# Supplementary Information (SI) for RSC Advances.
# 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 
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data_25077
_database_code_depnum_ccdc_archive 'CCDC 2479416'
loop_
_audit_author_name
_audit_author_address
'Nobuyuki Yamamoto'
;University of Oklahoma
United States of America
;
_audit_update_record             
;
2025-08-10 deposited with the CCDC.	2026-03-18 downloaded from the CCDC.
;
_audit_creation_date             2025-08-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2014/7
loop_
_audit_author_email
''
nobyama@ou.edu
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H22 N4 O4 S2'
_chemical_formula_sum            'C23 H22 N4 O4 S2'
_chemical_formula_weight         482.56
_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                   21.5245(9)
_cell_length_b                   8.0424(3)
_cell_length_c                   12.9761(5)
_cell_angle_alpha                90
_cell_angle_beta                 97.0210(10)
_cell_angle_gamma                90
_cell_volume                     2229.43(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9814
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.41
_cell_measurement_theta_min      2.71
_shelx_estimated_absorpt_T_max   0.979
_shelx_estimated_absorpt_T_min   0.851
_exptl_absorpt_coefficient_mu    0.278
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.4358
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1542 before and 0.1042 after correction.
The Ratio of minimum to maximum transmission is 0.5847.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1008
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 -2.00 -2.00 0.2330
1.00 0.00 -2.00 0.0940
0.00 1.00 -1.00 0.2320
1.00 0.00 0.00 0.0390
-1.00 0.00 0.00 0.0310
0.00 -1.00 1.00 0.2690
-1.00 2.00 2.00 0.2450
-1.00 0.00 2.00 0.0830

_exptl_crystal_recrystallization_method 
'Vapor diffusion of hexane into dichloromethane solution.'
_exptl_crystal_size_max          0.598
_exptl_crystal_size_mid          0.202
_exptl_crystal_size_min          0.078
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0639
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            44956
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.020
_diffrn_reflns_theta_min         2.706
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'PHOTON II'
_diffrn_detector_area_resol_mean '7.41 pixels/mm'
_diffrn_detector_type            CPAD
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_current           '1.0 mA'
_diffrn_source_power             '50 W'
_diffrn_source_type              'Incoatec I\mS 2.0 High Brilliance'
_diffrn_source_voltage           '50.0 kV'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4099
_reflns_number_total             4350
_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       'SAINT V8.41 (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.41 (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.436
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4350
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0375
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0465P)²+1.9118P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0985
_refine_ls_wR_factor_ref         0.1004
_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 Ternary CH refined with riding coordinates:
 C14(H14)
2.b Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C17(H17A,H17B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C20(H20), C12(H12), C5(H5), C9(H9), C19(H19), C21(H21),
 C22(H22), C4(H4A), C6(H6), C11(H11)
2.d Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.82265(2) 0.26390(5) 0.36621(3) 0.01493(12) Uani 1 1 d . . . . .
S2 S 0.70464(2) 0.81574(5) 0.27873(3) 0.01817(12) Uani 1 1 d . . . . .
O2 O 0.86360(6) 0.19215(15) 0.44994(10) 0.0220(3) Uani 1 1 d . . . . .
O1 O 0.81048(6) 0.17811(14) 0.26850(10) 0.0206(3) Uani 1 1 d . . . . .
N1 N 0.85156(6) 0.44245(17) 0.33890(10) 0.0141(3) Uani 1 1 d . . . . .
N4 N 0.84629(6) 0.51639(18) 0.15383(11) 0.0158(3) Uani 1 1 d . . . . .
O4 O 0.59195(7) 0.8136(2) 0.33277(12) 0.0397(4) Uani 1 1 d . . . . .
N2 N 0.77465(6) 0.82170(18) 0.23052(11) 0.0158(3) Uani 1 1 d . . . . .
C15 C 0.82684(7) 0.71795(19) 0.27977(12) 0.0135(3) Uani 1 1 d . . . . .
C14 C 0.81762(7) 0.53246(19) 0.24819(12) 0.0135(3) Uani 1 1 d . . . . .
H14 H 0.7723 0.5016 0.2371 0.016 Uiso 1 1 calc R U . . .
C18 C 0.89406(7) 0.6348(2) 0.15712(12) 0.0149(3) Uani 1 1 d . . . . .
C3 C 0.56358(8) 0.5420(2) 0.11873(15) 0.0244(4) Uani 1 1 d . . . . .
H3 H 0.5217 0.5122 0.1265 0.029 Uiso 1 1 calc R U . . .
C16 C 0.83694(8) 0.7174(2) 0.39834(13) 0.0166(3) Uani 1 1 d . . . . .
H16A H 0.8604 0.8173 0.4255 0.020 Uiso 1 1 calc R U . . .
H16B H 0.7965 0.7130 0.4274 0.020 Uiso 1 1 calc R U . . .
C23 C 0.88485(7) 0.7593(2) 0.22873(13) 0.0147(3) Uani 1 1 d . . . . .
N3 N 0.56370(7) 0.7174(2) 0.27079(13) 0.0289(4) Uani 1 1 d . . . . .
O3 O 0.50894(7) 0.6770(2) 0.27481(14) 0.0474(5) Uani 1 1 d . . . . .
C8 C 0.69564(8) 0.3022(2) 0.33970(14) 0.0191(3) Uani 1 1 d . . . . .
H8 H 0.6969 0.2662 0.2702 0.023 Uiso 1 1 calc R U . . .
C2 C 0.59674(8) 0.6503(2) 0.18917(14) 0.0205(4) Uani 1 1 d . . . . .
C10 C 0.63737(8) 0.4083(2) 0.47348(15) 0.0247(4) Uani 1 1 d . . . . .
C7 C 0.75020(7) 0.3052(2) 0.40997(13) 0.0158(3) Uani 1 1 d . . . . .
C17 C 0.87503(8) 0.5596(2) 0.42420(13) 0.0172(3) Uani 1 1 d . . . . .
H17A H 0.9203 0.5811 0.4247 0.021 Uiso 1 1 calc R U . . .
H17B H 0.8676 0.5148 0.4927 0.021 Uiso 1 1 calc R U . . .
C20 C 0.98566(8) 0.7741(2) 0.11641(14) 0.0226(4) Uani 1 1 d . . . . .
H20 H 1.0205 0.7806 0.0782 0.027 Uiso 1 1 calc R U . . .
C12 C 0.74849(8) 0.3553(2) 0.51250(14) 0.0201(4) Uani 1 1 d . . . . .
H12 H 0.7855 0.3540 0.5607 0.024 Uiso 1 1 calc R U . . .
C5 C 0.65311(8) 0.5261(2) 0.02738(14) 0.0235(4) Uani 1 1 d . . . . .
H5 H 0.6724 0.4844 -0.0294 0.028 Uiso 1 1 calc R U . . .
C9 C 0.63954(8) 0.3523(2) 0.37256(15) 0.0226(4) Uani 1 1 d . . . . .
H9 H 0.6021 0.3482 0.3255 0.027 Uiso 1 1 calc R U . . .
C1 C 0.65932(8) 0.6948(2) 0.18260(13) 0.0169(3) Uani 1 1 d . . . . .
C19 C 0.94474(8) 0.6400(2) 0.09997(13) 0.0185(3) Uani 1 1 d . . . . .
H19 H 0.9512 0.5551 0.0515 0.022 Uiso 1 1 calc R U . . .
C21 C 0.97676(8) 0.8986(2) 0.18718(14) 0.0240(4) Uani 1 1 d . . . . .
H21 H 1.0054 0.9887 0.1967 0.029 Uiso 1 1 calc R U . . .
C22 C 0.92586(8) 0.8922(2) 0.24477(14) 0.0193(4) Uani 1 1 d . . . . .
H22 H 0.9196 0.9768 0.2936 0.023 Uiso 1 1 calc R U . . .
C4 C 0.59181(8) 0.4792(2) 0.03857(15) 0.0264(4) Uani 1 1 d . . . . .
H4A H 0.5699 0.4040 -0.0093 0.032 Uiso 1 1 calc R U . . .
C6 C 0.68607(8) 0.6320(2) 0.09753(13) 0.0191(3) Uani 1 1 d . . . . .
H6 H 0.7276 0.6628 0.0880 0.023 Uiso 1 1 calc R U . . .
C11 C 0.69206(8) 0.4070(2) 0.54308(14) 0.0235(4) Uani 1 1 d . . . . .
H11 H 0.6907 0.4422 0.6127 0.028 Uiso 1 1 calc R U . . .
C13 C 0.57689(9) 0.4686(3) 0.50746(18) 0.0355(5) Uani 1 1 d . . . . .
H13A H 0.5765 0.5905 0.5080 0.053 Uiso 1 1 calc R U . . .
H13B H 0.5731 0.4270 0.5774 0.053 Uiso 1 1 calc R U . . .
H13C H 0.5417 0.4277 0.4591 0.053 Uiso 1 1 calc R U . . .
H2 H 0.7863(10) 0.925(3) 0.2285(16) 0.023(5) Uiso 1 1 d . . . . .
H4 H 0.8534(10) 0.422(3) 0.1319(16) 0.021(5) Uiso 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
S1 O2 1.4340(13) . ?
S1 O1 1.4392(13) . ?
S1 N1 1.6213(14) . ?
S1 C7 1.7554(16) . ?
S2 N2 1.7015(14) . ?
S2 C1 1.7762(17) . ?
N1 C14 1.494(2) . ?
N1 C17 1.494(2) . ?
N4 C14 1.443(2) . ?
N4 C18 1.398(2) . ?
N4 H4 0.83(2) . ?
O4 N3 1.223(2) . ?
N2 C15 1.480(2) . ?
N2 H2 0.87(2) . ?
C15 C14 1.553(2) . ?
C15 C16 1.527(2) . ?
C15 C23 1.520(2) . ?
C14 H14 1.0000 . ?
C18 C23 1.397(2) . ?
C18 C19 1.393(2) . ?
C3 H3 0.9500 . ?
C3 C2 1.395(3) . ?
C3 C4 1.364(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.526(2) . ?
C23 C22 1.385(2) . ?
N3 O3 1.230(2) . ?
N3 C2 1.450(2) . ?
C8 H8 0.9500 . ?
C8 C7 1.396(2) . ?
C8 C9 1.388(2) . ?
C2 C1 1.406(2) . ?
C10 C9 1.391(3) . ?
C10 C11 1.394(3) . ?
C10 C13 1.505(2) . ?
C7 C12 1.395(2) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C20 H20 0.9500 . ?
C20 C19 1.392(3) . ?
C20 C21 1.387(3) . ?
C12 H12 0.9500 . ?
C12 C11 1.387(2) . ?
C5 H5 0.9500 . ?
C5 C4 1.397(3) . ?
C5 C6 1.378(3) . ?
C9 H9 0.9500 . ?
C1 C6 1.400(2) . ?
C19 H19 0.9500 . ?
C21 H21 0.9500 . ?
C21 C22 1.401(2) . ?
C22 H22 0.9500 . ?
C4 H4A 0.9500 . ?
C6 H6 0.9500 . ?
C11 H11 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?

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
O2 S1 O1 120.23(8) . . ?
O2 S1 N1 107.78(7) . . ?
O2 S1 C7 108.62(8) . . ?
O1 S1 N1 105.39(7) . . ?
O1 S1 C7 107.61(8) . . ?
N1 S1 C7 106.43(7) . . ?
N2 S2 C1 101.09(7) . . ?
C14 N1 S1 115.94(10) . . ?
C17 N1 S1 120.05(11) . . ?
C17 N1 C14 111.51(12) . . ?
C14 N4 H4 119.3(15) . . ?
C18 N4 C14 107.60(13) . . ?
C18 N4 H4 117.7(15) . . ?
S2 N2 H2 108.1(14) . . ?
C15 N2 S2 119.01(11) . . ?
C15 N2 H2 110.2(14) . . ?
N2 C15 C14 111.20(13) . . ?
N2 C15 C16 116.33(13) . . ?
N2 C15 C23 108.00(13) . . ?
C16 C15 C14 105.12(13) . . ?
C23 C15 C14 100.42(12) . . ?
C23 C15 C16 114.59(13) . . ?
N1 C14 C15 102.89(12) . . ?
N1 C14 H14 111.5 . . ?
N4 C14 N1 113.98(13) . . ?
N4 C14 C15 104.82(12) . . ?
N4 C14 H14 111.5 . . ?
C15 C14 H14 111.5 . . ?
C23 C18 N4 110.19(14) . . ?
C19 C18 N4 128.69(15) . . ?
C19 C18 C23 121.11(15) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C4 C3 C2 119.41(16) . . ?
C15 C16 H16A 111.1 . . ?
C15 C16 H16B 111.1 . . ?
H16A C16 H16B 109.1 . . ?
C17 C16 C15 103.32(13) . . ?
C17 C16 H16A 111.1 . . ?
C17 C16 H16B 111.1 . . ?
C18 C23 C15 108.88(14) . . ?
C22 C23 C15 130.22(15) . . ?
C22 C23 C18 120.90(15) . . ?
O4 N3 O3 122.77(17) . . ?
O4 N3 C2 117.83(15) . . ?
O3 N3 C2 119.40(17) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 H8 120.4 . . ?
C9 C8 C7 119.20(16) . . ?
C3 C2 N3 116.98(16) . . ?
C3 C2 C1 122.46(16) . . ?
C1 C2 N3 120.56(16) . . ?
C9 C10 C11 118.99(16) . . ?
C9 C10 C13 120.67(18) . . ?
C11 C10 C13 120.33(18) . . ?
C8 C7 S1 119.67(13) . . ?
C12 C7 S1 119.43(13) . . ?
C12 C7 C8 120.65(15) . . ?
N1 C17 C16 103.75(13) . . ?
N1 C17 H17A 111.0 . . ?
N1 C17 H17B 111.0 . . ?
C16 C17 H17A 111.0 . . ?
C16 C17 H17B 111.0 . . ?
H17A C17 H17B 109.0 . . ?
C19 C20 H20 119.2 . . ?
C21 C20 H20 119.2 . . ?
C21 C20 C19 121.62(16) . . ?
C7 C12 H12 120.5 . . ?
C11 C12 C7 119.06(16) . . ?
C11 C12 H12 120.5 . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C6 C5 C4 120.99(17) . . ?
C8 C9 C10 120.91(17) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 H9 119.5 . . ?
C2 C1 S2 123.00(13) . . ?
C6 C1 S2 120.52(13) . . ?
C6 C1 C2 116.41(16) . . ?
C18 C19 H19 121.2 . . ?
C20 C19 C18 117.63(16) . . ?
C20 C19 H19 121.2 . . ?
C20 C21 H21 119.8 . . ?
C20 C21 C22 120.47(16) . . ?
C22 C21 H21 119.8 . . ?
C23 C22 C21 118.27(16) . . ?
C23 C22 H22 120.9 . . ?
C21 C22 H22 120.9 . . ?
C3 C4 C5 119.58(17) . . ?
C3 C4 H4A 120.2 . . ?
C5 C4 H4A 120.2 . . ?
C5 C6 C1 121.05(16) . . ?
C5 C6 H6 119.5 . . ?
C1 C6 H6 119.5 . . ?
C10 C11 H11 119.4 . . ?
C12 C11 C10 121.12(17) . . ?
C12 C11 H11 119.4 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C6 H6 N2 0.95 2.37 2.853(2) 111.0 .
N2 H2 O1 0.87(2) 2.15(2) 2.9935(19) 163.8(19) 1_565
N4 H4 O2 0.83(2) 2.57(2) 3.1926(18) 133.0(18) 4_565

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 N1 C14 N4 -100.08(13) . . . . ?
S1 N1 C14 C15 147.04(10) . . . . ?
S1 N1 C17 C16 -122.80(12) . . . . ?
S1 C7 C12 C11 172.27(14) . . . . ?
S2 N2 C15 C14 76.09(15) . . . . ?
S2 N2 C15 C16 -44.18(18) . . . . ?
S2 N2 C15 C23 -174.64(11) . . . . ?
S2 C1 C6 C5 174.24(14) . . . . ?
O2 S1 N1 C14 176.05(11) . . . . ?
O2 S1 N1 C17 -45.15(13) . . . . ?
O2 S1 C7 C8 -150.93(13) . . . . ?
O2 S1 C7 C12 34.79(16) . . . . ?
O1 S1 N1 C14 46.51(12) . . . . ?
O1 S1 N1 C17 -174.69(11) . . . . ?
O1 S1 C7 C8 -19.30(16) . . . . ?
O1 S1 C7 C12 166.42(13) . . . . ?
N1 S1 C7 C8 93.27(14) . . . . ?
N1 S1 C7 C12 -81.00(15) . . . . ?
N4 C18 C23 C15 1.65(18) . . . . ?
N4 C18 C23 C22 -179.14(15) . . . . ?
N4 C18 C19 C20 178.89(16) . . . . ?
O4 N3 C2 C3 -179.46(18) . . . . ?
O4 N3 C2 C1 0.3(3) . . . . ?
N2 S2 C1 C2 178.17(14) . . . . ?
N2 S2 C1 C6 1.24(16) . . . . ?
N2 C15 C14 N1 -152.30(12) . . . . ?
N2 C15 C14 N4 88.25(15) . . . . ?
N2 C15 C16 C17 160.21(13) . . . . ?
N2 C15 C23 C18 -101.47(15) . . . . ?
N2 C15 C23 C22 79.4(2) . . . . ?
C15 C16 C17 N1 -32.97(15) . . . . ?
C15 C23 C22 C21 179.12(16) . . . . ?
C14 N1 C17 C16 17.65(16) . . . . ?
C14 N4 C18 C23 -19.50(18) . . . . ?
C14 N4 C18 C19 161.23(16) . . . . ?
C14 C15 C16 C17 36.73(15) . . . . ?
C14 C15 C23 C18 15.04(16) . . . . ?
C14 C15 C23 C22 -164.07(17) . . . . ?
C18 N4 C14 N1 -83.15(16) . . . . ?
C18 N4 C14 C15 28.58(16) . . . . ?
C18 C23 C22 C21 0.1(2) . . . . ?
C3 C2 C1 S2 -173.50(14) . . . . ?
C3 C2 C1 C6 3.6(3) . . . . ?
C16 C15 C14 N1 -25.60(15) . . . . ?
C16 C15 C14 N4 -145.05(13) . . . . ?
C16 C15 C23 C18 127.11(15) . . . . ?
C16 C15 C23 C22 -52.0(2) . . . . ?
C23 C15 C14 N1 93.61(13) . . . . ?
C23 C15 C14 N4 -25.85(15) . . . . ?
C23 C15 C16 C17 -72.52(16) . . . . ?
C23 C18 C19 C20 -0.3(2) . . . . ?
N3 C2 C1 S2 6.8(2) . . . . ?
N3 C2 C1 C6 -176.19(16) . . . . ?
O3 N3 C2 C3 0.1(3) . . . . ?
O3 N3 C2 C1 179.82(18) . . . . ?
C8 C7 C12 C11 -1.9(3) . . . . ?
C2 C3 C4 C5 -0.9(3) . . . . ?
C2 C1 C6 C5 -2.9(2) . . . . ?
C7 S1 N1 C14 -67.59(12) . . . . ?
C7 S1 N1 C17 71.21(13) . . . . ?
C7 C8 C9 C10 1.3(3) . . . . ?
C7 C12 C11 C10 0.5(3) . . . . ?
C17 N1 C14 N4 117.72(14) . . . . ?
C17 N1 C14 C15 4.83(16) . . . . ?
C20 C21 C22 C23 -0.3(3) . . . . ?
C9 C8 C7 S1 -173.15(13) . . . . ?
C9 C8 C7 C12 1.0(3) . . . . ?
C9 C10 C11 C12 1.8(3) . . . . ?
C1 S2 N2 C15 -105.13(13) . . . . ?
C19 C18 C23 C15 -179.01(15) . . . . ?
C19 C18 C23 C22 0.2(2) . . . . ?
C19 C20 C21 C22 0.2(3) . . . . ?
C21 C20 C19 C18 0.1(3) . . . . ?
C4 C3 C2 N3 178.05(17) . . . . ?
C4 C3 C2 C1 -1.7(3) . . . . ?
C4 C5 C6 C1 0.5(3) . . . . ?
C6 C5 C4 C3 1.5(3) . . . . ?
C11 C10 C9 C8 -2.7(3) . . . . ?
C13 C10 C9 C8 177.65(18) . . . . ?
C13 C10 C11 C12 -178.58(18) . . . . ?

_olex2_date_sample_data_collection 2025-07-28
_olex2_date_sample_submission    2025-07-28
_olex2_exptl_crystal_mounting_method 
'Crystal mounted on a MiTeGen MicroMount using paratone oil.'
_olex2_submission_original_sample_id PK_DH_05_76
_olex2_submission_special_instructions 'No special instructions were received'
