#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/21/7102174.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_7102174
loop_
_publ_author_name
'Murata, Tsuyoshi'
'Morita, Yasushi'
'Yakiyama, Yumi'
'Nishimura, Yoshie'
'Ise, Tomoaki'
'Shiomi, Daisuke'
'Sato, Kazunobu'
'Takui, Takeji'
'Nakasuji, Kazuhiro'
_publ_section_title
;
 Zwitterionic pi-radical involving EDT-TTF-imidazole and F4TCNQ: redox
 properties and self-assembled structure by hydrogen-bonds and multiple
 S...S interactions.
;
_journal_issue                   39
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4009
_journal_page_last               4011
_journal_paper_doi               10.1039/b707113b
_journal_year                    2007
_chemical_formula_moiety         'C23 H7 F4 N6 S6, C4 H8 O, 2(C2 H3 N)'
_chemical_formula_sum            'C31 H21 F4 N8 O S6'
_chemical_formula_weight         789.91
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 104.751(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.050(7)
_cell_length_b                   25.24(2)
_cell_length_c                   12.334(8)
_cell_measurement_reflns_used    6184
_cell_measurement_temperature    150.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      4.8
_cell_volume                     3326(3)
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_collection       CRYSTALCLEAR
_computing_data_reduction        'teXsan Ver. 2.0'
_computing_publication_material  'teXsan Ver. 2.0'
_computing_structure_refinement  'teXsan Ver. 2.0'
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.9705
_diffrn_measured_fraction_theta_max 0.9705
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            23718
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_exptl_absorpt_coefficient_mu    0.476
_exptl_absorpt_correction_T_max  0.827
_exptl_absorpt_correction_T_min  0.827
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1612.00
_exptl_crystal_size_max          0.800
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.400
_refine_diff_density_max         1.84
_refine_diff_density_min         -1.54
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.522
_refine_ls_number_parameters     413
_refine_ls_number_reflns         7402
_refine_ls_R_factor_gt           0.0735
_refine_ls_shift/su_max          0.0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²) + (0.05100(Max(Fo²,0) + 2Fc²)/3)²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2017
_reflns_number_gt                5520
_reflns_number_total             7402
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            b707113b.txt
_cod_data_source_block           tm5307
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_original_formula_sum        'C31 H21 F4 N8 O S6 '
_cod_database_code               7102174
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2+x,1/2-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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
S(1) S 0.48681(7) 0.02591(3) 0.20171(6) 0.0283(2) Uani 1.00 1 d .
S(2) S 0.56903(7) 0.10108(3) 0.05536(6) 0.0293(2) Uani 1.00 1 d .
S(3) S 0.67531(7) -0.06114(3) 0.15238(6) 0.0310(2) Uani 1.00 1 d .
S(4) S 0.76028(7) 0.01148(3) 0.00526(7) 0.0301(2) Uani 1.00 1 d .
S(5) S 0.81772(9) -0.15235(4) 0.10785(8) 0.0421(2) Uani 1.00 1 d .
S(6) S 0.93646(8) -0.06594(4) -0.05528(7) 0.0350(2) Uani 1.00 1 d .
F(1) F -0.1283(2) 0.06373(9) 0.2633(2) 0.0500(6) Uani 1.00 1 d .
F(2) F 0.1515(2) 0.11369(9) 0.6029(2) 0.0448(5) Uani 1.00 1 d .
F(3) F -0.2977(2) 0.12751(10) 0.3050(2) 0.0620(7) Uani 1.00 1 d .
F(4) F -0.0164(2) 0.17846(9) 0.6442(2) 0.0460(6) Uani 1.00 1 d .
O(1) O 0.3784(4) -0.1142(2) 0.2248(3) 0.1356 Uiso 1.00 1 d G
N(1) N 0.2702(3) 0.1431(1) 0.2608(2) 0.0330(7) Uani 1.00 1 d .
N(2) N 0.2875(2) 0.0574(1) 0.3053(2) 0.0273(6) Uani 1.00 1 d .
N(3) N 0.0271(3) -0.0349(1) 0.2843(3) 0.0462(9) Uani 1.00 1 d .
N(4) N 0.2637(3) 0.0040(1) 0.5852(3) 0.0485(9) Uani 1.00 1 d .
N(5) N -0.4826(4) 0.2037(2) 0.3767(4) 0.098(2) Uani 1.00 1 d .
N(6) N -0.2173(3) 0.2624(1) 0.6519(3) 0.0560(10) Uani 1.00 1 d .
N(7) N -0.0866(6) 0.1885(3) 0.1591(5) 0.139(2) Uani 1.00 1 d .
N(8) N 0.4696(5) -0.2245(2) 0.0311(4) 0.092(2) Uani 1.00 1 d .
C(1) C 0.1839(3) 0.1331(1) 0.3195(3) 0.0311(8) Uani 1.00 1 d .
C(2) C 0.1955(3) 0.0806(1) 0.3461(2) 0.0262(7) Uani 1.00 1 d .
C(3) C 0.3293(3) 0.0969(1) 0.2537(2) 0.0271(7) Uani 1.00 1 d .
C(4) C 0.4235(3) 0.0894(1) 0.1917(3) 0.0276(7) Uani 1.00 1 d .
C(5) C 0.4632(3) 0.1242(1) 0.1254(3) 0.0279(7) Uani 1.00 1 d .
C(6) C 0.5810(3) 0.0387(1) 0.1134(2) 0.0270(7) Uani 1.00 1 d .
C(7) C 0.6636(3) 0.0001(1) 0.0918(2) 0.0270(7) Uani 1.00 1 d .
C(8) C 0.8226(3) -0.0515(1) 0.0156(3) 0.0298(8) Uani 1.00 1 d .
C(9) C 0.7801(3) -0.0859(1) 0.0823(3) 0.0290(7) Uani 1.00 1 d .
C(10) C 1.0248(3) -0.1116(2) 0.0437(4) 0.050(1) Uani 1.00 1 d .
C(11) C 0.9563(4) -0.1614(2) 0.0589(4) 0.058(1) Uani 1.00 1 d .
C(12) C 0.1181(3) 0.0485(1) 0.4075(2) 0.0271(7) Uani 1.00 1 d .
C(13) C 0.0641(3) 0.0017(1) 0.3363(3) 0.0320(8) Uani 1.00 1 d .
C(14) C 0.1998(3) 0.0241(1) 0.5096(3) 0.0319(8) Uani 1.00 1 d .
C(15) C 0.0179(3) 0.0829(1) 0.4352(2) 0.0265(7) Uani 1.00 1 d .
C(16) C -0.0999(3) 0.0903(1) 0.3607(3) 0.0319(8) Uani 1.00 1 d .
C(17) C 0.0396(3) 0.1153(1) 0.5291(2) 0.0284(7) Uani 1.00 1 d .
C(18) C -0.1867(3) 0.1241(1) 0.3820(3) 0.0365(8) Uani 1.00 1 d .
C(19) C -0.0486(3) 0.1494(1) 0.5492(3) 0.0299(8) Uani 1.00 1 d .
C(20) C -0.1672(3) 0.1564(1) 0.4774(3) 0.0290(7) Uani 1.00 1 d .
C(21) C -0.2584(3) 0.1932(1) 0.4977(3) 0.0376(9) Uani 1.00 1 d .
C(22) C -0.3808(4) 0.1977(2) 0.4282(4) 0.058(1) Uani 1.00 1 d .
C(23) C -0.2313(3) 0.2301(1) 0.5833(3) 0.0368(9) Uani 1.00 1 d .
C(24) C -0.1491(6) 0.2166(3) 0.1892(5) 0.091(2) Uani 1.00 1 d .
C(25) C -0.2313(7) 0.2518(3) 0.2274(6) 0.110(2) Uani 1.00 1 d .
C(26) C 0.3844(5) -0.2250(2) 0.0663(4) 0.069(1) Uani 1.00 1 d .
C(27) C 0.2760(7) -0.2245(3) 0.1112(6) 0.119(2) Uani 1.00 1 d .
C(28) C 0.5306(5) -0.1151(3) 0.4126(4) 0.1356 Uiso 1.00 1 d G
C(29) C 0.4233(6) -0.0771(2) 0.4182(4) 0.1356 Uiso 1.00 1 d G
C(30) C 0.3293(5) -0.0765(2) 0.3021(4) 0.1356 Uiso 1.00 1 d G
C(31) C 0.5028(4) -0.1381(2) 0.2931(4) 0.1356 Uiso 1.00 1 d G
H(1) H 0.2868 0.1763 0.2305 0.0396 Uiso 1.00 1 calc .
H(2) H 0.1273 0.1578 0.3385 0.0382 Uiso 1.00 1 calc .
H(3) H 0.4328 0.1597 0.1164 0.0350 Uiso 1.00 1 calc .
H(4) H 1.0503 -0.0946 0.1164 0.0597 Uiso 1.00 1 calc .
H(5) H 1.0990 -0.1215 0.0225 0.0597 Uiso 1.00 1 calc .
H(6) H 1.0109 -0.1844 0.1099 0.0718 Uiso 1.00 1 calc .
H(7) H 0.9312 -0.1786 -0.0128 0.0718 Uiso 1.00 1 calc .
H(8) H -0.1991 0.2866 0.2324 0.1234 Uiso 1.00 1 calc .
H(9) H -0.2433 0.2405 0.2961 0.1234 Uiso 1.00 1 calc .
H(10) H -0.3127 0.2521 0.1724 0.1234 Uiso 1.00 1 calc .
H(11) H 0.2359 -0.2583 0.1003 0.1315 Uiso 1.00 1 calc .
H(12) H 0.3007 -0.2168 0.1890 0.1315 Uiso 1.00 1 calc .
H(13) H 0.2186 -0.1983 0.0736 0.1315 Uiso 1.00 1 calc .
H(14) H 0.4948 -0.1814 0.2962 0.1356 Uiso 1.00 1 calc G
H(15) H 0.5787 -0.1275 0.2541 0.1356 Uiso 1.00 1 calc G
H(16) H 0.6199 -0.0934 0.4315 0.1356 Uiso 1.00 1 calc G
H(17) H 0.5360 -0.1474 0.4736 0.1356 Uiso 1.00 1 calc G
H(18) H 0.3768 -0.0909 0.4819 0.1356 Uiso 1.00 1 calc G
H(19) H 0.4606 -0.0370 0.4398 0.1356 Uiso 1.00 1 calc G
H(20) H 0.3210 -0.0361 0.2675 0.1356 Uiso 1.00 1 calc G
H(21) H 0.2371 -0.0901 0.3096 0.1356 Uiso 1.00 1 calc G
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
F F 0.017 0.010
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
N N 0.006 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
S S 0.125 0.123
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
O O 0.011 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
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
C(4) S(1) C(6) 94.6(2) yes
C(5) S(2) C(6) 95.3(2) yes
C(7) S(3) C(9) 95.4(2) yes
C(7) S(4) C(8) 95.8(2) yes
C(9) S(5) C(11) 104.3(2) yes
C(8) S(6) C(10) 97.6(2) yes
C(1) N(1) C(3) 106.9(3) yes
C(2) N(2) C(3) 103.6(3) yes
N(1) C(1) C(2) 105.8(3) yes
N(2) C(2) C(1) 111.0(3) yes
N(2) C(2) C(12) 121.4(3) yes
C(1) C(2) C(12) 127.6(3) yes
N(1) C(3) N(2) 112.6(3) yes
N(1) C(3) C(4) 124.8(3) yes
N(2) C(3) C(4) 122.5(3) yes
S(1) C(4) C(3) 114.4(2) yes
S(1) C(4) C(5) 117.2(3) yes
C(3) C(4) C(5) 128.4(3) yes
S(2) C(5) C(4) 116.7(2) yes
S(1) C(6) S(2) 116.1(2) yes
S(1) C(6) C(7) 121.3(2) yes
S(2) C(6) C(7) 122.6(3) yes
S(3) C(7) S(4) 115.7(2) yes
S(3) C(7) C(6) 121.6(3) yes
S(4) C(7) C(6) 122.7(3) yes
S(4) C(8) S(6) 118.8(2) yes
S(4) C(8) C(9) 116.1(3) yes
S(6) C(8) C(9) 125.0(3) yes
S(3) C(9) S(5) 114.7(2) yes
S(3) C(9) C(8) 116.8(3) yes
S(5) C(9) C(8) 128.5(3) yes
S(6) C(10) C(11) 114.9(3) yes
S(5) C(11) C(10) 115.8(3) yes
C(2) C(12) C(13) 108.6(3) yes
C(2) C(12) C(14) 110.4(3) yes
C(2) C(12) C(15) 110.2(3) yes
C(13) C(12) C(14) 103.6(3) yes
C(13) C(12) C(15) 112.2(3) yes
C(14) C(12) C(15) 111.6(3) yes
N(3) C(13) C(12) 177.3(3) yes
N(4) C(14) C(12) 177.3(4) yes
C(12) C(15) C(16) 122.6(3) yes
C(12) C(15) C(17) 123.1(2) yes
C(16) C(15) C(17) 113.8(3) yes
F(1) C(16) C(15) 119.2(3) yes
F(1) C(16) C(18) 118.1(3) yes
C(15) C(16) C(18) 122.7(3) yes
F(2) C(17) C(15) 118.9(3) yes
F(2) C(17) C(19) 118.2(3) yes
C(15) C(17) C(19) 122.9(3) yes
F(3) C(18) C(16) 117.7(3) yes
F(3) C(18) C(20) 118.1(3) yes
C(16) C(18) C(20) 124.2(3) yes
F(4) C(19) C(17) 117.1(3) yes
F(4) C(19) C(20) 118.8(3) yes
C(17) C(19) C(20) 124.1(3) yes
C(18) C(20) C(19) 112.3(3) yes
C(18) C(20) C(21) 123.9(3) yes
C(19) C(20) C(21) 123.9(3) yes
C(20) C(21) C(22) 123.5(3) yes
C(20) C(21) C(23) 122.9(3) yes
C(22) C(21) C(23) 113.5(3) yes
N(5) C(22) C(21) 175.3(5) yes
N(6) C(23) C(21) 175.0(4) yes
N(7) C(24) C(25) 178.8(7) yes
N(8) C(26) C(27) 178.8(6) yes
C(30) O(1) C(31) 108.0 yes
O(1) C(30) C(29) 108.0 yes
C(30) C(29) C(28) 108.0 yes
C(29) C(28) C(31) 108.0 yes
O(1) C(31) C(28) 108.0 yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
S(1) C(4) 1.739(3) yes
S(1) C(6) 1.718(3) yes
S(2) C(5) 1.724(4) yes
S(2) C(6) 1.721(3) yes
S(3) C(7) 1.708(3) yes
S(3) C(9) 1.729(4) yes
S(4) C(7) 1.715(3) yes
S(4) C(8) 1.724(3) yes
S(5) C(9) 1.738(3) yes
S(5) C(11) 1.798(5) yes
S(6) C(8) 1.743(4) yes
S(6) C(10) 1.779(4) yes
F(1) C(16) 1.341(4) yes
F(2) C(17) 1.337(3) yes
F(3) C(18) 1.350(4) yes
F(4) C(19) 1.350(4) yes
N(1) C(1) 1.360(5) yes
N(1) C(3) 1.351(4) yes
N(2) C(2) 1.375(4) yes
N(2) C(3) 1.327(4) yes
N(3) C(13) 1.140(4) yes
N(4) C(14) 1.136(4) yes
N(5) C(22) 1.152(6) yes
N(6) C(23) 1.157(5) yes
N(7) C(24) 1.118(10) yes
N(8) C(26) 1.133(8) yes
C(1) C(2) 1.365(4) yes
C(2) C(12) 1.513(5) yes
C(3) C(4) 1.452(5) yes
C(4) C(5) 1.349(5) yes
C(6) C(7) 1.405(5) yes
C(8) C(9) 1.359(5) yes
C(10) C(11) 1.503(6) yes
C(12) C(13) 1.502(4) yes
C(12) C(14) 1.483(4) yes
C(12) C(15) 1.514(5) yes
C(15) C(16) 1.401(4) yes
C(15) C(17) 1.388(4) yes
C(16) C(18) 1.358(5) yes
C(17) C(19) 1.370(5) yes
C(18) C(20) 1.402(5) yes
C(19) C(20) 1.394(4) yes
C(20) C(21) 1.439(5) yes
C(21) C(22) 1.409(5) yes
C(21) C(23) 1.382(5) yes
C(24) C(25) 1.43(1) yes
C(26) C(27) 1.44(1) yes
O(1) C(30) 1.540 yes
O(1) C(31) 1.540 yes
C(28) C(29) 1.540 yes
C(28) C(31) 1.540 yes
C(29) C(30) 1.540 yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
S(1) S(4) 3.363(1) 3_655
S(1) N(4) 3.375(3) 3_656
S(1) F(3) 3.510(3) 1_655
S(1) C(30) 3.513(6) .
S(2) F(3) 3.128(2) 1_655
S(2) N(8) 3.284(5) 3_655
S(2) S(3) 3.369(2) 3_655
S(2) C(26) 3.563(5) 3_655
S(3) F(2) 3.404(2) 3_656
S(3) N(4) 3.450(3) 3_656
S(3) C(31) 3.478(6) .
S(4) F(1) 3.375(2) 1_655
S(4) S(6) 3.528(2) 3_755
S(5) F(4) 3.345(2) 3_656
S(5) C(25) 3.448(8) 2_545
S(6) C(3) 3.400(3) 3_655
S(6) N(2) 3.434(3) 3_655
S(6) C(2) 3.530(3) 3_655
S(6) N(1) 3.534(3) 3_655
F(1) C(7) 3.140(4) 1_455
F(1) N(4) 3.174(4) 3_556
F(1) C(6) 3.332(4) 1_455
F(1) N(7) 3.476(7) .
F(2) N(3) 3.343(4) 3_556
F(2) C(28) 3.567(6) 3_656
F(3) C(5) 2.985(4) 1_455
F(3) C(4) 3.190(4) 1_455
F(3) C(6) 3.285(4) 1_455
F(3) C(24) 3.315(7) .
F(3) C(25) 3.412(8) .
F(3) N(4) 3.569(4) 3_556
F(4) N(8) 3.394(6) 2_555
F(4) C(25) 3.526(8) 4_555
F(4) C(11) 3.577(5) 3_656
N(1) N(6) 2.758(4) 4_554
N(1) N(5) 3.139(5) 1_655
N(2) C(30) 3.412(6) .
N(3) C(17) 3.290(5) 3_556
N(3) C(9) 3.443(4) 1_455
N(3) C(30) 3.453(7) .
N(3) C(19) 3.518(5) 3_556
N(3) C(8) 3.529(4) 1_455
N(3) C(10) 3.538(6) 1_455
N(4) C(16) 3.162(5) 3_556
N(4) C(18) 3.393(5) 3_556
N(5) N(6) 3.389(6) 4_454
N(5) C(11) 3.492(6) 2_555
N(5) C(3) 3.504(5) 1_455
N(5) C(28) 3.568(8) 3_556
N(6) C(27) 3.292(9) 3_556
N(6) C(5) 3.550(5) 4_455
N(7) C(10) 3.370(8) 3_655
N(7) C(11) 3.427(9) 3_655
N(7) C(1) 3.434(7) .
N(7) C(16) 3.541(7) .
N(7) C(27) 3.573(9) 3_555
N(8) C(5) 3.378(6) 3_655
N(8) C(19) 3.509(6) 2_545
C(3) C(8) 3.510(4) 3_655
C(4) C(8) 3.362(4) 3_655
C(4) C(9) 3.552(4) 3_655
C(5) C(9) 3.349(4) 3_655
C(6) C(7) 3.345(4) 3_655
C(6) C(6) 3.507(6) 3_655
C(18) C(24) 3.433(7) .
C(22) C(28) 3.549(8) 3_556
C(22) C(25) 3.579(10) .
C(24) C(26) 3.545(7) 3_555
C(26) O(1) 3.423(7) .
C(26) C(31) 3.534(7) .
C(27) O(1) 3.192(8) .
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
N(1) H(1) N(6) 4_554 0.95 1.82 2.758(4) 167 no
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
S(1) C(4) C(3) N(1) 178.0(2) yes
S(1) C(4) C(3) N(2) -5.6(3) yes
S(1) C(4) C(5) S(2) 1.7(3) yes
S(1) C(6) S(2) C(5) 2.9(2) yes
S(1) C(6) C(7) S(3) -0.4(3) yes
S(1) C(6) C(7) S(4) -179.4(2) yes
S(2) C(5) C(4) C(3) -175.4(2) yes
S(2) C(6) S(1) C(4) -2.2(2) yes
S(2) C(6) C(7) S(3) 178.9(2) yes
S(2) C(6) C(7) S(4) -0.1(3) yes
S(3) C(7) S(4) C(8) 3.5(2) yes
S(3) C(9) S(5) C(11) -164.1(2) yes
S(3) C(9) C(8) S(4) -2.9(3) yes
S(3) C(9) C(8) S(6) 175.2(2) yes
S(4) C(7) S(3) C(9) -4.7(2) yes
S(4) C(8) S(6) C(10) 146.4(2) yes
S(4) C(8) C(9) S(5) 177.5(2) yes
S(5) C(9) S(3) C(7) -175.8(2) yes
S(5) C(9) C(8) S(6) -4.4(4) yes
S(5) C(11) C(10) S(6) -60.6(4) yes
S(6) C(8) S(4) C(7) -178.6(2) yes
F(1) C(16) C(15) C(12) 3.7(5) yes
F(1) C(16) C(15) C(17) 175.6(3) yes
F(1) C(16) C(18) F(3) 2.0(5) yes
F(1) C(16) C(18) C(20) -176.5(3) yes
F(2) C(17) C(15) C(12) -4.7(5) yes
F(2) C(17) C(15) C(16) -176.5(3) yes
F(2) C(17) C(19) F(4) -1.2(5) yes
F(2) C(17) C(19) C(20) 177.8(3) yes
F(3) C(18) C(16) C(15) -179.1(3) yes
F(3) C(18) C(20) C(19) -179.2(3) yes
F(3) C(18) C(20) C(21) -0.3(5) yes
F(4) C(19) C(17) C(15) 179.3(3) yes
F(4) C(19) C(20) C(18) 179.4(3) yes
F(4) C(19) C(20) C(21) 0.5(5) yes
N(1) C(1) C(2) N(2) 0.1(3) yes
N(1) C(1) C(2) C(12) -177.5(3) yes
N(1) C(3) N(2) C(2) 0.6(3) yes
N(1) C(3) C(4) C(5) -4.9(5) yes
N(2) C(2) C(12) C(13) -52.4(3) yes
N(2) C(2) C(12) C(14) 60.6(4) yes
N(2) C(2) C(12) C(15) -175.7(2) yes
N(2) C(3) N(1) C(1) -0.6(3) yes
N(2) C(3) C(4) C(5) 171.5(3) yes
C(1) N(1) C(3) C(4) 176.1(3) yes
C(1) C(2) N(2) C(3) -0.4(3) yes
C(1) C(2) C(12) C(13) 125.0(3) yes
C(1) C(2) C(12) C(14) -122.0(3) yes
C(1) C(2) C(12) C(15) 1.6(4) yes
C(2) N(2) C(3) C(4) -176.2(2) yes
C(2) C(1) N(1) C(3) 0.3(3) yes
C(2) C(12) C(15) C(16) 87.4(4) yes
C(2) C(12) C(15) C(17) -83.7(4) yes
C(3) N(2) C(2) C(12) 177.3(2) yes
C(3) C(4) S(1) C(6) 177.8(2) yes
C(4) S(1) C(6) C(7) 177.2(2) yes
C(4) C(5) S(2) C(6) -2.7(2) yes
C(5) S(2) C(6) C(7) -176.4(2) yes
C(5) C(4) S(1) C(6) 0.3(2) yes
C(6) C(7) S(3) C(9) 176.2(2) yes
C(6) C(7) S(4) C(8) -177.5(2) yes
C(7) S(3) C(9) C(8) 4.5(2) yes
C(7) S(4) C(8) C(9) -0.4(2) yes
C(8) S(6) C(10) C(11) 64.0(4) yes
C(8) C(9) S(5) C(11) 15.5(3) yes
C(9) S(5) C(11) C(10) 17.5(3) yes
C(9) C(8) S(6) C(10) -31.7(3) yes
C(12) C(15) C(16) C(18) -175.1(3) yes
C(12) C(15) C(17) C(19) 174.8(3) yes
C(13) C(12) C(15) C(16) -33.8(4) yes
C(13) C(12) C(15) C(17) 155.1(3) yes
C(14) C(12) C(15) C(16) -149.7(3) yes
C(14) C(12) C(15) C(17) 39.2(4) yes
C(15) C(16) C(18) C(20) 2.4(6) yes
C(15) C(17) C(19) C(20) -1.7(5) yes
C(16) C(15) C(17) C(19) 3.0(5) yes
C(16) C(18) C(20) C(19) -0.8(5) yes
C(16) C(18) C(20) C(21) 178.2(4) yes
C(17) C(15) C(16) C(18) -3.3(5) yes
C(17) C(19) C(20) C(18) 0.4(5) yes
C(17) C(19) C(20) C(21) -178.5(3) yes
C(18) C(20) C(21) C(22) 5.2(6) yes
C(18) C(20) C(21) C(23) -170.2(4) yes
C(19) C(20) C(21) C(22) -176.0(4) yes
C(19) C(20) C(21) C(23) 8.6(6) yes
O(1) C(30) C(29) C(28) 0.0 yes
O(1) C(31) C(28) C(29) 0.0 yes
C(30) O(1) C(31) C(28) 0.0 yes
C(30) C(29) C(28) C(31) 0.0 yes
C(29) C(30) O(1) C(31) 0.0 yes
