# 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_c_auto
_database_code_depnum_ccdc_archive 'CCDC 2395430'
loop_
_audit_author_name
_audit_author_address
'Haoyuan Li'
;Hebei University Instrument platform
China
;
_audit_update_record             
;
2024-11-02 deposited with the CCDC.	2025-01-08 downloaded from the CCDC.
;
_audit_creation_date             2024-11-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H15 F3 O5 S'
_chemical_formula_sum            'C20 H15 F3 O5 S'
_chemical_formula_weight         424.38
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N P'
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'
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                   17.9581(7)
_cell_length_b                   8.4639(3)
_cell_length_c                   26.0126(11)
_cell_angle_alpha                90
_cell_angle_beta                 104.624(4)
_cell_angle_gamma                90
_cell_volume                     3825.7(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    8392
_cell_measurement_temperature    303.18(17)
_cell_measurement_theta_max      29.6200
_cell_measurement_theta_min      2.3510
_shelx_estimated_absorpt_T_max   0.950
_shelx_estimated_absorpt_T_min   0.910
_exptl_absorpt_coefficient_mu    0.228
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47573
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.95a (Rigaku Oxford Diffraction, 2023)
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    1.474
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.23
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_unetI/netI     0.0470
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.785
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            27317
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.785
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.588
_diffrn_reflns_theta_min         2.344
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      303.18(17)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.785
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     21.00  54.00   0.50    2.69    --   -7.35  18.00 -98.00   66
  2  ω    -17.00  15.00   0.50    2.69    --   -7.35 -99.00-150.00   64
  3  ω    -66.00 -16.00   0.50    2.69    --    7.19 -57.00 -90.00  100
  4  ω    -87.00  25.00   0.50    2.69    --   -7.35 -18.00  93.00  224
  5  ω    -17.00  30.00   0.50    2.69    --   -7.35 -99.00  30.00   94
;
_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      -0.0236064000
_diffrn_orient_matrix_UB_12      0.0200170000
_diffrn_orient_matrix_UB_13      0.0171455000
_diffrn_orient_matrix_UB_21      0.0327176000
_diffrn_orient_matrix_UB_22      -0.0015649000
_diffrn_orient_matrix_UB_23      0.0220169000
_diffrn_orient_matrix_UB_31      0.0064308000
_diffrn_orient_matrix_UB_32      0.0813444000
_diffrn_orient_matrix_UB_33      -0.0038308000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4457
_reflns_number_total             8443
_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 1.171.42.95a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.95a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.95a (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         0.256
_refine_diff_density_min         -0.290
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       0.0019(3)
_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   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     526
_refine_ls_number_reflns         8443
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1209
_refine_ls_R_factor_gt           0.0562
_refine_ls_restrained_S_all      1.027
_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)+(0.0572P)²+3.6464P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1377
_refine_ls_wR_factor_ref         0.1718
_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:
 C18(H18A,H18B), C38(H38A,H38B)
2.b Aromatic/amide H refined with riding coordinates:
 C28(H28), C8(H8), C36(H36), C33(H33), C35(H35), C13(H13), C16(H16), C34(H34),
 C5(H5), C21(H21), C25(H25), C1(H1), C14(H14), C15(H15), C2(H2), C4(H4),
 C24(H24), C23(H23), C3(H3), C22(H22)
2.c Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C39(H39A,H39B,H39C)
;
_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
S2 S 0.51371(5) 0.36796(11) 0.66957(3) 0.0580(3) Uani 1 1 d . . . . .
S1 S 0.38882(6) 0.36735(12) 0.82804(4) 0.0620(3) Uani 1 1 d . . . . .
O8 O 0.52167(12) 0.4353(3) 0.61482(8) 0.0490(5) Uani 1 1 d . . . . .
O3 O 0.43758(12) 0.4346(3) 0.88270(8) 0.0525(6) Uani 1 1 d . . . . .
O2 O 0.31078(13) 0.6093(3) 0.87689(10) 0.0652(7) Uani 1 1 d . . . . .
O7 O 0.39573(13) 0.6022(3) 0.62065(9) 0.0630(6) Uani 1 1 d . . . . .
F6 F 0.57271(18) 0.1055(3) 0.64667(10) 0.1056(9) Uani 1 1 d . . . . .
F4 F 0.59271(17) 0.1552(4) 0.72954(10) 0.1105(10) Uani 1 1 d . . . . .
F1 F 0.46147(19) 0.1022(3) 0.85195(11) 0.1102(9) Uani 1 1 d . . . . .
O10 O 0.54094(17) 0.4859(3) 0.70765(10) 0.0830(8) Uani 1 1 d . . . . .
F5 F 0.65580(14) 0.2780(4) 0.68249(10) 0.1060(9) Uani 1 1 d . . . . .
O9 O 0.44409(15) 0.2879(4) 0.66458(11) 0.0819(8) Uani 1 1 d . . . . .
O1 O 0.23382(15) 0.5385(4) 0.92756(12) 0.0903(9) Uani 1 1 d . . . . .
O6 O 0.28357(15) 0.5290(4) 0.56751(12) 0.0884(9) Uani 1 1 d . . . . .
O4 O 0.32190(15) 0.2903(4) 0.83325(11) 0.0850(9) Uani 1 1 d . . . . .
O5 O 0.38921(18) 0.4845(3) 0.78966(10) 0.0865(9) Uani 1 1 d . . . . .
F2 F 0.52078(17) 0.2703(4) 0.81575(12) 0.1128(10) Uani 1 1 d . . . . .
F3 F 0.4216(2) 0.1499(4) 0.76867(10) 0.1201(10) Uani 1 1 d . . . . .
C31 C 0.51048(16) 0.3024(4) 0.53202(12) 0.0433(7) Uani 1 1 d . . . . .
C30 C 0.47300(16) 0.3854(3) 0.56544(12) 0.0422(7) Uani 1 1 d . . . . .
C10 C 0.42440(17) 0.3869(4) 0.93211(12) 0.0447(7) Uani 1 1 d . . . . .
C29 C 0.39642(17) 0.4224(4) 0.55086(12) 0.0455(7) Uani 1 1 d . . . . .
C28 C 0.35379(17) 0.3643(4) 0.50151(13) 0.0484(8) Uani 1 1 d . . . . .
H28 H 0.301298 0.385524 0.491406 0.058 Uiso 1 1 calc R U . . .
C11 C 0.48548(16) 0.3028(4) 0.96602(13) 0.0452(7) Uani 1 1 d . . . . .
C8 C 0.35061(17) 0.3691(4) 0.99550(13) 0.0482(8) Uani 1 1 d . . . . .
H8 H 0.305419 0.391849 1.005286 0.058 Uiso 1 1 calc R U . . .
C7 C 0.40519(17) 0.2824(4) 1.02952(13) 0.0471(7) Uani 1 1 d . . . . .
C27 C 0.38476(17) 0.2787(4) 0.46757(12) 0.0459(7) Uani 1 1 d . . . . .
C9 C 0.35827(17) 0.4266(4) 0.94620(13) 0.0466(7) Uani 1 1 d . . . . .
C32 C 0.46554(17) 0.2456(4) 0.48259(12) 0.0445(7) Uani 1 1 d . . . . .
C36 C 0.59074(18) 0.2736(4) 0.54588(14) 0.0531(8) Uani 1 1 d . . . . .
H36 H 0.621203 0.314515 0.577391 0.064 Uiso 1 1 calc R U . . .
C17 C 0.29409(19) 0.5286(4) 0.91609(14) 0.0554(9) Uani 1 1 d . . . . .
C12 C 0.47537(17) 0.2480(4) 1.01529(13) 0.0456(7) Uani 1 1 d . . . . .
C26 C 0.33345(18) 0.2211(4) 0.41696(13) 0.0500(8) Uani 1 1 d . . . . .
C6 C 0.38978(18) 0.2260(4) 1.08003(13) 0.0500(8) Uani 1 1 d . . . . .
C37 C 0.3524(2) 0.5214(4) 0.58065(14) 0.0545(8) Uani 1 1 d . . . . .
C33 C 0.50234(19) 0.1518(4) 0.45106(13) 0.0543(8) Uani 1 1 d . . . . .
H33 H 0.473292 0.109294 0.419342 0.065 Uiso 1 1 calc R U . . .
C35 C 0.62363(19) 0.1870(4) 0.51373(15) 0.0593(9) Uani 1 1 d . . . . .
H35 H 0.676495 0.169913 0.523323 0.071 Uiso 1 1 calc R U . . .
C13 C 0.53453(18) 0.1547(4) 1.04731(14) 0.0559(9) Uani 1 1 d . . . . .
H13 H 0.527887 0.113253 1.078965 0.067 Uiso 1 1 calc R U . . .
C16 C 0.55624(18) 0.2727(4) 0.95272(15) 0.0566(9) Uani 1 1 d . . . . .
H16 H 0.564406 0.312077 0.921212 0.068 Uiso 1 1 calc R U . . .
C34 C 0.5791(2) 0.1230(4) 0.46629(15) 0.0621(9) Uani 1 1 d . . . . .
H34 H 0.602167 0.060666 0.445199 0.075 Uiso 1 1 calc R U . . .
C5 C 0.4370(2) 0.2637(5) 1.12930(14) 0.0656(10) Uani 1 1 d . . . . .
H5 H 0.481565 0.322032 1.131520 0.079 Uiso 1 1 calc R U . . .
C21 C 0.26848(19) 0.1339(4) 0.41826(16) 0.0642(10) Uani 1 1 d . . . . .
H21 H 0.258218 0.110886 0.450753 0.077 Uiso 1 1 calc R U . . .
C25 C 0.3460(2) 0.2588(4) 0.36792(14) 0.0654(10) Uani 1 1 d . . . . .
H25 H 0.388808 0.318684 0.366253 0.078 Uiso 1 1 calc R U . . .
C1 C 0.3236(2) 0.1380(4) 1.07782(15) 0.0604(9) Uani 1 1 d . . . . .
H1 H 0.290889 0.112965 1.045010 0.073 Uiso 1 1 calc R U . . .
C14 C 0.6008(2) 0.1241(4) 1.03305(17) 0.0656(10) Uani 1 1 d . . . . .
H14 H 0.638709 0.061597 1.054640 0.079 Uiso 1 1 calc R U . . .
C15 C 0.61193(19) 0.1865(5) 0.98602(17) 0.0648(10) Uani 1 1 d . . . . .
H15 H 0.658325 0.168766 0.977233 0.078 Uiso 1 1 calc R U . . .
C2 C 0.3060(3) 0.0879(5) 1.12349(18) 0.0783(12) Uani 1 1 d . . . . .
H2 H 0.262121 0.027385 1.121538 0.094 Uiso 1 1 calc R U . . .
C40 C 0.5886(3) 0.2163(5) 0.68260(15) 0.0726(11) Uani 1 1 d . . . . .
C4 C 0.4183(3) 0.2156(6) 1.17516(16) 0.0817(12) Uani 1 1 d . . . . .
H4 H 0.449743 0.242789 1.208189 0.098 Uiso 1 1 calc R U . . .
C24 C 0.2953(3) 0.2079(5) 0.32129(16) 0.0834(13) Uani 1 1 d . . . . .
H24 H 0.303412 0.235146 0.288514 0.100 Uiso 1 1 calc R U . . .
C23 C 0.2331(3) 0.1172(6) 0.3239(2) 0.0921(15) Uani 1 1 d . . . . .
H23 H 0.200123 0.079968 0.292693 0.111 Uiso 1 1 calc R U . . .
C3 C 0.3528(3) 0.1268(6) 1.17177(19) 0.0876(14) Uani 1 1 d . . . . .
H3 H 0.340503 0.093198 1.202660 0.105 Uiso 1 1 calc R U . . .
C20 C 0.4536(3) 0.2112(5) 0.81540(17) 0.0806(12) Uani 1 1 d . . . . .
C22 C 0.2188(2) 0.0808(5) 0.3718(2) 0.0872(14) Uani 1 1 d . . . . .
H22 H 0.175988 0.020760 0.373113 0.105 Uiso 1 1 calc R U . . .
C18 C 0.2512(2) 0.7131(6) 0.84632(18) 0.0889(14) Uani 1 1 d . . . . .
H18A H 0.210198 0.650696 0.824063 0.107 Uiso 1 1 calc R U . . .
H18B H 0.229515 0.775901 0.870174 0.107 Uiso 1 1 calc R U . . .
C38 C 0.3555(3) 0.6975(6) 0.65108(19) 0.0920(14) Uani 1 1 d . . . . .
H38A H 0.332913 0.630235 0.673303 0.110 Uiso 1 1 calc R U . . .
H38B H 0.314379 0.755940 0.627307 0.110 Uiso 1 1 calc R U . . .
C19 C 0.2845(3) 0.8159(7) 0.8135(2) 0.120(2) Uani 1 1 d . . . . .
H19A H 0.306940 0.753077 0.790632 0.180 Uiso 1 1 calc R U . . .
H19B H 0.323511 0.880505 0.835833 0.180 Uiso 1 1 calc R U . . .
H19C H 0.245045 0.882175 0.792418 0.180 Uiso 1 1 calc R U . . .
C39 C 0.4100(3) 0.8071(7) 0.6841(2) 0.1180(19) Uani 1 1 d . . . . .
H39A H 0.436357 0.864898 0.662310 0.177 Uiso 1 1 calc R U . . .
H39B H 0.446695 0.748873 0.710578 0.177 Uiso 1 1 calc R U . . .
H39C H 0.382747 0.879413 0.701208 0.177 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
S2 O8 1.574(2) . ?
S2 O10 1.404(3) . ?
S2 O9 1.399(3) . ?
S2 C40 1.828(4) . ?
S1 O3 1.576(2) . ?
S1 O4 1.404(3) . ?
S1 O5 1.408(3) . ?
S1 C20 1.844(5) . ?
O8 C30 1.423(3) . ?
O3 C10 1.423(4) . ?
O2 C17 1.323(4) . ?
O2 C18 1.456(4) . ?
O7 C37 1.322(4) . ?
O7 C38 1.445(4) . ?
F6 C40 1.304(5) . ?
F4 C40 1.311(4) . ?
F1 C20 1.307(5) . ?
F5 C40 1.315(5) . ?
O1 C17 1.196(4) . ?
O6 C37 1.198(4) . ?
F2 C20 1.304(5) . ?
F3 C20 1.313(5) . ?
C31 C30 1.414(4) . ?
C31 C32 1.418(4) . ?
C31 C36 1.416(4) . ?
C30 C29 1.367(4) . ?
C10 C11 1.414(4) . ?
C10 C9 1.370(4) . ?
C29 C28 1.407(4) . ?
C29 C37 1.495(4) . ?
C28 H28 0.9300 . ?
C28 C27 1.364(4) . ?
C11 C12 1.417(4) . ?
C11 C16 1.422(4) . ?
C8 H8 0.9300 . ?
C8 C7 1.358(4) . ?
C8 C9 1.411(4) . ?
C7 C12 1.431(4) . ?
C7 C6 1.488(4) . ?
C27 C32 1.432(4) . ?
C27 C26 1.486(4) . ?
C9 C17 1.494(4) . ?
C32 C33 1.419(4) . ?
C36 H36 0.9300 . ?
C36 C35 1.354(5) . ?
C12 C13 1.414(4) . ?
C26 C21 1.388(5) . ?
C26 C25 1.388(5) . ?
C6 C5 1.384(5) . ?
C6 C1 1.392(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.357(5) . ?
C35 H35 0.9300 . ?
C35 C34 1.399(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.359(5) . ?
C16 H16 0.9300 . ?
C16 C15 1.359(5) . ?
C34 H34 0.9300 . ?
C5 H5 0.9300 . ?
C5 C4 1.379(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.383(5) . ?
C25 H25 0.9300 . ?
C25 C24 1.389(5) . ?
C1 H1 0.9300 . ?
C1 C2 1.371(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.392(5) . ?
C15 H15 0.9300 . ?
C2 H2 0.9300 . ?
C2 C3 1.364(6) . ?
C4 H4 0.9300 . ?
C4 C3 1.380(6) . ?
C24 H24 0.9300 . ?
C24 C23 1.371(6) . ?
C23 H23 0.9300 . ?
C23 C22 1.370(6) . ?
C3 H3 0.9300 . ?
C22 H22 0.9300 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.449(7) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 C39 1.460(6) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 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
O8 S2 C40 101.04(16) . . ?
O10 S2 O8 106.60(16) . . ?
O10 S2 C40 105.04(18) . . ?
O9 S2 O8 112.00(14) . . ?
O9 S2 O10 123.62(19) . . ?
O9 S2 C40 106.0(2) . . ?
O3 S1 C20 100.83(18) . . ?
O4 S1 O3 112.01(14) . . ?
O4 S1 O5 123.58(19) . . ?
O4 S1 C20 106.2(2) . . ?
O5 S1 O3 106.52(16) . . ?
O5 S1 C20 105.19(19) . . ?
C30 O8 S2 122.27(18) . . ?
C10 O3 S1 122.10(19) . . ?
C17 O2 C18 117.0(3) . . ?
C37 O7 C38 116.3(3) . . ?
C30 C31 C32 118.4(3) . . ?
C30 C31 C36 122.8(3) . . ?
C36 C31 C32 118.8(3) . . ?
C31 C30 O8 115.0(2) . . ?
C29 C30 O8 121.9(3) . . ?
C29 C30 C31 123.0(3) . . ?
C11 C10 O3 115.2(3) . . ?
C9 C10 O3 121.7(3) . . ?
C9 C10 C11 123.0(3) . . ?
C30 C29 C28 116.8(3) . . ?
C30 C29 C37 127.6(3) . . ?
C28 C29 C37 115.6(3) . . ?
C29 C28 H28 118.0 . . ?
C27 C28 C29 124.0(3) . . ?
C27 C28 H28 118.0 . . ?
C10 C11 C12 118.2(3) . . ?
C10 C11 C16 122.6(3) . . ?
C12 C11 C16 119.2(3) . . ?
C7 C8 H8 118.0 . . ?
C7 C8 C9 124.0(3) . . ?
C9 C8 H8 118.0 . . ?
C8 C7 C12 118.6(3) . . ?
C8 C7 C6 119.0(3) . . ?
C12 C7 C6 122.4(3) . . ?
C28 C27 C32 118.5(3) . . ?
C28 C27 C26 119.0(3) . . ?
C32 C27 C26 122.5(3) . . ?
C10 C9 C8 116.6(3) . . ?
C10 C9 C17 127.4(3) . . ?
C8 C9 C17 115.9(3) . . ?
C31 C32 C27 119.1(3) . . ?
C31 C32 C33 118.2(3) . . ?
C33 C32 C27 122.6(3) . . ?
C31 C36 H36 119.7 . . ?
C35 C36 C31 120.7(3) . . ?
C35 C36 H36 119.7 . . ?
O2 C17 C9 114.0(3) . . ?
O1 C17 O2 123.5(3) . . ?
O1 C17 C9 122.5(3) . . ?
C11 C12 C7 119.3(3) . . ?
C13 C12 C11 117.8(3) . . ?
C13 C12 C7 122.8(3) . . ?
C21 C26 C27 119.3(3) . . ?
C25 C26 C27 122.0(3) . . ?
C25 C26 C21 118.5(3) . . ?
C5 C6 C7 122.5(3) . . ?
C5 C6 C1 118.6(3) . . ?
C1 C6 C7 118.9(3) . . ?
O7 C37 C29 114.5(3) . . ?
O6 C37 O7 123.8(3) . . ?
O6 C37 C29 121.6(3) . . ?
C32 C33 H33 119.4 . . ?
C34 C33 C32 121.3(3) . . ?
C34 C33 H33 119.4 . . ?
C36 C35 H35 119.6 . . ?
C36 C35 C34 120.9(3) . . ?
C34 C35 H35 119.6 . . ?
C12 C13 H13 119.1 . . ?
C14 C13 C12 121.7(3) . . ?
C14 C13 H13 119.1 . . ?
C11 C16 H16 120.0 . . ?
C15 C16 C11 120.0(3) . . ?
C15 C16 H16 120.0 . . ?
C33 C34 C35 120.0(3) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C6 C5 H5 119.8 . . ?
C4 C5 C6 120.5(4) . . ?
C4 C5 H5 119.8 . . ?
C26 C21 H21 119.6 . . ?
C22 C21 C26 120.8(4) . . ?
C22 C21 H21 119.6 . . ?
C26 C25 H25 119.8 . . ?
C26 C25 C24 120.5(4) . . ?
C24 C25 H25 119.8 . . ?
C6 C1 H1 119.6 . . ?
C2 C1 C6 120.7(4) . . ?
C2 C1 H1 119.6 . . ?
C13 C14 H14 120.1 . . ?
C13 C14 C15 119.8(3) . . ?
C15 C14 H14 120.1 . . ?
C16 C15 C14 121.2(3) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.0(4) . . ?
C3 C2 H2 120.0 . . ?
F6 C40 S2 110.8(3) . . ?
F6 C40 F4 109.5(4) . . ?
F6 C40 F5 108.6(4) . . ?
F4 C40 S2 108.4(3) . . ?
F4 C40 F5 108.8(3) . . ?
F5 C40 S2 110.7(3) . . ?
C5 C4 H4 120.2 . . ?
C5 C4 C3 119.7(4) . . ?
C3 C4 H4 120.2 . . ?
C25 C24 H24 120.2 . . ?
C23 C24 C25 119.6(4) . . ?
C23 C24 H24 120.2 . . ?
C24 C23 H23 119.6 . . ?
C22 C23 C24 120.8(4) . . ?
C22 C23 H23 119.6 . . ?
C2 C3 C4 120.5(4) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
F1 C20 S1 109.5(3) . . ?
F1 C20 F3 109.6(4) . . ?
F2 C20 S1 110.4(3) . . ?
F2 C20 F1 109.6(4) . . ?
F2 C20 F3 110.3(4) . . ?
F3 C20 S1 107.4(3) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 C21 119.7(4) . . ?
C23 C22 H22 120.2 . . ?
O2 C18 H18A 109.8 . . ?
O2 C18 H18B 109.8 . . ?
H18A C18 H18B 108.3 . . ?
C19 C18 O2 109.2(4) . . ?
C19 C18 H18A 109.8 . . ?
C19 C18 H18B 109.8 . . ?
O7 C38 H38A 109.9 . . ?
O7 C38 H38B 109.9 . . ?
O7 C38 C39 108.8(4) . . ?
H38A C38 H38B 108.3 . . ?
C39 C38 H38A 109.9 . . ?
C39 C38 H38B 109.9 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 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
S2 O8 C30 C31 -114.4(3) . . . . ?
S2 O8 C30 C29 68.5(4) . . . . ?
S1 O3 C10 C11 114.8(3) . . . . ?
S1 O3 C10 C9 -68.0(4) . . . . ?
O8 S2 C40 F6 -64.0(3) . . . . ?
O8 S2 C40 F4 175.8(3) . . . . ?
O8 S2 C40 F5 56.5(3) . . . . ?
O8 C30 C29 C28 -179.0(3) . . . . ?
O8 C30 C29 C37 2.8(5) . . . . ?
O3 S1 C20 F1 64.5(4) . . . . ?
O3 S1 C20 F2 -56.2(3) . . . . ?
O3 S1 C20 F3 -176.4(3) . . . . ?
O3 C10 C11 C12 -178.3(3) . . . . ?
O3 C10 C11 C16 2.2(4) . . . . ?
O3 C10 C9 C8 178.3(3) . . . . ?
O3 C10 C9 C17 -3.8(5) . . . . ?
O10 S2 O8 C30 -152.7(2) . . . . ?
O10 S2 C40 F6 -174.7(3) . . . . ?
O10 S2 C40 F4 65.1(4) . . . . ?
O10 S2 C40 F5 -54.2(3) . . . . ?
O9 S2 O8 C30 -14.7(3) . . . . ?
O9 S2 C40 F6 52.9(4) . . . . ?
O9 S2 C40 F4 -67.2(3) . . . . ?
O9 S2 C40 F5 173.5(3) . . . . ?
O4 S1 O3 C10 14.6(3) . . . . ?
O4 S1 C20 F1 -52.4(4) . . . . ?
O4 S1 C20 F2 -173.1(3) . . . . ?
O4 S1 C20 F3 66.6(3) . . . . ?
O5 S1 O3 C10 152.5(2) . . . . ?
O5 S1 C20 F1 175.2(3) . . . . ?
O5 S1 C20 F2 54.4(4) . . . . ?
O5 S1 C20 F3 -65.8(4) . . . . ?
C31 C30 C29 C28 4.2(5) . . . . ?
C31 C30 C29 C37 -174.1(3) . . . . ?
C31 C32 C33 C34 -3.1(5) . . . . ?
C31 C36 C35 C34 -0.5(5) . . . . ?
C30 C31 C32 C27 2.1(4) . . . . ?
C30 C31 C32 C33 -175.2(3) . . . . ?
C30 C31 C36 C35 176.9(3) . . . . ?
C30 C29 C28 C27 -1.9(5) . . . . ?
C30 C29 C37 O7 12.3(5) . . . . ?
C30 C29 C37 O6 -170.1(4) . . . . ?
C10 C11 C12 C7 -1.5(4) . . . . ?
C10 C11 C12 C13 175.7(3) . . . . ?
C10 C11 C16 C15 -177.7(3) . . . . ?
C10 C9 C17 O2 -12.7(5) . . . . ?
C10 C9 C17 O1 169.0(4) . . . . ?
C29 C28 C27 C32 -0.2(5) . . . . ?
C29 C28 C27 C26 178.8(3) . . . . ?
C28 C29 C37 O7 -166.0(3) . . . . ?
C28 C29 C37 O6 11.6(5) . . . . ?
C28 C27 C32 C31 0.0(4) . . . . ?
C28 C27 C32 C33 177.2(3) . . . . ?
C28 C27 C26 C21 -53.5(4) . . . . ?
C28 C27 C26 C25 123.0(4) . . . . ?
C11 C10 C9 C8 -4.7(5) . . . . ?
C11 C10 C9 C17 173.2(3) . . . . ?
C11 C12 C13 C14 3.1(5) . . . . ?
C11 C16 C15 C14 1.0(5) . . . . ?
C8 C7 C12 C11 -0.9(4) . . . . ?
C8 C7 C12 C13 -178.0(3) . . . . ?
C8 C7 C6 C5 -122.0(4) . . . . ?
C8 C7 C6 C1 54.9(4) . . . . ?
C8 C9 C17 O2 165.2(3) . . . . ?
C8 C9 C17 O1 -13.1(5) . . . . ?
C7 C8 C9 C10 2.0(5) . . . . ?
C7 C8 C9 C17 -176.1(3) . . . . ?
C7 C12 C13 C14 -179.8(3) . . . . ?
C7 C6 C5 C4 176.6(4) . . . . ?
C7 C6 C1 C2 -178.0(3) . . . . ?
C27 C32 C33 C34 179.8(3) . . . . ?
C27 C26 C21 C22 178.9(3) . . . . ?
C27 C26 C25 C24 -177.5(3) . . . . ?
C9 C10 C11 C12 4.5(5) . . . . ?
C9 C10 C11 C16 -175.0(3) . . . . ?
C9 C8 C7 C12 0.7(5) . . . . ?
C9 C8 C7 C6 -178.9(3) . . . . ?
C32 C31 C30 O8 178.6(3) . . . . ?
C32 C31 C30 C29 -4.3(4) . . . . ?
C32 C31 C36 C35 -3.1(5) . . . . ?
C32 C27 C26 C21 125.4(3) . . . . ?
C32 C27 C26 C25 -58.1(5) . . . . ?
C32 C33 C34 C35 -0.4(5) . . . . ?
C36 C31 C30 O8 -1.3(4) . . . . ?
C36 C31 C30 C29 175.7(3) . . . . ?
C36 C31 C32 C27 -178.0(3) . . . . ?
C36 C31 C32 C33 4.8(4) . . . . ?
C36 C35 C34 C33 2.3(5) . . . . ?
C17 O2 C18 C19 167.6(4) . . . . ?
C12 C11 C16 C15 2.8(5) . . . . ?
C12 C7 C6 C5 58.4(5) . . . . ?
C12 C7 C6 C1 -124.7(3) . . . . ?
C12 C13 C14 C15 0.6(5) . . . . ?
C26 C27 C32 C31 -178.9(3) . . . . ?
C26 C27 C32 C33 -1.7(5) . . . . ?
C26 C21 C22 C23 -1.2(7) . . . . ?
C26 C25 C24 C23 -1.2(6) . . . . ?
C6 C7 C12 C11 178.7(3) . . . . ?
C6 C7 C12 C13 1.6(5) . . . . ?
C6 C5 C4 C3 1.1(6) . . . . ?
C6 C1 C2 C3 1.3(6) . . . . ?
C37 O7 C38 C39 -165.9(4) . . . . ?
C37 C29 C28 C27 176.6(3) . . . . ?
C13 C14 C15 C16 -2.7(6) . . . . ?
C16 C11 C12 C7 178.0(3) . . . . ?
C16 C11 C12 C13 -4.8(4) . . . . ?
C5 C6 C1 C2 -0.9(5) . . . . ?
C5 C4 C3 C2 -0.7(7) . . . . ?
C21 C26 C25 C24 -1.1(5) . . . . ?
C25 C26 C21 C22 2.3(5) . . . . ?
C25 C24 C23 C22 2.3(7) . . . . ?
C1 C6 C5 C4 -0.3(6) . . . . ?
C1 C2 C3 C4 -0.5(7) . . . . ?
C40 S2 O8 C30 97.8(3) . . . . ?
C24 C23 C22 C21 -1.1(7) . . . . ?
C20 S1 O3 C10 -97.9(3) . . . . ?
C18 O2 C17 O1 -0.8(5) . . . . ?
C18 O2 C17 C9 -179.1(3) . . . . ?
C38 O7 C37 O6 3.4(5) . . . . ?
C38 O7 C37 C29 -179.0(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 1.557
_oxdiff_exptl_absorpt_empirical_full_min 0.486
