# Electronic Supplementary Material (ESI) for Nanoscale.
# 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. 
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data_ag_hx_24r1_a
_database_code_depnum_ccdc_archive 'CCDC 2300114'
loop_
_audit_author_name
_audit_author_address
'Arvind Kumar Gupta'
;Lund University
Sweden
;
_audit_update_record             
;
2023-10-09 deposited with the CCDC.	2024-06-20 downloaded from the CCDC.
;
_audit_creation_date             2021-03-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H23 N O2 S2'
_chemical_formula_sum            'C28 H23 N O2 S2'
_chemical_formula_weight         469.59
_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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.6676(8)
_cell_length_b                   10.3090(8)
_cell_length_c                   15.1742(13)
_cell_angle_alpha                75.237(7)
_cell_angle_beta                 82.715(7)
_cell_angle_gamma                71.385(8)
_cell_volume                     1241.0(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1652
_cell_measurement_temperature    295
_cell_measurement_theta_max      21.8730
_cell_measurement_theta_min      3.6180
_shelx_estimated_absorpt_T_max   0.963
_shelx_estimated_absorpt_T_min   0.919
_exptl_absorpt_coefficient_mu    0.239
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96780
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             492
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0500
_diffrn_reflns_av_unetI/netI     0.1052
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12068
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.500
_diffrn_reflns_theta_min         3.347
_diffrn_ambient_temperature      295
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2156
_reflns_number_total             5061
_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 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_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    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.176
_refine_diff_density_min         -0.222
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     302
_refine_ls_number_reflns         5061
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1609
_refine_ls_R_factor_gt           0.0584
_refine_ls_restrained_S_all      0.981
_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)+(0.0375P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0976
_refine_ls_wR_factor_ref         0.1383
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C7(H7), C8(H8), C12(H12), C14(H14), C16(H16), C22(H22),
 C23(H23), C25(H25), C26(H26)
2.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C28(H28A,H28B,H28C)
;
_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
C1 C 0.2862(4) 1.6408(4) -0.0936(3) 0.0789(13) Uani 1 1 d . . . . .
C2 C 0.2862(5) 1.7865(4) -0.1474(3) 0.1281(19) Uani 1 1 d . . . . .
H2A H 0.266662 1.847897 -0.106478 0.192 Uiso 1 1 calc R U . . .
H2B H 0.201953 1.822145 -0.190456 0.192 Uiso 1 1 calc R U . . .
H2C H 0.390014 1.781619 -0.179524 0.192 Uiso 1 1 calc R U . . .
C3 C 0.2670(5) 1.3774(3) -0.0898(2) 0.0606(10) Uani 1 1 d . . . . .
C4 C 0.3984(4) 1.2850(3) -0.0410(2) 0.0634(10) Uani 1 1 d . . . . .
H4 H 0.496992 1.305226 -0.047713 0.076 Uiso 1 1 calc R U . . .
C5 C 0.3829(4) 1.1626(3) 0.0176(2) 0.0632(10) Uani 1 1 d . . . . .
H5 H 0.470892 1.101914 0.051200 0.076 Uiso 1 1 calc R U . . .
C6 C 0.2379(4) 1.1288(3) 0.0271(2) 0.0533(9) Uani 1 1 d . . . . .
C7 C 0.1096(4) 1.2219(3) -0.0234(2) 0.0638(10) Uani 1 1 d . . . . .
H7 H 0.012019 1.200527 -0.018955 0.077 Uiso 1 1 calc R U . . .
C8 C 0.1227(5) 1.3446(4) -0.0798(2) 0.0693(11) Uani 1 1 d . . . . .
H8 H 0.033447 1.406659 -0.111817 0.083 Uiso 1 1 calc R U . . .
C9 C 0.2191(4) 1.0044(3) 0.0901(2) 0.0583(9) Uani 1 1 d . . . . .
C10 C 0.1967(4) 0.9051(3) 0.1442(2) 0.0579(9) Uani 1 1 d . . . . .
C11 C 0.1637(4) 0.7895(3) 0.2112(2) 0.0522(9) Uani 1 1 d . . . . .
C12 C 0.0025(4) 0.7951(3) 0.2370(2) 0.0542(9) Uani 1 1 d . . . . .
H12 H -0.080461 0.872805 0.210152 0.065 Uiso 1 1 calc R U . . .
C13 C -0.0375(4) 0.6867(3) 0.3022(2) 0.0511(8) Uani 1 1 d . . . . .
C14 C 0.0914(4) 0.5728(3) 0.3422(2) 0.0544(9) Uani 1 1 d . . . . .
H14 H 0.068505 0.499595 0.386495 0.065 Uiso 1 1 calc R U . . .
C15 C 0.2525(4) 0.5673(3) 0.3168(2) 0.0506(8) Uani 1 1 d . . . . .
C16 C 0.2896(4) 0.6754(3) 0.2509(2) 0.0536(9) Uani 1 1 d . . . . .
H16 H 0.397575 0.671421 0.233518 0.064 Uiso 1 1 calc R U . . .
C17 C -0.3290(4) 0.8121(4) 0.2881(2) 0.0797(12) Uani 1 1 d . . . . .
H17A H -0.308953 0.895807 0.294043 0.120 Uiso 1 1 calc R U . . .
H17B H -0.429570 0.804989 0.320497 0.120 Uiso 1 1 calc R U . . .
H17C H -0.336077 0.816344 0.224724 0.120 Uiso 1 1 calc R U . . .
C18 C -0.2380(4) 0.5751(4) 0.3892(2) 0.0826(12) Uani 1 1 d . . . . .
H18A H -0.182930 0.489389 0.369852 0.124 Uiso 1 1 calc R U . . .
H18B H -0.353680 0.591159 0.391302 0.124 Uiso 1 1 calc R U . . .
H18C H -0.205001 0.567708 0.448747 0.124 Uiso 1 1 calc R U . . .
C19 C 0.3813(4) 0.4481(3) 0.3605(2) 0.0532(9) Uani 1 1 d . . . . .
C20 C 0.4850(4) 0.3495(3) 0.3985(2) 0.0549(9) Uani 1 1 d . . . . .
C21 C 0.6022(4) 0.2286(4) 0.4494(2) 0.0513(8) Uani 1 1 d . . . . .
C22 C 0.6811(4) 0.2422(3) 0.5186(2) 0.0602(9) Uani 1 1 d . . . . .
H22 H 0.666138 0.330792 0.528615 0.072 Uiso 1 1 calc R U . . .
C23 C 0.7820(4) 0.1250(4) 0.5731(2) 0.0658(10) Uani 1 1 d . . . . .
H23 H 0.835232 0.135220 0.619220 0.079 Uiso 1 1 calc R U . . .
C24 C 0.8042(4) -0.0070(4) 0.5594(2) 0.0598(10) Uani 1 1 d . . . . .
C25 C 0.7309(4) -0.0195(4) 0.4884(3) 0.0754(11) Uani 1 1 d . . . . .
H25 H 0.749138 -0.107791 0.477035 0.091 Uiso 1 1 calc R U . . .
C26 C 0.6306(4) 0.0973(4) 0.4337(2) 0.0705(10) Uani 1 1 d . . . . .
H26 H 0.581674 0.087011 0.385776 0.085 Uiso 1 1 calc R U . . .
C27 C 0.7661(5) -0.1859(4) 0.7224(2) 0.0662(10) Uani 1 1 d . . . . .
C28 C 0.8265(4) -0.3171(3) 0.7946(2) 0.0831(12) Uani 1 1 d . . . . .
H28A H 0.869362 -0.295486 0.842601 0.125 Uiso 1 1 calc R U . . .
H28B H 0.910790 -0.385010 0.768559 0.125 Uiso 1 1 calc R U . . .
H28C H 0.738104 -0.354946 0.819058 0.125 Uiso 1 1 calc R U . . .
N1 N -0.1968(3) 0.6905(3) 0.3256(2) 0.0755(9) Uani 1 1 d . . . . .
O1 O 0.2833(4) 1.6033(3) -0.0122(2) 0.1026(10) Uani 1 1 d . . . . .
O2 O 0.6305(3) -0.1071(3) 0.72184(16) 0.0818(8) Uani 1 1 d . . . . .
S1 S 0.28520(13) 1.53190(10) -0.16720(7) 0.0891(4) Uani 1 1 d . . . . .
S2 S 0.91888(11) -0.15905(10) 0.63483(7) 0.0820(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
C1 C2 1.515(5) . ?
C1 O1 1.196(4) . ?
C1 S1 1.777(5) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 C4 1.384(4) . ?
C3 C8 1.377(4) . ?
C3 S1 1.761(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.381(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.389(4) . ?
C6 C7 1.381(4) . ?
C6 C9 1.433(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.364(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.191(4) . ?
C10 C11 1.436(4) . ?
C11 C12 1.389(4) . ?
C11 C16 1.387(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.395(4) . ?
C13 C14 1.402(4) . ?
C13 N1 1.372(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.388(4) . ?
C15 C16 1.388(4) . ?
C15 C19 1.446(4) . ?
C16 H16 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C17 N1 1.447(4) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C18 N1 1.440(3) . ?
C19 C20 1.193(4) . ?
C20 C21 1.442(4) . ?
C21 C22 1.382(4) . ?
C21 C26 1.374(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.381(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.377(4) . ?
C24 C25 1.370(5) . ?
C24 S2 1.770(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.379(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.498(4) . ?
C27 O2 1.196(3) . ?
C27 S2 1.788(4) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?

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
C2 C1 S1 111.1(3) . . ?
O1 C1 C2 125.3(4) . . ?
O1 C1 S1 123.6(3) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 S1 120.7(3) . . ?
C8 C3 C4 119.2(3) . . ?
C8 C3 S1 120.1(3) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.9(3) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 121.0(3) . . ?
C6 C5 H5 119.5 . . ?
C5 C6 C9 121.3(3) . . ?
C7 C6 C5 117.9(3) . . ?
C7 C6 C9 120.8(3) . . ?
C6 C7 H7 119.3 . . ?
C8 C7 C6 121.4(3) . . ?
C8 C7 H7 119.3 . . ?
C3 C8 H8 119.7 . . ?
C7 C8 C3 120.6(3) . . ?
C7 C8 H8 119.7 . . ?
C10 C9 C6 176.7(4) . . ?
C9 C10 C11 177.5(4) . . ?
C12 C11 C10 118.7(3) . . ?
C16 C11 C10 121.0(3) . . ?
C16 C11 C12 120.4(3) . . ?
C11 C12 H12 119.3 . . ?
C11 C12 C13 121.4(3) . . ?
C13 C12 H12 119.3 . . ?
C12 C13 C14 117.4(3) . . ?
N1 C13 C12 121.3(3) . . ?
N1 C13 C14 121.3(3) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 C13 121.3(3) . . ?
C15 C14 H14 119.4 . . ?
C14 C15 C19 119.2(3) . . ?
C16 C15 C14 120.4(3) . . ?
C16 C15 C19 120.4(3) . . ?
C11 C16 C15 119.2(3) . . ?
C11 C16 H16 120.4 . . ?
C15 C16 H16 120.4 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N1 C17 H17A 109.5 . . ?
N1 C17 H17B 109.5 . . ?
N1 C17 H17C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N1 C18 H18A 109.5 . . ?
N1 C18 H18B 109.5 . . ?
N1 C18 H18C 109.5 . . ?
C20 C19 C15 178.4(3) . . ?
C19 C20 C21 176.1(3) . . ?
C22 C21 C20 120.2(3) . . ?
C26 C21 C20 120.9(3) . . ?
C26 C21 C22 118.8(3) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.5(3) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.3(4) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 S2 120.8(3) . . ?
C25 C24 C23 119.0(3) . . ?
C25 C24 S2 120.2(3) . . ?
C24 C25 H25 119.6 . . ?
C24 C25 C26 120.8(4) . . ?
C26 C25 H25 119.6 . . ?
C21 C26 C25 120.5(4) . . ?
C21 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C28 C27 S2 112.7(3) . . ?
O2 C27 C28 124.5(3) . . ?
O2 C27 S2 122.8(3) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C13 N1 C17 120.8(3) . . ?
C13 N1 C18 121.3(3) . . ?
C18 N1 C17 117.9(3) . . ?
C3 S1 C1 102.52(19) . . ?
C24 S2 C27 100.49(16) . . ?

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
C2 C1 S1 C3 -175.0(3) . . . . ?
C3 C4 C5 C6 1.4(5) . . . . ?
C4 C3 C8 C7 -0.8(5) . . . . ?
C4 C3 S1 C1 -74.6(3) . . . . ?
C4 C5 C6 C7 -0.4(5) . . . . ?
C4 C5 C6 C9 -177.9(3) . . . . ?
C5 C6 C7 C8 -1.2(5) . . . . ?
C6 C7 C8 C3 1.8(5) . . . . ?
C8 C3 C4 C5 -0.8(5) . . . . ?
C8 C3 S1 C1 107.9(3) . . . . ?
C9 C6 C7 C8 176.3(3) . . . . ?
C10 C11 C12 C13 -179.4(3) . . . . ?
C10 C11 C16 C15 178.5(3) . . . . ?
C11 C12 C13 C14 1.2(5) . . . . ?
C11 C12 C13 N1 -178.0(3) . . . . ?
C12 C11 C16 C15 -0.2(5) . . . . ?
C12 C13 C14 C15 -0.9(5) . . . . ?
C12 C13 N1 C17 -4.5(5) . . . . ?
C12 C13 N1 C18 176.5(3) . . . . ?
C13 C14 C15 C16 0.1(5) . . . . ?
C13 C14 C15 C19 179.5(3) . . . . ?
C14 C13 N1 C17 176.3(3) . . . . ?
C14 C13 N1 C18 -2.7(5) . . . . ?
C14 C15 C16 C11 0.4(5) . . . . ?
C16 C11 C12 C13 -0.7(5) . . . . ?
C19 C15 C16 C11 -178.9(3) . . . . ?
C20 C21 C22 C23 174.0(3) . . . . ?
C20 C21 C26 C25 -173.8(3) . . . . ?
C21 C22 C23 C24 -0.5(5) . . . . ?
C22 C21 C26 C25 2.5(5) . . . . ?
C22 C23 C24 C25 3.1(5) . . . . ?
C22 C23 C24 S2 -174.5(2) . . . . ?
C23 C24 C25 C26 -2.8(5) . . . . ?
C23 C24 S2 C27 84.4(3) . . . . ?
C24 C25 C26 C21 0.0(5) . . . . ?
C25 C24 S2 C27 -93.1(3) . . . . ?
C26 C21 C22 C23 -2.3(5) . . . . ?
C28 C27 S2 C24 176.0(3) . . . . ?
N1 C13 C14 C15 178.3(3) . . . . ?
O1 C1 S1 C3 3.4(4) . . . . ?
O2 C27 S2 C24 -3.5(4) . . . . ?
S1 C3 C4 C5 -178.4(3) . . . . ?
S1 C3 C8 C7 176.8(3) . . . . ?
S2 C24 C25 C26 174.7(3) . . . . ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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_meta-OPE3_1
_database_code_depnum_ccdc_archive 'CCDC 2300115'
loop_
_audit_author_name
_audit_author_address
'Arvind Kumar Gupta'
;Lund University
Sweden
;
_audit_update_record             
;
2023-10-09 deposited with the CCDC.	2024-06-20 downloaded from the CCDC.
;
_audit_creation_date             2021-04-14
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H17 N O4 S2'
_chemical_formula_sum            'C26 H17 N O4 S2'
_chemical_formula_weight         471.52
_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'

_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                   11.7163(7)
_cell_length_b                   21.0713(9)
_cell_length_c                   10.6802(6)
_cell_angle_alpha                90
_cell_angle_beta                 116.822(8)
_cell_angle_gamma                90
_cell_volume                     2353.0(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4113
_cell_measurement_temperature    293
_cell_measurement_theta_max      19.0630
_cell_measurement_theta_min      3.7970
_shelx_estimated_absorpt_T_max   0.970
_shelx_estimated_absorpt_T_min   0.931
_exptl_absorpt_coefficient_mu    0.259
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89561
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0771
_diffrn_reflns_av_unetI/netI     0.0869
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.903
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            48471
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.903
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.420
_diffrn_reflns_theta_min         3.494
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.903
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2154
_reflns_number_total             5887
_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 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_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    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.429
_refine_diff_density_min         -0.247
_refine_diff_density_rms         0.038
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         5887
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.2043
_refine_ls_R_factor_gt           0.0703
_refine_ls_restrained_S_all      1.055
_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)+(0.0973P)²+0.0079P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1802
_refine_ls_wR_factor_ref         0.2354
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O2) \\sim Ueq, Uanis(O1) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
3.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C7(H7), C8(H8), C13(H13), C14(H14), C16(H16), C20(H20),
 C21(H21), C23(H23), C24(H24)
3.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C26(H26A,H26B,H26C)
;
_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
C1 C 0.0360(6) 0.5878(2) -0.3564(6) 0.151(2) Uani 1 1 d . . . . .
H1A H 0.099469 0.620642 -0.320657 0.227 Uiso 1 1 calc R U . . .
H1B H -0.034903 0.598671 -0.338577 0.227 Uiso 1 1 calc R U . . .
H1C H 0.006882 0.583452 -0.455627 0.227 Uiso 1 1 calc R U . . .
C2 C 0.0940(5) 0.5253(2) -0.2839(6) 0.1163(15) Uani 1 1 d . . . . .
C3 C 0.1289(4) 0.43635(19) -0.0777(5) 0.0884(11) Uani 1 1 d . . . . .
C4 C 0.1078(4) 0.3826(2) -0.1607(4) 0.0871(11) Uani 1 1 d . . . . .
H4 H 0.057100 0.385203 -0.257116 0.105 Uiso 1 1 calc R U . . .
C5 C 0.1615(3) 0.32565(19) -0.1009(4) 0.0816(11) Uani 1 1 d . . . . .
H5 H 0.148079 0.290132 -0.157542 0.098 Uiso 1 1 calc R U . . .
C6 C 0.2357(3) 0.3203(2) 0.0435(4) 0.0814(11) Uani 1 1 d . . . . .
C7 C 0.2551(4) 0.3741(3) 0.1243(4) 0.1011(13) Uani 1 1 d . . . . .
H7 H 0.303591 0.371291 0.221062 0.121 Uiso 1 1 calc R U . . .
C8 C 0.2046(4) 0.4316(3) 0.0655(5) 0.1010(13) Uani 1 1 d . . . . .
H8 H 0.221181 0.467407 0.121931 0.121 Uiso 1 1 calc R U . . .
C9 C 0.2908(4) 0.2606(3) 0.1074(4) 0.0870(12) Uani 1 1 d . . . . .
C10 C 0.3362(4) 0.2111(2) 0.1592(4) 0.0858(12) Uani 1 1 d . . . . .
C11 C 0.4000(3) 0.1560(2) 0.2361(4) 0.0767(10) Uani 1 1 d . . . . .
C12 C 0.4240(4) 0.1005(2) 0.1791(4) 0.0815(11) Uani 1 1 d . . . . .
C13 C 0.4942(4) 0.0512(2) 0.2614(5) 0.0907(12) Uani 1 1 d . . . . .
H13 H 0.508615 0.015233 0.220056 0.109 Uiso 1 1 calc R U . . .
C14 C 0.5434(4) 0.05455(18) 0.4048(4) 0.0825(11) Uani 1 1 d . . . . .
H14 H 0.591762 0.021225 0.460577 0.099 Uiso 1 1 calc R U . . .
C15 C 0.5201(3) 0.10871(17) 0.4666(3) 0.0688(9) Uani 1 1 d . . . . .
C16 C 0.4505(3) 0.15783(18) 0.3825(4) 0.0711(9) Uani 1 1 d . . . . .
H16 H 0.436219 0.193682 0.424237 0.085 Uiso 1 1 calc R U . . .
C17 C 0.5673(3) 0.11448(16) 0.6150(4) 0.0728(9) Uani 1 1 d . . . . .
C18 C 0.6022(3) 0.12175(16) 0.7382(4) 0.0703(9) Uani 1 1 d . . . . .
C19 C 0.6418(3) 0.13058(17) 0.8853(3) 0.0675(9) Uani 1 1 d . . . . .
C20 C 0.6090(3) 0.18541(18) 0.9329(4) 0.0798(10) Uani 1 1 d . . . . .
H20 H 0.560889 0.216554 0.869262 0.096 Uiso 1 1 calc R U . . .
C21 C 0.6473(3) 0.19407(18) 1.0741(4) 0.0812(10) Uani 1 1 d . . . . .
H21 H 0.623648 0.230848 1.104629 0.097 Uiso 1 1 calc R U . . .
C22 C 0.7201(3) 0.14900(19) 1.1707(4) 0.0722(9) Uani 1 1 d . . . . .
C23 C 0.7517(3) 0.09451(18) 1.1225(4) 0.0826(10) Uani 1 1 d . . . . .
H23 H 0.800018 0.063463 1.186360 0.099 Uiso 1 1 calc R U . . .
C24 C 0.7134(3) 0.08516(17) 0.9827(4) 0.0775(10) Uani 1 1 d . . . . .
H24 H 0.735626 0.047845 0.952617 0.093 Uiso 1 1 calc R U . . .
C25 C 0.8688(3) 0.2268(2) 1.3929(4) 0.0845(11) Uani 1 1 d . . . . .
C26 C 0.9370(4) 0.2412(2) 1.5460(4) 0.1160(15) Uani 1 1 d . . . . .
H26A H 1.014733 0.263624 1.566393 0.174 Uiso 1 1 calc R U . . .
H26B H 0.956876 0.202223 1.598270 0.174 Uiso 1 1 calc R U . . .
H26C H 0.883383 0.266873 1.571865 0.174 Uiso 1 1 calc R U . . .
N1 N 0.3711(5) 0.0929(2) 0.0272(4) 0.1121(12) Uani 1 1 d . . . . .
O1 O 0.4100(5) 0.05282(19) -0.0204(4) 0.1639(16) Uani 1 1 d . U . . .
O2 O 0.2932(5) 0.1278(3) -0.0457(4) 0.224(3) Uani 1 1 d . U . . .
O3 O 0.1543(4) 0.49056(17) -0.3178(4) 0.1472(13) Uani 1 1 d . . . . .
O4 O 0.8787(3) 0.25812(15) 1.3059(3) 0.1145(10) Uani 1 1 d . . . . .
S1 S 0.05458(12) 0.50964(6) -0.14598(14) 0.1189(5) Uani 1 1 d . . . . .
S2 S 0.77135(10) 0.15800(6) 1.35255(10) 0.0971(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
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.523(7) . ?
C2 O3 1.181(5) . ?
C2 S1 1.763(6) . ?
C3 C4 1.390(5) . ?
C3 C8 1.383(5) . ?
C3 S1 1.761(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.371(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.392(5) . ?
C6 C7 1.380(6) . ?
C6 C9 1.438(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.369(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.189(6) . ?
C10 C11 1.424(6) . ?
C11 C12 1.405(5) . ?
C11 C16 1.400(4) . ?
C12 C13 1.370(6) . ?
C12 N1 1.461(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.373(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.405(5) . ?
C15 C16 1.372(4) . ?
C15 C17 1.429(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.199(4) . ?
C18 C19 1.435(4) . ?
C19 C20 1.385(5) . ?
C19 C24 1.383(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.377(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.378(5) . ?
C22 C23 1.375(5) . ?
C22 S2 1.765(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.366(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.491(5) . ?
C25 O4 1.188(4) . ?
C25 S2 1.774(4) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
N1 O1 1.178(5) . ?
N1 O2 1.157(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
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C1 C2 S1 111.2(4) . . ?
O3 C2 C1 124.9(5) . . ?
O3 C2 S1 123.9(4) . . ?
C4 C3 S1 122.6(3) . . ?
C8 C3 C4 119.1(4) . . ?
C8 C3 S1 118.2(3) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.3(4) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.8(4) . . ?
C6 C5 H5 119.6 . . ?
C5 C6 C9 121.2(4) . . ?
C7 C6 C5 118.1(4) . . ?
C7 C6 C9 120.7(4) . . ?
C6 C7 H7 119.2 . . ?
C8 C7 C6 121.6(4) . . ?
C8 C7 H7 119.2 . . ?
C3 C8 H8 120.0 . . ?
C7 C8 C3 120.0(4) . . ?
C7 C8 H8 120.0 . . ?
C10 C9 C6 179.5(4) . . ?
C9 C10 C11 173.1(4) . . ?
C12 C11 C10 125.8(3) . . ?
C16 C11 C10 118.0(4) . . ?
C16 C11 C12 116.2(4) . . ?
C11 C12 N1 120.3(4) . . ?
C13 C12 C11 122.2(3) . . ?
C13 C12 N1 117.5(4) . . ?
C12 C13 H13 119.8 . . ?
C12 C13 C14 120.3(4) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 120.2 . . ?
C13 C14 C15 119.5(4) . . ?
C15 C14 H14 120.2 . . ?
C14 C15 C17 122.0(3) . . ?
C16 C15 C14 119.3(3) . . ?
C16 C15 C17 118.7(3) . . ?
C11 C16 H16 118.8 . . ?
C15 C16 C11 122.5(3) . . ?
C15 C16 H16 118.8 . . ?
C18 C17 C15 176.5(4) . . ?
C17 C18 C19 179.1(4) . . ?
C20 C19 C18 120.2(3) . . ?
C24 C19 C18 121.4(3) . . ?
C24 C19 C20 118.4(3) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.4(3) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 119.5 . . ?
C20 C21 C22 120.9(3) . . ?
C22 C21 H21 119.5 . . ?
C21 C22 S2 122.5(3) . . ?
C23 C22 C21 118.4(3) . . ?
C23 C22 S2 119.1(3) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 C22 121.2(3) . . ?
C24 C23 H23 119.4 . . ?
C19 C24 H24 119.6 . . ?
C23 C24 C19 120.7(3) . . ?
C23 C24 H24 119.6 . . ?
C26 C25 S2 113.6(3) . . ?
O4 C25 C26 123.5(4) . . ?
O4 C25 S2 122.9(3) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O1 N1 C12 120.3(5) . . ?
O2 N1 C12 119.2(5) . . ?
O2 N1 O1 120.5(5) . . ?
C3 S1 C2 104.1(2) . . ?
C22 S2 C25 102.57(17) . . ?

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
C1 C2 S1 C3 179.7(3) . . . . ?
C3 C4 C5 C6 1.2(5) . . . . ?
C4 C3 C8 C7 -1.6(6) . . . . ?
C4 C3 S1 C2 -54.7(4) . . . . ?
C4 C5 C6 C7 -0.8(5) . . . . ?
C4 C5 C6 C9 179.1(3) . . . . ?
C5 C6 C7 C8 -0.8(6) . . . . ?
C6 C7 C8 C3 2.0(6) . . . . ?
C8 C3 C4 C5 0.0(6) . . . . ?
C8 C3 S1 C2 129.6(3) . . . . ?
C9 C6 C7 C8 179.3(4) . . . . ?
C10 C11 C12 C13 175.2(3) . . . . ?
C10 C11 C12 N1 -6.4(5) . . . . ?
C10 C11 C16 C15 -176.0(3) . . . . ?
C11 C12 C13 C14 0.4(6) . . . . ?
C11 C12 N1 O1 165.5(4) . . . . ?
C11 C12 N1 O2 -12.5(7) . . . . ?
C12 C11 C16 C15 0.4(5) . . . . ?
C12 C13 C14 C15 0.7(5) . . . . ?
C13 C12 N1 O1 -16.0(6) . . . . ?
C13 C12 N1 O2 166.0(5) . . . . ?
C13 C14 C15 C16 -1.2(5) . . . . ?
C13 C14 C15 C17 179.1(3) . . . . ?
C14 C15 C16 C11 0.6(5) . . . . ?
C16 C11 C12 C13 -0.9(5) . . . . ?
C16 C11 C12 N1 177.6(3) . . . . ?
C17 C15 C16 C11 -179.6(3) . . . . ?
C18 C19 C20 C21 -179.8(3) . . . . ?
C18 C19 C24 C23 179.3(3) . . . . ?
C19 C20 C21 C22 0.9(5) . . . . ?
C20 C19 C24 C23 -0.6(5) . . . . ?
C20 C21 C22 C23 -1.2(5) . . . . ?
C20 C21 C22 S2 180.0(3) . . . . ?
C21 C22 C23 C24 0.6(5) . . . . ?
C21 C22 S2 C25 -62.1(3) . . . . ?
C22 C23 C24 C19 0.3(5) . . . . ?
C23 C22 S2 C25 119.1(3) . . . . ?
C24 C19 C20 C21 0.1(5) . . . . ?
C26 C25 S2 C22 -173.6(3) . . . . ?
N1 C12 C13 C14 -178.1(3) . . . . ?
O3 C2 S1 C3 1.9(6) . . . . ?
O4 C25 S2 C22 6.2(4) . . . . ?
S1 C3 C4 C5 -175.7(3) . . . . ?
S1 C3 C8 C7 174.3(3) . . . . ?
S2 C22 C23 C24 179.5(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
