# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 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_AM089
_audit_block_doi                 10.5517/ccdc.csd.cc2bv0rz
_database_code_depnum_ccdc_archive 'CCDC 2169961'
loop_
_audit_author_name
_audit_author_address
'Manuela Weber'
;Freie Universitaet Berlin, Institut fuer Chemie und Biochemie,  Anorganische Chemie
Germany
;
_audit_update_record             
;
2022-05-02 deposited with the CCDC.	2023-04-02 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         ?
_chemical_formula_sum            'C14 H15 F3 N2 O4 S'
_chemical_formula_weight         364.34

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   25.7587(4)
_cell_length_b                   7.70740(10)
_cell_length_c                   16.1440(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.5083(6)
_cell_angle_gamma                90
_cell_volume                     3202.04(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9907
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      26.40
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_F_000             1504
_exptl_transmission_factor_min   0.8061
_exptl_transmission_factor_max   0.9281
_exptl_crystal_size_max          0.850
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    0.256
_shelx_estimated_absorpt_T_min   0.812
_shelx_estimated_absorpt_T_max   0.960
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker Photon CMOS Detector, D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11352
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.526
_diffrn_reflns_theta_max         26.397
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             3262
_reflns_number_gt                2984
_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 APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0338P)²+7.4128P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0031(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3262
_refine_ls_number_parameters     221
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0357
_refine_ls_wR_factor_ref         0.0912
_refine_ls_wR_factor_gt          0.0890
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.002
_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
O1 O 0.60866(5) 0.70309(16) 0.50687(8) 0.0190(3) Uani 1 1 d . . . . .
N1 N 0.70747(5) 0.44191(17) 0.43462(8) 0.0113(3) Uani 1 1 d . . . . .
N2 N 0.71177(5) 0.57220(18) 0.55411(8) 0.0121(3) Uani 1 1 d . . . . .
C1 C 0.75895(6) 0.4486(2) 0.46033(10) 0.0142(3) Uani 1 1 d . . . . .
H1 H 0.787398 0.404888 0.431165 0.017 Uiso 1 1 calc R U . . .
C2 C 0.76168(6) 0.5296(2) 0.53541(10) 0.0143(3) Uani 1 1 d . . . . .
H2 H 0.792308 0.552253 0.568552 0.017 Uiso 1 1 calc R U . . .
C3 C 0.67902(6) 0.5184(2) 0.49254(9) 0.0111(3) Uani 1 1 d . . . . .
C4 C 0.62150(6) 0.5581(2) 0.48692(9) 0.0127(3) Uani 1 1 d . . . . .
C5 C 0.58586(6) 0.4179(2) 0.45866(9) 0.0125(3) Uani 1 1 d . . . . .
C6 C 0.59812(6) 0.2475(2) 0.48286(10) 0.0143(3) Uani 1 1 d . . . . .
H6 H 0.629168 0.225474 0.515073 0.017 Uiso 1 1 calc R U . . .
C7 C 0.56564(7) 0.1112(2) 0.46049(11) 0.0170(4) Uani 1 1 d . . . . .
H7 H 0.573734 -0.003638 0.478021 0.020 Uiso 1 1 calc R U . . .
C8 C 0.52084(7) 0.1450(2) 0.41182(11) 0.0197(4) Uani 1 1 d . . . . .
H8 H 0.498502 0.052166 0.395071 0.024 Uiso 1 1 calc R U . . .
C9 C 0.50862(6) 0.3132(2) 0.38764(10) 0.0183(4) Uani 1 1 d . . . . .
H9 H 0.477872 0.333148 0.354359 0.022 Uiso 1 1 calc R U . . .
C10 C 0.54007(6) 0.4540(2) 0.41066(10) 0.0147(3) Uani 1 1 d . . . . .
C11 C 0.69750(7) 0.6566(2) 0.63188(10) 0.0173(4) Uani 1 1 d . . . . .
H11A H 0.693083 0.781418 0.622517 0.026 Uiso 1 1 calc R U . . .
H11B H 0.725063 0.637269 0.674668 0.026 Uiso 1 1 calc R U . . .
H11C H 0.664875 0.607053 0.650128 0.026 Uiso 1 1 calc R U . . .
C12 C 0.68883(7) 0.3707(2) 0.35392(10) 0.0170(4) Uani 1 1 d . . . . .
H12A H 0.663724 0.451108 0.327446 0.025 Uiso 1 1 calc R U . . .
H12B H 0.672067 0.258380 0.362431 0.025 Uiso 1 1 calc R U . . .
H12C H 0.718307 0.355416 0.318250 0.025 Uiso 1 1 calc R U . . .
C13 C 0.52497(7) 0.6346(2) 0.38324(11) 0.0203(4) Uani 1 1 d . . . . .
H13A H 0.555869 0.696904 0.366064 0.030 Uiso 1 1 calc R U . . .
H13B H 0.509740 0.696477 0.429324 0.030 Uiso 1 1 calc R U . . .
H13C H 0.499466 0.627886 0.336487 0.030 Uiso 1 1 calc R U . . .
S1 S 0.66627(2) 1.14669(5) 0.74353(2) 0.01376(13) Uani 1 1 d . . . . .
F1 F 0.56454(4) 1.13228(19) 0.72045(8) 0.0394(4) Uani 1 1 d . . . . .
F2 F 0.59930(5) 0.89806(19) 0.76909(8) 0.0384(3) Uani 1 1 d . . . . .
F3 F 0.60646(4) 0.96463(15) 0.64126(6) 0.0234(3) Uani 1 1 d . . . . .
O2 O 0.65811(5) 1.22245(18) 0.82382(8) 0.0241(3) Uani 1 1 d . . . . .
O3 O 0.67003(6) 1.26715(18) 0.67564(8) 0.0286(3) Uani 1 1 d . . . . .
O4 O 0.70435(5) 1.00913(17) 0.74416(8) 0.0205(3) Uani 1 1 d . . . . .
C14 C 0.60588(7) 1.0306(2) 0.71777(10) 0.0168(3) 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
O1 C4 1.213(2) . ?
N1 C3 1.349(2) . ?
N1 C1 1.373(2) . ?
N1 C12 1.474(2) . ?
N2 C3 1.341(2) . ?
N2 C2 1.373(2) . ?
N2 C11 1.475(2) . ?
C1 C2 1.362(2) . ?
C1 H1 0.9500 . ?
C2 H2 0.9500 . ?
C3 C4 1.512(2) . ?
C4 C5 1.477(2) . ?
C5 C6 1.403(2) . ?
C5 C10 1.410(2) . ?
C6 C7 1.381(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.392(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.386(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.395(2) . ?
C9 H9 0.9500 . ?
C10 C13 1.507(2) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
S1 O3 1.4428(14) . ?
S1 O4 1.4441(13) . ?
S1 O2 1.4455(13) . ?
S1 C14 1.8269(18) . ?
F1 C14 1.324(2) . ?
F2 C14 1.331(2) . ?
F3 C14 1.3362(19) . ?

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
C3 N1 C1 108.71(13) . . ?
C3 N1 C12 127.55(14) . . ?
C1 N1 C12 123.64(13) . . ?
C3 N2 C2 109.13(13) . . ?
C3 N2 C11 126.52(14) . . ?
C2 N2 C11 124.29(14) . . ?
C2 C1 N1 107.32(14) . . ?
C2 C1 H1 126.3 . . ?
N1 C1 H1 126.3 . . ?
C1 C2 N2 107.03(14) . . ?
C1 C2 H2 126.5 . . ?
N2 C2 H2 126.5 . . ?
N2 C3 N1 107.80(14) . . ?
N2 C3 C4 124.42(14) . . ?
N1 C3 C4 127.42(14) . . ?
O1 C4 C5 125.65(15) . . ?
O1 C4 C3 116.63(15) . . ?
C5 C4 C3 117.72(14) . . ?
C6 C5 C10 120.68(15) . . ?
C6 C5 C4 118.02(14) . . ?
C10 C5 C4 121.29(15) . . ?
C7 C6 C5 120.86(15) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C6 C7 C8 118.91(16) . . ?
C6 C7 H7 120.5 . . ?
C8 C7 H7 120.5 . . ?
C9 C8 C7 120.42(16) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C8 C9 C10 122.04(16) . . ?
C8 C9 H9 119.0 . . ?
C10 C9 H9 119.0 . . ?
C9 C10 C5 117.07(16) . . ?
C9 C10 C13 120.07(15) . . ?
C5 C10 C13 122.86(16) . . ?
N2 C11 H11A 109.5 . . ?
N2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N1 C12 H12A 109.5 . . ?
N1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O3 S1 O4 114.18(9) . . ?
O3 S1 O2 116.01(9) . . ?
O4 S1 O2 114.56(8) . . ?
O3 S1 C14 103.13(8) . . ?
O4 S1 C14 102.32(8) . . ?
O2 S1 C14 104.25(8) . . ?
F1 C14 F2 108.03(15) . . ?
F1 C14 F3 107.27(14) . . ?
F2 C14 F3 106.89(15) . . ?
F1 C14 S1 112.36(13) . . ?
F2 C14 S1 111.39(11) . . ?
F3 C14 S1 110.67(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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 N1 C1 C2 0.41(18) . . . . ?
C12 N1 C1 C2 177.04(15) . . . . ?
N1 C1 C2 N2 -0.42(18) . . . . ?
C3 N2 C2 C1 0.28(18) . . . . ?
C11 N2 C2 C1 177.73(15) . . . . ?
C2 N2 C3 N1 -0.03(18) . . . . ?
C11 N2 C3 N1 -177.41(14) . . . . ?
C2 N2 C3 C4 -173.56(15) . . . . ?
C11 N2 C3 C4 9.1(3) . . . . ?
C1 N1 C3 N2 -0.24(18) . . . . ?
C12 N1 C3 N2 -176.70(15) . . . . ?
C1 N1 C3 C4 173.05(15) . . . . ?
C12 N1 C3 C4 -3.4(3) . . . . ?
N2 C3 C4 O1 40.0(2) . . . . ?
N1 C3 C4 O1 -132.25(17) . . . . ?
N2 C3 C4 C5 -139.41(16) . . . . ?
N1 C3 C4 C5 48.4(2) . . . . ?
O1 C4 C5 C6 -143.38(17) . . . . ?
C3 C4 C5 C6 36.0(2) . . . . ?
O1 C4 C5 C10 34.9(2) . . . . ?
C3 C4 C5 C10 -145.74(15) . . . . ?
C10 C5 C6 C7 -0.2(2) . . . . ?
C4 C5 C6 C7 178.15(15) . . . . ?
C5 C6 C7 C8 1.3(2) . . . . ?
C6 C7 C8 C9 -1.2(3) . . . . ?
C7 C8 C9 C10 -0.1(3) . . . . ?
C8 C9 C10 C5 1.2(2) . . . . ?
C8 C9 C10 C13 -179.64(16) . . . . ?
C6 C5 C10 C9 -1.1(2) . . . . ?
C4 C5 C10 C9 -179.37(14) . . . . ?
C6 C5 C10 C13 179.80(15) . . . . ?
C4 C5 C10 C13 1.5(2) . . . . ?
O3 S1 C14 F1 -66.32(14) . . . . ?
O4 S1 C14 F1 174.90(12) . . . . ?
O2 S1 C14 F1 55.26(14) . . . . ?
O3 S1 C14 F2 172.31(13) . . . . ?
O4 S1 C14 F2 53.53(14) . . . . ?
O2 S1 C14 F2 -66.10(14) . . . . ?
O3 S1 C14 F3 53.55(14) . . . . ?
O4 S1 C14 F3 -65.23(13) . . . . ?
O2 S1 C14 F3 175.14(12) . . . . ?

_refine_diff_density_max         0.399
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.058

####################################################################### 
# 
# 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_AM0328SC
_audit_block_doi                 10.5517/ccdc.csd.cc2bv0t1
_database_code_depnum_ccdc_archive 'CCDC 2169963'
loop_
_audit_author_name
_audit_author_address
'Manuela Weber'
;Freie Universitaet Berlin, Institut fuer Chemie und Biochemie,  Anorganische Chemie
Germany
;
_audit_update_record             
;
2022-05-02 deposited with the CCDC.	2023-04-02 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         ?
_chemical_formula_sum            'C22 H15 F3 O2'
_chemical_formula_weight         368.34

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.6916(2)
_cell_length_b                   13.1235(2)
_cell_length_c                   13.3856(2)
_cell_angle_alpha                90
_cell_angle_beta                 97.0695(7)
_cell_angle_gamma                90
_cell_volume                     1689.54(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9944
_cell_measurement_theta_min      2.63
_cell_measurement_theta_max      26.37
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_F_000             760
_exptl_transmission_factor_min   0.9217
_exptl_transmission_factor_max   0.9585
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.114
_shelx_estimated_absorpt_T_min   0.969
_shelx_estimated_absorpt_T_max   0.983
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker Photon CMOS Detector, D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30101
_diffrn_reflns_av_unetI/netI     0.0152
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.181
_diffrn_reflns_theta_max         26.395
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3458
_reflns_number_gt                3184
_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 APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0321P)²+0.9040P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3458
_refine_ls_number_parameters     244
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0326
_refine_ls_wR_factor_ref         0.0818
_refine_ls_wR_factor_gt          0.0796
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_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
F1 F 0.84370(7) 0.46872(6) 0.12896(5) 0.02295(18) Uani 1 1 d . . . . .
F2 F 0.64599(8) 0.52585(6) 0.06366(5) 0.02317(18) Uani 1 1 d . . . . .
F3 F 0.68659(8) 0.36439(6) 0.06450(6) 0.02440(18) Uani 1 1 d . . . . .
O1 O 0.83904(9) 0.63800(6) 0.35002(7) 0.0201(2) Uani 1 1 d . . . . .
O2 O 0.68251(8) 0.53623(6) 0.27097(6) 0.01503(18) Uani 1 1 d . . . . .
C1 C 0.81170(12) 0.55229(9) 0.32250(9) 0.0151(2) Uani 1 1 d . . . . .
C2 C 0.90583(12) 0.46419(9) 0.34273(9) 0.0152(2) Uani 1 1 d . . . . .
C3 C 1.04414(13) 0.48127(10) 0.38225(9) 0.0182(3) Uani 1 1 d . . . . .
H3 H 1.076675 0.548681 0.396205 0.022 Uiso 1 1 calc R U . . .
C4 C 1.13326(13) 0.39942(10) 0.40090(9) 0.0208(3) Uani 1 1 d . . . . .
H4 H 1.227861 0.410490 0.426616 0.025 Uiso 1 1 calc R U . . .
C5 C 1.08438(13) 0.30085(10) 0.38199(10) 0.0209(3) Uani 1 1 d . . . . .
H5 H 1.145803 0.244737 0.395348 0.025 Uiso 1 1 calc R U . . .
C6 C 0.94665(13) 0.28369(9) 0.34376(9) 0.0185(3) Uani 1 1 d . . . . .
H6 H 0.913894 0.216022 0.331774 0.022 Uiso 1 1 calc R U . . .
C7 C 0.85658(12) 0.36561(9) 0.32299(9) 0.0147(2) Uani 1 1 d . . . . .
C8 C 0.70527(12) 0.34871(9) 0.28365(9) 0.0136(2) Uani 1 1 d . . . . .
H8 H 0.699520 0.287676 0.238603 0.016 Uiso 1 1 calc R U . . .
C9 C 0.64679(12) 0.44093(9) 0.22031(9) 0.0140(2) Uani 1 1 d . . . . .
C10 C 0.62212(12) 0.32570(9) 0.37095(9) 0.0146(2) Uani 1 1 d . . . . .
C11 C 0.70630(12) 0.44976(9) 0.11848(9) 0.0165(2) Uani 1 1 d . . . . .
C12 C 0.48893(12) 0.43704(9) 0.19678(9) 0.0151(2) Uani 1 1 d . . . . .
C13 C 0.40706(13) 0.52087(10) 0.21333(9) 0.0181(3) Uani 1 1 d . . . . .
H13 H 0.449334 0.581872 0.240274 0.022 Uiso 1 1 calc R U . . .
C14 C 0.26329(13) 0.51550(11) 0.19049(10) 0.0230(3) Uani 1 1 d . . . . .
H14 H 0.207517 0.572478 0.203135 0.028 Uiso 1 1 calc R U . . .
C15 C 0.20113(13) 0.42763(11) 0.14945(10) 0.0254(3) Uani 1 1 d . . . . .
H15 H 0.102921 0.424195 0.133900 0.030 Uiso 1 1 calc R U . . .
C16 C 0.28262(14) 0.34474(11) 0.13113(10) 0.0240(3) Uani 1 1 d . . . . .
H16 H 0.240164 0.284648 0.102129 0.029 Uiso 1 1 calc R U . . .
C17 C 0.42599(13) 0.34886(10) 0.15487(9) 0.0193(3) Uani 1 1 d . . . . .
H17 H 0.481274 0.291516 0.142542 0.023 Uiso 1 1 calc R U . . .
C18 C 0.62110(13) 0.39256(9) 0.45156(9) 0.0188(3) Uani 1 1 d . . . . .
H18 H 0.674685 0.453300 0.453418 0.023 Uiso 1 1 calc R U . . .
C19 C 0.54286(14) 0.37169(10) 0.52927(10) 0.0217(3) Uani 1 1 d . . . . .
H19 H 0.541947 0.418817 0.583056 0.026 Uiso 1 1 calc R U . . .
C20 C 0.46605(13) 0.28257(10) 0.52898(10) 0.0213(3) Uani 1 1 d . . . . .
H20 H 0.411858 0.268633 0.581893 0.026 Uiso 1 1 calc R U . . .
C21 C 0.46931(13) 0.21428(10) 0.45078(10) 0.0223(3) Uani 1 1 d . . . . .
H21 H 0.418878 0.152204 0.450766 0.027 Uiso 1 1 calc R U . . .
C22 C 0.54603(13) 0.23584(10) 0.37198(9) 0.0191(3) Uani 1 1 d . . . . .
H22 H 0.546440 0.188612 0.318232 0.023 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
F1 C11 1.3448(14) . ?
F2 C11 1.3311(14) . ?
F3 C11 1.3341(14) . ?
O1 C1 1.2030(15) . ?
O2 C1 1.3694(14) . ?
O2 C9 1.4443(13) . ?
C1 C2 1.4770(16) . ?
C2 C7 1.3930(16) . ?
C2 C3 1.3973(17) . ?
C3 C4 1.3817(18) . ?
C3 H3 0.9500 . ?
C4 C5 1.3900(19) . ?
C4 H4 0.9500 . ?
C5 C6 1.3879(18) . ?
C5 H5 0.9500 . ?
C6 C7 1.3912(17) . ?
C6 H6 0.9500 . ?
C7 C8 1.5122(16) . ?
C8 C10 1.5290(16) . ?
C8 C9 1.5448(16) . ?
C8 H8 1.0000 . ?
C9 C12 1.5244(16) . ?
C9 C11 1.5485(16) . ?
C10 C18 1.3917(17) . ?
C10 C22 1.3919(17) . ?
C12 C13 1.3900(17) . ?
C12 C17 1.3934(17) . ?
C13 C14 1.3911(18) . ?
C13 H13 0.9500 . ?
C14 C15 1.383(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.384(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.3878(18) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.3879(18) . ?
C18 H18 0.9500 . ?
C19 C20 1.3861(19) . ?
C19 H19 0.9500 . ?
C20 C21 1.3813(19) . ?
C20 H20 0.9500 . ?
C21 C22 1.3923(18) . ?
C21 H21 0.9500 . ?
C22 H22 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
C1 O2 C9 121.41(9) . . ?
O1 C1 O2 116.84(11) . . ?
O1 C1 C2 124.61(11) . . ?
O2 C1 C2 118.53(10) . . ?
C7 C2 C3 120.74(11) . . ?
C7 C2 C1 120.19(11) . . ?
C3 C2 C1 119.08(11) . . ?
C4 C3 C2 119.53(12) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 119.94(11) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 C4 120.60(12) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C5 C6 C7 119.97(12) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C6 C7 C2 119.21(11) . . ?
C6 C7 C8 120.93(11) . . ?
C2 C7 C8 119.81(10) . . ?
C7 C8 C10 110.03(9) . . ?
C7 C8 C9 110.54(9) . . ?
C10 C8 C9 112.45(9) . . ?
C7 C8 H8 107.9 . . ?
C10 C8 H8 107.9 . . ?
C9 C8 H8 107.9 . . ?
O2 C9 C12 107.61(9) . . ?
O2 C9 C8 111.73(9) . . ?
C12 C9 C8 112.23(9) . . ?
O2 C9 C11 104.76(9) . . ?
C12 C9 C11 107.08(9) . . ?
C8 C9 C11 112.99(9) . . ?
C18 C10 C22 118.17(11) . . ?
C18 C10 C8 121.51(11) . . ?
C22 C10 C8 120.31(11) . . ?
F2 C11 F3 107.92(10) . . ?
F2 C11 F1 106.30(10) . . ?
F3 C11 F1 106.61(10) . . ?
F2 C11 C9 110.82(10) . . ?
F3 C11 C9 111.71(10) . . ?
F1 C11 C9 113.16(10) . . ?
C13 C12 C17 119.42(11) . . ?
C13 C12 C9 121.24(11) . . ?
C17 C12 C9 119.31(11) . . ?
C12 C13 C14 120.06(12) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C15 C14 C13 120.33(12) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C16 119.71(12) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C15 C16 C17 120.39(13) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C16 C17 C12 120.07(12) . . ?
C16 C17 H17 120.0 . . ?
C12 C17 H17 120.0 . . ?
C19 C18 C10 120.89(12) . . ?
C19 C18 H18 119.6 . . ?
C10 C18 H18 119.6 . . ?
C20 C19 C18 120.48(12) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C21 C20 C19 119.16(12) . . ?
C21 C20 H20 120.4 . . ?
C19 C20 H20 120.4 . . ?
C20 C21 C22 120.42(12) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C10 C22 C21 120.85(12) . . ?
C10 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?

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
C9 O2 C1 O1 169.68(10) . . . . ?
C9 O2 C1 C2 -11.85(15) . . . . ?
O1 C1 C2 C7 168.99(12) . . . . ?
O2 C1 C2 C7 -9.35(17) . . . . ?
O1 C1 C2 C3 -10.68(18) . . . . ?
O2 C1 C2 C3 170.98(10) . . . . ?
C7 C2 C3 C4 0.70(18) . . . . ?
C1 C2 C3 C4 -179.63(11) . . . . ?
C2 C3 C4 C5 -1.14(19) . . . . ?
C3 C4 C5 C6 0.45(19) . . . . ?
C4 C5 C6 C7 0.71(19) . . . . ?
C5 C6 C7 C2 -1.13(18) . . . . ?
C5 C6 C7 C8 -178.53(11) . . . . ?
C3 C2 C7 C6 0.43(18) . . . . ?
C1 C2 C7 C6 -179.23(11) . . . . ?
C3 C2 C7 C8 177.86(10) . . . . ?
C1 C2 C7 C8 -1.80(17) . . . . ?
C6 C7 C8 C10 82.54(13) . . . . ?
C2 C7 C8 C10 -94.84(13) . . . . ?
C6 C7 C8 C9 -152.66(11) . . . . ?
C2 C7 C8 C9 29.95(14) . . . . ?
C1 O2 C9 C12 164.46(9) . . . . ?
C1 O2 C9 C8 40.84(13) . . . . ?
C1 O2 C9 C11 -81.82(12) . . . . ?
C7 C8 C9 O2 -47.61(12) . . . . ?
C10 C8 C9 O2 75.79(12) . . . . ?
C7 C8 C9 C12 -168.58(9) . . . . ?
C10 C8 C9 C12 -45.18(13) . . . . ?
C7 C8 C9 C11 70.22(12) . . . . ?
C10 C8 C9 C11 -166.37(9) . . . . ?
C7 C8 C10 C18 56.47(14) . . . . ?
C9 C8 C10 C18 -67.22(14) . . . . ?
C7 C8 C10 C22 -122.87(12) . . . . ?
C9 C8 C10 C22 113.45(12) . . . . ?
O2 C9 C11 F2 -62.47(12) . . . . ?
C12 C9 C11 F2 51.63(12) . . . . ?
C8 C9 C11 F2 175.69(9) . . . . ?
O2 C9 C11 F3 177.16(9) . . . . ?
C12 C9 C11 F3 -68.75(12) . . . . ?
C8 C9 C11 F3 55.32(13) . . . . ?
O2 C9 C11 F1 56.83(12) . . . . ?
C12 C9 C11 F1 170.92(10) . . . . ?
C8 C9 C11 F1 -65.01(13) . . . . ?
O2 C9 C12 C13 7.22(15) . . . . ?
C8 C9 C12 C13 130.54(11) . . . . ?
C11 C9 C12 C13 -104.93(12) . . . . ?
O2 C9 C12 C17 -174.86(10) . . . . ?
C8 C9 C12 C17 -51.55(14) . . . . ?
C11 C9 C12 C17 72.98(13) . . . . ?
C17 C12 C13 C14 1.61(18) . . . . ?
C9 C12 C13 C14 179.52(11) . . . . ?
C12 C13 C14 C15 -1.24(19) . . . . ?
C13 C14 C15 C16 0.0(2) . . . . ?
C14 C15 C16 C17 0.8(2) . . . . ?
C15 C16 C17 C12 -0.4(2) . . . . ?
C13 C12 C17 C16 -0.77(18) . . . . ?
C9 C12 C17 C16 -178.72(11) . . . . ?
C22 C10 C18 C19 -1.99(18) . . . . ?
C8 C10 C18 C19 178.66(11) . . . . ?
C10 C18 C19 C20 1.23(19) . . . . ?
C18 C19 C20 C21 0.58(19) . . . . ?
C19 C20 C21 C22 -1.57(19) . . . . ?
C18 C10 C22 C21 0.98(18) . . . . ?
C8 C10 C22 C21 -179.66(11) . . . . ?
C20 C21 C22 C10 0.8(2) . . . . ?

_refine_diff_density_max         0.393
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.041

####################################################################### 
# 
# 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_0233FB_AM
_audit_block_doi                 10.5517/ccdc.csd.cc2bv0s0
_database_code_depnum_ccdc_archive 'CCDC 2169962'
loop_
_audit_author_name
_audit_author_address
'Manuela Weber'
;Freie Universitaet Berlin, Institut fuer Chemie und Biochemie,  Anorganische Chemie
Germany
;
_audit_update_record             
;
2022-05-02 deposited with the CCDC.	2023-04-02 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         ?
_chemical_formula_sum            'C17 H13 F3 O2'
_chemical_formula_weight         306.27

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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   9.2422(7)
_cell_length_b                   11.4334(7)
_cell_length_c                   14.3847(12)
_cell_angle_alpha                87.244(2)
_cell_angle_beta                 72.344(2)
_cell_angle_gamma                78.9480(10)
_cell_volume                     1421.48(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9516
_cell_measurement_theta_min      3.22
_cell_measurement_theta_max      68.21
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_F_000             632
_exptl_transmission_factor_min   0.6296
_exptl_transmission_factor_max   0.7211
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.430
_exptl_crystal_size_min          0.400
_exptl_absorpt_coefficient_mu    1.024
_shelx_estimated_absorpt_T_min   0.628
_shelx_estimated_absorpt_T_max   0.685
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker Photon CMOS Detector, D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27638
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.224
_diffrn_reflns_theta_max         68.309
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measured_fraction_theta_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_point_group_measured_fraction_full 0.975
_reflns_number_total             5070
_reflns_number_gt                4946
_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 APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0277P)²+0.9392P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0023(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5070
_refine_ls_number_parameters     400
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0362
_refine_ls_wR_factor_ref         0.0909
_refine_ls_wR_factor_gt          0.0903
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_restrained_S_all      1.100
_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
F1B F 0.53913(11) 0.36337(8) 0.97239(6) 0.0276(2) Uani 1 1 d . . . . .
F2B F 0.55163(10) 0.46867(7) 0.84284(6) 0.0257(2) Uani 1 1 d . . . . .
F3B F 0.33122(10) 0.44705(8) 0.94127(7) 0.0317(2) Uani 1 1 d . . . . .
O1B O 0.17508(12) 0.15380(10) 0.99313(8) 0.0261(2) Uani 1 1 d . . . . .
O2B O 0.39721(11) 0.20116(9) 0.91044(7) 0.0182(2) Uani 1 1 d . . . . .
C1B C 0.24017(17) 0.21617(13) 0.93026(10) 0.0197(3) Uani 1 1 d . . . . .
C2B C 0.16395(17) 0.30417(13) 0.87361(10) 0.0208(3) Uani 1 1 d . . . . .
C3B C 0.00332(18) 0.34123(14) 0.90639(11) 0.0252(3) Uani 1 1 d . . . . .
H3B H -0.056339 0.309955 0.964751 0.030 Uiso 1 1 calc R U . . .
C4B C -0.06736(18) 0.42357(15) 0.85311(12) 0.0281(3) Uani 1 1 d . . . . .
H4B H -0.175927 0.451092 0.875748 0.034 Uiso 1 1 calc R U . . .
C5B C 0.01997(19) 0.46645(14) 0.76626(12) 0.0285(3) Uani 1 1 d . . . . .
H5B H -0.029751 0.521902 0.729155 0.034 Uiso 1 1 calc R U . . .
C6B C 0.17883(18) 0.42906(13) 0.73333(11) 0.0242(3) Uani 1 1 d . . . . .
H6B H 0.237401 0.458147 0.673537 0.029 Uiso 1 1 calc R U . . .
C7B C 0.25220(17) 0.34923(13) 0.78764(10) 0.0196(3) Uani 1 1 d . . . . .
C8B C 0.42456(16) 0.30463(12) 0.75371(10) 0.0185(3) Uani 1 1 d . . . . .
H8B H 0.475394 0.368215 0.714330 0.022 Uiso 1 1 calc R U . . .
C9B C 0.48628(16) 0.27700(12) 0.84175(10) 0.0179(3) Uani 1 1 d . . . . .
C10B C 0.45979(18) 0.19389(14) 0.68849(11) 0.0242(3) Uani 1 1 d . . . . .
H10A H 0.416608 0.213710 0.634099 0.036 Uiso 1 1 calc R U . . .
H10B H 0.413312 0.130006 0.726861 0.036 Uiso 1 1 calc R U . . .
H10C H 0.571916 0.167314 0.662900 0.036 Uiso 1 1 calc R U . . .
C11B C 0.47555(17) 0.39045(13) 0.90033(10) 0.0204(3) Uani 1 1 d . . . . .
C12B C 0.65505(17) 0.21271(12) 0.81244(10) 0.0191(3) Uani 1 1 d . . . . .
C13B C 0.70457(18) 0.11708(13) 0.86535(11) 0.0221(3) Uani 1 1 d . . . . .
H13B H 0.632481 0.089003 0.919846 0.026 Uiso 1 1 calc R U . . .
C14B C 0.85901(18) 0.06223(14) 0.83898(11) 0.0254(3) Uani 1 1 d . . . . .
H14B H 0.892102 -0.003209 0.875576 0.030 Uiso 1 1 calc R U . . .
C15B C 0.96538(18) 0.10236(14) 0.75952(11) 0.0258(3) Uani 1 1 d . . . . .
H15B H 1.071136 0.064929 0.741826 0.031 Uiso 1 1 calc R U . . .
C16B C 0.91626(18) 0.19735(14) 0.70621(11) 0.0264(3) Uani 1 1 d . . . . .
H16B H 0.988408 0.224687 0.651320 0.032 Uiso 1 1 calc R U . . .
C17B C 0.76242(18) 0.25271(13) 0.73255(11) 0.0234(3) Uani 1 1 d . . . . .
H17B H 0.729773 0.318349 0.695988 0.028 Uiso 1 1 calc R U . . .
F1 F 0.74493(10) 0.82876(9) 0.46759(6) 0.0292(2) Uani 1 1 d . . . . .
F2 F 0.70544(12) 0.97475(8) 0.56603(7) 0.0326(2) Uani 1 1 d . . . . .
F3 F 0.52317(10) 0.87935(9) 0.57252(6) 0.0306(2) Uani 1 1 d . . . . .
O1 O 0.51473(12) 0.55606(9) 0.63835(8) 0.0252(2) Uani 1 1 d . . . . .
O2 O 0.68915(11) 0.66829(9) 0.61928(7) 0.0202(2) Uani 1 1 d . . . . .
C1 C 0.54384(16) 0.64525(12) 0.66401(10) 0.0190(3) Uani 1 1 d . . . . .
C2 C 0.43696(17) 0.72974(12) 0.74003(10) 0.0187(3) Uani 1 1 d . . . . .
C3 C 0.28333(17) 0.71753(13) 0.77587(11) 0.0227(3) Uani 1 1 d . . . . .
H3 H 0.248711 0.655217 0.752219 0.027 Uiso 1 1 calc R U . . .
C4 C 0.18080(18) 0.79651(14) 0.84619(11) 0.0260(3) Uani 1 1 d . . . . .
H4 H 0.075436 0.788748 0.870789 0.031 Uiso 1 1 calc R U . . .
C5 C 0.23216(18) 0.88697(14) 0.88065(11) 0.0261(3) Uani 1 1 d . . . . .
H5 H 0.161625 0.940997 0.929026 0.031 Uiso 1 1 calc R U . . .
C6 C 0.38608(18) 0.89932(13) 0.84502(10) 0.0231(3) Uani 1 1 d . . . . .
H6 H 0.420336 0.961323 0.869359 0.028 Uiso 1 1 calc R U . . .
C7 C 0.49014(17) 0.82086(12) 0.77366(10) 0.0184(3) Uani 1 1 d . . . . .
C8 C 0.66021(17) 0.82564(12) 0.73852(10) 0.0188(3) Uani 1 1 d . . . . .
H8 H 0.672401 0.910362 0.741029 0.023 Uiso 1 1 calc R U . . .
C9 C 0.73207(16) 0.77988(12) 0.63215(10) 0.0178(3) Uani 1 1 d . . . . .
C10 C 0.73849(18) 0.75237(15) 0.80826(11) 0.0263(3) Uani 1 1 d . . . . .
H10D H 0.727144 0.669076 0.806661 0.039 Uiso 1 1 calc R U . . .
H10E H 0.689761 0.784405 0.874728 0.039 Uiso 1 1 calc R U . . .
H10F H 0.848507 0.756891 0.787887 0.039 Uiso 1 1 calc R U . . .
C11 C 0.67475(17) 0.86660(13) 0.55969(10) 0.0208(3) Uani 1 1 d . . . . .
C12 C 0.90880(17) 0.75802(13) 0.59822(10) 0.0194(3) Uani 1 1 d . . . . .
C13 C 0.99417(18) 0.65183(13) 0.55217(11) 0.0230(3) Uani 1 1 d . . . . .
H13 H 0.942509 0.591818 0.541503 0.028 Uiso 1 1 calc R U . . .
C14 C 1.15495(18) 0.63276(15) 0.52155(11) 0.0274(3) Uani 1 1 d . . . . .
H14 H 1.212670 0.559778 0.490335 0.033 Uiso 1 1 calc R U . . .
C15 C 1.23048(18) 0.71987(16) 0.53652(11) 0.0291(4) Uani 1 1 d . . . . .
H15 H 1.340221 0.706619 0.515916 0.035 Uiso 1 1 calc R U . . .
C16 C 1.14694(19) 0.82610(16) 0.58135(12) 0.0299(4) Uani 1 1 d . . . . .
H16 H 1.199252 0.886074 0.591239 0.036 Uiso 1 1 calc R U . . .
C17 C 0.98628(18) 0.84568(14) 0.61212(11) 0.0256(3) Uani 1 1 d . . . . .
H17 H 0.929196 0.919146 0.642733 0.031 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
F1B C11B 1.3358(17) . ?
F2B C11B 1.3399(17) . ?
F3B C11B 1.3319(17) . ?
O1B C1B 1.2086(18) . ?
O2B C1B 1.3695(17) . ?
O2B C9B 1.4504(16) . ?
C1B C2B 1.473(2) . ?
C2B C7B 1.396(2) . ?
C2B C3B 1.400(2) . ?
C3B C4B 1.378(2) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.391(2) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.386(2) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.385(2) . ?
C6B H6B 0.9500 . ?
C7B C8B 1.509(2) . ?
C8B C9B 1.5362(19) . ?
C8B C10B 1.5363(19) . ?
C8B H8B 1.0000 . ?
C9B C12B 1.5304(19) . ?
C9B C11B 1.5516(19) . ?
C10B H10A 0.9800 . ?
C10B H10B 0.9800 . ?
C10B H10C 0.9800 . ?
C12B C13B 1.387(2) . ?
C12B C17B 1.395(2) . ?
C13B C14B 1.388(2) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.387(2) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.384(2) . ?
C15B H15B 0.9500 . ?
C16B C17B 1.385(2) . ?
C16B H16B 0.9500 . ?
C17B H17B 0.9500 . ?
F1 C11 1.3377(17) . ?
F2 C11 1.3337(17) . ?
F3 C11 1.3362(17) . ?
O1 C1 1.2041(18) . ?
O2 C1 1.3720(17) . ?
O2 C9 1.4425(16) . ?
C1 C2 1.4784(19) . ?
C2 C3 1.388(2) . ?
C2 C7 1.396(2) . ?
C3 C4 1.384(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.386(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.391(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.394(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.509(2) . ?
C8 C10 1.536(2) . ?
C8 C9 1.5438(18) . ?
C8 H8 1.0000 . ?
C9 C12 1.530(2) . ?
C9 C11 1.5441(19) . ?
C10 H10D 0.9800 . ?
C10 H10E 0.9800 . ?
C10 H10F 0.9800 . ?
C12 C13 1.389(2) . ?
C12 C17 1.392(2) . ?
C13 C14 1.392(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.380(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.379(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.391(2) . ?
C16 H16 0.9500 . ?
C17 H17 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
C1B O2B C9B 121.30(11) . . ?
O1B C1B O2B 116.36(13) . . ?
O1B C1B C2B 125.08(14) . . ?
O2B C1B C2B 118.56(12) . . ?
C7B C2B C3B 120.66(14) . . ?
C7B C2B C1B 119.80(13) . . ?
C3B C2B C1B 119.54(13) . . ?
C4B C3B C2B 119.29(14) . . ?
C4B C3B H3B 120.4 . . ?
C2B C3B H3B 120.4 . . ?
C3B C4B C5B 120.12(15) . . ?
C3B C4B H4B 119.9 . . ?
C5B C4B H4B 119.9 . . ?
C6B C5B C4B 120.61(15) . . ?
C6B C5B H5B 119.7 . . ?
C4B C5B H5B 119.7 . . ?
C7B C6B C5B 119.96(14) . . ?
C7B C6B H6B 120.0 . . ?
C5B C6B H6B 120.0 . . ?
C6B C7B C2B 119.31(14) . . ?
C6B C7B C8B 121.71(13) . . ?
C2B C7B C8B 118.90(13) . . ?
C7B C8B C9B 110.28(11) . . ?
C7B C8B C10B 109.01(12) . . ?
C9B C8B C10B 111.39(12) . . ?
C7B C8B H8B 108.7 . . ?
C9B C8B H8B 108.7 . . ?
C10B C8B H8B 108.7 . . ?
O2B C9B C12B 107.06(11) . . ?
O2B C9B C8B 110.98(11) . . ?
C12B C9B C8B 112.53(11) . . ?
O2B C9B C11B 105.79(11) . . ?
C12B C9B C11B 107.30(11) . . ?
C8B C9B C11B 112.77(11) . . ?
C8B C10B H10A 109.5 . . ?
C8B C10B H10B 109.5 . . ?
H10A C10B H10B 109.5 . . ?
C8B C10B H10C 109.5 . . ?
H10A C10B H10C 109.5 . . ?
H10B C10B H10C 109.5 . . ?
F3B C11B F1B 106.74(11) . . ?
F3B C11B F2B 107.21(12) . . ?
F1B C11B F2B 107.27(11) . . ?
F3B C11B C9B 113.63(12) . . ?
F1B C11B C9B 110.82(12) . . ?
F2B C11B C9B 110.87(11) . . ?
C13B C12B C17B 119.12(13) . . ?
C13B C12B C9B 121.28(13) . . ?
C17B C12B C9B 119.58(13) . . ?
C12B C13B C14B 120.26(14) . . ?
C12B C13B H13B 119.9 . . ?
C14B C13B H13B 119.9 . . ?
C15B C14B C13B 120.41(14) . . ?
C15B C14B H14B 119.8 . . ?
C13B C14B H14B 119.8 . . ?
C16B C15B C14B 119.50(14) . . ?
C16B C15B H15B 120.2 . . ?
C14B C15B H15B 120.2 . . ?
C15B C16B C17B 120.27(14) . . ?
C15B C16B H16B 119.9 . . ?
C17B C16B H16B 119.9 . . ?
C16B C17B C12B 120.43(14) . . ?
C16B C17B H17B 119.8 . . ?
C12B C17B H17B 119.8 . . ?
C1 O2 C9 122.36(11) . . ?
O1 C1 O2 116.60(13) . . ?
O1 C1 C2 125.32(13) . . ?
O2 C1 C2 118.08(12) . . ?
C3 C2 C7 121.05(13) . . ?
C3 C2 C1 118.72(13) . . ?
C7 C2 C1 120.22(13) . . ?
C4 C3 C2 119.72(15) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C5 119.86(15) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C4 C5 C6 120.56(14) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C7 120.09(14) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C6 C7 C2 118.71(14) . . ?
C6 C7 C8 121.66(13) . . ?
C2 C7 C8 119.42(12) . . ?
C7 C8 C10 108.35(12) . . ?
C7 C8 C9 110.50(11) . . ?
C10 C8 C9 112.12(12) . . ?
C7 C8 H8 108.6 . . ?
C10 C8 H8 108.6 . . ?
C9 C8 H8 108.6 . . ?
O2 C9 C12 106.32(11) . . ?
O2 C9 C8 111.33(11) . . ?
C12 C9 C8 113.48(11) . . ?
O2 C9 C11 105.56(11) . . ?
C12 C9 C11 107.68(11) . . ?
C8 C9 C11 111.99(11) . . ?
C8 C10 H10D 109.5 . . ?
C8 C10 H10E 109.5 . . ?
H10D C10 H10E 109.5 . . ?
C8 C10 H10F 109.5 . . ?
H10D C10 H10F 109.5 . . ?
H10E C10 H10F 109.5 . . ?
F2 C11 F3 107.49(12) . . ?
F2 C11 F1 106.89(12) . . ?
F3 C11 F1 106.10(11) . . ?
F2 C11 C9 111.28(12) . . ?
F3 C11 C9 113.66(12) . . ?
F1 C11 C9 111.05(12) . . ?
C13 C12 C17 119.05(14) . . ?
C13 C12 C9 120.84(13) . . ?
C17 C12 C9 120.11(13) . . ?
C12 C13 C14 120.42(15) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C15 C14 C13 120.00(15) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C16 C15 C14 120.10(15) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C17 120.17(15) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C16 C17 C12 120.24(15) . . ?
C16 C17 H17 119.9 . . ?
C12 C17 H17 119.9 . . ?

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
C9B O2B C1B O1B -175.33(12) . . . . ?
C9B O2B C1B C2B 5.56(18) . . . . ?
O1B C1B C2B C7B -163.98(14) . . . . ?
O2B C1B C2B C7B 15.0(2) . . . . ?
O1B C1B C2B C3B 15.7(2) . . . . ?
O2B C1B C2B C3B -165.33(13) . . . . ?
C7B C2B C3B C4B -0.4(2) . . . . ?
C1B C2B C3B C4B 180.00(14) . . . . ?
C2B C3B C4B C5B 1.9(2) . . . . ?
C3B C4B C5B C6B -1.4(2) . . . . ?
C4B C5B C6B C7B -0.7(2) . . . . ?
C5B C6B C7B C2B 2.2(2) . . . . ?
C5B C6B C7B C8B 178.98(14) . . . . ?
C3B C2B C7B C6B -1.7(2) . . . . ?
C1B C2B C7B C6B 177.96(13) . . . . ?
C3B C2B C7B C8B -178.54(13) . . . . ?
C1B C2B C7B C8B 1.1(2) . . . . ?
C6B C7B C8B C9B 149.58(13) . . . . ?
C2B C7B C8B C9B -33.61(17) . . . . ?
C6B C7B C8B C10B -87.84(16) . . . . ?
C2B C7B C8B C10B 88.97(15) . . . . ?
C1B O2B C9B C12B -161.98(11) . . . . ?
C1B O2B C9B C8B -38.82(16) . . . . ?
C1B O2B C9B C11B 83.81(14) . . . . ?
C7B C8B C9B O2B 50.79(15) . . . . ?
C10B C8B C9B O2B -70.39(15) . . . . ?
C7B C8B C9B C12B 170.73(11) . . . . ?
C10B C8B C9B C12B 49.56(16) . . . . ?
C7B C8B C9B C11B -67.70(15) . . . . ?
C10B C8B C9B C11B 171.12(12) . . . . ?
O2B C9B C11B F3B -57.76(15) . . . . ?
C12B C9B C11B F3B -171.80(11) . . . . ?
C8B C9B C11B F3B 63.72(16) . . . . ?
O2B C9B C11B F1B 62.42(14) . . . . ?
C12B C9B C11B F1B -51.62(15) . . . . ?
C8B C9B C11B F1B -176.10(11) . . . . ?
O2B C9B C11B F2B -178.58(11) . . . . ?
C12B C9B C11B F2B 67.38(14) . . . . ?
C8B C9B C11B F2B -57.10(15) . . . . ?
O2B C9B C12B C13B -14.73(17) . . . . ?
C8B C9B C12B C13B -136.92(14) . . . . ?
C11B C9B C12B C13B 98.46(15) . . . . ?
O2B C9B C12B C17B 166.98(12) . . . . ?
C8B C9B C12B C17B 44.79(17) . . . . ?
C11B C9B C12B C17B -79.83(16) . . . . ?
C17B C12B C13B C14B 0.1(2) . . . . ?
C9B C12B C13B C14B -178.23(13) . . . . ?
C12B C13B C14B C15B 0.0(2) . . . . ?
C13B C14B C15B C16B -0.3(2) . . . . ?
C14B C15B C16B C17B 0.6(2) . . . . ?
C15B C16B C17B C12B -0.6(2) . . . . ?
C13B C12B C17B C16B 0.2(2) . . . . ?
C9B C12B C17B C16B 178.58(13) . . . . ?
C9 O2 C1 O1 170.61(12) . . . . ?
C9 O2 C1 C2 -10.22(18) . . . . ?
O1 C1 C2 C3 -10.1(2) . . . . ?
O2 C1 C2 C3 170.80(12) . . . . ?
O1 C1 C2 C7 170.80(14) . . . . ?
O2 C1 C2 C7 -8.29(19) . . . . ?
C7 C2 C3 C4 -0.1(2) . . . . ?
C1 C2 C3 C4 -179.21(13) . . . . ?
C2 C3 C4 C5 -0.2(2) . . . . ?
C3 C4 C5 C6 0.1(2) . . . . ?
C4 C5 C6 C7 0.4(2) . . . . ?
C5 C6 C7 C2 -0.7(2) . . . . ?
C5 C6 C7 C8 -175.43(13) . . . . ?
C3 C2 C7 C6 0.6(2) . . . . ?
C1 C2 C7 C6 179.67(12) . . . . ?
C3 C2 C7 C8 175.44(13) . . . . ?
C1 C2 C7 C8 -5.50(19) . . . . ?
C6 C7 C8 C10 85.04(16) . . . . ?
C2 C7 C8 C10 -89.63(15) . . . . ?
C6 C7 C8 C9 -151.77(13) . . . . ?
C2 C7 C8 C9 33.56(17) . . . . ?
C1 O2 C9 C12 163.14(11) . . . . ?
C1 O2 C9 C8 39.08(17) . . . . ?
C1 O2 C9 C11 -82.66(14) . . . . ?
C7 C8 C9 O2 -48.35(15) . . . . ?
C10 C8 C9 O2 72.63(15) . . . . ?
C7 C8 C9 C12 -168.25(11) . . . . ?
C10 C8 C9 C12 -47.27(16) . . . . ?
C7 C8 C9 C11 69.58(15) . . . . ?
C10 C8 C9 C11 -169.45(12) . . . . ?
O2 C9 C11 F2 178.83(11) . . . . ?
C12 C9 C11 F2 -67.91(14) . . . . ?
C8 C9 C11 F2 57.52(15) . . . . ?
O2 C9 C11 F3 57.31(15) . . . . ?
C12 C9 C11 F3 170.57(11) . . . . ?
C8 C9 C11 F3 -64.00(16) . . . . ?
O2 C9 C11 F1 -62.23(14) . . . . ?
C12 C9 C11 F1 51.03(15) . . . . ?
C8 C9 C11 F1 176.46(11) . . . . ?
O2 C9 C12 C13 8.29(17) . . . . ?
C8 C9 C12 C13 131.00(14) . . . . ?
C11 C9 C12 C13 -104.47(15) . . . . ?
O2 C9 C12 C17 -172.58(12) . . . . ?
C8 C9 C12 C17 -49.87(17) . . . . ?
C11 C9 C12 C17 74.66(16) . . . . ?
C17 C12 C13 C14 0.9(2) . . . . ?
C9 C12 C13 C14 179.99(13) . . . . ?
C12 C13 C14 C15 -0.3(2) . . . . ?
C13 C14 C15 C16 -0.3(2) . . . . ?
C14 C15 C16 C17 0.3(2) . . . . ?
C15 C16 C17 C12 0.3(2) . . . . ?
C13 C12 C17 C16 -0.8(2) . . . . ?
C9 C12 C17 C16 -179.99(13) . . . . ?

_refine_diff_density_max         0.341
_refine_diff_density_min         -0.216
_refine_diff_density_rms         0.044

