#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/95/7209558.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_7209558
loop_
_publ_author_name
'Kosaka, Yosuke'
'Yamamoto, Hiroshi M.'
'Tajima, Akiko'
'Nakao, Akiko'
'Cui, Hengbo'
'Kato, Reizo'
_publ_section_title
;
 Supramolecular Ni(dmit)2 salts with halopyridinium cations -development
 of multifunctional molecular conductors with the use of competing
 supramolecular interactions
;
_journal_issue                   16
_journal_name_full               CrystEngComm
_journal_page_first              3200
_journal_paper_doi               10.1039/c2ce26841h
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C18 H6 I2 N Ni2 S20 '
_chemical_formula_sum            'C18 H6 I2 N Ni2 S20'
_chemical_formula_weight         1248.66
_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                81.935(10)
_cell_angle_beta                 96.406(11)
_cell_angle_gamma                99.938(11)
_cell_formula_units_Z            2
_cell_length_a                   7.427(2)
_cell_length_b                   11.680(3)
_cell_length_c                   21.199(7)
_cell_measurement_reflns_used    4244
_cell_measurement_temperature    295
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     1786.2(9)
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_collection       CRYSTALCLEAR
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.95
_diffrn_measured_fraction_theta_max 0.95
_diffrn_measurement_device_type  MERCURY
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.039
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13804
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    3.972
_exptl_absorpt_correction_T_max  0.452
_exptl_absorpt_correction_T_min  0.316
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   MERCURY
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    2.322
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             1206.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.60
_refine_diff_density_min         -1.17
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     388
_refine_ls_number_reflns         5369
_refine_ls_R_factor_gt           0.0559
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0038Fo² + 1.0000σ(Fo²)]/(4Fo²)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1679
_reflns_number_gt                5313
_reflns_number_total             7510
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c2ce26841h.txt
_cod_data_source_block           '__276'
_cod_original_formula_sum        'C18 H6 I2 N Ni2 S20 '
_cod_database_code               7209558
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
I(1) I 0.73317(9) -0.00180(5) 0.94560(3) 0.05296(19) Uani 1.00 1 d .
I(2) I 0.68649(9) 0.51438(5) 0.92485(3) 0.04828(18) Uani 1.00 1 d .
N(I1) Ni 0.12633(13) 0.35488(8) 0.58947(5) 0.0310(2) Uani 1.00 1 d .
N(I2) Ni 0.38285(13) 0.12798(8) 0.48129(4) 0.0298(2) Uani 1.00 1 d .
S(1) S 0.2768(2) 0.45809(18) 0.66075(10) 0.0367(5) Uani 1.00 1 d .
S(2) S -0.0247(2) 0.23294(18) 0.65904(10) 0.0381(5) Uani 1.00 1 d .
S(3) S 0.2733(2) 0.48245(18) 0.52245(10) 0.0376(5) Uani 1.00 1 d .
S(4) S -0.0125(2) 0.25337(18) 0.51553(10) 0.0370(5) Uani 1.00 1 d .
S(5) S 0.2818(3) 0.4240(2) 0.80412(11) 0.0482(6) Uani 1.00 1 d .
S(6) S -0.0107(3) 0.2258(2) 0.80357(11) 0.0479(6) Uani 1.00 1 d .
S(7) S 0.2626(3) 0.5090(2) 0.37930(10) 0.0397(5) Uani 1.00 1 d .
S(8) S -0.0023(3) 0.29544(19) 0.37167(11) 0.0411(5) Uani 1.00 1 d .
S(9) S 0.1613(4) 0.3058(3) 0.92780(13) 0.0773(9) Uani 1.00 1 d .
S(10) S 0.1371(4) 0.4344(2) 0.25248(12) 0.0580(7) Uani 1.00 1 d .
S(11) S 0.5286(2) 0.22899(18) 0.55511(10) 0.0356(5) Uani 1.00 1 d .
S(12) S 0.2308(2) 0.00408(18) 0.55002(10) 0.0376(5) Uani 1.00 1 d .
S(13) S 0.5374(2) 0.25371(18) 0.41511(10) 0.0368(5) Uani 1.00 1 d .
S(14) S 0.2295(2) 0.03301(17) 0.40597(10) 0.0340(5) Uani 1.00 1 d .
S(15) S 0.5136(3) 0.19647(19) 0.69829(10) 0.0388(5) Uani 1.00 1 d .
S(16) S 0.2400(3) -0.01253(19) 0.69402(11) 0.0419(5) Uani 1.00 1 d .
S(17) S 0.5227(2) 0.28138(18) 0.27046(10) 0.0372(5) Uani 1.00 1 d .
S(18) S 0.2408(2) 0.07961(18) 0.26154(10) 0.0379(5) Uani 1.00 1 d .
S(19) S 0.3727(4) 0.0748(2) 0.81923(12) 0.0605(7) Uani 1.00 1 d .
S(20) S 0.3681(3) 0.2227(2) 0.14148(10) 0.0451(6) Uani 1.00 1 d .
N(1) N 0.8103(9) 0.2512(6) 1.0793(3) 0.045(2) Uani 1.00 1 d .
C(1) C 0.1972(10) 0.3851(6) 0.7290(3) 0.0323(19) Uani 1.00 1 d .
C(2) C 0.0611(10) 0.2883(6) 0.7280(3) 0.034(2) Uani 1.00 1 d .
C(3) C 0.1912(10) 0.4352(6) 0.4512(3) 0.034(2) Uani 1.00 1 d .
C(4) C 0.0641(10) 0.3331(7) 0.4483(3) 0.034(2) Uani 1.00 1 d .
C(5) C 0.1423(13) 0.3166(8) 0.8496(4) 0.049(2) Uani 1.00 1 d .
C(6) C 0.1321(11) 0.4132(7) 0.3300(4) 0.039(2) Uani 1.00 1 d .
C(7) C 0.4436(10) 0.1547(7) 0.6224(3) 0.035(2) Uani 1.00 1 d .
C(8) C 0.3149(10) 0.0551(7) 0.6197(4) 0.035(2) Uani 1.00 1 d .
C(9) C 0.4528(10) 0.2083(6) 0.3428(3) 0.034(2) Uani 1.00 1 d .
C(10) C 0.3172(10) 0.1118(6) 0.3391(3) 0.0299(19) Uani 1.00 1 d .
C(11) C 0.3745(11) 0.0849(7) 0.7411(4) 0.040(2) Uani 1.00 1 d .
C(12) C 0.3771(11) 0.1949(6) 0.2213(3) 0.034(2) Uani 1.00 1 d .
C(13) C 0.7975(12) 0.1533(7) 1.0525(4) 0.040(2) Uani 1.00 1 d .
C(14) C 0.7470(12) 0.1520(7) 0.9882(4) 0.042(2) Uani 1.00 1 d .
C(15) C 0.7062(13) 0.2509(7) 0.9502(4) 0.046(2) Uani 1.00 1 d .
C(16) C 0.7235(11) 0.3539(7) 0.9787(4) 0.039(2) Uani 1.00 1 d .
C(17) C 0.7717(11) 0.3518(7) 1.0438(4) 0.041(2) Uani 1.00 1 d .
C(18) C 0.8648(14) 0.2505(10) 1.1486(4) 0.059(3) Uani 1.00 1 d .
H(1) H 0.8217 0.0817 1.0785 0.047 Uiso 1.00 1 c R
H(2) H 0.6665 0.2516 0.9053 0.055 Uiso 1.00 1 c R
H(3) H 0.7833 0.4218 1.0643 0.050 Uiso 1.00 1 c R
H(4) H 0.9413 0.3235 1.1561 0.070 Uiso 1.00 1 c R
H(5) H 0.7576 0.2437 1.1712 0.070 Uiso 1.00 1 c R
H(6) H 0.9288 0.1883 1.1645 0.070 Uiso 1.00 1 c R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 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)
;
N N 0.006 0.003
;
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)
;
Ni Ni 0.339 1.112
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
I I -0.474 1.812
;
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
S(1) N(I1) S(2) 93.45(8) yes
S(1) N(I1) S(3) 84.76(8) yes
S(1) N(I1) S(4) 177.19(9) yes
S(2) N(I1) S(3) 177.35(10) yes
S(2) N(I1) S(4) 88.87(8) yes
S(3) N(I1) S(4) 92.97(8) yes
S(11) N(I2) S(12) 92.49(8) yes
S(11) N(I2) S(13) 85.95(8) yes
S(11) N(I2) S(14) 177.42(9) yes
S(12) N(I2) S(13) 178.43(9) yes
S(12) N(I2) S(14) 88.23(8) yes
S(13) N(I2) S(14) 93.33(8) yes
N(I1) S(1) C(1) 102.2(2) yes
N(I1) S(2) C(2) 101.3(2) yes
N(I1) S(3) C(3) 102.7(2) yes
N(I1) S(4) C(4) 102.5(2) yes
C(1) S(5) C(5) 98.1(4) yes
C(2) S(6) C(5) 97.9(4) yes
C(3) S(7) C(6) 97.1(3) yes
C(4) S(8) C(6) 97.6(3) yes
N(I2) S(11) C(7) 102.6(2) yes
N(I2) S(12) C(8) 102.0(2) yes
N(I2) S(13) C(9) 102.6(2) yes
N(I2) S(14) C(10) 101.8(2) yes
C(7) S(15) C(11) 97.5(3) yes
C(8) S(16) C(11) 97.3(3) yes
C(9) S(17) C(12) 97.6(3) yes
C(10) S(18) C(12) 97.3(3) yes
C(13) N(1) C(17) 120.7(7) yes
C(13) N(1) C(18) 119.8(7) yes
C(17) N(1) C(18) 119.5(8) yes
S(1) C(1) S(5) 122.9(4) yes
S(1) C(1) C(2) 121.0(6) yes
S(5) C(1) C(2) 116.1(5) yes
S(2) C(2) S(6) 123.2(4) yes
S(2) C(2) C(1) 121.9(6) yes
S(6) C(2) C(1) 114.8(5) yes
S(3) C(3) S(7) 122.2(4) yes
S(3) C(3) C(4) 120.8(6) yes
S(7) C(3) C(4) 117.0(6) yes
S(4) C(4) S(8) 124.1(4) yes
S(4) C(4) C(3) 120.9(6) yes
S(8) C(4) C(3) 114.9(5) yes
S(5) C(5) S(6) 113.0(5) yes
S(5) C(5) S(9) 121.5(5) yes
S(6) C(5) S(9) 125.5(5) yes
S(7) C(6) S(8) 113.4(4) yes
S(7) C(6) S(10) 122.0(4) yes
S(8) C(6) S(10) 124.6(5) yes
S(11) C(7) S(15) 123.1(4) yes
S(11) C(7) C(8) 120.6(6) yes
S(15) C(7) C(8) 116.3(6) yes
S(12) C(8) S(16) 122.6(4) yes
S(12) C(8) C(7) 122.2(6) yes
S(16) C(8) C(7) 115.2(6) yes
S(13) C(9) S(17) 123.2(4) yes
S(13) C(9) C(10) 120.8(6) yes
S(17) C(9) C(10) 116.0(6) yes
S(14) C(10) S(18) 123.3(4) yes
S(14) C(10) C(9) 121.6(6) yes
S(18) C(10) C(9) 115.1(5) yes
S(15) C(11) S(16) 113.7(5) yes
S(15) C(11) S(19) 122.3(5) yes
S(16) C(11) S(19) 124.1(4) yes
S(17) C(12) S(18) 114.0(4) yes
S(17) C(12) S(20) 122.3(4) yes
S(18) C(12) S(20) 123.6(4) yes
N(1) C(13) C(14) 120.8(7) yes
I(1) C(14) C(13) 120.6(6) yes
I(1) C(14) C(15) 118.4(6) yes
C(13) C(14) C(15) 120.9(8) yes
C(14) C(15) C(16) 117.8(8) yes
I(2) C(16) C(15) 121.8(6) yes
I(2) C(16) C(17) 118.4(6) yes
C(15) C(16) C(17) 119.8(7) yes
N(1) C(17) C(16) 119.9(8) yes
N(1) C(13) H(1) 119.8 no
C(14) C(13) H(1) 119.4 no
C(14) C(15) H(2) 122.6 no
C(16) C(15) H(2) 119.6 no
N(1) C(17) H(3) 119.1 no
C(16) C(17) H(3) 120.9 no
N(1) C(18) H(4) 109.4 no
N(1) C(18) H(5) 109.6 no
N(1) C(18) H(6) 111.1 no
H(4) C(18) H(5) 107.6 no
H(4) C(18) H(6) 109.4 no
H(5) C(18) H(6) 109.6 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
I(1) C(14) 2.103(9) yes
I(2) C(16) 2.097(8) yes
N(I1) S(1) 2.157(2) yes
N(I1) S(2) 2.166(2) yes
N(I1) S(3) 2.150(2) yes
N(I1) S(4) 2.160(2) yes
N(I2) S(11) 2.171(2) yes
N(I2) S(12) 2.169(2) yes
N(I2) S(13) 2.155(2) yes
N(I2) S(14) 2.175(2) yes
S(1) C(1) 1.686(7) yes
S(2) C(2) 1.695(8) yes
S(3) C(3) 1.694(8) yes
S(4) C(4) 1.688(7) yes
S(5) C(1) 1.737(7) yes
S(5) C(5) 1.735(9) yes
S(6) C(2) 1.765(8) yes
S(6) C(5) 1.730(9) yes
S(7) C(3) 1.733(7) yes
S(7) C(6) 1.736(8) yes
S(8) C(4) 1.739(8) yes
S(8) C(6) 1.746(8) yes
S(9) C(5) 1.638(10) yes
S(10) C(6) 1.631(9) yes
S(11) C(7) 1.688(8) yes
S(12) C(8) 1.686(8) yes
S(13) C(9) 1.709(8) yes
S(14) C(10) 1.707(7) yes
S(15) C(7) 1.744(8) yes
S(15) C(11) 1.733(8) yes
S(16) C(8) 1.764(8) yes
S(16) C(11) 1.731(8) yes
S(17) C(9) 1.734(8) yes
S(17) C(12) 1.715(7) yes
S(18) C(10) 1.749(7) yes
S(18) C(12) 1.721(7) yes
S(19) C(11) 1.644(9) yes
S(20) C(12) 1.675(8) yes
N(1) C(13) 1.332(12) yes
N(1) C(17) 1.360(11) yes
N(1) C(18) 1.480(12) yes
C(1) C(2) 1.381(10) yes
C(3) C(4) 1.391(10) yes
C(7) C(8) 1.375(10) yes
C(9) C(10) 1.381(10) yes
C(13) C(14) 1.374(12) yes
C(14) C(15) 1.372(12) yes
C(15) C(16) 1.400(13) yes
C(16) C(17) 1.386(12) yes
C(13) H(1) 0.968 no
C(15) H(2) 0.963 no
C(17) H(3) 0.966 no
C(18) H(4) 0.962 no
C(18) H(5) 0.960 no
C(18) H(6) 0.938 no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
I(1) S(20) 3.315(2) 2_656
I(2) S(20) 3.265(2) 2_666
N(I1) C(7) 3.547(8) .
N(I2) C(4) 3.599(8) .
S(1) S(7) 3.560(3) 2_666
S(1) S(17) 3.578(2) 2_666
S(2) S(15) 3.559(3) 1_455
S(3) S(3) 3.541(3) 2_666
S(3) S(13) 3.530(2) 2_666
S(4) S(11) 3.555(3) 1_455
S(4) S(12) 3.548(2) 2_556
S(6) S(19) 3.562(4) .
S(7) S(1) 3.560(3) 2_666
S(7) S(11) 3.574(3) 2_666
S(8) S(13) 3.574(3) 1_455
S(9) C(14) 3.558(9) 1_455
S(9) C(15) 3.403(10) 1_455
S(10) S(17) 3.587(3) .
S(10) C(18) 3.519(11) 1_454
S(11) S(4) 3.555(3) 1_655
S(11) S(7) 3.574(3) 2_666
S(12) S(4) 3.548(2) 2_556
S(12) S(14) 3.582(3) 2_556
S(13) S(3) 3.530(2) 2_666
S(13) S(8) 3.574(3) 1_655
S(14) S(12) 3.582(3) 2_556
S(15) S(2) 3.559(3) 1_655
S(17) S(1) 3.578(2) 2_666
S(17) S(10) 3.587(3) .
S(19) S(6) 3.562(4) .
S(20) I(1) 3.315(2) 2_656
S(20) I(2) 3.265(2) 2_666
C(2) C(11) 3.566(12) .
C(4) N(I2) 3.599(8) .
C(7) N(I1) 3.547(8) .
C(8) C(10) 3.586(11) 2_656
C(10) C(8) 3.586(11) 2_656
C(11) C(2) 3.566(12) .
C(14) S(9) 3.558(9) 1_655
C(15) S(9) 3.403(10) 1_655
C(18) S(10) 3.519(11) 1_656
I(2) H(4) 3.538 2_767
S(6) H(2) 3.476 1_455
S(9) H(3) 3.163 2_667
S(10) H(4) 2.720 1_454
S(17) H(5) 3.002 1_554
S(18) H(6) 3.230 1_454
S(19) H(1) 2.966 2_657
S(19) H(2) 3.312 .
S(19) H(6) 3.475 2_657
S(20) H(5) 2.866 1_554
S(20) H(6) 3.300 1_454
C(12) H(5) 3.064 1_554
C(12) H(6) 3.404 1_454
H(1) S(19) 2.966 2_657
H(2) S(6) 3.476 1_655
H(2) S(19) 3.312 .
H(3) S(9) 3.163 2_667
H(4) I(2) 3.538 2_767
H(4) S(10) 2.720 1_656
H(5) S(17) 3.002 1_556
H(5) S(20) 2.866 1_556
H(5) C(12) 3.064 1_556
H(6) S(18) 3.230 1_656
H(6) S(19) 3.475 2_657
H(6) S(20) 3.300 1_656
H(6) C(12) 3.404 1_656
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
S(1) N(I1) S(2) C(2) 0.0(2)
S(2) N(I1) S(1) C(1) 1.3(3)
S(1) N(I1) S(3) C(3) -179.2(3)
S(3) N(I1) S(1) C(1) 179.3(3)
S(1) N(I1) S(4) C(4) -38.5(19)
S(4) N(I1) S(1) C(1) -144.4(18)
S(2) N(I1) S(3) C(3) -131.7(19)
S(3) N(I1) S(2) C(2) -47(2)
S(2) N(I1) S(4) C(4) 175.7(3)
S(4) N(I1) S(2) C(2) 178.5(3)
S(3) N(I1) S(4) C(4) -2.4(3)
S(4) N(I1) S(3) C(3) 2.4(3)
S(11) N(I2) S(12) C(8) -1.1(3)
S(12) N(I2) S(11) C(7) 0.4(3)
S(11) N(I2) S(13) C(9) -177.4(3)
S(13) N(I2) S(11) C(7) -179.7(3)
S(11) N(I2) S(14) C(10) 73(2)
S(14) N(I2) S(11) C(7) 106.5(19)
S(12) N(I2) S(13) C(9) -176(3)
S(13) N(I2) S(12) C(8) -3(3)
S(12) N(I2) S(14) C(10) 179.5(2)
S(14) N(I2) S(12) C(8) -178.6(3)
S(13) N(I2) S(14) C(10) -0.4(3)
S(14) N(I2) S(13) C(9) 0.2(2)
N(I1) S(1) C(1) S(5) 175.9(4)
N(I1) S(1) C(1) C(2) -2.9(7)
N(I1) S(2) C(2) S(6) 179.7(4)
N(I1) S(2) C(2) C(1) -1.9(7)
N(I1) S(3) C(3) S(7) 179.0(4)
N(I1) S(3) C(3) C(4) -2.0(7)
N(I1) S(4) C(4) S(8) -179.5(4)
N(I1) S(4) C(4) C(3) 1.8(7)
C(1) S(5) C(5) S(6) -0.8(6)
C(1) S(5) C(5) S(9) 178.7(7)
C(5) S(5) C(1) S(1) 179.7(5)
C(5) S(5) C(1) C(2) -1.5(8)
C(2) S(6) C(5) S(5) 2.1(6)
C(2) S(6) C(5) S(9) -177.3(7)
C(5) S(6) C(2) S(2) 175.3(6)
C(5) S(6) C(2) C(1) -3.2(7)
C(3) S(7) C(6) S(8) 0.3(5)
C(3) S(7) C(6) S(10) 179.9(4)
C(6) S(7) C(3) S(3) 178.7(5)
C(6) S(7) C(3) C(4) -0.4(7)
C(4) S(8) C(6) S(7) -0.1(4)
C(4) S(8) C(6) S(10) -179.7(5)
C(6) S(8) C(4) S(4) -178.9(6)
C(6) S(8) C(4) C(3) -0.1(5)
N(I2) S(11) C(7) S(15) 179.6(4)
N(I2) S(11) C(7) C(8) 0.7(8)
N(I2) S(12) C(8) S(16) -180.0(4)
N(I2) S(12) C(8) C(7) 1.9(8)
N(I2) S(13) C(9) S(17) 177.7(4)
N(I2) S(13) C(9) C(10) 0.2(5)
N(I2) S(14) C(10) S(18) -178.0(4)
N(I2) S(14) C(10) C(9) 0.6(7)
C(7) S(15) C(11) S(16) 0.7(6)
C(7) S(15) C(11) S(19) -179.1(6)
C(11) S(15) C(7) S(11) -180.0(5)
C(11) S(15) C(7) C(8) -1.0(8)
C(8) S(16) C(11) S(15) -0.4(6)
C(8) S(16) C(11) S(19) 179.4(6)
C(11) S(16) C(8) S(12) -178.6(5)
C(11) S(16) C(8) C(7) -0.3(6)
C(9) S(17) C(12) S(18) -1.8(5)
C(9) S(17) C(12) S(20) 177.3(6)
C(12) S(17) C(9) S(13) -176.8(5)
C(12) S(17) C(9) C(10) 0.8(7)
C(10) S(18) C(12) S(17) 2.0(5)
C(10) S(18) C(12) S(20) -177.1(5)
C(12) S(18) C(10) S(14) 177.2(5)
C(12) S(18) C(10) C(9) -1.5(7)
C(13) N(1) C(17) C(16) -1.8(12)
C(17) N(1) C(13) C(14) 0.7(11)
C(18) N(1) C(13) C(14) 180.0(7)
C(18) N(1) C(17) C(16) 178.9(8)
S(1) C(1) C(2) S(2) 3.5(11)
S(1) C(1) C(2) S(6) -178.0(4)
S(5) C(1) C(2) S(2) -175.4(4)
S(5) C(1) C(2) S(6) 3.2(9)
S(3) C(3) C(4) S(4) 0.1(8)
S(3) C(3) C(4) S(8) -178.7(4)
S(7) C(3) C(4) S(4) 179.2(4)
S(7) C(3) C(4) S(8) 0.3(7)
S(11) C(7) C(8) S(12) -1.8(11)
S(11) C(7) C(8) S(16) 179.9(3)
S(15) C(7) C(8) S(12) 179.1(5)
S(15) C(7) C(8) S(16) 0.9(9)
S(13) C(9) C(10) S(14) -0.6(10)
S(13) C(9) C(10) S(18) 178.1(4)
S(17) C(9) C(10) S(14) -178.2(4)
S(17) C(9) C(10) S(18) 0.5(9)
N(1) C(13) C(14) I(1) 178.5(6)
N(1) C(13) C(14) C(15) -0.8(13)
I(1) C(14) C(15) C(16) -177.4(6)
C(13) C(14) C(15) C(16) 2.0(13)
C(14) C(15) C(16) I(2) 174.9(6)
C(14) C(15) C(16) C(17) -3.1(13)
I(2) C(16) C(17) N(1) -175.1(6)
C(15) C(16) C(17) N(1) 3.0(12)
