# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# 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_20221026_wdw_2
_database_code_depnum_ccdc_archive 'CCDC 2219764'
loop_
_audit_author_name
_audit_author_address
'Xiao-Feng Xia'
;Jiangnan University
China
;
_audit_update_record             
;
2022-11-15 deposited with the CCDC.	2023-09-14 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C22 H19 F3 N2 O2 S'
_chemical_formula_sum            'C22 H19 F3 N2 O2 S'
_chemical_formula_iupac          ?
_chemical_formula_weight         432.45

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_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                   9.9803(6)
_cell_length_b                   10.0449(6)
_cell_length_c                   10.9814(7)
_cell_angle_alpha                70.977(2)
_cell_angle_beta                 87.846(3)
_cell_angle_gamma                74.416(3)
_cell_volume                     1001.00(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9686
_cell_measurement_theta_min      4.2648
_cell_measurement_theta_max      68.2737
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.04
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             448

_exptl_absorpt_coefficient_mu    1.880
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.6398
_exptl_absorpt_correction_T_max  0.7531

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   ?
_diffrn_source_type              ?

_diffrn_radiation_probe          ?
_diffrn_radiation_type           Cuk\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device       ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            14581
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_theta_min         4.26
_diffrn_reflns_theta_max         68.27
_diffrn_reflns_theta_full        68.27
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       13

_refine_special_details          
;
;

_reflns_number_total             3648
_reflns_number_gt                3339
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0346
_refine_ls_wR_factor_gt          0.0885
_refine_ls_wR_factor_ref         0.0910
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.062
_refine_ls_number_reflns         3648
_refine_ls_number_parameters     273
_refine_ls_number_restraints     7
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0414P)²+0.3751P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.297
_refine_diff_density_min         -0.401
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker Instrument Service vV6.2.15'
_computing_cell_refinement       'SAINT V8.38A (Bruker Nano, Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker Nano, Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 958)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S S1 0.29595(4) 0.16662(4) 0.38984(3) 0.02018(11) Uani d . . . 1 . .
F F1 0.11302(10) 0.02344(11) 0.41437(9) 0.0319(2) Uani d . . . 1 . .
O O1 -0.03510(11) 0.59649(13) 0.29761(11) 0.0301(3) Uani d . . . 1 . .
N N1 0.20413(12) 0.50537(13) 0.29732(11) 0.0190(3) Uani d . . . 1 . .
C C1 -0.01584(17) 0.67868(17) -0.00239(15) 0.0269(3) Uani d . . . 1 . .
H H1 -0.111749 0.709779 0.012711 0.032 Uiso calc U . R 1 . .
O O2 0.42830(10) 0.44508(11) 0.22782(10) 0.0219(2) Uani d U . . 1 . .
F F2 0.18915(15) 0.01824(16) 0.59578(10) 0.0595(4) Uani d . . . 1 . .
N N2 0.44184(13) 0.29901(13) 0.64879(11) 0.0205(3) Uani d . . . 1 . .
C C2 0.03005(19) 0.69698(18) -0.12690(15) 0.0302(4) Uani d . . . 1 . .
H H2 -0.036061 0.741182 -0.198355 0.036 Uiso calc U . R 1 . .
C C3 0.17066(19) 0.65176(17) -0.14844(15) 0.0290(3) Uani d . . . 1 . .
H H3 0.198568 0.666563 -0.234443 0.035 Uiso calc U . R 1 . .
F F3 0.04335(12) 0.21090(14) 0.47639(13) 0.0520(3) Uani d . . . 1 . .
C C4 0.27224(17) 0.58483(16) -0.04624(15) 0.0244(3) Uani d . . . 1 . .
H H4 0.368301 0.553387 -0.060661 0.029 Uiso calc U . R 1 . .
C C5 0.22514(15) 0.56696(15) 0.07693(14) 0.0203(3) Uani d . . . 1 . .
C C6 0.08477(15) 0.61321(16) 0.09797(14) 0.0213(3) Uani d . . . 1 . .
C C7 0.06982(15) 0.57486(16) 0.23987(14) 0.0218(3) Uani d . . . 1 . .
C C8 0.30449(15) 0.49823(15) 0.20468(14) 0.0189(3) Uani d U . . 1 . .
C C9 0.22925(15) 0.43687(16) 0.43776(13) 0.0194(3) Uani d . . . 1 . .
H H9 0.137224 0.435543 0.476713 0.023 Uiso calc U . R 1 . .
C C10 0.29729(15) 0.52439(16) 0.49533(14) 0.0206(3) Uani d . . . 1 . .
H H10A 0.379175 0.543789 0.446281 0.025 Uiso calc U . R 1 . .
H H10B 0.230132 0.619683 0.487782 0.025 Uiso calc U . R 1 . .
C C11 0.34299(15) 0.44088(16) 0.63664(14) 0.0211(3) Uani d . . . 1 . .
H H11A 0.387536 0.49852 0.671894 0.025 Uiso calc U . R 1 . .
H H11B 0.260692 0.425524 0.686769 0.025 Uiso calc U . R 1 . .
C C12 0.31917(15) 0.28074(16) 0.47403(13) 0.0194(3) Uani d . . . 1 . .
C C13 0.41743(15) 0.22432(16) 0.57211(13) 0.0200(3) Uani d . . . 1 . .
H H13 0.472886 0.126588 0.588616 0.024 Uiso calc U . R 1 . .
C C15 0.53472(16) 0.22389(16) 0.76086(13) 0.0203(3) Uani d . . . 1 . .
C C16 0.48900(16) 0.22677(16) 0.88175(14) 0.0223(3) Uani d . . . 1 . .
H H16 0.396936 0.281448 0.88867 0.027 Uiso calc U . R 1 . .
C C17 0.57661(17) 0.15040(16) 0.99281(14) 0.0242(3) Uani d . . . 1 . .
C C18 0.71290(18) 0.07127(16) 0.98219(15) 0.0261(3) Uani d . . . 1 . .
C C19 0.75751(17) 0.07118(17) 0.86038(15) 0.0252(3) Uani d . . . 1 . .
H H19 0.84999 0.018179 0.852555 0.03 Uiso calc U . R 1 . .
C C20 0.66982(16) 0.14685(16) 0.75009(14) 0.0222(3) Uani d . . . 1 . .
H H20 0.702342 0.145712 0.667915 0.027 Uiso calc U . R 1 . .
C C21 0.8107(2) -0.01204(19) 1.10064(17) 0.0355(4) Uani d . . . 1 . .
H H21A 0.901817 -0.05777 1.074781 0.053 Uiso calc U . R 1 . .
H H21B 0.772291 -0.087884 1.159309 0.053 Uiso calc U . R 1 . .
H H21C 0.821168 0.055608 1.144519 0.053 Uiso calc U . R 1 . .
C C22 0.5205(2) 0.15129(19) 1.12180(15) 0.0320(4) Uani d . . . 1 . .
H H22A 0.426244 0.217605 1.109029 0.048 Uiso calc U . R 1 . .
H H22B 0.581089 0.184637 1.166715 0.048 Uiso calc U . R 1 . .
H H22C 0.517574 0.0522 1.173615 0.048 Uiso calc U . R 1 . .
C C23 0.15490(18) 0.10224(19) 0.47477(15) 0.0285(3) Uani d . . . 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S1 C12 . 1.7528(14) ?
S1 C23 . 1.8074(16) ?
F1 C23 . 1.3350(18) ?
O1 C7 . 1.2097(19) ?
N1 C7 . 1.3985(18) ?
N1 C8 . 1.4056(18) ?
N1 C9 . 1.4695(18) ?
C1 C6 . 1.382(2) ?
C1 C2 . 1.396(2) ?
C1 H1 . 0.95 ?
O2 C8 . 1.2071(18) ?
F2 C23 . 1.320(2) ?
N2 C13 . 1.3627(19) ?
N2 C15 . 1.4310(18) ?
N2 C11 . 1.4672(19) ?
C2 C3 . 1.391(3) ?
C2 H2 . 0.95 ?
C3 C4 . 1.402(2) ?
C3 H3 . 0.95 ?
F3 C23 . 1.338(2) ?
C4 C5 . 1.386(2) ?
C4 H4 . 0.95 ?
C5 C6 . 1.388(2) ?
C5 C8 . 1.493(2) ?
C6 C7 . 1.490(2) ?
C9 C12 . 1.512(2) ?
C9 C10 . 1.533(2) ?
C9 H9 . 1.0 ?
C10 C11 . 1.523(2) ?
C10 H10A . 0.99 ?
C10 H10B . 0.99 ?
C11 H11A . 0.99 ?
C11 H11B . 0.99 ?
C12 C13 . 1.351(2) ?
C13 H13 . 0.95 ?
C15 C20 . 1.385(2) ?
C15 C16 . 1.394(2) ?
C16 C17 . 1.397(2) ?
C16 H16 . 0.95 ?
C17 C18 . 1.401(2) ?
C17 C22 . 1.505(2) ?
C18 C19 . 1.394(2) ?
C18 C21 . 1.514(2) ?
C19 C20 . 1.390(2) ?
C19 H19 . 0.95 ?
C20 H20 . 0.95 ?
C21 H21A . 0.98 ?
C21 H21B . 0.98 ?
C21 H21C . 0.98 ?
C22 H22A . 0.98 ?
C22 H22B . 0.98 ?
C22 H22C . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C12 S1 C23 . . 100.30(7) ?
C7 N1 C8 . . 111.69(12) ?
C7 N1 C9 . . 121.89(12) ?
C8 N1 C9 . . 126.13(12) ?
C6 C1 C2 . . 116.90(15) ?
C6 C1 H1 . . 121.6 ?
C2 C1 H1 . . 121.6 ?
C13 N2 C15 . . 119.76(12) ?
C13 N2 C11 . . 117.95(12) ?
C15 N2 C11 . . 119.85(12) ?
C3 C2 C1 . . 121.29(15) ?
C3 C2 H2 . . 119.4 ?
C1 C2 H2 . . 119.4 ?
C2 C3 C4 . . 121.57(15) ?
C2 C3 H3 . . 119.2 ?
C4 C3 H3 . . 119.2 ?
C5 C4 C3 . . 116.51(15) ?
C5 C4 H4 . . 121.7 ?
C3 C4 H4 . . 121.7 ?
C4 C5 C6 . . 121.74(14) ?
C4 C5 C8 . . 129.87(14) ?
C6 C5 C8 . . 108.38(12) ?
C1 C6 C5 . . 121.99(14) ?
C1 C6 C7 . . 129.97(14) ?
C5 C6 C7 . . 108.02(13) ?
O1 C7 N1 . . 125.11(14) ?
O1 C7 C6 . . 128.66(14) ?
N1 C7 C6 . . 106.23(12) ?
O2 C8 N1 . . 125.42(13) ?
O2 C8 C5 . . 128.91(13) ?
N1 C8 C5 . . 105.67(12) ?
N1 C9 C12 . . 111.79(11) ?
N1 C9 C10 . . 111.33(11) ?
C12 C9 C10 . . 109.38(11) ?
N1 C9 H9 . . 108.1 ?
C12 C9 H9 . . 108.1 ?
C10 C9 H9 . . 108.1 ?
C11 C10 C9 . . 110.84(12) ?
C11 C10 H10A . . 109.5 ?
C9 C10 H10A . . 109.5 ?
C11 C10 H10B . . 109.5 ?
C9 C10 H10B . . 109.5 ?
H10A C10 H10B . . 108.1 ?
N2 C11 C10 . . 109.83(11) ?
N2 C11 H11A . . 109.7 ?
C10 C11 H11A . . 109.7 ?
N2 C11 H11B . . 109.7 ?
C10 C11 H11B . . 109.7 ?
H11A C11 H11B . . 108.2 ?
C13 C12 C9 . . 121.74(13) ?
C13 C12 S1 . . 118.09(11) ?
C9 C12 S1 . . 120.16(10) ?
C12 C13 N2 . . 124.01(13) ?
C12 C13 H13 . . 118.0 ?
N2 C13 H13 . . 118.0 ?
C20 C15 C16 . . 119.68(14) ?
C20 C15 N2 . . 120.27(13) ?
C16 C15 N2 . . 120.04(14) ?
C15 C16 C17 . . 120.94(14) ?
C15 C16 H16 . . 119.5 ?
C17 C16 H16 . . 119.5 ?
C16 C17 C18 . . 119.43(14) ?
C16 C17 C22 . . 118.98(15) ?
C18 C17 C22 . . 121.56(14) ?
C19 C18 C17 . . 118.88(14) ?
C19 C18 C21 . . 120.40(15) ?
C17 C18 C21 . . 120.72(15) ?
C20 C19 C18 . . 121.53(15) ?
C20 C19 H19 . . 119.2 ?
C18 C19 H19 . . 119.2 ?
C15 C20 C19 . . 119.53(14) ?
C15 C20 H20 . . 120.2 ?
C19 C20 H20 . . 120.2 ?
C18 C21 H21A . . 109.5 ?
C18 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
C18 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
C17 C22 H22A . . 109.5 ?
C17 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
C17 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
F2 C23 F1 . . 107.30(13) ?
F2 C23 F3 . . 106.88(14) ?
F1 C23 F3 . . 106.57(13) ?
F2 C23 S1 . . 113.95(12) ?
F1 C23 S1 . . 108.69(10) ?
F3 C23 S1 . . 113.05(11) ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C6 C1 C2 C3 . . . . -0.3(2) ?
C1 C2 C3 C4 . . . . 0.5(2) ?
C2 C3 C4 C5 . . . . -0.3(2) ?
C3 C4 C5 C6 . . . . -0.1(2) ?
C3 C4 C5 C8 . . . . 178.65(14) ?
C2 C1 C6 C5 . . . . -0.2(2) ?
C2 C1 C6 C7 . . . . -178.13(15) ?
C4 C5 C6 C1 . . . . 0.4(2) ?
C8 C5 C6 C1 . . . . -178.60(13) ?
C4 C5 C6 C7 . . . . 178.74(13) ?
C8 C5 C6 C7 . . . . -0.27(16) ?
C8 N1 C7 O1 . . . . -179.28(14) ?
C9 N1 C7 O1 . . . . 6.5(2) ?
C8 N1 C7 C6 . . . . 1.16(16) ?
C9 N1 C7 C6 . . . . -173.02(12) ?
C1 C6 C7 O1 . . . . -1.9(3) ?
C5 C6 C7 O1 . . . . 179.95(16) ?
C1 C6 C7 N1 . . . . 177.64(15) ?
C5 C6 C7 N1 . . . . -0.51(16) ?
C7 N1 C8 O2 . . . . 179.39(13) ?
C9 N1 C8 O2 . . . . -6.7(2) ?
C7 N1 C8 C5 . . . . -1.31(16) ?
C9 N1 C8 C5 . . . . 172.57(12) ?
C4 C5 C8 O2 . . . . 1.3(3) ?
C6 C5 C8 O2 . . . . -179.78(14) ?
C4 C5 C8 N1 . . . . -177.96(14) ?
C6 C5 C8 N1 . . . . 0.95(15) ?
C7 N1 C9 C12 . . . . 128.12(14) ?
C8 N1 C9 C12 . . . . -45.18(18) ?
C7 N1 C9 C10 . . . . -109.21(15) ?
C8 N1 C9 C10 . . . . 77.49(17) ?
N1 C9 C10 C11 . . . . -171.33(11) ?
C12 C9 C10 C11 . . . . -47.28(15) ?
C13 N2 C11 C10 . . . . -39.35(17) ?
C15 N2 C11 C10 . . . . 158.41(12) ?
C9 C10 C11 N2 . . . . 58.75(15) ?
N1 C9 C12 C13 . . . . 141.68(14) ?
C10 C9 C12 C13 . . . . 17.90(18) ?
N1 C9 C12 S1 . . . . -39.27(15) ?
C10 C9 C12 S1 . . . . -163.05(10) ?
C23 S1 C12 C13 . . . . 94.92(13) ?
C23 S1 C12 C9 . . . . -84.17(12) ?
C9 C12 C13 N2 . . . . 2.1(2) ?
S1 C12 C13 N2 . . . . -177.00(11) ?
C15 N2 C13 C12 . . . . 171.48(13) ?
C11 N2 C13 C12 . . . . 9.2(2) ?
C13 N2 C15 C20 . . . . 55.44(19) ?
C11 N2 C15 C20 . . . . -142.65(14) ?
C13 N2 C15 C16 . . . . -123.91(15) ?
C11 N2 C15 C16 . . . . 38.00(19) ?
C20 C15 C16 C17 . . . . -1.4(2) ?
N2 C15 C16 C17 . . . . 177.98(13) ?
C15 C16 C17 C18 . . . . 0.8(2) ?
C15 C16 C17 C22 . . . . -177.28(13) ?
C16 C17 C18 C19 . . . . 0.1(2) ?
C22 C17 C18 C19 . . . . 178.09(14) ?
C16 C17 C18 C21 . . . . 179.70(14) ?
C22 C17 C18 C21 . . . . -2.3(2) ?
C17 C18 C19 C20 . . . . -0.4(2) ?
C21 C18 C19 C20 . . . . -179.97(14) ?
C16 C15 C20 C19 . . . . 1.1(2) ?
N2 C15 C20 C19 . . . . -178.25(13) ?
C18 C19 C20 C15 . . . . -0.2(2) ?
C12 S1 C23 F2 . . . . -66.58(14) ?
C12 S1 C23 F1 . . . . 173.82(11) ?
C12 S1 C23 F3 . . . . 55.72(13) ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C9 H9 O1 2_566 1.00 2.60 3.4063(17) 137.8 ?
C10 H10A N2 2_666 0.99 2.66 3.5738(19) 153.6 ?
C11 H11A O2 2_666 0.99 2.46 3.3926(18) 157.7 ?
C11 H11B O1 2_566 0.99 2.32 3.2219(18) 151.8 ?
C20 H20 F1 2_656 0.95 2.51 3.2576(18) 135.8 ?

