# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 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_3888_auto
_database_code_depnum_ccdc_archive 'CCDC 2478618'
loop_
_audit_author_name
_audit_author_address
'yuchen yang'
;East China Normal University
China
;
_audit_update_record             
;
2025-08-06 deposited with the CCDC.	2025-11-27 downloaded from the CCDC.
;
_audit_creation_date             2024-01-03
_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         'C29 H25 N O3 S'
_chemical_formula_sum            'C29 H25 N O3 S'
_chemical_formula_weight         467.56
_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                   7.55950(10)
_cell_length_b                   15.9767(2)
_cell_length_c                   19.4896(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2353.87(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13646
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      73.4160
_cell_measurement_theta_min      3.5810
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.475
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55375
_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    1.319
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0558
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            25701
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.058
_diffrn_reflns_theta_max         67.058
_diffrn_reflns_theta_min         3.577
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -88.00   5.00   1.00    1.00    --    0.00 -37.00 150.00   93
  2  ω    -17.00  27.00   1.00    1.00    --    0.00 -37.00-180.00   44
  3  ω    -11.00  25.00   1.00    1.00    --    0.00 -57.00 -90.00   36
  4  ω    -27.00  21.00   1.00    1.00    --    0.00  37.00 150.00   48
  5  ω     58.00  88.00   1.00    1.00    --    0.00  37.00 150.00   30
  6  ω    -75.00 -29.00   1.00    1.00    --    0.00 -57.00 -90.00   46
  7  ω      4.00 113.00   1.00    2.00    --   92.10 -61.00-180.00  109
  8  ω     40.00  71.00   1.00    2.00    --   92.10 -45.00 -90.00   31
  9  ω    106.00 181.00   1.00    2.00    --   92.10 -15.00 -60.00   75
 10  ω     51.00 120.00   1.00    2.00    --   92.10 -61.00  60.00   69
 11  ω     28.00  54.00   1.00    2.00    --   92.10 -82.00-120.00   26
 12  ω     90.00 115.00   1.00    2.00    --   92.10 -82.00-120.00   25
 13  ω     73.00 103.00   1.00    2.00    --   92.10  45.00  60.00   30
 14  ω    123.00 170.00   1.00    2.00    --   92.10  45.00  60.00   47
 15  ω      3.00  47.00   1.00    2.00    --   92.10 -61.00  60.00   44
 16  ω      4.00 116.00   1.00    2.00    --   92.10 -82.00  60.00  112
 17  ω     30.00  81.00   1.00    2.00    --   92.10 -45.00-180.00   51
 18  ω     63.00 107.00   1.00    2.00    --   92.10 -82.00 -30.00   44
 19  ω      6.00  41.00   1.00    2.00    --   92.10 -82.00 150.00   35
 20  ω     91.00 117.00   1.00    2.00    --   92.10 -82.00 150.00   26
 21  ω     24.00  50.00   1.00    2.00    --   92.10 -82.00 -30.00   26
 22  ω     94.00 182.00   1.00    2.00    --   92.10  61.00 120.00   88
 23  ω     22.00 128.00   1.00    2.00    --   92.10 -82.00-180.00  106
 24  ω     10.00 119.00   1.00    2.00    --   92.10 -61.00 -60.00  109
 25  ω      8.00  86.00   1.00    2.00    --   92.10 -15.00 -60.00   78
;
_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      0.0206270000
_diffrn_orient_matrix_UB_12      0.0248082000
_diffrn_orient_matrix_UB_13      -0.0759591000
_diffrn_orient_matrix_UB_21      0.0186229000
_diffrn_orient_matrix_UB_22      -0.0929909000
_diffrn_orient_matrix_UB_23      -0.0195801000
_diffrn_orient_matrix_UB_31      -0.2019724000
_diffrn_orient_matrix_UB_32      -0.0059304000
_diffrn_orient_matrix_UB_33      -0.0094805000
_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         0.743
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                3921
_reflns_number_total             4181
_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         0.291
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.033
_refine_ls_abs_structure_details 
;
 Flack x determined using 1596 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.015(8)
_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     309
_refine_ls_number_reflns         4181
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0327
_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)+(0.0450P)²+0.3648P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0854
_refine_ls_wR_factor_ref         0.0865
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C11(H11), C12(H12)
2.b Aromatic/amide H refined with riding coordinates:
 N1(H1A), C9(H9), C14(H14), C24(H24), C7(H7), C8(H8), C28(H28), C2(H2),
 C25(H25), C5(H5), C21(H21), C3(H3), C15(H15), C4(H4), C27(H27), C19(H19),
 C20(H20), C17(H17), C16(H16)
2.c Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C)
2.d Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_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 0.58076(8) 0.71909(4) 0.42914(3) 0.03390(17) Uani 1 1 d . . . . .
O1 O 0.0563(2) 0.74766(11) 0.33025(11) 0.0389(5) Uani 1 1 d . . . . .
H1 H -0.050742 0.752032 0.341181 0.058 Uiso 1 1 calc R U . . .
O2 O 0.7083(2) 0.72232(14) 0.37512(10) 0.0438(5) Uani 1 1 d . . . . .
O3 O 0.5923(3) 0.77791(12) 0.48424(10) 0.0462(5) Uani 1 1 d . . . . .
N1 N 0.3874(3) 0.73150(13) 0.39467(11) 0.0328(5) Uani 1 1 d . . . . .
H1A H 0.320311 0.773921 0.406968 0.039 Uiso 1 1 calc R U . . .
C1 C 0.0544(3) 0.51287(15) 0.33753(13) 0.0284(5) Uani 1 1 d . . . . .
C10 C 0.0366(3) 0.59650(15) 0.31180(13) 0.0274(5) Uani 1 1 d . . . . .
C11 C 0.1204(3) 0.66809(16) 0.35054(14) 0.0306(6) Uani 1 1 d . . . . .
H11 H 0.092971 0.660590 0.400353 0.037 Uiso 1 1 calc R U . . .
C22 C 0.3850(3) 0.69352(16) 0.27071(14) 0.0329(6) Uani 1 1 d . . . . .
C13 C 0.4093(3) 0.63109(19) 0.21903(14) 0.0379(6) Uani 1 1 d . . . . .
C9 C -0.0574(3) 0.61045(17) 0.25285(13) 0.0329(6) Uani 1 1 d . . . . .
H9 H -0.071436 0.666105 0.236583 0.040 Uiso 1 1 calc R U . . .
C23 C 0.5846(3) 0.61731(17) 0.46337(13) 0.0335(6) Uani 1 1 d . . . . .
C6 C -0.0193(3) 0.44592(17) 0.29859(14) 0.0329(6) Uani 1 1 d . . . . .
C14 C 0.3892(4) 0.54384(19) 0.23072(15) 0.0412(7) Uani 1 1 d . . . . .
H14 H 0.361510 0.524542 0.275558 0.049 Uiso 1 1 calc R U . . .
C24 C 0.4982(4) 0.6018(2) 0.52472(15) 0.0411(7) Uani 1 1 d . . . . .
H24 H 0.444083 0.646203 0.549375 0.049 Uiso 1 1 calc R U . . .
C7 C -0.1121(4) 0.46326(18) 0.23751(14) 0.0391(6) Uani 1 1 d . . . . .
H7 H -0.159964 0.418593 0.211228 0.047 Uiso 1 1 calc R U . . .
C8 C -0.1336(4) 0.54394(19) 0.21590(15) 0.0390(6) Uani 1 1 d . . . . .
H8 H -0.200511 0.555221 0.175680 0.047 Uiso 1 1 calc R U . . .
C12 C 0.3242(3) 0.67146(16) 0.34258(13) 0.0280(5) Uani 1 1 d . . . . .
H12 H 0.372691 0.615011 0.354324 0.034 Uiso 1 1 calc R U . . .
C28 C 0.6632(4) 0.55241(19) 0.42699(17) 0.0413(6) Uani 1 1 d . . . . .
H28 H 0.720576 0.563264 0.384537 0.050 Uiso 1 1 calc R U . . .
C2 C 0.1429(4) 0.49269(17) 0.39976(14) 0.0349(6) Uani 1 1 d . . . . .
H2 H 0.191534 0.536262 0.427045 0.042 Uiso 1 1 calc R U . . .
C25 C 0.4915(4) 0.5207(2) 0.54970(16) 0.0450(7) Uani 1 1 d . . . . .
H25 H 0.431843 0.509645 0.591627 0.054 Uiso 1 1 calc R U . . .
C5 C 0.0011(4) 0.36263(18) 0.32212(17) 0.0443(7) Uani 1 1 d . . . . .
H5 H -0.047107 0.317824 0.296107 0.053 Uiso 1 1 calc R U . . .
C21 C 0.4135(4) 0.7765(2) 0.25430(16) 0.0453(7) Uani 1 1 d . . . . .
H21 H 0.397018 0.818133 0.288504 0.054 Uiso 1 1 calc R U . . .
C3 C 0.1590(4) 0.41126(19) 0.42089(17) 0.0446(7) Uani 1 1 d . . . . .
H3 H 0.218237 0.399064 0.462688 0.053 Uiso 1 1 calc R U . . .
C26 C 0.5714(4) 0.45495(18) 0.51402(16) 0.0432(7) Uani 1 1 d . . . . .
C15 C 0.4089(4) 0.4869(2) 0.17866(17) 0.0567(9) Uani 1 1 d . . . . .
H15 H 0.390999 0.429090 0.187599 0.068 Uiso 1 1 calc R U . . .
C18 C 0.4594(4) 0.6566(2) 0.15164(15) 0.0516(9) Uani 1 1 d . . . . .
C4 C 0.0891(4) 0.34591(18) 0.38164(17) 0.0477(7) Uani 1 1 d . . . . .
H4 H 0.102982 0.289657 0.396484 0.057 Uiso 1 1 calc R U . . .
C29 C 0.5610(5) 0.3672(2) 0.54222(18) 0.0580(9) Uani 1 1 d . . . . .
H29A H 0.644476 0.361287 0.580382 0.087 Uiso 1 1 calc R U . . .
H29B H 0.591149 0.327132 0.506014 0.087 Uiso 1 1 calc R U . . .
H29C H 0.440647 0.356283 0.558584 0.087 Uiso 1 1 calc R U . . .
C27 C 0.6574(4) 0.4721(2) 0.45293(17) 0.0452(8) Uani 1 1 d . . . . .
H27 H 0.713169 0.427947 0.428493 0.054 Uiso 1 1 calc R U . . .
C19 C 0.4872(4) 0.7425(3) 0.1381(2) 0.0649(11) Uani 1 1 d . . . . .
H19 H 0.521025 0.759751 0.093355 0.078 Uiso 1 1 calc R U . . .
C20 C 0.4663(4) 0.8006(3) 0.1881(2) 0.0642(11) Uani 1 1 d . . . . .
H20 H 0.487466 0.857997 0.178297 0.077 Uiso 1 1 calc R U . . .
C17 C 0.4816(4) 0.5956(3) 0.09957(18) 0.0682(12) Uani 1 1 d . . . . .
H17 H 0.515657 0.612831 0.054835 0.082 Uiso 1 1 calc R U . . .
C16 C 0.4551(5) 0.5131(4) 0.11228(19) 0.0733(13) Uani 1 1 d . . . . .
H16 H 0.467763 0.473213 0.076460 0.088 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 1.4284(19) . ?
S1 O3 1.430(2) . ?
S1 N1 1.621(2) . ?
S1 C23 1.758(3) . ?
O1 H1 0.8400 . ?
O1 C11 1.417(3) . ?
N1 H1A 0.8800 . ?
N1 C12 1.476(3) . ?
C1 C10 1.433(3) . ?
C1 C6 1.425(4) . ?
C1 C2 1.422(4) . ?
C10 C11 1.510(3) . ?
C10 C9 1.369(3) . ?
C11 H11 1.0000 . ?
C11 C12 1.549(3) . ?
C22 C13 1.430(4) . ?
C22 C12 1.516(3) . ?
C22 C21 1.380(4) . ?
C13 C14 1.421(4) . ?
C13 C18 1.426(4) . ?
C9 H9 0.9500 . ?
C9 C8 1.407(4) . ?
C23 C24 1.385(4) . ?
C23 C28 1.389(4) . ?
C6 C7 1.409(4) . ?
C6 C5 1.416(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.371(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.384(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.366(4) . ?
C8 H8 0.9500 . ?
C12 H12 1.0000 . ?
C28 H28 0.9500 . ?
C28 C27 1.380(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.370(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.397(4) . ?
C5 H5 0.9500 . ?
C5 C4 1.364(4) . ?
C21 H21 0.9500 . ?
C21 C20 1.405(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.398(4) . ?
C26 C29 1.507(4) . ?
C26 C27 1.384(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.404(6) . ?
C18 C19 1.414(5) . ?
C18 C17 1.417(5) . ?
C4 H4 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C27 H27 0.9500 . ?
C19 H19 0.9500 . ?
C19 C20 1.355(6) . ?
C20 H20 0.9500 . ?
C17 H17 0.9500 . ?
C17 C16 1.356(6) . ?
C16 H16 0.9500 . ?

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 O3 119.27(12) . . ?
O2 S1 N1 107.37(11) . . ?
O2 S1 C23 107.57(13) . . ?
O3 S1 N1 106.62(12) . . ?
O3 S1 C23 108.78(13) . . ?
N1 S1 C23 106.58(12) . . ?
C11 O1 H1 109.5 . . ?
S1 N1 H1A 120.1 . . ?
C12 N1 S1 119.84(17) . . ?
C12 N1 H1A 120.1 . . ?
C6 C1 C10 118.5(2) . . ?
C2 C1 C10 123.6(2) . . ?
C2 C1 C6 117.9(2) . . ?
C1 C10 C11 119.4(2) . . ?
C9 C10 C1 119.6(2) . . ?
C9 C10 C11 120.9(2) . . ?
O1 C11 C10 113.4(2) . . ?
O1 C11 H11 107.9 . . ?
O1 C11 C12 106.3(2) . . ?
C10 C11 H11 107.9 . . ?
C10 C11 C12 113.2(2) . . ?
C12 C11 H11 107.9 . . ?
C13 C22 C12 121.9(2) . . ?
C21 C22 C13 119.1(3) . . ?
C21 C22 C12 119.0(2) . . ?
C14 C13 C22 123.9(2) . . ?
C14 C13 C18 117.1(3) . . ?
C18 C13 C22 118.9(3) . . ?
C10 C9 H9 119.4 . . ?
C10 C9 C8 121.3(3) . . ?
C8 C9 H9 119.4 . . ?
C24 C23 S1 119.1(2) . . ?
C24 C23 C28 120.6(3) . . ?
C28 C23 S1 120.2(2) . . ?
C7 C6 C1 119.8(2) . . ?
C7 C6 C5 120.8(3) . . ?
C5 C6 C1 119.4(3) . . ?
C13 C14 H14 119.3 . . ?
C15 C14 C13 121.4(3) . . ?
C15 C14 H14 119.3 . . ?
C23 C24 H24 120.4 . . ?
C25 C24 C23 119.2(3) . . ?
C25 C24 H24 120.4 . . ?
C6 C7 H7 119.8 . . ?
C8 C7 C6 120.4(3) . . ?
C8 C7 H7 119.8 . . ?
C9 C8 H8 119.8 . . ?
C7 C8 C9 120.4(3) . . ?
C7 C8 H8 119.8 . . ?
N1 C12 C11 106.00(19) . . ?
N1 C12 C22 112.7(2) . . ?
N1 C12 H12 108.1 . . ?
C11 C12 H12 108.1 . . ?
C22 C12 C11 113.7(2) . . ?
C22 C12 H12 108.1 . . ?
C23 C28 H28 120.2 . . ?
C27 C28 C23 119.5(3) . . ?
C27 C28 H28 120.2 . . ?
C1 C2 H2 119.6 . . ?
C3 C2 C1 120.9(3) . . ?
C3 C2 H2 119.6 . . ?
C24 C25 H25 119.6 . . ?
C24 C25 C26 120.8(3) . . ?
C26 C25 H25 119.6 . . ?
C6 C5 H5 119.6 . . ?
C4 C5 C6 120.9(3) . . ?
C4 C5 H5 119.6 . . ?
C22 C21 H21 119.3 . . ?
C22 C21 C20 121.4(3) . . ?
C20 C21 H21 119.3 . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.8(3) . . ?
C4 C3 H3 119.6 . . ?
C25 C26 C29 119.7(3) . . ?
C27 C26 C25 118.8(3) . . ?
C27 C26 C29 121.5(3) . . ?
C14 C15 H15 119.6 . . ?
C14 C15 C16 120.8(4) . . ?
C16 C15 H15 119.6 . . ?
C19 C18 C13 119.2(3) . . ?
C19 C18 C17 121.1(3) . . ?
C17 C18 C13 119.6(4) . . ?
C5 C4 C3 120.2(3) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C27 C26 121.0(3) . . ?
C28 C27 H27 119.5 . . ?
C26 C27 H27 119.5 . . ?
C18 C19 H19 119.5 . . ?
C20 C19 C18 120.9(3) . . ?
C20 C19 H19 119.5 . . ?
C21 C20 H20 119.8 . . ?
C19 C20 C21 120.4(3) . . ?
C19 C20 H20 119.8 . . ?
C18 C17 H17 119.3 . . ?
C16 C17 C18 121.3(4) . . ?
C16 C17 H17 119.3 . . ?
C15 C16 H16 120.2 . . ?
C17 C16 C15 119.6(4) . . ?
C17 C16 H16 120.2 . . ?

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 C12 C11 148.88(18) . . . . ?
S1 N1 C12 C22 -86.1(2) . . . . ?
S1 C23 C24 C25 176.0(2) . . . . ?
S1 C23 C28 C27 -176.8(2) . . . . ?
O1 C11 C12 N1 67.2(2) . . . . ?
O1 C11 C12 C22 -57.2(3) . . . . ?
O2 S1 N1 C12 60.0(2) . . . . ?
O2 S1 C23 C24 167.8(2) . . . . ?
O2 S1 C23 C28 -16.5(3) . . . . ?
O3 S1 N1 C12 -171.07(18) . . . . ?
O3 S1 C23 C24 37.3(3) . . . . ?
O3 S1 C23 C28 -147.0(2) . . . . ?
N1 S1 C23 C24 -77.3(2) . . . . ?
N1 S1 C23 C28 98.4(2) . . . . ?
C1 C10 C11 O1 -164.7(2) . . . . ?
C1 C10 C11 C12 74.1(3) . . . . ?
C1 C10 C9 C8 -1.5(4) . . . . ?
C1 C6 C7 C8 -0.8(4) . . . . ?
C1 C6 C5 C4 0.5(4) . . . . ?
C1 C2 C3 C4 0.2(4) . . . . ?
C10 C1 C6 C7 -2.1(4) . . . . ?
C10 C1 C6 C5 178.3(2) . . . . ?
C10 C1 C2 C3 -178.6(3) . . . . ?
C10 C11 C12 N1 -167.7(2) . . . . ?
C10 C11 C12 C22 67.9(3) . . . . ?
C10 C9 C8 C7 -1.4(4) . . . . ?
C11 C10 C9 C8 179.0(2) . . . . ?
C22 C13 C14 C15 178.0(3) . . . . ?
C22 C13 C18 C19 1.3(4) . . . . ?
C22 C13 C18 C17 -179.1(3) . . . . ?
C22 C21 C20 C19 1.3(5) . . . . ?
C13 C22 C12 N1 152.1(2) . . . . ?
C13 C22 C12 C11 -87.2(3) . . . . ?
C13 C22 C21 C20 -0.2(4) . . . . ?
C13 C14 C15 C16 2.0(5) . . . . ?
C13 C18 C19 C20 -0.2(5) . . . . ?
C13 C18 C17 C16 0.4(5) . . . . ?
C9 C10 C11 O1 14.7(3) . . . . ?
C9 C10 C11 C12 -106.5(3) . . . . ?
C23 S1 N1 C12 -55.0(2) . . . . ?
C23 C24 C25 C26 0.3(4) . . . . ?
C23 C28 C27 C26 1.3(4) . . . . ?
C6 C1 C10 C11 -177.4(2) . . . . ?
C6 C1 C10 C9 3.2(3) . . . . ?
C6 C1 C2 C3 1.0(4) . . . . ?
C6 C7 C8 C9 2.6(4) . . . . ?
C6 C5 C4 C3 0.8(5) . . . . ?
C14 C13 C18 C19 -177.8(3) . . . . ?
C14 C13 C18 C17 1.8(4) . . . . ?
C14 C15 C16 C17 0.4(5) . . . . ?
C24 C23 C28 C27 -1.1(4) . . . . ?
C24 C25 C26 C29 -179.6(3) . . . . ?
C24 C25 C26 C27 -0.2(4) . . . . ?
C7 C6 C5 C4 -179.2(3) . . . . ?
C12 C22 C13 C14 -3.7(4) . . . . ?
C12 C22 C13 C18 177.3(2) . . . . ?
C12 C22 C21 C20 -178.7(3) . . . . ?
C28 C23 C24 C25 0.3(4) . . . . ?
C2 C1 C10 C11 2.2(4) . . . . ?
C2 C1 C10 C9 -177.2(2) . . . . ?
C2 C1 C6 C7 178.3(2) . . . . ?
C2 C1 C6 C5 -1.3(4) . . . . ?
C2 C3 C4 C5 -1.1(5) . . . . ?
C25 C26 C27 C28 -0.6(4) . . . . ?
C5 C6 C7 C8 178.9(3) . . . . ?
C21 C22 C13 C14 177.9(3) . . . . ?
C21 C22 C13 C18 -1.1(4) . . . . ?
C21 C22 C12 N1 -29.5(3) . . . . ?
C21 C22 C12 C11 91.2(3) . . . . ?
C18 C13 C14 C15 -3.0(4) . . . . ?
C18 C19 C20 C21 -1.1(5) . . . . ?
C18 C17 C16 C15 -1.5(5) . . . . ?
C29 C26 C27 C28 178.8(3) . . . . ?
C19 C18 C17 C16 180.0(3) . . . . ?
C17 C18 C19 C20 -179.8(3) . . . . ?

_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 2.211
_oxdiff_exptl_absorpt_empirical_full_min 0.585
