# 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 
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data_mo230831a
_database_code_depnum_ccdc_archive 'CCDC 2388872'
loop_
_audit_author_name
_audit_author_address
'XINXIN SHAO'
;Hangzhou normal university
China
;
_audit_update_record             
;
2024-10-05 deposited with the CCDC.	2024-12-13 downloaded from the CCDC.
;
_audit_creation_date             2023-09-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6427)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H9 D F2 O2 S'
_chemical_formula_sum            'C16 H9 D F2 O2 S'
_chemical_formula_weight         305.31
_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'
D D 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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.9515(17)
_cell_length_b                   9.5789(19)
_cell_length_c                   16.542(3)
_cell_angle_alpha                105.130(4)
_cell_angle_beta                 91.474(4)
_cell_angle_gamma                91.176(4)
_cell_volume                     1368.2(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8023
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      26.903
_cell_measurement_theta_min      2.204
_shelx_estimated_absorpt_T_max   0.969
_shelx_estimated_absorpt_T_min   0.962
_exptl_absorpt_coefficient_mu    0.260
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9416
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0505 before and 0.0446 after correction.
The Ratio of minimum to maximum transmission is 0.9416.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.917
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            28127
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.917
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.527
_diffrn_reflns_theta_min         2.203
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.35
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5185
_reflns_number_total             7672
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.368
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         7672
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.0783
_refine_ls_R_factor_gt           0.0498
_refine_ls_restrained_S_all      1.043
_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)+(0.0632P)²+0.3483P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1281
_refine_ls_wR_factor_ref         0.1471
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 F4-C33
 1.35 with sigma of 0.02
 C24-S2 \\sim C24-S3
 with sigma of 0.02
 S2-F4 \\sim S3-F5
 with sigma of 0.04
 S2-C33 \\sim S3-C32
 with sigma of 0.02
 F3-C33 \\sim F6-C32
 with sigma of 0.02
 C33-F4 \\sim C32-F5
 with sigma of 0.02
 F3-F4 \\sim F6-F5
 with sigma of 0.04
 C24-C33 \\sim C24-C32
 with sigma of 0.04
 S2-F3 \\sim S3-F6
 with sigma of 0.04
3. Rigid bond restraints
 O4, C23
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
O4 \\sim C23: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04
within 2A
5. Others
 Sof(S3)=Sof(F5)=Sof(F6)=Sof(C32)=Sof(D32)=1-FVAR(1)
 Sof(S2)=Sof(F3)=Sof(F4)=Sof(C33)=Sof(D33)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C16(D16), C32(D32), C33(D33)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C11(H11), C12(H12), C13(H13), C14(H14),
 C15(H15), C18(H18), C19(H19), C20(H20), C21(H21), C27(H27), C28(H28), C29(H29),
  C30(H30), C31(H31)
;
_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 0.16370(4) 0.78279(5) 0.50140(3) 0.05310(14) Uani 1 1 d . . . . .
F1 F 0.16907(19) 0.99676(16) 0.42960(10) 0.1000(5) Uani 1 1 d . . . . .
F2 F -0.01504(15) 0.84760(18) 0.39490(10) 0.0954(5) Uani 1 1 d . . . . .
O1 O 0.60320(12) 0.74476(13) 0.53365(8) 0.0512(3) Uani 1 1 d . . . . .
O2 O 0.28044(16) 0.55098(17) 0.36105(9) 0.0714(4) Uani 1 1 d . . . . .
C1 C 0.63994(18) 0.63465(19) 0.46653(11) 0.0479(4) Uani 1 1 d . . . . .
C2 C 0.7898(2) 0.5986(2) 0.46204(14) 0.0594(5) Uani 1 1 d . . . . .
H2 H 0.858676 0.645385 0.503873 0.071 Uiso 1 1 calc R U . . .
C3 C 0.8337(2) 0.4923(3) 0.39451(15) 0.0692(6) Uani 1 1 d . . . . .
H3 H 0.933773 0.467841 0.390237 0.083 Uiso 1 1 calc R U . . .
C4 C 0.7311(3) 0.4210(2) 0.33264(15) 0.0717(6) Uani 1 1 d . . . . .
H4 H 0.762415 0.348681 0.287489 0.086 Uiso 1 1 calc R U . . .
C5 C 0.5832(2) 0.4569(2) 0.33784(13) 0.0622(5) Uani 1 1 d . . . . .
H5 H 0.514744 0.408755 0.296118 0.075 Uiso 1 1 calc R U . . .
C6 C 0.53488(19) 0.56558(19) 0.40556(11) 0.0493(4) Uani 1 1 d . . . . .
C7 C 0.37879(19) 0.61056(19) 0.41248(11) 0.0506(4) Uani 1 1 d . . . . .
C8 C 0.35087(16) 0.73203(18) 0.48411(10) 0.0444(4) Uani 1 1 d . . . . .
C9 C 0.46192(17) 0.79585(18) 0.54068(11) 0.0454(4) Uani 1 1 d . . . . .
C10 C 0.45641(18) 0.91871(19) 0.61549(11) 0.0482(4) Uani 1 1 d . . . . .
C11 C 0.3766(2) 1.0423(2) 0.61600(12) 0.0562(4) Uani 1 1 d . . . . .
H11 H 0.321618 1.047648 0.568477 0.067 Uiso 1 1 calc R U . . .
C12 C 0.3789(3) 1.1569(2) 0.68697(14) 0.0676(5) Uani 1 1 d . . . . .
H12 H 0.325733 1.239259 0.686813 0.081 Uiso 1 1 calc R U . . .
C13 C 0.4592(3) 1.1504(3) 0.75782(15) 0.0750(6) Uani 1 1 d . . . . .
H13 H 0.459385 1.227601 0.805523 0.090 Uiso 1 1 calc R U . . .
C14 C 0.5392(3) 1.0294(3) 0.75799(15) 0.0783(6) Uani 1 1 d . . . . .
H14 H 0.593835 1.025225 0.805829 0.094 Uiso 1 1 calc R U . . .
C15 C 0.5387(2) 0.9143(2) 0.68757(13) 0.0632(5) Uani 1 1 d . . . . .
H15 H 0.593684 0.833191 0.688112 0.076 Uiso 1 1 calc R U . . .
C16 C 0.1315(2) 0.8558(2) 0.41245(13) 0.0610(5) Uani 1 1 d . . . . .
D16 D 0.185629 0.801019 0.364125 0.073 Uiso 1 1 calc R U . . .
S2 S 0.36046(14) 0.3082(2) 0.11386(9) 0.0792(6) Uani 0.4108(19) 1 d D . P A 1
S3 S 0.37975(13) 0.18210(13) 0.05638(8) 0.0827(4) Uani 0.5892(19) 1 d D . P A 2
F3 F 0.6232(12) 0.2943(15) 0.1260(8) 0.127(3) Uani 0.4108(19) 1 d D . P A 1
F4 F 0.4872(6) 0.1544(6) -0.0171(3) 0.1379(19) Uani 0.4108(19) 1 d D . P A 1
F5 F 0.4497(4) 0.4340(4) 0.1607(2) 0.1259(12) Uani 0.5892(19) 1 d D . P A 2
F6 F 0.6275(9) 0.2504(14) 0.0948(7) 0.209(6) Uani 0.5892(19) 1 d D . P A 2
O3 O -0.04740(15) 0.26114(15) 0.01067(8) 0.0589(3) Uani 1 1 d . . . . .
O4 O 0.3554(2) 0.3843(3) -0.05769(13) 0.1205(8) Uani 1 1 d . U . . .
C17 C -0.0381(2) 0.3091(2) -0.06049(11) 0.0574(4) Uani 1 1 d . . . . .
C18 C -0.1701(3) 0.3100(3) -0.10535(13) 0.0755(6) Uani 1 1 d . . . . .
H18 H -0.259977 0.279478 -0.087694 0.091 Uiso 1 1 calc R U . . .
C19 C -0.1649(3) 0.3576(3) -0.17720(14) 0.0852(7) Uani 1 1 d . . . . .
H19 H -0.252425 0.358055 -0.208621 0.102 Uiso 1 1 calc R U . . .
C20 C -0.0324(3) 0.4043(3) -0.20318(14) 0.0796(7) Uani 1 1 d . . . . .
H20 H -0.031370 0.436170 -0.251672 0.096 Uiso 1 1 calc R U . . .
C21 C 0.0968(3) 0.4040(2) -0.15825(13) 0.0723(6) Uani 1 1 d . . . . .
H21 H 0.185825 0.436336 -0.175842 0.087 Uiso 1 1 calc R U . . .
C22 C 0.0961(2) 0.3548(2) -0.08507(12) 0.0597(5) Uani 1 1 d . . . . .
C23 C 0.2328(3) 0.3445(3) -0.03868(16) 0.0813(7) Uani 1 1 d . U . . .
C24 C 0.2148(3) 0.2777(3) 0.03142(17) 0.0865(8) Uani 1 1 d D . . . .
C25 C 0.0777(2) 0.2454(2) 0.05497(13) 0.0595(5) Uani 1 1 d . . . . .
C26 C 0.0371(2) 0.1855(2) 0.12580(13) 0.0598(5) Uani 1 1 d . . . . .
C27 C 0.1081(3) 0.2314(3) 0.20443(15) 0.0778(6) Uani 1 1 d . . . . .
H27 H 0.185014 0.301056 0.213738 0.093 Uiso 1 1 calc R U . . .
C28 C 0.0645(3) 0.1734(3) 0.26872(16) 0.0873(8) Uani 1 1 d . . . . .
H28 H 0.112604 0.203996 0.321105 0.105 Uiso 1 1 calc R U . . .
C29 C -0.0501(3) 0.0704(3) 0.25552(18) 0.0870(8) Uani 1 1 d . . . . .
H29 H -0.077780 0.029999 0.298488 0.104 Uiso 1 1 calc R U . . .
C30 C -0.1225(3) 0.0281(3) 0.17891(18) 0.0818(7) Uani 1 1 d . . . . .
H30 H -0.201256 -0.039432 0.170455 0.098 Uiso 1 1 calc R U . . .
C31 C -0.0801(3) 0.0845(2) 0.11395(15) 0.0675(5) Uani 1 1 d . . . . .
H31 H -0.130259 0.054766 0.062133 0.081 Uiso 1 1 calc R U . . .
C32 C 0.5012(5) 0.3387(6) 0.0932(3) 0.0821(13) Uani 0.5892(19) 1 d D . P A 2
D32 D 0.512267 0.386747 0.048075 0.099 Uiso 0.5892(19) 1 calc R U P A 2
C33 C 0.5163(7) 0.2716(8) 0.0486(4) 0.0795(19) Uani 0.4108(19) 1 d D . P A 1
D33 D 0.531500 0.354832 0.025318 0.095 Uiso 0.4108(19) 1 calc R U P A 1


_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 C8 1.7638(16) . ?
S1 C16 1.8054(19) . ?
F1 C16 1.340(3) . ?
F2 C16 1.332(2) . ?
O1 C1 1.369(2) . ?
O1 C9 1.3622(19) . ?
O2 C7 1.230(2) . ?
C1 C2 1.391(2) . ?
C1 C6 1.384(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.373(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.385(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.374(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.400(3) . ?
C6 C7 1.469(2) . ?
C7 C8 1.459(3) . ?
C8 C9 1.366(2) . ?
C9 C10 1.471(3) . ?
C10 C11 1.394(3) . ?
C10 C15 1.396(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.382(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.375(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.375(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.379(3) . ?
C15 H15 0.9300 . ?
C16 D16 0.9800 . ?
S2 C24 1.825(3) . ?
S2 C33 1.771(6) . ?
S3 C24 1.847(3) . ?
S3 C32 1.796(6) . ?
F3 C33 1.546(11) . ?
F4 C33 1.358(7) . ?
F5 C32 1.343(5) . ?
F6 C32 1.429(9) . ?
O3 C17 1.375(2) . ?
O3 C25 1.355(2) . ?
O4 C23 1.230(3) . ?
C17 C18 1.381(3) . ?
C17 C22 1.377(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.381(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.377(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.359(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.409(3) . ?
C22 C23 1.446(3) . ?
C23 C24 1.474(3) . ?
C24 C25 1.350(3) . ?
C25 C26 1.483(3) . ?
C26 C27 1.392(3) . ?
C26 C31 1.387(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.383(3) . ?
C28 H28 0.9300 . ?
C28 C29 1.382(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.367(4) . ?
C30 H30 0.9300 . ?
C30 C31 1.381(3) . ?
C31 H31 0.9300 . ?
C32 D32 0.9800 . ?
C33 D33 0.9800 . ?

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
C8 S1 C16 99.07(8) . . ?
C9 O1 C1 120.80(13) . . ?
O1 C1 C2 116.10(16) . . ?
O1 C1 C6 122.01(15) . . ?
C6 C1 C2 121.88(18) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 C1 118.5(2) . . ?
C3 C2 H2 120.7 . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.90(19) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.1(2) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.4(2) . . ?
C6 C5 H5 119.8 . . ?
C1 C6 C5 118.15(17) . . ?
C1 C6 C7 119.53(17) . . ?
C5 C6 C7 122.30(17) . . ?
O2 C7 C6 122.21(18) . . ?
O2 C7 C8 123.04(16) . . ?
C8 C7 C6 114.75(15) . . ?
C7 C8 S1 117.34(12) . . ?
C9 C8 S1 120.45(14) . . ?
C9 C8 C7 121.92(15) . . ?
O1 C9 C8 120.84(16) . . ?
O1 C9 C10 109.22(14) . . ?
C8 C9 C10 129.92(15) . . ?
C11 C10 C9 122.29(16) . . ?
C11 C10 C15 118.60(18) . . ?
C15 C10 C9 119.05(16) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.15(19) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 119.7 . . ?
C13 C12 C11 120.6(2) . . ?
C13 C12 H12 119.7 . . ?
C12 C13 H13 120.1 . . ?
C12 C13 C14 119.9(2) . . ?
C14 C13 H13 120.1 . . ?
C13 C14 H14 119.8 . . ?
C13 C14 C15 120.3(2) . . ?
C15 C14 H14 119.8 . . ?
C10 C15 H15 119.8 . . ?
C14 C15 C10 120.5(2) . . ?
C14 C15 H15 119.8 . . ?
S1 C16 D16 110.4 . . ?
F1 C16 S1 112.23(14) . . ?
F1 C16 D16 110.4 . . ?
F2 C16 S1 107.92(14) . . ?
F2 C16 F1 105.33(17) . . ?
F2 C16 D16 110.4 . . ?
C33 S2 C24 97.8(2) . . ?
C32 S3 C24 97.07(18) . . ?
C25 O3 C17 120.68(16) . . ?
O3 C17 C18 116.53(19) . . ?
O3 C17 C22 121.48(17) . . ?
C22 C17 C18 121.99(19) . . ?
C17 C18 H18 121.0 . . ?
C17 C18 C19 118.1(2) . . ?
C19 C18 H18 121.0 . . ?
C18 C19 H19 119.4 . . ?
C20 C19 C18 121.2(2) . . ?
C20 C19 H19 119.4 . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.3(2) . . ?
C21 C20 H20 119.9 . . ?
C20 C21 H21 119.9 . . ?
C20 C21 C22 120.1(2) . . ?
C22 C21 H21 119.9 . . ?
C17 C22 C21 118.3(2) . . ?
C17 C22 C23 120.01(18) . . ?
C21 C22 C23 121.6(2) . . ?
O4 C23 C22 122.7(2) . . ?
O4 C23 C24 122.4(2) . . ?
C22 C23 C24 114.88(19) . . ?
C23 C24 S2 119.09(17) . . ?
C23 C24 S3 114.91(19) . . ?
C25 C24 S2 114.79(18) . . ?
C25 C24 S3 120.27(17) . . ?
C25 C24 C23 121.0(2) . . ?
O3 C25 C26 109.74(17) . . ?
C24 C25 O3 121.36(18) . . ?
C24 C25 C26 128.86(19) . . ?
C27 C26 C25 122.36(19) . . ?
C31 C26 C25 118.57(19) . . ?
C31 C26 C27 119.01(19) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 120.1(2) . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 119.8 . . ?
C29 C28 C27 120.3(2) . . ?
C29 C28 H28 119.8 . . ?
C28 C29 H29 120.2 . . ?
C30 C29 C28 119.6(2) . . ?
C30 C29 H29 120.2 . . ?
C29 C30 H30 119.6 . . ?
C29 C30 C31 120.8(2) . . ?
C31 C30 H30 119.6 . . ?
C26 C31 H31 119.9 . . ?
C30 C31 C26 120.1(2) . . ?
C30 C31 H31 119.9 . . ?
S3 C32 D32 108.8 . . ?
F5 C32 S3 112.8(3) . . ?
F5 C32 F6 124.4(6) . . ?
F5 C32 D32 108.8 . . ?
F6 C32 S3 91.5(6) . . ?
F6 C32 D32 108.8 . . ?
S2 C33 D33 107.1 . . ?
F3 C33 S2 90.7(6) . . ?
F3 C33 D33 107.1 . . ?
F4 C33 S2 110.7(5) . . ?
F4 C33 F3 131.5(7) . . ?
F4 C33 D33 107.1 . . ?

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 C8 C9 O1 171.40(11) . . . . ?
S1 C8 C9 C10 -7.1(2) . . . . ?
O1 C1 C2 C3 -177.78(16) . . . . ?
O1 C1 C6 C5 178.18(15) . . . . ?
O1 C1 C6 C7 -0.2(2) . . . . ?
O1 C9 C10 C11 139.57(16) . . . . ?
O1 C9 C10 C15 -37.8(2) . . . . ?
O2 C7 C8 S1 5.8(2) . . . . ?
O2 C7 C8 C9 179.60(17) . . . . ?
C1 O1 C9 C8 4.6(2) . . . . ?
C1 O1 C9 C10 -176.64(13) . . . . ?
C1 C2 C3 C4 -0.8(3) . . . . ?
C1 C6 C7 O2 -178.48(16) . . . . ?
C1 C6 C7 C8 2.4(2) . . . . ?
C2 C1 C6 C5 -0.2(2) . . . . ?
C2 C1 C6 C7 -178.53(15) . . . . ?
C2 C3 C4 C5 0.5(3) . . . . ?
C3 C4 C5 C6 0.0(3) . . . . ?
C4 C5 C6 C1 -0.1(3) . . . . ?
C4 C5 C6 C7 178.15(17) . . . . ?
C5 C6 C7 O2 3.2(3) . . . . ?
C5 C6 C7 C8 -175.91(15) . . . . ?
C6 C1 C2 C3 0.7(3) . . . . ?
C6 C7 C8 S1 -175.01(11) . . . . ?
C6 C7 C8 C9 -1.3(2) . . . . ?
C7 C8 C9 O1 -2.2(2) . . . . ?
C7 C8 C9 C10 179.33(15) . . . . ?
C8 S1 C16 F1 -88.66(16) . . . . ?
C8 S1 C16 F2 155.73(15) . . . . ?
C8 C9 C10 C11 -41.8(3) . . . . ?
C8 C9 C10 C15 140.87(18) . . . . ?
C9 O1 C1 C2 175.05(14) . . . . ?
C9 O1 C1 C6 -3.4(2) . . . . ?
C9 C10 C11 C12 -177.80(16) . . . . ?
C9 C10 C15 C14 178.23(18) . . . . ?
C10 C11 C12 C13 -0.3(3) . . . . ?
C11 C10 C15 C14 0.8(3) . . . . ?
C11 C12 C13 C14 0.7(3) . . . . ?
C12 C13 C14 C15 -0.3(4) . . . . ?
C13 C14 C15 C10 -0.4(3) . . . . ?
C15 C10 C11 C12 -0.5(3) . . . . ?
C16 S1 C8 C7 -69.52(14) . . . . ?
C16 S1 C8 C9 116.63(14) . . . . ?
S2 C24 C25 O3 160.51(18) . . . . ?
S2 C24 C25 C26 -22.1(4) . . . . ?
S3 C24 C25 O3 -151.05(18) . . . . ?
S3 C24 C25 C26 26.4(4) . . . . ?
O3 C17 C18 C19 180.0(2) . . . . ?
O3 C17 C22 C21 -179.33(18) . . . . ?
O3 C17 C22 C23 3.9(3) . . . . ?
O3 C25 C26 C27 -141.2(2) . . . . ?
O3 C25 C26 C31 36.1(3) . . . . ?
O4 C23 C24 S2 21.3(4) . . . . ?
O4 C23 C24 S3 -27.1(4) . . . . ?
O4 C23 C24 C25 174.7(3) . . . . ?
C17 O3 C25 C24 0.7(3) . . . . ?
C17 O3 C25 C26 -177.12(15) . . . . ?
C17 C18 C19 C20 -0.7(4) . . . . ?
C17 C22 C23 O4 -179.7(3) . . . . ?
C17 C22 C23 C24 2.4(3) . . . . ?
C18 C17 C22 C21 0.2(3) . . . . ?
C18 C17 C22 C23 -176.6(2) . . . . ?
C18 C19 C20 C21 0.2(4) . . . . ?
C19 C20 C21 C22 0.5(4) . . . . ?
C20 C21 C22 C17 -0.6(3) . . . . ?
C20 C21 C22 C23 176.1(2) . . . . ?
C21 C22 C23 O4 3.7(4) . . . . ?
C21 C22 C23 C24 -174.2(2) . . . . ?
C22 C17 C18 C19 0.5(3) . . . . ?
C22 C23 C24 S2 -160.8(2) . . . . ?
C22 C23 C24 S3 150.8(2) . . . . ?
C22 C23 C24 C25 -7.3(4) . . . . ?
C23 C24 C25 O3 6.0(4) . . . . ?
C23 C24 C25 C26 -176.6(2) . . . . ?
C24 S2 C33 F3 -177.4(5) . . . . ?
C24 S2 C33 F4 -42.0(5) . . . . ?
C24 S3 C32 F5 61.6(4) . . . . ?
C24 S3 C32 F6 -169.8(5) . . . . ?
C24 C25 C26 C27 41.2(4) . . . . ?
C24 C25 C26 C31 -141.6(3) . . . . ?
C25 O3 C17 C18 174.67(19) . . . . ?
C25 O3 C17 C22 -5.8(3) . . . . ?
C25 C26 C27 C28 179.1(2) . . . . ?
C25 C26 C31 C30 -179.0(2) . . . . ?
C26 C27 C28 C29 -0.3(4) . . . . ?
C27 C26 C31 C30 -1.6(3) . . . . ?
C27 C28 C29 C30 -1.4(4) . . . . ?
C28 C29 C30 C31 1.6(4) . . . . ?
C29 C30 C31 C26 -0.1(4) . . . . ?
C31 C26 C27 C28 1.8(3) . . . . ?
C32 S3 C24 C23 67.1(3) . . . . ?
C32 S3 C24 C25 -134.6(3) . . . . ?
C33 S2 C24 C23 -47.4(4) . . . . ?
C33 S2 C24 C25 157.5(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
