# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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. 
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data_jwj05_0m
_database_code_depnum_ccdc_archive 'CCDC 2110574'
loop_
_audit_author_name
_audit_author_address
'Junseong Lee'
;Chonnam National University
South Korea
;
_audit_update_record             
;
2021-09-18 deposited with the CCDC.	2022-03-24 downloaded from the CCDC.
;
_audit_creation_date             2021-09-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C28 H24 F N O5 S2'
_chemical_formula_sum            'C28 H24 F N O5 S2'
_chemical_formula_weight         537.60
_chemical_absolute_configuration ?
_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           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   6.7215(2)
_cell_length_b                   18.6021(5)
_cell_length_c                   20.0805(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2510.75(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9927
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.776
_cell_measurement_theta_min      3.222
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.260
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6629
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/2 (Bruker,2014/2) was used for absorption correction.
wR2(int) was 0.0742 before and 0.0458 after correction.
The Ratio of minimum to maximum transmission is 0.8894.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            31857
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.952
_diffrn_reflns_theta_min         3.809
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.992
_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             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.743
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                4522
_reflns_number_total             4877
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.336
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.064
_refine_ls_abs_structure_details 
;
 Flack x determined using 1857 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.49(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         4877
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0342
_refine_ls_restrained_S_all      1.130
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0403P)²+0.8221P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0794
_refine_ls_wR_factor_ref         0.0820
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C11(H11), C12(H12), C14(H14), C15(H15),
 C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24), C25(H25), C26(H26),
  C27(H27), C28(H28)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C16(H16A,H16B,H16C)
;
_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 0.20851(11) 0.50685(4) 0.15343(4) 0.01882(17) Uani 1 1 d . . . . .
S2 S 0.02593(10) 0.64958(4) 0.15141(4) 0.01676(16) Uani 1 1 d . . . . .
F1 F -0.1602(2) 0.51257(9) 0.24909(8) 0.0210(4) Uani 1 1 d . . . . .
O1 O 0.3289(3) 0.53902(12) 0.30210(11) 0.0269(5) Uani 1 1 d . . . . .
O2 O 0.2022(3) 0.44766(11) 0.19922(10) 0.0230(5) Uani 1 1 d . . . . .
O3 O 0.3950(3) 0.53249(12) 0.13009(11) 0.0273(5) Uani 1 1 d . . . . .
O4 O 0.1019(3) 0.63643(11) 0.08621(10) 0.0228(5) Uani 1 1 d . . . . .
O5 O -0.1812(3) 0.66228(11) 0.16097(10) 0.0224(5) Uani 1 1 d . . . . .
N1 N 0.0899(4) 0.57485(12) 0.19514(12) 0.0162(5) Uani 1 1 d . . . . .
C1 C -0.0555(6) 0.30736(19) 0.50425(17) 0.0349(8) Uani 1 1 d . . . . .
H1A H -0.0911 0.2616 0.4832 0.052 Uiso 1 1 calc R U . . .
H1B H -0.1678 0.3246 0.5310 0.052 Uiso 1 1 calc R U . . .
H1C H 0.0606 0.3003 0.5330 0.052 Uiso 1 1 calc R U . . .
C2 C -0.0070(5) 0.36177(16) 0.45144(14) 0.0241(7) Uani 1 1 d . . . . .
C3 C 0.1849(5) 0.36646(17) 0.42553(16) 0.0271(7) Uani 1 1 d . . . . .
H3 H 0.2844 0.3343 0.4410 0.032 Uiso 1 1 calc R U . . .
C4 C 0.2334(5) 0.41704(16) 0.37767(16) 0.0259(7) Uani 1 1 d . . . . .
H4 H 0.3661 0.4199 0.3615 0.031 Uiso 1 1 calc R U . . .
C5 C 0.0909(5) 0.46336(15) 0.35324(15) 0.0220(6) Uani 1 1 d . . . . .
C6 C -0.1031(5) 0.45898(17) 0.37808(15) 0.0264(7) Uani 1 1 d . . . . .
H6 H -0.2030 0.4903 0.3614 0.032 Uiso 1 1 calc R U . . .
C7 C -0.1504(5) 0.40863(18) 0.42746(16) 0.0268(7) Uani 1 1 d . . . . .
H7 H -0.2820 0.4066 0.4447 0.032 Uiso 1 1 calc R U . . .
C8 C 0.1578(5) 0.51866(17) 0.30478(14) 0.0209(6) Uani 1 1 d . . . . .
C9 C 0.0044(5) 0.55818(15) 0.26088(14) 0.0191(6) Uani 1 1 d . . . . .
C10 C -0.0680(5) 0.62287(15) 0.30060(14) 0.0184(6) Uani 1 1 d . . . . .
C11 C 0.0619(5) 0.66252(16) 0.33992(16) 0.0257(7) Uani 1 1 d . . . . .
H11 H 0.1998 0.6513 0.3401 0.031 Uiso 1 1 calc R U . . .
C12 C -0.0089(6) 0.71839(18) 0.37895(16) 0.0328(8) Uani 1 1 d . . . . .
H12 H 0.0819 0.7451 0.4055 0.039 Uiso 1 1 calc R U . . .
C13 C -0.2092(6) 0.73634(17) 0.38024(16) 0.0300(8) Uani 1 1 d . . . . .
C14 C -0.3375(5) 0.69579(16) 0.34071(16) 0.0282(7) Uani 1 1 d . . . . .
H14 H -0.4753 0.7071 0.3405 0.034 Uiso 1 1 calc R U . . .
C15 C -0.2700(5) 0.63952(16) 0.30178(15) 0.0217(6) Uani 1 1 d . . . . .
H15 H -0.3611 0.6123 0.2759 0.026 Uiso 1 1 calc R U . . .
C16 C -0.2861(8) 0.7971(2) 0.4223(2) 0.0498(11) Uani 1 1 d . . . . .
H16A H -0.1787 0.8153 0.4507 0.075 Uiso 1 1 calc R U . . .
H16B H -0.3955 0.7798 0.4503 0.075 Uiso 1 1 calc R U . . .
H16C H -0.3343 0.8358 0.3934 0.075 Uiso 1 1 calc R U . . .
C17 C 0.0548(5) 0.48263(15) 0.08546(14) 0.0193(6) Uani 1 1 d . . . . .
C18 C 0.1398(5) 0.47798(17) 0.02272(15) 0.0261(7) Uani 1 1 d . . . . .
H18 H 0.2712 0.4948 0.0149 0.031 Uiso 1 1 calc R U . . .
C19 C 0.0282(6) 0.44809(18) -0.02851(15) 0.0312(8) Uani 1 1 d . . . . .
H19 H 0.0840 0.4439 -0.0718 0.037 Uiso 1 1 calc R U . . .
C20 C -0.1632(6) 0.42438(17) -0.01686(16) 0.0312(8) Uani 1 1 d . . . . .
H20 H -0.2373 0.4027 -0.0518 0.037 Uiso 1 1 calc R U . . .
C21 C -0.2471(5) 0.43211(19) 0.04558(16) 0.0303(8) Uani 1 1 d . . . . .
H21 H -0.3807 0.4174 0.0529 0.036 Uiso 1 1 calc R U . . .
C22 C -0.1386(5) 0.46103(17) 0.09748(15) 0.0259(7) Uani 1 1 d . . . . .
H22 H -0.1957 0.4660 0.1405 0.031 Uiso 1 1 calc R U . . .
C23 C 0.1628(4) 0.72021(16) 0.18723(14) 0.0180(6) Uani 1 1 d . . . . .
C24 C 0.3662(5) 0.72148(18) 0.17889(16) 0.0239(7) Uani 1 1 d . . . . .
H24 H 0.4332 0.6830 0.1574 0.029 Uiso 1 1 calc R U . . .
C25 C 0.4706(5) 0.78039(19) 0.20268(18) 0.0316(8) Uani 1 1 d . . . . .
H25 H 0.6104 0.7830 0.1963 0.038 Uiso 1 1 calc R U . . .
C26 C 0.3733(5) 0.83543(17) 0.23568(17) 0.0309(8) Uani 1 1 d . . . . .
H26 H 0.4466 0.8754 0.2521 0.037 Uiso 1 1 calc R U . . .
C27 C 0.1699(5) 0.83242(16) 0.24485(16) 0.0285(7) Uani 1 1 d . . . . .
H27 H 0.1037 0.8699 0.2681 0.034 Uiso 1 1 calc R U . . .
C28 C 0.0620(5) 0.77467(16) 0.22017(15) 0.0229(7) Uani 1 1 d . . . . .
H28 H -0.0782 0.7725 0.2257 0.028 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 O2 1.435(2) . ?
S1 O3 1.421(2) . ?
S1 N1 1.714(2) . ?
S1 C17 1.770(3) . ?
S2 O4 1.427(2) . ?
S2 O5 1.425(2) . ?
S2 N1 1.700(2) . ?
S2 C23 1.758(3) . ?
F1 C9 1.414(3) . ?
O1 C8 1.212(4) . ?
N1 C9 1.473(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.502(4) . ?
C2 C3 1.393(5) . ?
C2 C7 1.386(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.384(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.379(4) . ?
C5 C6 1.398(5) . ?
C5 C8 1.486(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.401(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.543(4) . ?
C9 C10 1.524(4) . ?
C10 C11 1.389(4) . ?
C10 C15 1.392(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.386(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.387(6) . ?
C13 C14 1.394(5) . ?
C13 C16 1.503(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.383(4) . ?
C15 H15 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.386(4) . ?
C17 C22 1.382(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.389(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.380(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.382(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.381(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.377(4) . ?
C23 C28 1.387(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.386(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.384(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.381(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.387(5) . ?
C28 H28 0.9500 . ?

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
O2 S1 N1 103.85(12) . . ?
O2 S1 C17 106.34(13) . . ?
O3 S1 O2 119.68(13) . . ?
O3 S1 N1 108.89(13) . . ?
O3 S1 C17 110.25(14) . . ?
N1 S1 C17 107.06(13) . . ?
O4 S2 N1 104.07(12) . . ?
O4 S2 C23 108.44(14) . . ?
O5 S2 O4 120.13(13) . . ?
O5 S2 N1 108.26(12) . . ?
O5 S2 C23 109.41(14) . . ?
N1 S2 C23 105.51(13) . . ?
S2 N1 S1 117.96(14) . . ?
C9 N1 S1 117.65(18) . . ?
C9 N1 S2 122.45(19) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C3 C2 C1 120.5(3) . . ?
C7 C2 C1 121.2(3) . . ?
C7 C2 C3 118.3(3) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.3(3) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.5(3) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 C6 119.0(3) . . ?
C4 C5 C8 117.1(3) . . ?
C6 C5 C8 123.8(3) . . ?
C5 C6 H6 119.9 . . ?
C5 C6 C7 120.2(3) . . ?
C7 C6 H6 119.9 . . ?
C2 C7 C6 120.5(3) . . ?
C2 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
O1 C8 C5 122.2(3) . . ?
O1 C8 C9 117.4(3) . . ?
C5 C8 C9 120.1(3) . . ?
F1 C9 N1 106.4(2) . . ?
F1 C9 C8 109.4(2) . . ?
F1 C9 C10 108.1(2) . . ?
N1 C9 C8 110.6(2) . . ?
N1 C9 C10 115.3(2) . . ?
C10 C9 C8 106.9(2) . . ?
C11 C10 C9 121.1(3) . . ?
C11 C10 C15 119.0(3) . . ?
C15 C10 C9 119.8(3) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.2(3) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 119.2 . . ?
C11 C12 C13 121.6(3) . . ?
C13 C12 H12 119.2 . . ?
C12 C13 C14 117.4(3) . . ?
C12 C13 C16 121.7(4) . . ?
C14 C13 C16 121.0(4) . . ?
C13 C14 H14 119.1 . . ?
C15 C14 C13 121.9(3) . . ?
C15 C14 H14 119.0 . . ?
C10 C15 H15 120.1 . . ?
C14 C15 C10 119.9(3) . . ?
C14 C15 H15 120.1 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 S1 118.4(2) . . ?
C22 C17 S1 119.2(2) . . ?
C22 C17 C18 121.9(3) . . ?
C17 C18 H18 120.8 . . ?
C17 C18 C19 118.4(3) . . ?
C19 C18 H18 120.8 . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.4(3) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 120.1(3) . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.6(3) . . ?
C22 C21 H21 119.7 . . ?
C17 C22 H22 120.7 . . ?
C21 C22 C17 118.6(3) . . ?
C21 C22 H22 120.7 . . ?
C24 C23 S2 118.8(2) . . ?
C24 C23 C28 122.0(3) . . ?
C28 C23 S2 119.0(2) . . ?
C23 C24 H24 120.9 . . ?
C23 C24 C25 118.3(3) . . ?
C25 C24 H24 120.9 . . ?
C24 C25 H25 119.6 . . ?
C26 C25 C24 120.7(3) . . ?
C26 C25 H25 119.6 . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.1(3) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 120.0 . . ?
C26 C27 C28 120.1(3) . . ?
C28 C27 H27 120.0 . . ?
C23 C28 C27 118.7(3) . . ?
C23 C28 H28 120.6 . . ?
C27 C28 H28 120.6 . . ?

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 C9 F1 -69.9(3) . . . . ?
S1 N1 C9 C8 48.8(3) . . . . ?
S1 N1 C9 C10 170.2(2) . . . . ?
S1 C17 C18 C19 169.9(2) . . . . ?
S1 C17 C22 C21 -170.4(3) . . . . ?
S2 N1 C9 F1 93.9(2) . . . . ?
S2 N1 C9 C8 -147.4(2) . . . . ?
S2 N1 C9 C10 -25.9(4) . . . . ?
S2 C23 C24 C25 174.8(2) . . . . ?
S2 C23 C28 C27 -176.2(2) . . . . ?
F1 C9 C10 C11 156.2(3) . . . . ?
F1 C9 C10 C15 -18.9(4) . . . . ?
O1 C8 C9 F1 156.8(3) . . . . ?
O1 C8 C9 N1 39.9(4) . . . . ?
O1 C8 C9 C10 -86.4(3) . . . . ?
O2 S1 N1 S2 -167.99(15) . . . . ?
O2 S1 N1 C9 -3.4(2) . . . . ?
O2 S1 C17 C18 -119.3(2) . . . . ?
O2 S1 C17 C22 53.3(3) . . . . ?
O3 S1 N1 S2 63.45(19) . . . . ?
O3 S1 N1 C9 -132.0(2) . . . . ?
O3 S1 C17 C18 11.9(3) . . . . ?
O3 S1 C17 C22 -175.5(2) . . . . ?
O4 S2 N1 S1 -2.66(19) . . . . ?
O4 S2 N1 C9 -166.5(2) . . . . ?
O4 S2 C23 C24 -42.1(3) . . . . ?
O4 S2 C23 C28 134.8(2) . . . . ?
O5 S2 N1 S1 126.21(16) . . . . ?
O5 S2 N1 C9 -37.6(3) . . . . ?
O5 S2 C23 C24 -174.8(2) . . . . ?
O5 S2 C23 C28 2.1(3) . . . . ?
N1 S1 C17 C18 130.2(2) . . . . ?
N1 S1 C17 C22 -57.2(3) . . . . ?
N1 S2 C23 C24 68.9(3) . . . . ?
N1 S2 C23 C28 -114.2(2) . . . . ?
N1 C9 C10 C11 -84.9(3) . . . . ?
N1 C9 C10 C15 100.0(3) . . . . ?
C1 C2 C3 C4 -178.9(3) . . . . ?
C1 C2 C7 C6 -179.8(3) . . . . ?
C2 C3 C4 C5 -1.4(5) . . . . ?
C3 C2 C7 C6 0.4(5) . . . . ?
C3 C4 C5 C6 0.7(5) . . . . ?
C3 C4 C5 C8 176.7(3) . . . . ?
C4 C5 C6 C7 0.6(5) . . . . ?
C4 C5 C8 O1 -23.5(4) . . . . ?
C4 C5 C8 C9 163.1(3) . . . . ?
C5 C6 C7 C2 -1.1(5) . . . . ?
C5 C8 C9 F1 -29.6(3) . . . . ?
C5 C8 C9 N1 -146.4(3) . . . . ?
C5 C8 C9 C10 87.3(3) . . . . ?
C6 C5 C8 O1 152.2(3) . . . . ?
C6 C5 C8 C9 -21.1(4) . . . . ?
C7 C2 C3 C4 0.8(5) . . . . ?
C8 C5 C6 C7 -175.1(3) . . . . ?
C8 C9 C10 C11 38.5(4) . . . . ?
C8 C9 C10 C15 -136.6(3) . . . . ?
C9 C10 C11 C12 -175.9(3) . . . . ?
C9 C10 C15 C14 176.4(3) . . . . ?
C10 C11 C12 C13 0.2(5) . . . . ?
C11 C10 C15 C14 1.3(4) . . . . ?
C11 C12 C13 C14 0.1(5) . . . . ?
C11 C12 C13 C16 -179.8(3) . . . . ?
C12 C13 C14 C15 0.3(5) . . . . ?
C13 C14 C15 C10 -1.0(5) . . . . ?
C15 C10 C11 C12 -0.9(4) . . . . ?
C16 C13 C14 C15 -179.8(3) . . . . ?
C17 S1 N1 S2 -55.73(19) . . . . ?
C17 S1 N1 C9 108.8(2) . . . . ?
C17 C18 C19 C20 0.6(5) . . . . ?
C18 C17 C22 C21 1.9(5) . . . . ?
C18 C19 C20 C21 1.8(5) . . . . ?
C19 C20 C21 C22 -2.4(5) . . . . ?
C20 C21 C22 C17 0.6(5) . . . . ?
C22 C17 C18 C19 -2.5(5) . . . . ?
C23 S2 N1 S1 -116.74(16) . . . . ?
C23 S2 N1 C9 79.5(2) . . . . ?
C23 C24 C25 C26 1.9(5) . . . . ?
C24 C23 C28 C27 0.6(4) . . . . ?
C24 C25 C26 C27 -0.5(5) . . . . ?
C25 C26 C27 C28 -0.9(5) . . . . ?
C26 C27 C28 C23 0.9(5) . . . . ?
C28 C23 C24 C25 -2.0(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
