#------------------------------------------------------------------------------
#$Date: 2022-10-25 23:58:50 +0200 (Tue 25 de Oct de 2022) $
#$Revision: 278781 $
#$URL: svn://www.crystallography.net/cod/cif/7/13/08/7130898.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7130898
loop_
_publ_author_name
'O'Hagan, David'
'Yu, Cihang'
'Cormanich, Rodrigo A.'
'Slawin, Alexandra'
'Cordes, David Bradford'
'Piscelli, Bruno A.'
'Al-Maharik, Nawaf'
_publ_section_title
;
 Unexpected triaxial preferences in some all-syn
 1,3,5-trifluorocyclohexanes
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC05058G
_journal_year                    2022
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C8 H12 F3 N O'
_chemical_formula_sum            'C8 H12 F3 N O'
_chemical_formula_weight         195.19
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-10-07
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-10-07 deposited with the CCDC.	2022-10-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.30(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.161(2)
_cell_length_b                   4.8349(8)
_cell_length_c                   9.983(3)
_cell_measurement_reflns_used    917
_cell_measurement_temperature    125
_cell_measurement_theta_max      68.39
_cell_measurement_theta_min      7.64
_cell_volume                     426.50(18)
_computing_cell_refinement       'CrysAlisPro 1.171.39.8d (Rigaku OD, 2015)'
_computing_data_collection
'CrystalClear-SM Expert 2.1 b45 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.8d (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT Version 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      125
_diffrn_detector                 'hybrid photon counting detector'
_diffrn_detector_area_resol_mean 5.811
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device       'AFC11: Quarter χ 4 circle'
_diffrn_measurement_device_type  'Rigaku XtaLAB P200K'
_diffrn_measurement_method       ω
_diffrn_measurement_specimen_support Loop
_diffrn_radiation_monochromator  'Rigaku Osmic Confocal Optical System'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1421
_diffrn_reflns_av_unetI/netI     0.1422
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4826
_diffrn_reflns_point_group_measured_fraction_full 0.958
_diffrn_reflns_point_group_measured_fraction_max 0.917
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.686
_diffrn_reflns_theta_min         4.592
_diffrn_source                   'Rotating Anode'
_diffrn_source_type              'Rigaku MM-007HF'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.265
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.659
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.8d (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             204
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Dichloromethane/toluene'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.358
_refine_diff_density_min         -0.606
_refine_diff_density_rms         0.212
_refine_ls_abs_structure_details
;
 The calculated value of the Flack parameter, and its SU were found to be
 meaningless due to weak anomalous scattering by the crystal.  They were
 removed from the CIF.
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.442
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         1619
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.442
_refine_ls_R_factor_all          0.2287
_refine_ls_R_factor_gt           0.1848
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4092
_refine_ls_wR_factor_ref         0.4428
_reflns_Friedel_coverage         0.699
_reflns_Friedel_fraction_full    0.915
_reflns_Friedel_fraction_max     0.862
_reflns_number_gt                946
_reflns_number_total             1619
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc05058g2.cif
_cod_data_source_block           9
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      P21
_cod_database_code               7130898
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.987
_shelx_estimated_absorpt_t_min   0.786
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H) groups
 At 1.5 times of:
  All N(H) groups
2. Restrained distances
 N7-H7
 0.98 with sigma of 0.02
3.a Ternary CH refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C6(H6)
3.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C5(H5A,H5B)
3.c Aromatic/amide H refined with riding coordinates:
 N7(H7)
3.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C)
;
_shelx_res_file
;
TITL cydh62
    shelxl.res
    created by SHELXL-2018/3 at 12:49:23 on 18-Aug-2022
CELL  1.54184 9.16100 4.83490 9.98300 90.000 105.300 90.000
ZERR  2 0.00200 0.00080 0.00300 0.000 0.030 0.000
LATT -1
SYMM    -X, 1/2+Y,    -Z
SFAC C H F N O
UNIT 16 24 6 2 2
L.S. 5
FMAP 2
PLAN 5
BOND $H
HTAB
EQIV $1 x, y+1, z
HTAB N7 O8_$1
CONF
LIST 4
TEMP -148.0
ACTA
SIZE 0.200 0.020 0.010
DFIX 0.9800 0.0200 N7 H7
WGHT    0.200000
FVAR       1.49291
F2    3    0.866363    0.847615    0.371069    11.00000    0.18665    0.06501 =
         0.13458   -0.00909    0.06125   -0.00821
F4    3    0.645012    0.844459    0.114273    11.00000    0.07000    0.03963 =
         0.08069    0.01201    0.02142   -0.00213
F6    3    0.565849    0.856022    0.369138    11.00000    0.14319    0.06129 =
         0.13155   -0.01561    0.04074    0.01102
O8    5    0.804934    0.143568    0.679517    11.00000    0.06918    0.03672 =
         0.06508    0.00348    0.01398    0.00243
N7    4    0.775097    0.566240    0.584227    11.00000    0.04965    0.04241 =
         0.04978    0.00080    0.01381    0.00130
AFIX  43  0.9800
H7    2    0.778357    0.765217    0.603498    11.00000   -1.50000
AFIX   0
C1    1    0.735411    0.496262    0.443410    11.00000    0.04426    0.06144 =
         0.05298   -0.00007    0.01534    0.00365
AFIX  13
H1    2    0.733812    0.289463    0.443974    11.00000   -1.20000
AFIX   0
C2    1    0.849689    0.564237    0.366331    11.00000    0.03812    0.04461 =
         0.06351   -0.00243    0.01710   -0.00462
AFIX  13
H2    2    0.948422    0.476757    0.414769    11.00000   -1.20000
AFIX   0
C3    1    0.808678    0.481497    0.215097    11.00000    0.05673    0.06422 =
         0.05035    0.00396    0.02532   -0.00043
AFIX  23
H3A   2    0.878769    0.573175    0.168714    11.00000   -1.20000
H3B   2    0.821502    0.279121    0.208256    11.00000   -1.20000
AFIX   0
C4    1    0.648812    0.558167    0.141103    11.00000    0.03479    0.03989 =
         0.05800    0.00338    0.01793    0.00697
AFIX  13
H4    2    0.622131    0.460236    0.049632    11.00000   -1.20000
AFIX   0
C5    1    0.529728    0.488581    0.214224    11.00000    0.02797    0.05505 =
         0.06293    0.00330    0.01291    0.00398
AFIX  23
H5A   2    0.433949    0.581460    0.166054    11.00000   -1.20000
H5B   2    0.511567    0.286542    0.208662    11.00000   -1.20000
AFIX   0
C6    1    0.573333    0.574826    0.363964    11.00000    0.02973    0.05749 =
         0.06433    0.00136    0.02109    0.00179
AFIX  13
H6    2    0.500527    0.492801    0.411931    11.00000   -1.20000
AFIX   0
C8    1    0.808194    0.409655    0.693089    11.00000    0.05335    0.01120 =
         0.07486    0.00077    0.01373    0.00218
C9    1    0.852236    0.529017    0.833753    11.00000    0.07437    0.02834 =
         0.04470    0.00892    0.01354    0.00184
AFIX 137
H9A   2    0.774418    0.486771    0.881796    11.00000   -1.20000
H9B   2    0.862513    0.730003    0.827360    11.00000   -1.20000
H9C   2    0.949086    0.449709    0.885710    11.00000   -1.20000
AFIX   0
HKLF 4




REM  cydh62
REM wR2 = 0.4428, GooF = S = 1.442, Restrained GooF = 1.441 for all data
REM R1 = 0.1848 for 946 Fo > 4sig(Fo) and 0.2287 for all 1619 data
REM 119 parameters refined using 2 restraints

END

WGHT      0.2000      0.0000

REM Instructions for potential hydrogen bonds
HTAB N7 O8_$1
EQIV $2 x, y-1, z
HTAB C1 F6_$2
EQIV $3 -x+2, y-1/2, -z+1
HTAB C2 F2_$3
HTAB C3 F2_$2
EQIV $4 -x+1, y-1/2, -z
HTAB C4 F4_$4
HTAB C5 F6_$2
EQIV $5 -x+1, y-1/2, -z+1
HTAB C6 F6_$5
HTAB C9 O8_$1

REM Highest difference peak  1.358,  deepest hole -0.606,  1-sigma level  0.212
Q1    1   0.6538  0.2250  0.1191  11.00000  0.05    1.36
Q2    1   0.5789  0.5054  0.3715  11.00000  0.05    0.96
Q3    1   0.8064  0.7185  0.6916  11.00000  0.05    0.96
Q4    1   0.7964  0.4973  0.6859  11.00000  0.05    0.95
Q5    1   0.8633  0.2252  0.3647  11.00000  0.05    0.90
;
_shelx_res_checksum              56977
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
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
F2 F 0.866(2) 0.848(3) 0.3711(17) 0.125(5) Uani 1 1 d . . . . .
F4 F 0.6450(10) 0.8445(16) 0.1143(10) 0.063(3) Uani 1 1 d . . . . .
F6 F 0.5658(17) 0.856(3) 0.3691(16) 0.111(5) Uani 1 1 d . . . . .
O8 O 0.8049(12) 0.144(2) 0.6795(11) 0.058(3) Uani 1 1 d . . . . .
N7 N 0.7751(13) 0.566(2) 0.5842(11) 0.047(3) Uani 1 1 d D . . . .
H7 H 0.778357 0.765219 0.603498 0.071 Uiso 1 1 calc DR U . . .
C1 C 0.7354(15) 0.496(3) 0.4434(14) 0.052(4) Uani 1 1 d . . . . .
H1 H 0.733812 0.289464 0.443974 0.063 Uiso 1 1 calc R U . . .
C2 C 0.8497(15) 0.564(3) 0.3663(15) 0.048(3) Uani 1 1 d . . . . .
H2 H 0.948422 0.476759 0.414769 0.058 Uiso 1 1 calc R U . . .
C3 C 0.8087(17) 0.481(3) 0.2151(15) 0.055(4) Uani 1 1 d . . . . .
H3A H 0.878769 0.573177 0.168714 0.066 Uiso 1 1 calc R U . . .
H3B H 0.821502 0.279122 0.208256 0.066 Uiso 1 1 calc R U . . .
C4 C 0.6488(14) 0.558(3) 0.1411(14) 0.043(3) Uani 1 1 d . . . . .
H4 H 0.622131 0.460238 0.049632 0.052 Uiso 1 1 calc R U . . .
C5 C 0.5297(14) 0.489(3) 0.2142(15) 0.048(3) Uani 1 1 d . . . . .
H5A H 0.433949 0.581461 0.166054 0.058 Uiso 1 1 calc R U . . .
H5B H 0.511567 0.286544 0.208662 0.058 Uiso 1 1 calc R U . . .
C6 C 0.5733(14) 0.575(3) 0.3640(15) 0.049(3) Uani 1 1 d . . . . .
H6 H 0.500527 0.492802 0.411931 0.059 Uiso 1 1 calc R U . . .
C8 C 0.8082(15) 0.410(2) 0.6931(15) 0.047(3) Uani 1 1 d . . . . .
C9 C 0.8522(18) 0.529(2) 0.8338(13) 0.050(3) Uani 1 1 d . . . . .
H9A H 0.774418 0.486772 0.881796 0.059 Uiso 1 1 calc R U . . .
H9B H 0.862513 0.730005 0.827360 0.059 Uiso 1 1 calc R U . . .
H9C H 0.949086 0.449710 0.885710 0.059 Uiso 1 1 calc R U . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
F2 0.187(14) 0.065(7) 0.135(12) -0.009(7) 0.061(11) -0.008(8)
F4 0.070(6) 0.040(4) 0.081(6) 0.012(3) 0.021(5) -0.002(4)
F6 0.143(11) 0.061(6) 0.132(12) -0.016(6) 0.041(9) 0.011(7)
O8 0.069(7) 0.037(5) 0.065(6) 0.003(4) 0.014(5) 0.002(4)
N7 0.050(6) 0.042(6) 0.050(6) 0.001(5) 0.014(5) 0.001(5)
C1 0.044(8) 0.061(9) 0.053(8) 0.000(7) 0.015(7) 0.004(6)
C2 0.038(7) 0.045(7) 0.064(8) -0.002(6) 0.017(6) -0.005(6)
C3 0.057(9) 0.064(9) 0.050(8) 0.004(6) 0.025(7) 0.000(7)
C4 0.035(6) 0.040(6) 0.058(7) 0.003(5) 0.018(5) 0.007(5)
C5 0.028(7) 0.055(8) 0.063(9) 0.003(6) 0.013(6) 0.004(6)
C6 0.030(6) 0.057(8) 0.064(8) 0.001(6) 0.021(6) 0.002(6)
C8 0.053(8) 0.011(5) 0.075(9) 0.001(5) 0.014(7) 0.002(5)
C9 0.074(9) 0.028(6) 0.045(7) 0.009(5) 0.014(6) 0.002(6)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 N7 H7 114.9 . . ?
C8 N7 H7 114.9 . . ?
C8 N7 C1 130.1(12) . . ?
N7 C1 H1 103.7 . . ?
N7 C1 C2 115.7(11) . . ?
N7 C1 C6 114.8(12) . . ?
C2 C1 H1 103.7 . . ?
C2 C1 C6 113.2(12) . . ?
C6 C1 H1 103.7 . . ?
F2 C2 C1 106.7(14) . . ?
F2 C2 H2 109.0 . . ?
F2 C2 C3 107.1(13) . . ?
C1 C2 H2 109.0 . . ?
C1 C2 C3 115.7(12) . . ?
C3 C2 H2 109.0 . . ?
C2 C3 H3A 109.1 . . ?
C2 C3 H3B 109.1 . . ?
H3A C3 H3B 107.9 . . ?
C4 C3 C2 112.3(12) . . ?
C4 C3 H3A 109.1 . . ?
C4 C3 H3B 109.1 . . ?
F4 C4 C3 107.9(11) . . ?
F4 C4 H4 107.7 . . ?
F4 C4 C5 109.1(11) . . ?
C3 C4 H4 107.7 . . ?
C5 C4 C3 116.4(12) . . ?
C5 C4 H4 107.7 . . ?
C4 C5 H5A 109.1 . . ?
C4 C5 H5B 109.1 . . ?
H5A C5 H5B 107.8 . . ?
C6 C5 C4 112.7(11) . . ?
C6 C5 H5A 109.1 . . ?
C6 C5 H5B 109.1 . . ?
F6 C6 C1 106.2(13) . . ?
F6 C6 C5 108.2(13) . . ?
F6 C6 H6 109.3 . . ?
C1 C6 H6 109.3 . . ?
C5 C6 C1 114.4(11) . . ?
C5 C6 H6 109.3 . . ?
O8 C8 C9 118.9(12) . . ?
N7 C8 O8 120.0(13) . . ?
N7 C8 C9 121.1(10) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
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
F2 C2 1.38(2) . ?
F4 C4 1.409(15) . ?
F6 C6 1.36(2) . ?
O8 C8 1.293(14) . ?
N7 H7 0.9800 . ?
N7 C1 1.398(19) . ?
N7 C8 1.293(17) . ?
C1 H1 1.0000 . ?
C1 C2 1.49(2) . ?
C1 C6 1.535(19) . ?
C2 H2 1.0000 . ?
C2 C3 1.51(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.50(2) . ?
C4 H4 1.0000 . ?
C4 C5 1.502(18) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.50(2) . ?
C6 H6 1.0000 . ?
C8 C9 1.473(19) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
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
N7 H7 O8 0.98 1.97 2.938(15) 168.8 1_565 yes
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
F2 C2 C3 C4 -73.2(16) . . . . ?
F4 C4 C5 C6 -75.2(14) . . . . ?
N7 C1 C2 F2 -62.6(17) . . . . ?
N7 C1 C2 C3 178.4(13) . . . . ?
N7 C1 C6 F6 63.1(17) . . . . ?
N7 C1 C6 C5 -177.6(12) . . . . ?
C1 N7 C8 O8 -1(2) . . . . ?
C1 N7 C8 C9 177.9(14) . . . . ?
C1 C2 C3 C4 45.6(17) . . . . ?
C2 C1 C6 F6 -72.8(16) . . . . ?
C2 C1 C6 C5 46.4(17) . . . . ?
C2 C3 C4 F4 76.9(14) . . . . ?
C2 C3 C4 C5 -46.2(18) . . . . ?
C3 C4 C5 C6 47.3(18) . . . . ?
C4 C5 C6 F6 71.7(15) . . . . ?
C4 C5 C6 C1 -46.4(17) . . . . ?
C6 C1 C2 F2 72.9(16) . . . . ?
C6 C1 C2 C3 -46.1(17) . . . . ?
C8 N7 C1 C2 -110.6(18) . . . . ?
C8 N7 C1 C6 114.6(17) . . . . ?
