# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# 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_305-2-2
_database_code_depnum_ccdc_archive 'CCDC 2232496'
loop_
_audit_author_name
_audit_author_address
'Rao weidong'
;Nanjing Forestry University
China
;
_audit_update_record             
;
2022-12-23 deposited with the CCDC.	2023-05-27 downloaded from the CCDC.
;
_audit_creation_date             2022-02-23
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H25 N O3 S'
_chemical_formula_sum            'C32 H25 N O3 S'
_chemical_formula_weight         503.59
_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/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                   8.7554(8)
_cell_length_b                   13.6091(19)
_cell_length_c                   20.639(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.860(9)
_cell_angle_gamma                90
_cell_volume                     2458.0(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3843
_cell_measurement_temperature    179.99(10)
_cell_measurement_theta_max      28.3100
_cell_measurement_theta_min      2.5650
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.168
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.29588
_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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0910
_diffrn_reflns_av_unetI/netI     0.0754
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15092
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         2.478
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      179.99(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 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    -58.00  39.00   1.00    5.00    --   12.05 -57.00  30.00   97
  2  ω    -20.00  81.00   1.00    5.00    --   12.05  77.00 -60.00  101
  3  ω    -12.00  82.00   1.00    5.00    --   12.05  57.00-180.00   94
;
_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      -0.0365454000
_diffrn_orient_matrix_UB_12      -0.0458524000
_diffrn_orient_matrix_UB_13      0.0048831000
_diffrn_orient_matrix_UB_21      -0.0634203000
_diffrn_orient_matrix_UB_22      0.0246615000
_diffrn_orient_matrix_UB_23      0.0129992000
_diffrn_orient_matrix_UB_31      -0.0346407000
_diffrn_orient_matrix_UB_32      0.0031720000
_diffrn_orient_matrix_UB_33      -0.0314605000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3449
_reflns_number_total             4340
_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 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.919
_refine_diff_density_min         -0.540
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         4340
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.1305
_refine_ls_R_factor_gt           0.1131
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0766P)²+26.1765P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2842
_refine_ls_wR_factor_ref         0.2937
_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. Uiso/Uaniso restraints and constraints
Uanis(C3) \\sim Ueq, Uanis(C2) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.004
Uanis(C1) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C5) \\sim Ueq: with sigma of
0.002 and sigma for terminal atoms of 0.004
3.a Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C19(H19A,H19B)
3.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16), C22(H22), C23(H23), C24(H24), C25(H25), C27(H27), C28(H28),
  C30(H30), C31(H31)
3.c Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C)
;
_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 0.19842(18) 0.51156(11) 0.42176(8) 0.0233(4) Uani 1 1 d . . . . .
O1 O 0.1165(5) 0.8347(4) 0.3485(3) 0.0359(13) Uani 1 1 d . . . . .
O2 O 0.0780(5) 0.4856(4) 0.3760(2) 0.0318(11) Uani 1 1 d . . . . .
O3 O 0.2313(6) 0.4491(3) 0.4761(2) 0.0316(11) Uani 1 1 d . . . . .
N1 N 0.1621(6) 0.6201(4) 0.4518(3) 0.0211(11) Uani 1 1 d . . . . .
C1 C 0.5118(7) 0.8266(4) 0.5050(3) 0.0185(13) Uani 1 1 d . U . . .
C2 C 0.3603(7) 0.8099(4) 0.4793(3) 0.0165(12) Uani 1 1 d . U . . .
C3 C 0.3360(7) 0.7946(4) 0.4140(3) 0.0180(13) Uani 1 1 d . U . . .
C4 C 0.4577(7) 0.7976(5) 0.3693(3) 0.0196(13) Uani 1 1 d . U . . .
C5 C 0.6077(7) 0.8173(5) 0.3954(3) 0.0199(13) Uani 1 1 d . U . . .
C6 C 0.6298(7) 0.8289(4) 0.4626(3) 0.0207(13) Uani 1 1 d . . . . .
H6 H 0.728692 0.838660 0.479205 0.025 Uiso 1 1 calc R U . . .
C7 C 0.7300(7) 0.8237(5) 0.3519(3) 0.0258(15) Uani 1 1 d . . . . .
H7 H 0.828107 0.836909 0.368153 0.031 Uiso 1 1 calc R U . . .
C8 C 0.7064(8) 0.8108(5) 0.2873(4) 0.0337(17) Uani 1 1 d . . . . .
H8 H 0.787851 0.815710 0.259651 0.040 Uiso 1 1 calc R U . . .
C9 C 0.5586(9) 0.7898(5) 0.2620(3) 0.0333(17) Uani 1 1 d . . . . .
H9 H 0.543171 0.780508 0.217626 0.040 Uiso 1 1 calc R U . . .
C10 C 0.4377(8) 0.7831(5) 0.3020(3) 0.0267(15) Uani 1 1 d . . . . .
H10 H 0.340999 0.768728 0.284530 0.032 Uiso 1 1 calc R U . . .
C11 C 0.5418(6) 0.8387(5) 0.5758(3) 0.0197(13) Uani 1 1 d . . . . .
C12 C 0.5703(8) 0.9309(5) 0.6027(3) 0.0267(15) Uani 1 1 d . . . . .
H12 H 0.567843 0.986204 0.576271 0.032 Uiso 1 1 calc R U . . .
C13 C 0.6021(8) 0.9410(5) 0.6681(3) 0.0323(16) Uani 1 1 d . . . . .
H13 H 0.620426 1.003009 0.685620 0.039 Uiso 1 1 calc R U . . .
C14 C 0.6069(8) 0.8590(5) 0.7078(3) 0.0292(15) Uani 1 1 d . . . . .
H14 H 0.629098 0.865930 0.751936 0.035 Uiso 1 1 calc R U . . .
C15 C 0.5789(8) 0.7677(5) 0.6822(3) 0.0329(17) Uani 1 1 d . . . . .
H15 H 0.580393 0.712721 0.709020 0.040 Uiso 1 1 calc R U . . .
C16 C 0.5483(8) 0.7574(5) 0.6165(3) 0.0309(16) Uani 1 1 d . . . . .
H16 H 0.531865 0.695047 0.599246 0.037 Uiso 1 1 calc R U . . .
C17 C 0.1757(7) 0.7798(4) 0.3881(3) 0.0203(13) Uani 1 1 d . . . . .
C18 C 0.0823(7) 0.6919(4) 0.4111(3) 0.0218(14) Uani 1 1 d . . . . .
H18A H -0.003380 0.716920 0.434705 0.026 Uiso 1 1 calc R U . . .
H18B H 0.040765 0.658099 0.373062 0.026 Uiso 1 1 calc R U . . .
C19 C 0.1887(7) 0.6354(5) 0.5222(3) 0.0246(14) Uani 1 1 d . . . . .
H19A H 0.295994 0.625216 0.533310 0.029 Uiso 1 1 calc R U . . .
H19B H 0.129974 0.587763 0.545925 0.029 Uiso 1 1 calc R U . . .
C20 C 0.1425(7) 0.7384(5) 0.5417(3) 0.0205(13) Uani 1 1 d . . . . .
C21 C 0.2266(7) 0.8191(4) 0.5228(3) 0.0183(13) Uani 1 1 d . . . . .
C22 C 0.1832(7) 0.9142(5) 0.5422(3) 0.0269(15) Uani 1 1 d . . . . .
H22 H 0.239234 0.968575 0.529520 0.032 Uiso 1 1 calc R U . . .
C23 C 0.0559(8) 0.9266(5) 0.5804(3) 0.0304(16) Uani 1 1 d . . . . .
H23 H 0.027641 0.989177 0.593446 0.036 Uiso 1 1 calc R U . . .
C24 C -0.0278(7) 0.8462(5) 0.5987(3) 0.0269(15) Uani 1 1 d . . . . .
H24 H -0.113100 0.854532 0.623835 0.032 Uiso 1 1 calc R U . . .
C25 C 0.0153(7) 0.7522(5) 0.5796(3) 0.0269(15) Uani 1 1 d . . . . .
H25 H -0.041429 0.698102 0.592193 0.032 Uiso 1 1 calc R U . . .
C26 C 0.3655(7) 0.5215(4) 0.3763(3) 0.0212(13) Uani 1 1 d . . . . .
C27 C 0.3607(8) 0.5013(5) 0.3115(3) 0.0248(14) Uani 1 1 d . . . . .
H27 H 0.269189 0.482516 0.290960 0.030 Uiso 1 1 calc R U . . .
C28 C 0.4930(8) 0.5087(5) 0.2760(3) 0.0317(16) Uani 1 1 d . . . . .
H28 H 0.490220 0.492771 0.232215 0.038 Uiso 1 1 calc R U . . .
C29 C 0.6292(8) 0.5400(5) 0.3060(3) 0.0283(15) Uani 1 1 d . . . . .
C30 C 0.6313(8) 0.5596(5) 0.3715(3) 0.0279(15) Uani 1 1 d . . . . .
H30 H 0.723042 0.577734 0.392148 0.033 Uiso 1 1 calc R U . . .
C31 C 0.5012(7) 0.5530(5) 0.4076(3) 0.0249(14) Uani 1 1 d . . . . .
H31 H 0.503775 0.569060 0.451459 0.030 Uiso 1 1 calc R U . . .
C32 C 0.7710(9) 0.5529(6) 0.2672(4) 0.043(2) Uani 1 1 d . . . . .
H32A H 0.824823 0.610738 0.281673 0.065 Uiso 1 1 calc R U . . .
H32B H 0.742484 0.559709 0.222073 0.065 Uiso 1 1 calc R U . . .
H32C H 0.835916 0.496546 0.273012 0.065 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 1.436(5) . ?
S1 O3 1.428(5) . ?
S1 N1 1.637(5) . ?
S1 C26 1.769(6) . ?
O1 C17 1.213(8) . ?
N1 C18 1.453(8) . ?
N1 C19 1.478(8) . ?
C1 C2 1.430(8) . ?
C1 C6 1.376(9) . ?
C1 C11 1.486(9) . ?
C2 C3 1.373(8) . ?
C2 C21 1.504(8) . ?
C3 C4 1.433(8) . ?
C3 C17 1.499(8) . ?
C4 C5 1.429(8) . ?
C4 C10 1.410(9) . ?
C5 C6 1.403(9) . ?
C5 C7 1.421(9) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.354(10) . ?
C8 H8 0.9300 . ?
C8 C9 1.409(11) . ?
C9 H9 0.9300 . ?
C9 C10 1.366(10) . ?
C10 H10 0.9300 . ?
C11 C12 1.392(9) . ?
C11 C16 1.389(9) . ?
C12 H12 0.9300 . ?
C12 C13 1.375(9) . ?
C13 H13 0.9300 . ?
C13 C14 1.385(10) . ?
C14 H14 0.9300 . ?
C14 C15 1.369(10) . ?
C15 H15 0.9300 . ?
C15 C16 1.380(10) . ?
C16 H16 0.9300 . ?
C17 C18 1.532(8) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.517(9) . ?
C20 C21 1.385(9) . ?
C20 C25 1.394(9) . ?
C21 C22 1.410(9) . ?
C22 H22 0.9300 . ?
C22 C23 1.396(9) . ?
C23 H23 0.9300 . ?
C23 C24 1.377(10) . ?
C24 H24 0.9300 . ?
C24 C25 1.394(9) . ?
C25 H25 0.9300 . ?
C26 C27 1.365(9) . ?
C26 C31 1.402(9) . ?
C27 H27 0.9300 . ?
C27 C28 1.393(10) . ?
C28 H28 0.9300 . ?
C28 C29 1.392(10) . ?
C29 C30 1.378(10) . ?
C29 C32 1.510(10) . ?
C30 H30 0.9300 . ?
C30 C31 1.384(9) . ?
C31 H31 0.9300 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 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
O2 S1 N1 108.9(3) . . ?
O2 S1 C26 105.8(3) . . ?
O3 S1 O2 119.7(3) . . ?
O3 S1 N1 106.0(3) . . ?
O3 S1 C26 108.3(3) . . ?
N1 S1 C26 107.8(3) . . ?
C18 N1 S1 118.9(4) . . ?
C18 N1 C19 122.1(5) . . ?
C19 N1 S1 118.2(4) . . ?
C2 C1 C11 121.0(5) . . ?
C6 C1 C2 118.3(5) . . ?
C6 C1 C11 120.7(5) . . ?
C1 C2 C21 119.7(5) . . ?
C3 C2 C1 120.1(5) . . ?
C3 C2 C21 119.9(5) . . ?
C2 C3 C4 122.1(5) . . ?
C2 C3 C17 119.0(5) . . ?
C4 C3 C17 118.8(5) . . ?
C5 C4 C3 117.2(5) . . ?
C10 C4 C3 124.1(6) . . ?
C10 C4 C5 118.7(6) . . ?
C6 C5 C4 119.3(5) . . ?
C6 C5 C7 122.3(6) . . ?
C7 C5 C4 118.4(6) . . ?
C1 C6 C5 122.9(5) . . ?
C1 C6 H6 118.5 . . ?
C5 C6 H6 118.5 . . ?
C5 C7 H7 119.3 . . ?
C8 C7 C5 121.4(6) . . ?
C8 C7 H7 119.3 . . ?
C7 C8 H8 120.0 . . ?
C7 C8 C9 120.0(6) . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.7(7) . . ?
C10 C9 H9 119.7 . . ?
C4 C10 H10 119.6 . . ?
C9 C10 C4 120.8(6) . . ?
C9 C10 H10 119.6 . . ?
C12 C11 C1 121.1(5) . . ?
C16 C11 C1 120.6(6) . . ?
C16 C11 C12 118.2(6) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 C11 120.6(6) . . ?
C13 C12 H12 119.7 . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 120.1(7) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.1(6) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 120.1 . . ?
C14 C15 C16 119.8(6) . . ?
C16 C15 H15 120.1 . . ?
C11 C16 H16 119.5 . . ?
C15 C16 C11 121.1(6) . . ?
C15 C16 H16 119.5 . . ?
O1 C17 C3 122.2(6) . . ?
O1 C17 C18 118.0(5) . . ?
C3 C17 C18 119.8(5) . . ?
N1 C18 C17 116.9(5) . . ?
N1 C18 H18A 108.1 . . ?
N1 C18 H18B 108.1 . . ?
C17 C18 H18A 108.1 . . ?
C17 C18 H18B 108.1 . . ?
H18A C18 H18B 107.3 . . ?
N1 C19 H19A 109.5 . . ?
N1 C19 H19B 109.5 . . ?
N1 C19 C20 110.9(5) . . ?
H19A C19 H19B 108.1 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
C21 C20 C19 120.6(5) . . ?
C21 C20 C25 119.5(6) . . ?
C25 C20 C19 119.9(6) . . ?
C20 C21 C2 122.2(5) . . ?
C20 C21 C22 119.8(6) . . ?
C22 C21 C2 117.9(5) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 C21 119.9(6) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.1(6) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 120.0(6) . . ?
C25 C24 H24 120.0 . . ?
C20 C25 C24 120.7(6) . . ?
C20 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C27 C26 S1 120.3(5) . . ?
C27 C26 C31 120.9(6) . . ?
C31 C26 S1 118.8(5) . . ?
C26 C27 H27 120.0 . . ?
C26 C27 C28 120.0(6) . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 119.9 . . ?
C29 C28 C27 120.3(6) . . ?
C29 C28 H28 119.9 . . ?
C28 C29 C32 120.5(7) . . ?
C30 C29 C28 118.6(6) . . ?
C30 C29 C32 120.9(7) . . ?
C29 C30 H30 119.0 . . ?
C29 C30 C31 122.1(6) . . ?
C31 C30 H30 119.0 . . ?
C26 C31 H31 121.0 . . ?
C30 C31 C26 118.1(6) . . ?
C30 C31 H31 120.9 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 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 N1 C18 C17 -109.2(6) . . . . ?
S1 N1 C19 C20 -177.5(4) . . . . ?
S1 C26 C27 C28 -179.6(5) . . . . ?
S1 C26 C31 C30 179.4(5) . . . . ?
O1 C17 C18 N1 172.0(6) . . . . ?
O2 S1 N1 C18 -32.3(5) . . . . ?
O2 S1 N1 C19 137.7(5) . . . . ?
O2 S1 C26 C27 -2.7(6) . . . . ?
O2 S1 C26 C31 175.6(5) . . . . ?
O3 S1 N1 C18 -162.3(5) . . . . ?
O3 S1 N1 C19 7.8(5) . . . . ?
O3 S1 C26 C27 126.7(5) . . . . ?
O3 S1 C26 C31 -55.0(6) . . . . ?
N1 S1 C26 C27 -119.0(5) . . . . ?
N1 S1 C26 C31 59.3(6) . . . . ?
N1 C19 C20 C21 -69.8(7) . . . . ?
N1 C19 C20 C25 110.9(6) . . . . ?
C1 C2 C3 C4 -2.0(9) . . . . ?
C1 C2 C3 C17 -178.5(5) . . . . ?
C1 C2 C21 C20 -110.0(7) . . . . ?
C1 C2 C21 C22 72.7(8) . . . . ?
C1 C11 C12 C13 -178.2(6) . . . . ?
C1 C11 C16 C15 178.8(6) . . . . ?
C2 C1 C6 C5 1.1(9) . . . . ?
C2 C1 C11 C12 -104.0(7) . . . . ?
C2 C1 C11 C16 78.7(8) . . . . ?
C2 C3 C4 C5 0.1(9) . . . . ?
C2 C3 C4 C10 -179.5(6) . . . . ?
C2 C3 C17 O1 119.1(7) . . . . ?
C2 C3 C17 C18 -61.9(8) . . . . ?
C2 C21 C22 C23 177.4(6) . . . . ?
C3 C2 C21 C20 76.0(8) . . . . ?
C3 C2 C21 C22 -101.3(7) . . . . ?
C3 C4 C5 C6 2.4(9) . . . . ?
C3 C4 C5 C7 -178.2(6) . . . . ?
C3 C4 C10 C9 178.1(6) . . . . ?
C3 C17 C18 N1 -7.0(9) . . . . ?
C4 C3 C17 O1 -57.5(9) . . . . ?
C4 C3 C17 C18 121.5(6) . . . . ?
C4 C5 C6 C1 -3.0(9) . . . . ?
C4 C5 C7 C8 -0.4(9) . . . . ?
C5 C4 C10 C9 -1.4(10) . . . . ?
C5 C7 C8 C9 -0.5(10) . . . . ?
C6 C1 C2 C3 1.4(9) . . . . ?
C6 C1 C2 C21 -172.5(5) . . . . ?
C6 C1 C11 C12 77.5(8) . . . . ?
C6 C1 C11 C16 -99.8(7) . . . . ?
C6 C5 C7 C8 179.0(6) . . . . ?
C7 C5 C6 C1 177.6(6) . . . . ?
C7 C8 C9 C10 0.5(11) . . . . ?
C8 C9 C10 C4 0.5(10) . . . . ?
C10 C4 C5 C6 -178.1(6) . . . . ?
C10 C4 C5 C7 1.4(9) . . . . ?
C11 C1 C2 C3 -177.1(6) . . . . ?
C11 C1 C2 C21 8.9(9) . . . . ?
C11 C1 C6 C5 179.6(6) . . . . ?
C11 C12 C13 C14 0.4(11) . . . . ?
C12 C11 C16 C15 1.4(10) . . . . ?
C12 C13 C14 C15 -0.5(11) . . . . ?
C13 C14 C15 C16 1.1(11) . . . . ?
C14 C15 C16 C11 -1.6(11) . . . . ?
C16 C11 C12 C13 -0.8(10) . . . . ?
C17 C3 C4 C5 176.6(5) . . . . ?
C17 C3 C4 C10 -3.0(9) . . . . ?
C18 N1 C19 C20 -7.9(8) . . . . ?
C19 N1 C18 C17 81.2(7) . . . . ?
C19 C20 C21 C2 3.7(9) . . . . ?
C19 C20 C21 C22 -179.1(6) . . . . ?
C19 C20 C25 C24 179.2(6) . . . . ?
C20 C21 C22 C23 0.1(9) . . . . ?
C21 C2 C3 C4 172.0(6) . . . . ?
C21 C2 C3 C17 -4.5(8) . . . . ?
C21 C20 C25 C24 -0.2(10) . . . . ?
C21 C22 C23 C24 -0.5(10) . . . . ?
C22 C23 C24 C25 0.6(10) . . . . ?
C23 C24 C25 C20 -0.2(10) . . . . ?
C25 C20 C21 C2 -177.0(6) . . . . ?
C25 C20 C21 C22 0.2(9) . . . . ?
C26 S1 N1 C18 82.0(5) . . . . ?
C26 S1 N1 C19 -108.0(5) . . . . ?
C26 C27 C28 C29 -2.2(10) . . . . ?
C27 C26 C31 C30 -2.3(9) . . . . ?
C27 C28 C29 C30 2.4(10) . . . . ?
C27 C28 C29 C32 -177.0(6) . . . . ?
C28 C29 C30 C31 -2.7(10) . . . . ?
C29 C30 C31 C26 2.6(10) . . . . ?
C31 C26 C27 C28 2.1(9) . . . . ?
C32 C29 C30 C31 176.7(7) . . . . ?

_olex2_date_sample_data_collection 2022-02-23
_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 2.828
_oxdiff_exptl_absorpt_empirical_full_min 0.381
