# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_175-2
_database_code_depnum_ccdc_archive 'CCDC 2298823'
loop_
_audit_author_name
_audit_author_address
'Yufei Li'
;University of Chinese Academy of Science
China
;
_audit_update_record             
;
2023-10-03 deposited with the CCDC.	2025-03-26 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         'C22 H14 F17 N3 O2'
_chemical_formula_sum            'C22 H14 F17 N3 O2'
_chemical_formula_weight         675.36

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'

_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                   19.5389(4)
_cell_length_b                   6.30440(10)
_cell_length_c                   20.8222(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.111(2)
_cell_angle_gamma                90
_cell_volume                     2525.07(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    11638
_cell_measurement_theta_min      2.3100
_cell_measurement_theta_max      75.5470

_exptl_crystal_description       needle
_exptl_crystal_colour            none
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.777
_exptl_crystal_F_000             1344
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    1.834
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.67409
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.94a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            22301
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.297
_diffrn_reflns_theta_max         76.091
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             5053
_reflns_number_gt                4341
_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       'CrysAlisPro 1.171.42.94a (Rigaku OD, 2023)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.94a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.94a (Rigaku OD, 2023)'
_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)+(0.0664P)²+1.9136P] 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         5053
_refine_ls_number_parameters     569
_refine_ls_number_restraints     133
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0460
_refine_ls_wR_factor_ref         0.1298
_refine_ls_wR_factor_gt          0.1240
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.093
_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 0.28974(6) 0.8340(2) 0.25246(7) 0.0417(3) Uani 1 1 d . . . . .
F2 F 0.27959(7) 0.8511(2) 0.35443(7) 0.0427(4) Uani 1 1 d . . . . .
F3 F 0.30451(7) 0.4111(2) 0.25930(6) 0.0385(3) Uani 1 1 d . . . . .
F4 F 0.28187(6) 0.4075(2) 0.35809(7) 0.0353(3) Uani 1 1 d . . . . .
F5 F 0.41459(11) 0.7093(3) 0.31146(12) 0.0397(5) Uani 0.8 1 d . . P A 1
F6 F 0.39201(12) 0.6177(4) 0.40617(10) 0.0394(5) Uani 0.8 1 d . . P A 1
F7 F 0.44747(9) 0.3305(3) 0.28258(8) 0.0458(5) Uani 0.8 1 d . . P A 1
F8 F 0.39702(14) 0.1839(5) 0.35616(15) 0.0418(6) Uani 0.8 1 d . . P A 1
F9 F 0.5313(4) 0.5515(7) 0.3940(3) 0.0426(11) Uani 0.8 1 d . . P A 1
F10 F 0.48863(9) 0.3252(3) 0.45187(8) 0.0459(4) Uani 0.8 1 d . . P A 1
F11 F 0.58604(10) 0.2635(4) 0.32878(9) 0.0521(5) Uani 0.8 1 d . . P A 1
F12 F 0.52458(10) 0.0111(3) 0.36150(13) 0.0485(5) Uani 0.8 1 d . . P A 1
F13 F 0.64084(10) 0.3377(3) 0.46215(10) 0.0521(5) Uani 0.8 1 d . . P A 1
F14 F 0.58959(11) 0.0426(4) 0.48227(11) 0.0593(6) Uani 0.8 1 d . . P A 1
F15 F 0.72072(13) -0.0224(4) 0.47528(15) 0.0699(7) Uani 0.8 1 d . . P A 1
F16 F 0.71299(10) 0.1301(4) 0.38346(12) 0.0613(6) Uani 0.8 1 d . . P A 1
F17 F 0.65538(11) -0.1554(3) 0.39188(16) 0.0746(8) Uani 0.8 1 d . . P A 1
O1 O -0.02868(6) 1.0250(2) 0.42242(6) 0.0205(3) Uani 1 1 d . . . . .
O2 O -0.04719(7) 0.8838(2) 0.32205(7) 0.0252(3) Uani 1 1 d . . . . .
N1 N 0.14903(9) 0.8568(3) 0.17531(8) 0.0280(4) Uani 1 1 d . . . . .
N2 N 0.18776(9) 0.9883(3) 0.15841(8) 0.0287(4) Uani 1 1 d . . . . .
N3 N 0.22200(11) 1.1079(3) 0.13759(9) 0.0380(5) Uani 1 1 d . . . . .
C1 C 0.15680(9) 1.2609(3) 0.42823(9) 0.0209(4) Uani 1 1 d . . . . .
H1 H 0.184935 1.146830 0.418292 0.025 Uiso 1 1 calc R U . . .
C2 C 0.08601(9) 1.2640(3) 0.40150(8) 0.0181(3) Uani 1 1 d . . . . .
C3 C 0.04536(9) 1.4312(3) 0.41795(9) 0.0210(4) Uani 1 1 d . . . . .
H3 H -0.002920 1.435346 0.400470 0.025 Uiso 1 1 calc R U . . .
C4 C 0.07492(10) 1.5912(3) 0.45962(10) 0.0245(4) Uani 1 1 d . . . . .
H4 H 0.046656 1.702879 0.471000 0.029 Uiso 1 1 calc R U . . .
C5 C 0.14567(11) 1.5888(3) 0.48474(10) 0.0259(4) Uani 1 1 d . . . . .
H5 H 0.165987 1.700145 0.512435 0.031 Uiso 1 1 calc R U . . .
C6 C 0.18654(10) 1.4228(3) 0.46916(9) 0.0249(4) Uani 1 1 d . . . . .
H6 H 0.234859 1.419882 0.486505 0.030 Uiso 1 1 calc R U . . .
C7 C 0.05506(9) 1.0922(3) 0.35629(9) 0.0181(3) Uani 1 1 d . . . . .
C8 C 0.08513(9) 1.0222(3) 0.30731(9) 0.0184(4) Uani 1 1 d . . . . .
C9 C 0.06816(9) 0.8447(3) 0.25829(9) 0.0220(4) Uani 1 1 d . . . . .
H9A H 0.032674 0.882282 0.219933 0.026 Uiso 1 1 calc R U . . .
H9B H 0.056960 0.708267 0.277579 0.026 Uiso 1 1 calc R U . . .
C10 C 0.14454(9) 0.8604(3) 0.24601(9) 0.0214(4) Uani 1 1 d . . . . .
C11 C 0.15027(9) 1.0797(3) 0.28113(9) 0.0205(4) Uani 1 1 d . . . . .
H11A H 0.192163 1.095388 0.315234 0.025 Uiso 1 1 calc R U . . .
H11B H 0.144598 1.202653 0.251081 0.025 Uiso 1 1 calc R U . . .
C12 C -0.01174(9) 0.9898(3) 0.36369(9) 0.0187(4) Uani 1 1 d . . . . .
C13 C -0.09252(10) 0.9244(3) 0.43247(10) 0.0241(4) Uani 1 1 d . . . . .
H13A H -0.131342 0.977874 0.400266 0.036 Uiso 1 1 calc R U . . .
H13B H -0.100835 0.956512 0.476503 0.036 Uiso 1 1 calc R U . . .
H13C H -0.088603 0.770499 0.427455 0.036 Uiso 1 1 calc R U . . .
C14 C 0.18847(10) 0.6814(3) 0.28253(10) 0.0243(4) Uani 1 1 d . . . . .
H14A H 0.170592 0.650825 0.323194 0.029 Uiso 1 1 calc R U . . .
H14B H 0.181856 0.551957 0.255234 0.029 Uiso 1 1 calc R U . . .
C15 C 0.26597(10) 0.7264(3) 0.30013(11) 0.0282(4) Uani 1 1 d . . . . .
C16 C 0.30985(10) 0.5236(3) 0.31486(10) 0.0256(4) Uani 1 1 d D . . . .
C17 C 0.38793(16) 0.5563(7) 0.3435(2) 0.0212(15) Uani 0.8 1 d . . P A 1
C18 C 0.43307(18) 0.3527(6) 0.34286(19) 0.0269(7) Uani 0.8 1 d . . P A 1
C19 C 0.50300(17) 0.3615(5) 0.39177(19) 0.0282(7) Uani 0.8 1 d . . P A 1
C20 C 0.55698(15) 0.1938(5) 0.37879(17) 0.0320(6) Uani 0.8 1 d . . P A 1
C21 C 0.61566(16) 0.1517(5) 0.43703(18) 0.0381(7) Uani 0.8 1 d . . P A 1
C22 C 0.67732(17) 0.0223(6) 0.4207(2) 0.0450(8) Uani 0.8 1 d . . P A 1
F5B F 0.4137(5) 0.6203(18) 0.2883(5) 0.048(2) Uani 0.2 1 d D U P A 2
F6B F 0.4009(5) 0.6982(15) 0.3845(6) 0.048(2) Uani 0.2 1 d D U P A 2
F7B F 0.4038(9) 0.187(2) 0.3278(7) 0.069(4) Uani 0.2 1 d D U P A 2
F8B F 0.4154(4) 0.3149(13) 0.4267(4) 0.0476(18) Uani 0.2 1 d D U P A 2
F9B F 0.5204(5) 0.3389(18) 0.3087(4) 0.071(3) Uani 0.2 1 d D U P A 2
F10B F 0.5265(17) 0.548(3) 0.3777(14) 0.049(6) Uani 0.2 1 d D U P A 2
F11B F 0.5139(4) 0.0016(11) 0.4049(5) 0.0477(19) Uani 0.2 1 d D U P A 2
F12B F 0.5494(4) 0.2333(15) 0.4749(3) 0.056(2) Uani 0.2 1 d D U P A 2
F13B F 0.6534(4) 0.3397(15) 0.3946(6) 0.075(3) Uani 0.2 1 d D U P A 2
F14B F 0.6214(5) 0.042(2) 0.3463(4) 0.083(3) Uani 0.2 1 d D U P A 2
F15B F 0.7328(4) -0.0006(16) 0.4360(5) 0.056(2) Uani 0.2 1 d D U P A 2
F16B F 0.6433(4) -0.1507(14) 0.4674(6) 0.075(3) Uani 0.2 1 d D U P A 2
F17B F 0.6860(5) 0.1411(18) 0.5087(4) 0.074(3) Uani 0.2 1 d D U P A 2
C17B C 0.3883(9) 0.538(3) 0.3393(9) 0.057(13) Uani 0.2 1 d D U P A 2
C18B C 0.4290(7) 0.344(2) 0.3673(6) 0.025(4) Uani 0.2 1 d D U P A 2
C19B C 0.5072(8) 0.347(3) 0.3679(6) 0.037(5) Uani 0.2 1 d D U P A 2
C20B C 0.5494(5) 0.1820(16) 0.4124(5) 0.025(2) Uani 0.2 1 d D U P A 2
C21B C 0.6241(6) 0.1535(18) 0.4021(6) 0.038(3) Uani 0.2 1 d D U P A 2
C22B C 0.6715(5) 0.0301(18) 0.4556(6) 0.031(3) Uani 0.2 1 d D U P A 2


_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 C15 1.350(2) . ?
F2 C15 1.365(3) . ?
F3 C16 1.345(2) . ?
F4 C16 1.348(2) . ?
F5 C17 1.330(4) . ?
F6 C17 1.350(5) . ?
F7 C18 1.341(4) . ?
F8 C18 1.332(4) . ?
F9 C19 1.316(6) . ?
F10 C19 1.349(5) . ?
F11 C20 1.344(4) . ?
F12 C20 1.333(4) . ?
F13 C21 1.342(4) . ?
F14 C21 1.337(4) . ?
F15 C22 1.324(4) . ?
F16 C22 1.318(4) . ?
F17 C22 1.307(4) . ?
O1 C12 1.340(2) . ?
O1 C13 1.447(2) . ?
O2 C12 1.211(2) . ?
N1 N2 1.216(3) . ?
N1 C10 1.490(3) . ?
N2 N3 1.142(3) . ?
C1 C6 1.390(3) . ?
C1 C2 1.397(2) . ?
C2 C3 1.398(3) . ?
C2 C7 1.492(2) . ?
C3 C4 1.389(3) . ?
C4 C5 1.389(3) . ?
C5 C6 1.389(3) . ?
C7 C8 1.338(3) . ?
C7 C12 1.488(2) . ?
C8 C9 1.512(2) . ?
C8 C11 1.514(2) . ?
C9 C10 1.561(3) . ?
C10 C14 1.536(3) . ?
C10 C11 1.559(2) . ?
C14 C15 1.521(3) . ?
C15 C16 1.540(3) . ?
C16 C17B 1.531(18) . ?
C16 C17 1.551(4) . ?
C17 C18 1.559(5) . ?
C18 C19 1.555(4) . ?
C19 C20 1.550(4) . ?
C20 C21 1.539(4) . ?
C21 C22 1.541(5) . ?
F5B C17B 1.352(18) . ?
F6B C17B 1.371(18) . ?
F7B C18B 1.327(16) . ?
F8B C18B 1.322(13) . ?
F9B C19B 1.303(13) . ?
F10B C19B 1.330(18) . ?
F11B C20B 1.327(11) . ?
F12B C20B 1.341(12) . ?
F13B C21B 1.327(13) . ?
F14B C21B 1.352(13) . ?
F15B C22B 1.346(12) . ?
F16B C22B 1.308(13) . ?
F17B C22B 1.298(13) . ?
C17B C18B 1.520(18) . ?
C18B C19B 1.527(15) . ?
C19B C20B 1.533(15) . ?
C20B C21B 1.524(13) . ?
C21B C22B 1.530(14) . ?

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
C12 O1 C13 114.62(14) . . ?
N2 N1 C10 115.04(16) . . ?
N3 N2 N1 174.6(2) . . ?
C6 C1 C2 120.81(17) . . ?
C1 C2 C3 118.55(16) . . ?
C1 C2 C7 120.31(16) . . ?
C3 C2 C7 121.14(16) . . ?
C4 C3 C2 120.60(17) . . ?
C3 C4 C5 120.29(18) . . ?
C6 C5 C4 119.68(17) . . ?
C5 C6 C1 120.06(18) . . ?
C8 C7 C12 116.51(16) . . ?
C8 C7 C2 122.47(16) . . ?
C12 C7 C2 121.02(16) . . ?
C7 C8 C9 133.25(16) . . ?
C7 C8 C11 134.82(16) . . ?
C9 C8 C11 91.87(14) . . ?
C8 C9 C10 87.77(13) . . ?
N1 C10 C14 110.68(15) . . ?
N1 C10 C11 117.71(15) . . ?
C14 C10 C11 115.56(15) . . ?
N1 C10 C9 112.62(15) . . ?
C14 C10 C9 109.87(15) . . ?
C11 C10 C9 88.35(13) . . ?
C8 C11 C10 87.76(13) . . ?
O2 C12 O1 122.86(16) . . ?
O2 C12 C7 124.54(16) . . ?
O1 C12 C7 112.60(15) . . ?
C15 C14 C10 115.39(16) . . ?
F1 C15 F2 106.11(16) . . ?
F1 C15 C14 111.89(16) . . ?
F2 C15 C14 110.37(17) . . ?
F1 C15 C16 108.20(17) . . ?
F2 C15 C16 107.02(16) . . ?
C14 C15 C16 112.90(16) . . ?
F3 C16 F4 107.98(16) . . ?
F3 C16 C17B 103.9(8) . . ?
F4 C16 C17B 108.1(7) . . ?
F3 C16 C15 108.06(16) . . ?
F4 C16 C15 107.87(16) . . ?
C17B C16 C15 120.4(8) . . ?
F3 C16 C17 108.9(2) . . ?
F4 C16 C17 107.59(19) . . ?
C15 C16 C17 116.2(2) . . ?
F5 C17 F6 108.4(4) . . ?
F5 C17 C16 110.4(2) . . ?
F6 C17 C16 107.3(3) . . ?
F5 C17 C18 108.7(3) . . ?
F6 C17 C18 107.8(3) . . ?
C16 C17 C18 114.0(3) . . ?
F8 C18 F7 108.4(3) . . ?
F8 C18 C19 109.1(3) . . ?
F7 C18 C19 108.2(3) . . ?
F8 C18 C17 109.6(3) . . ?
F7 C18 C17 107.8(3) . . ?
C19 C18 C17 113.5(3) . . ?
F9 C19 F10 106.0(4) . . ?
F9 C19 C20 109.4(4) . . ?
F10 C19 C20 107.8(3) . . ?
F9 C19 C18 111.7(4) . . ?
F10 C19 C18 107.4(3) . . ?
C20 C19 C18 114.1(3) . . ?
F12 C20 F11 108.6(3) . . ?
F12 C20 C21 108.5(3) . . ?
F11 C20 C21 108.0(2) . . ?
F12 C20 C19 109.3(2) . . ?
F11 C20 C19 107.8(3) . . ?
C21 C20 C19 114.6(3) . . ?
F14 C21 F13 109.5(3) . . ?
F14 C21 C20 108.7(3) . . ?
F13 C21 C20 109.1(2) . . ?
F14 C21 C22 107.0(3) . . ?
F13 C21 C22 107.5(3) . . ?
C20 C21 C22 114.9(3) . . ?
F17 C22 F16 109.7(4) . . ?
F17 C22 F15 108.7(3) . . ?
F16 C22 F15 106.8(3) . . ?
F17 C22 C21 110.4(3) . . ?
F16 C22 C21 111.8(3) . . ?
F15 C22 C21 109.3(4) . . ?
F5B C17B F6B 102.3(15) . . ?
F5B C17B C18B 111.7(14) . . ?
F6B C17B C18B 108.1(13) . . ?
F5B C17B C16 104.2(12) . . ?
F6B C17B C16 108.8(13) . . ?
C18B C17B C16 120.3(13) . . ?
F8B C18B F7B 111.2(13) . . ?
F8B C18B C17B 107.1(12) . . ?
F7B C18B C17B 104.6(13) . . ?
F8B C18B C19B 111.1(10) . . ?
F7B C18B C19B 106.0(13) . . ?
C17B C18B C19B 116.7(12) . . ?
F9B C19B F10B 94.9(17) . . ?
F9B C19B C18B 110.9(11) . . ?
F10B C19B C18B 105.5(18) . . ?
F9B C19B C20B 111.8(11) . . ?
F10B C19B C20B 116.5(16) . . ?
C18B C19B C20B 115.3(11) . . ?
F11B C20B F12B 103.4(10) . . ?
F11B C20B C21B 112.2(9) . . ?
F12B C20B C21B 109.2(9) . . ?
F11B C20B C19B 107.2(9) . . ?
F12B C20B C19B 109.4(9) . . ?
C21B C20B C19B 114.9(10) . . ?
F13B C21B F14B 108.3(12) . . ?
F13B C21B C20B 110.9(9) . . ?
F14B C21B C20B 106.8(9) . . ?
F13B C21B C22B 108.5(10) . . ?
F14B C21B C22B 106.8(9) . . ?
C20B C21B C22B 115.4(10) . . ?
F17B C22B F16B 110.2(12) . . ?
F17B C22B F15B 105.2(10) . . ?
F16B C22B F15B 111.0(10) . . ?
F17B C22B C21B 111.2(10) . . ?
F16B C22B C21B 111.1(9) . . ?
F15B C22B C21B 108.0(10) . . ?

_refine_diff_density_max         0.598
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.058



