# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 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_mo_scf3_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2487002'
_audit_update_record             
;
2025-09-10 deposited with the CCDC.	2026-01-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H13 F3 N2 O S'
_chemical_formula_sum            'C18 H13 F3 N2 O S'
_chemical_formula_weight         362.36

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'
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'
H H 0.0000 0.0000 '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                   18.4664(18)
_cell_length_b                   8.2112(10)
_cell_length_c                   23.118(3)
_cell_angle_alpha                90
_cell_angle_beta                 111.933(3)
_cell_angle_gamma                90
_cell_volume                     3251.6(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    179(2)
_cell_measurement_reflns_used    9925
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      28.03

_exptl_crystal_description       Needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_F_000             1488
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    0.239
_shelx_estimated_absorpt_T_min   0.949
_shelx_estimated_absorpt_T_max   0.963
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5516
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      179(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed tube'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_source_type              'Incoatech I\mS HB'
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON II CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'Photon II CPAD Area Detector'
_diffrn_detector_area_resol_mean 7.39
_diffrn_reflns_number            45447
_diffrn_reflns_av_unetI/netI     0.0627
_diffrn_reflns_av_R_equivalents  0.0867
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.427
_diffrn_reflns_theta_max         28.734
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8170
_reflns_number_gt                6358
_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       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL, Mercury 2020.20'
_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)+(0.0664P)²+3.4690P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'direct method'
_atom_sites_solution_secondary   'difference Fourier'
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8170
_refine_ls_number_parameters     451
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0576
_refine_ls_wR_factor_ref         0.1611
_refine_ls_wR_factor_gt          0.1428
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.001
_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
F1A F 0.70943(11) 0.1184(2) 0.47025(8) 0.0436(4) Uani 1 1 d . . . . .
O1 O 0.68051(9) 0.6386(2) 0.63029(7) 0.0251(4) Uani 1 1 d . . . . .
O1A O 0.79985(9) 0.1771(2) 0.69520(7) 0.0233(3) Uani 1 1 d . . . . .
N1 N 0.78597(10) 0.7359(2) 0.71108(8) 0.0177(4) Uani 1 1 d . . . . .
N1A N 0.66963(10) 0.2334(2) 0.65523(8) 0.0160(3) Uani 1 1 d . . . . .
C1 C 0.91234(12) 0.7354(3) 0.69726(11) 0.0212(4) Uani 1 1 d . . . . .
H1 H 0.948875 0.662846 0.686402 0.025 Uiso 1 1 calc R U . . .
C1A C 0.59952(12) 0.2105(3) 0.54112(10) 0.0179(4) Uani 1 1 d . . . . .
H1A H 0.591017 0.135015 0.505230 0.021 Uiso 1 1 calc R U . . .
F2 F 0.96385(12) 0.9932(2) 0.55345(10) 0.0561(5) Uani 1 1 d . . . . .
F2A F 0.76970(12) 0.3059(2) 0.44129(10) 0.0579(5) Uani 1 1 d . . . . .
N2 N 0.77447(11) 0.9094(2) 0.78910(8) 0.0204(4) Uani 1 1 d . . . . .
N2A N 0.60713(10) 0.3864(2) 0.71015(8) 0.0173(4) Uani 1 1 d . . . . .
C2 C 0.94983(12) 0.7824(3) 0.76516(11) 0.0220(4) Uani 1 1 d . . . . .
C2A C 0.52424(12) 0.2248(3) 0.55241(10) 0.0180(4) Uani 1 1 d . . . . .
F3 F 0.90943(13) 0.7970(3) 0.49184(8) 0.0633(6) Uani 1 1 d . . . . .
F3A F 0.64413(11) 0.3033(2) 0.40794(7) 0.0473(4) Uani 1 1 d . . . . .
C3 C 1.03102(13) 0.7832(3) 0.79658(12) 0.0260(5) Uani 1 1 d . . . . .
H3 H 1.063987 0.755401 0.774874 0.031 Uiso 1 1 calc R U . . .
C3A C 0.45147(12) 0.2007(3) 0.50483(10) 0.0209(4) Uani 1 1 d . . . . .
H3A H 0.448354 0.172824 0.464084 0.025 Uiso 1 1 calc R U . . .
C4 C 1.06338(14) 0.8242(3) 0.85905(13) 0.0321(6) Uani 1 1 d . . . . .
H4 H 1.118453 0.822143 0.880251 0.038 Uiso 1 1 calc R U . . .
C4A C 0.38374(13) 0.2173(3) 0.51696(11) 0.0240(5) Uani 1 1 d . . . . .
H4A H 0.334382 0.199942 0.484537 0.029 Uiso 1 1 calc R U . . .
C5 C 1.01601(15) 0.8683(3) 0.89104(12) 0.0322(6) Uani 1 1 d . . . . .
H5 H 1.038736 0.896947 0.933905 0.039 Uiso 1 1 calc R U . . .
C5A C 0.38773(13) 0.2592(3) 0.57618(11) 0.0239(5) Uani 1 1 d . . . . .
H5A H 0.341136 0.270069 0.584233 0.029 Uiso 1 1 calc R U . . .
C6 C 0.93545(14) 0.8708(3) 0.86044(11) 0.0270(5) Uani 1 1 d . . . . .
H6 H 0.903006 0.902158 0.882172 0.032 Uiso 1 1 calc R U . . .
C6A C 0.45978(12) 0.2853(3) 0.62382(10) 0.0205(4) Uani 1 1 d . . . . .
H6A H 0.462493 0.313992 0.664389 0.025 Uiso 1 1 calc R U . . .
C7 C 0.90228(13) 0.8268(3) 0.79759(11) 0.0220(4) Uani 1 1 d . . . . .
C7A C 0.52812(12) 0.2691(3) 0.61178(10) 0.0176(4) Uani 1 1 d . . . . .
C8 C 0.81649(12) 0.8264(3) 0.76557(10) 0.0185(4) Uani 1 1 d . . . . .
C8A C 0.60453(12) 0.2997(3) 0.66248(10) 0.0169(4) Uani 1 1 d . . . . .
C9 C 0.69399(13) 0.9055(3) 0.75769(10) 0.0204(4) Uani 1 1 d . . . . .
C9A C 0.67950(12) 0.4105(3) 0.75731(9) 0.0174(4) Uani 1 1 d . . . . .
C10 C 0.64704(14) 0.9984(3) 0.78141(11) 0.0253(5) Uani 1 1 d . . . . .
H10 H 0.670629 1.063159 0.817664 0.030 Uiso 1 1 calc R U . . .
C10A C 0.68446(13) 0.5104(3) 0.80829(10) 0.0205(4) Uani 1 1 d . . . . .
H10A H 0.638829 0.560353 0.809874 0.025 Uiso 1 1 calc R U . . .
C11 C 0.56720(15) 0.9951(3) 0.75210(12) 0.0298(5) Uani 1 1 d . . . . .
H11 H 0.536058 1.059996 0.767812 0.036 Uiso 1 1 calc R U . . .
C11A C 0.75581(13) 0.5354(3) 0.85585(10) 0.0238(5) Uani 1 1 d . . . . .
H11A H 0.759034 0.603951 0.889837 0.029 Uiso 1 1 calc R U . . .
C12 C 0.53101(14) 0.8978(3) 0.69947(12) 0.0302(5) Uani 1 1 d . . . . .
H12 H 0.475678 0.894388 0.680401 0.036 Uiso 1 1 calc R U . . .
C12A C 0.82348(13) 0.4612(3) 0.85468(11) 0.0257(5) Uani 1 1 d . . . . .
H12A H 0.872107 0.478590 0.887948 0.031 Uiso 1 1 calc R U . . .
C16 C 0.83820(13) 0.6414(3) 0.68848(11) 0.0217(4) Uani 1 1 d . . . . .
H16A H 0.810665 0.616083 0.643703 0.026 Uiso 1 1 calc R U . . .
H16B H 0.851842 0.537194 0.711541 0.026 Uiso 1 1 calc R U . . .
S1 S 0.84936(4) 0.84765(12) 0.57316(3) 0.0427(2) Uani 1 1 d . . . . .
S1A S 0.71727(3) 0.40531(7) 0.52277(3) 0.02453(14) Uani 1 1 d . . . . .
F1 F 0.98992(11) 0.7542(3) 0.58624(9) 0.0534(5) Uani 1 1 d . . . . .
C13 C 0.57616(13) 0.8063(3) 0.67524(11) 0.0242(5) Uani 1 1 d . . . . .
H13 H 0.551939 0.739950 0.639530 0.029 Uiso 1 1 calc R U . . .
C13A C 0.81963(12) 0.3630(3) 0.80539(10) 0.0223(4) Uani 1 1 d . . . . .
H13A H 0.865381 0.310977 0.804964 0.027 Uiso 1 1 calc R U . . .
C14 C 0.65783(12) 0.8122(3) 0.70376(10) 0.0195(4) Uani 1 1 d . . . . .
C14A C 0.74790(12) 0.3397(3) 0.75568(9) 0.0176(4) Uani 1 1 d . . . . .
C15 C 0.70608(12) 0.7213(3) 0.67777(10) 0.0191(4) Uani 1 1 d . . . . .
C15A C 0.74390(12) 0.2438(3) 0.70153(10) 0.0175(4) Uani 1 1 d . . . . .
C17 C 0.89695(14) 0.8885(3) 0.65658(11) 0.0253(5) Uani 1 1 d . . . . .
H17A H 0.947256 0.944124 0.664220 0.030 Uiso 1 1 calc R U . . .
H17B H 0.863741 0.963749 0.669362 0.030 Uiso 1 1 calc R U . . .
C16A C 0.66155(12) 0.1380(3) 0.59916(10) 0.0187(4) Uani 1 1 d . . . . .
H16C H 0.647196 0.024500 0.604651 0.022 Uiso 1 1 calc R U . . .
H16D H 0.712241 0.135656 0.593734 0.022 Uiso 1 1 calc R U . . .
C18 C 0.93160(16) 0.8478(4) 0.55073(12) 0.0347(6) Uani 1 1 d . . . . .
C17A C 0.62041(12) 0.3803(3) 0.52376(10) 0.0187(4) Uani 1 1 d . . . . .
H17C H 0.613963 0.460050 0.553589 0.022 Uiso 1 1 calc R U . . .
H17D H 0.582072 0.408630 0.481896 0.022 Uiso 1 1 calc R U . . .
C18A C 0.70961(16) 0.2775(3) 0.45819(13) 0.0334(6) Uani 1 1 d . . . . .


_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
F1A C18A 1.336(3) . ?
O1 C15 1.225(3) . ?
O1A C15A 1.226(3) . ?
N1 C8 1.388(3) . ?
N1 C15 1.391(3) . ?
N1 C16 1.477(3) . ?
N1A C8A 1.386(3) . ?
N1A C15A 1.392(3) . ?
N1A C16A 1.474(3) . ?
C1 C2 1.510(3) . ?
C1 C16 1.518(3) . ?
C1 C17 1.532(3) . ?
C1A C2A 1.512(3) . ?
C1A C16A 1.523(3) . ?
C1A C17A 1.539(3) . ?
F2 C18 1.325(3) . ?
F2A C18A 1.328(3) . ?
N2 C8 1.295(3) . ?
N2 C9 1.390(3) . ?
N2A C8A 1.298(3) . ?
N2A C9A 1.387(3) . ?
C2 C7 1.399(3) . ?
C2 C3 1.401(3) . ?
C2A C7A 1.395(3) . ?
C2A C3A 1.397(3) . ?
F3 C18 1.334(3) . ?
F3A C18A 1.344(3) . ?
C3 C4 1.383(4) . ?
C3A C4A 1.387(3) . ?
C4 C5 1.388(4) . ?
C4A C5A 1.387(3) . ?
C5 C6 1.389(3) . ?
C5A C6A 1.391(3) . ?
C6 C7 1.397(3) . ?
C6A C7A 1.397(3) . ?
C7 C8 1.477(3) . ?
C7A C8A 1.481(3) . ?
C9 C14 1.402(3) . ?
C9 C10 1.410(3) . ?
C9A C14A 1.403(3) . ?
C9A C10A 1.411(3) . ?
C10 C11 1.374(4) . ?
C10A C11A 1.380(3) . ?
C11 C12 1.400(4) . ?
C11A C12A 1.400(3) . ?
C12 C13 1.386(3) . ?
C12A C13A 1.376(3) . ?
S1 C18 1.779(3) . ?
S1 C17 1.827(3) . ?
S1A C18A 1.787(3) . ?
S1A C17A 1.809(2) . ?
F1 C18 1.328(3) . ?
C13 C14 1.403(3) . ?
C13A C14A 1.405(3) . ?
C14 C15 1.454(3) . ?
C14A C15A 1.457(3) . ?

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 N1 C15 122.39(18) . . ?
C8 N1 C16 120.33(17) . . ?
C15 N1 C16 117.15(17) . . ?
C8A N1A C15A 122.20(17) . . ?
C8A N1A C16A 120.52(17) . . ?
C15A N1A C16A 117.14(16) . . ?
C2 C1 C16 108.02(18) . . ?
C2 C1 C17 109.67(19) . . ?
C16 C1 C17 112.58(19) . . ?
C2A C1A C16A 108.41(17) . . ?
C2A C1A C17A 108.11(17) . . ?
C16A C1A C17A 113.86(17) . . ?
C8 N2 C9 117.38(19) . . ?
C8A N2A C9A 117.69(18) . . ?
C7 C2 C3 119.0(2) . . ?
C7 C2 C1 119.20(19) . . ?
C3 C2 C1 121.8(2) . . ?
C7A C2A C3A 119.49(19) . . ?
C7A C2A C1A 118.51(18) . . ?
C3A C2A C1A 121.96(19) . . ?
C4 C3 C2 120.3(2) . . ?
C4A C3A C2A 120.1(2) . . ?
C3 C4 C5 120.5(2) . . ?
C5A C4A C3A 120.3(2) . . ?
C4 C5 C6 120.1(2) . . ?
C4A C5A C6A 120.2(2) . . ?
C5 C6 C7 119.8(2) . . ?
C5A C6A C7A 119.7(2) . . ?
C6 C7 C2 120.4(2) . . ?
C6 C7 C8 119.6(2) . . ?
C2 C7 C8 120.1(2) . . ?
C2A C7A C6A 120.17(19) . . ?
C2A C7A C8A 120.42(18) . . ?
C6A C7A C8A 119.40(19) . . ?
N2 C8 N1 124.0(2) . . ?
N2 C8 C7 119.1(2) . . ?
N1 C8 C7 116.86(19) . . ?
N2A C8A N1A 124.03(19) . . ?
N2A C8A C7A 119.18(18) . . ?
N1A C8A C7A 116.80(18) . . ?
N2 C9 C14 122.59(19) . . ?
N2 C9 C10 118.5(2) . . ?
C14 C9 C10 118.9(2) . . ?
N2A C9A C14A 122.16(19) . . ?
N2A C9A C10A 118.83(19) . . ?
C14A C9A C10A 119.01(19) . . ?
C11 C10 C9 120.0(2) . . ?
C11A C10A C9A 119.8(2) . . ?
C10 C11 C12 121.1(2) . . ?
C10A C11A C12A 120.9(2) . . ?
C13 C12 C11 119.8(2) . . ?
C13A C12A C11A 120.1(2) . . ?
N1 C16 C1 111.17(18) . . ?
C18 S1 C17 100.44(12) . . ?
C18A S1A C17A 100.00(11) . . ?
C12 C13 C14 119.6(2) . . ?
C12A C13A C14A 119.9(2) . . ?
C9 C14 C13 120.5(2) . . ?
C9 C14 C15 119.11(19) . . ?
C13 C14 C15 120.3(2) . . ?
C9A C14A C13A 120.3(2) . . ?
C9A C14A C15A 119.30(19) . . ?
C13A C14A C15A 120.38(19) . . ?
O1 C15 N1 121.19(19) . . ?
O1 C15 C14 124.4(2) . . ?
N1 C15 C14 114.44(19) . . ?
O1A C15A N1A 120.87(19) . . ?
O1A C15A C14A 124.73(19) . . ?
N1A C15A C14A 114.40(17) . . ?
C1 C17 S1 113.77(17) . . ?
N1A C16A C1A 111.27(17) . . ?
F2 C18 F1 104.2(2) . . ?
F2 C18 F3 107.0(2) . . ?
F1 C18 F3 108.6(2) . . ?
F2 C18 S1 113.9(2) . . ?
F1 C18 S1 113.75(19) . . ?
F3 C18 S1 109.1(2) . . ?
C1A C17A S1A 116.84(15) . . ?
F2A C18A F1A 107.5(2) . . ?
F2A C18A F3A 107.4(2) . . ?
F1A C18A F3A 105.2(2) . . ?
F2A C18A S1A 109.2(2) . . ?
F1A C18A S1A 113.94(18) . . ?
F3A C18A S1A 113.24(19) . . ?

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
C16 C1 C2 C7 -37.1(3) . . . . ?
C17 C1 C2 C7 85.9(2) . . . . ?
C16 C1 C2 C3 143.1(2) . . . . ?
C17 C1 C2 C3 -93.9(3) . . . . ?
C16A C1A C2A C7A 37.6(3) . . . . ?
C17A C1A C2A C7A -86.3(2) . . . . ?
C16A C1A C2A C3A -144.7(2) . . . . ?
C17A C1A C2A C3A 91.4(2) . . . . ?
C7 C2 C3 C4 1.3(4) . . . . ?
C1 C2 C3 C4 -178.9(2) . . . . ?
C7A C2A C3A C4A -1.4(3) . . . . ?
C1A C2A C3A C4A -179.1(2) . . . . ?
C2 C3 C4 C5 -1.4(4) . . . . ?
C2A C3A C4A C5A 0.5(3) . . . . ?
C3 C4 C5 C6 0.3(4) . . . . ?
C3A C4A C5A C6A 0.2(4) . . . . ?
C4 C5 C6 C7 0.7(4) . . . . ?
C4A C5A C6A C7A 0.0(3) . . . . ?
C5 C6 C7 C2 -0.8(4) . . . . ?
C5 C6 C7 C8 178.8(2) . . . . ?
C3 C2 C7 C6 -0.2(3) . . . . ?
C1 C2 C7 C6 180.0(2) . . . . ?
C3 C2 C7 C8 -179.8(2) . . . . ?
C1 C2 C7 C8 0.4(3) . . . . ?
C3A C2A C7A C6A 1.5(3) . . . . ?
C1A C2A C7A C6A 179.30(19) . . . . ?
C3A C2A C7A C8A -178.32(19) . . . . ?
C1A C2A C7A C8A -0.5(3) . . . . ?
C5A C6A C7A C2A -0.8(3) . . . . ?
C5A C6A C7A C8A 179.0(2) . . . . ?
C9 N2 C8 N1 0.5(3) . . . . ?
C9 N2 C8 C7 -179.82(19) . . . . ?
C15 N1 C8 N2 -2.6(3) . . . . ?
C16 N1 C8 N2 -178.4(2) . . . . ?
C15 N1 C8 C7 177.76(19) . . . . ?
C16 N1 C8 C7 1.9(3) . . . . ?
C6 C7 C8 N2 19.9(3) . . . . ?
C2 C7 C8 N2 -160.5(2) . . . . ?
C6 C7 C8 N1 -160.4(2) . . . . ?
C2 C7 C8 N1 19.2(3) . . . . ?
C9A N2A C8A N1A -1.6(3) . . . . ?
C9A N2A C8A C7A 178.95(18) . . . . ?
C15A N1A C8A N2A 5.2(3) . . . . ?
C16A N1A C8A N2A -179.3(2) . . . . ?
C15A N1A C8A C7A -175.36(18) . . . . ?
C16A N1A C8A C7A 0.2(3) . . . . ?
C2A C7A C8A N2A 159.1(2) . . . . ?
C6A C7A C8A N2A -20.8(3) . . . . ?
C2A C7A C8A N1A -20.4(3) . . . . ?
C6A C7A C8A N1A 159.8(2) . . . . ?
C8 N2 C9 C14 2.2(3) . . . . ?
C8 N2 C9 C10 -178.3(2) . . . . ?
C8A N2A C9A C14A -2.4(3) . . . . ?
C8A N2A C9A C10A 177.1(2) . . . . ?
N2 C9 C10 C11 -178.9(2) . . . . ?
C14 C9 C10 C11 0.6(3) . . . . ?
N2A C9A C10A C11A 179.7(2) . . . . ?
C14A C9A C10A C11A -0.8(3) . . . . ?
C9 C10 C11 C12 1.5(4) . . . . ?
C9A C10A C11A C12A -0.8(3) . . . . ?
C10 C11 C12 C13 -1.8(4) . . . . ?
C10A C11A C12A C13A 0.6(4) . . . . ?
C8 N1 C16 C1 -40.0(3) . . . . ?
C15 N1 C16 C1 143.9(2) . . . . ?
C2 C1 C16 N1 55.1(2) . . . . ?
C17 C1 C16 N1 -66.1(2) . . . . ?
C11 C12 C13 C14 0.0(4) . . . . ?
C11A C12A C13A C14A 1.2(4) . . . . ?
N2 C9 C14 C13 177.1(2) . . . . ?
C10 C9 C14 C13 -2.4(3) . . . . ?
N2 C9 C14 C15 -2.8(3) . . . . ?
C10 C9 C14 C15 177.7(2) . . . . ?
C12 C13 C14 C9 2.1(3) . . . . ?
C12 C13 C14 C15 -178.0(2) . . . . ?
N2A C9A C14A C13A -177.9(2) . . . . ?
C10A C9A C14A C13A 2.6(3) . . . . ?
N2A C9A C14A C15A 2.9(3) . . . . ?
C10A C9A C14A C15A -176.59(19) . . . . ?
C12A C13A C14A C9A -2.8(3) . . . . ?
C12A C13A C14A C15A 176.4(2) . . . . ?
C8 N1 C15 O1 -178.9(2) . . . . ?
C16 N1 C15 O1 -2.9(3) . . . . ?
C8 N1 C15 C14 1.8(3) . . . . ?
C16 N1 C15 C14 177.73(18) . . . . ?
C9 C14 C15 O1 -178.6(2) . . . . ?
C13 C14 C15 O1 1.5(3) . . . . ?
C9 C14 C15 N1 0.8(3) . . . . ?
C13 C14 C15 N1 -179.10(19) . . . . ?
C8A N1A C15A O1A 176.3(2) . . . . ?
C16A N1A C15A O1A 0.6(3) . . . . ?
C8A N1A C15A C14A -4.3(3) . . . . ?
C16A N1A C15A C14A -179.96(18) . . . . ?
C9A C14A C15A O1A 179.9(2) . . . . ?
C13A C14A C15A O1A 0.7(3) . . . . ?
C9A C14A C15A N1A 0.4(3) . . . . ?
C13A C14A C15A N1A -178.73(19) . . . . ?
C2 C1 C17 S1 -178.63(15) . . . . ?
C16 C1 C17 S1 -58.3(2) . . . . ?
C18 S1 C17 C1 -97.91(18) . . . . ?
C8A N1A C16A C1A 38.0(3) . . . . ?
C15A N1A C16A C1A -146.19(18) . . . . ?
C2A C1A C16A N1A -54.8(2) . . . . ?
C17A C1A C16A N1A 65.6(2) . . . . ?
C17 S1 C18 F2 -69.2(2) . . . . ?
C17 S1 C18 F1 50.0(2) . . . . ?
C17 S1 C18 F3 171.4(2) . . . . ?
C2A C1A C17A S1A 168.25(14) . . . . ?
C16A C1A C17A S1A 47.7(2) . . . . ?
C18A S1A C17A C1A 67.10(18) . . . . ?
C17A S1A C18A F2A 166.86(19) . . . . ?
C17A S1A C18A F1A -73.0(2) . . . . ?
C17A S1A C18A F3A 47.3(2) . . . . ?

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
_geom_hbond_publ_flag
C1A H1A F1A 1.00 2.60 3.140(3) 113.6 . yes
C10 H10 F3A 0.95 2.56 3.366(3) 142.6 4_576 yes
C17 H17B O1A 0.99 2.31 3.290(3) 169.3 1_565 yes
C17A H17C O1 0.99 2.27 3.123(3) 143.0 . yes

_refine_diff_density_max         0.572
_refine_diff_density_min         -0.701
_refine_diff_density_rms         0.078

