# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_asn-eth_auto
_database_code_depnum_ccdc_archive 'CCDC 2505858'
loop_
_audit_author_name
_audit_author_address
'Chethan B S'
;Sri Siddhartha Institute of Technology
India
;
_audit_update_record             
;
2026-01-28 deposited with the CCDC.	2026-05-25 downloaded from the CCDC.
;
_audit_creation_date             2026-01-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C14 H11 N O3 S)'
_chemical_formula_sum            'C28 H22 N2 O6 S2'
_chemical_formula_weight         546.59
_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'

_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      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   11.1510(4)
_cell_length_b                   5.3509(3)
_cell_length_c                   43.3193(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2584.8(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4936
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.077
_cell_measurement_theta_min      1.880
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.253
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   0.958
_exptl_transmission_factor_min   0.949
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_av_unetI/netI     0.0562
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_number            19205
_diffrn_reflns_point_group_measured_fraction_full 0.853
_diffrn_reflns_point_group_measured_fraction_max 0.786
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.077
_diffrn_reflns_theta_min         1.880
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  Rigaku
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.597
_reflns_Friedel_fraction_full    0.702
_reflns_Friedel_fraction_max     0.596
_reflns_number_gt                3411
_reflns_number_total             4936
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.335
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details 
;
 Flack x determined using 1009 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.14(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     348
_refine_ls_number_reflns         4936
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0818
_refine_ls_R_factor_gt           0.0539
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0501P)²+0.2552P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1089
_refine_ls_wR_factor_ref         0.1219
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C12A(H12A,H12B), C12B(H12C,H12D)
2.b Aromatic/amide H refined with riding coordinates:
 C6B(H6B), C5B(H5B), C9B(H9B), C6A(H6A), C1A(H1A), C1B(H1B), C2A(H2A),
 C2B(H2B), C3A(H3A), C10B(H10B), C10A(H10A)
2.c Idealised Me refined as rotating group:
 C14B(H14D,H14E,H14F), C14A(H14A,H14B,H14C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
S1A S 0.42012(12) 0.4279(4) 0.65276(3) 0.0460(4) Uani 1 1 d . . . . .
S1B S 0.67704(12) 0.0732(4) 0.34602(3) 0.0456(4) Uani 1 1 d . . . . .
O1A O 0.3412(4) 0.0275(8) 0.61042(14) 0.0509(15) Uani 1 1 d . . . . .
N1B N 0.4491(4) 0.0857(11) 0.33199(11) 0.0453(11) Uani 1 1 d . . . . .
O1B O 0.5990(5) 0.4754(8) 0.38786(15) 0.0517(15) Uani 1 1 d . . . . .
O2A O 0.4319(4) -0.1225(9) 0.55016(10) 0.0682(13) Uani 1 1 d . . . . .
O2B O 0.6881(4) 0.6243(10) 0.44844(10) 0.0696(13) Uani 1 1 d . . . . .
N1A N 0.1927(4) 0.4129(10) 0.66686(11) 0.0466(11) Uani 1 1 d . . . . .
C5A C 0.3689(4) 0.6313(11) 0.68070(12) 0.0415(12) Uani 1 1 d . . . . .
C4B C 0.5012(5) -0.0968(11) 0.31337(11) 0.0420(13) Uani 1 1 d . . . . .
O3B O 0.8421(5) 0.8817(11) 0.45563(12) 0.0961(17) Uani 1 1 d . . . . .
C4A C 0.2452(5) 0.5964(12) 0.68485(13) 0.0444(13) Uani 1 1 d . . . . .
C7A C 0.2742(4) 0.3161(10) 0.64901(11) 0.0388(12) Uani 1 1 d . . . . .
C8A C 0.2480(5) 0.1178(11) 0.62737(12) 0.0457(13) Uani 1 1 d . . . . .
O3A O 0.5873(5) -0.3811(11) 0.54297(12) 0.0914(16) Uani 1 1 d . . . . .
C7B C 0.5314(4) 0.1876(10) 0.34961(12) 0.0428(13) Uani 1 1 d . . . . .
C6B C 0.5038(7) -0.4213(14) 0.27652(14) 0.0579(17) Uani 1 1 d . . . . .
H6B H 0.463844 -0.523109 0.262493 0.069 Uiso 1 1 calc R U . . .
C5B C 0.4399(5) -0.2427(11) 0.29259(12) 0.0526(14) Uani 1 1 d . . . . .
H5B H 0.358032 -0.221889 0.289462 0.063 Uiso 1 1 calc R U . . .
C3B C 0.6246(4) -0.1328(10) 0.31781(11) 0.0405(12) Uani 1 1 d . . . . .
C8B C 0.5026(5) 0.3824(11) 0.37142(11) 0.0448(14) Uani 1 1 d . . . . .
C11B C 0.5519(6) 0.6595(13) 0.40664(14) 0.0569(16) Uani 1 1 d . . . . .
C9B C 0.4030(6) 0.5014(11) 0.3792(2) 0.055(3) Uani 1 1 d . . . . .
H9B H 0.326890 0.472941 0.371099 0.066 Uiso 1 1 calc R U . . .
C6A C 0.4299(5) 0.8102(12) 0.69756(14) 0.0517(15) Uani 1 1 d . . . . .
H6A H 0.511863 0.832500 0.694658 0.062 Uiso 1 1 calc R U . . .
C13B C 0.7915(7) 0.6945(12) 0.46158(15) 0.0654(18) Uani 1 1 d . . . . .
C1A C 0.3692(8) 0.9550(13) 0.71864(17) 0.0541(19) Uani 1 1 d . . . . .
H1A H 0.410636 1.073292 0.730201 0.065 Uiso 1 1 calc R U . . .
C1B C 0.6251(7) -0.4522(13) 0.28073(18) 0.057(2) Uani 1 1 d . . . . .
H1B H 0.665179 -0.573418 0.269314 0.068 Uiso 1 1 calc R U . . .
C11A C 0.2950(6) -0.1575(13) 0.59156(14) 0.0586(17) Uani 1 1 d . . . . .
C2A C 0.2456(6) 0.9257(14) 0.72279(13) 0.0553(16) Uani 1 1 d . . . . .
H2A H 0.204686 1.028011 0.736595 0.066 Uiso 1 1 calc R U . . .
C2B C 0.6882(5) -0.3103(12) 0.30119(13) 0.0555(17) Uani 1 1 d . . . . .
H2B H 0.770339 -0.331490 0.303883 0.067 Uiso 1 1 calc R U . . .
C3A C 0.1847(5) 0.7465(11) 0.70656(13) 0.0536(14) Uani 1 1 d . . . . .
H3A H 0.102998 0.723840 0.709881 0.064 Uiso 1 1 calc R U . . .
C10B C 0.4336(6) 0.6805(12) 0.40198(15) 0.0652(17) Uani 1 1 d . . . . .
H10B H 0.381655 0.790822 0.411788 0.078 Uiso 1 1 calc R U . . .
C9A C 0.1416(9) -0.0018(12) 0.6194(2) 0.063(3) Uani 1 1 d . . . . .
H9A H 0.082(5) 0.011(12) 0.6347(13) 0.076 Uiso 1 1 d . U . . .
C13A C 0.5377(6) -0.1848(14) 0.53752(15) 0.0674(18) Uani 1 1 d . . . . .
C10A C 0.1770(6) -0.1787(12) 0.59666(15) 0.0648(17) Uani 1 1 d . . . . .
H10A H 0.126225 -0.291504 0.586886 0.078 Uiso 1 1 calc R U . . .
C12A C 0.3836(7) -0.2905(13) 0.57281(15) 0.0744(19) Uani 1 1 d . . . . .
H12A H 0.447507 -0.353062 0.585895 0.089 Uiso 1 1 calc R U . . .
H12B H 0.346067 -0.431823 0.562639 0.089 Uiso 1 1 calc R U . . .
C12B C 0.6401(6) 0.7958(12) 0.42571(14) 0.0715(19) Uani 1 1 d . . . . .
H12C H 0.704264 0.859726 0.412813 0.086 Uiso 1 1 calc R U . . .
H12D H 0.601735 0.935858 0.435926 0.086 Uiso 1 1 calc R U . . .
C14B C 0.8332(10) 0.5016(13) 0.4847(3) 0.101(4) Uani 1 1 d . . . . .
H14D H 0.765116 0.433754 0.495326 0.151 Uiso 1 1 calc R U . . .
H14E H 0.886385 0.578500 0.499262 0.151 Uiso 1 1 calc R U . . .
H14F H 0.874610 0.369787 0.474047 0.151 Uiso 1 1 calc R U . . .
C14A C 0.5813(8) 0.0072(13) 0.5158(3) 0.082(4) Uani 1 1 d . . . . .
H14A H 0.556351 0.169405 0.522766 0.122 Uiso 1 1 calc R U . . .
H14B H 0.548698 -0.023997 0.495655 0.122 Uiso 1 1 calc R U . . .
H14C H 0.667287 0.001274 0.514838 0.122 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
S1A C5A 1.725(6) . ?
S1A C7A 1.742(5) . ?
S1B C7B 1.743(5) . ?
S1B C3B 1.747(5) . ?
O1A C8A 1.360(7) . ?
O1A C11A 1.383(8) . ?
N1B C4B 1.394(7) . ?
N1B C7B 1.312(6) . ?
O1B C8B 1.383(7) . ?
O1B C11B 1.381(8) . ?
O2A C13A 1.342(7) . ?
O2A C12A 1.436(7) . ?
O2B C13B 1.339(8) . ?
O2B C12B 1.448(7) . ?
N1A C4A 1.383(8) . ?
N1A C7A 1.300(6) . ?
C5A C4A 1.404(7) . ?
C5A C6A 1.383(8) . ?
C4B C5B 1.374(7) . ?
C4B C3B 1.402(7) . ?
O3B C13B 1.178(7) . ?
C4A C3A 1.409(7) . ?
C7A C8A 1.446(7) . ?
C8A C9A 1.392(10) . ?
O3A C13A 1.210(7) . ?
C7B C8B 1.443(7) . ?
C6B H6B 0.9300 . ?
C6B C5B 1.380(8) . ?
C6B C1B 1.375(11) . ?
C5B H5B 0.9300 . ?
C3B C2B 1.387(7) . ?
C8B C9B 1.323(8) . ?
C11B C10B 1.340(7) . ?
C11B C12B 1.477(8) . ?
C9B H9B 0.9300 . ?
C9B C10B 1.418(10) . ?
C6A H6A 0.9300 . ?
C6A C1A 1.376(9) . ?
C13B C14B 1.511(12) . ?
C1A H1A 0.9300 . ?
C1A C2A 1.399(11) . ?
C1B H1B 0.9300 . ?
C1B C2B 1.363(9) . ?
C11A C10A 1.338(8) . ?
C11A C12A 1.464(9) . ?
C2A H2A 0.9300 . ?
C2A C3A 1.369(8) . ?
C2B H2B 0.9300 . ?
C3A H3A 0.9300 . ?
C10B H10B 0.9300 . ?
C9A H9A 0.94(5) . ?
C9A C10A 1.420(10) . ?
C13A C14A 1.476(12) . ?
C10A H10A 0.9300 . ?
C12A H12A 0.9700 . ?
C12A H12B 0.9700 . ?
C12B H12C 0.9700 . ?
C12B H12D 0.9700 . ?
C14B H14D 0.9600 . ?
C14B H14E 0.9600 . ?
C14B H14F 0.9600 . ?
C14A H14A 0.9600 . ?
C14A H14B 0.9600 . ?
C14A H14C 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
C5A S1A C7A 88.4(3) . . ?
C7B S1B C3B 88.4(3) . . ?
C8A O1A C11A 106.8(5) . . ?
C7B N1B C4B 109.7(4) . . ?
C11B O1B C8B 105.3(5) . . ?
C13A O2A C12A 116.9(5) . . ?
C13B O2B C12B 115.4(5) . . ?
C7A N1A C4A 108.8(4) . . ?
C4A C5A S1A 109.3(4) . . ?
C6A C5A S1A 130.1(4) . . ?
C6A C5A C4A 120.5(5) . . ?
N1B C4B C3B 115.2(5) . . ?
C5B C4B N1B 124.7(5) . . ?
C5B C4B C3B 120.0(5) . . ?
N1A C4A C5A 116.0(5) . . ?
N1A C4A C3A 125.3(5) . . ?
C5A C4A C3A 118.7(5) . . ?
N1A C7A S1A 117.4(4) . . ?
N1A C7A C8A 122.5(5) . . ?
C8A C7A S1A 120.1(4) . . ?
O1A C8A C7A 117.2(5) . . ?
O1A C8A C9A 110.7(6) . . ?
C9A C8A C7A 132.1(6) . . ?
N1B C7B S1B 117.0(4) . . ?
N1B C7B C8B 121.7(4) . . ?
C8B C7B S1B 121.3(4) . . ?
C5B C6B H6B 119.2 . . ?
C1B C6B H6B 119.2 . . ?
C1B C6B C5B 121.6(6) . . ?
C4B C5B C6B 117.8(6) . . ?
C4B C5B H5B 121.1 . . ?
C6B C5B H5B 121.1 . . ?
C4B C3B S1B 109.7(4) . . ?
C2B C3B S1B 128.6(4) . . ?
C2B C3B C4B 121.6(5) . . ?
O1B C8B C7B 115.1(5) . . ?
C9B C8B O1B 110.4(6) . . ?
C9B C8B C7B 134.5(6) . . ?
O1B C11B C12B 115.4(6) . . ?
C10B C11B O1B 110.2(6) . . ?
C10B C11B C12B 134.3(7) . . ?
C8B C9B H9B 126.3 . . ?
C8B C9B C10B 107.4(7) . . ?
C10B C9B H9B 126.3 . . ?
C5A C6A H6A 120.1 . . ?
C1A C6A C5A 119.9(6) . . ?
C1A C6A H6A 120.1 . . ?
O2B C13B C14B 110.8(6) . . ?
O3B C13B O2B 123.9(7) . . ?
O3B C13B C14B 125.3(8) . . ?
C6A C1A H1A 119.8 . . ?
C6A C1A C2A 120.5(7) . . ?
C2A C1A H1A 119.8 . . ?
C6B C1B H1B 119.1 . . ?
C2B C1B C6B 121.8(7) . . ?
C2B C1B H1B 119.1 . . ?
O1A C11A C12A 115.1(6) . . ?
C10A C11A O1A 109.2(6) . . ?
C10A C11A C12A 135.5(7) . . ?
C1A C2A H2A 120.0 . . ?
C3A C2A C1A 120.1(6) . . ?
C3A C2A H2A 120.0 . . ?
C3B C2B H2B 121.5 . . ?
C1B C2B C3B 117.1(6) . . ?
C1B C2B H2B 121.5 . . ?
C4A C3A H3A 119.8 . . ?
C2A C3A C4A 120.3(5) . . ?
C2A C3A H3A 119.8 . . ?
C11B C10B C9B 106.6(6) . . ?
C11B C10B H10B 126.7 . . ?
C9B C10B H10B 126.7 . . ?
C8A C9A H9A 113(4) . . ?
C8A C9A C10A 104.0(8) . . ?
C10A C9A H9A 137(4) . . ?
O2A C13A C14A 112.1(6) . . ?
O3A C13A O2A 122.5(7) . . ?
O3A C13A C14A 125.3(7) . . ?
C11A C10A C9A 109.3(7) . . ?
C11A C10A H10A 125.3 . . ?
C9A C10A H10A 125.3 . . ?
O2A C12A C11A 109.1(6) . . ?
O2A C12A H12A 109.9 . . ?
O2A C12A H12B 109.9 . . ?
C11A C12A H12A 109.9 . . ?
C11A C12A H12B 109.9 . . ?
H12A C12A H12B 108.3 . . ?
O2B C12B C11B 108.3(5) . . ?
O2B C12B H12C 110.0 . . ?
O2B C12B H12D 110.0 . . ?
C11B C12B H12C 110.0 . . ?
C11B C12B H12D 110.0 . . ?
H12C C12B H12D 108.4 . . ?
C13B C14B H14D 109.5 . . ?
C13B C14B H14E 109.5 . . ?
C13B C14B H14F 109.5 . . ?
H14D C14B H14E 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C13A C14A H14A 109.5 . . ?
C13A C14A H14B 109.5 . . ?
C13A C14A H14C 109.5 . . ?
H14A C14A H14B 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?

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
S1A C5A C4A N1A 0.8(7) . . . . ?
S1A C5A C4A C3A -179.4(4) . . . . ?
S1A C5A C6A C1A 179.1(5) . . . . ?
S1A C7A C8A O1A -0.5(7) . . . . ?
S1A C7A C8A C9A -178.6(6) . . . . ?
S1B C7B C8B O1B 2.6(7) . . . . ?
S1B C7B C8B C9B -179.5(6) . . . . ?
S1B C3B C2B C1B 178.7(5) . . . . ?
O1A C8A C9A C10A 1.6(7) . . . . ?
O1A C11A C10A C9A 0.6(8) . . . . ?
O1A C11A C12A O2A -67.8(7) . . . . ?
N1B C4B C5B C6B -178.0(6) . . . . ?
N1B C4B C3B S1B -0.8(6) . . . . ?
N1B C4B C3B C2B 179.2(5) . . . . ?
N1B C7B C8B O1B -178.6(5) . . . . ?
N1B C7B C8B C9B -0.7(10) . . . . ?
O1B C8B C9B C10B -0.6(8) . . . . ?
O1B C11B C10B C9B 0.0(8) . . . . ?
O1B C11B C12B O2B -67.6(7) . . . . ?
N1A C4A C3A C2A -179.0(6) . . . . ?
N1A C7A C8A O1A -178.5(5) . . . . ?
N1A C7A C8A C9A 3.4(10) . . . . ?
C5A S1A C7A N1A -1.1(4) . . . . ?
C5A S1A C7A C8A -179.2(4) . . . . ?
C5A C4A C3A C2A 1.2(8) . . . . ?
C5A C6A C1A C2A -1.1(10) . . . . ?
C4B N1B C7B S1B -0.8(6) . . . . ?
C4B N1B C7B C8B -179.7(5) . . . . ?
C4B C3B C2B C1B -1.3(9) . . . . ?
C4A N1A C7A S1A 1.7(6) . . . . ?
C4A N1A C7A C8A 179.8(5) . . . . ?
C4A C5A C6A C1A 0.1(9) . . . . ?
C7A S1A C5A C4A 0.2(4) . . . . ?
C7A S1A C5A C6A -178.9(6) . . . . ?
C7A N1A C4A C5A -1.6(8) . . . . ?
C7A N1A C4A C3A 178.6(5) . . . . ?
C7A C8A C9A C10A 179.8(6) . . . . ?
C8A O1A C11A C10A 0.4(7) . . . . ?
C8A O1A C11A C12A -176.0(5) . . . . ?
C8A C9A C10A C11A -1.3(8) . . . . ?
C7B S1B C3B C4B 0.3(4) . . . . ?
C7B S1B C3B C2B -179.7(5) . . . . ?
C7B N1B C4B C5B 178.8(5) . . . . ?
C7B N1B C4B C3B 1.1(7) . . . . ?
C7B C8B C9B C10B -178.6(6) . . . . ?
C6B C1B C2B C3B 0.3(10) . . . . ?
C5B C4B C3B S1B -178.6(4) . . . . ?
C5B C4B C3B C2B 1.3(8) . . . . ?
C5B C6B C1B C2B 0.7(11) . . . . ?
C3B S1B C7B N1B 0.3(5) . . . . ?
C3B S1B C7B C8B 179.2(4) . . . . ?
C3B C4B C5B C6B -0.4(8) . . . . ?
C8B O1B C11B C10B -0.4(7) . . . . ?
C8B O1B C11B C12B -177.4(5) . . . . ?
C8B C9B C10B C11B 0.3(8) . . . . ?
C11B O1B C8B C7B 179.0(5) . . . . ?
C11B O1B C8B C9B 0.6(7) . . . . ?
C6A C5A C4A N1A 180.0(5) . . . . ?
C6A C5A C4A C3A -0.2(8) . . . . ?
C6A C1A C2A C3A 2.1(10) . . . . ?
C13B O2B C12B C11B 161.8(6) . . . . ?
C1A C2A C3A C4A -2.1(9) . . . . ?
C1B C6B C5B C4B -0.6(9) . . . . ?
C11A O1A C8A C7A -179.8(5) . . . . ?
C11A O1A C8A C9A -1.3(7) . . . . ?
C10B C11B C12B O2B 116.2(8) . . . . ?
C13A O2A C12A C11A 160.1(6) . . . . ?
C10A C11A C12A O2A 117.0(9) . . . . ?
C12A O2A C13A O3A 5.2(9) . . . . ?
C12A O2A C13A C14A -177.1(6) . . . . ?
C12A C11A C10A C9A 176.0(7) . . . . ?
C12B O2B C13B O3B 0.1(9) . . . . ?
C12B O2B C13B C14B -179.7(7) . . . . ?
C12B C11B C10B C9B 176.3(7) . . . . ?

_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_meosn_auto
_database_code_depnum_ccdc_archive 'CCDC 2505860'
loop_
_audit_author_name
_audit_author_address
'Chethan B S'
;Sri Siddhartha Institute of Technology
India
;
_audit_update_record             
;
2026-01-28 deposited with the CCDC.	2026-05-25 downloaded from the CCDC.
;
_audit_creation_date             2025-12-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H15 N O4 S'
_chemical_formula_sum            'C20 H15 N O4 S'
_chemical_formula_weight         365.39
_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                   5.3983(12)
_cell_length_b                   8.0437(17)
_cell_length_c                   20.154(3)
_cell_angle_alpha                100.73(2)
_cell_angle_beta                 92.23(2)
_cell_angle_gamma                96.548(18)
_cell_volume                     852.6(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3895
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.637
_cell_measurement_theta_min      2.061
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.216
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   multiscan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             380
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1445
_diffrn_reflns_av_unetI/netI     0.1190
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.889
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            11354
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.889
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.637
_diffrn_reflns_theta_min         2.061
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.889
_diffrn_measurement_device_type  Rigaku
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1900
_reflns_number_total             3895
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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  (Sheldrick, 2015)'
_refine_diff_density_max         0.538
_refine_diff_density_min         -0.736
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       0.001(8)
_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   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         3895
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1673
_refine_ls_R_factor_gt           0.0929
_refine_ls_restrained_S_all      1.059
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2589
_refine_ls_wR_factor_ref         0.3572
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B)
2.b Aromatic/amide H refined with riding coordinates:
 C19(H19), C9(H9), C18(H18), C2(H2), C10(H10), C3(H3), C1(H1), C6(H6),
 C16(H16), C15(H15)
2.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C)
;
_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
S1 S 0.2410(2) 0.15113(16) 0.49999(6) 0.0614(5) Uani 1 1 d . . . . .
O1 O 0.5182(6) 0.2827(4) 0.62845(16) 0.0544(9) Uani 1 1 d . . . . .
O2 O 0.4174(6) 0.4321(4) 0.78036(15) 0.0598(9) Uani 1 1 d . . . . .
O4 O -0.2914(8) 0.9009(4) 0.94932(19) 0.0788(12) Uani 1 1 d . . . . .
N1 N 0.6303(7) 0.3057(5) 0.4555(2) 0.0560(11) Uani 1 1 d . . . . .
O3 O 0.2705(8) 0.2558(5) 0.8472(2) 0.0852(13) Uani 1 1 d . . . . .
C8 C 0.6469(9) 0.3342(5) 0.5769(3) 0.0531(13) Uani 1 1 d . . . . .
C5 C 0.4723(9) 0.2245(6) 0.3989(2) 0.0512(12) Uani 1 1 d . . . . .
C7 C 0.5290(8) 0.2738(5) 0.5091(2) 0.0497(12) Uani 1 1 d . . . . .
C17 C -0.1437(9) 0.7866(6) 0.9182(2) 0.0576(13) Uani 1 1 d . . . . .
C13 C 0.2799(10) 0.3934(6) 0.8305(2) 0.0559(12) Uani 1 1 d . . . . .
C4 C 0.2514(9) 0.1346(5) 0.4132(2) 0.0497(11) Uani 1 1 d . . . . .
C19 C 0.1723(9) 0.6950(6) 0.8460(2) 0.0589(13) Uani 1 1 d . . . . .
H19 H 0.291541 0.719394 0.815977 0.071 Uiso 1 1 calc R U . . .
C9 C 0.8667(10) 0.4272(6) 0.6020(3) 0.0584(13) Uani 1 1 d . . . . .
H9 H 0.987416 0.477149 0.577665 0.070 Uiso 1 1 calc R U . . .
C14 C 0.1398(9) 0.5331(6) 0.8609(2) 0.0556(12) Uani 1 1 d . . . . .
C12 C 0.5640(10) 0.2996(6) 0.7491(2) 0.0599(13) Uani 1 1 d . . . . .
H12A H 0.458999 0.190881 0.737611 0.072 Uiso 1 1 calc R U . . .
H12B H 0.699181 0.288554 0.780508 0.072 Uiso 1 1 calc R U . . .
C11 C 0.6669(9) 0.3471(6) 0.6871(2) 0.0537(12) Uani 1 1 d . . . . .
C18 C 0.0343(10) 0.8216(6) 0.8741(2) 0.0616(14) Uani 1 1 d . . . . .
H18 H 0.061301 0.929444 0.863322 0.074 Uiso 1 1 calc R U . . .
C2 C 0.1239(10) 0.0602(6) 0.2968(3) 0.0618(13) Uani 1 1 d . . . . .
H2 H 0.008758 0.005725 0.261796 0.074 Uiso 1 1 calc R U . . .
C10 C 0.8762(10) 0.4333(6) 0.6727(3) 0.0603(13) Uani 1 1 d . . . . .
H10 H 1.005907 0.487954 0.703571 0.072 Uiso 1 1 calc R U . . .
C3 C 0.0744(10) 0.0496(6) 0.3619(3) 0.0623(14) Uani 1 1 d . . . . .
H3 H -0.071563 -0.011846 0.371793 0.075 Uiso 1 1 calc R U . . .
C1 C 0.3396(11) 0.1493(7) 0.2820(3) 0.0692(15) Uani 1 1 d . . . . .
H1 H 0.367965 0.154337 0.237168 0.083 Uiso 1 1 calc R U . . .
C6 C 0.5153(11) 0.2318(7) 0.3323(3) 0.0643(14) Uani 1 1 d . . . . .
H6 H 0.661243 0.291694 0.321563 0.077 Uiso 1 1 calc R U . . .
C16 C -0.1785(11) 0.6263(6) 0.9350(3) 0.0704(16) Uani 1 1 d . . . . .
H16 H -0.296719 0.602873 0.965400 0.084 Uiso 1 1 calc R U . . .
C15 C -0.0396(11) 0.5027(6) 0.9068(3) 0.0690(16) Uani 1 1 d . . . . .
H15 H -0.064976 0.395726 0.918525 0.083 Uiso 1 1 calc R U . . .
C20 C -0.2723(13) 1.0668(7) 0.9326(3) 0.0863(19) Uani 1 1 d . . . . .
H20A H -0.329257 1.057361 0.886136 0.129 Uiso 1 1 calc R U . . .
H20B H -0.101262 1.117804 0.939077 0.129 Uiso 1 1 calc R U . . .
H20C H -0.373409 1.136739 0.961224 0.129 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
S1 C7 1.728(5) . ?
S1 C4 1.733(5) . ?
O1 C8 1.373(5) . ?
O1 C11 1.383(6) . ?
O2 C13 1.339(5) . ?
O2 C12 1.463(5) . ?
O4 C17 1.366(5) . ?
O4 C20 1.430(6) . ?
N1 C5 1.404(6) . ?
N1 C7 1.285(5) . ?
O3 C13 1.211(5) . ?
C8 C7 1.456(7) . ?
C8 C9 1.354(7) . ?
C5 C4 1.391(6) . ?
C5 C6 1.382(6) . ?
C17 C18 1.376(6) . ?
C17 C16 1.387(6) . ?
C13 C14 1.478(6) . ?
C4 C3 1.400(7) . ?
C19 H19 0.9300 . ?
C19 C14 1.383(6) . ?
C19 C18 1.380(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.415(6) . ?
C14 C15 1.398(6) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C11 1.483(6) . ?
C11 C10 1.328(6) . ?
C18 H18 0.9300 . ?
C2 H2 0.9300 . ?
C2 C3 1.365(6) . ?
C2 C1 1.369(7) . ?
C10 H10 0.9300 . ?
C3 H3 0.9300 . ?
C1 H1 0.9300 . ?
C1 C6 1.378(8) . ?
C6 H6 0.9300 . ?
C16 H16 0.9300 . ?
C16 C15 1.366(7) . ?
C15 H15 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 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
C7 S1 C4 88.4(2) . . ?
C8 O1 C11 106.1(4) . . ?
C13 O2 C12 115.4(3) . . ?
C17 O4 C20 118.5(4) . . ?
C7 N1 C5 108.6(4) . . ?
O1 C8 C7 115.7(4) . . ?
C9 C8 O1 109.9(5) . . ?
C9 C8 C7 134.4(4) . . ?
C4 C5 N1 115.5(4) . . ?
C6 C5 N1 125.6(4) . . ?
C6 C5 C4 118.8(5) . . ?
N1 C7 S1 118.2(4) . . ?
N1 C7 C8 123.1(4) . . ?
C8 C7 S1 118.7(3) . . ?
O4 C17 C18 124.7(4) . . ?
O4 C17 C16 115.5(4) . . ?
C18 C17 C16 119.7(4) . . ?
O2 C13 C14 112.9(3) . . ?
O3 C13 O2 122.2(4) . . ?
O3 C13 C14 124.8(4) . . ?
C5 C4 S1 109.3(4) . . ?
C5 C4 C3 121.7(4) . . ?
C3 C4 S1 128.9(4) . . ?
C14 C19 H19 118.8 . . ?
C18 C19 H19 118.8 . . ?
C18 C19 C14 122.4(4) . . ?
C8 C9 H9 126.8 . . ?
C8 C9 C10 106.3(4) . . ?
C10 C9 H9 126.8 . . ?
C19 C14 C13 123.8(4) . . ?
C19 C14 C15 116.9(4) . . ?
C15 C14 C13 119.3(4) . . ?
O2 C12 H12A 109.9 . . ?
O2 C12 H12B 109.9 . . ?
O2 C12 C11 108.9(3) . . ?
H12A C12 H12B 108.3 . . ?
C11 C12 H12A 109.9 . . ?
C11 C12 H12B 109.9 . . ?
O1 C11 C12 114.5(4) . . ?
C10 C11 O1 109.9(4) . . ?
C10 C11 C12 135.5(5) . . ?
C17 C18 C19 119.3(4) . . ?
C17 C18 H18 120.4 . . ?
C19 C18 H18 120.4 . . ?
C3 C2 H2 119.3 . . ?
C3 C2 C1 121.4(5) . . ?
C1 C2 H2 119.3 . . ?
C9 C10 H10 126.1 . . ?
C11 C10 C9 107.8(5) . . ?
C11 C10 H10 126.1 . . ?
C4 C3 H3 121.2 . . ?
C2 C3 C4 117.6(5) . . ?
C2 C3 H3 121.2 . . ?
C2 C1 H1 119.4 . . ?
C2 C1 C6 121.2(5) . . ?
C6 C1 H1 119.4 . . ?
C5 C6 H6 120.4 . . ?
C1 C6 C5 119.2(5) . . ?
C1 C6 H6 120.4 . . ?
C17 C16 H16 119.9 . . ?
C15 C16 C17 120.2(4) . . ?
C15 C16 H16 119.9 . . ?
C14 C15 H15 119.2 . . ?
C16 C15 C14 121.5(4) . . ?
C16 C15 H15 119.2 . . ?
O4 C20 H20A 109.5 . . ?
O4 C20 H20B 109.5 . . ?
O4 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?

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
S1 C4 C3 C2 178.0(3) . . . . ?
O1 C8 C7 S1 1.8(5) . . . . ?
O1 C8 C7 N1 -177.3(3) . . . . ?
O1 C8 C9 C10 0.3(5) . . . . ?
O1 C11 C10 C9 0.3(5) . . . . ?
O2 C13 C14 C19 -8.5(7) . . . . ?
O2 C13 C14 C15 170.6(5) . . . . ?
O2 C12 C11 O1 -92.0(5) . . . . ?
O2 C12 C11 C10 91.1(6) . . . . ?
O4 C17 C18 C19 179.9(5) . . . . ?
O4 C17 C16 C15 -179.8(5) . . . . ?
N1 C5 C4 S1 -0.2(5) . . . . ?
N1 C5 C4 C3 179.0(4) . . . . ?
N1 C5 C6 C1 -178.2(5) . . . . ?
O3 C13 C14 C19 173.1(5) . . . . ?
O3 C13 C14 C15 -7.7(9) . . . . ?
C8 O1 C11 C12 -177.8(3) . . . . ?
C8 O1 C11 C10 -0.1(5) . . . . ?
C8 C9 C10 C11 -0.4(5) . . . . ?
C5 N1 C7 S1 -1.1(5) . . . . ?
C5 N1 C7 C8 178.0(4) . . . . ?
C5 C4 C3 C2 -1.1(7) . . . . ?
C7 S1 C4 C5 -0.3(3) . . . . ?
C7 S1 C4 C3 -179.5(4) . . . . ?
C7 N1 C5 C4 0.8(5) . . . . ?
C7 N1 C5 C6 178.7(4) . . . . ?
C7 C8 C9 C10 -176.5(4) . . . . ?
C17 C16 C15 C14 0.0(9) . . . . ?
C13 O2 C12 C11 169.6(4) . . . . ?
C13 C14 C15 C16 -178.3(5) . . . . ?
C4 S1 C7 N1 0.9(3) . . . . ?
C4 S1 C7 C8 -178.3(3) . . . . ?
C4 C5 C6 C1 -0.3(7) . . . . ?
C19 C14 C15 C16 0.9(9) . . . . ?
C9 C8 C7 S1 178.5(4) . . . . ?
C9 C8 C7 N1 -0.6(8) . . . . ?
C14 C19 C18 C17 -0.4(8) . . . . ?
C12 O2 C13 O3 -2.6(7) . . . . ?
C12 O2 C13 C14 178.9(4) . . . . ?
C12 C11 C10 C9 177.3(5) . . . . ?
C11 O1 C8 C7 177.4(3) . . . . ?
C11 O1 C8 C9 -0.1(5) . . . . ?
C18 C17 C16 C15 -1.1(9) . . . . ?
C18 C19 C14 C13 178.5(5) . . . . ?
C18 C19 C14 C15 -0.7(8) . . . . ?
C2 C1 C6 C5 -0.2(8) . . . . ?
C3 C2 C1 C6 0.1(8) . . . . ?
C1 C2 C3 C4 0.5(7) . . . . ?
C6 C5 C4 S1 -178.2(3) . . . . ?
C6 C5 C4 C3 1.0(7) . . . . ?
C16 C17 C18 C19 1.3(8) . . . . ?
C20 O4 C17 C18 3.7(8) . . . . ?
C20 O4 C17 C16 -177.7(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
