#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/66/2016639.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_2016639
loop_
_publ_author_name
'Domasevitch, Konstantin V.'
_publ_section_title
;
 3,3',5,5'-Tetramethyl-4,4'-bipyrazole--pentafluorophenol (2/3)
;
_journal_coeditor_code           GG3148
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o326
_journal_page_last               o329
_journal_paper_doi               10.1107/S0108270108013632
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '2C10 H14 N4, 3C6 H F5 O'
_chemical_formula_moiety         '2(C10 H14 N4), 3(C6 H F5 O)'
_chemical_formula_sum            'C38 H31 F15 N8 O3'
_chemical_formula_weight         932.71
_chemical_name_systematic
;
3,3',5,5'-Tetramethyl-4,4'-bipyrazole--pentafluorophenol (2/3)
;
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.9565(7)
_cell_length_b                   41.727(4)
_cell_length_c                   13.4827(15)
_cell_measurement_reflns_used    13762
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      27.10
_cell_measurement_theta_min      2.87
_cell_volume                     3913.7(7)
_computing_cell_refinement       'SAINT-NT (Bruker, 1999)'
_computing_data_collection       'SMART-NT (Bruker, 1998)'
_computing_data_reduction        'SAINT-NT (Bruker, 1999)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'WinGX (Version 1.700.00; Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type
'Siemens SMART CCD area-detector diffractometer'
_diffrn_measurement_method       '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  0.021
_diffrn_reflns_av_sigmaI/netI    0.016
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_k_min       -52
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            13762
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         2.87
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.152
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.950
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1896
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.225
_refine_diff_density_min         -0.200
_refine_ls_extinction_coef       0.0075(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         4321
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0390
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.05P)²+1.4524P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1009
_refine_ls_wR_factor_ref         0.1055
_reflns_number_gt                3634
_reflns_number_total             4321
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            gg3148.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3913.6(7)
_cod_database_code               2016639
_cod_database_fobs_code          2016639
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -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
O O1 0.68836(18) 0.54889(2) 0.20901(8) 0.0415(3) Uani d . 1
H H1O 0.6652 0.5603 0.2644 0.062 Uiso d . 1
O O2 0.7368(3) 0.7500 0.74202(11) 0.0479(4) Uani d S 1
H H2O 0.7389 0.7691 0.7077 0.072 Uiso d P 0.50
F F1 0.60871(17) 0.51829(2) 0.38835(7) 0.0497(3) Uani d . 1
F F2 0.54018(18) 0.45460(2) 0.39266(8) 0.0576(3) Uani d . 1
F F3 0.53489(19) 0.42018(2) 0.22198(9) 0.0642(3) Uani d . 1
F F4 0.6130(2) 0.44968(3) 0.04682(9) 0.0668(3) Uani d . 1
F F5 0.68483(18) 0.51374(3) 0.04262(7) 0.0564(3) Uani d . 1
F F6 0.6845(2) 0.69375(3) 0.84399(9) 0.0699(4) Uani d . 1
F F7 0.5884(2) 0.69377(3) 1.03717(8) 0.0681(3) Uani d . 1
F F8 0.5383(3) 0.7500 1.13590(10) 0.0698(5) Uani d S 1
N N1 0.6118(2) 0.58828(3) 0.35288(9) 0.0381(3) Uani d . 1
N N2 0.4511(2) 0.58589(3) 0.40882(9) 0.0393(3) Uani d . 1
H H2N 0.3682 0.5696 0.3985 0.059 Uiso d . 1
N N3 0.6310(2) 0.71574(3) 0.52143(9) 0.0361(3) Uani d . 1
H H3N 0.6271 0.7361 0.5241 0.054 Uiso d P 0.50
N N4 0.67858(19) 0.70069(3) 0.60702(9) 0.0360(3) Uani d . 1
H H4N 0.7029 0.7130 0.6596 0.054 Uiso d P 0.50
C C1 0.6902(2) 0.61636(3) 0.37706(10) 0.0349(3) Uani d . 1
C C2 0.5769(2) 0.63196(3) 0.44871(10) 0.0331(3) Uani d . 1
C C3 0.4244(2) 0.61152(3) 0.46714(11) 0.0367(3) Uani d . 1
C C4 0.2582(3) 0.61434(4) 0.53581(14) 0.0506(4) Uani d . 1
H H4A 0.1777 0.5954 0.5299 0.076 Uiso calc PR 0.50
H H4B 0.1838 0.6332 0.5189 0.076 Uiso calc PR 0.50
H H4C 0.3045 0.6162 0.6034 0.076 Uiso calc PR 0.50
H H4D 0.2663 0.6345 0.5716 0.076 Uiso calc PR 0.50
H H4E 0.2602 0.5967 0.5825 0.076 Uiso calc PR 0.50
H H4F 0.1395 0.6137 0.4981 0.076 Uiso calc PR 0.50
C C5 0.8707(3) 0.62766(4) 0.32933(14) 0.0515(4) Uani d . 1
H H5A 0.9650 0.6105 0.3300 0.077 Uiso calc R 1
H H5B 0.9205 0.6460 0.3655 0.077 Uiso calc R 1
H H5C 0.8442 0.6339 0.2613 0.077 Uiso calc R 1
C C6 0.6683(2) 0.66895(3) 0.59286(10) 0.0331(3) Uani d . 1
C C7 0.6111(2) 0.66332(3) 0.49555(10) 0.0316(3) Uani d . 1
C C8 0.5910(2) 0.69363(3) 0.45311(11) 0.0344(3) Uani d . 1
C C9 0.5364(3) 0.70241(4) 0.34947(12) 0.0545(5) Uani d . 1
H H9A 0.5348 0.7256 0.3428 0.082 Uiso calc PR 0.50
H H9B 0.4098 0.6939 0.3347 0.082 Uiso calc PR 0.50
H H9C 0.6294 0.6934 0.3036 0.082 Uiso calc PR 0.50
H H9D 0.5145 0.6831 0.3112 0.082 Uiso calc PR 0.50
H H9E 0.6395 0.7147 0.3194 0.082 Uiso calc PR 0.50
H H9F 0.4199 0.7152 0.3505 0.082 Uiso calc PR 0.50
C C10 0.7201(3) 0.64515(4) 0.67077(12) 0.0493(4) Uani d . 1
H H10A 0.7541 0.6563 0.7314 0.074 Uiso calc PR 0.50
H H10B 0.8286 0.6325 0.6485 0.074 Uiso calc PR 0.50
H H10C 0.6112 0.6312 0.6832 0.074 Uiso calc PR 0.50
H H10D 0.7085 0.6237 0.6440 0.074 Uiso calc PR 0.50
H H10E 0.6340 0.6475 0.7269 0.074 Uiso calc PR 0.50
H H10F 0.8514 0.6488 0.6922 0.074 Uiso calc PR 0.50
C C11 0.6453(2) 0.49932(4) 0.12909(12) 0.0380(3) Uani d . 1
C C12 0.6089(2) 0.46679(4) 0.13083(13) 0.0439(4) Uani d . 1
C C13 0.5732(2) 0.45183(3) 0.21943(14) 0.0430(4) Uani d . 1
C C14 0.5749(2) 0.46915(4) 0.30596(12) 0.0392(3) Uani d . 1
C C15 0.6113(2) 0.50164(3) 0.30351(11) 0.0345(3) Uani d . 1
C C16 0.6468(2) 0.51763(3) 0.21530(11) 0.0327(3) Uani d . 1
C C17 0.6874(3) 0.7500 0.83805(15) 0.0401(5) Uani d S 1
C C18 0.6626(3) 0.72189(4) 0.89067(12) 0.0432(4) Uani d . 1
C C19 0.6133(3) 0.72169(4) 0.98965(12) 0.0434(4) Uani d . 1
C C20 0.5883(4) 0.7500 1.03941(16) 0.0433(5) Uani d S 1
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_3
_geom_angle
_geom_angle_publ_flag
C16 O1 H1O . 115.1 no
C17 O2 H2O . 119.2 no
C1 N1 N2 . 105.46(12) no
C3 N2 N1 . 112.50(12) no
C3 N2 H2N . 127.1 no
N1 N2 H2N . 119.9 no
C8 N3 N4 . 108.61(11) no
C8 N3 H3N . 135.5 no
N4 N3 H3N . 115.8 no
C6 N4 N3 . 108.88(12) no
C6 N4 H4N . 133.9 no
N3 N4 H4N . 117.2 no
N1 C1 C2 . 110.23(14) no
N1 C1 C5 . 121.20(14) no
C2 C1 C5 . 128.57(13) no
C3 C2 C1 . 105.53(13) no
C3 C2 C7 . 126.47(14) no
C1 C2 C7 . 128.00(14) no
N2 C3 C2 . 106.29(14) no
N2 C3 C4 . 122.42(14) no
C2 C3 C4 . 131.29(14) no
C3 C4 H4A . 109.5 no
C3 C4 H4B . 109.5 no
H4A C4 H4B . 109.5 no
C3 C4 H4C . 109.5 no
H4A C4 H4C . 109.5 no
H4B C4 H4C . 109.5 no
C3 C4 H4D . 109.5 no
C3 C4 H4E . 109.5 no
H4D C4 H4E . 109.5 no
C3 C4 H4F . 109.5 no
H4D C4 H4F . 109.5 no
H4E C4 H4F . 109.5 no
C1 C5 H5A . 109.5 no
C1 C5 H5B . 109.5 no
H5A C5 H5B . 109.5 no
C1 C5 H5C . 109.5 no
H5A C5 H5C . 109.5 no
H5B C5 H5C . 109.5 no
N4 C6 C7 . 108.47(12) no
N4 C6 C10 . 123.07(13) no
C7 C6 C10 . 128.42(13) no
C6 C7 C8 . 105.20(12) no
C6 C7 C2 . 126.95(12) no
C8 C7 C2 . 127.85(13) no
N3 C8 C7 . 108.84(13) no
N3 C8 C9 . 122.01(13) no
C7 C8 C9 . 129.15(13) no
C8 C9 H9A . 109.5 no
C8 C9 H9B . 109.5 no
H9A C9 H9B . 109.5 no
C8 C9 H9C . 109.5 no
H9A C9 H9C . 109.5 no
H9B C9 H9C . 109.5 no
C8 C9 H9D . 109.5 no
C8 C9 H9E . 109.5 no
H9D C9 H9E . 109.5 no
C8 C9 H9F . 109.5 no
H9D C9 H9F . 109.5 no
H9E C9 H9F . 109.5 no
C6 C10 H10A . 109.5 no
C6 C10 H10B . 109.5 no
H10A C10 H10B . 109.5 no
C6 C10 H10C . 109.5 no
H10A C10 H10C . 109.5 no
H10B C10 H10C . 109.5 no
C6 C10 H10D . 109.5 no
C6 C10 H10E . 109.5 no
H10D C10 H10E . 109.5 no
C6 C10 H10F . 109.5 no
H10D C10 H10F . 109.5 no
H10E C10 H10F . 109.5 no
F5 C11 C12 . 119.58(14) no
F5 C11 C16 . 118.60(13) no
C12 C11 C16 . 121.80(15) no
F4 C12 C13 . 119.89(14) no
F4 C12 C11 . 120.37(16) no
C13 C12 C11 . 119.72(15) no
F3 C13 C12 . 120.29(15) no
F3 C13 C14 . 119.75(16) no
C12 C13 C14 . 119.96(14) no
F2 C14 C13 . 120.10(14) no
F2 C14 C15 . 119.97(14) no
C13 C14 C15 . 119.92(15) no
F1 C15 C14 . 119.15(14) no
F1 C15 C16 . 119.06(12) no
C14 C15 C16 . 121.77(14) no
O1 C16 C15 . 124.20(13) no
O1 C16 C11 . 118.94(13) no
C15 C16 C11 . 116.82(13) no
O2 C17 C18 . 121.89(10) no
O2 C17 C18 7_575 121.89(10) no
C18 C17 C18 7_575 116.2(2) no
F6 C18 C19 . 118.54(16) no
F6 C18 C17 . 119.22(15) no
C19 C18 C17 . 122.23(16) no
F7 C19 C20 . 119.94(15) no
F7 C19 C18 . 119.99(15) no
C20 C19 C18 . 120.07(16) no
F8 C20 C19 . 120.40(10) no
F8 C20 C19 7_575 120.40(10) no
C19 C20 C19 7_575 119.2(2) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C16 . 1.3385(17) no
O1 H1O . 0.9005 no
O2 C17 . 1.340(3) no
O2 H2O . 0.9230 no
F1 C15 . 1.3384(17) no
F2 C14 . 1.3393(18) no
F3 C13 . 1.3476(17) no
F4 C12 . 1.3391(18) no
F5 C11 . 1.3403(19) no
F6 C18 . 1.3407(19) no
F7 C19 . 1.3411(19) no
F8 C20 . 1.347(3) no
N1 C1 . 1.3331(18) no
N1 N2 . 1.353(2) no
N2 C3 . 1.3405(19) no
N2 H2N . 0.9028 no
N3 C8 . 1.3328(18) no
N3 N4 . 1.3548(18) no
N3 H3N . 0.8510 no
N4 C6 . 1.3398(18) no
N4 H4N . 0.8916 no
C1 C2 . 1.406(2) no
C1 C5 . 1.487(2) no
C2 C3 . 1.384(2) no
C2 C7 . 1.4721(18) no
C3 C4 . 1.486(2) no
C4 H4A . 0.9700 no
C4 H4B . 0.9700 no
C4 H4C . 0.9700 no
C4 H4D . 0.9700 no
C4 H4E . 0.9700 no
C4 H4F . 0.9700 no
C5 H5A . 0.9700 no
C5 H5B . 0.9700 no
C5 H5C . 0.9700 no
C6 C7 . 1.391(2) no
C6 C10 . 1.490(2) no
C7 C8 . 1.3954(19) no
C8 C9 . 1.494(2) no
C9 H9A . 0.9700 no
C9 H9B . 0.9700 no
C9 H9C . 0.9700 no
C9 H9D . 0.9700 no
C9 H9E . 0.9700 no
C9 H9F . 0.9700 no
C10 H10A . 0.9700 no
C10 H10B . 0.9700 no
C10 H10C . 0.9700 no
C10 H10D . 0.9700 no
C10 H10E . 0.9700 no
C10 H10F . 0.9700 no
C11 C12 . 1.381(2) no
C11 C16 . 1.391(2) no
C12 C13 . 1.371(3) no
C13 C14 . 1.373(2) no
C14 C15 . 1.379(2) no
C15 C16 . 1.386(2) no
C17 C18 . 1.382(2) no
C17 C18 7_575 1.382(2) no
C18 C19 . 1.378(2) no
C19 C20 . 1.369(2) no
C20 C19 7_575 1.369(2) no
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
_geom_hbond_publ_flag
O1 H1O N1 . 0.90 1.71 2.5975(16) 168 yes
O2 H2O N4 7_575 0.92 1.90 2.7768(16) 158 yes
N2 H2N O1 6_556 0.90 2.10 2.8719(17) 143 yes
N3 H3N N3 7_575 0.85 2.01 2.859(2) 176 yes
N4 H4N O2 . 0.89 1.92 2.7768(16) 161 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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C1 N1 N2 C3 . . 0.31(17) no
C8 N3 N4 C6 . . -0.07(18) no
N2 N1 C1 C2 . . -0.33(17) no
N2 N1 C1 C5 . . -179.38(14) no
N1 C1 C2 C3 . . 0.24(17) no
C5 C1 C2 C3 . . 179.21(16) no
N1 C1 C2 C7 . . 179.98(14) no
C5 C1 C2 C7 . . -1.1(3) no
N1 N2 C3 C2 . . -0.16(18) no
N1 N2 C3 C4 . . -179.62(15) no
C1 C2 C3 N2 . . -0.05(17) no
C7 C2 C3 N2 . . -179.79(14) no
C1 C2 C3 C4 . . 179.34(17) no
C7 C2 C3 C4 . . -0.4(3) no
N3 N4 C6 C7 . . -0.47(18) no
N3 N4 C6 C10 . . 177.19(15) no
N4 C6 C7 C8 . . 0.80(17) no
C10 C6 C7 C8 . . -176.70(17) no
N4 C6 C7 C2 . . -178.44(15) no
C10 C6 C7 C2 . . 4.1(3) no
C3 C2 C7 C6 . . 71.6(2) no
C1 C2 C7 C6 . . -108.09(19) no
C3 C2 C7 C8 . . -107.48(19) no
C1 C2 C7 C8 . . 72.8(2) no
N4 N3 C8 C7 . . 0.59(18) no
N4 N3 C8 C9 . . -178.90(16) no
C6 C7 C8 N3 . . -0.85(18) no
C2 C7 C8 N3 . . 178.38(15) no
C6 C7 C8 C9 . . 178.59(19) no
C2 C7 C8 C9 . . -2.2(3) no
F5 C11 C12 F4 . . 0.0(2) no
C16 C11 C12 F4 . . -178.44(15) no
F5 C11 C12 C13 . . 178.40(15) no
C16 C11 C12 C13 . . 0.0(3) no
F4 C12 C13 F3 . . -2.5(3) no
C11 C12 C13 F3 . . 179.10(15) no
F4 C12 C13 C14 . . 177.95(16) no
C11 C12 C13 C14 . . -0.5(3) no
F3 C13 C14 F2 . . 0.5(2) no
C12 C13 C14 F2 . . -179.95(15) no
F3 C13 C14 C15 . . -179.07(15) no
C12 C13 C14 C15 . . 0.5(3) no
F2 C14 C15 F1 . . -0.9(2) no
C13 C14 C15 F1 . . 178.67(14) no
F2 C14 C15 C16 . . -179.59(14) no
C13 C14 C15 C16 . . 0.0(2) no
F1 C15 C16 O1 . . 3.3(2) no
C14 C15 C16 O1 . . -177.95(15) no
F1 C15 C16 C11 . . -179.15(14) no
C14 C15 C16 C11 . . -0.4(2) no
F5 C11 C16 O1 . . -0.3(2) no
C12 C11 C16 O1 . . 178.13(15) no
F5 C11 C16 C15 . . -177.98(14) no
C12 C11 C16 C15 . . 0.5(2) no
O2 C17 C18 F6 . . -1.5(3) no
C18 C17 C18 F6 7_575 . 179.96(12) no
O2 C17 C18 C19 . . 179.46(19) no
C18 C17 C18 C19 7_575 . 0.9(3) no
F6 C18 C19 F7 . . 0.0(3) no
C17 C18 C19 F7 . . 179.11(18) no
F6 C18 C19 C20 . . -179.47(19) no
C17 C18 C19 C20 . . -0.4(3) no
F7 C19 C20 F8 . . -0.1(3) no
C18 C19 C20 F8 . . 179.4(2) no
F7 C19 C20 C19 . 7_575 -179.66(14) no
C18 C19 C20 C19 . 7_575 -0.2(4) no
