# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2025

####################################################################### 
# 
# 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_exp_3736_auto
_database_code_depnum_ccdc_archive 'CCDC 2313444'
loop_
_audit_author_name
_audit_author_address
'Jinhua Liu'
;Shanghai Engineering Research Center of Molecular Therapeutics and New Drug Development
China
;
_audit_update_record             
;
2023-12-11 deposited with the CCDC.	2025-05-14 downloaded from the CCDC.
;
_audit_creation_date             2023-11-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H25 N3 O2 S'
_chemical_formula_sum            'C26 H25 N3 O2 S'
_chemical_formula_weight         443.55
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.7738(3)
_cell_length_b                   16.7514(3)
_cell_length_c                   11.9627(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.423(2)
_cell_angle_gamma                90
_cell_volume                     2327.54(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9249
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      73.3240
_cell_measurement_theta_min      4.5680
_shelx_estimated_absorpt_T_max   0.801
_shelx_estimated_absorpt_T_min   0.704
_exptl_absorpt_coefficient_mu    1.452
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90476
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.100a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_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    1.266
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.26
_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  0.0869
_diffrn_reflns_av_unetI/netI     0.0538
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            25756
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.077
_diffrn_reflns_theta_max         67.077
_diffrn_reflns_theta_min         4.583
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -20.00   9.00   1.00    3.00    --    0.00 -37.00 150.00   29
  2  ω    -81.00 -55.00   1.00    3.00    --    0.00 -37.00 -60.00   26
  3  ω     31.00  88.00   1.00    3.00    --    0.00  57.00  30.00   57
  4  ω    -89.00  23.00   1.00    3.00    --    0.00 -57.00  60.00  112
  5  ω    -89.00 -26.00   1.00    3.00    --    0.00 -37.00 150.00   63
  6  ω     43.00  68.00   1.00    3.00    --    0.00  37.00  60.00   25
  7  ω    -31.00  -5.00   1.00    3.00    --    0.00 -37.00 -60.00   26
  8  ω     93.00 128.00   1.00    4.00    --   92.10 -82.00  90.00   35
  9  ω      3.00 113.00   1.00    4.00    --   92.10 -61.00-150.00  110
 10  ω     36.00 128.00   1.00    4.00    --   92.10 -82.00-150.00   92
 11  ω     69.00  95.00   1.00    4.00    --   92.10 -30.00  90.00   26
 12  ω     70.00 103.00   1.00    4.00    --   92.10 -82.00 -30.00   33
 13  ω      3.00  66.00   1.00    4.00    --   92.10 -30.00  90.00   63
 14  ω      9.00  96.00   1.00    4.00    --   92.10 -30.00  30.00   87
 15  ω     81.00 107.00   1.00    4.00    --   92.10  45.00 -60.00   26
 16  ω     94.00 127.00   1.00    4.00    --   92.10 -82.00  60.00   33
 17  ω     66.00 125.00   1.00    4.00    --   92.10 -82.00  30.00   59
 18  ω    114.00 182.00   1.00    4.00    --   92.10  45.00 -60.00   68
 19  ω     12.00  41.00   1.00    4.00    --   92.10 -82.00  30.00   29
 20  ω      3.00  62.00   1.00    4.00    --   92.10 -82.00  60.00   59
 21  ω      4.00  38.00   1.00    4.00    --   92.10 -82.00 -60.00   34
 22  ω     61.00 128.00   1.00    4.00    --   92.10 -82.00 -60.00   67
 23  ω     71.00 182.00   1.00    4.00    --   92.10  45.00 -30.00  111
 24  ω     71.00  96.00   1.00    4.00    --   92.10 -82.00-180.00   25
 25  ω     27.00 125.00   1.00    4.00    --   92.10 -77.00   0.00   98
 26  ω     87.00 131.00   1.00    4.00    --   92.10   0.00 120.00   44
 27  ω     36.00  80.00   1.00    4.00    --   92.10   0.00 120.00   44
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1118060000
_diffrn_orient_matrix_UB_12      0.0486501000
_diffrn_orient_matrix_UB_13      -0.0055309000
_diffrn_orient_matrix_UB_21      0.0048922000
_diffrn_orient_matrix_UB_22      0.0217397000
_diffrn_orient_matrix_UB_23      -0.1241934000
_diffrn_orient_matrix_UB_31      -0.0712222000
_diffrn_orient_matrix_UB_32      -0.0749746000
_diffrn_orient_matrix_UB_33      -0.0397272000
_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              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3623
_reflns_number_total             4160
_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 1.171.42.100a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.100a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.100a (Rigaku OD, 2023)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.656
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       0.0014(2)
_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   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         4160
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0481
_refine_ls_restrained_S_all      1.040
_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)+(0.0378P)²+1.6427P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1187
_refine_ls_wR_factor_ref         0.1232
_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:
 C13(H13), C2(H2), C20(H20), C12(H12), C16(H16), C1(H1), C4(H4), C5(H5),
 C17(H17), C19(H19), C22(H22), C18(H18), C26(H26), C23(H23), C24(H24), C25(H25)
2.b Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C8(H8A,H8B,H8C)
;
_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 0.42919(4) 0.28763(3) 0.21107(5) 0.03587(18) Uani 1 1 d . . . . .
O2 O 0.55015(13) 0.30018(10) 0.24892(15) 0.0454(4) Uani 1 1 d . . . . .
O1 O 0.38485(15) 0.20753(8) 0.20983(16) 0.0485(5) Uani 1 1 d . . . . .
N2 N 0.19281(13) 0.33875(9) 0.40294(15) 0.0299(4) Uani 1 1 d . . . . .
N1 N 0.21415(14) 0.40439(10) 0.46801(15) 0.0303(4) Uani 1 1 d . . . . .
N3 N 0.09566(14) 0.29879(10) 0.41521(16) 0.0343(4) Uani 1 1 d . . . . .
C15 C 0.38109(16) 0.43290(11) 0.30649(17) 0.0279(4) Uani 1 1 d . . . . .
C11 C 0.12579(16) 0.40748(11) 0.52417(18) 0.0294(4) Uani 1 1 d . . . . .
C3 C 0.11776(16) 0.46930(12) 0.60957(18) 0.0303(4) Uani 1 1 d . . . . .
C6 C 0.11241(17) 0.58297(12) 0.78334(19) 0.0335(5) Uani 1 1 d . . . . .
C14 C 0.35117(16) 0.34699(11) 0.29509(18) 0.0306(5) Uani 1 1 d . . . . .
C13 C 0.26457(17) 0.30878(12) 0.33184(18) 0.0313(5) Uani 1 1 d . . . . .
H13 H 0.250719 0.255377 0.306528 0.038 Uiso 1 1 calc R U . . .
C21 C 0.39123(18) 0.32775(13) 0.0741(2) 0.0366(5) Uani 1 1 d . . . . .
C2 C 0.18620(17) 0.53751(12) 0.61668(19) 0.0335(5) Uani 1 1 d . . . . .
H2 H 0.235370 0.546077 0.562293 0.040 Uiso 1 1 calc R U . . .
C20 C 0.49026(18) 0.45934(13) 0.35313(19) 0.0362(5) Uani 1 1 d . . . . .
H20 H 0.549580 0.421743 0.377457 0.043 Uiso 1 1 calc R U . . .
C12 C 0.05301(17) 0.34188(12) 0.49021(19) 0.0342(5) Uani 1 1 d . . . . .
H12 H -0.016588 0.330565 0.517582 0.041 Uiso 1 1 calc R U . . .
C16 C 0.29589(18) 0.48901(12) 0.2692(2) 0.0364(5) Uani 1 1 d . . . . .
H16 H 0.221299 0.471705 0.235424 0.044 Uiso 1 1 calc R U . . .
C7 C 0.11302(18) 0.64108(14) 0.8822(2) 0.0395(5) Uani 1 1 d . . . . .
C1 C 0.18351(18) 0.59293(13) 0.70186(19) 0.0368(5) Uani 1 1 d . . . . .
H1 H 0.231218 0.638885 0.704974 0.044 Uiso 1 1 calc R U . . .
C4 C 0.04537(18) 0.45899(13) 0.6891(2) 0.0370(5) Uani 1 1 d . . . . .
H4 H -0.003093 0.413391 0.685280 0.044 Uiso 1 1 calc R U . . .
C5 C 0.04353(18) 0.51478(13) 0.7739(2) 0.0378(5) Uani 1 1 d . . . . .
H5 H -0.006384 0.506386 0.827693 0.045 Uiso 1 1 calc R U . . .
C17 C 0.3193(2) 0.56953(13) 0.2811(2) 0.0454(6) Uani 1 1 d . . . . .
H17 H 0.260499 0.607446 0.256369 0.055 Uiso 1 1 calc R U . . .
C19 C 0.5132(2) 0.54053(14) 0.3644(2) 0.0451(6) Uani 1 1 d . . . . .
H19 H 0.588000 0.558371 0.396775 0.054 Uiso 1 1 calc R U . . .
C22 C 0.4638(2) 0.38070(14) 0.0330(2) 0.0467(6) Uani 1 1 d . . . . .
H22 H 0.534804 0.395557 0.078038 0.056 Uiso 1 1 calc R U . . .
C18 C 0.4277(2) 0.59508(13) 0.3288(2) 0.0477(6) Uani 1 1 d . . . . .
H18 H 0.443379 0.650586 0.337003 0.057 Uiso 1 1 calc R U . . .
C26 C 0.2868(2) 0.30552(16) 0.0080(2) 0.0487(6) Uani 1 1 d . . . . .
H26 H 0.237427 0.268399 0.036128 0.058 Uiso 1 1 calc R U . . .
C23 C 0.4322(3) 0.41205(17) -0.0748(2) 0.0574(7) Uani 1 1 d . . . . .
H23 H 0.482136 0.448018 -0.104345 0.069 Uiso 1 1 calc R U . . .
C9 C 0.1646(3) 0.72187(16) 0.8581(3) 0.0584(7) Uani 1 1 d . . . . .
H9A H 0.246263 0.715081 0.852886 0.088 Uiso 1 1 calc R U . . .
H9B H 0.157002 0.759084 0.919672 0.088 Uiso 1 1 calc R U . . .
H9C H 0.123679 0.743183 0.786421 0.088 Uiso 1 1 calc R U . . .
C10 C -0.0098(2) 0.65721(18) 0.9038(3) 0.0608(8) Uani 1 1 d . . . . .
H10A H -0.056648 0.677515 0.834347 0.091 Uiso 1 1 calc R U . . .
H10B H -0.007684 0.696912 0.964296 0.091 Uiso 1 1 calc R U . . .
H10C H -0.043522 0.607524 0.926619 0.091 Uiso 1 1 calc R U . . .
C24 C 0.3280(3) 0.39116(18) -0.1395(3) 0.0603(7) Uani 1 1 d . . . . .
H24 H 0.305938 0.413691 -0.212720 0.072 Uiso 1 1 calc R U . . .
C25 C 0.2566(2) 0.33807(19) -0.0983(2) 0.0603(7) Uani 1 1 d . . . . .
H25 H 0.185610 0.323599 -0.143466 0.072 Uiso 1 1 calc R U . . .
C8 C 0.1830(3) 0.60413(19) 0.9880(3) 0.0692(9) Uani 1 1 d . . . . .
H8A H 0.150634 0.551870 1.002036 0.104 Uiso 1 1 calc R U . . .
H8B H 0.180153 0.639130 1.053100 0.104 Uiso 1 1 calc R U . . .
H8C H 0.263054 0.597615 0.976805 0.104 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 O2 1.4375(16) . ?
S1 O1 1.4388(15) . ?
S1 C14 1.773(2) . ?
S1 C21 1.759(2) . ?
N2 N1 1.347(2) . ?
N2 N3 1.354(2) . ?
N2 C13 1.387(3) . ?
N1 C11 1.329(3) . ?
N3 C12 1.314(3) . ?
C15 C14 1.482(3) . ?
C15 C20 1.387(3) . ?
C15 C16 1.394(3) . ?
C11 C3 1.469(3) . ?
C11 C12 1.412(3) . ?
C3 C2 1.393(3) . ?
C3 C4 1.388(3) . ?
C6 C7 1.531(3) . ?
C6 C1 1.395(3) . ?
C6 C5 1.395(3) . ?
C14 C13 1.338(3) . ?
C13 H13 0.9500 . ?
C21 C22 1.377(3) . ?
C21 C26 1.399(3) . ?
C2 H2 0.9500 . ?
C2 C1 1.383(3) . ?
C20 H20 0.9500 . ?
C20 C19 1.389(3) . ?
C12 H12 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.379(3) . ?
C7 C9 1.530(3) . ?
C7 C10 1.534(3) . ?
C7 C8 1.524(4) . ?
C1 H1 0.9500 . ?
C4 H4 0.9500 . ?
C4 C5 1.382(3) . ?
C5 H5 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.378(3) . ?
C19 H19 0.9500 . ?
C19 C18 1.375(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.386(4) . ?
C18 H18 0.9500 . ?
C26 H26 0.9500 . ?
C26 C25 1.375(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.384(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C24 H24 0.9500 . ?
C24 C25 1.370(4) . ?
C25 H25 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 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 118.60(10) . . ?
O2 S1 C14 108.54(10) . . ?
O2 S1 C21 108.96(10) . . ?
O1 S1 C14 107.94(9) . . ?
O1 S1 C21 108.07(11) . . ?
C21 S1 C14 103.73(10) . . ?
N1 N2 N3 114.96(16) . . ?
N1 N2 C13 125.10(16) . . ?
N3 N2 C13 119.85(16) . . ?
C11 N1 N2 103.69(15) . . ?
C12 N3 N2 103.09(16) . . ?
C20 C15 C14 122.51(18) . . ?
C20 C15 C16 118.96(19) . . ?
C16 C15 C14 118.52(18) . . ?
N1 C11 C3 121.61(17) . . ?
N1 C11 C12 108.23(18) . . ?
C12 C11 C3 130.08(18) . . ?
C2 C3 C11 121.23(18) . . ?
C4 C3 C11 120.39(18) . . ?
C4 C3 C2 118.30(19) . . ?
C1 C6 C7 122.43(19) . . ?
C5 C6 C7 120.81(19) . . ?
C5 C6 C1 116.7(2) . . ?
C15 C14 S1 117.33(14) . . ?
C13 C14 S1 114.29(15) . . ?
C13 C14 C15 128.07(18) . . ?
N2 C13 H13 116.5 . . ?
C14 C13 N2 127.00(18) . . ?
C14 C13 H13 116.5 . . ?
C22 C21 S1 120.04(18) . . ?
C22 C21 C26 120.6(2) . . ?
C26 C21 S1 119.38(18) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 C3 120.87(19) . . ?
C1 C2 H2 119.6 . . ?
C15 C20 H20 119.9 . . ?
C15 C20 C19 120.3(2) . . ?
C19 C20 H20 119.9 . . ?
N3 C12 C11 110.03(18) . . ?
N3 C12 H12 125.0 . . ?
C11 C12 H12 125.0 . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.4(2) . . ?
C17 C16 H16 119.8 . . ?
C6 C7 C10 110.92(19) . . ?
C9 C7 C6 111.7(2) . . ?
C9 C7 C10 106.9(2) . . ?
C8 C7 C6 108.5(2) . . ?
C8 C7 C9 109.8(2) . . ?
C8 C7 C10 109.1(2) . . ?
C6 C1 H1 119.2 . . ?
C2 C1 C6 121.6(2) . . ?
C2 C1 H1 119.2 . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.28(19) . . ?
C5 C4 H4 119.9 . . ?
C6 C5 H5 118.9 . . ?
C4 C5 C6 122.3(2) . . ?
C4 C5 H5 118.9 . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.1(2) . . ?
C18 C17 H17 119.9 . . ?
C20 C19 H19 120.0 . . ?
C18 C19 C20 120.0(2) . . ?
C18 C19 H19 120.0 . . ?
C21 C22 H22 120.4 . . ?
C21 C22 C23 119.2(2) . . ?
C23 C22 H22 120.4 . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.3(2) . . ?
C19 C18 H18 119.9 . . ?
C21 C26 H26 120.4 . . ?
C25 C26 C21 119.2(2) . . ?
C25 C26 H26 120.4 . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.2(3) . . ?
C24 C23 H23 119.9 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.1(3) . . ?
C25 C24 H24 119.9 . . ?
C26 C25 H25 119.7 . . ?
C24 C25 C26 120.6(3) . . ?
C24 C25 H25 119.7 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 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 C14 C13 N2 176.75(17) . . . . ?
S1 C21 C22 C23 -179.61(19) . . . . ?
S1 C21 C26 C25 178.9(2) . . . . ?
O2 S1 C14 C15 51.43(18) . . . . ?
O2 S1 C14 C13 -134.42(17) . . . . ?
O2 S1 C21 C22 -16.4(2) . . . . ?
O2 S1 C21 C26 163.73(17) . . . . ?
O1 S1 C14 C15 -178.84(15) . . . . ?
O1 S1 C14 C13 -4.7(2) . . . . ?
O1 S1 C21 C22 -146.57(18) . . . . ?
O1 S1 C21 C26 33.6(2) . . . . ?
N2 N1 C11 C3 177.34(18) . . . . ?
N2 N1 C11 C12 0.2(2) . . . . ?
N2 N3 C12 C11 -0.8(2) . . . . ?
N1 N2 N3 C12 0.9(2) . . . . ?
N1 N2 C13 C14 -16.4(3) . . . . ?
N1 C11 C3 C2 15.4(3) . . . . ?
N1 C11 C3 C4 -161.3(2) . . . . ?
N1 C11 C12 N3 0.4(2) . . . . ?
N3 N2 N1 C11 -0.7(2) . . . . ?
N3 N2 C13 C14 167.3(2) . . . . ?
C15 C14 C13 N2 -9.9(4) . . . . ?
C15 C20 C19 C18 -0.3(4) . . . . ?
C15 C16 C17 C18 0.8(4) . . . . ?
C11 C3 C2 C1 -175.79(19) . . . . ?
C11 C3 C4 C5 175.8(2) . . . . ?
C3 C11 C12 N3 -176.4(2) . . . . ?
C3 C2 C1 C6 -0.2(3) . . . . ?
C3 C4 C5 C6 0.3(3) . . . . ?
C14 S1 C21 C22 99.02(19) . . . . ?
C14 S1 C21 C26 -80.81(19) . . . . ?
C14 C15 C20 C19 -178.5(2) . . . . ?
C14 C15 C16 C17 178.2(2) . . . . ?
C13 N2 N1 C11 -177.21(18) . . . . ?
C13 N2 N3 C12 177.64(18) . . . . ?
C21 S1 C14 C15 -64.33(17) . . . . ?
C21 S1 C14 C13 109.82(18) . . . . ?
C21 C22 C23 C24 0.9(4) . . . . ?
C21 C26 C25 C24 0.5(4) . . . . ?
C2 C3 C4 C5 -1.1(3) . . . . ?
C20 C15 C14 S1 -60.3(3) . . . . ?
C20 C15 C14 C13 126.5(2) . . . . ?
C20 C15 C16 C17 -1.5(3) . . . . ?
C20 C19 C18 C17 -0.4(4) . . . . ?
C12 C11 C3 C2 -168.1(2) . . . . ?
C12 C11 C3 C4 15.1(3) . . . . ?
C16 C15 C14 S1 119.98(19) . . . . ?
C16 C15 C14 C13 -53.2(3) . . . . ?
C16 C15 C20 C19 1.3(3) . . . . ?
C16 C17 C18 C19 0.2(4) . . . . ?
C7 C6 C1 C2 176.5(2) . . . . ?
C7 C6 C5 C4 -176.6(2) . . . . ?
C1 C6 C7 C9 20.0(3) . . . . ?
C1 C6 C7 C10 139.0(2) . . . . ?
C1 C6 C7 C8 -101.1(3) . . . . ?
C1 C6 C5 C4 0.5(3) . . . . ?
C4 C3 C2 C1 1.0(3) . . . . ?
C5 C6 C7 C9 -163.1(2) . . . . ?
C5 C6 C7 C10 -44.0(3) . . . . ?
C5 C6 C7 C8 75.8(3) . . . . ?
C5 C6 C1 C2 -0.6(3) . . . . ?
C22 C21 C26 C25 -0.9(4) . . . . ?
C22 C23 C24 C25 -1.3(4) . . . . ?
C26 C21 C22 C23 0.2(4) . . . . ?
C23 C24 C25 C26 0.6(4) . . . . ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 2.796
_oxdiff_exptl_absorpt_empirical_full_min 0.272
