# 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_14209_auto
_database_code_depnum_ccdc_archive 'CCDC 2382735'
loop_
_audit_author_name
_audit_author_address
'Li-Ming Zhao'
;Jiangsu Normal University
China
;
_audit_update_record             
;
2024-09-09 deposited with the CCDC.	2025-04-28 downloaded from the CCDC.
;
_audit_creation_date             2024-04-03
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H18 F3 N O3 S'
_chemical_formula_sum            'C19 H18 F3 N O3 S'
_chemical_formula_weight         397.40
_chemical_absolute_configuration rmad
_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      orthorhombic
_space_group_IT_number           45
_space_group_name_H-M_alt        'I b a 2'
_space_group_name_Hall           'I 2 -2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'x+1, -y+1, z+1/2'
'-x+1, y+1, z+1/2'

_cell_length_a                   28.744(4)
_cell_length_b                   11.9871(17)
_cell_length_c                   11.4197(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3934.7(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4607
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.1930
_cell_measurement_theta_min      2.7810
_shelx_estimated_absorpt_T_max   0.963
_shelx_estimated_absorpt_T_min   0.955
_exptl_absorpt_coefficient_mu    0.210
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50517
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.99a (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    1.342
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.902
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            15038
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.856
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.298
_diffrn_reflns_theta_min         2.722
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.42
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.902
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -51.00 -25.00   1.00    2.00    --   17.28 -37.00 150.00   26
  2  ω    -12.00  72.00   1.00    2.00    --   17.28  19.00 -90.00   84
  3  ω     -3.00  88.00   1.00    2.00    --   17.28  37.00 -30.00   91
  4  ω    -39.00  -5.00   1.00    2.00    --  -17.59 -77.00 -30.00   34
  5  ω    -37.00  18.00   1.00    2.00    --  -17.59  77.00  90.00   55
  6  ω    -20.00  20.00   1.00    2.00    --  -17.59 -93.00  -8.00   40
  7  ω    -39.00  11.00   1.00    2.00    --  -17.59 -77.00 150.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 with PHOTON 100 detector'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0157186000
_diffrn_orient_matrix_UB_12      -0.0450308000
_diffrn_orient_matrix_UB_13      -0.0079356000
_diffrn_orient_matrix_UB_21      -0.0166243000
_diffrn_orient_matrix_UB_22      0.0371435000
_diffrn_orient_matrix_UB_23      -0.0239705000
_diffrn_orient_matrix_UB_31      0.0092375000
_diffrn_orient_matrix_UB_32      -0.0095009000
_diffrn_orient_matrix_UB_33      -0.0568183000
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Advanced Light Source, station 11.3.1'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.807
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.805
_reflns_number_gt                3813
_reflns_number_total             4618
_reflns_odcompleteness_completeness 99.60
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.42.99a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.99a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.99a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.155
_refine_diff_density_min         -0.186
_refine_diff_density_rms         0.032
_refine_ls_abs_structure_details 
;
 Flack x determined using 1438 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.14(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         4618
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0409
_refine_ls_restrained_S_all      1.034
_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)+(0.0428P)²+0.6578P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0868
_refine_ls_wR_factor_ref         0.0931
_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 Ternary CH refined with riding coordinates:
 C7(H7)
2.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C10(H10A,H10B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C14(H14), C15(H15), C17(H17), C18(H18)
2.d Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C)
;
_atom_sites_solution_hydrogens   mixed
_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
C1 C 0.36099(10) 0.6729(2) 0.5442(2) 0.0415(6) Uani 1 1 d . . . . .
C2 C 0.33659(11) 0.6843(3) 0.6486(3) 0.0499(7) Uani 1 1 d . . . . .
H2 H 0.3077 0.6505 0.6571 0.060 Uiso 1 1 calc R U . . .
C3 C 0.35513(14) 0.7453(3) 0.7394(3) 0.0615(9) Uani 1 1 d . . . . .
H3 H 0.3383 0.7554 0.8082 0.074 Uiso 1 1 calc R U . . .
C4 C 0.39885(15) 0.7915(3) 0.7275(3) 0.0695(10) Uani 1 1 d . . . . .
H4 H 0.4120 0.8306 0.7896 0.083 Uiso 1 1 calc R U . . .
C5 C 0.42327(12) 0.7800(3) 0.6241(3) 0.0624(9) Uani 1 1 d . . . . .
H5 H 0.4527 0.8116 0.6176 0.075 Uiso 1 1 calc R U . . .
C6 C 0.40464(10) 0.7219(3) 0.5294(3) 0.0459(7) Uani 1 1 d . . . . .
C7 C 0.42976(10) 0.7035(3) 0.4142(3) 0.0525(8) Uani 1 1 d . . . . .
H7 H 0.4061 0.6963 0.3529 0.063 Uiso 1 1 calc R U . . .
C8 C 0.43287(11) 0.5031(3) 0.3806(3) 0.0656(9) Uani 1 1 d . . . . .
H8A H 0.4558 0.4471 0.3598 0.079 Uiso 1 1 calc R U . . .
H8B H 0.4141 0.5176 0.3116 0.079 Uiso 1 1 calc R U . . .
C9 C 0.40225(11) 0.4572(3) 0.4745(3) 0.0554(8) Uani 1 1 d . . . . .
C10 C 0.35126(11) 0.4809(3) 0.4676(3) 0.0522(7) Uani 1 1 d . . . . .
H10A H 0.3378 0.4404 0.4023 0.063 Uiso 1 1 calc R U . . .
H10B H 0.3361 0.4561 0.5389 0.063 Uiso 1 1 calc R U . . .
C11 C 0.46229(12) 0.7965(4) 0.3787(3) 0.0704(11) Uani 1 1 d . . . . .
C12 C 0.41956(18) 0.3962(4) 0.5611(4) 0.0758(11) Uani 1 1 d . . . . .
H12A H 0.4522(14) 0.376(3) 0.562(3) 0.079(12) Uiso 1 1 d . . . . .
H12B H 0.4020(15) 0.370(4) 0.623(4) 0.084(13) Uiso 1 1 d . . . . .
C13 C 0.24923(9) 0.6290(2) 0.4263(2) 0.0401(6) Uani 1 1 d . . . . .
C14 C 0.22439(11) 0.5318(3) 0.4080(3) 0.0557(8) Uani 1 1 d . . . . .
H14 H 0.2358 0.4769 0.3581 0.067 Uiso 1 1 calc R U . . .
C15 C 0.18240(12) 0.5171(3) 0.4648(4) 0.0681(9) Uani 1 1 d . . . . .
H15 H 0.1655 0.4521 0.4522 0.082 Uiso 1 1 calc R U . . .
C16 C 0.16499(11) 0.5981(3) 0.5406(3) 0.0581(8) Uani 1 1 d . . . . .
C17 C 0.19033(11) 0.6945(3) 0.5564(3) 0.0510(8) Uani 1 1 d . . . . .
H17 H 0.1789 0.7496 0.6061 0.061 Uiso 1 1 calc R U . . .
C18 C 0.23212(10) 0.7113(2) 0.5005(2) 0.0444(7) Uani 1 1 d . . . . .
H18 H 0.2487 0.7769 0.5122 0.053 Uiso 1 1 calc R U . . .
C19 C 0.11867(15) 0.5817(4) 0.6021(5) 0.0995(16) Uani 1 1 d . . . . .
H19A H 0.1238 0.5732 0.6847 0.149 Uiso 1 1 calc R U . . .
H19B H 0.1038 0.5160 0.5721 0.149 Uiso 1 1 calc R U . . .
H19C H 0.0992 0.6454 0.5884 0.149 Uiso 1 1 calc R U . . .
F1 F 0.47630(9) 0.7837(2) 0.2672(2) 0.0995(9) Uani 1 1 d . . . . .
F2 F 0.50088(8) 0.8034(2) 0.4437(3) 0.1015(9) Uani 1 1 d . . . . .
F3 F 0.44168(8) 0.8959(2) 0.3844(2) 0.0888(7) Uani 1 1 d . . . . .
N1 N 0.34362(8) 0.6024(2) 0.4516(2) 0.0428(5) Uani 1 1 d . . . . .
O1 O 0.45695(7) 0.6050(2) 0.4129(2) 0.0687(7) Uani 1 1 d . . . . .
O2 O 0.30586(8) 0.5770(2) 0.25908(16) 0.0575(6) Uani 1 1 d . . . . .
O3 O 0.31210(7) 0.76548(17) 0.3491(2) 0.0541(5) Uani 1 1 d . . . . .
S1 S 0.30391(2) 0.64816(6) 0.36041(6) 0.04258(17) 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
C1 C2 1.390(4) . ?
C1 C6 1.396(4) . ?
C1 N1 1.443(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.377(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.380(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.381(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.393(4) . ?
C6 C7 1.517(4) . ?
C7 H7 0.9800 . ?
C7 C11 1.511(5) . ?
C7 O1 1.416(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.492(5) . ?
C8 O1 1.451(4) . ?
C9 C10 1.495(4) . ?
C9 C12 1.327(5) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 N1 1.485(4) . ?
C11 F1 1.344(4) . ?
C11 F2 1.337(4) . ?
C11 F3 1.332(4) . ?
C12 H12A 0.97(4) . ?
C12 H12B 0.92(4) . ?
C13 C14 1.383(4) . ?
C13 C18 1.390(4) . ?
C13 S1 1.758(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.381(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.394(5) . ?
C16 C17 1.378(5) . ?
C16 C19 1.518(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.375(4) . ?
C18 H18 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
N1 S1 1.639(2) . ?
O2 S1 1.438(2) . ?
O3 S1 1.432(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
C2 C1 C6 121.1(3) . . ?
C2 C1 N1 120.8(3) . . ?
C6 C1 N1 117.9(2) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.2(3) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 H3 120.3 . . ?
C2 C3 C4 119.5(3) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.5(3) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.2(3) . . ?
C6 C5 H5 119.4 . . ?
C1 C6 C7 118.1(3) . . ?
C5 C6 C1 117.5(3) . . ?
C5 C6 C7 124.3(3) . . ?
C6 C7 H7 107.6 . . ?
C11 C7 C6 114.8(3) . . ?
C11 C7 H7 107.6 . . ?
O1 C7 C6 113.2(3) . . ?
O1 C7 H7 107.6 . . ?
O1 C7 C11 105.7(3) . . ?
H8A C8 H8B 107.6 . . ?
C9 C8 H8A 108.7 . . ?
C9 C8 H8B 108.7 . . ?
O1 C8 H8A 108.7 . . ?
O1 C8 H8B 108.7 . . ?
O1 C8 C9 114.1(3) . . ?
C8 C9 C10 118.1(3) . . ?
C12 C9 C8 121.2(4) . . ?
C12 C9 C10 120.7(4) . . ?
C9 C10 H10A 109.7 . . ?
C9 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?
N1 C10 C9 109.7(3) . . ?
N1 C10 H10A 109.7 . . ?
N1 C10 H10B 109.7 . . ?
F1 C11 C7 110.8(3) . . ?
F2 C11 C7 114.2(3) . . ?
F2 C11 F1 106.5(3) . . ?
F3 C11 C7 111.8(3) . . ?
F3 C11 F1 106.4(3) . . ?
F3 C11 F2 106.7(3) . . ?
C9 C12 H12A 121(2) . . ?
C9 C12 H12B 123(3) . . ?
H12A C12 H12B 116(4) . . ?
C14 C13 C18 120.5(3) . . ?
C14 C13 S1 120.5(2) . . ?
C18 C13 S1 119.0(2) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 C13 119.2(3) . . ?
C15 C14 H14 120.4 . . ?
C14 C15 H15 119.4 . . ?
C14 C15 C16 121.1(3) . . ?
C16 C15 H15 119.4 . . ?
C15 C16 C19 120.8(3) . . ?
C17 C16 C15 118.4(3) . . ?
C17 C16 C19 120.8(3) . . ?
C16 C17 H17 119.2 . . ?
C18 C17 C16 121.6(3) . . ?
C18 C17 H17 119.2 . . ?
C13 C18 H18 120.4 . . ?
C17 C18 C13 119.2(3) . . ?
C17 C18 H18 120.4 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C1 N1 C10 115.7(2) . . ?
C1 N1 S1 120.72(19) . . ?
C10 N1 S1 120.6(2) . . ?
C7 O1 C8 116.2(2) . . ?
N1 S1 C13 107.90(12) . . ?
O2 S1 C13 107.56(13) . . ?
O2 S1 N1 106.60(13) . . ?
O3 S1 C13 108.30(13) . . ?
O3 S1 N1 105.74(13) . . ?
O3 S1 O2 120.20(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
C1 C2 C3 C4 -2.5(5) . . . . ?
C1 C6 C7 C11 151.2(3) . . . . ?
C1 C6 C7 O1 -87.3(3) . . . . ?
C1 N1 S1 C13 -84.0(2) . . . . ?
C1 N1 S1 O2 160.7(2) . . . . ?
C1 N1 S1 O3 31.7(2) . . . . ?
C2 C1 C6 C5 1.6(4) . . . . ?
C2 C1 C6 C7 178.5(3) . . . . ?
C2 C1 N1 C10 -78.4(3) . . . . ?
C2 C1 N1 S1 82.2(3) . . . . ?
C2 C3 C4 C5 2.2(6) . . . . ?
C3 C4 C5 C6 0.0(6) . . . . ?
C4 C5 C6 C1 -1.9(5) . . . . ?
C4 C5 C6 C7 -178.5(3) . . . . ?
C5 C6 C7 C11 -32.2(4) . . . . ?
C5 C6 C7 O1 89.3(4) . . . . ?
C6 C1 C2 C3 0.6(5) . . . . ?
C6 C1 N1 C10 96.6(3) . . . . ?
C6 C1 N1 S1 -102.9(3) . . . . ?
C6 C7 C11 F1 -168.6(3) . . . . ?
C6 C7 C11 F2 71.1(4) . . . . ?
C6 C7 C11 F3 -50.1(4) . . . . ?
C6 C7 O1 C8 86.0(3) . . . . ?
C8 C9 C10 N1 -51.1(4) . . . . ?
C9 C8 O1 C7 -75.4(4) . . . . ?
C9 C10 N1 C1 -60.9(3) . . . . ?
C9 C10 N1 S1 138.6(2) . . . . ?
C10 N1 S1 C13 75.5(2) . . . . ?
C10 N1 S1 O2 -39.8(2) . . . . ?
C10 N1 S1 O3 -168.8(2) . . . . ?
C11 C7 O1 C8 -147.5(3) . . . . ?
C12 C9 C10 N1 129.6(4) . . . . ?
C13 C14 C15 C16 -0.6(6) . . . . ?
C14 C13 C18 C17 0.5(4) . . . . ?
C14 C13 S1 N1 -91.2(3) . . . . ?
C14 C13 S1 O2 23.4(3) . . . . ?
C14 C13 S1 O3 154.8(2) . . . . ?
C14 C15 C16 C17 1.1(6) . . . . ?
C14 C15 C16 C19 179.6(4) . . . . ?
C15 C16 C17 C18 -0.8(5) . . . . ?
C16 C17 C18 C13 0.0(5) . . . . ?
C18 C13 C14 C15 -0.2(5) . . . . ?
C18 C13 S1 N1 86.4(2) . . . . ?
C18 C13 S1 O2 -159.0(2) . . . . ?
C18 C13 S1 O3 -27.7(3) . . . . ?
C19 C16 C17 C18 -179.3(4) . . . . ?
N1 C1 C2 C3 175.4(3) . . . . ?
N1 C1 C6 C5 -173.3(3) . . . . ?
N1 C1 C6 C7 3.5(4) . . . . ?
O1 C7 C11 F1 65.9(4) . . . . ?
O1 C7 C11 F2 -54.3(4) . . . . ?
O1 C7 C11 F3 -175.6(3) . . . . ?
O1 C8 C9 C10 99.2(3) . . . . ?
O1 C8 C9 C12 -81.4(4) . . . . ?
S1 C13 C14 C15 177.3(3) . . . . ?
S1 C13 C18 C17 -177.1(2) . . . . ?


_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 1.528
_oxdiff_exptl_absorpt_empirical_full_min 0.452
