C8 C 0.3268(2) 0.42099(15) 0.3847(3) 0.0173(7) Uani 1 1 d . . . . .
C9 C 0.9470(3) 0.5361(3) 0.1203(5) 0.0583(17) Uani 1 1 d . . . . .
H9 H 0.912851 0.565521 0.076252 0.070 Uiso 1 1 calc R U . . .
C10 C 0.3602(2) 0.28917(15) 0.6413(3) 0.0174(7) Uani 1 1 d . . . . .
C11 C 0.2680(2) 0.34015(17) 0.4848(3) 0.0217(7) Uani 1 1 d . . . . .
H11 H 0.213944 0.346102 0.435264 0.026 Uiso 1 1 calc R U . . .
C12 C 0.2890(2) 0.63320(15) 0.4451(3) 0.0191(7) Uani 1 1 d . . . . .
C13 C 0.6957(2) 0.49006(19) 0.2565(3) 0.0302(9) Uani 1 1 d . . . . .
C14 C 0.4197(2) 0.36471(16) 0.5482(3) 0.0197(7) Uani 1 1 d . . . . .
H14 H 0.466559 0.387205 0.540928 0.024 Uiso 1 1 calc R U . . .
C15 C 0.8210(2) 0.50380(19) 0.1807(4) 0.0299(9) Uani 1 1 d . . . . .
H15 H 0.786096 0.526954 0.123949 0.036 Uiso 1 1 calc R U . . .
C16 C 0.3052(2) 0.58580(15) 0.3669(3) 0.0186(7) Uani 1 1 d . . . . .
C17 C 0.9623(3) 0.4508(2) 0.2318(5) 0.0482(13) Uani 1 1 d . . . . .
H17 H 0.939663 0.420754 0.267472 0.058 Uiso 1 1 calc R U . . .
C18 C 0.2742(2) 0.62647(15) 0.9839(3) 0.0173(7) Uani 1 1 d . . . . .
C19 C 0.6332(3) 0.5120(3) 0.1689(5) 0.0644(19) Uani 1 1 d . . . . .
H19 H 0.646200 0.521795 0.103137 0.077 Uiso 1 1 calc R U . . .
C20 C 0.2547(2) 0.71107(16) 0.8162(3) 0.0211(7) Uani 1 1 d . . . . .
C21 C 0.1932(2) 0.64913(17) 0.9300(3) 0.0234(8) Uani 1 1 d . . . . .
H21 H 0.145301 0.635839 0.951080 0.028 Uiso 1 1 calc R U . . .
C22 C 0.2843(2) 0.57912(15) 1.0723(3) 0.0177(7) Uani 1 1 d . . . . .
C23 C 0.3365(2) 0.68955(17) 0.8696(3) 0.0263(8) Uani 1 1 d . . . . .
H23 H 0.384500 0.703426 0.849463 0.032 Uiso 1 1 calc R U . . .
C24 C 0.3060(2) 0.41372(15) 1.0890(3) 0.0190(7) Uani 1 1 d . . . . .
C25 C 0.3566(2) 0.66597(17) 0.5128(3) 0.0246(8) Uani 1 1 d . . . . .
H25 H 0.412287 0.660303 0.506858 0.030 Uiso 1 1 calc R U . . .
C26 C 0.4217(2) 0.30917(16) 0.9384(3) 0.0210(7) Uani 1 1 d . . . . .
H26 H 0.477814 0.297925 0.941404 0.025 Uiso 1 1 calc R U . . .
C27 C 0.3419(3) 0.70725(17) 0.5895(3) 0.0276(8) Uani 1 1 d . . . . .
H27 H 0.387164 0.729355 0.634639 0.033 Uiso 1 1 calc R U . . .
C28 C 0.4310(2) 0.32218(15) 0.6320(3) 0.0198(7) Uani 1 1 d . . . . .
H28 H 0.485113 0.315845 0.681127 0.024 Uiso 1 1 calc R U . . .
C29 C 0.2532(2) 0.34080(16) 0.9308(3) 0.0220(7) Uani 1 1 d . . . . .
H29 H 0.196903 0.350904 0.929250 0.026 Uiso 1 1 calc R U . . .
C30 C 0.2588(2) 0.71468(15) 0.5973(3) 0.0209(7) Uani 1 1 d . . . . .
C31 C 0.7845(3) 0.4806(2) 0.2524(4) 0.0396(11) Uani 1 1 d . . . . .
H31 H 0.818534 0.455450 0.306496 0.048 Uiso 1 1 calc R U . . .
C32 C 0.2785(2) 0.29782(16) 0.5683(3) 0.0216(7) Uani 1 1 d . . . . .
H32 H 0.231675 0.275355 0.575924 0.026 Uiso 1 1 calc R U . . .
C33 C 1.0482(3) 0.4483(2) 0.2308(4) 0.0454(13) Uani 1 1 d . . . . .
H33 H 1.081657 0.416111 0.266230 0.054 Uiso 1 1 calc R U . . .
C34 C 0.1898(2) 0.68320(18) 0.5299(3) 0.0266(8) Uani 1 1 d . . . . .
H34 H 0.134177 0.689008 0.535980 0.032 Uiso 1 1 calc R U . . .
C35 C 0.5874(3) 0.4885(3) 0.3545(4) 0.0506(14) Uani 1 1 d . . . . .
H35 H 0.573329 0.481240 0.420559 0.061 Uiso 1 1 calc R U . . .
C36 C 0.4061(2) 0.35002(16) 1.0147(3) 0.0219(7) Uani 1 1 d . . . . .
H36 H 0.451956 0.366392 1.069026 0.026 Uiso 1 1 calc R U . . .
C37 C 0.5503(3) 0.5198(3) 0.1777(5) 0.0624(18) Uani 1 1 d . . . . .
H37 H 0.508765 0.534777 0.116416 0.075 Uiso 1 1 calc R U . . .
C38 C 0.2680(2) 0.30021(17) 0.8541(3) 0.0237(8) Uani 1 1 d . . . . .
H38 H 0.222105 0.283141 0.800792 0.028 Uiso 1 1 calc R U . . .
C39 C 0.6719(3) 0.4789(3) 0.3519(5) 0.078(2) Uani 1 1 d . . . . .
H39 H 0.712535 0.464835 0.414960 0.094 Uiso 1 1 calc R U . . .
C40 C 0.2057(2) 0.64281(17) 0.4531(3) 0.0241(8) Uani 1 1 d . . . . .
H40 H 0.159982 0.621868 0.406229 0.029 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 Zn2 2.9476(6) 1_455 ?
Zn1 O1 2.026(2) . ?
Zn1 O5 2.042(2) 1_554 ?
Zn1 O7 2.021(2) . ?
Zn1 O11 2.081(2) 1_554 ?
Zn1 N1 2.022(3) . ?
Zn2 O2 2.056(2) 1_655 ?
Zn2 O6 2.039(2) 1_654 ?
Zn2 O8 2.033(2) 1_655 ?
Zn2 O12 2.040(2) 1_654 ?
Zn2 N2 2.027(3) . ?
S1 O3 1.435(3) . ?
S1 O4 1.447(3) . ?
S1 C20 1.780(3) . ?
S1 C30 1.771(3) . ?
S2 O9 1.444(3) . ?
S2 O10 1.440(3) . ?
S2 C1 1.764(3) . ?
S2 C10 1.773(3) . ?
O1 C16 1.254(4) . ?
O2 C16 1.258(4) . ?
O5 C22 1.263(4) . ?
O6 C22 1.260(4) . ?
O7 C8 1.254(4) . ?
O8 C8 1.262(4) . ?
O11 C24 1.251(4) . ?
O12 C24 1.269(4) . ?
N1 C35 1.308(5) . ?
N1 C37 1.325(5) . ?
N2 C2 1.323(5) . ?
N2 C33 1.319(5) . ?
C1 C26 1.387(5) . ?
C1 C38 1.392(5) . ?
C2 H2 0.9300 . ?
C2 C9 1.373(6) . ?
C3 H3 0.9300 . ?
C3 C18 1.388(5) . ?
C3 C23 1.380(5) . ?
C4 C8 1.503(5) . ?
C4 C11 1.398(5) . ?
C4 C14 1.395(5) . ?
C5 H5 0.9300 . ?
C5 C20 1.383(5) . ?
C5 C21 1.385(5) . ?
C6 C24 1.504(5) . ?
C6 C29 1.389(5) . ?
C6 C36 1.396(5) . ?
C7 C9 1.373(6) . ?
C7 C15 1.469(5) . ?
C7 C17 1.354(6) . ?
C9 H9 0.9300 . ?
C10 C28 1.387(5) . ?
C10 C32 1.396(5) . ?
C11 H11 0.9300 . ?
C11 C32 1.380(5) . ?
C12 C16 1.506(5) . ?
C12 C25 1.387(5) . ?
C12 C40 1.390(5) . ?
C13 C19 1.360(6) . ?
C13 C31 1.462(5) . ?
C13 C39 1.375(6) . ?
C14 H14 0.9300 . ?
C14 C28 1.384(5) . ?
C15 H15 0.9300 . ?
C15 C31 1.307(6) . ?
C17 H17 0.9300 . ?
C17 C33 1.389(6) . ?
C18 C21 1.389(5) . ?
C18 C22 1.500(5) . ?
C19 H19 0.9300 . ?
C19 C37 1.382(6) . ?
C20 C23 1.389(5) . ?
C21 H21 0.9300 . ?
C23 H23 0.9300 . ?
C25 H25 0.9300 . ?
C25 C27 1.393(5) . ?
C26 H26 0.9300 . ?
C26 C36 1.388(5) . ?
C27 H27 0.9300 . ?
C27 C30 1.379(5) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C29 C38 1.383(5) . ?
C30 C34 1.386(5) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C34 C40 1.388(5) . ?
C35 H35 0.9300 . ?
C35 C39 1.388(6) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C40 H40 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 Zn2 88.75(7) . 1_455 ?
O1 Zn1 O5 90.63(10) . 1_554 ?
O1 Zn1 O11 158.95(10) . 1_554 ?
O5 Zn1 Zn2 78.43(7) 1_554 1_455 ?
O5 Zn1 O11 86.19(10) 1_554 1_554 ?
O7 Zn1 Zn2 80.40(7) . 1_455 ?
O7 Zn1 O1 88.79(10) . . ?
O7 Zn1 O5 158.82(10) . 1_554 ?
O7 Zn1 O11 86.79(10) . 1_554 ?
O7 Zn1 N1 101.94(11) . . ?
O11 Zn1 Zn2 70.23(7) 1_554 1_455 ?
N1 Zn1 Zn2 161.95(8) . 1_455 ?
N1 Zn1 O1 109.12(11) . . ?
N1 Zn1 O5 98.24(11) . 1_554 ?
N1 Zn1 O11 91.93(11) . 1_554 ?
O2 Zn2 Zn1 71.12(7) 1_655 1_655 ?
O6 Zn2 Zn1 81.72(7) 1_654 1_655 ?
O6 Zn2 O2 86.64(10) 1_654 1_655 ?
O6 Zn2 O12 89.58(10) 1_654 1_654 ?
O8 Zn2 Zn1 79.30(7) 1_655 1_655 ?
O8 Zn2 O2 87.99(10) 1_655 1_655 ?
O8 Zn2 O6 161.00(10) 1_655 1_654 ?
O8 Zn2 O12 89.57(10) 1_655 1_654 ?
O12 Zn2 Zn1 89.83(7) 1_654 1_655 ?
O12 Zn2 O2 160.91(10) 1_654 1_655 ?
N2 Zn2 Zn1 165.26(9) . 1_655 ?
N2 Zn2 O2 94.23(11) . 1_655 ?
N2 Zn2 O6 99.44(11) . 1_654 ?
N2 Zn2 O8 99.11(11) . 1_655 ?
N2 Zn2 O12 104.85(11) . 1_654 ?
O3 S1 O4 120.10(17) . . ?
O3 S1 C20 108.48(17) . . ?
O3 S1 C30 107.74(17) . . ?
O4 S1 C20 108.00(17) . . ?
O4 S1 C30 108.87(17) . . ?
C30 S1 C20 102.19(16) . . ?
O9 S2 C1 108.71(16) . . ?
O9 S2 C10 108.50(16) . . ?
O10 S2 O9 119.93(16) . . ?
O10 S2 C1 107.86(16) . . ?
O10 S2 C10 108.40(16) . . ?
C1 S2 C10 101.96(16) . . ?
C16 O1 Zn1 116.1(2) . . ?
C16 O2 Zn2 137.8(2) . 1_455 ?
C22 O5 Zn1 128.8(2) . 1_556 ?
C22 O6 Zn2 124.9(2) . 1_456 ?
C8 O7 Zn1 126.9(2) . . ?
C8 O8 Zn2 127.6(2) . 1_455 ?
C24 O11 Zn1 139.1(2) . 1_556 ?
C24 O12 Zn2 114.9(2) . 1_456 ?
C35 N1 Zn1 124.3(3) . . ?
C35 N1 C37 116.6(4) . . ?
C37 N1 Zn1 118.9(3) . . ?
C2 N2 Zn2 121.7(3) . . ?
C33 N2 Zn2 121.9(3) . . ?
C33 N2 C2 116.4(3) . . ?
C26 C1 S2 120.1(3) . . ?
C26 C1 C38 121.1(3) . . ?
C38 C1 S2 118.7(3) . . ?
N2 C2 H2 118.3 . . ?
N2 C2 C9 123.4(4) . . ?
C9 C2 H2 118.3 . . ?
C18 C3 H3 119.5 . . ?
C23 C3 H3 119.5 . . ?
C23 C3 C18 120.9(3) . . ?
C11 C4 C8 120.1(3) . . ?
C14 C4 C8 120.0(3) . . ?
C14 C4 C11 119.9(3) . . ?
C20 C5 H5 120.7 . . ?
C20 C5 C21 118.7(3) . . ?
C21 C5 H5 120.7 . . ?
C29 C6 C24 120.7(3) . . ?
C29 C6 C36 119.7(3) . . ?
C36 C6 C24 119.5(3) . . ?
C9 C7 C15 119.9(4) . . ?
C17 C7 C9 116.6(4) . . ?
C17 C7 C15 123.3(4) . . ?
O7 C8 O8 125.5(3) . . ?
O7 C8 C4 117.2(3) . . ?
O8 C8 C4 117.3(3) . . ?
C2 C9 C7 119.9(4) . . ?
C2 C9 H9 120.0 . . ?
C7 C9 H9 120.0 . . ?
C28 C10 S2 119.9(3) . . ?
C28 C10 C32 121.6(3) . . ?
C32 C10 S2 118.4(3) . . ?
C4 C11 H11 119.9 . . ?
C32 C11 C4 120.1(3) . . ?
C32 C11 H11 119.9 . . ?
C25 C12 C16 120.9(3) . . ?
C25 C12 C40 119.3(3) . . ?
C40 C12 C16 119.8(3) . . ?
C19 C13 C31 122.7(4) . . ?
C19 C13 C39 116.3(4) . . ?
C39 C13 C31 120.9(4) . . ?
C4 C14 H14 119.8 . . ?
C28 C14 C4 120.5(3) . . ?
C28 C14 H14 119.8 . . ?
C7 C15 H15 116.7 . . ?
C31 C15 C7 126.5(4) . . ?
C31 C15 H15 116.7 . . ?
O1 C16 O2 126.2(3) . . ?
O1 C16 C12 117.8(3) . . ?
O2 C16 C12 115.9(3) . . ?
C7 C17 H17 120.0 . . ?
C7 C17 C33 120.0(4) . . ?
C33 C17 H17 120.0 . . ?
C3 C18 C21 119.0(3) . . ?
C3 C18 C22 120.5(3) . . ?
C21 C18 C22 120.5(3) . . ?
C13 C19 H19 120.0 . . ?
C13 C19 C37 120.0(4) . . ?
C37 C19 H19 120.0 . . ?
C5 C20 S1 119.8(3) . . ?
C5 C20 C23 121.3(3) . . ?
C23 C20 S1 118.8(3) . . ?
C5 C21 C18 121.1(3) . . ?
C5 C21 H21 119.4 . . ?
C18 C21 H21 119.4 . . ?
O5 C22 C18 117.0(3) . . ?
O6 C22 O5 125.8(3) . . ?
O6 C22 C18 117.2(3) . . ?
C3 C23 C20 119.0(3) . . ?
C3 C23 H23 120.5 . . ?
C20 C23 H23 120.5 . . ?
O11 C24 O12 125.7(3) . . ?
O11 C24 C6 116.9(3) . . ?
O12 C24 C6 117.4(3) . . ?
C12 C25 H25 119.7 . . ?
C12 C25 C27 120.7(3) . . ?
C27 C25 H25 119.7 . . ?
C1 C26 H26 120.3 . . ?
C1 C26 C36 119.3(3) . . ?
C36 C26 H26 120.3 . . ?
C25 C27 H27 120.7 . . ?
C30 C27 C25 118.6(4) . . ?
C30 C27 H27 120.7 . . ?
C10 C28 H28 120.6 . . ?
C14 C28 C10 118.8(3) . . ?
C14 C28 H28 120.6 . . ?
C6 C29 H29 119.7 . . ?
C38 C29 C6 120.6(3) . . ?
C38 C29 H29 119.7 . . ?
C27 C30 S1 117.9(3) . . ?
C27 C30 C34 122.0(3) . . ?
C34 C30 S1 119.9(3) . . ?
C13 C31 H31 116.6 . . ?
C15 C31 C13 126.7(4) . . ?
C15 C31 H31 116.6 . . ?
C10 C32 H32 120.4 . . ?
C11 C32 C10 119.1(3) . . ?
C11 C32 H32 120.4 . . ?
N2 C33 C17 123.1(4) . . ?
N2 C33 H33 118.4 . . ?
C17 C33 H33 118.4 . . ?
C30 C34 H34 120.8 . . ?
C30 C34 C40 118.4(3) . . ?
C40 C34 H34 120.8 . . ?
N1 C35 H35 118.4 . . ?
N1 C35 C39 123.1(4) . . ?
C39 C35 H35 118.4 . . ?
C6 C36 H36 119.9 . . ?
C26 C36 C6 120.1(3) . . ?
C26 C36 H36 119.9 . . ?
N1 C37 C19 123.6(5) . . ?
N1 C37 H37 118.2 . . ?
C19 C37 H37 118.2 . . ?
C1 C38 H38 120.5 . . ?
C29 C38 C1 119.1(3) . . ?
C29 C38 H38 120.5 . . ?
C13 C39 C35 120.2(4) . . ?
C13 C39 H39 119.9 . . ?
C35 C39 H39 119.9 . . ?
C12 C40 H40 119.5 . . ?
C34 C40 C12 120.9(3) . . ?
C34 C40 H40 119.5 . . ?

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 C16 O2 0.7(5) . . . . ?
Zn1 O1 C16 C12 177.8(2) . . . . ?
Zn1 O5 C22 O6 -7.1(5) 1_556 . . . ?
Zn1 O5 C22 C18 174.8(2) 1_556 . . . ?
Zn1 O7 C8 O8 -5.7(5) . . . . ?
Zn1 O7 C8 C4 175.4(2) . . . . ?
Zn1 O11 C24 O12 -3.7(6) 1_556 . . . ?
Zn1 O11 C24 C6 174.2(2) 1_556 . . . ?
Zn1 N1 C35 C39 171.3(5) . . . . ?
Zn1 N1 C37 C19 -172.2(5) . . . . ?
Zn2 O2 C16 O1 -2.8(6) 1_455 . . . ?
Zn2 O2 C16 C12 -180.0(2) 1_455 . . . ?
Zn2 O6 C22 O5 2.6(5) 1_456 . . . ?
Zn2 O6 C22 C18 -179.4(2) 1_456 . . . ?
Zn2 O8 C8 O7 -0.2(5) 1_455 . . . ?
Zn2 O8 C8 C4 178.7(2) 1_455 . . . ?
Zn2 O12 C24 O11 -1.8(4) 1_456 . . . ?
Zn2 O12 C24 C6 -179.7(2) 1_456 . . . ?
Zn2 N2 C2 C9 -175.1(5) . . . . ?
Zn2 N2 C33 C17 173.5(4) . . . . ?
S1 C20 C23 C3 -176.5(3) . . . . ?
S1 C30 C34 C40 -175.2(3) . . . . ?
S2 C1 C26 C36 175.0(3) . . . . ?
S2 C1 C38 C29 -175.3(3) . . . . ?
S2 C10 C28 C14 -175.8(3) . . . . ?
S2 C10 C32 C11 176.2(3) . . . . ?
O3 S1 C20 C5 142.0(3) . . . . ?
O3 S1 C20 C23 -41.2(3) . . . . ?
O3 S1 C30 C27 25.1(3) . . . . ?
O3 S1 C30 C34 -159.1(3) . . . . ?
O4 S1 C20 C5 10.3(4) . . . . ?
O4 S1 C20 C23 -172.9(3) . . . . ?
O4 S1 C30 C27 156.9(3) . . . . ?
O4 S1 C30 C34 -27.4(3) . . . . ?
O9 S2 C1 C26 16.7(3) . . . . ?
O9 S2 C1 C38 -166.3(3) . . . . ?
O9 S2 C10 C28 -27.5(3) . . . . ?
O9 S2 C10 C32 156.4(3) . . . . ?
O10 S2 C1 C26 148.2(3) . . . . ?
O10 S2 C1 C38 -34.8(3) . . . . ?
O10 S2 C10 C28 -159.2(3) . . . . ?
O10 S2 C10 C32 24.7(3) . . . . ?
N1 C35 C39 C13 1.2(11) . . . . ?
N2 C2 C9 C7 3.0(10) . . . . ?
C1 S2 C10 C28 87.2(3) . . . . ?
C1 S2 C10 C32 -88.9(3) . . . . ?
C1 C26 C36 C6 0.2(5) . . . . ?
C2 N2 C33 C17 -5.4(8) . . . . ?
C3 C18 C21 C5 0.9(5) . . . . ?
C3 C18 C22 O5 11.4(5) . . . . ?
C3 C18 C22 O6 -166.9(3) . . . . ?
C4 C11 C32 C10 -0.5(5) . . . . ?
C4 C14 C28 C10 -0.1(5) . . . . ?
C5 C20 C23 C3 0.3(6) . . . . ?
C6 C29 C38 C1 0.3(6) . . . . ?
C7 C15 C31 C13 176.2(4) . . . . ?
C7 C17 C33 N2 0.2(9) . . . . ?
C8 C4 C11 C32 -178.9(3) . . . . ?
C8 C4 C14 C28 179.2(3) . . . . ?
C9 C7 C15 C31 -162.4(5) . . . . ?
C9 C7 C17 C33 6.5(8) . . . . ?
C10 S2 C1 C26 -97.8(3) . . . . ?
C10 S2 C1 C38 79.2(3) . . . . ?
C11 C4 C8 O7 -179.4(3) . . . . ?
C11 C4 C8 O8 1.6(5) . . . . ?
C11 C4 C14 C28 -0.3(5) . . . . ?
C12 C25 C27 C30 0.3(6) . . . . ?
C13 C19 C37 N1 0.2(11) . . . . ?
C14 C4 C8 O7 1.1(5) . . . . ?
C14 C4 C8 O8 -177.9(3) . . . . ?
C14 C4 C11 C32 0.6(5) . . . . ?
C15 C7 C9 C2 176.6(5) . . . . ?
C15 C7 C17 C33 -178.2(5) . . . . ?
C16 C12 C25 C27 -176.3(3) . . . . ?
C16 C12 C40 C34 175.5(3) . . . . ?
C17 C7 C9 C2 -8.0(9) . . . . ?
C17 C7 C15 C31 22.5(8) . . . . ?
C18 C3 C23 C20 -0.2(6) . . . . ?
C19 C13 C31 C15 17.5(9) . . . . ?
C19 C13 C39 C35 1.7(10) . . . . ?
C20 S1 C30 C27 -89.1(3) . . . . ?
C20 S1 C30 C34 86.7(3) . . . . ?
C20 C5 C21 C18 -0.9(6) . . . . ?
C21 C5 C20 S1 177.0(3) . . . . ?
C21 C5 C20 C23 0.2(6) . . . . ?
C21 C18 C22 O5 -170.2(3) . . . . ?
C21 C18 C22 O6 11.6(5) . . . . ?
C22 C18 C21 C5 -177.6(3) . . . . ?
C23 C3 C18 C21 -0.4(6) . . . . ?
C23 C3 C18 C22 178.1(3) . . . . ?
C24 C6 C29 C38 176.0(3) . . . . ?
C24 C6 C36 C26 -176.3(3) . . . . ?
C25 C12 C16 O1 -0.2(5) . . . . ?
C25 C12 C16 O2 177.2(3) . . . . ?
C25 C12 C40 C34 -2.0(6) . . . . ?
C25 C27 C30 S1 174.5(3) . . . . ?
C25 C27 C30 C34 -1.2(6) . . . . ?
C26 C1 C38 C29 1.7(5) . . . . ?
C27 C30 C34 C40 0.4(6) . . . . ?
C28 C10 C32 C11 0.1(5) . . . . ?
C29 C6 C24 O11 -171.4(3) . . . . ?
C29 C6 C24 O12 6.7(5) . . . . ?
C29 C6 C36 C26 1.7(5) . . . . ?
C30 S1 C20 C5 -104.4(3) . . . . ?
C30 S1 C20 C23 72.4(3) . . . . ?
C30 C34 C40 C12 1.2(6) . . . . ?
C31 C13 C19 C37 179.8(6) . . . . ?
C31 C13 C39 C35 179.6(6) . . . . ?
C32 C10 C28 C14 0.1(5) . . . . ?
C33 N2 C2 C9 3.8(8) . . . . ?
C35 N1 C37 C19 2.6(9) . . . . ?
C36 C6 C24 O11 6.7(5) . . . . ?
C36 C6 C24 O12 -175.2(3) . . . . ?
C36 C6 C29 C38 -2.0(5) . . . . ?
C37 N1 C35 C39 -3.2(8) . . . . ?
C38 C1 C26 C36 -2.0(5) . . . . ?
C39 C13 C19 C37 -2.3(9) . . . . ?
C39 C13 C31 C15 -160.3(6) . . . . ?
C40 C12 C16 O1 -177.8(3) . . . . ?
C40 C12 C16 O2 -0.3(5) . . . . ?
C40 C12 C25 C27 1.2(6) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  
;
A solvent mask was calculated and 236 electrons were 
found in a volume of 864Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1[C3H7NO], 1[CH4O] per Asymmetric Unit 
which account for 232 electrons 
per unit cell.
;
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
_platon_squeeze_void_content
1 0.000 -0.004 -0.025 864 236 '4 C3H7NO,4 CH4O'

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
