# 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_567
_audit_block_doi                 10.5517/ccdc.csd.cc2k8b17
_database_code_depnum_ccdc_archive 'CCDC 2361488'
loop_
_audit_author_name
_audit_author_address
'Yuhao Jiang'
;Guangdong Pharmaceutical University
China
;
_audit_update_record             
;
2024-06-10 deposited with the CCDC.	2025-01-28 downloaded from the CCDC.
;
_audit_creation_date             2024-06-07
_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 H21 F3 O2 S'
_chemical_formula_sum            'C26 H21 F3 O2 S'
_chemical_formula_weight         454.49
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C  H O N S F'
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'
F F 0.0727 0.0534 '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                   16.9680(2)
_cell_length_b                   7.77960(10)
_cell_length_c                   18.5953(3)
_cell_angle_alpha                90
_cell_angle_beta                 113.827(2)
_cell_angle_gamma                90
_cell_volume                     2245.45(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12206
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.0320
_cell_measurement_theta_min      2.6220
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.679
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61235
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.92a (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_density_diffrn    1.344
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            14909
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.304
_diffrn_reflns_theta_min         2.980
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    117.00 142.00   0.50    0.20    --   99.00  94.00 179.00   50
  2  ω     32.00  58.00   0.50    0.20    --   99.00 -61.00  90.00   52
  3  ω     37.00  71.00   0.50    0.20    --   99.00 -61.00 -60.00   68
  4  ω     41.00  66.00   0.50    0.20    --   99.00 -61.00-120.00   50
  5  ω     34.00  73.00   0.50    0.20    --   99.00 -61.00-150.00   78
  6  ω     27.00  53.00   0.50    0.20    --   99.00 -45.00 -90.00   52
  7  ω     28.00  53.00   0.50    0.20    --   99.00 -45.00 -30.00   50
  8  ω     27.00  52.00   0.50    0.20    --   99.00 -45.00  90.00   50
  9  ω     27.00  52.00   0.50    0.20    --   99.00 -45.00 120.00   50
 10  ω     27.00  52.00   0.50    0.20    --   99.00 -45.00  60.00   50
 11  ω     27.00  52.00   0.50    0.20    --   99.00 -45.00-150.00   50
 12  ω     32.00 119.00   0.50    0.10    --   45.87  57.00-180.00  174
 13  ω    -24.00  27.00   0.50    0.10    --  -45.87  19.00-180.00  102
 14  ω    -23.00  17.00   0.50    0.10    --  -45.87  19.00 -30.00   80
 15  ω    -26.00  62.00   0.50    0.10    --   45.87 -94.00  68.00  176
 16  ω     47.00  90.00   0.50    0.20    --   99.00 -94.00  68.00   86
 17  ω   -101.00 -56.00   0.50    0.20    --  -99.00  77.00 150.00   90
 18  ω    -62.00 -27.00   0.50    0.20    --  -99.00  61.00  90.00   70
 19  ω    -56.00 -26.00   0.50    0.20    --  -99.00  61.00  30.00   60
 20  ω    -69.00 -28.00   0.50    0.20    --  -99.00  61.00-180.00   82
 21  ω    -63.00 -29.00   0.50    0.20    --  -99.00  61.00   0.00   68
 22  ω   -148.00-119.00   0.50    0.20    --  -99.00 -45.00 150.00   58
 23  ω   -162.00 -84.00   0.50    0.20    --  -99.00 -94.00  68.00  156
 24  ω   -111.00 -86.00   0.50    0.20    --  -99.00 -45.00 150.00   50
 25  ω    -49.00 -23.00   0.50    0.10    --  -45.87  94.00 179.00   52
 26  ω   -104.00 -49.00   0.50    0.20    --  -99.00  94.00 179.00  110
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0460819000
_diffrn_orient_matrix_UB_12      0.1028630000
_diffrn_orient_matrix_UB_13      0.0424352000
_diffrn_orient_matrix_UB_21      0.0114939000
_diffrn_orient_matrix_UB_22      -0.1519105000
_diffrn_orient_matrix_UB_23      0.0565001000
_diffrn_orient_matrix_UB_31      0.0871503000
_diffrn_orient_matrix_UB_32      0.0745417000
_diffrn_orient_matrix_UB_33      0.0566458000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode 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                4077
_reflns_number_total             4346
_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 1.171.43.92a (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.92a 64-bit (release 05-10-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.92a (Rigaku OD, 2023)'
_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    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.460
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       0.00132(15)
_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   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         4346
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0378
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0398P)²+1.6424P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0944
_refine_ls_wR_factor_ref         0.0957
_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:
 C22(H22A,H22B), C25(H25A,H25B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C15(H15), C16(H16), C17(H17), C18(H18), C19(H19)
2.c Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.45322(2) 0.53120(5) 0.72665(2) 0.02492(12) Uani 1 1 d . . . . .
F1 F 0.60842(10) 0.56848(14) 0.60168(8) 0.0548(4) Uani 1 1 d . . . . .
F2 F 0.71954(7) 0.72341(18) 0.62002(7) 0.0500(3) Uani 1 1 d . . . . .
F3 F 0.62218(8) 0.68886(15) 0.50333(6) 0.0400(3) Uani 1 1 d . . . . .
O1 O 0.63316(7) 0.55858(15) 0.79939(7) 0.0273(3) Uani 1 1 d . . . . .
O2 O 0.70247(7) 0.78013(15) 0.77536(7) 0.0260(3) Uani 1 1 d . . . . .
C1 C 0.33897(10) 0.5383(2) 0.69485(9) 0.0217(3) Uani 1 1 d . . . . .
C2 C 0.30379(10) 0.6269(2) 0.73974(9) 0.0239(3) Uani 1 1 d . . . . .
H2 H 0.340456 0.687220 0.785467 0.029 Uiso 1 1 calc R U . . .
C3 C 0.21540(10) 0.6278(2) 0.71809(9) 0.0229(3) Uani 1 1 d . . . . .
H3 H 0.192032 0.690518 0.748741 0.027 Uiso 1 1 calc R U . . .
C4 C 0.16014(10) 0.53774(19) 0.65172(9) 0.0199(3) Uani 1 1 d . . . . .
C5 C 0.19651(10) 0.4481(2) 0.60761(9) 0.0218(3) Uani 1 1 d . . . . .
H5 H 0.160129 0.385730 0.562472 0.026 Uiso 1 1 calc R U . . .
C6 C 0.28508(10) 0.4485(2) 0.62852(9) 0.0227(3) Uani 1 1 d . . . . .
H6 H 0.308656 0.387605 0.597544 0.027 Uiso 1 1 calc R U . . .
C7 C 0.06569(10) 0.5352(2) 0.63083(9) 0.0211(3) Uani 1 1 d . . . . .
C8 C 0.02430(11) 0.6781(2) 0.64439(10) 0.0272(4) Uani 1 1 d . . . . .
H8 H 0.056185 0.780389 0.664593 0.033 Uiso 1 1 calc R U . . .
C9 C -0.06333(11) 0.6735(3) 0.62876(10) 0.0323(4) Uani 1 1 d . . . . .
H9 H -0.090654 0.771942 0.638566 0.039 Uiso 1 1 calc R U . . .
C10 C -0.11026(11) 0.5256(3) 0.59899(10) 0.0327(4) Uani 1 1 d . . . . .
H10 H -0.169796 0.521689 0.588786 0.039 Uiso 1 1 calc R U . . .
C11 C -0.07046(11) 0.3833(2) 0.58408(10) 0.0315(4) Uani 1 1 d . . . . .
H11 H -0.102895 0.282034 0.563060 0.038 Uiso 1 1 calc R U . . .
C12 C 0.01703(10) 0.3877(2) 0.59974(10) 0.0259(3) Uani 1 1 d . . . . .
H12 H 0.043821 0.289401 0.589156 0.031 Uiso 1 1 calc R U . . .
C13 C 0.47368(9) 0.71632(19) 0.68140(8) 0.0177(3) Uani 1 1 d . . . . .
C14 C 0.39759(9) 0.79456(19) 0.61714(9) 0.0182(3) Uani 1 1 d . . . . .
C15 C 0.34897(10) 0.9212(2) 0.63330(10) 0.0239(3) Uani 1 1 d . . . . .
H15 H 0.365283 0.961270 0.685611 0.029 Uiso 1 1 calc R U . . .
C16 C 0.27666(11) 0.9889(2) 0.57295(11) 0.0308(4) Uani 1 1 d . . . . .
H16 H 0.243622 1.075097 0.584235 0.037 Uiso 1 1 calc R U . . .
C17 C 0.25243(11) 0.9317(2) 0.49649(11) 0.0321(4) Uani 1 1 d . . . . .
H17 H 0.203484 0.979879 0.455317 0.039 Uiso 1 1 calc R U . . .
C18 C 0.29973(11) 0.8042(2) 0.48020(10) 0.0290(4) Uani 1 1 d . . . . .
H18 H 0.282781 0.764024 0.427824 0.035 Uiso 1 1 calc R U . . .
C19 C 0.37202(10) 0.7346(2) 0.54025(9) 0.0220(3) Uani 1 1 d . . . . .
H19 H 0.403945 0.646224 0.528911 0.026 Uiso 1 1 calc R U . . .
C20 C 0.55479(9) 0.77326(19) 0.70209(8) 0.0178(3) Uani 1 1 d . . . . .
C21 C 0.62983(10) 0.6897(2) 0.76350(9) 0.0216(3) Uani 1 1 d . . . . .
C22 C 0.68036(10) 0.9393(2) 0.73099(10) 0.0259(3) Uani 1 1 d . . . . .
H22A H 0.721359 0.961937 0.706443 0.031 Uiso 1 1 calc R U . . .
H22B H 0.682829 1.036672 0.766107 0.031 Uiso 1 1 calc R U . . .
C23 C 0.58802(9) 0.9189(2) 0.66700(9) 0.0196(3) Uani 1 1 d . . . . .
C24 C 0.54112(11) 1.0920(2) 0.65703(10) 0.0262(3) Uani 1 1 d . . . . .
H24A H 0.485750 1.086283 0.611414 0.039 Uiso 1 1 calc R U . . .
H24B H 0.576552 1.183231 0.648975 0.039 Uiso 1 1 calc R U . . .
H24C H 0.531160 1.116854 0.704352 0.039 Uiso 1 1 calc R U . . .
C25 C 0.58684(10) 0.8710(2) 0.58602(9) 0.0216(3) Uani 1 1 d . . . . .
H25A H 0.525826 0.858349 0.548954 0.026 Uiso 1 1 calc R U . . .
H25B H 0.610466 0.969910 0.567672 0.026 Uiso 1 1 calc R U . . .
C26 C 0.63376(12) 0.7136(2) 0.57872(10) 0.0309(4) Uani 1 1 d . . . . .


_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 C1 1.7844(16) . ?
S1 C13 1.7717(15) . ?
F1 C26 1.338(2) . ?
F2 C26 1.346(2) . ?
F3 C26 1.349(2) . ?
O1 C21 1.207(2) . ?
O2 C21 1.3579(19) . ?
O2 C22 1.451(2) . ?
C1 C2 1.390(2) . ?
C1 C6 1.391(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.387(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.399(2) . ?
C4 C5 1.396(2) . ?
C4 C7 1.489(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.392(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.391(2) . ?
C7 C12 1.396(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.396(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.382(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.382(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.393(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.490(2) . ?
C13 C20 1.346(2) . ?
C14 C15 1.394(2) . ?
C14 C19 1.396(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.389(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.384(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.385(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.392(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.474(2) . ?
C20 C23 1.525(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.546(2) . ?
C23 C24 1.537(2) . ?
C23 C25 1.544(2) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.496(2) . ?

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
C13 S1 C1 102.28(7) . . ?
C21 O2 C22 109.92(12) . . ?
C2 C1 S1 119.27(12) . . ?
C2 C1 C6 119.59(14) . . ?
C6 C1 S1 121.03(12) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 C1 120.30(15) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 H3 119.5 . . ?
C2 C3 C4 120.94(15) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 C7 120.24(14) . . ?
C5 C4 C3 118.08(14) . . ?
C5 C4 C7 121.66(14) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 C4 121.22(14) . . ?
C6 C5 H5 119.4 . . ?
C1 C6 C5 119.85(15) . . ?
C1 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C8 C7 C4 120.75(14) . . ?
C8 C7 C12 118.35(15) . . ?
C12 C7 C4 120.86(14) . . ?
C7 C8 H8 119.5 . . ?
C7 C8 C9 121.01(16) . . ?
C9 C8 H8 119.5 . . ?
C8 C9 H9 120.1 . . ?
C10 C9 C8 119.86(17) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 H10 120.1 . . ?
C9 C10 C11 119.89(16) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.28(17) . . ?
C12 C11 H11 119.9 . . ?
C7 C12 H12 119.7 . . ?
C11 C12 C7 120.59(16) . . ?
C11 C12 H12 119.7 . . ?
C14 C13 S1 116.13(10) . . ?
C20 C13 S1 120.39(11) . . ?
C20 C13 C14 123.35(13) . . ?
C15 C14 C13 120.84(14) . . ?
C15 C14 C19 119.41(14) . . ?
C19 C14 C13 119.67(14) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.04(16) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.44(17) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 120.1 . . ?
C16 C17 C18 119.82(15) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C19 120.27(16) . . ?
C19 C18 H18 119.9 . . ?
C14 C19 H19 120.0 . . ?
C18 C19 C14 120.00(16) . . ?
C18 C19 H19 120.0 . . ?
C13 C20 C21 122.66(14) . . ?
C13 C20 C23 129.40(13) . . ?
C21 C20 C23 107.84(12) . . ?
O1 C21 O2 120.75(14) . . ?
O1 C21 C20 129.32(14) . . ?
O2 C21 C20 109.90(13) . . ?
O2 C22 H22A 110.2 . . ?
O2 C22 H22B 110.2 . . ?
O2 C22 C23 107.41(12) . . ?
H22A C22 H22B 108.5 . . ?
C23 C22 H22A 110.2 . . ?
C23 C22 H22B 110.2 . . ?
C20 C23 C22 100.48(12) . . ?
C20 C23 C24 116.09(13) . . ?
C20 C23 C25 112.12(12) . . ?
C24 C23 C22 108.51(13) . . ?
C24 C23 C25 106.98(13) . . ?
C25 C23 C22 112.66(13) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 107.5 . . ?
C23 C25 H25B 107.5 . . ?
H25A C25 H25B 107.0 . . ?
C26 C25 C23 119.24(13) . . ?
C26 C25 H25A 107.5 . . ?
C26 C25 H25B 107.5 . . ?
F1 C26 F2 106.20(15) . . ?
F1 C26 F3 106.32(15) . . ?
F1 C26 C25 114.22(14) . . ?
F2 C26 F3 105.73(14) . . ?
F2 C26 C25 113.20(15) . . ?
F3 C26 C25 110.57(14) . . ?

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 C1 C2 C3 -177.13(12) . . . . ?
S1 C1 C6 C5 176.28(12) . . . . ?
S1 C13 C14 C15 89.99(16) . . . . ?
S1 C13 C14 C19 -86.85(15) . . . . ?
S1 C13 C20 C21 -1.4(2) . . . . ?
S1 C13 C20 C23 174.54(12) . . . . ?
O2 C22 C23 C20 20.88(16) . . . . ?
O2 C22 C23 C24 143.13(13) . . . . ?
O2 C22 C23 C25 -98.61(15) . . . . ?
C1 S1 C13 C14 -15.43(13) . . . . ?
C1 S1 C13 C20 168.43(13) . . . . ?
C1 C2 C3 C4 1.1(2) . . . . ?
C2 C1 C6 C5 0.0(2) . . . . ?
C2 C3 C4 C5 -0.5(2) . . . . ?
C2 C3 C4 C7 177.95(15) . . . . ?
C3 C4 C5 C6 -0.3(2) . . . . ?
C3 C4 C7 C8 34.7(2) . . . . ?
C3 C4 C7 C12 -143.02(16) . . . . ?
C4 C5 C6 C1 0.5(2) . . . . ?
C4 C7 C8 C9 -176.62(15) . . . . ?
C4 C7 C12 C11 176.69(15) . . . . ?
C5 C4 C7 C8 -146.85(16) . . . . ?
C5 C4 C7 C12 35.4(2) . . . . ?
C6 C1 C2 C3 -0.8(2) . . . . ?
C7 C4 C5 C6 -178.72(14) . . . . ?
C7 C8 C9 C10 -0.3(3) . . . . ?
C8 C7 C12 C11 -1.1(2) . . . . ?
C8 C9 C10 C11 -0.6(3) . . . . ?
C9 C10 C11 C12 0.7(3) . . . . ?
C10 C11 C12 C7 0.2(3) . . . . ?
C12 C7 C8 C9 1.2(2) . . . . ?
C13 S1 C1 C2 -89.46(14) . . . . ?
C13 S1 C1 C6 94.25(14) . . . . ?
C13 C14 C15 C16 -178.02(15) . . . . ?
C13 C14 C19 C18 178.45(14) . . . . ?
C13 C20 C21 O1 5.8(3) . . . . ?
C13 C20 C21 O2 -176.27(14) . . . . ?
C13 C20 C23 C22 166.85(16) . . . . ?
C13 C20 C23 C24 50.1(2) . . . . ?
C13 C20 C23 C25 -73.3(2) . . . . ?
C14 C13 C20 C21 -177.25(14) . . . . ?
C14 C13 C20 C23 -1.3(2) . . . . ?
C14 C15 C16 C17 -0.1(3) . . . . ?
C15 C14 C19 C18 1.6(2) . . . . ?
C15 C16 C17 C18 1.1(3) . . . . ?
C16 C17 C18 C19 -0.7(2) . . . . ?
C17 C18 C19 C14 -0.7(2) . . . . ?
C19 C14 C15 C16 -1.2(2) . . . . ?
C20 C13 C14 C15 -93.99(19) . . . . ?
C20 C13 C14 C19 89.17(19) . . . . ?
C20 C23 C25 C26 -56.08(18) . . . . ?
C21 O2 C22 C23 -18.36(17) . . . . ?
C21 C20 C23 C22 -16.74(15) . . . . ?
C21 C20 C23 C24 -133.49(14) . . . . ?
C21 C20 C23 C25 103.14(14) . . . . ?
C22 O2 C21 O1 -174.71(15) . . . . ?
C22 O2 C21 C20 7.16(17) . . . . ?
C22 C23 C25 C26 56.41(19) . . . . ?
C23 C20 C21 O1 -170.90(16) . . . . ?
C23 C20 C21 O2 7.02(17) . . . . ?
C23 C25 C26 F1 57.4(2) . . . . ?
C23 C25 C26 F2 -64.31(19) . . . . ?
C23 C25 C26 F3 177.27(14) . . . . ?
C24 C23 C25 C26 175.57(14) . . . . ?

_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 1.774
_oxdiff_exptl_absorpt_empirical_full_min 0.674
