#------------------------------------------------------------------------------
#$Date: 2016-02-16 02:10:39 +0100 (mar 16 de feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/38/7203821.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_7203821
loop_
_publ_author_name
'Hiraoka, Takashi'
'Kamada, Yohsuke'
'Matsumoto, Takuya'
'Fujiwara, Hideki'
'Sugimoto, Toyonari'
'Noguchi, Satoru'
'Ishida, Takekazu'
'Nakazumi, Hiroyuki'
'Katori, Hiroko Aruga'
_publ_section_title
;
 Metallic/semiconducting behaviors and an antiferromagnetic ordering of
 FeBr4--d spins in (Benzo-TTFVS)2·MX4 (M = Fe, Ga; X = Cl, Br)
;
_journal_issue                   34
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              3479
_journal_paper_doi               10.1039/b506725a
_journal_volume                  15
_journal_year                    2005
_chemical_formula_moiety         'C13 H6 Br2 Ga0.50 S7 '
_chemical_formula_sum            'C13 H6 Br2 Ga0.5 S7'
_chemical_formula_weight         581.28
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90.0000(8)
_cell_angle_beta                 106.0624(10)
_cell_angle_gamma                90.0000(8)
_cell_formula_units_Z            4
_cell_length_a                   7.073(2)
_cell_length_b                   35.602(7)
_cell_length_c                   7.661(2)
_cell_measurement_reflns_used    4602
_cell_measurement_temperature    298.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     1853.8(8)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure Ver. 3.5.1'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.9874
_diffrn_measured_fraction_theta_max 0.9874
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            8596
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_exptl_absorpt_coefficient_mu    5.877
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.083
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1126.00
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.52
_refine_diff_density_min         -1.34
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.063
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     214
_refine_ls_number_reflns         2297
_refine_ls_R_factor_gt           0.0430
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/σ²(Fo)'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         0.0350
_reflns_number_gt                2297
_reflns_number_total             4298
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            b506725a.txt
_cod_data_source_block           GaBr4salt
_cod_original_cell_volume        1853.8(7)
_cod_original_formula_sum        'C13 H6 Br2 Ga0.50 S7 '
_cod_database_code               7203821
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,-z
x,-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
_atom_site_disorder_assembly
_atom_site_disorder_group
Br(1) Br 0.4774(1) 0.30358(3) 0.68633(12) 0.0842(3) Uani 1.00 1 d . . .
Br(2) Br 0.9257(2) 0.2500 0.6462(2) 0.0778(5) Uani 1.00 1 d . . .
Br(3) Br 0.7855(2) 0.2500 1.0886(2) 0.0922(5) Uani 1.00 1 d . . .
Ga(1) Ga 0.6656(2) 0.2500 0.7759(1) 0.0531(4) Uani 1.00 1 d . . .
S(1) S 0.7910(2) 0.03058(5) 1.2862(2) 0.0382(5) Uani 1.00 1 d . . .
S(2) S 0.7117(2) 0.07508(5) 0.9501(2) 0.0402(5) Uani 1.00 1 d . . .
S(3) S 0.7772(2) -0.04517(5) 1.0522(2) 0.0375(5) Uani 1.00 1 d . . .
S(4) S 0.7076(2) -0.00058(5) 0.7195(2) 0.0403(5) Uani 1.00 1 d . . .
S(5) S 0.6838(3) -0.06559(5) 0.4791(2) 0.0459(6) Uani 1.00 1 d . . .
S(6) S 0.8029(3) -0.13093(5) 1.0656(2) 0.0552(6) Uani 1.00 1 d . . .
S(7) S 0.7315(3) -0.13890(5) 0.6769(2) 0.0464(6) Uani 1.00 1 d . . .
C(1) C 0.8060(9) 0.1351(2) 1.4818(9) 0.049(2) Uani 1.00 1 d . . .
C(2) C 0.7676(9) 0.1567(2) 1.3234(10) 0.051(2) Uani 1.00 1 d . . .
C(3) C 0.8167(9) 0.0971(2) 1.4779(8) 0.042(2) Uani 1.00 1 d . . .
C(4) C 0.7390(9) 0.1392(2) 1.1572(9) 0.041(2) Uani 1.00 1 d . . .
C(5) C 0.7854(8) 0.0791(2) 1.3089(8) 0.032(2) Uani 1.00 1 d . . .
C(6) C 0.7473(8) 0.1005(2) 1.1514(8) 0.032(2) Uani 1.00 1 d . . .
C(7) C 0.7503(8) 0.0310(2) 1.0515(8) 0.032(2) Uani 1.00 1 d . . .
C(8) C 0.7466(8) -0.0008(2) 0.9536(7) 0.032(2) Uani 1.00 1 d . . .
C(9) C 0.7492(8) -0.0701(2) 0.8472(8) 0.031(2) Uani 1.00 1 d . . .
C(10) C 0.7172(8) -0.0492(2) 0.6887(8) 0.033(2) Uani 1.00 1 d . . .
C(11) C 0.7600(8) -0.1091(2) 0.8579(8) 0.035(2) Uani 1.00 1 d . . .
C(12) C 0.7989(11) -0.1759(2) 0.9836(11) 0.064(3) Uani 1.00 1 d . . .
C(13) C 0.7685(11) -0.1791(2) 0.8075(11) 0.063(3) Uani 1.00 1 d . . .
H(1) H 0.8258 0.1473 1.5958 0.059 Uiso 1.00 1 c . . .
H(2) H 0.7609 0.1833 1.3305 0.061 Uiso 1.00 1 c . . .
H(3) H 0.8441 0.0827 1.5864 0.051 Uiso 1.00 1 c . . .
H(4) H 0.7140 0.1533 1.0480 0.048 Uiso 1.00 1 c . . .
H(5) H 0.8165 -0.1971 1.0622 0.077 Uiso 1.00 1 c . . .
H(6) H 0.7682 -0.2030 0.7524 0.076 Uiso 1.00 1 c . . .
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 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
Br Br -0.290 2.459
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ga Ga 0.231 1.608
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.125 0.123
;
International Tables for Crystallography
(1992, 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_2
_geom_angle_site_symmetry_3
Br(1) Ga(1) Br(2) 109.35(5) yes . . .
Br(1) Ga(1) Br(3) 108.85(5) yes . . .
Br(2) Ga(1) Br(3) 109.69(7) yes . . .
C(5) S(1) C(7) 95.3(3) yes . . .
C(6) S(2) C(7) 96.2(3) yes . . .
C(8) S(3) C(9) 95.8(3) yes . . .
C(8) S(4) C(10) 97.6(3) yes . . .
C(11) S(6) C(12) 95.9(4) yes . . .
C(11) S(7) C(13) 94.5(3) yes . . .
C(2) C(1) C(3) 121.8(7) yes . . .
C(4) C(2) C(1) 119.7(6) yes . . .
C(5) C(3) C(1) 118.7(6) yes . . .
C(6) C(4) C(2) 119.0(6) yes . . .
C(6) C(5) S(1) 117.6(5) yes . . .
C(6) C(5) C(3) 119.5(6) yes . . .
S(1) C(5) C(3) 122.9(5) yes . . .
S(2) C(6) C(4) 123.4(5) yes . . .
S(2) C(6) C(5) 115.3(5) yes . . .
C(4) C(6) C(5) 121.3(6) yes . . .
C(8) C(7) S(1) 122.4(5) yes . . .
C(8) C(7) S(2) 122.1(4) yes . . .
S(1) C(7) S(2) 115.5(3) yes . . .
S(3) C(8) S(4) 114.8(3) yes . . .
S(3) C(8) C(7) 122.6(5) yes . . .
S(4) C(8) C(7) 122.7(5) yes . . .
C(10) C(9) C(11) 125.5(6) yes . . .
C(10) C(9) S(3) 117.2(5) yes . . .
C(11) C(9) S(3) 117.3(4) yes . . .
S(4) C(10) S(5) 118.5(3) yes . . .
S(4) C(10) C(9) 114.6(5) yes . . .
S(5) C(10) C(9) 126.9(5) yes . . .
S(6) C(11) S(7) 114.9(4) yes . . .
S(6) C(11) C(9) 119.8(5) yes . . .
S(7) C(11) C(9) 125.3(5) yes . . .
C(13) C(12) S(6) 116.0(6) yes . . .
S(7) C(13) C(12) 118.8(6) yes . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Br(1) Ga(1) 2.318(1) yes . .
Br(2) Ga(1) 2.320(2) yes . .
Br(3) Ga(1) 2.310(1) yes . .
S(1) C(5) 1.738(6) yes . .
S(1) C(7) 1.741(6) yes . .
S(2) C(6) 1.746(6) yes . .
S(2) C(7) 1.739(6) yes . .
S(3) C(8) 1.737(6) yes . .
S(3) C(9) 1.767(6) yes . .
S(4) C(8) 1.737(6) yes . .
S(4) C(10) 1.749(6) yes . .
S(5) C(10) 1.663(6) yes . .
S(6) C(11) 1.720(6) yes . .
S(6) C(12) 1.718(8) yes . .
S(7) C(11) 1.712(6) yes . .
S(7) C(13) 1.724(8) yes . .
C(1) C(2) 1.40(1) yes . .
C(1) C(3) 1.36(1) yes . .
C(2) C(4) 1.38(1) yes . .
C(3) C(5) 1.406(9) yes . .
C(4) C(6) 1.377(9) yes . .
C(5) C(6) 1.390(9) yes . .
C(7) C(8) 1.356(8) yes . .
C(9) C(10) 1.389(8) yes . .
C(9) C(11) 1.392(9) yes . .
C(12) C(13) 1.31(1) yes . .
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Br(1) Br(1) 3.815(2) yes . 55504
Br(1) Br(2) 3.785(2) yes . 55501
Br(1) Br(3) 3.764(1) yes . 55501
Br(1) S(7) 3.442(2) yes . 65602
Br(1) C(4) 4.111(6) yes . 55504
Br(1) C(13) 3.752(8) yes . 65602
Br(2) Br(1) 3.785(2) yes . 55501
Br(2) Br(1) 3.785(2) yes . 55504
Br(2) Br(3) 3.786(2) yes . 55501
Br(3) Br(1) 3.764(1) yes . 55501
Br(3) Br(1) 3.764(1) yes . 55504
Br(3) Br(2) 3.786(2) yes . 55501
Br(3) Br(2) 4.109(2) yes . 55601
Br(3) C(2) 3.797(7) yes . 55501
Br(3) C(2) 3.797(7) yes . 55504
Br(3) C(4) 4.007(6) yes . 55501
Br(3) C(4) 4.007(6) yes . 55504
S(1) S(2) 2.942(2) yes . 55501
S(1) S(3) 3.225(2) yes . 55501
S(1) S(4) 3.699(2) yes . 55601
S(1) S(5) 3.886(3) yes . 55601
S(1) C(1) 4.002(8) yes . 55501
S(1) C(3) 2.766(7) yes . 55501
S(1) C(4) 3.982(7) yes . 55501
S(1) C(6) 2.681(7) yes . 55501
S(1) C(8) 2.721(6) yes . 55501
S(2) S(1) 2.942(2) yes . 55501
S(2) S(4) 3.217(2) yes . 55501
S(2) S(5) 3.696(2) yes . 65603
S(2) C(2) 4.019(8) yes . 55501
S(2) C(3) 3.982(7) yes . 55501
S(2) C(4) 2.755(7) yes . 55501
S(2) C(5) 2.656(6) yes . 55501
S(2) C(8) 2.714(6) yes . 55501
S(3) S(1) 3.225(2) yes . 55501
S(3) S(4) 2.926(2) yes . 55501
S(3) S(5) 3.586(2) yes . 55601
S(3) S(6) 3.059(3) yes . 55501
S(3) C(7) 2.719(6) yes . 55501
S(3) C(10) 2.702(6) yes . 55501
S(3) C(11) 2.704(6) yes . 55501
S(4) S(2) 3.217(2) yes . 55501
S(4) S(3) 2.926(2) yes . 55501
S(4) S(4) 3.804(2) yes . 65603
S(4) S(5) 2.934(2) yes . 55501
S(4) S(5) 3.633(2) yes . 65603
S(4) C(7) 2.720(6) yes . 55501
S(4) C(9) 2.649(7) yes . 55501
S(4) C(10) 4.092(5) yes . 65603
S(4) C(11) 3.997(7) yes . 55501
S(5) S(2) 3.696(2) yes . 65603
S(5) S(4) 2.934(2) yes . 55501
S(5) S(4) 3.633(2) yes . 65603
S(5) S(7) 2.990(2) yes . 55501
S(5) C(9) 2.733(6) yes . 55501
S(5) C(11) 3.202(6) yes . 55501
S(6) S(3) 3.059(3) yes . 55501
S(6) S(5) 4.199(3) yes . 55601
S(6) S(7) 2.893(3) yes . 55501
S(6) C(9) 2.698(6) yes . 55501
S(6) C(10) 4.026(6) yes . 55501
S(6) C(13) 2.578(8) yes . 55501
S(7) Br(1) 3.442(2) yes . 64602
S(7) S(5) 2.990(2) yes . 55501
S(7) S(6) 2.893(3) yes . 55501
S(7) C(9) 2.761(7) yes . 55501
S(7) C(10) 3.199(6) yes . 55501
S(7) C(12) 2.621(8) yes . 55501
C(1) Br(1) 3.826(8) yes . 55604
C(1) S(1) 4.002(8) yes . 55501
C(1) C(4) 2.40(1) yes . 55501
C(1) C(5) 2.38(1) yes . 55501
C(1) C(6) 2.741(9) yes . 55501
C(2) Br(1) 4.136(8) yes . 55604
C(2) Br(2) 4.108(7) yes . 55601
C(2) Br(3) 3.797(7) yes . 55501
C(2) S(2) 4.019(8) yes . 55501
C(2) C(3) 2.41(1) yes . 55501
C(2) C(5) 2.768(9) yes . 55501
C(2) C(6) 2.38(1) yes . 55501
C(3) S(1) 2.766(7) yes . 55501
C(3) S(2) 3.982(7) yes . 55501
C(3) S(2) 3.967(7) yes . 55601
C(3) S(4) 4.112(7) yes . 55601
C(3) C(2) 2.41(1) yes . 55501
C(3) C(4) 2.798(9) yes . 55501
C(3) C(6) 2.415(9) yes . 55501
C(3) C(7) 3.947(9) yes . 55501
C(4) Br(1) 4.111(6) yes . 55504
C(4) Br(3) 4.007(6) yes . 55501
C(4) S(1) 3.982(7) yes . 55501
C(4) S(2) 2.755(7) yes . 55501
C(4) C(1) 2.40(1) yes . 55501
C(4) C(3) 2.798(9) yes . 55501
C(4) C(5) 2.412(9) yes . 55501
C(4) C(7) 3.940(9) yes . 55501
C(5) S(2) 2.656(6) yes . 55501
C(5) C(1) 2.38(1) yes . 55501
C(5) C(2) 2.768(9) yes . 55501
C(5) C(4) 2.412(9) yes . 55501
C(5) C(7) 2.571(9) yes . 55501
C(5) C(8) 3.895(9) yes . 55501
C(6) S(1) 2.681(7) yes . 55501
C(6) C(1) 2.741(9) yes . 55501
C(6) C(2) 2.38(1) yes . 55501
C(6) C(3) 2.415(9) yes . 55501
C(6) C(7) 2.593(9) yes . 55501
C(6) C(8) 3.914(9) yes . 55501
C(7) S(3) 2.719(6) yes . 55501
C(7) S(4) 2.720(6) yes . 55501
C(7) C(3) 3.947(9) yes . 55501
C(7) C(4) 3.940(9) yes . 55501
C(7) C(5) 2.571(9) yes . 55501
C(7) C(6) 2.593(9) yes . 55501
C(7) C(9) 3.925(9) yes . 55501
C(7) C(10) 3.945(8) yes . 55501
C(8) S(1) 2.721(6) yes . 55501
C(8) S(2) 2.714(6) yes . 55501
C(8) C(5) 3.895(9) yes . 55501
C(8) C(6) 3.914(9) yes . 55501
C(8) C(9) 2.599(9) yes . 55501
C(8) C(10) 2.624(8) yes . 55501
C(8) C(11) 3.930(9) yes . 55501
C(9) S(4) 2.649(7) yes . 55501
C(9) S(5) 2.733(6) yes . 55501
C(9) S(6) 2.698(6) yes . 55501
C(9) S(7) 2.761(7) yes . 55501
C(9) C(7) 3.925(9) yes . 55501
C(9) C(8) 2.599(9) yes . 55501
C(9) C(12) 3.90(1) yes . 55501
C(9) C(13) 3.90(1) yes . 55501
C(10) S(3) 2.702(6) yes . 55501
C(10) S(4) 4.092(5) yes . 65603
C(10) S(6) 4.026(6) yes . 55501
C(10) S(7) 3.199(6) yes . 55501
C(10) C(7) 3.945(8) yes . 55501
C(10) C(8) 2.624(8) yes . 55501
C(10) C(11) 2.473(9) yes . 55501
C(11) S(3) 2.704(6) yes . 55501
C(11) S(4) 3.997(7) yes . 55501
C(11) S(5) 3.202(6) yes . 55501
C(11) C(8) 3.930(9) yes . 55501
C(11) C(10) 2.473(9) yes . 55501
C(11) C(12) 2.55(1) yes . 55501
C(11) C(13) 2.52(1) yes . 55501
C(12) S(7) 2.621(8) yes . 55501
C(12) C(9) 3.90(1) yes . 55501
C(12) C(11) 2.55(1) yes . 55501
C(13) Br(1) 3.752(8) yes . 64602
C(13) S(6) 2.578(8) yes . 55501
C(13) C(9) 3.90(1) yes . 55501
C(13) C(11) 2.52(1) yes . 55501
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C(7) S(1) C(5) C(3) -178.1(5) yes . . . .
C(7) S(1) C(5) C(6) 2.1(5) yes . . . .
C(5) S(1) C(7) S(2) -3.2(3) yes . . . .
C(5) S(1) C(7) C(8) 177.5(5) yes . . . .
C(7) S(2) C(6) C(4) 178.5(5) yes . . . .
C(7) S(2) C(6) C(5) -1.6(5) yes . . . .
C(6) S(2) C(7) S(1) 3.0(3) yes . . . .
C(6) S(2) C(7) C(8) -177.7(5) yes . . . .
C(9) S(3) C(8) S(4) -0.4(3) yes . . . .
C(9) S(3) C(8) C(7) 178.7(5) yes . . . .
C(8) S(3) C(9) C(10) 0.6(5) yes . . . .
C(8) S(3) C(9) C(11) -179.0(4) yes . . . .
C(10) S(4) C(8) S(3) 0.2(3) yes . . . .
C(10) S(4) C(8) C(7) -178.9(5) yes . . . .
C(8) S(4) C(10) S(5) 179.0(3) yes . . . .
C(8) S(4) C(10) C(9) 0.2(5) yes . . . .
C(12) S(6) C(11) S(7) 0.7(3) yes . . . .
C(12) S(6) C(11) C(9) -179.8(5) yes . . . .
C(11) S(6) C(12) C(13) 0.2(6) yes . . . .
C(13) S(7) C(11) S(6) -1.2(3) yes . . . .
C(13) S(7) C(11) C(9) 179.4(5) yes . . . .
C(11) S(7) C(13) C(12) 1.5(7) yes . . . .
C(3) C(1) C(2) C(4) 0(1) yes . . . .
C(2) C(1) C(3) C(5) 0(1) yes . . . .
C(1) C(2) C(4) C(6) 0(1) yes . . . .
C(1) C(3) C(5) S(1) -178.8(5) yes . . . .
C(1) C(3) C(5) C(6) 0.9(9) yes . . . .
C(2) C(4) C(6) S(2) 179.4(5) yes . . . .
C(2) C(4) C(6) C(5) -0.5(9) yes . . . .
S(1) C(5) C(6) S(2) -0.4(7) yes . . . .
S(1) C(5) C(6) C(4) 179.6(5) yes . . . .
C(3) C(5) C(6) S(2) 179.8(5) yes . . . .
C(3) C(5) C(6) C(4) -0.2(9) yes . . . .
S(1) C(7) C(8) S(3) 1.4(8) yes . . . .
S(1) C(7) C(8) S(4) -179.6(4) yes . . . .
S(2) C(7) C(8) S(3) -177.9(4) yes . . . .
S(2) C(7) C(8) S(4) 1.1(8) yes . . . .
S(3) C(9) C(10) S(4) -0.6(7) yes . . . .
S(3) C(9) C(10) S(5) -179.3(4) yes . . . .
C(11) C(9) C(10) S(4) 179.0(5) yes . . . .
C(11) C(9) C(10) S(5) 0.3(9) yes . . . .
S(3) C(9) C(11) S(6) -1.0(7) yes . . . .
S(3) C(9) C(11) S(7) 178.4(4) yes . . . .
C(10) C(9) C(11) S(6) 179.4(5) yes . . . .
C(10) C(9) C(11) S(7) -1.2(9) yes . . . .
S(6) C(12) C(13) S(7) -1.2(9) yes . . . .
