# Supplementary Information (SI) for ChemComm.
# 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_145
_database_code_depnum_ccdc_archive 'CCDC 2516957'
loop_
_audit_author_name
_audit_author_address
'Nengzhong Wang'
;China Three Gorges University
China
;
_audit_update_record             
;
2025-12-18 deposited with the CCDC.	2026-03-30 downloaded from the CCDC.
;
_audit_creation_date             2025-02-17
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H26 N2 O6 S2'
_chemical_formula_sum            'C26 H26 N2 O6 S2'
_chemical_formula_weight         526.61
_chemical_absolute_configuration unk
_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'

_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           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.2302(3)
_cell_length_b                   25.9843(8)
_cell_length_c                   10.4917(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2516.33(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8548
_cell_measurement_temperature    169.99(10)
_cell_measurement_theta_max      73.1720
_cell_measurement_theta_min      3.3410
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.299
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66153
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.15
_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  0.0716
_diffrn_reflns_av_unetI/netI     0.0484
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            18700
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.619
_diffrn_reflns_theta_min         3.402
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -117.00  -8.00   1.00    1.37    --  -40.73 -77.00 -30.00  109
  2  ω      1.00  82.00   1.00    1.37    --   40.73 -99.00   0.00   81
  3  ω     16.00 115.00   1.00    1.37    --   40.73  38.00-120.00   99
  4  ω     79.00 178.00   1.00    5.46    --  106.95  30.00  60.00   99
  5  ω     54.00 178.00   1.00    5.46    --  106.95  15.00 150.00  124
  6  ω     34.00 121.00   1.00    5.46    --  106.95-125.00-120.00   87
  7  ω     94.00 178.00   1.00    5.46    --  106.95 125.00-180.00   84
  8  ω     35.00 136.00   1.00    5.46    --  106.95 -61.00  60.00  101
  9  ω   -117.00  -8.00   1.00    1.37    --  -40.73 -77.00  90.00  109
 10  ω     69.00 118.00   1.00    1.37    --   40.73 163.00 -55.00   49
 11  ω     54.00 178.00   1.00    5.46    --  106.95  15.00 -30.00  124
 12  ω     81.00 178.00   1.00    5.46    --  106.95  45.00-150.00   97
 13  ω     74.00 104.00   1.00    5.46    --  106.95  77.00   0.00   30
 14  ω     35.00 136.00   1.00    5.46    --  106.95 -61.00-120.00  101
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0218665000
_diffrn_orient_matrix_UB_12      -0.0216481000
_diffrn_orient_matrix_UB_13      -0.1353839000
_diffrn_orient_matrix_UB_21      0.0187423000
_diffrn_orient_matrix_UB_22      0.0544294000
_diffrn_orient_matrix_UB_23      -0.0557280000
_diffrn_orient_matrix_UB_31      0.1643955000
_diffrn_orient_matrix_UB_32      -0.0091099000
_diffrn_orient_matrix_UB_33      -0.0115943000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.741
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.977
_reflns_number_gt                4637
_reflns_number_total             5018
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.464
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.077
_refine_ls_abs_structure_details 
;
 Flack x determined using 1798 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.153(15)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         5018
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0648
_refine_ls_restrained_S_all      1.066
_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)+(0.0826P)²+2.9199P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1683
_refine_ls_wR_factor_ref         0.1732
_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:
 C7(H7), C8(H8), C9(H9)
2.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C14(H14), C15(H15), C17(H17), C18(H18),
 C22(H22), C23(H23), C25(H25), C26(H26)
2.d Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C27(H27A,H27B,H27C)
;
_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 0.24617(14) 0.45847(5) 0.73460(11) 0.0336(3) Uani 1 1 d . . . . .
S2 S 0.45063(17) 0.69055(5) 0.63965(18) 0.0481(4) Uani 1 1 d . . . . .
O1 O 0.3838(6) 0.73553(17) 0.6888(6) 0.0616(14) Uani 1 1 d . . . . .
O2 O 0.5977(5) 0.67975(18) 0.6700(5) 0.0589(13) Uani 1 1 d . . . . .
O3 O 0.6594(5) 0.52476(19) 0.6120(4) 0.0523(11) Uani 1 1 d . . . . .
O4 O 0.6909(5) 0.5077(2) 0.8180(4) 0.0543(12) Uani 1 1 d . . . . .
O5 O 0.1333(4) 0.45768(15) 0.6412(4) 0.0380(8) Uani 1 1 d . . . . .
O6 O 0.2214(5) 0.43868(15) 0.8574(4) 0.0446(10) Uani 1 1 d . . . . .
N1 N 0.3559(6) 0.64061(19) 0.6928(5) 0.0417(11) Uani 1 1 d . . . . .
N2 N 0.2869(5) 0.51895(17) 0.7506(4) 0.0354(10) Uani 1 1 d . . . . .
C1 C 0.2033(7) 0.6384(2) 0.6738(6) 0.0410(13) Uani 1 1 d . . . . .
C2 C 0.1015(8) 0.6779(2) 0.6899(7) 0.0516(16) Uani 1 1 d . . . . .
H2 H 0.130089 0.711020 0.718596 0.062 Uiso 1 1 calc R U . . .
C3 C -0.0418(7) 0.6671(2) 0.6628(7) 0.0533(17) Uani 1 1 d . . . . .
H3 H -0.112159 0.693562 0.670955 0.064 Uiso 1 1 calc R U . . .
C4 C -0.0852(7) 0.6186(2) 0.6242(7) 0.0477(14) Uani 1 1 d . . . . .
H4 H -0.184203 0.612125 0.605081 0.057 Uiso 1 1 calc R U . . .
C5 C 0.0161(7) 0.5793(2) 0.6133(6) 0.0402(12) Uani 1 1 d . . . . .
H5 H -0.012941 0.545809 0.587508 0.048 Uiso 1 1 calc R U . . .
C6 C 0.1587(6) 0.5895(2) 0.6403(6) 0.0377(12) Uani 1 1 d . . . . .
C7 C 0.2869(6) 0.5535(2) 0.6394(5) 0.0355(11) Uani 1 1 d . . . . .
H7 H 0.293101 0.533785 0.557733 0.043 Uiso 1 1 calc R U . . .
C8 C 0.4203(6) 0.5891(2) 0.6580(6) 0.0357(11) Uani 1 1 d . . . . .
H8 H 0.479772 0.591356 0.578569 0.043 Uiso 1 1 calc R U . . .
C9 C 0.5068(6) 0.5660(2) 0.7680(6) 0.0385(12) Uani 1 1 d . . . . .
H9 H 0.549668 0.594216 0.820722 0.046 Uiso 1 1 calc R U . . .
C10 C 0.6264(6) 0.5308(2) 0.7200(6) 0.0408(12) Uani 1 1 d . . . . .
C12 C 0.3935(6) 0.5368(2) 0.8462(5) 0.0386(11) Uani 1 1 d . . . . .
H12A H 0.438049 0.507218 0.891145 0.046 Uiso 1 1 calc R U . . .
H12B H 0.347256 0.559649 0.909685 0.046 Uiso 1 1 calc R U . . .
C13 C 0.3940(6) 0.4236(2) 0.6699(5) 0.0352(11) Uani 1 1 d . . . . .
C14 C 0.4640(7) 0.3878(2) 0.7445(6) 0.0422(12) Uani 1 1 d . . . . .
H14 H 0.441558 0.384524 0.832518 0.051 Uiso 1 1 calc R U . . .
C15 C 0.5688(7) 0.3565(2) 0.6881(7) 0.0494(15) Uani 1 1 d . . . . .
H15 H 0.617089 0.331429 0.738668 0.059 Uiso 1 1 calc R U . . .
C16 C 0.6041(7) 0.3609(2) 0.5605(7) 0.0483(14) Uani 1 1 d . . . . .
C17 C 0.4289(6) 0.4302(2) 0.5431(5) 0.0377(12) Uani 1 1 d . . . . .
H17 H 0.381132 0.455600 0.493386 0.045 Uiso 1 1 calc R U . . .
C18 C 0.5358(7) 0.3989(2) 0.4891(6) 0.0446(13) Uani 1 1 d . . . . .
H18 H 0.562002 0.403640 0.402333 0.053 Uiso 1 1 calc R U . . .
C19 C 0.7134(10) 0.3256(3) 0.4986(10) 0.074(2) Uani 1 1 d . . . . .
H19A H 0.798924 0.345526 0.473379 0.111 Uiso 1 1 calc R U . . .
H19B H 0.670176 0.309640 0.423005 0.111 Uiso 1 1 calc R U . . .
H19C H 0.742051 0.298787 0.559187 0.111 Uiso 1 1 calc R U . . .
C20 C 0.8071(8) 0.4722(3) 0.7886(8) 0.0604(19) Uani 1 1 d . . . . .
H20A H 0.776402 0.449080 0.719788 0.091 Uiso 1 1 calc R U . . .
H20B H 0.830503 0.451861 0.864542 0.091 Uiso 1 1 calc R U . . .
H20C H 0.892903 0.491477 0.761457 0.091 Uiso 1 1 calc R U . . .
C21 C 0.4303(7) 0.6899(2) 0.4733(7) 0.0469(14) Uani 1 1 d . . . . .
C22 C 0.5349(8) 0.6666(3) 0.3977(8) 0.0559(18) Uani 1 1 d . . . . .
H22 H 0.621137 0.653495 0.435037 0.067 Uiso 1 1 calc R U . . .
C23 C 0.5128(8) 0.6627(3) 0.2687(8) 0.0578(18) Uani 1 1 d . . . . .
H23 H 0.584143 0.646536 0.217164 0.069 Uiso 1 1 calc R U . . .
C24 C 0.3870(9) 0.6822(2) 0.2116(8) 0.0556(17) Uani 1 1 d . . . . .
C25 C 0.3058(8) 0.7102(2) 0.4187(7) 0.0489(15) Uani 1 1 d . . . . .
H25 H 0.234787 0.726448 0.470424 0.059 Uiso 1 1 calc R U . . .
C26 C 0.2861(8) 0.7065(2) 0.2888(7) 0.0527(16) Uani 1 1 d . . . . .
H26 H 0.201550 0.720869 0.251403 0.063 Uiso 1 1 calc R U . . .
C27 C 0.3627(11) 0.6774(3) 0.0710(9) 0.068(2) Uani 1 1 d . . . . .
H27A H 0.258462 0.677681 0.053247 0.103 Uiso 1 1 calc R U . . .
H27B H 0.404609 0.644934 0.040696 0.103 Uiso 1 1 calc R U . . .
H27C H 0.409137 0.706254 0.027037 0.103 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 O5 1.431(4) . ?
S1 O6 1.406(4) . ?
S1 N2 1.625(5) . ?
S1 C13 1.774(6) . ?
S2 O1 1.419(5) . ?
S2 O2 1.422(5) . ?
S2 N1 1.661(5) . ?
S2 C21 1.755(7) . ?
O3 C10 1.183(8) . ?
O4 C10 1.330(8) . ?
O4 C20 1.448(8) . ?
N1 C1 1.424(8) . ?
N1 C8 1.509(7) . ?
N2 C7 1.471(7) . ?
N2 C12 1.480(7) . ?
C1 C2 1.402(9) . ?
C1 C6 1.380(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.382(10) . ?
C3 H3 0.9500 . ?
C3 C4 1.383(10) . ?
C4 H4 0.9500 . ?
C4 C5 1.389(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.372(9) . ?
C6 C7 1.509(7) . ?
C7 H7 1.0000 . ?
C7 C8 1.552(8) . ?
C8 H8 1.0000 . ?
C8 C9 1.526(8) . ?
C9 H9 1.0000 . ?
C9 C10 1.520(8) . ?
C9 C12 1.531(8) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.377(8) . ?
C13 C17 1.379(8) . ?
C14 H14 0.9500 . ?
C14 C15 1.396(9) . ?
C15 H15 0.9500 . ?
C15 C16 1.383(10) . ?
C16 C18 1.390(9) . ?
C16 C19 1.510(10) . ?
C17 H17 0.9500 . ?
C17 C18 1.399(8) . ?
C18 H18 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.388(10) . ?
C21 C25 1.388(10) . ?
C22 H22 0.9500 . ?
C22 C23 1.373(12) . ?
C23 H23 0.9500 . ?
C23 C24 1.402(11) . ?
C24 C26 1.386(11) . ?
C24 C27 1.497(11) . ?
C25 H25 0.9500 . ?
C25 C26 1.379(10) . ?
C26 H26 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 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
O5 S1 N2 104.7(2) . . ?
O5 S1 C13 106.9(2) . . ?
O6 S1 O5 120.3(3) . . ?
O6 S1 N2 107.3(2) . . ?
O6 S1 C13 106.8(3) . . ?
N2 S1 C13 110.9(2) . . ?
O1 S2 O2 119.8(3) . . ?
O1 S2 N1 107.0(3) . . ?
O1 S2 C21 108.8(3) . . ?
O2 S2 N1 105.9(3) . . ?
O2 S2 C21 108.8(3) . . ?
N1 S2 C21 105.7(3) . . ?
C10 O4 C20 117.0(5) . . ?
C1 N1 S2 120.4(4) . . ?
C1 N1 C8 108.6(5) . . ?
C8 N1 S2 113.9(4) . . ?
C7 N2 S1 120.5(3) . . ?
C7 N2 C12 110.3(4) . . ?
C12 N2 S1 121.7(4) . . ?
C2 C1 N1 128.1(6) . . ?
C6 C1 N1 111.6(5) . . ?
C6 C1 C2 120.3(6) . . ?
C1 C2 H2 121.0 . . ?
C3 C2 C1 117.9(6) . . ?
C3 C2 H2 121.0 . . ?
C2 C3 H3 119.2 . . ?
C2 C3 C4 121.5(6) . . ?
C4 C3 H3 119.2 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.9(6) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 120.4 . . ?
C6 C5 C4 119.1(6) . . ?
C6 C5 H5 120.4 . . ?
C1 C6 C7 109.8(5) . . ?
C5 C6 C1 121.1(5) . . ?
C5 C6 C7 129.1(5) . . ?
N2 C7 C6 111.9(5) . . ?
N2 C7 H7 111.6 . . ?
N2 C7 C8 105.3(4) . . ?
C6 C7 H7 111.6 . . ?
C6 C7 C8 104.5(4) . . ?
C8 C7 H7 111.6 . . ?
N1 C8 C7 104.3(4) . . ?
N1 C8 H8 111.5 . . ?
N1 C8 C9 111.8(5) . . ?
C7 C8 H8 111.5 . . ?
C9 C8 C7 106.0(4) . . ?
C9 C8 H8 111.5 . . ?
C8 C9 H9 109.7 . . ?
C8 C9 C12 104.1(4) . . ?
C10 C9 C8 111.5(5) . . ?
C10 C9 H9 109.7 . . ?
C10 C9 C12 112.0(5) . . ?
C12 C9 H9 109.7 . . ?
O3 C10 O4 124.4(6) . . ?
O3 C10 C9 125.7(6) . . ?
O4 C10 C9 109.9(5) . . ?
N2 C12 C9 104.3(4) . . ?
N2 C12 H12A 110.9 . . ?
N2 C12 H12B 110.9 . . ?
C9 C12 H12A 110.9 . . ?
C9 C12 H12B 110.9 . . ?
H12A C12 H12B 108.9 . . ?
C14 C13 S1 119.2(5) . . ?
C14 C13 C17 121.6(5) . . ?
C17 C13 S1 119.0(4) . . ?
C13 C14 H14 120.7 . . ?
C13 C14 C15 118.5(6) . . ?
C15 C14 H14 120.7 . . ?
C14 C15 H15 119.2 . . ?
C16 C15 C14 121.6(6) . . ?
C16 C15 H15 119.2 . . ?
C15 C16 C18 118.3(6) . . ?
C15 C16 C19 121.5(7) . . ?
C18 C16 C19 120.2(7) . . ?
C13 C17 H17 120.6 . . ?
C13 C17 C18 118.9(5) . . ?
C18 C17 H17 120.6 . . ?
C16 C18 C17 121.0(6) . . ?
C16 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
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 . . ?
C22 C21 S2 119.8(5) . . ?
C25 C21 S2 119.7(6) . . ?
C25 C21 C22 120.4(7) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 C21 119.5(7) . . ?
C23 C22 H22 120.3 . . ?
C22 C23 H23 119.4 . . ?
C22 C23 C24 121.2(8) . . ?
C24 C23 H23 119.4 . . ?
C23 C24 C27 121.0(8) . . ?
C26 C24 C23 118.1(8) . . ?
C26 C24 C27 120.9(8) . . ?
C21 C25 H25 120.3 . . ?
C26 C25 C21 119.4(7) . . ?
C26 C25 H25 120.3 . . ?
C24 C26 H26 119.3 . . ?
C25 C26 C24 121.4(7) . . ?
C25 C26 H26 119.3 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 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 N2 C7 C6 106.7(5) . . . . ?
S1 N2 C7 C8 -140.3(4) . . . . ?
S1 N2 C12 C9 123.4(4) . . . . ?
S1 C13 C14 C15 172.7(5) . . . . ?
S1 C13 C17 C18 -173.6(5) . . . . ?
S2 N1 C1 C2 -43.8(9) . . . . ?
S2 N1 C1 C6 138.9(5) . . . . ?
S2 N1 C8 C7 -146.7(4) . . . . ?
S2 N1 C8 C9 99.1(5) . . . . ?
S2 C21 C22 C23 174.9(5) . . . . ?
S2 C21 C25 C26 -175.7(5) . . . . ?
O1 S2 N1 C1 53.3(6) . . . . ?
O1 S2 N1 C8 -175.1(4) . . . . ?
O1 S2 C21 C22 149.6(5) . . . . ?
O1 S2 C21 C25 -33.9(6) . . . . ?
O2 S2 N1 C1 -177.9(5) . . . . ?
O2 S2 N1 C8 -46.4(5) . . . . ?
O2 S2 C21 C22 17.6(6) . . . . ?
O2 S2 C21 C25 -166.0(5) . . . . ?
O5 S1 N2 C7 -37.3(5) . . . . ?
O5 S1 N2 C12 175.7(4) . . . . ?
O5 S1 C13 C14 -134.0(5) . . . . ?
O5 S1 C13 C17 41.2(5) . . . . ?
O6 S1 N2 C7 -166.2(4) . . . . ?
O6 S1 N2 C12 46.9(5) . . . . ?
O6 S1 C13 C14 -4.1(5) . . . . ?
O6 S1 C13 C17 171.1(4) . . . . ?
N1 S2 C21 C22 -95.7(5) . . . . ?
N1 S2 C21 C25 80.7(5) . . . . ?
N1 C1 C2 C3 178.6(6) . . . . ?
N1 C1 C6 C5 -177.8(5) . . . . ?
N1 C1 C6 C7 2.1(7) . . . . ?
N1 C8 C9 C10 -152.2(5) . . . . ?
N1 C8 C9 C12 86.9(5) . . . . ?
N2 S1 C13 C14 112.5(5) . . . . ?
N2 S1 C13 C17 -72.3(5) . . . . ?
N2 C7 C8 N1 -107.7(4) . . . . ?
N2 C7 C8 C9 10.5(5) . . . . ?
C1 N1 C8 C7 -9.7(6) . . . . ?
C1 N1 C8 C9 -123.8(5) . . . . ?
C1 C2 C3 C4 1.7(11) . . . . ?
C1 C6 C7 N2 105.5(5) . . . . ?
C1 C6 C7 C8 -8.0(6) . . . . ?
C2 C1 C6 C5 4.7(9) . . . . ?
C2 C1 C6 C7 -175.5(6) . . . . ?
C2 C3 C4 C5 0.7(11) . . . . ?
C3 C4 C5 C6 -0.5(10) . . . . ?
C4 C5 C6 C1 -2.2(9) . . . . ?
C4 C5 C6 C7 178.0(6) . . . . ?
C5 C6 C7 N2 -74.7(7) . . . . ?
C5 C6 C7 C8 171.8(6) . . . . ?
C6 C1 C2 C3 -4.4(10) . . . . ?
C6 C7 C8 N1 10.4(6) . . . . ?
C6 C7 C8 C9 128.6(5) . . . . ?
C7 N2 C12 C9 -26.6(6) . . . . ?
C7 C8 C9 C10 94.7(5) . . . . ?
C7 C8 C9 C12 -26.1(5) . . . . ?
C8 N1 C1 C2 -177.7(6) . . . . ?
C8 N1 C1 C6 5.1(7) . . . . ?
C8 C9 C10 O3 6.4(8) . . . . ?
C8 C9 C10 O4 -174.4(5) . . . . ?
C8 C9 C12 N2 32.0(5) . . . . ?
C10 C9 C12 N2 -88.6(5) . . . . ?
C12 N2 C7 C6 -102.9(5) . . . . ?
C12 N2 C7 C8 10.1(5) . . . . ?
C12 C9 C10 O3 122.5(7) . . . . ?
C12 C9 C10 O4 -58.2(6) . . . . ?
C13 S1 N2 C7 77.6(5) . . . . ?
C13 S1 N2 C12 -69.4(5) . . . . ?
C13 C14 C15 C16 0.6(10) . . . . ?
C13 C17 C18 C16 1.3(9) . . . . ?
C14 C13 C17 C18 1.5(8) . . . . ?
C14 C15 C16 C18 2.1(10) . . . . ?
C14 C15 C16 C19 -177.6(7) . . . . ?
C15 C16 C18 C17 -3.0(10) . . . . ?
C17 C13 C14 C15 -2.4(9) . . . . ?
C19 C16 C18 C17 176.7(7) . . . . ?
C20 O4 C10 O3 -1.4(10) . . . . ?
C20 O4 C10 C9 179.3(5) . . . . ?
C21 S2 N1 C1 -62.6(5) . . . . ?
C21 S2 N1 C8 69.0(5) . . . . ?
C21 C22 C23 C24 0.5(11) . . . . ?
C21 C25 C26 C24 1.0(10) . . . . ?
C22 C21 C25 C26 0.7(9) . . . . ?
C22 C23 C24 C26 1.1(10) . . . . ?
C22 C23 C24 C27 -179.3(7) . . . . ?
C23 C24 C26 C25 -1.9(10) . . . . ?
C25 C21 C22 C23 -1.5(10) . . . . ?
C27 C24 C26 C25 178.5(7) . . . . ?

_olex2_date_sample_data_collection 2025-02-17
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.476
_oxdiff_exptl_absorpt_empirical_full_min 0.625
