# 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_wlx-1
_database_code_depnum_ccdc_archive 'CCDC 2234183'
loop_
_audit_author_name
_audit_author_address
'Zhongyi Zeng'
;Guangzhou Medical University
China
;
_audit_update_record             
;
2023-01-04 deposited with the CCDC.	2023-10-17 downloaded from the CCDC.
;
_audit_creation_date             2022-05-19
_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         'C27 H28 F N O S'
_chemical_formula_sum            'C27 H28 F N O S'
_chemical_formula_weight         433.56
_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'
F F 0.0171 0.0103 '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                   8.4633(6)
_cell_length_b                   18.2176(15)
_cell_length_c                   15.2067(10)
_cell_angle_alpha                90
_cell_angle_beta                 99.985(7)
_cell_angle_gamma                90
_cell_volume                     2309.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4241
_cell_measurement_temperature    170.0(2)
_cell_measurement_theta_max      28.1830
_cell_measurement_theta_min      2.5640
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.167
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.02547
_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            'light yellow'
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_unetI/netI     0.0457
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10552
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.236
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170.0(2)
_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    -14.00  29.00   1.00    2.20    --  -11.51 -99.00 -90.00   43
  2  ω    -29.00  48.00   1.00    2.20    --  -11.51  57.00  90.00   77
  3  ω    -84.00   7.00   1.00    2.20    --  -11.51 -38.00 150.00   91
;
_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      -0.0723898000
_diffrn_orient_matrix_UB_12      0.0084156000
_diffrn_orient_matrix_UB_13      -0.0292771000
_diffrn_orient_matrix_UB_21      -0.0424616000
_diffrn_orient_matrix_UB_22      -0.0239962000
_diffrn_orient_matrix_UB_23      0.0243336000
_diffrn_orient_matrix_UB_31      -0.0139968000
_diffrn_orient_matrix_UB_32      0.0295036000
_diffrn_orient_matrix_UB_33      0.0281363000
_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                3199
_reflns_number_total             4059
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.356
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         4059
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0485
_refine_ls_restrained_S_all      1.025
_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)+(0.0564P)²+0.7580P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1129
_refine_ls_wR_factor_ref         0.1245
_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 Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C17(H17A,H17B), C24(H24A,H24B), C25(H25A,H25B), C26(H26A,H26B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C14(H14), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23)
2.c Idealised Me refined as rotating group:
 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 0.56070(6) 0.31473(3) 0.49933(3) 0.02747(17) Uani 1 1 d . . . . .
F1 F 1.00025(16) 0.18356(8) 0.34855(9) 0.0473(4) Uani 1 1 d . . . . .
O1 O 0.64764(17) 0.38205(8) 0.49020(10) 0.0367(4) Uani 1 1 d . . . . .
N1 N 0.5523(2) 0.25249(10) 0.43123(11) 0.0316(4) Uani 1 1 d . . . . .
C1 C 0.3651(2) 0.34199(12) 0.51173(13) 0.0303(5) Uani 1 1 d . . . . .
C2 C 0.2507(3) 0.28938(14) 0.51554(15) 0.0375(6) Uani 1 1 d . . . . .
H2 H 0.272450 0.240244 0.506136 0.045 Uiso 1 1 calc R U . . .
C3 C 0.1019(3) 0.31029(16) 0.53359(17) 0.0488(7) Uani 1 1 d . . . . .
H3 H 0.024463 0.274956 0.538174 0.059 Uiso 1 1 calc R U . . .
C4 C 0.0692(3) 0.38303(18) 0.54466(18) 0.0584(8) Uani 1 1 d . . . . .
H4 H -0.031030 0.396898 0.556083 0.070 Uiso 1 1 calc R U . . .
C5 C 0.1828(3) 0.43541(17) 0.5391(2) 0.0667(9) Uani 1 1 d . . . . .
H5 H 0.159191 0.484703 0.546040 0.080 Uiso 1 1 calc R U . . .
C6 C 0.3324(3) 0.41518(14) 0.52304(18) 0.0509(7) Uani 1 1 d . . . . .
H6 H 0.410340 0.450594 0.519912 0.061 Uiso 1 1 calc R U . . .
C7 C 0.6429(2) 0.26635(12) 0.59632(13) 0.0270(5) Uani 1 1 d . . . . .
C8 C 0.6903(2) 0.19874(12) 0.56869(13) 0.0280(5) Uani 1 1 d . . . . .
C9 C 0.7739(2) 0.15193(13) 0.63262(14) 0.0348(5) Uani 1 1 d . . . . .
H9 H 0.809178 0.106340 0.616413 0.042 Uiso 1 1 calc R U . . .
C10 C 0.8037(3) 0.17455(14) 0.72079(15) 0.0380(6) Uani 1 1 d . . . . .
H10 H 0.860509 0.143728 0.763771 0.046 Uiso 1 1 calc R U . . .
C11 C 0.7512(3) 0.24172(14) 0.74677(15) 0.0382(6) Uani 1 1 d . . . . .
H11 H 0.770727 0.254882 0.806767 0.046 Uiso 1 1 calc R U . . .
C12 C 0.6701(2) 0.28926(13) 0.68429(13) 0.0329(5) Uani 1 1 d . . . . .
H12 H 0.635095 0.334862 0.700623 0.039 Uiso 1 1 calc R U . . .
C13 C 0.6471(2) 0.18734(11) 0.46792(13) 0.0279(5) Uani 1 1 d . . . . .
C14 C 0.8029(3) 0.17672(11) 0.43289(14) 0.0299(5) Uani 1 1 d . . . . .
H14 H 0.876447 0.145446 0.466647 0.036 Uiso 1 1 calc R U . . .
C15 C 0.8496(3) 0.20493(12) 0.36222(15) 0.0332(5) Uani 1 1 d . . . . .
C16 C 0.7759(3) 0.25760(13) 0.29299(14) 0.0360(5) Uani 1 1 d . . . . .
H16A H 0.662857 0.262705 0.295913 0.043 Uiso 1 1 calc R U . . .
H16B H 0.784285 0.238217 0.234564 0.043 Uiso 1 1 calc R U . . .
C17 C 0.8552(3) 0.33323(13) 0.30387(16) 0.0397(6) Uani 1 1 d . . . . .
H17A H 0.857638 0.350245 0.364533 0.048 Uiso 1 1 calc R U . . .
H17B H 0.965211 0.329026 0.294238 0.048 Uiso 1 1 calc R U . . .
C18 C 0.7689(3) 0.38882(13) 0.23996(15) 0.0348(5) Uani 1 1 d . . . . .
C19 C 0.7852(3) 0.38962(14) 0.15122(16) 0.0461(6) Uani 1 1 d . . . . .
H19 H 0.853598 0.356157 0.130878 0.055 Uiso 1 1 calc R U . . .
C20 C 0.7017(3) 0.43915(16) 0.09234(17) 0.0517(7) Uani 1 1 d . . . . .
H20 H 0.714163 0.438800 0.032763 0.062 Uiso 1 1 calc R U . . .
C21 C 0.6002(3) 0.48913(15) 0.12111(18) 0.0489(7) Uani 1 1 d . . . . .
H21 H 0.542496 0.522096 0.081177 0.059 Uiso 1 1 calc R U . . .
C22 C 0.5849(3) 0.48978(14) 0.20949(18) 0.0467(6) Uani 1 1 d . . . . .
H22 H 0.518913 0.524304 0.229950 0.056 Uiso 1 1 calc R U . . .
C23 C 0.6670(3) 0.43952(13) 0.26812(15) 0.0390(6) Uani 1 1 d . . . . .
H23 H 0.653531 0.439755 0.327533 0.047 Uiso 1 1 calc R U . . .
C24 C 0.5417(3) 0.11853(12) 0.44575(14) 0.0330(5) Uani 1 1 d . . . . .
H24A H 0.595313 0.077086 0.478119 0.040 Uiso 1 1 calc R U . . .
H24B H 0.441137 0.126072 0.466852 0.040 Uiso 1 1 calc R U . . .
C25 C 0.5053(3) 0.09945(12) 0.34708(14) 0.0332(5) Uani 1 1 d . . . . .
H25A H 0.468522 0.143299 0.313477 0.040 Uiso 1 1 calc R U . . .
H25B H 0.603566 0.083501 0.328207 0.040 Uiso 1 1 calc R U . . .
C26 C 0.3802(3) 0.04010(15) 0.32493(16) 0.0462(6) Uani 1 1 d . . . . .
H26A H 0.279189 0.057719 0.338804 0.055 Uiso 1 1 calc R U . . .
H26B H 0.412417 -0.002333 0.362277 0.055 Uiso 1 1 calc R U . . .
C27 C 0.3552(3) 0.01687(15) 0.22804(16) 0.0510(7) Uani 1 1 d . . . . .
H27A H 0.324474 0.058713 0.190594 0.076 Uiso 1 1 calc R U . . .
H27B H 0.272192 -0.019576 0.217330 0.076 Uiso 1 1 calc R U . . .
H27C H 0.453182 -0.003276 0.214673 0.076 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 O1 1.4492(15) . ?
S1 N1 1.5289(18) . ?
S1 C1 1.769(2) . ?
S1 C7 1.755(2) . ?
F1 C15 1.383(2) . ?
N1 C13 1.486(3) . ?
C1 C2 1.371(3) . ?
C1 C6 1.379(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.387(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.370(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.367(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.380(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.383(3) . ?
C7 C12 1.382(3) . ?
C8 C9 1.391(3) . ?
C8 C13 1.527(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.383(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.383(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.378(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.518(3) . ?
C13 C24 1.541(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.313(3) . ?
C15 C16 1.480(3) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.529(3) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.503(3) . ?
C18 C19 1.380(3) . ?
C18 C23 1.381(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.377(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.375(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.372(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.379(3) . ?
C23 H23 0.9300 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.519(3) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.510(3) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.512(3) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 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
O1 S1 N1 121.82(9) . . ?
O1 S1 C1 105.81(10) . . ?
O1 S1 C7 111.82(9) . . ?
N1 S1 C1 110.25(10) . . ?
N1 S1 C7 99.32(10) . . ?
C7 S1 C1 107.05(10) . . ?
C13 N1 S1 112.30(13) . . ?
C2 C1 S1 119.29(17) . . ?
C2 C1 C6 120.8(2) . . ?
C6 C1 S1 119.80(18) . . ?
C1 C2 H2 120.4 . . ?
C1 C2 C3 119.2(2) . . ?
C3 C2 H2 120.4 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.0(2) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.5(2) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.1(3) . . ?
C6 C5 H5 120.0 . . ?
C1 C6 C5 119.4(3) . . ?
C1 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
C8 C7 S1 106.59(14) . . ?
C12 C7 S1 129.57(18) . . ?
C12 C7 C8 123.68(19) . . ?
C7 C8 C9 118.2(2) . . ?
C7 C8 C13 113.23(17) . . ?
C9 C8 C13 128.5(2) . . ?
C8 C9 H9 120.7 . . ?
C10 C9 C8 118.7(2) . . ?
C10 C9 H9 120.7 . . ?
C9 C10 H10 119.1 . . ?
C11 C10 C9 121.8(2) . . ?
C11 C10 H10 119.1 . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.4(2) . . ?
C12 C11 H11 119.8 . . ?
C7 C12 H12 121.4 . . ?
C11 C12 C7 117.2(2) . . ?
C11 C12 H12 121.4 . . ?
N1 C13 C8 106.74(16) . . ?
N1 C13 C14 114.53(17) . . ?
N1 C13 C24 108.27(16) . . ?
C8 C13 C24 111.04(16) . . ?
C14 C13 C8 107.34(16) . . ?
C14 C13 C24 108.93(17) . . ?
C13 C14 H14 115.1 . . ?
C15 C14 C13 129.9(2) . . ?
C15 C14 H14 115.1 . . ?
F1 C15 C16 111.18(18) . . ?
C14 C15 F1 115.4(2) . . ?
C14 C15 C16 133.4(2) . . ?
C15 C16 H16A 109.1 . . ?
C15 C16 H16B 109.1 . . ?
C15 C16 C17 112.60(18) . . ?
H16A C16 H16B 107.8 . . ?
C17 C16 H16A 109.1 . . ?
C17 C16 H16B 109.1 . . ?
C16 C17 H17A 109.1 . . ?
C16 C17 H17B 109.1 . . ?
H17A C17 H17B 107.8 . . ?
C18 C17 C16 112.46(18) . . ?
C18 C17 H17A 109.1 . . ?
C18 C17 H17B 109.1 . . ?
C19 C18 C17 121.3(2) . . ?
C19 C18 C23 118.0(2) . . ?
C23 C18 C17 120.7(2) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 C18 121.1(2) . . ?
C20 C19 H19 119.5 . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.4(2) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 120.4 . . ?
C22 C21 C20 119.2(2) . . ?
C22 C21 H21 120.4 . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C23 120.4(2) . . ?
C23 C22 H22 119.8 . . ?
C18 C23 H23 119.5 . . ?
C22 C23 C18 121.0(2) . . ?
C22 C23 H23 119.5 . . ?
C13 C24 H24A 108.7 . . ?
C13 C24 H24B 108.7 . . ?
H24A C24 H24B 107.6 . . ?
C25 C24 C13 114.37(17) . . ?
C25 C24 H24A 108.7 . . ?
C25 C24 H24B 108.7 . . ?
C24 C25 H25A 108.9 . . ?
C24 C25 H25B 108.9 . . ?
H25A C25 H25B 107.7 . . ?
C26 C25 C24 113.48(18) . . ?
C26 C25 H25A 108.9 . . ?
C26 C25 H25B 108.9 . . ?
C25 C26 H26A 109.0 . . ?
C25 C26 H26B 109.0 . . ?
C25 C26 C27 113.1(2) . . ?
H26A C26 H26B 107.8 . . ?
C27 C26 H26A 109.0 . . ?
C27 C26 H26B 109.0 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 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 N1 C13 C8 12.5(2) . . . . ?
S1 N1 C13 C14 -106.13(17) . . . . ?
S1 N1 C13 C24 132.12(15) . . . . ?
S1 C1 C2 C3 174.02(17) . . . . ?
S1 C1 C6 C5 -175.4(2) . . . . ?
S1 C7 C8 C9 173.95(16) . . . . ?
S1 C7 C8 C13 -3.7(2) . . . . ?
S1 C7 C12 C11 -173.79(17) . . . . ?
F1 C15 C16 C17 -71.9(2) . . . . ?
O1 S1 N1 C13 109.48(15) . . . . ?
O1 S1 C1 C2 175.42(16) . . . . ?
O1 S1 C1 C6 -8.6(2) . . . . ?
O1 S1 C7 C8 -119.60(14) . . . . ?
O1 S1 C7 C12 55.8(2) . . . . ?
N1 S1 C1 C2 41.9(2) . . . . ?
N1 S1 C1 C6 -142.17(19) . . . . ?
N1 S1 C7 C8 10.28(16) . . . . ?
N1 S1 C7 C12 -174.27(19) . . . . ?
N1 C13 C14 C15 -17.3(3) . . . . ?
N1 C13 C24 C25 68.2(2) . . . . ?
C1 S1 N1 C13 -125.72(15) . . . . ?
C1 S1 C7 C8 124.94(15) . . . . ?
C1 S1 C7 C12 -59.6(2) . . . . ?
C1 C2 C3 C4 2.0(4) . . . . ?
C2 C1 C6 C5 0.5(4) . . . . ?
C2 C3 C4 C5 -0.7(4) . . . . ?
C3 C4 C5 C6 -0.7(5) . . . . ?
C4 C5 C6 C1 0.8(4) . . . . ?
C6 C1 C2 C3 -1.9(3) . . . . ?
C7 S1 N1 C13 -13.56(16) . . . . ?
C7 S1 C1 C2 -65.18(19) . . . . ?
C7 S1 C1 C6 110.8(2) . . . . ?
C7 C8 C9 C10 1.0(3) . . . . ?
C7 C8 C13 N1 -4.8(2) . . . . ?
C7 C8 C13 C14 118.47(19) . . . . ?
C7 C8 C13 C24 -122.57(19) . . . . ?
C8 C7 C12 C11 1.0(3) . . . . ?
C8 C9 C10 C11 0.7(3) . . . . ?
C8 C13 C14 C15 -135.6(2) . . . . ?
C8 C13 C24 C25 -174.93(18) . . . . ?
C9 C8 C13 N1 177.9(2) . . . . ?
C9 C8 C13 C14 -58.9(3) . . . . ?
C9 C8 C13 C24 60.1(3) . . . . ?
C9 C10 C11 C12 -1.6(3) . . . . ?
C10 C11 C12 C7 0.8(3) . . . . ?
C12 C7 C8 C9 -1.8(3) . . . . ?
C12 C7 C8 C13 -179.47(18) . . . . ?
C13 C8 C9 C10 178.2(2) . . . . ?
C13 C14 C15 F1 -179.64(19) . . . . ?
C13 C14 C15 C16 2.2(4) . . . . ?
C13 C24 C25 C26 -170.26(19) . . . . ?
C14 C13 C24 C25 -56.9(2) . . . . ?
C14 C15 C16 C17 106.4(3) . . . . ?
C15 C16 C17 C18 -173.64(19) . . . . ?
C16 C17 C18 C19 -76.9(3) . . . . ?
C16 C17 C18 C23 101.3(3) . . . . ?
C17 C18 C19 C20 177.9(2) . . . . ?
C17 C18 C23 C22 -178.7(2) . . . . ?
C18 C19 C20 C21 0.1(4) . . . . ?
C19 C18 C23 C22 -0.5(3) . . . . ?
C19 C20 C21 C22 1.0(4) . . . . ?
C20 C21 C22 C23 -1.9(4) . . . . ?
C21 C22 C23 C18 1.6(4) . . . . ?
C23 C18 C19 C20 -0.4(4) . . . . ?
C24 C13 C14 C15 104.1(3) . . . . ?
C24 C25 C26 C27 -175.0(2) . . . . ?

_olex2_date_sample_data_collection 2022-05-19
_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 31.040
_oxdiff_exptl_absorpt_empirical_full_min 0.642
