# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_mo_22020163_0m
_database_code_depnum_ccdc_archive 'CCDC 2052072'
loop_
_audit_author_name
_audit_author_address
'Hao Wang'
;Shanghai Institute of Materia Medica (SIMM), Chinese Academy of Sciences
China
;
_audit_update_record             
;
2020-12-23 deposited with the CCDC.	2021-03-24 downloaded from the CCDC.
;
_audit_creation_date             2020-04-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H15 F3 O3 S'
_chemical_formula_sum            'C17 H15 F3 O3 S'
_chemical_formula_weight         356.35
_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'
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                   9.9842(4)
_cell_length_b                   10.3171(3)
_cell_length_c                   17.4171(7)
_cell_angle_alpha                76.4580(10)
_cell_angle_beta                 89.8730(10)
_cell_angle_gamma                70.4810(10)
_cell_volume                     1638.32(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4973
_cell_measurement_temperature    170
_cell_measurement_theta_max      25.862
_cell_measurement_theta_min      2.171
_shelx_estimated_absorpt_T_max   0.990
_shelx_estimated_absorpt_T_min   0.962
_exptl_absorpt_coefficient_mu    0.241
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6934
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1008 before and 0.0530 after correction. The Ratio of minimum to maximum transmission is 0.9302. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_av_unetI/netI     0.0586
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18884
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.423
_diffrn_reflns_theta_min         2.162
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4515
_reflns_number_total             6673
_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 V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.217
_refine_diff_density_min         -0.321
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         6673
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0899
_refine_ls_R_factor_gt           0.0508
_refine_ls_restrained_S_all      1.049
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1388
_refine_ls_wR_factor_ref         0.1778
_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), C27(H27)
2.b Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B), C6(H6A,H6B)
2.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C12(H12), C22(H22), C24(H24), C23(H23), C3(H3), C2(H2),
 C1(H1), C32(H32), C34(H34), C33(H33)
2.d Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C26(H26A,H26B,H26C), C18(H18A,H18B,
 H18C)
;
_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 0.85273(8) 0.98328(8) 0.06936(5) 0.0429(2) Uani 1 1 d . . . . .
S1 S -0.07211(8) 0.62879(9) 0.83661(5) 0.0454(2) Uani 1 1 d . . . . .
F6 F 0.57904(18) 0.59978(17) 0.36614(10) 0.0445(4) Uani 1 1 d . . . . .
F3 F 0.48406(18) 0.83425(17) 0.68667(10) 0.0465(5) Uani 1 1 d . . . . .
F4 F 0.58846(18) 0.69733(19) 0.46115(10) 0.0468(5) Uani 1 1 d . . . . .
F5 F 0.43621(16) 0.81094(18) 0.36106(10) 0.0466(5) Uani 1 1 d . . . . .
F1 F 0.64877(17) 0.63446(19) 0.69216(10) 0.0508(5) Uani 1 1 d . . . . .
F2 F 0.4625(2) 0.7025(2) 0.61154(10) 0.0539(5) Uani 1 1 d . . . . .
O3 O 0.7962(2) 0.35615(19) 0.79975(12) 0.0382(5) Uani 1 1 d . . . . .
O6 O 0.7963(2) 0.9562(2) 0.23816(12) 0.0385(5) Uani 1 1 d . . . . .
O2 O 0.2394(2) 0.50869(19) 0.82240(12) 0.0393(5) Uani 1 1 d . . . . .
O1 O 0.6079(2) 0.2877(2) 0.82609(14) 0.0484(6) Uani 1 1 d . . . . .
O4 O 0.7727(3) 0.8582(2) 0.49848(13) 0.0476(6) Uani 1 1 d . . . . .
O5 O 0.8881(3) 0.9763(2) 0.41593(13) 0.0526(6) Uani 1 1 d . . . . .
C9 C 0.4967(3) 0.6096(3) 0.83022(15) 0.0257(6) Uani 1 1 d . . . . .
C14 C 0.6166(3) 0.4915(3) 0.86579(16) 0.0278(6) Uani 1 1 d . . . . .
C20 C 0.9169(3) 0.7358(3) 0.41483(15) 0.0287(6) Uani 1 1 d . . . . .
C16 C 0.6702(3) 0.3685(3) 0.82836(16) 0.0301(6) Uani 1 1 d . . . . .
C10 C 0.4400(3) 0.7140(3) 0.87104(16) 0.0297(6) Uani 1 1 d . . . . .
H10 H 0.358585 0.794294 0.848081 0.036 Uiso 1 1 calc R . . . .
C11 C 0.5010(3) 0.7020(3) 0.94472(17) 0.0328(6) Uani 1 1 d . . . . .
H11 H 0.459322 0.772468 0.972717 0.039 Uiso 1 1 calc R . . . .
C21 C 0.8315(3) 0.6934(3) 0.36946(16) 0.0283(6) Uani 1 1 d . . . . .
C12 C 0.6224(3) 0.5880(3) 0.97807(17) 0.0333(6) Uani 1 1 d . . . . .
H12 H 0.664743 0.582021 1.028154 0.040 Uiso 1 1 calc R . . . .
C7 C 0.4329(3) 0.6261(3) 0.74728(15) 0.0284(6) Uani 1 1 d . . . . .
H7 H 0.450491 0.528716 0.739857 0.034 Uiso 1 1 calc R . . . .
C25 C 1.0604(3) 0.6527(3) 0.43775(16) 0.0344(6) Uani 1 1 d . . . . .
C30 C 0.7356(3) 0.8954(3) 0.20612(16) 0.0283(6) Uani 1 1 d . . . . .
C13 C 0.6829(3) 0.4818(3) 0.93849(16) 0.0300(6) Uani 1 1 d . . . . .
C5 C 0.1866(3) 0.6326(3) 0.78524(16) 0.0297(6) Uani 1 1 d . . . . .
C27 C 0.6775(3) 0.7856(3) 0.34074(16) 0.0293(6) Uani 1 1 d . . . . .
H27 H 0.660062 0.879302 0.353386 0.035 Uiso 1 1 calc R . . . .
C29 C 0.6480(3) 0.8140(3) 0.25060(15) 0.0306(6) Uani 1 1 d . . . . .
H29A H 0.670391 0.722412 0.235872 0.037 Uiso 1 1 calc R . . . .
H29B H 0.545497 0.868512 0.235415 0.037 Uiso 1 1 calc R . . . .
C6 C 0.2725(3) 0.7066(3) 0.73251(16) 0.0294(6) Uani 1 1 d . . . . .
H6A H 0.252138 0.802448 0.741376 0.035 Uiso 1 1 calc R . . . .
H6B H 0.242345 0.718254 0.676472 0.035 Uiso 1 1 calc R . . . .
C31 C 0.7445(3) 0.9016(3) 0.12139(17) 0.0334(6) Uani 1 1 d . . . . .
C28 C 0.5716(3) 0.7230(3) 0.38221(16) 0.0342(6) Uani 1 1 d . . . . .
C19 C 0.8594(3) 0.8712(3) 0.44064(17) 0.0351(7) Uani 1 1 d . . . . .
C4 C 0.0360(3) 0.7134(3) 0.78645(16) 0.0313(6) Uani 1 1 d . . . . .
C22 C 0.8917(3) 0.5667(3) 0.34713(17) 0.0360(7) Uani 1 1 d . . . . .
H22 H 0.835476 0.537193 0.315634 0.043 Uiso 1 1 calc R . . . .
C8 C 0.5069(3) 0.6989(3) 0.68490(17) 0.0378(7) Uani 1 1 d . . . . .
C24 C 1.1149(3) 0.5258(3) 0.41551(17) 0.0389(7) Uani 1 1 d . . . . .
H24 H 1.211157 0.467023 0.431831 0.047 Uiso 1 1 calc R . . . .
C23 C 1.0329(3) 0.4829(3) 0.37031(18) 0.0395(7) Uani 1 1 d . . . . .
H23 H 1.072833 0.396155 0.355063 0.047 Uiso 1 1 calc R . . . .
C3 C -0.0399(3) 0.8526(3) 0.75042(19) 0.0396(7) Uani 1 1 d . . . . .
H3 H 0.000877 0.916751 0.719774 0.048 Uiso 1 1 calc R . . . .
C15 C 0.8142(3) 0.3579(3) 0.97648(18) 0.0391(7) Uani 1 1 d . . . . .
H15A H 0.799007 0.268937 0.976066 0.059 Uiso 1 1 calc GR . . . .
H15B H 0.832467 0.360271 1.031294 0.059 Uiso 1 1 calc GR . . . .
H15C H 0.896220 0.363876 0.946745 0.059 Uiso 1 1 calc GR . . . .
C17 C 0.8556(3) 0.2405(3) 0.76276(19) 0.0445(8) Uani 1 1 d . . . . .
H17A H 0.788872 0.249031 0.719157 0.067 Uiso 1 1 calc GR . . . .
H17B H 0.872302 0.150185 0.801922 0.067 Uiso 1 1 calc GR . . . .
H17C H 0.946130 0.243629 0.742042 0.067 Uiso 1 1 calc GR . . . .
C2 C -0.1869(3) 0.8895(4) 0.7644(2) 0.0490(8) Uani 1 1 d . . . . .
H2 H -0.256022 0.981185 0.744417 0.059 Uiso 1 1 calc R . . . .
C26 C 1.1544(3) 0.6995(4) 0.4847(2) 0.0517(9) Uani 1 1 d . . . . .
H26A H 1.185194 0.771231 0.449228 0.078 Uiso 1 1 calc GR . . . .
H26B H 1.238251 0.617601 0.509668 0.078 Uiso 1 1 calc GR . . . .
H26C H 1.100981 0.740127 0.525745 0.078 Uiso 1 1 calc GR . . . .
C1 C -0.2162(3) 0.7777(4) 0.8097(2) 0.0464(8) Uani 1 1 d . . . . .
H1 H -0.308915 0.782794 0.824796 0.056 Uiso 1 1 calc R . . . .
C32 C 0.6742(4) 0.8550(4) 0.0731(2) 0.0632(11) Uani 1 1 d . . . . .
H32 H 0.609565 0.806711 0.090868 0.076 Uiso 1 1 calc R . . . .
C34 C 0.8045(4) 0.9543(4) -0.0155(2) 0.0563(9) Uani 1 1 d . . . . .
H34 H 0.840846 0.982373 -0.064687 0.068 Uiso 1 1 calc R . . . .
C18 C 0.7168(5) 0.9780(4) 0.5333(2) 0.0695(12) Uani 1 1 d . . . . .
H18A H 0.656292 1.060471 0.493008 0.104 Uiso 1 1 calc GR . . . .
H18B H 0.796018 1.000152 0.553444 0.104 Uiso 1 1 calc GR . . . .
H18C H 0.660300 0.954443 0.577028 0.104 Uiso 1 1 calc GR . . . .
C33 C 0.7080(5) 0.8865(5) -0.0064(2) 0.0796(14) Uani 1 1 d . . . . .
H33 H 0.667962 0.862965 -0.048446 0.095 Uiso 1 1 calc R . . . .


_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 C31 1.717(3) . ?
S2 C34 1.677(4) . ?
S1 C4 1.720(3) . ?
S1 C1 1.685(3) . ?
F6 C28 1.343(3) . ?
F3 C8 1.346(3) . ?
F4 C28 1.338(3) . ?
F5 C28 1.346(3) . ?
F1 C8 1.340(3) . ?
F2 C8 1.341(3) . ?
O3 C16 1.329(3) . ?
O3 C17 1.441(3) . ?
O6 C30 1.222(3) . ?
O2 C5 1.223(3) . ?
O1 C16 1.202(3) . ?
O4 C19 1.339(4) . ?
O4 C18 1.447(4) . ?
O5 C19 1.196(3) . ?
C9 C14 1.406(4) . ?
C9 C10 1.391(4) . ?
C9 C7 1.529(4) . ?
C14 C16 1.502(4) . ?
C14 C13 1.397(4) . ?
C20 C21 1.398(4) . ?
C20 C25 1.403(4) . ?
C20 C19 1.497(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.383(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.386(4) . ?
C21 C27 1.525(4) . ?
C21 C22 1.391(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.396(4) . ?
C7 H7 1.0000 . ?
C7 C6 1.527(4) . ?
C7 C8 1.509(4) . ?
C25 C24 1.386(4) . ?
C25 C26 1.508(4) . ?
C30 C29 1.502(4) . ?
C30 C31 1.466(4) . ?
C13 C15 1.510(4) . ?
C5 C6 1.506(4) . ?
C5 C4 1.458(4) . ?
C27 H27 1.0000 . ?
C27 C29 1.538(4) . ?
C27 C28 1.513(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C31 C32 1.359(4) . ?
C4 C3 1.372(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.386(4) . ?
C24 H24 0.9500 . ?
C24 C23 1.377(4) . ?
C23 H23 0.9500 . ?
C3 H3 0.9500 . ?
C3 C2 1.424(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C2 H2 0.9500 . ?
C2 C1 1.355(5) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C1 H1 0.9500 . ?
C32 H32 0.9500 . ?
C32 C33 1.414(5) . ?
C34 H34 0.9500 . ?
C34 C33 1.357(5) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C33 H33 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
C34 S2 C31 91.83(15) . . ?
C1 S1 C4 91.50(14) . . ?
C16 O3 C17 116.3(2) . . ?
C19 O4 C18 116.5(2) . . ?
C14 C9 C7 120.9(2) . . ?
C10 C9 C14 118.5(2) . . ?
C10 C9 C7 120.5(2) . . ?
C9 C14 C16 120.1(2) . . ?
C13 C14 C9 121.2(2) . . ?
C13 C14 C16 118.6(2) . . ?
C21 C20 C25 121.1(2) . . ?
C21 C20 C19 121.5(2) . . ?
C25 C20 C19 117.4(2) . . ?
O3 C16 C14 112.7(2) . . ?
O1 C16 O3 123.5(3) . . ?
O1 C16 C14 123.8(2) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 C9 120.6(2) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 119.7 . . ?
C10 C11 C12 120.6(3) . . ?
C12 C11 H11 119.7 . . ?
C20 C21 C27 121.8(2) . . ?
C22 C21 C20 118.7(2) . . ?
C22 C21 C27 119.5(2) . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.4(3) . . ?
C13 C12 H12 119.8 . . ?
C9 C7 H7 107.6 . . ?
C6 C7 C9 114.8(2) . . ?
C6 C7 H7 107.6 . . ?
C8 C7 C9 110.6(2) . . ?
C8 C7 H7 107.6 . . ?
C8 C7 C6 108.5(2) . . ?
C20 C25 C26 121.5(3) . . ?
C24 C25 C20 118.2(3) . . ?
C24 C25 C26 120.3(3) . . ?
O6 C30 C29 122.1(2) . . ?
O6 C30 C31 120.5(2) . . ?
C31 C30 C29 117.4(2) . . ?
C14 C13 C15 122.0(2) . . ?
C12 C13 C14 118.6(2) . . ?
C12 C13 C15 119.4(3) . . ?
O2 C5 C6 121.4(2) . . ?
O2 C5 C4 121.7(2) . . ?
C4 C5 C6 116.8(2) . . ?
C21 C27 H27 107.6 . . ?
C21 C27 C29 112.4(2) . . ?
C29 C27 H27 107.6 . . ?
C28 C27 C21 112.5(2) . . ?
C28 C27 H27 107.6 . . ?
C28 C27 C29 109.1(2) . . ?
C30 C29 C27 111.4(2) . . ?
C30 C29 H29A 109.4 . . ?
C30 C29 H29B 109.4 . . ?
C27 C29 H29A 109.4 . . ?
C27 C29 H29B 109.4 . . ?
H29A C29 H29B 108.0 . . ?
C7 C6 H6A 109.0 . . ?
C7 C6 H6B 109.0 . . ?
C5 C6 C7 112.9(2) . . ?
C5 C6 H6A 109.0 . . ?
C5 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
C30 C31 S2 119.2(2) . . ?
C32 C31 S2 111.0(2) . . ?
C32 C31 C30 129.8(3) . . ?
F6 C28 F5 106.1(2) . . ?
F6 C28 C27 113.3(2) . . ?
F4 C28 F6 106.4(2) . . ?
F4 C28 F5 105.9(2) . . ?
F4 C28 C27 112.9(2) . . ?
F5 C28 C27 111.8(2) . . ?
O4 C19 C20 110.4(2) . . ?
O5 C19 O4 123.4(3) . . ?
O5 C19 C20 126.2(3) . . ?
C5 C4 S1 119.0(2) . . ?
C3 C4 S1 111.3(2) . . ?
C3 C4 C5 129.7(2) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 C21 120.7(3) . . ?
C23 C22 H22 119.6 . . ?
F3 C8 C7 112.7(2) . . ?
F1 C8 F3 106.1(2) . . ?
F1 C8 F2 106.2(2) . . ?
F1 C8 C7 113.0(2) . . ?
F2 C8 F3 106.5(2) . . ?
F2 C8 C7 111.8(2) . . ?
C25 C24 H24 119.2 . . ?
C23 C24 C25 121.5(3) . . ?
C23 C24 H24 119.2 . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.8(3) . . ?
C24 C23 H23 120.1 . . ?
C4 C3 H3 124.0 . . ?
C4 C3 C2 112.0(3) . . ?
C2 C3 H3 124.0 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O3 C17 H17A 109.5 . . ?
O3 C17 H17B 109.5 . . ?
O3 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C3 C2 H2 124.2 . . ?
C1 C2 C3 111.6(3) . . ?
C1 C2 H2 124.2 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
S1 C1 H1 123.3 . . ?
C2 C1 S1 113.5(2) . . ?
C2 C1 H1 123.3 . . ?
C31 C32 H32 123.7 . . ?
C31 C32 C33 112.5(3) . . ?
C33 C32 H32 123.7 . . ?
S2 C34 H34 123.6 . . ?
C33 C34 S2 112.8(3) . . ?
C33 C34 H34 123.6 . . ?
O4 C18 H18A 109.5 . . ?
O4 C18 H18B 109.5 . . ?
O4 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C32 C33 H33 124.1 . . ?
C34 C33 C32 111.8(3) . . ?
C34 C33 H33 124.1 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
