#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/17/7011774.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_7011774
loop_
_publ_author_name
'Fujiwara, Masahiro'
'Kato, Reizo'
_publ_section_title
;
 Unique structural and physical properties of Ni(dmit)2 anion radical
 salts characterized by short Te???S contacts (dmit =
 1,3-dithiole-2-thione-4,5-dithiolate)
;
_journal_issue                   19
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3763
_journal_paper_doi               10.1039/b203834j
_journal_year                    2002
_chemical_formula_sum            'C15 H9 Ni2 S20 Te'
_chemical_formula_weight         1075.44
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                92.49(8)
_cell_angle_beta                 110.4(1)
_cell_angle_gamma                95.36(4)
_cell_formula_units_Z            2
_cell_length_a                   7.473(2)
_cell_length_b                   36.11(1)
_cell_length_c                   6.482(2)
_cell_measurement_temperature    273.2
_cell_volume                     1626.9(14)
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR97
_diffrn_measured_fraction_theta_full 0.4928
_diffrn_measured_fraction_theta_max 0.4928
_diffrn_measurement_device_type  'MAC Science DIP320S'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4193
_diffrn_reflns_theta_full        28.84
_diffrn_reflns_theta_max         28.84
_exptl_absorpt_coefficient_mu    3.334
_exptl_absorpt_correction_T_max  0.920
_exptl_absorpt_correction_T_min  0.753
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   '(Walker & Stuart, 1983)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.196
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.025
_refine_diff_density_max         0.83
_refine_diff_density_min         -0.70
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.378
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     343
_refine_ls_number_reflns         2827
_refine_ls_R_factor_gt           0.0413
_refine_ls_shift/su_max          0.0007
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fo) + 0.00076|Fo|²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0540
_reflns_number_gt                2827
_reflns_number_total             4193
_reflns_threshold_expression     F²>3.0σ(F²)
_cod_data_source_file            b203834j.txt
_cod_data_source_block           Me3Te[Ni(dmit)2]2
_cod_original_cell_volume        1626(1)
_cod_original_sg_symbol_H-M      'P -1         '
_cod_original_formula_sum        'C15 H9 Ni2 S20 Te '
_cod_database_code               7011774
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Te(1) Te -0.1095(1) 0.23813(1) 0.6558(1) 0.0503(2) Uani 1.00 d . . .
Ni(1) Ni 0.2953(2) 0.52270(2) 0.8051(2) 0.0344(4) Uani 1.00 d . . .
Ni(2) Ni 0.2376(2) 0.03217(2) 0.4744(2) 0.0372(4) Uani 1.00 d . . .
S(1) S 0.3099(4) 0.55428(5) 1.1035(4) 0.0383(8) Uani 1.00 d . . .
S(2) S 0.4133(4) 0.56926(5) 0.6838(4) 0.0405(8) Uani 1.00 d . . .
S(3) S 0.1809(4) 0.47517(5) 0.9225(4) 0.0402(8) Uani 1.00 d . . .
S(4) S 0.2690(4) 0.49233(5) 0.5003(4) 0.0412(8) Uani 1.00 d . . .
S(5) S 0.4512(4) 0.63453(5) 1.2668(4) 0.0470(8) Uani 1.00 d . . .
S(6) S 0.5482(4) 0.64826(5) 0.8831(4) 0.0473(8) Uani 1.00 d . . .
S(7) S 0.0422(4) 0.39695(5) 0.7158(4) 0.0436(8) Uani 1.00 d . . .
S(8) S 0.1248(4) 0.41324(5) 0.3243(4) 0.0416(8) Uani 1.00 d . . .
S(9) S 0.6168(5) 0.70981(6) 1.2327(5) 0.066(1) Uani 1.00 d . . .
S(10) S -0.0272(5) 0.33728(6) 0.3574(4) 0.064(1) Uani 1.00 d . . .
S(11) S 0.2432(4) 0.08311(5) 0.6678(4) 0.0440(8) Uani 1.00 d . . .
S(12) S 0.1941(4) 0.06090(5) 0.1763(4) 0.0462(8) Uani 1.00 d . . .
S(13) S 0.2752(4) 0.00390(5) 0.7718(4) 0.0456(8) Uani 1.00 d . . .
S(14) S 0.2361(4) -0.01933(5) 0.2857(4) 0.0442(8) Uani 1.00 d . . .
S(15) S 0.2117(4) 0.16350(5) 0.5459(4) 0.0481(9) Uani 1.00 d . . .
S(16) S 0.1513(4) 0.14327(5) 0.0900(4) 0.0490(9) Uani 1.00 d . . .
S(17) S 0.3088(4) -0.07745(5) 0.8663(4) 0.0441(8) Uani 1.00 d . . .
S(18) S 0.2747(4) -0.09925(5) 0.4195(4) 0.0477(9) Uani 1.00 d . . .
S(19) S 0.1543(5) 0.22351(6) 0.2332(5) 0.066(1) Uani 1.00 d . . .
S(20) S 0.3225(5) -0.15739(5) 0.7468(5) 0.0620(10) Uani 1.00 d . . .
C(1) C 0.407(1) 0.5967(2) 1.073(1) 0.037(3) Uani 1.00 d . . .
C(2) C 0.452(2) 0.6034(2) 0.891(1) 0.040(3) Uani 1.00 d . . .
C(3) C 0.140(1) 0.4420(2) 0.716(1) 0.037(3) Uani 1.00 d . . .
C(4) C 0.175(1) 0.4499(2) 0.528(1) 0.034(3) Uani 1.00 d . . .
C(5) C 0.543(2) 0.6664(2) 1.128(2) 0.045(3) Uani 1.00 d . . .
C(6) C 0.043(2) 0.3804(2) 0.463(2) 0.044(3) Uani 1.00 d . . .
C(7) C 0.281(2) -0.0413(2) 0.690(2) 0.040(3) Uani 1.00 d . . .
C(8) C 0.263(1) -0.0515(2) 0.476(1) 0.037(3) Uani 1.00 d . . .
C(9) C 0.213(2) 0.1163(2) 0.476(2) 0.041(3) Uani 1.00 d . . .
C(10) C 0.189(2) 0.1064(2) 0.263(2) 0.043(3) Uani 1.00 d . . .
C(11) C 0.300(2) -0.1134(2) 0.679(2) 0.042(3) Uani 1.00 d . . .
C(12) C 0.172(2) 0.1788(2) 0.290(2) 0.042(3) Uani 1.00 d . . .
C(13) C -0.306(2) 0.2097(2) 0.771(2) 0.065(4) Uani 1.00 d . . .
C(14) C -0.078(2) 0.2887(2) 0.846(2) 0.056(4) Uani 1.00 d . . .
C(15) C -0.326(2) 0.2562(2) 0.371(2) 0.070(5) Uani 1.00 d . . .
H(1) H -0.4220 0.2228 0.7384 0.0697 Uiso 1.00 calc . . .
H(2) H -0.3463 0.1853 0.7054 0.0697 Uiso 1.00 calc . . .
H(3) H -0.2553 0.2093 0.9289 0.0697 Uiso 1.00 calc . . .
H(4) H 0.0130 0.2883 0.9934 0.0660 Uiso 1.00 calc . . .
H(5) H -0.0438 0.3096 0.7811 0.0660 Uiso 1.00 calc . . .
H(6) H -0.2013 0.2926 0.8656 0.0660 Uiso 1.00 calc . . .
H(7) H -0.2756 0.2783 0.3272 0.0770 Uiso 1.00 calc . . .
H(8) H -0.3659 0.2373 0.2544 0.0770 Uiso 1.00 calc . . .
H(9) H -0.4346 0.2614 0.4097 0.0770 Uiso 1.00 calc . . .
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)
;
Ni Ni 0.339 1.112
;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)
;
Te Te -0.531 1.675
;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_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C(13) Te(1) C(14) 96.0(4) . . . yes
C(13) Te(1) C(15) 94.6(5) . . . yes
C(14) Te(1) C(15) 93.0(4) . . . yes
S(1) Ni(1) S(2) 93.54(8) . . . yes
S(1) Ni(1) S(3) 87.71(8) . . . yes
S(1) Ni(1) S(4) 177.4(1) . . . yes
S(2) Ni(1) S(3) 178.5(1) . . . yes
S(2) Ni(1) S(4) 86.04(8) . . . yes
S(3) Ni(1) S(4) 92.75(8) . . . yes
S(11) Ni(2) S(12) 92.52(8) . . . yes
S(11) Ni(2) S(13) 86.87(8) . . . yes
S(11) Ni(2) S(14) 178.9(1) . . . yes
S(12) Ni(2) S(13) 178.8(1) . . . yes
S(12) Ni(2) S(14) 88.36(8) . . . yes
S(13) Ni(2) S(14) 92.27(8) . . . yes
Ni(1) S(1) C(1) 101.8(3) . . . yes
Ni(1) S(2) C(2) 101.6(3) . . . yes
Ni(1) S(3) C(3) 102.5(3) . . . yes
Ni(1) S(4) C(4) 102.4(3) . . . yes
C(1) S(5) C(5) 96.5(4) . . . yes
C(2) S(6) C(5) 98.0(4) . . . yes
C(3) S(7) C(6) 97.6(4) . . . yes
C(4) S(8) C(6) 96.0(4) . . . yes
Ni(2) S(11) C(9) 102.6(3) . . . yes
Ni(2) S(12) C(10) 102.9(3) . . . yes
Ni(2) S(13) C(7) 103.2(3) . . . yes
Ni(2) S(14) C(8) 102.6(3) . . . yes
C(9) S(15) C(12) 97.5(4) . . . yes
C(10) S(16) C(12) 97.5(4) . . . yes
C(7) S(17) C(11) 98.0(4) . . . yes
C(8) S(18) C(11) 97.6(4) . . . yes
S(1) C(1) S(5) 122.5(5) . . . yes
S(1) C(1) C(2) 121.2(5) . . . yes
S(5) C(1) C(2) 116.3(5) . . . yes
S(2) C(2) S(6) 122.7(5) . . . yes
S(2) C(2) C(1) 121.8(5) . . . yes
S(6) C(2) C(1) 115.5(6) . . . yes
S(3) C(3) S(7) 123.8(5) . . . yes
S(3) C(3) C(4) 121.1(5) . . . yes
S(7) C(3) C(4) 115.0(5) . . . yes
S(4) C(4) S(8) 121.9(5) . . . yes
S(4) C(4) C(3) 121.2(5) . . . yes
S(8) C(4) C(3) 116.9(5) . . . yes
S(5) C(5) S(6) 113.7(4) . . . yes
S(5) C(5) S(9) 120.7(6) . . . yes
S(6) C(5) S(9) 125.6(6) . . . yes
S(7) C(6) S(8) 114.4(4) . . . yes
S(7) C(6) S(10) 124.5(5) . . . yes
S(8) C(6) S(10) 121.1(6) . . . yes
S(13) C(7) S(17) 123.4(6) . . . yes
S(13) C(7) C(8) 120.9(6) . . . yes
S(17) C(7) C(8) 115.8(6) . . . yes
S(14) C(8) S(18) 123.6(5) . . . yes
S(14) C(8) C(7) 121.2(6) . . . yes
S(18) C(8) C(7) 115.2(5) . . . yes
S(11) C(9) S(15) 122.2(6) . . . yes
S(11) C(9) C(10) 120.8(6) . . . yes
S(15) C(9) C(10) 117.0(6) . . . yes
S(12) C(10) S(16) 124.3(6) . . . yes
S(12) C(10) C(9) 121.1(6) . . . yes
S(16) C(10) C(9) 114.6(6) . . . yes
S(17) C(11) S(18) 113.5(4) . . . yes
S(17) C(11) S(20) 122.5(6) . . . yes
S(18) C(11) S(20) 124.0(5) . . . yes
S(15) C(12) S(16) 113.4(4) . . . yes
S(15) C(12) S(19) 124.0(5) . . . yes
S(16) C(12) S(19) 122.6(5) . . . yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Te(1) C(13) 2.07(1) . . yes
Te(1) C(14) 2.108(8) . . yes
Te(1) C(15) 2.16(1) . . yes
Ni(1) S(1) 2.166(2) . . yes
Ni(1) S(2) 2.132(2) . . yes
Ni(1) S(3) 2.133(2) . . yes
Ni(1) S(4) 2.155(2) . . yes
Ni(2) S(11) 2.169(2) . . yes
Ni(2) S(12) 2.171(2) . . yes
Ni(2) S(13) 2.164(2) . . yes
Ni(2) S(14) 2.178(2) . . yes
S(1) C(1) 1.683(7) . . yes
S(2) C(2) 1.708(8) . . yes
S(3) C(3) 1.683(8) . . yes
S(4) C(4) 1.668(7) . . yes
S(5) C(1) 1.742(8) . . yes
S(5) C(5) 1.726(9) . . yes
S(6) C(2) 1.721(7) . . yes
S(6) C(5) 1.706(9) . . yes
S(7) C(3) 1.718(7) . . yes
S(7) C(6) 1.721(9) . . yes
S(8) C(4) 1.745(7) . . yes
S(8) C(6) 1.712(8) . . yes
S(9) C(5) 1.644(7) . . yes
S(10) C(6) 1.635(7) . . yes
S(11) C(9) 1.738(8) . . yes
S(12) C(10) 1.722(8) . . yes
S(13) C(7) 1.705(8) . . yes
S(14) C(8) 1.708(8) . . yes
S(15) C(9) 1.746(7) . . yes
S(15) C(12) 1.706(9) . . yes
S(16) C(10) 1.757(8) . . yes
S(16) C(12) 1.739(9) . . yes
S(17) C(7) 1.751(8) . . yes
S(17) C(11) 1.720(8) . . yes
S(18) C(8) 1.763(7) . . yes
S(18) C(11) 1.730(9) . . yes
S(19) C(12) 1.679(7) . . yes
S(20) C(11) 1.674(8) . . yes
C(1) C(2) 1.36(1) . . yes
C(3) C(4) 1.37(1) . . yes
C(7) C(8) 1.37(1) . . yes
C(9) C(10) 1.36(1) . . yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
S(1) S(4) 3.555(3) . 1_556 ?
S(1) S(2) 3.572(3) . 1_556 ?
S(2) S(8) 3.470(4) . 2_666 ?
S(3) S(4) 3.584(3) . 1_556 ?
S(4) S(4) 3.447(5) . 2_666 ?
S(10) C(15) 3.54(1) . . ?
S(10) C(14) 3.562(10) . 1_554 ?
S(11) S(12) 3.559(3) . 1_556 ?
S(12) S(13) 3.515(3) . 1_554 ?
S(13) S(14) 3.572(3) . 1_556 ?
S(14) S(17) 3.583(3) . 1_554 ?
S(15) C(13) 3.59(1) . 1_655 ?
S(17) C(10) 3.56(1) . 2_556 ?
C(9) C(11) 3.60(2) . 2_556 ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni(1) S(1) C(1) S(5) 179.3(5) . . . . yes
Ni(1) S(1) C(1) C(2) 0.8(9) . . . . yes
Ni(1) S(2) C(2) S(6) 180.0(6) . . . . yes
Ni(1) S(2) C(2) C(1) -0.4(10) . . . . yes
Ni(1) S(3) C(3) S(7) -179.0(6) . . . . yes
Ni(1) S(3) C(3) C(4) -1.8(9) . . . . yes
Ni(1) S(4) C(4) S(8) -179.6(5) . . . . yes
Ni(1) S(4) C(4) C(3) -1.4(9) . . . . yes
Ni(2) S(11) C(9) S(15) -178.5(6) . . . . yes
Ni(2) S(11) C(9) C(10) 1(1) . . . . yes
Ni(2) S(12) C(10) S(16) -178.4(6) . . . . yes
Ni(2) S(12) C(10) C(9) 1(1) . . . . yes
Ni(2) S(13) C(7) S(17) -179.8(6) . . . . yes
Ni(2) S(13) C(7) C(8) -0.2(10) . . . . yes
Ni(2) S(14) C(8) S(18) -179.3(6) . . . . yes
Ni(2) S(14) C(8) C(7) -0.8(10) . . . . yes
S(1) Ni(1) S(2) C(2) 0.7(4) . . . . yes
S(1) Ni(1) S(3) C(3) 178.1(4) . . . . yes
S(1) Ni(1) S(4) C(4) -99(1) . . . . yes
S(1) C(1) S(5) C(5) -179.2(7) . . . . yes
S(1) C(1) C(2) S(2) 0(1) . . . . yes
S(1) C(1) C(2) S(6) 179.4(6) . . . . yes
S(2) Ni(1) S(1) C(1) -0.8(4) . . . . yes
S(2) Ni(1) S(3) C(3) -35(4) . . . . yes
S(2) Ni(1) S(4) C(4) 179.3(4) . . . . yes
S(2) C(2) S(6) C(5) 179.1(7) . . . . yes
S(2) C(2) C(1) S(5) -178.9(6) . . . . yes
S(3) Ni(1) S(1) C(1) 178.4(4) . . . . yes
S(3) Ni(1) S(2) C(2) -146(4) . . . . yes
S(3) Ni(1) S(4) C(4) 0.2(4) . . . . yes
S(3) C(3) S(7) C(6) 179.9(7) . . . . yes
S(3) C(3) C(4) S(4) 2(1) . . . . yes
S(3) C(3) C(4) S(8) -179.4(5) . . . . yes
S(4) Ni(1) S(1) C(1) -81(2) . . . . yes
S(4) Ni(1) S(2) C(2) 178.1(4) . . . . yes
S(4) Ni(1) S(3) C(3) 0.7(4) . . . . yes
S(4) C(4) S(8) C(6) 178.6(7) . . . . yes
S(4) C(4) C(3) S(7) 179.7(5) . . . . yes
S(5) C(1) C(2) S(6) 0(1) . . . . yes
S(5) C(5) S(6) C(2) 0.1(7) . . . . yes
S(6) C(5) S(5) C(1) 0.3(7) . . . . yes
S(7) C(3) C(4) S(8) -1(1) . . . . yes
S(7) C(6) S(8) C(4) 1.4(7) . . . . yes
S(8) C(6) S(7) C(3) -2.3(7) . . . . yes
S(9) C(5) S(5) C(1) -179.5(7) . . . . yes
S(9) C(5) S(6) C(2) 179.8(7) . . . . yes
S(10) C(6) S(7) C(3) 178.0(7) . . . . yes
S(10) C(6) S(8) C(4) -178.9(7) . . . . yes
S(11) Ni(2) S(12) C(10) -0.1(4) . . . . yes
S(11) Ni(2) S(13) C(7) -179.5(4) . . . . yes
S(11) Ni(2) S(14) C(8) 38(5) . . . . yes
S(11) C(9) S(15) C(12) -178.7(7) . . . . yes
S(11) C(9) C(10) S(12) -1(1) . . . . yes
S(11) C(9) C(10) S(16) 177.7(6) . . . . yes
S(12) Ni(2) S(11) C(9) -0.6(4) . . . . yes
S(12) Ni(2) S(13) C(7) 120(4) . . . . yes
S(12) Ni(2) S(14) C(8) -178.4(4) . . . . yes
S(12) C(10) S(16) C(12) -178.5(7) . . . . yes
S(12) C(10) C(9) S(15) 178.2(6) . . . . yes
S(13) Ni(2) S(11) C(9) -179.5(4) . . . . yes
S(13) Ni(2) S(12) C(10) 60(4) . . . . yes
S(13) Ni(2) S(14) C(8) 0.5(4) . . . . yes
S(13) C(7) S(17) C(11) 179.5(7) . . . . yes
S(13) C(7) C(8) S(14) 0(1) . . . . yes
S(13) C(7) C(8) S(18) 179.3(6) . . . . yes
S(14) Ni(2) S(11) C(9) 142(5) . . . . yes
S(14) Ni(2) S(12) C(10) -179.5(4) . . . . yes
S(14) Ni(2) S(13) C(7) -0.2(4) . . . . yes
S(14) C(8) S(18) C(11) -179.8(7) . . . . yes
S(14) C(8) C(7) S(17) -179.6(6) . . . . yes
S(15) C(9) C(10) S(16) -2(1) . . . . yes
S(15) C(12) S(16) C(10) -1.1(7) . . . . yes
S(16) C(12) S(15) C(9) 0.1(7) . . . . yes
S(17) C(7) C(8) S(18) -1(1) . . . . yes
S(17) C(11) S(18) C(8) -1.7(7) . . . . yes
S(18) C(11) S(17) C(7) 1.2(7) . . . . yes
S(19) C(12) S(15) C(9) -179.6(8) . . . . yes
S(19) C(12) S(16) C(10) 178.7(7) . . . . yes
S(20) C(11) S(17) C(7) 178.9(7) . . . . yes
S(20) C(11) S(18) C(8) -179.3(7) . . . . yes
C(1) C(2) S(6) C(5) -0.5(9) . . . . yes
C(2) C(1) S(5) C(5) -0.7(9) . . . . yes
C(3) C(4) S(8) C(6) 0.3(9) . . . . yes
C(4) C(3) S(7) C(6) 2.5(9) . . . . yes
C(7) C(8) S(18) C(11) 1.7(9) . . . . yes
C(8) C(7) S(17) C(11) -0.1(9) . . . . yes
C(9) C(10) S(16) C(12) 2.0(10) . . . . yes
C(10) C(9) S(15) C(12) 1(1) . . . . yes
C(10) C(9) S(15) C(12) 1(1) . . . . yes
