#------------------------------------------------------------------------------
#$Date: 2019-11-24 18:30:29 +0200 (Sun, 24 Nov 2019) $
#$Revision: 239014 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/56/1555684.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_1555684
loop_
_publ_author_name
'Ie, Yutaka'
'Uchida, Ayana'
'Kawaguchi, Nana'
'Nitani, Masashi'
'Tada, Hirokazu'
'Kakiuchi, Fumitoshi'
'Aso, Yoshio'
_publ_section_title
;
 Electron-Accepting π-Conjugated Molecules with Fluorine-Containing
 Dicyanovinylidene as Terminal Groups: Synthesis, Properties, and
 Semiconducting Characteristics.
;
_journal_issue                   17
_journal_name_full               'Organic letters'
_journal_page_first              4320
_journal_page_last               4323
_journal_paper_doi               10.1021/acs.orglett.6b02070
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C32 H28 F6 N4 S2'
_chemical_formula_sum            'C32 H28 F6 N4 S2'
_chemical_formula_weight         646.71
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                120.0000
_cell_formula_units_Z            9
_cell_length_a                   41.1943(8)
_cell_length_b                   41.1943(8)
_cell_length_c                   4.9303(4)
_cell_measurement_reflns_used    33540
_cell_measurement_temperature    123
_cell_measurement_theta_max      68.22
_cell_measurement_theta_min      3.71
_cell_volume                     7245.7(6)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID 191R'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.1129
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            47045
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.226
_diffrn_reflns_theta_min         3.717
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.051
_exptl_absorpt_correction_T_max  0.906
_exptl_absorpt_correction_T_min  0.558
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            unknown
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       unknown
_exptl_crystal_F_000             3006.00
_exptl_crystal_size_max          0.189
_exptl_crystal_size_mid          0.074
_exptl_crystal_size_min          0.048
_refine_diff_density_max         0.74
_refine_diff_density_min         -0.48
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     200
_refine_ls_number_reflns         2932
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0951
_refine_ls_R_factor_gt           0.0708
_refine_ls_shift/su_max          0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0912P)²+18.3092P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1818
_refine_ls_wR_factor_ref         0.1927
_reflns_number_gt                2123
_reflns_number_total             2932
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ol6b02070_si_002.cif
_cod_data_source_block           BDT-CN-0210
_cod_original_cell_volume        7245.7(5)
_cod_original_sg_symbol_H-M      'R -3:H'
_cod_database_code               1555684
_platon_squeeze_void_probe_radius 1.20
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -Y,+X-Y,+Z
3 -X+Y,-X,+Z
4 -X,-Y,-Z
5 +Y,-X+Y,-Z
6 +X-Y,+X,-Z
7 2/3+X,1/3+Y,1/3+Z
8 2/3-Y,1/3+X-Y,1/3+Z
9 2/3-X+Y,1/3-X,1/3+Z
10 2/3-X,1/3-Y,1/3-Z
11 2/3+Y,1/3-X+Y,1/3-Z
12 2/3+X-Y,1/3+X,1/3-Z
13 1/3+X,2/3+Y,2/3+Z
14 1/3-Y,2/3+X-Y,2/3+Z
15 1/3-X+Y,2/3-X,2/3+Z
16 1/3-X,2/3-Y,2/3-Z
17 1/3+Y,2/3-X+Y,2/3-Z
18 1/3+X-Y,2/3+X,2/3-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_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
S1 S 0.23218(3) 0.39948(3) 0.1343(2) 0.0369(3) Uani 1 18 d .
F8 F 0.31661(6) 0.36123(6) 0.6548(5) 0.0524(7) Uani 1 18 d .
F9 F 0.25832(6) 0.31955(6) 0.6571(5) 0.0490(6) Uani 1 18 d .
F10 F 0.28943(6) 0.33516(7) 0.2833(5) 0.0495(7) Uani 1 18 d .
N13 N 0.28003(10) 0.46682(9) 0.5473(8) 0.0504(10) Uani 1 18 d .
N15 N 0.34713(11) 0.43390(10) 0.9363(9) 0.0656(12) Uani 1 18 d .
C2 C 0.24222(10) 0.36669(10) 0.2816(9) 0.0354(9) Uani 1 18 d .
C3 C 0.21763(10) 0.33096(10) 0.2006(8) 0.0353(9) Uani 1 18 d .
C4 C 0.18986(10) 0.32833(10) 0.0151(8) 0.0344(9) Uani 1 18 d .
C5 C 0.19488(10) 0.36433(10) -0.0456(8) 0.0345(9) Uani 1 18 d .
C6 C 0.27375(10) 0.37808(11) 0.4673(8) 0.0358(9) Uani 1 18 d .
C7 C 0.28481(11) 0.34860(11) 0.5167(9) 0.0417(10) Uani 1 18 d .
C11 C 0.29310(10) 0.41187(11) 0.5931(9) 0.0377(9) Uani 1 18 d .
C12 C 0.28467(10) 0.44177(11) 0.5598(9) 0.0403(10) Uani 1 18 d .
C14 C 0.32333(12) 0.42253(11) 0.7823(10) 0.0470(11) Uani 1 18 d .
C16 C 0.16062(10) 0.29577(10) -0.1064(9) 0.0357(9) Uani 1 18 d .
C17 C 0.15381(10) 0.25698(10) -0.0549(8) 0.0370(9) Uani 1 18 d .
C18 C 0.16812(15) 0.24209(13) -0.2750(10) 0.0571(13) Uani 1 18 d .
C19 C 0.15479(17) 0.20052(14) -0.2546(13) 0.0749(17) Uani 1 18 d .
C20 C 0.1155(2) 0.17670(18) -0.343(2) 0.125(3) Uani 1 18 d .
C21 C 0.1053(3) 0.1357(3) -0.369(3) 0.210(6) Uani 1 18 d .
C22 C 0.0624(4) 0.1159(4) -0.472(5) 0.313(11) Uani 1 18 d .
H3 H 0.2189 0.30976 0.26222 0.0424 Uiso 1 18 calc R
H17A H 0.12652 0.23979 -0.03367 0.0444 Uiso 1 18 calc R
H17B H 0.16598 0.257 0.11828 0.0444 Uiso 1 18 calc R
H18A H 0.19587 0.25614 -0.27061 0.0685 Uiso 1 18 calc R
H18B H 0.16021 0.24699 -0.4527 0.0685 Uiso 1 18 calc R
H19A H 0.17118 0.1948 -0.36749 0.0898 Uiso 1 18 calc R
H19B H 0.15715 0.19435 -0.06419 0.0898 Uiso 1 18 calc R
H20A H 0.11191 0.18575 -0.52079 0.1499 Uiso 1 18 calc R
H20B H 0.09856 0.17872 -0.2106 0.1499 Uiso 1 18 calc R
H21A H 0.1072 0.12536 -0.19274 0.2519 Uiso 1 18 calc R
H21B H 0.12147 0.13267 -0.5034 0.2519 Uiso 1 18 calc R
H22A H 0.05684 0.13511 -0.53654 0.3755 Uiso 1 18 calc R
H22B H 0.04558 0.10198 -0.32226 0.3755 Uiso 1 18 calc R
H22C H 0.05879 0.09862 -0.62109 0.3755 Uiso 1 18 calc R
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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
S S 0.3331 0.5567
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0727 0.0534
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(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_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C2 S1 C5 91.2(2) yes . .
S1 C2 C3 112.1(3) yes . .
S1 C2 C6 121.7(3) yes . .
C3 C2 C6 126.2(4) yes . .
C2 C3 C4 113.9(4) yes . .
C3 C4 C5 111.3(3) yes . .
C3 C4 C16 128.0(4) yes . .
C5 C4 C16 120.7(4) yes . .
S1 C5 C4 111.6(3) yes . .
S1 C5 C16 123.8(3) yes . 16_554
C4 C5 C16 124.6(3) yes . 16_554
C2 C6 C7 114.7(3) yes . .
C2 C6 C11 125.9(5) yes . .
C7 C6 C11 119.4(4) yes . .
F8 C7 F9 106.7(4) yes . .
F8 C7 F10 106.7(4) yes . .
F8 C7 C6 113.6(3) yes . .
F9 C7 F10 107.3(3) yes . .
F9 C7 C6 111.2(4) yes . .
F10 C7 C6 110.9(4) yes . .
C6 C11 C12 123.6(4) yes . .
C6 C11 C14 125.7(5) yes . .
C12 C11 C14 110.7(4) yes . .
N13 C12 C11 175.0(4) yes . .
N15 C14 C11 173.7(6) yes . .
C4 C16 C5 114.7(4) yes . 16_554
C4 C16 C17 123.8(4) yes . .
C5 C16 C17 121.5(3) yes 16_554 .
C16 C17 C18 114.2(3) yes . .
C17 C18 C19 114.7(4) yes . .
C18 C19 C20 112.8(6) yes . .
C19 C20 C21 111.3(8) yes . .
C20 C21 C22 102.2(10) yes . .
C2 C3 H3 123.069 no . .
C4 C3 H3 123.078 no . .
C16 C17 H17A 108.702 no . .
C16 C17 H17B 108.691 no . .
C18 C17 H17A 108.720 no . .
C18 C17 H17B 108.728 no . .
H17A C17 H17B 107.631 no . .
C17 C18 H18A 108.599 no . .
C17 C18 H18B 108.614 no . .
C19 C18 H18A 108.582 no . .
C19 C18 H18B 108.575 no . .
H18A C18 H18B 107.567 no . .
C18 C19 H19A 109.031 no . .
C18 C19 H19B 109.032 no . .
C20 C19 H19A 109.027 no . .
C20 C19 H19B 109.032 no . .
H19A C19 H19B 107.807 no . .
C19 C20 H20A 109.366 no . .
C19 C20 H20B 109.360 no . .
C21 C20 H20A 109.363 no . .
C21 C20 H20B 109.373 no . .
H20A C20 H20B 107.987 no . .
C20 C21 H21A 111.326 no . .
C20 C21 H21B 111.313 no . .
C22 C21 H21A 111.327 no . .
C22 C21 H21B 111.326 no . .
H21A C21 H21B 109.197 no . .
C21 C22 H22A 109.472 no . .
C21 C22 H22B 109.479 no . .
C21 C22 H22C 109.472 no . .
H22A C22 H22B 109.466 no . .
H22A C22 H22C 109.468 no . .
H22B C22 H22C 109.471 no . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_2
S1 C2 1.755(5) yes .
S1 C5 1.738(3) yes .
F8 C7 1.330(5) yes .
F9 C7 1.340(4) yes .
F10 C7 1.331(6) yes .
N13 C12 1.141(7) yes .
N15 C14 1.139(6) yes .
C2 C3 1.364(5) yes .
C2 C6 1.462(6) yes .
C3 C4 1.426(6) yes .
C4 C5 1.423(6) yes .
C4 C16 1.412(5) yes .
C5 C16 1.397(6) yes 16_554
C6 C7 1.515(8) yes .
C6 C11 1.359(5) yes .
C11 C12 1.447(7) yes .
C11 C14 1.438(6) yes .
C16 C17 1.499(6) yes .
C17 C18 1.504(8) yes .
C18 C19 1.518(8) yes .
C19 C20 1.479(9) yes .
C20 C21 1.529(14) yes .
C21 C22 1.612(18) yes .
C3 H3 0.950 no .
C17 H17A 0.990 no .
C17 H17B 0.990 no .
C18 H18A 0.990 no .
C18 H18B 0.990 no .
C19 H19A 0.990 no .
C19 H19B 0.990 no .
C20 H20A 0.990 no .
C20 H20B 0.990 no .
C21 H21A 0.990 no .
C21 H21B 0.990 no .
C22 H22A 0.980 no .
C22 H22B 0.980 no .
C22 H22C 0.980 no .
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_2
S1 N13 3.203(4) no .
S1 C11 3.224(4) no .
S1 C12 2.889(4) no .
S1 C17 3.152(5) no 16_554
S1 C18 3.526(7) no 16_554
F8 N15 2.950(5) no .
F8 C11 2.721(6) no .
F8 C14 2.480(6) no .
F9 C2 2.988(5) no .
F9 C3 2.980(5) no .
F9 C11 3.342(5) no .
F10 C2 2.828(6) no .
F10 C3 2.904(5) no .
F10 C11 3.444(6) no .
N13 C6 3.555(6) no .
N13 C14 3.333(7) no .
N15 C6 3.580(5) no .
N15 C12 3.317(7) no .
C2 C12 3.016(5) no .
C3 C7 2.933(6) no .
C3 C17 3.126(4) no .
C4 C4 2.797(6) no 16_554
C4 C18 3.505(7) no .
C5 C5 2.723(4) no 16_554
C5 C18 3.270(8) no 16_554
C7 C14 2.945(6) no .
C16 C16 2.939(6) no 16_554
C17 C20 3.199(8) no .
S1 C11 3.521(4) no 1_554
S1 C12 3.459(4) no 1_554
F8 F8 3.234(4) no 8_555
F8 F8 3.234(4) no 15_554
F8 F9 3.242(4) no 15_554
F8 F10 3.287(4) no 1_556
F8 F10 3.387(4) no 8_555
F8 F10 2.734(4) no 15_555
F9 F8 3.242(4) no 8_555
F9 F10 3.281(4) no 1_556
F9 N15 3.261(6) no 8_554
F9 C3 3.317(5) no 1_556
F9 C4 3.496(5) no 1_556
F9 C18 3.499(5) no 1_556
F10 F8 3.287(4) no 1_554
F10 F8 2.734(4) no 8_554
F10 F8 3.387(4) no 15_554
F10 F9 3.281(4) no 1_554
F10 F10 3.597(4) no 8_555
F10 F10 3.597(4) no 15_554
F10 N15 3.202(6) no 8_554
N15 F9 3.261(6) no 15_555
N15 F10 3.202(6) no 15_555
N15 C18 3.417(7) no 15_556
C3 F9 3.317(5) no 1_554
C4 F9 3.496(5) no 1_554
C11 S1 3.521(4) no 1_556
C12 S1 3.459(4) no 1_556
C12 C19 3.572(8) no 15_555
C18 F9 3.499(5) no 1_554
C18 N15 3.417(7) no 8_553
C19 C12 3.572(8) no 8_554
S1 H3 3.5122 no .
S1 H17A 2.8500 no 16_554
S1 H18B 2.9394 no 16_554
F9 H3 2.4362 no .
F10 H3 2.5509 no .
N13 H20A 3.2734 no 16_554
N13 H22A 3.2248 no 16_554
C3 H17B 2.7372 no .
C3 H18A 3.5970 no .
C4 H17A 3.2638 no .
C4 H17B 2.6401 no .
C4 H18A 3.4096 no .
C5 H3 3.2496 no .
C5 H17A 2.6801 no 16_554
C5 H17B 3.3013 no 16_554
C5 H18B 2.9507 no 16_554
C6 H3 2.7730 no .
C7 H3 2.6762 no .
C16 H3 2.8313 no .
C16 H18A 2.7928 no .
C16 H18B 2.6303 no .
C17 H3 2.9209 no .
C17 H19A 3.3587 no .
C17 H19B 2.6519 no .
C17 H20A 3.4352 no .
C17 H20B 2.9707 no .
C18 H20A 2.6157 no .
C18 H20B 2.7652 no .
C19 H17A 2.6539 no .
C19 H17B 2.8165 no .
C19 H21A 2.7300 no .
C19 H21B 2.7138 no .
C20 H17A 2.8484 no .
C20 H18A 3.3116 no .
C20 H18B 2.5949 no .
C20 H22A 2.3536 no .
C20 H22B 2.9857 no .
C20 H22C 3.1877 no .
C21 H19A 2.5873 no .
C21 H19B 2.7407 no .
C22 H20A 2.5739 no .
C22 H20B 2.5934 no .
H3 H17B 2.2895 no .
H3 H18A 3.2534 no .
H17A H18A 2.8382 no .
H17A H18B 2.4229 no .
H17A H19A 3.5969 no .
H17A H19B 2.7351 no .
H17A H20A 3.1219 no .
H17A H20B 2.3492 no .
H17B H18A 2.2885 no .
H17B H18B 2.8378 no .
H17B H19A 3.5911 no .
H17B H19B 2.5814 no .
H17B H20B 3.4330 no .
H18A H19A 2.2534 no .
H18A H19B 2.4493 no .
H18A H20A 3.4443 no .
H18B H19A 2.4443 no .
H18B H19B 2.8485 no .
H18B H20A 2.3273 no .
H18B H20B 2.9396 no .
H19A H20A 2.4003 no .
H19A H20B 2.8293 no .
H19A H21A 2.8865 no .
H19A H21B 2.4396 no .
H19B H20A 2.8295 no .
H19B H20B 2.2819 no .
H19B H21A 2.6201 no .
H19B H21B 3.0937 no .
H20A H21A 2.8913 no .
H20A H21B 2.4093 no .
H20A H22A 2.1844 no .
H20A H22B 3.3020 no .
H20A H22C 3.1720 no .
H20B H21A 2.3976 no .
H20B H21B 2.8920 no .
H20B H22A 2.3824 no .
H20B H22B 2.8566 no .
H20B H22C 3.5017 no .
H21A H22A 2.8586 no .
H21A H22B 2.3096 no .
H21A H22C 2.7301 no .
H21B H22A 2.7190 no .
H21B H22B 2.8665 no .
H21B H22C 2.3129 no .
S1 H17A 3.3665 no 16_555
S1 H17B 3.5491 no 16_555
F9 H3 3.3235 no 1_556
F9 H18A 2.6170 no 1_556
N13 H17A 2.7223 no 16_555
N13 H19A 3.0315 no 15_555
N13 H19B 3.2419 no 15_555
N13 H20B 2.9159 no 16_555
N13 H21A 3.4825 no 15_555
N13 H21B 3.5342 no 15_555
N15 H3 2.9312 no 15_555
N15 H17B 3.0812 no 15_555
N15 H18A 3.1874 no 15_555
N15 H18A 2.8643 no 15_556
N15 H18B 3.2956 no 15_556
N15 H19A 2.9622 no 15_556
N15 H19B 3.2153 no 15_555
C3 H18B 3.5070 no 1_556
C11 H19A 3.4384 no 15_555
C12 H17A 3.0291 no 16_555
C12 H19A 2.9707 no 15_555
C12 H19B 3.2361 no 15_555
C14 H18A 3.1943 no 15_555
C14 H19A 3.5301 no 15_555
C14 H19B 3.2310 no 15_555
C17 H18B 3.0270 no 1_556
C18 H3 3.3942 no 1_554
C18 H17B 3.0636 no 1_554
C21 H22A 3.1980 no 5_554
C21 H22B 3.5428 no 5_554
C22 H21A 3.5611 no 6_554
C22 H21B 3.1557 no 6_554
H3 F9 3.3235 no 1_554
H3 N15 2.9312 no 8_554
H3 C18 3.3942 no 1_556
H3 H18A 2.9981 no 1_556
H3 H18B 2.8732 no 1_556
H17A S1 3.3665 no 16_555
H17A N13 2.7223 no 16_555
H17A C12 3.0291 no 16_555
H17A H18B 3.1316 no 1_556
H17A H20A 3.2206 no 1_556
H17B S1 3.5491 no 16_555
H17B N15 3.0812 no 8_554
H17B C18 3.0636 no 1_556
H17B H18A 3.2617 no 1_556
H17B H18B 2.1454 no 1_556
H17B H20A 3.1945 no 1_556
H18A F9 2.6170 no 1_554
H18A N15 2.8643 no 8_553
H18A N15 3.1874 no 8_554
H18A C14 3.1943 no 8_554
H18A H3 2.9981 no 1_554
H18A H17B 3.2617 no 1_554
H18B N15 3.2956 no 8_553
H18B C3 3.5070 no 1_554
H18B C17 3.0270 no 1_554
H18B H3 2.8732 no 1_554
H18B H17A 3.1316 no 1_554
H18B H17B 2.1454 no 1_554
H19A N13 3.0315 no 8_554
H19A N15 2.9622 no 8_553
H19A C11 3.4384 no 8_554
H19A C12 2.9707 no 8_554
H19A C14 3.5301 no 8_554
H19A H19B 3.4817 no 1_554
H19B N13 3.2419 no 8_554
H19B N15 3.2153 no 8_554
H19B C12 3.2361 no 8_554
H19B C14 3.2310 no 8_554
H19B H19A 3.4817 no 1_556
H19B H20A 3.1806 no 1_556
H19B H21B 3.5392 no 1_556
H20A H17A 3.2206 no 1_554
H20A H17B 3.1945 no 1_554
H20A H19B 3.1806 no 1_554
H20A H20B 3.4342 no 1_554
H20B N13 2.9159 no 16_555
H20B H20A 3.4342 no 1_556
H21A N13 3.4825 no 8_554
H21A C22 3.5611 no 5_554
H21A H21B 3.4366 no 1_556
H21A H22A 3.0161 no 5_554
H21A H22C 3.3071 no 1_556
H21A H22C 3.4837 no 5_554
H21B N13 3.5342 no 8_554
H21B C22 3.1557 no 5_554
H21B H19B 3.5392 no 1_554
H21B H21A 3.4366 no 1_554
H21B H22A 2.5760 no 5_554
H21B H22B 2.9551 no 5_554
H21B H22C 3.5056 no 5_554
H22A C21 3.1980 no 6_554
H22A H21A 3.0161 no 6_554
H22A H21B 2.5760 no 6_554
H22B C21 3.5428 no 6_554
H22B H21B 2.9551 no 6_554
H22B H22C 3.5130 no 1_556
H22B H22C 3.0599 no 6_554
H22C H21A 3.3071 no 1_554
H22C H21A 3.4837 no 6_554
H22C H21B 3.5056 no 6_554
H22C H22B 3.5130 no 1_554
H22C H22B 3.0599 no 5_554
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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C2 S1 C5 C4 1.9(3) no . . .
C2 S1 C5 C16 -178.1(3) no . . 16_554
C5 S1 C2 C3 -1.4(3) no . . .
C5 S1 C2 C6 178.4(3) no . . .
S1 C2 C3 C4 0.5(5) no . . .
S1 C2 C6 C7 -164.4(2) no . . .
S1 C2 C6 C11 15.4(6) no . . .
C3 C2 C6 C7 15.3(6) no . . .
C3 C2 C6 C11 -164.8(4) no . . .
C6 C2 C3 C4 -179.3(4) no . . .
C2 C3 C4 C5 0.9(5) no . . .
C2 C3 C4 C16 179.9(4) no . . .
C3 C4 C5 S1 -1.9(5) no . . .
C3 C4 C5 C16 178.1(3) no . . 16_554
C3 C4 C16 C5 -178.0(4) no . . 16_554
C3 C4 C16 C17 0.4(7) no . . .
C5 C4 C16 C5 0.9(6) no . . 16_554
C5 C4 C16 C17 179.3(3) no . . .
C16 C4 C5 S1 179.0(3) no . . .
C16 C4 C5 C16 -1.0(6) no . . 16_554
S1 C5 C16 C4 -179.0(3) no . 16_554 16_554
S1 C5 C16 C17 -0.5(6) no . 16_554 16_554
C4 C5 C16 C4 0.9(6) no . 16_554 16_554
C4 C5 C16 C17 179.4(3) no . 16_554 16_554
C2 C6 C7 F8 171.1(3) no . . .
C2 C6 C7 F9 -68.5(4) no . . .
C2 C6 C7 F10 50.8(4) no . . .
C2 C6 C11 C12 0.3(6) no . . .
C2 C6 C11 C14 177.9(3) no . . .
C7 C6 C11 C12 -179.8(3) no . . .
C7 C6 C11 C14 -2.3(6) no . . .
C11 C6 C7 F8 -8.8(5) no . . .
C11 C6 C7 F9 111.7(4) no . . .
C11 C6 C7 F10 -129.0(4) no . . .
C4 C16 C17 C18 -100.9(4) no . . .
C5 C16 C17 C18 77.4(5) no 16_554 . .
C16 C17 C18 C19 -168.4(3) no . . .
C17 C18 C19 C20 76.2(6) no . . .
C18 C19 C20 C21 169.7(5) no . . .
C19 C20 C21 C22 -178.9(7) no . . .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.012 147 25 ' '
2 0.333 0.667 0.683 146 25 ' '
3 0.667 0.333 0.350 146 25 ' '
