# Electronic Supplementary Material (ESI) for Chemical Communications.
# 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. 
# 
#######################################################################

data_KVy0363_10_A_0ma
_database_code_depnum_ccdc_archive 'CCDC 2084645'
loop_
_audit_author_name
_audit_author_address
'Maja Morawiak'
;Institute of Organic Chemistry Polish Academy of Science
Poland
;
_audit_update_record             
;
2021-05-19 deposited with the CCDC.	2021-07-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C23 H18 F3 N O4 S'
_chemical_formula_sum            'C23 H18 F3 N O4 S'
_chemical_formula_weight         461.44

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'
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'
F F 0.0727 0.0534 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   20.3851(10)
_cell_length_b                   12.4673(5)
_cell_length_c                   8.0484(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.394(3)
_cell_angle_gamma                90
_cell_volume                     2043.69(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1758
_cell_measurement_theta_min      4.16
_cell_measurement_theta_max      66.56

_exptl_crystal_description       plate
_exptl_crystal_colour            violet-brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_F_000             952
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.251
_exptl_crystal_size_mid          0.245
_exptl_crystal_size_min          0.118
_exptl_absorpt_coefficient_mu    1.944
_shelx_estimated_absorpt_T_min   0.641
_shelx_estimated_absorpt_T_max   0.803
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.6410
_exptl_absorpt_correction_T_max  0.8030
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23160
_diffrn_reflns_av_unetI/netI     0.0917
_diffrn_reflns_av_R_equivalents  0.1400
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         4.157
_diffrn_reflns_theta_max         66.564
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.965
_reflns_number_total             3564
_reflns_number_gt                1758
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0650P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3564
_refine_ls_number_parameters     292
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1516
_refine_ls_R_factor_gt           0.0673
_refine_ls_wR_factor_ref         0.1728
_refine_ls_wR_factor_gt          0.1486
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.61929(6) 0.43047(9) 0.57775(18) 0.0640(4) Uani 1 1 d . . . . .
F1 F 0.82684(18) 0.5813(4) 0.4246(4) 0.172(2) Uani 1 1 d . . . . .
F2 F 0.8845(3) 0.4485(3) 0.4739(5) 0.168(2) Uani 1 1 d . . . . .
F3 F 0.92882(17) 0.5904(3) 0.4355(4) 0.1310(15) Uani 1 1 d . . . . .
O1 O 0.59614(18) 0.4081(2) 0.4120(5) 0.1000(13) Uani 1 1 d . . . . .
O2 O 0.57338(16) 0.4144(2) 0.7056(5) 0.0898(12) Uani 1 1 d . . . . .
O3 O 0.72379(17) 0.0717(3) 0.6444(5) 0.1099(15) Uani 1 1 d . . . . .
O4 O 0.99333(17) 0.6709(3) 1.0176(4) 0.0855(11) Uani 1 1 d . . . . .
N1 N 0.57512(17) 0.8264(3) 0.5138(5) 0.0689(12) Uani 1 1 d . . . . .
C1 C 0.6482(2) 0.5629(3) 0.5933(6) 0.0551(12) Uani 1 1 d . . . . .
C2 C 0.6035(2) 0.6394(3) 0.5453(6) 0.0595(13) Uani 1 1 d . . . . .
H2 H 0.5628 0.6187 0.4998 0.071 Uiso 1 1 calc R U . . .
C3 C 0.6183(2) 0.7504(3) 0.5635(6) 0.0587(12) Uani 1 1 d . . . . .
C4 C 0.6801(2) 0.7755(3) 0.6374(6) 0.0615(13) Uani 1 1 d . . . . .
H4 H 0.6909 0.8470 0.6568 0.074 Uiso 1 1 calc R U . . .
C5 C 0.7244(2) 0.6981(3) 0.6811(6) 0.0612(13) Uani 1 1 d . . . . .
H5 H 0.7653 0.7187 0.7259 0.073 Uiso 1 1 calc R U . . .
C6 C 0.7110(2) 0.5874(3) 0.6614(5) 0.0535(12) Uani 1 1 d . . . . .
C7 C 0.7595(2) 0.5074(3) 0.7072(5) 0.0536(11) Uani 1 1 d . . . . .
C8 C 0.7485(2) 0.3979(3) 0.6926(6) 0.0569(12) Uani 1 1 d . . . . .
C9 C 0.7983(2) 0.3224(3) 0.7432(6) 0.0684(14) Uani 1 1 d . . . . .
H9 H 0.8379 0.3485 0.7879 0.082 Uiso 1 1 calc R U . . .
C10 C 0.7905(2) 0.2157(4) 0.7292(6) 0.0722(15) Uani 1 1 d . . . . .
H10 H 0.8248 0.1709 0.7649 0.087 Uiso 1 1 calc R U . . .
C11 C 0.7315(2) 0.1692(4) 0.6612(7) 0.0739(15) Uani 1 1 d . . . . .
C12 C 0.6798(2) 0.2450(3) 0.6099(6) 0.0729(15) Uani 1 1 d . . . . .
H12 H 0.6403 0.2192 0.5635 0.087 Uiso 1 1 calc R U . . .
C13 C 0.6884(2) 0.3511(3) 0.6286(6) 0.0561(12) Uani 1 1 d . . . . .
C14 C 0.8236(2) 0.5479(3) 0.7815(6) 0.0519(11) Uani 1 1 d . . . . .
C15 C 0.8785(2) 0.5700(3) 0.6911(6) 0.0563(11) Uani 1 1 d . . . . .
C16 C 0.9356(2) 0.6096(3) 0.7652(6) 0.0620(13) Uani 1 1 d . . . . .
H16 H 0.9718 0.6227 0.7015 0.074 Uiso 1 1 calc R U . . .
C17 C 0.9390(2) 0.6294(4) 0.9306(6) 0.0605(13) Uani 1 1 d . . . . .
C18 C 0.8858(2) 0.6089(4) 1.0241(6) 0.0714(14) Uani 1 1 d . . . . .
H18 H 0.8880 0.6228 1.1377 0.086 Uiso 1 1 calc R U . . .
C19 C 0.8292(2) 0.5677(4) 0.9507(6) 0.0670(14) Uani 1 1 d . . . . .
H19 H 0.7938 0.5528 1.0162 0.080 Uiso 1 1 calc R U . . .
C20 C 0.8784(3) 0.5506(5) 0.5093(7) 0.0776(16) Uani 1 1 d . . . . .
C21 C 1.0478(3) 0.6962(5) 0.9238(7) 0.099(2) Uani 1 1 d . . . . .
H21A H 1.0654 0.6316 0.8783 0.149 Uiso 1 1 calc R U . . .
H21B H 1.0808 0.7304 0.9940 0.149 Uiso 1 1 calc R U . . .
H21C H 1.0344 0.7438 0.8350 0.149 Uiso 1 1 calc R U . . .
C22 C 0.5884(2) 0.9385(3) 0.5493(7) 0.0912(18) Uani 1 1 d . . . . .
H22A H 0.5823 0.9523 0.6649 0.137 Uiso 1 1 calc R U . . .
H22B H 0.5589 0.9824 0.4828 0.137 Uiso 1 1 calc R U . . .
H22C H 0.6329 0.9548 0.5236 0.137 Uiso 1 1 calc R U . . .
C23 C 0.5127(2) 0.8010(4) 0.4337(7) 0.0840(17) Uani 1 1 d . . . . .
H23A H 0.5181 0.7434 0.3563 0.126 Uiso 1 1 calc R U . . .
H23B H 0.4959 0.8630 0.3754 0.126 Uiso 1 1 calc R U . . .
H23C H 0.4825 0.7797 0.5159 0.126 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 O1 1.424(3) . ?
S1 O2 1.434(3) . ?
S1 C1 1.755(4) . ?
S1 C13 1.756(4) . ?
F1 C20 1.288(6) . ?
F2 C20 1.312(6) . ?
F3 C20 1.305(5) . ?
O3 C11 1.232(5) . ?
O4 C17 1.385(5) . ?
O4 C21 1.404(5) . ?
N1 C3 1.343(5) . ?
N1 C23 1.437(5) . ?
N1 C22 1.449(5) . ?
C1 C2 1.364(5) . ?
C1 C6 1.406(5) . ?
C2 C3 1.422(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.405(6) . ?
C4 C5 1.359(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.414(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.440(5) . ?
C7 C8 1.388(5) . ?
C7 C14 1.502(5) . ?
C8 C9 1.430(5) . ?
C8 C13 1.434(5) . ?
C9 C10 1.344(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.424(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.463(6) . ?
C12 C13 1.342(5) . ?
C12 H12 0.9300 . ?
C14 C15 1.388(6) . ?
C14 C19 1.384(6) . ?
C15 C16 1.377(6) . ?
C15 C20 1.483(7) . ?
C16 C17 1.353(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.370(6) . ?
C18 C19 1.373(6) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 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
O1 S1 O2 116.4(2) . . ?
O1 S1 C1 110.4(2) . . ?
O2 S1 C1 107.9(2) . . ?
O1 S1 C13 109.9(2) . . ?
O2 S1 C13 107.2(2) . . ?
C1 S1 C13 104.5(2) . . ?
C17 O4 C21 116.5(4) . . ?
C3 N1 C23 122.4(4) . . ?
C3 N1 C22 120.4(4) . . ?
C23 N1 C22 117.1(4) . . ?
C2 C1 C6 123.0(4) . . ?
C2 C1 S1 114.8(3) . . ?
C6 C1 S1 122.0(3) . . ?
C1 C2 C3 121.0(4) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 H2 119.5 . . ?
N1 C3 C4 122.3(4) . . ?
N1 C3 C2 121.5(4) . . ?
C4 C3 C2 116.2(4) . . ?
C5 C4 C3 121.8(4) . . ?
C5 C4 H4 119.1 . . ?
C3 C4 H4 119.1 . . ?
C4 C5 C6 122.7(4) . . ?
C4 C5 H5 118.7 . . ?
C6 C5 H5 118.7 . . ?
C1 C6 C5 115.1(4) . . ?
C1 C6 C7 123.6(4) . . ?
C5 C6 C7 121.3(4) . . ?
C8 C7 C6 123.6(4) . . ?
C8 C7 C14 119.9(4) . . ?
C6 C7 C14 116.4(3) . . ?
C7 C8 C9 120.9(4) . . ?
C7 C8 C13 124.2(4) . . ?
C9 C8 C13 114.8(4) . . ?
C10 C9 C8 123.2(4) . . ?
C10 C9 H9 118.4 . . ?
C8 C9 H9 118.4 . . ?
C9 C10 C11 122.0(4) . . ?
C9 C10 H10 119.0 . . ?
C11 C10 H10 119.0 . . ?
O3 C11 C10 123.1(5) . . ?
O3 C11 C12 121.2(5) . . ?
C10 C11 C12 115.7(4) . . ?
C13 C12 C11 121.0(5) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C12 C13 C8 123.2(4) . . ?
C12 C13 S1 115.4(3) . . ?
C8 C13 S1 121.3(3) . . ?
C15 C14 C19 116.4(4) . . ?
C15 C14 C7 124.5(4) . . ?
C19 C14 C7 119.1(4) . . ?
C14 C15 C16 122.0(5) . . ?
C14 C15 C20 121.2(4) . . ?
C16 C15 C20 116.8(5) . . ?
C17 C16 C15 119.9(5) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 119.8(4) . . ?
C16 C17 O4 124.9(4) . . ?
C18 C17 O4 115.3(5) . . ?
C17 C18 C19 120.3(5) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C18 C19 C14 121.6(5) . . ?
C18 C19 H19 119.2 . . ?
C14 C19 H19 119.2 . . ?
F1 C20 F2 104.8(5) . . ?
F1 C20 F3 106.7(5) . . ?
F2 C20 F3 100.8(5) . . ?
F1 C20 C15 116.2(5) . . ?
F2 C20 C15 112.1(5) . . ?
F3 C20 C15 114.7(4) . . ?
O4 C21 H21A 109.5 . . ?
O4 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O4 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N1 C22 H22A 109.5 . . ?
N1 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N1 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N1 C23 H23A 109.5 . . ?
N1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 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
O1 S1 C1 C2 56.8(4) . . . . ?
O2 S1 C1 C2 -71.4(4) . . . . ?
C13 S1 C1 C2 174.8(4) . . . . ?
O1 S1 C1 C6 -127.5(4) . . . . ?
O2 S1 C1 C6 104.3(4) . . . . ?
C13 S1 C1 C6 -9.5(4) . . . . ?
C6 C1 C2 C3 -0.7(7) . . . . ?
S1 C1 C2 C3 175.0(3) . . . . ?
C23 N1 C3 C4 178.1(5) . . . . ?
C22 N1 C3 C4 -5.9(8) . . . . ?
C23 N1 C3 C2 -2.5(8) . . . . ?
C22 N1 C3 C2 173.5(4) . . . . ?
C1 C2 C3 N1 178.8(4) . . . . ?
C1 C2 C3 C4 -1.8(7) . . . . ?
N1 C3 C4 C5 -177.3(5) . . . . ?
C2 C3 C4 C5 3.2(8) . . . . ?
C3 C4 C5 C6 -2.3(8) . . . . ?
C2 C1 C6 C5 1.6(7) . . . . ?
S1 C1 C6 C5 -173.7(3) . . . . ?
C2 C1 C6 C7 -177.7(4) . . . . ?
S1 C1 C6 C7 6.9(7) . . . . ?
C4 C5 C6 C1 -0.1(7) . . . . ?
C4 C5 C6 C7 179.2(4) . . . . ?
C1 C6 C7 C8 -1.6(7) . . . . ?
C5 C6 C7 C8 179.1(4) . . . . ?
C1 C6 C7 C14 -178.8(4) . . . . ?
C5 C6 C7 C14 1.9(6) . . . . ?
C6 C7 C8 C9 -178.8(4) . . . . ?
C14 C7 C8 C9 -1.7(7) . . . . ?
C6 C7 C8 C13 0.8(7) . . . . ?
C14 C7 C8 C13 177.9(4) . . . . ?
C7 C8 C9 C10 -178.9(5) . . . . ?
C13 C8 C9 C10 1.4(7) . . . . ?
C8 C9 C10 C11 0.3(8) . . . . ?
C9 C10 C11 O3 178.6(5) . . . . ?
C9 C10 C11 C12 -0.8(8) . . . . ?
O3 C11 C12 C13 179.9(5) . . . . ?
C10 C11 C12 C13 -0.7(7) . . . . ?
C11 C12 C13 C8 2.6(8) . . . . ?
C11 C12 C13 S1 -174.7(4) . . . . ?
C7 C8 C13 C12 177.5(4) . . . . ?
C9 C8 C13 C12 -2.9(7) . . . . ?
C7 C8 C13 S1 -5.4(7) . . . . ?
C9 C8 C13 S1 174.3(3) . . . . ?
O1 S1 C13 C12 -55.6(4) . . . . ?
O2 S1 C13 C12 71.7(4) . . . . ?
C1 S1 C13 C12 -173.9(4) . . . . ?
O1 S1 C13 C8 127.1(4) . . . . ?
O2 S1 C13 C8 -105.6(4) . . . . ?
C1 S1 C13 C8 8.7(4) . . . . ?
C8 C7 C14 C15 89.9(5) . . . . ?
C6 C7 C14 C15 -92.8(5) . . . . ?
C8 C7 C14 C19 -91.7(5) . . . . ?
C6 C7 C14 C19 85.6(5) . . . . ?
C19 C14 C15 C16 -0.1(6) . . . . ?
C7 C14 C15 C16 178.3(4) . . . . ?
C19 C14 C15 C20 179.2(4) . . . . ?
C7 C14 C15 C20 -2.3(7) . . . . ?
C14 C15 C16 C17 -0.8(7) . . . . ?
C20 C15 C16 C17 179.8(4) . . . . ?
C15 C16 C17 C18 0.7(7) . . . . ?
C15 C16 C17 O4 -178.8(4) . . . . ?
C21 O4 C17 C16 1.7(7) . . . . ?
C21 O4 C17 C18 -177.9(4) . . . . ?
C16 C17 C18 C19 0.4(7) . . . . ?
O4 C17 C18 C19 180.0(4) . . . . ?
C17 C18 C19 C14 -1.4(7) . . . . ?
C15 C14 C19 C18 1.2(7) . . . . ?
C7 C14 C19 C18 -177.3(4) . . . . ?
C14 C15 C20 F1 44.2(7) . . . . ?
C16 C15 C20 F1 -136.5(5) . . . . ?
C14 C15 C20 F2 -76.3(6) . . . . ?
C16 C15 C20 F2 103.1(6) . . . . ?
C14 C15 C20 F3 169.5(5) . . . . ?
C16 C15 C20 F3 -11.1(7) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C22 H22C O3 0.96 2.52 3.284(6) 136.5 1_565
C22 H22B O2 0.96 2.60 3.323(7) 132.0 4_575
C22 H22A O1 0.96 2.65 3.488(6) 146.3 4_576
C18 H18 F3 0.93 2.54 3.398(6) 154.1 1_556
C10 H10 F2 0.93 2.52 3.380(6) 153.7 4_566
C22 H22C O3 0.96 2.52 3.284(6) 136.5 1_565
C22 H22B O2 0.96 2.60 3.323(7) 132.0 4_575
C22 H22A O1 0.96 2.65 3.488(6) 146.3 4_576
C18 H18 F3 0.93 2.54 3.398(6) 154.1 1_556
C10 H10 F2 0.93 2.52 3.380(6) 153.7 4_566
C22 H22C O3 0.96 2.52 3.284(6) 136.5 1_565
C22 H22B O2 0.96 2.60 3.323(7) 132.0 4_575
C22 H22A O1 0.96 2.65 3.488(6) 146.3 4_576
C18 H18 F3 0.93 2.54 3.398(6) 154.1 1_556
C10 H10 F2 0.93 2.52 3.380(6) 153.7 4_566
C22 H22C O3 0.96 2.52 3.284(6) 136.5 1_565
C22 H22B O2 0.96 2.60 3.323(7) 132.0 4_575
C22 H22A O1 0.96 2.65 3.488(6) 146.3 4_576
C18 H18 F3 0.93 2.54 3.398(6) 154.1 1_556
C10 H10 F2 0.93 2.52 3.380(6) 153.7 4_566
C22 H22C O3 0.96 2.52 3.284(6) 136.5 1_565
C22 H22B O2 0.96 2.60 3.323(7) 132.0 4_575
C22 H22A O1 0.96 2.65 3.488(6) 146.3 4_576
C18 H18 F3 0.93 2.54 3.398(6) 154.1 1_556
C10 H10 F2 0.93 2.52 3.380(6) 153.7 4_566
C22 H22C O3 0.96 2.52 3.284(6) 136.5 1_565
C22 H22B O2 0.96 2.60 3.323(7) 132.0 4_575
C22 H22A O1 0.96 2.65 3.488(6) 146.3 4_576
C18 H18 F3 0.93 2.54 3.398(6) 154.1 1_556
C10 H10 F2 0.93 2.52 3.380(6) 153.7 4_566
C22 H22C O3 0.96 2.52 3.284(6) 136.5 1_565
C22 H22B O2 0.96 2.60 3.323(7) 132.0 4_575
C22 H22A O1 0.96 2.65 3.488(6) 146.3 4_576
C18 H18 F3 0.93 2.54 3.398(6) 154.1 1_556
C10 H10 F2 0.93 2.52 3.380(6) 153.7 4_566
C22 H22C O3 0.96 2.52 3.284(6) 136.5 1_565
C22 H22B O2 0.96 2.60 3.323(7) 132.0 4_575
C22 H22A O1 0.96 2.65 3.488(6) 146.3 4_576
C18 H18 F3 0.93 2.54 3.398(6) 154.1 1_556
C10 H10 F2 0.93 2.52 3.380(6) 153.7 4_566
C22 H22C O3 0.96 2.52 3.284(6) 136.5 1_565
C22 H22B O2 0.96 2.60 3.323(7) 132.0 4_575
C22 H22A O1 0.96 2.65 3.488(6) 146.3 4_576
C18 H18 F3 0.93 2.54 3.398(6) 154.1 1_556
C10 H10 F2 0.93 2.52 3.380(6) 153.7 4_566
C22 H22C O3 0.96 2.52 3.284(6) 136.5 1_565
C22 H22B O2 0.96 2.60 3.323(7) 132.0 4_575
C22 H22A O1 0.96 2.65 3.488(6) 146.3 4_576
C18 H18 F3 0.93 2.54 3.398(6) 154.1 1_556
C10 H10 F2 0.93 2.52 3.380(6) 153.7 4_566
C22 H22C O3 0.96 2.52 3.284(6) 136.5 1_565
C22 H22B O2 0.96 2.60 3.323(7) 132.0 4_575
C22 H22A O1 0.96 2.65 3.488(6) 146.3 4_576
C18 H18 F3 0.93 2.54 3.398(6) 154.1 1_556
C10 H10 F2 0.93 2.52 3.380(6) 153.7 4_566
C10 H10 F2 0.93 2.52 3.380(6) 153.7 4_566
C18 H18 F3 0.93 2.54 3.398(6) 154.1 1_556
C22 H22A O1 0.96 2.65 3.488(6) 146.3 4_576
C22 H22B O2 0.96 2.60 3.323(7) 132.0 4_575
C22 H22C O3 0.96 2.52 3.284(6) 136.5 1_565
C10 H10 F2 0.93 2.52 3.380(6) 153.7 4_566
C18 H18 F3 0.93 2.54 3.398(6) 154.1 1_556
C22 H22A O1 0.96 2.65 3.488(6) 146.3 4_576
C22 H22B O2 0.96 2.60 3.323(7) 132.0 4_575
C22 H22C O3 0.96 2.52 3.284(6) 136.5 1_565
C10 H10 F2 0.93 2.52 3.380(6) 153.7 4_566
C18 H18 F3 0.93 2.54 3.398(6) 154.1 1_556
C22 H22A O1 0.96 2.65 3.488(6) 146.3 4_576
C22 H22B O2 0.96 2.60 3.323(7) 132.0 4_575
C22 H22C O3 0.96 2.52 3.284(6) 136.5 1_565
C10 H10 F2 0.93 2.52 3.380(6) 153.7 4_566
C18 H18 F3 0.93 2.54 3.398(6) 154.1 1_556
C22 H22A O1 0.96 2.65 3.488(6) 146.3 4_576
C22 H22B O2 0.96 2.60 3.323(7) 132.0 4_575
C22 H22C O3 0.96 2.52 3.284(6) 136.5 1_565
C10 H10 F2 0.93 2.52 3.380(6) 153.7 4_566
C18 H18 F3 0.93 2.54 3.398(6) 154.1 1_556
C22 H22A O1 0.96 2.65 3.488(6) 146.3 4_576
C22 H22B O2 0.96 2.60 3.323(7) 132.0 4_575
C22 H22C O3 0.96 2.52 3.284(6) 136.5 1_565
C10 H10 F2 0.93 2.52 3.380(6) 153.7 4_566
C18 H18 F3 0.93 2.54 3.398(6) 154.1 1_556
C22 H22A O1 0.96 2.65 3.488(6) 146.3 4_576
C22 H22B O2 0.96 2.60 3.323(7) 132.0 4_575
C22 H22C O3 0.96 2.52 3.284(6) 136.5 1_565
C10 H10 F2 0.93 2.52 3.380(6) 153.7 4_566
C18 H18 F3 0.93 2.54 3.398(6) 154.1 1_556
C22 H22A O1 0.96 2.65 3.488(6) 146.3 4_576
C22 H22B O2 0.96 2.60 3.323(7) 132.0 4_575
C22 H22C O3 0.96 2.52 3.284(6) 136.5 1_565
C10 H10 F2 0.93 2.52 3.380(6) 153.7 4_566
C18 H18 F3 0.93 2.54 3.398(6) 154.1 1_556
C22 H22A O1 0.96 2.65 3.488(6) 146.3 4_576
C22 H22B O2 0.96 2.60 3.323(7) 132.0 4_575
C22 H22C O3 0.96 2.52 3.284(6) 136.5 1_565
C10 H10 F2 0.93 2.52 3.380(6) 153.7 4_566
C18 H18 F3 0.93 2.54 3.398(6) 154.1 1_556
C22 H22A O1 0.96 2.65 3.488(6) 146.3 4_576
C22 H22B O2 0.96 2.60 3.323(7) 132.0 4_575
C22 H22C O3 0.96 2.52 3.284(6) 136.5 1_565

_refine_diff_density_max         0.360
_refine_diff_density_min         -0.260
_refine_diff_density_rms         0.051

_shelxl_version_number           2014-3

