#------------------------------------------------------------------------------
#$Date: 2023-06-05 07:21:16 +0300 (Mon, 05 Jun 2023) $
#$Revision: 284253 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/66/7246669.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_7246669
loop_
_publ_author_name
'Kharraz, Haia'
'Hachem, Hadi'
'Le Gal, Yann'
'Roisnel, Thierry'
'Jeannin, Olivier'
'Barrière, Frédéric'
'Guizouarn, Thierry'
'Lorcy, Dominique'
_publ_section_title
;
 Non-covalent interactions in neutral and oxidized tetrathiafulvalenes
;
_journal_issue                   19
_journal_name_full               CrystEngComm
_journal_page_first              2946
_journal_page_last               2958
_journal_paper_doi               10.1039/D3CE00257H
_journal_volume                  25
_journal_year                    2023
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C9 H7 N S7, C12 F4 N4'
_chemical_formula_sum            'C21 H7 F4 N5 S7'
_chemical_formula_weight         629.74
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2023-03-01 deposited with the CCDC.	2023-04-25 downloaded from the CCDC.
;
_cell_angle_alpha                100.797(12)
_cell_angle_beta                 91.933(13)
_cell_angle_gamma                92.390(9)
_cell_formula_units_Z            2
_cell_length_a                   7.1063(15)
_cell_length_b                   12.405(3)
_cell_length_c                   13.462(4)
_cell_measurement_reflns_used    7034
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.4706
_cell_measurement_theta_min      2.4818
_cell_measurement_wavelength     0.710730
_cell_volume                     1163.7(5)
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_collection       'Bruker APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics
;
   'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2020)'
;
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2021)'
_computing_structure_refinement  'SHELXL-2019_2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 CMOS-PHOTON70
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_orient_matrix_UB_11      0.0478139
_diffrn_orient_matrix_UB_12      0.0273702
_diffrn_orient_matrix_UB_13      0.0713491
_diffrn_orient_matrix_UB_21      -0.0486759
_diffrn_orient_matrix_UB_22      -0.0699787
_diffrn_orient_matrix_UB_23      0.0190151
_diffrn_orient_matrix_UB_31      0.1233306
_diffrn_orient_matrix_UB_32      -0.0334504
_diffrn_orient_matrix_UB_33      -0.0166024
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_av_unetI/netI     0.0470
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            24703
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.525
_diffrn_reflns_theta_min         2.050
_diffrn_source_current           1.00
_diffrn_source_power             50.0
_diffrn_source_voltage           50.00
_exptl_absorpt_coefficient_mu    0.735
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.846
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.797
_exptl_crystal_description       board
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.330
_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         5303
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0436
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0304P)²+1.6956P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0899
_refine_ls_wR_factor_ref         0.0964
_reflns_number_gt                4361
_reflns_number_total             5303
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d3ce00257h2.cif
_cod_data_source_block           TTFHTCNQF4
_cod_depositor_comments
'Adding full bibliography for 7246664--7246672.cif.'
_cod_original_cell_volume        1163.7(6)
_cod_database_code               7246669
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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
S1 S 0.83472(10) 0.65361(6) 0.68280(5) 0.02400(16) Uani 1 1 d . . . . .
S2 S 0.93768(11) 0.86343(6) 0.86452(5) 0.02805(17) Uani 1 1 d . . . . .
S3 S 0.77929(9) 0.81724(5) 0.54626(5) 0.01781(14) Uani 1 1 d . . . . .
S4 S 0.87202(10) 1.00411(5) 0.70796(5) 0.02041(15) Uani 1 1 d . . . . .
S5 S 0.70130(9) 0.98495(5) 0.39262(5) 0.01844(14) Uani 1 1 d . . . . .
S6 S 0.80330(10) 1.17035(5) 0.56275(5) 0.02109(15) Uani 1 1 d . . . . .
S7A S 0.62929(14) 1.16753(8) 0.26381(7) 0.0230(2) Uani 0.865(3) 1 d . . P A 1
N9A N 0.7216(5) 1.3070(3) 0.4311(3) 0.0230(2) Uani 0.865(3) 1 d . . P A 1
C10A C 0.6674(5) 1.2991(3) 0.3351(3) 0.0264(8) Uani 0.865(3) 1 d . . P A 1
H10A H 0.650170 1.362472 0.306269 0.032 Uiso 0.865(3) 1 calc R U P A 1
N9B N 0.628(4) 1.145(2) 0.2869(18) 0.0230(2) Uani 0.135(3) 1 d . . P A 2
S7B S 0.6900(8) 1.3202(5) 0.4070(5) 0.0230(2) Uani 0.135(3) 1 d . . P A 2
C10B C 0.623(3) 1.250(2) 0.2920(19) 0.0264(8) Uani 0.135(3) 1 d . . P A 2
H10B H 0.584990 1.283242 0.236879 0.032 Uiso 0.135(3) 1 calc R U P A 2
C1 C 0.7748(5) 0.5775(2) 0.5578(2) 0.0324(7) Uani 1 1 d . . . . .
H1A H 0.653937 0.600717 0.533906 0.049 Uiso 1 1 calc R U . . .
H1B H 0.764536 0.498835 0.559468 0.049 Uiso 1 1 calc R U . . .
H1C H 0.873118 0.591412 0.511827 0.049 Uiso 1 1 calc R U . . .
C2 C 0.8354(3) 0.7880(2) 0.66419(18) 0.0179(5) Uani 1 1 d . . . . .
C3 C 0.8754(4) 0.8760(2) 0.74079(19) 0.0200(5) Uani 1 1 d . . . . .
C4 C 0.7668(4) 0.9445(3) 0.9366(2) 0.0329(7) Uani 1 1 d . . . . .
H4A H 0.779326 1.020385 0.925671 0.049 Uiso 1 1 calc R U . . .
H4B H 0.788577 0.943532 1.008670 0.049 Uiso 1 1 calc R U . . .
H4C H 0.639661 0.913841 0.914615 0.049 Uiso 1 1 calc R U . . .
C5 C 0.8034(3) 0.9580(2) 0.58404(18) 0.0163(5) Uani 1 1 d . . . . .
C6 C 0.7745(3) 1.0306(2) 0.51895(18) 0.0165(5) Uani 1 1 d . . . . .
C7 C 0.6868(4) 1.1171(2) 0.36965(19) 0.0197(5) Uani 1 1 d . . . . .
C8 C 0.7297(4) 1.2023(2) 0.4483(2) 0.0203(5) Uani 1 1 d . . . . .
C11 C 0.4760(4) 0.7102(2) 0.18133(19) 0.0199(5) Uani 1 1 d . . . . .
C12 C 0.5196(4) 0.6871(2) 0.2795(2) 0.0227(6) Uani 1 1 d . . . . .
N13 N 0.5524(4) 0.6739(2) 0.36021(18) 0.0344(6) Uani 1 1 d . . . . .
C14 C 0.5170(4) 0.8215(2) 0.1755(2) 0.0247(6) Uani 1 1 d . . . . .
N15 N 0.5576(4) 0.9133(2) 0.17911(19) 0.0338(6) Uani 1 1 d . . . . .
C16 C 0.3879(3) 0.6309(2) 0.10312(18) 0.0177(5) Uani 1 1 d . . . . .
C17 C 0.3212(4) 0.6544(2) 0.00933(19) 0.0184(5) Uani 1 1 d . . . . .
C18 C 0.2337(4) 0.5769(2) -0.06448(18) 0.0180(5) Uani 1 1 d . . . . .
C19 C 0.2047(3) 0.4653(2) -0.05704(18) 0.0168(5) Uani 1 1 d . . . . .
C20 C 0.2749(3) 0.4421(2) 0.03578(18) 0.0175(5) Uani 1 1 d . . . . .
C21 C 0.3588(4) 0.5194(2) 0.11034(18) 0.0184(5) Uani 1 1 d . . . . .
F22 F 0.3441(2) 0.75705(13) -0.00747(12) 0.0258(4) Uani 1 1 d . . . . .
F23 F 0.1738(2) 0.60865(13) -0.14977(11) 0.0253(4) Uani 1 1 d . . . . .
F24 F 0.2625(2) 0.33794(13) 0.05063(11) 0.0260(4) Uani 1 1 d . . . . .
F25 F 0.4255(2) 0.48576(13) 0.19354(11) 0.0246(3) Uani 1 1 d . . . . .
C26 C 0.1192(4) 0.3834(2) -0.13419(19) 0.0198(5) Uani 1 1 d . . . . .
C27 C 0.0550(4) 0.4033(2) -0.2307(2) 0.0240(6) Uani 1 1 d . . . . .
N28 N -0.0012(4) 0.4103(2) -0.30970(19) 0.0356(6) Uani 1 1 d . . . . .
C29 C 0.0676(4) 0.2750(2) -0.12010(19) 0.0217(6) Uani 1 1 d . . . . .
N30 N 0.0194(4) 0.1873(2) -0.11338(18) 0.0299(6) Uani 1 1 d . . . . .
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'
S S 0.1246 0.1234 '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
C2 S1 C1 102.01(13) . . ?
C3 S2 C4 102.18(13) . . ?
C5 S3 C2 95.47(12) . . ?
C5 S4 C3 96.10(13) . . ?
C7 S5 C6 93.08(13) . . ?
C6 S6 C8 93.51(13) . . ?
C7 S7A C10A 88.32(15) . . ?
C10A N9A C8 106.7(3) . . ?
N9A C10A S7A 117.0(3) . . ?
N9A C10A H10A 121.5 . . ?
S7A C10A H10A 121.5 . . ?
C7 N9B C10B 114(2) . . ?
C10B S7B C8 91.0(9) . . ?
N9B C10B S7B 112.0(19) . . ?
N9B C10B H10B 124.0 . . ?
S7B C10B H10B 124.0 . . ?
S1 C1 H1A 109.5 . . ?
S1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
S1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 S3 116.5(2) . . ?
C3 C2 S1 122.6(2) . . ?
S3 C2 S1 120.86(15) . . ?
C2 C3 S4 116.2(2) . . ?
C2 C3 S2 123.4(2) . . ?
S4 C3 S2 120.38(16) . . ?
S2 C4 H4A 109.5 . . ?
S2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
S2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 S4 121.1(2) . . ?
C6 C5 S3 123.22(19) . . ?
S4 C5 S3 115.62(15) . . ?
C5 C6 S6 120.27(19) . . ?
C5 C6 S5 121.7(2) . . ?
S6 C6 S5 118.01(15) . . ?
N9B C7 C8 115.3(12) . . ?
C8 C7 S7A 109.5(2) . . ?
N9B C7 S5 126.8(12) . . ?
C8 C7 S5 117.8(2) . . ?
S7A C7 S5 132.78(17) . . ?
C7 C8 N9A 118.5(3) . . ?
C7 C8 S7B 107.7(3) . . ?
C7 C8 S6 117.6(2) . . ?
N9A C8 S6 123.8(2) . . ?
S7B C8 S6 134.7(3) . . ?
C16 C11 C14 125.0(2) . . ?
C16 C11 C12 122.1(2) . . ?
C14 C11 C12 112.7(2) . . ?
N13 C12 C11 176.6(3) . . ?
N15 C14 C11 174.0(3) . . ?
C11 C16 C21 123.0(2) . . ?
C11 C16 C17 123.7(2) . . ?
C21 C16 C17 113.3(2) . . ?
F22 C17 C18 118.3(2) . . ?
F22 C17 C16 119.0(2) . . ?
C18 C17 C16 122.7(2) . . ?
F23 C18 C17 117.7(2) . . ?
F23 C18 C19 118.5(2) . . ?
C17 C18 C19 123.8(2) . . ?
C26 C19 C20 122.4(2) . . ?
C26 C19 C18 124.5(2) . . ?
C20 C19 C18 113.1(2) . . ?
F24 C20 C21 117.8(2) . . ?
F24 C20 C19 118.9(2) . . ?
C21 C20 C19 123.3(2) . . ?
F25 C21 C20 117.3(2) . . ?
F25 C21 C16 118.8(2) . . ?
C20 C21 C16 123.7(2) . . ?
C19 C26 C29 123.4(2) . . ?
C19 C26 C27 123.7(2) . . ?
C29 C26 C27 112.5(2) . . ?
N28 C27 C26 174.3(3) . . ?
N30 C29 C26 176.2(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C2 1.732(3) . ?
S1 C1 1.797(3) . ?
S2 C3 1.746(3) . ?
S2 C4 1.801(3) . ?
S3 C5 1.725(3) . ?
S3 C2 1.731(3) . ?
S4 C5 1.706(3) . ?
S4 C3 1.728(3) . ?
S5 C7 1.731(3) . ?
S5 C6 1.743(3) . ?
S6 C6 1.725(3) . ?
S6 C8 1.731(3) . ?
S7A C7 1.704(3) . ?
S7A C10A 1.737(4) . ?
N9A C10A 1.322(5) . ?
N9A C8 1.365(4) . ?
C10A H10A 0.9500 . ?
N9B C7 1.29(2) . ?
N9B C10B 1.30(3) . ?
S7B C10B 1.67(3) . ?
S7B C8 1.690(6) . ?
C10B H10B 0.9500 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.367(4) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.385(4) . ?
C7 C8 1.364(4) . ?
C11 C16 1.409(4) . ?
C11 C14 1.417(4) . ?
C11 C12 1.431(4) . ?
C12 N13 1.146(4) . ?
C14 N15 1.154(4) . ?
C16 C21 1.411(4) . ?
C16 C17 1.419(3) . ?
C17 F22 1.339(3) . ?
C17 C18 1.359(4) . ?
C18 F23 1.343(3) . ?
C18 C19 1.414(4) . ?
C19 C26 1.411(4) . ?
C19 C20 1.413(3) . ?
C20 F24 1.344(3) . ?
C20 C21 1.354(4) . ?
C21 F25 1.345(3) . ?
C26 C29 1.427(4) . ?
C26 C27 1.431(4) . ?
C27 N28 1.143(4) . ?
C29 N30 1.148(4) . ?
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
C8 N9A C10A S7A -1.0(4) . . . . ?
C7 S7A C10A N9A 0.7(3) . . . . ?
C7 N9B C10B S7B -2(3) . . . . ?
C8 S7B C10B N9B 1.0(19) . . . . ?
C5 S3 C2 C3 0.3(2) . . . . ?
C5 S3 C2 S1 178.86(16) . . . . ?
C1 S1 C2 C3 -179.8(2) . . . . ?
C1 S1 C2 S3 1.7(2) . . . . ?
S3 C2 C3 S4 -2.1(3) . . . . ?
S1 C2 C3 S4 179.32(14) . . . . ?
S3 C2 C3 S2 -179.25(14) . . . . ?
S1 C2 C3 S2 2.2(3) . . . . ?
C5 S4 C3 C2 2.8(2) . . . . ?
C5 S4 C3 S2 -179.98(16) . . . . ?
C4 S2 C3 C2 -125.0(2) . . . . ?
C4 S2 C3 S4 58.0(2) . . . . ?
C3 S4 C5 C6 179.0(2) . . . . ?
C3 S4 C5 S3 -2.58(17) . . . . ?
C2 S3 C5 C6 -179.9(2) . . . . ?
C2 S3 C5 S4 1.67(16) . . . . ?
S4 C5 C6 S6 -1.2(3) . . . . ?
S3 C5 C6 S6 -179.52(14) . . . . ?
S4 C5 C6 S5 -179.11(14) . . . . ?
S3 C5 C6 S5 2.6(3) . . . . ?
C8 S6 C6 C5 -175.9(2) . . . . ?
C8 S6 C6 S5 2.13(17) . . . . ?
C7 S5 C6 C5 176.8(2) . . . . ?
C7 S5 C6 S6 -1.16(17) . . . . ?
C10B N9B C7 C8 1(3) . . . . ?
C10B N9B C7 S5 176.6(15) . . . . ?
C10A S7A C7 C8 -0.2(2) . . . . ?
C10A S7A C7 S5 -179.5(2) . . . . ?
C6 S5 C7 N9B -175.9(15) . . . . ?
C6 S5 C7 C8 -0.7(2) . . . . ?
C6 S5 C7 S7A 178.6(2) . . . . ?
S7A C7 C8 N9A -0.4(3) . . . . ?
S5 C7 C8 N9A 179.1(2) . . . . ?
N9B C7 C8 S7B -0.6(14) . . . . ?
S5 C7 C8 S7B -176.3(3) . . . . ?
N9B C7 C8 S6 178.1(13) . . . . ?
S7A C7 C8 S6 -177.07(14) . . . . ?
S5 C7 C8 S6 2.4(3) . . . . ?
C10A N9A C8 C7 0.9(4) . . . . ?
C10A N9A C8 S6 177.3(2) . . . . ?
C10B S7B C8 C7 -0.2(8) . . . . ?
C10B S7B C8 S6 -178.6(8) . . . . ?
C6 S6 C8 C7 -2.6(2) . . . . ?
C6 S6 C8 N9A -179.1(3) . . . . ?
C6 S6 C8 S7B 175.6(4) . . . . ?
C14 C11 C16 C21 176.5(2) . . . . ?
C12 C11 C16 C21 -8.8(4) . . . . ?
C14 C11 C16 C17 -2.9(4) . . . . ?
C12 C11 C16 C17 171.7(2) . . . . ?
C11 C16 C17 F22 0.8(4) . . . . ?
C21 C16 C17 F22 -178.7(2) . . . . ?
C11 C16 C17 C18 -178.9(2) . . . . ?
C21 C16 C17 C18 1.6(4) . . . . ?
F22 C17 C18 F23 -0.6(3) . . . . ?
C16 C17 C18 F23 179.1(2) . . . . ?
F22 C17 C18 C19 178.5(2) . . . . ?
C16 C17 C18 C19 -1.8(4) . . . . ?
F23 C18 C19 C26 1.1(4) . . . . ?
C17 C18 C19 C26 -178.0(2) . . . . ?
F23 C18 C19 C20 179.6(2) . . . . ?
C17 C18 C19 C20 0.5(4) . . . . ?
C26 C19 C20 F24 1.1(4) . . . . ?
C18 C19 C20 F24 -177.5(2) . . . . ?
C26 C19 C20 C21 179.4(2) . . . . ?
C18 C19 C20 C21 0.9(4) . . . . ?
F24 C20 C21 F25 0.7(3) . . . . ?
C19 C20 C21 F25 -177.6(2) . . . . ?
F24 C20 C21 C16 177.4(2) . . . . ?
C19 C20 C21 C16 -1.0(4) . . . . ?
C11 C16 C21 F25 -3.2(4) . . . . ?
C17 C16 C21 F25 176.3(2) . . . . ?
C11 C16 C21 C20 -179.8(2) . . . . ?
C17 C16 C21 C20 -0.3(4) . . . . ?
C20 C19 C26 C29 10.7(4) . . . . ?
C18 C19 C26 C29 -170.9(2) . . . . ?
C20 C19 C26 C27 -176.9(2) . . . . ?
C18 C19 C26 C27 1.4(4) . . . . ?
