#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/26/2232691.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2232691
loop_
_publ_author_name
'Valkonen, Arto'
'Kolehmainen, Erkki'
'Ośmiałowski, Borys'
_publ_section_title
;
 N²,N²,N⁶,N⁶-Tetrakis(2,3,4,5,6-pentafluorobenzoyl)pyridine-2,6-diamine
;
_journal_coeditor_code           GK2434
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3429
_journal_page_last               o3430
_journal_paper_doi               10.1107/S1600536811048768
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C33 H3 F20 N3 O4'
_chemical_formula_moiety         'C33 H3 F20 N3 O4'
_chemical_formula_sum            'C33 H3 F20 N3 O4'
_chemical_formula_weight         885.38
_chemical_name_systematic
;
N²,N²,N⁶,N⁶-
Tetrakis(2,3,4,5,6-pentafluorobenzoyl)pyridine-2,6-diamine
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 100.5850(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.2370(5)
_cell_length_b                   6.39400(10)
_cell_length_c                   23.1045(5)
_cell_measurement_reflns_used    4030
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      28.283
_cell_measurement_theta_min      0.407
_cell_volume                     3083.96(11)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Bruker, 2008)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and Mercury (Macrae et al., 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2005)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
'Bruker--Nonius KappaCCD with an APEXII detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_sigmaI/netI    0.0425
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            7138
_diffrn_reflns_theta_full        28.18
_diffrn_reflns_theta_max         28.18
_diffrn_reflns_theta_min         1.79
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.208
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.907
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1736
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.351
_refine_diff_density_min         -0.424
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     366
_refine_ls_number_reflns         3785
_refine_ls_number_restraints     97
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0908
_refine_ls_R_factor_gt           0.0573
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0381P)²+7.2159P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1162
_refine_ls_wR_factor_ref         0.1325
_reflns_number_gt                2526
_reflns_number_total             3785
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            gk2434.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2232691
_cod_database_fobs_code          2232691
loop_
_symmetry_equiv_pos_as_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'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_disorder_assembly
_atom_site_disorder_group
F F1 0.86727(7) 0.9378(2) 0.69841(7) 0.0376(4) Uani d . 1 1 . .
F F2 0.78577(10) 0.8370(3) 0.59909(7) 0.0616(5) Uani d . 1 1 A .
F F3 0.72661(9) 0.4583(3) 0.58930(7) 0.0579(5) Uani d . 1 1 . .
F F4 0.75118(6) 0.1782(2) 0.67885(7) 0.0362(4) Uani d . 1 1 A .
F F5 0.82680(7) 0.2875(2) 0.78079(6) 0.0345(4) Uani d . 1 1 . .
O O1 0.87489(9) 0.8475(3) 0.82339(8) 0.0380(4) Uani d . 1 1 . .
N N7 0.93905(9) 0.5589(3) 0.82488(9) 0.0330(5) Uani d D 1 1 . .
N N1 1.0000 0.5463(4) 0.7500 0.0278(6) Uani d S 1 2 . .
C C2 0.97130(10) 0.4368(4) 0.78664(11) 0.0303(5) Uani d . 1 1 A .
C C3 0.97017(12) 0.2207(4) 0.78901(14) 0.0392(7) Uani d . 1 1 . .
H H3 0.9496 0.1495 0.8165 0.047 Uiso calc R 1 1 A .
C C4 1.0000 0.1126(6) 0.7500 0.0450(11) Uani d S 1 2 . .
H H4 1.0000 -0.0360 0.7500 0.054 Uiso calc SR 1 2 . .
C C8 0.88798(11) 0.6875(4) 0.80002(11) 0.0295(5) Uani d . 1 1 A .
C C9 0.84960(10) 0.6158(4) 0.74248(10) 0.0253(5) Uani d . 1 1 . .
C C10 0.83779(11) 0.7515(4) 0.69504(11) 0.0293(5) Uani d . 1 1 A .
C C11 0.79688(13) 0.6999(4) 0.64361(11) 0.0373(6) Uani d . 1 1 . .
C C12 0.76727(13) 0.5075(4) 0.63878(11) 0.0368(6) Uani d . 1 1 A .
C C13 0.77919(11) 0.3668(4) 0.68450(11) 0.0294(5) Uani d . 1 1 . .
C C14 0.81941(10) 0.4222(4) 0.73576(10) 0.0257(5) Uani d . 1 1 A .
O O2 1.02137(19) 0.5421(8) 0.9007(2) 0.0851(16) Uani d PDU 0.773(2) 1 A 1
C C15 0.9663(3) 0.5901(8) 0.8850(2) 0.0484(16) Uani d PDU 0.773(2) 1 A 1
F F6 0.96821(11) 0.9929(4) 0.93716(10) 0.0545(6) Uani d P 0.773(2) 1 A 1
F F7 0.90327(13) 1.0815(4) 1.02541(11) 0.0641(8) Uani d P 0.773(2) 1 A 1
F F8 0.82644(14) 0.7899(4) 1.06022(10) 0.0548(7) Uani d P 0.773(2) 1 A 1
F F9 0.81043(14) 0.4137(4) 1.00624(12) 0.0565(7) Uani d PU 0.773(2) 1 A 1
F F10 0.87435(13) 0.3237(4) 0.91753(12) 0.0533(7) Uani d P 0.773(2) 1 A 1
C C16 0.92394(13) 0.6546(4) 0.92708(10) 0.0413(10) Uani d PGDU 0.773(2) 1 A 1
C C17 0.93101(11) 0.8490(4) 0.95442(11) 0.0429(9) Uani d PGU 0.773(2) 1 A 1
C C18 0.89756(12) 0.8949(3) 0.99922(10) 0.0451(9) Uani d PGU 0.773(2) 1 A 1
C C19 0.85705(12) 0.7464(4) 1.01668(10) 0.0432(9) Uani d PGU 0.773(2) 1 A 1
C C20 0.84999(14) 0.5520(4) 0.98934(13) 0.0407(11) Uani d PGU 0.773(2) 1 A 1
C C21 0.88343(15) 0.5061(3) 0.94454(13) 0.0381(12) Uani d PGU 0.773(2) 1 A 1
O O2B 1.0322(5) 0.4514(16) 0.8935(5) 0.041(3) Uani d PDU 0.227(2) 1 A 2
C C15B 0.9785(6) 0.524(2) 0.8821(5) 0.027(4) Uani d PDU 0.227(2) 1 A 2
F F6B 1.0454(3) 0.7631(12) 0.9763(3) 0.048(2) Uani d P 0.227(2) 1 A 2
F F7B 0.9953(4) 0.8597(13) 1.0711(3) 0.060(2) Uani d P 0.227(2) 1 A 2
F F8B 0.8734(5) 0.7549(14) 1.0761(3) 0.059(2) Uani d P 0.227(2) 1 A 2
F F9B 0.8023(5) 0.5329(19) 0.9872(4) 0.058(3) Uani d P 0.227(2) 1 A 2
F F10B 0.8522(4) 0.4215(13) 0.8935(3) 0.0397(18) Uani d P 0.227(2) 1 A 2
C C16B 0.9465(4) 0.6015(14) 0.9305(3) 0.029(3) Uani d PGDU 0.227(2) 1 A 2
C C17B 0.9844(3) 0.7046(14) 0.9773(3) 0.040(2) Uani d PGU 0.227(2) 1 A 2
C C18B 0.9591(4) 0.7582(14) 1.0267(3) 0.043(3) Uani d PGU 0.227(2) 1 A 2
C C19B 0.8959(4) 0.7086(15) 1.0293(3) 0.042(3) Uani d PGU 0.227(2) 1 A 2
C C20B 0.8581(3) 0.6055(17) 0.9825(4) 0.034(3) Uani d PGU 0.227(2) 1 A 2
C C21B 0.8833(4) 0.5519(16) 0.9331(4) 0.025(3) Uani d PGU 0.227(2) 1 A 2
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'
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'
F F 0.0171 0.0103 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
C8 N7 C15 . . 117.8(3)
C8 N7 C2 . . 119.1(2)
C15 N7 C2 . . 121.5(3)
C8 N7 C15B . . 138.0(6)
C2 N7 C15B . . 102.4(6)
C2 N1 C2 2_756 . 116.5(3)
N1 C2 C3 . . 124.4(3)
N1 C2 N7 . . 115.5(2)
C3 C2 N7 . . 120.2(2)
C4 C3 C2 . . 117.5(3)
C4 C3 H3 . . 121.3
C2 C3 H3 . . 121.3
C3 C4 C3 . 2_756 119.8(4)
C3 C4 H4 . . 120.1
C3 C4 H4 2_756 . 120.1
O1 C8 N7 . . 122.5(2)
O1 C8 C9 . . 121.4(2)
N7 C8 C9 . . 116.1(2)
C10 C9 C14 . . 117.2(2)
C10 C9 C8 . . 120.1(2)
C14 C9 C8 . . 122.4(2)
F1 C10 C11 . . 118.5(2)
F1 C10 C9 . . 119.7(2)
C11 C10 C9 . . 121.8(2)
F2 C11 C12 . . 120.6(2)
F2 C11 C10 . . 120.0(2)
C12 C11 C10 . . 119.4(2)
F3 C12 C13 . . 120.1(2)
F3 C12 C11 . . 119.5(2)
C13 C12 C11 . . 120.4(2)
F4 C13 C14 . . 120.7(2)
F4 C13 C12 . . 119.9(2)
C14 C13 C12 . . 119.4(2)
F5 C14 C13 . . 118.0(2)
F5 C14 C9 . . 120.1(2)
C13 C14 C9 . . 121.8(2)
O2 C15 N7 . . 117.4(5)
O2 C15 C16 . . 122.8(5)
N7 C15 C16 . . 119.3(4)
C17 C16 C21 . . 120.0
C17 C16 C15 . . 120.9(3)
C21 C16 C15 . . 118.5(3)
F6 C17 C16 . . 120.4(2)
F6 C17 C18 . . 119.6(2)
C16 C17 C18 . . 120.0
F7 C18 C19 . . 119.3(2)
F7 C18 C17 . . 120.7(2)
C19 C18 C17 . . 120.0
F8 C19 C18 . . 119.6(2)
F8 C19 C20 . . 120.4(2)
C18 C19 C20 . . 120.0
F9 C20 C21 . . 121.1(2)
F9 C20 C19 . . 118.9(2)
C21 C20 C19 . . 120.0
F10 C21 C20 . . 119.2(2)
F10 C21 C16 . . 120.7(2)
C20 C21 C16 . . 120.0
O2B C15B N7 . . 128.4(11)
O2B C15B C16B . . 120.1(11)
N7 C15B C16B . . 111.4(9)
C17B C16B C21B . . 120.0
C17B C16B C15B . . 117.5(7)
C21B C16B C15B . . 122.0(7)
F6B C17B C18B . . 117.5(6)
F6B C17B C16B . . 122.5(6)
C18B C17B C16B . . 120.0
F7B C18B C17B . . 119.8(7)
F7B C18B C19B . . 120.2(7)
C17B C18B C19B . . 120.0
F8B C19B C20B . . 120.6(8)
F8B C19B C18B . . 119.4(8)
C20B C19B C18B . . 120.0
F9B C20B C19B . . 120.8(8)
F9B C20B C21B . . 118.5(8)
C19B C20B C21B . . 120.0
F10B C21B C20B . . 120.3(7)
F10B C21B C16B . . 118.6(7)
C20B C21B C16B . . 120.0
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
F1 C10 . 1.341(3)
F2 C11 . 1.339(3)
F3 C12 . 1.338(3)
F4 C13 . 1.340(3)
F5 C14 . 1.338(3)
O1 C8 . 1.213(3)
N7 C8 . 1.398(3)
N7 C15 . 1.417(6)
N7 C2 . 1.443(3)
N7 C15B . 1.446(12)
N1 C2 2_756 1.330(3)
N1 C2 . 1.330(3)
C2 C3 . 1.383(4)
C3 C4 . 1.379(3)
C3 H3 . 0.9500
C4 C3 2_756 1.379(3)
C4 H4 . 0.9500
C8 C9 . 1.498(3)
C9 C10 . 1.384(3)
C9 C14 . 1.389(3)
C10 C11 . 1.377(4)
C11 C12 . 1.377(4)
C12 C13 . 1.375(4)
C13 C14 . 1.374(3)
O2 C15 . 1.200(6)
C15 C16 . 1.498(6)
F6 C17 . 1.321(3)
F7 C18 . 1.333(3)
F8 C19 . 1.324(3)
F9 C20 . 1.327(4)
F10 C21 . 1.320(3)
C16 C17 . 1.3900
C16 C21 . 1.3900
C17 C18 . 1.3900
C18 C19 . 1.3900
C19 C20 . 1.3900
C20 C21 . 1.3900
O2B C15B . 1.215(14)
C15B C16B . 1.497(13)
F6B C17B . 1.353(9)
F7B C18B . 1.332(10)
F8B C19B . 1.294(9)
F9B C20B . 1.294(12)
F10B C21B . 1.321(9)
C16B C17B . 1.3900
C16B C21B . 1.3900
C17B C18B . 1.3900
C18B C19B . 1.3900
C19B C20B . 1.3900
C20B C21B . 1.3900
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C4 H4 N1 1_545 0.95 2.67 3.621(5) 180
C3 H3 O1 1_545 0.95 2.52 3.318(3) 141
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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
C2 N1 C2 C3 2_756 . 0.57(19)
C2 N1 C2 N7 2_756 . -178.4(2)
C8 N7 C2 N1 . . 62.2(3)
C15 N7 C2 N1 . . -103.0(4)
C15B N7 C2 N1 . . -111.0(6)
C8 N7 C2 C3 . . -116.9(3)
C15 N7 C2 C3 . . 78.0(4)
C15B N7 C2 C3 . . 70.0(6)
N1 C2 C3 C4 . . -1.1(4)
N7 C2 C3 C4 . . 177.85(18)
C2 C3 C4 C3 . 2_756 0.50(17)
C15 N7 C8 O1 . . 15.2(4)
C2 N7 C8 O1 . . -150.5(2)
C15B N7 C8 O1 . . 19.5(9)
C15 N7 C8 C9 . . -164.5(3)
C2 N7 C8 C9 . . 29.8(3)
C15B N7 C8 C9 . . -160.2(8)
O1 C8 C9 C10 . . 51.4(3)
N7 C8 C9 C10 . . -128.9(2)
O1 C8 C9 C14 . . -122.1(3)
N7 C8 C9 C14 . . 57.6(3)
C14 C9 C10 F1 . . -177.86(19)
C8 C9 C10 F1 . . 8.3(3)
C14 C9 C10 C11 . . 1.3(4)
C8 C9 C10 C11 . . -172.6(2)
F1 C10 C11 F2 . . -2.1(4)
C9 C10 C11 F2 . . 178.8(2)
F1 C10 C11 C12 . . 178.5(2)
C9 C10 C11 C12 . . -0.6(4)
F2 C11 C12 F3 . . -0.6(4)
C10 C11 C12 F3 . . 178.8(3)
F2 C11 C12 C13 . . 179.6(2)
C10 C11 C12 C13 . . -1.1(4)
F3 C12 C13 F4 . . 1.6(4)
C11 C12 C13 F4 . . -178.6(2)
F3 C12 C13 C14 . . -177.9(2)
C11 C12 C13 C14 . . 2.0(4)
F4 C13 C14 F5 . . -3.7(3)
C12 C13 C14 F5 . . 175.7(2)
F4 C13 C14 C9 . . 179.26(19)
C12 C13 C14 C9 . . -1.3(4)
C10 C9 C14 F5 . . -177.3(2)
C8 C9 C14 F5 . . -3.6(3)
C10 C9 C14 C13 . . -0.3(3)
C8 C9 C14 C13 . . 173.4(2)
C8 N7 C15 O2 . . -153.1(5)
C2 N7 C15 O2 . . 12.2(7)
C8 N7 C15 C16 . . 34.5(6)
C2 N7 C15 C16 . . -160.2(3)
O2 C15 C16 C17 . . 73.5(6)
N7 C15 C16 C17 . . -114.5(4)
O2 C15 C16 C21 . . -97.7(6)
N7 C15 C16 C21 . . 74.2(5)
C21 C16 C17 F6 . . -178.4(3)
C15 C16 C17 F6 . . 10.5(4)
C21 C16 C17 C18 . . 0.0
C15 C16 C17 C18 . . -171.1(3)
F6 C17 C18 F7 . . -0.9(3)
C16 C17 C18 F7 . . -179.2(3)
F6 C17 C18 C19 . . 178.4(3)
C16 C17 C18 C19 . . 0.0
F7 C18 C19 F8 . . -2.2(3)
C17 C18 C19 F8 . . 178.6(3)
F7 C18 C19 C20 . . 179.3(3)
C17 C18 C19 C20 . . 0.0
F8 C19 C20 F9 . . 2.3(3)
C18 C19 C20 F9 . . -179.1(3)
F8 C19 C20 C21 . . -178.6(3)
C18 C19 C20 C21 . . 0.0
F9 C20 C21 F10 . . 1.7(3)
C19 C20 C21 F10 . . -177.5(3)
F9 C20 C21 C16 . . 179.1(3)
C19 C20 C21 C16 . . 0.0
C17 C16 C21 F10 . . 177.4(3)
C15 C16 C21 F10 . . -11.2(4)
C17 C16 C21 C20 . . 0.0
C15 C16 C21 C20 . . 171.3(3)
C8 N7 C15B O2B . . -155.9(9)
C2 N7 C15B O2B . . 15.1(14)
C8 N7 C15B C16B . . 20.5(14)
C2 N7 C15B C16B . . -168.5(7)
O2B C15B C16B C17B . . 37.7(14)
N7 C15B C16B C17B . . -139.0(8)
O2B C15B C16B C21B . . -134.5(10)
N7 C15B C16B C21B . . 48.8(11)
C21B C16B C17B F6B . . -177.6(9)
C15B C16B C17B F6B . . 10.0(10)
C21B C16B C17B C18B . . 0.0
C15B C16B C17B C18B . . -172.3(9)
F6B C17B C18B F7B . . -1.2(9)
C16B C17B C18B F7B . . -179.0(9)
F6B C17B C18B C19B . . 177.8(9)
C16B C17B C18B C19B . . 0.0
F7B C18B C19B F8B . . -2.6(11)
C17B C18B C19B F8B . . 178.4(10)
F7B C18B C19B C20B . . 179.0(9)
C17B C18B C19B C20B . . 0.0
F8B C19B C20B F9B . . -7.9(12)
C18B C19B C20B F9B . . 170.5(12)
F8B C19B C20B C21B . . -178.4(10)
C18B C19B C20B C21B . . 0.0
F9B C20B C21B F10B . . -3.3(10)
C19B C20B C21B F10B . . 167.5(10)
F9B C20B C21B C16B . . -170.7(11)
C19B C20B C21B C16B . . 0.0
C17B C16B C21B F10B . . -167.7(10)
C15B C16B C21B F10B . . 4.3(11)
C17B C16B C21B C20B . . 0.0
C15B C16B C21B C20B . . 172.0(9)
