#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:32:08 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179065 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/27/4302717.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_4302717
loop_
_publ_author_name
'Minoru Mitsumi'
'Yuji Yoshida'
'Akihisa Kohyama'
'Yasutaka Kitagawa'
'Yoshiki Ozawa'
'Mototada Kobayashi'
'Koshiro Toriumi'
'Makoto Tadokoro'
'Naoshi Ikeda'
'Mitsutaka Okumura'
'Mohamedally Kurmoo'
_publ_contact_author_address
; 
Department of Material Science
Graduate School of Material Science
University of Hyogo
3-2-1 Kouto, Kamigori-cho, Ako-gun, Hyogo 678-1297, Japan 
;
_publ_contact_author_email       mitsumi@sci.u-hyogo.ac.jp
_publ_contact_author_fax         +81-791-58-0154
_publ_contact_author_name        'Mitsumi, Minoru'
_publ_contact_author_phone       +81-791-58-0153
_publ_section_title
;
Syntheses, Structures and Solid-State Properties of MMX Mixed-Valence
Chains, [NiII/III2(RCS2)4I]∞ (R = Et,n-Pr andn-Bu): Evidence of a
Spin-Peierls Transition
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6680
_journal_page_last               6691
_journal_paper_doi               10.1021/ic900630a
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C20 H36 I Ni2 S8'
_chemical_formula_sum            'C20 H36 I Ni2 S8'
_chemical_formula_weight         777.33
_space_group_IT_number           128
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      128
_symmetry_space_group_name_Hall  '-P 4 2n'
_symmetry_space_group_name_H-M   'P 4/m n c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            6
_cell_length_a                   13.4900(17)
_cell_length_b                   13.4900(17)
_cell_length_c                   25.000(3)
_cell_measurement_reflns_used    7561
_cell_measurement_temperature    290(1)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.1291
_cell_volume                     4549.5(10)
_computing_cell_refinement       'CrystalClear v1.3 (Rigaku Corp., 2000)'
_computing_data_collection       'CrystalClear v1.3 (Rigaku Corp., 2000)'
_computing_data_reduction        'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      290(1)
_diffrn_detector_area_resol_mean 14.62
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating-anode X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_av_sigmaI/netI    0.0492
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2640
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.26
_exptl_absorpt_coefficient_mu    2.820
_exptl_absorpt_correction_T_max  0.7284
_exptl_absorpt_correction_T_min  0.4657
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2358
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.322
_refine_diff_density_min         -0.554
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.169
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     134
_refine_ls_number_reflns         2640
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.169
_refine_ls_R_factor_all          0.0960
_refine_ls_R_factor_gt           0.0593
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0494P)²+10.0500P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1499
_refine_ls_wR_factor_ref         0.1627
_reflns_number_gt                1766
_reflns_number_total             2640
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900630a_si_004.cif
_cod_data_source_block           '[Pt2(n-BuCS2)4I]_290K'
_cod_original_cell_volume        4549.4(9)
_cod_database_code               4302717
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'y, -x, z'
'-y, x, z'
'-x, -y, -z'
'x, y, -z'
'-x-1/2, y-1/2, z-1/2'
'x-1/2, -y-1/2, z-1/2'
'y-1/2, x-1/2, z-1/2'
'-y-1/2, -x-1/2, z-1/2'
'-y, x, -z'
'y, -x, -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
I1 I 0.0000 0.0000 0.5000 0.0357(3) Uani 1 8 d S . .
I2 I 0.0000 0.0000 0.16742(2) 0.0367(2) Uani 1 4 d S A .
Ni1 Ni 0.0000 0.0000 0.38527(4) 0.0235(3) Uani 1 4 d S . .
Ni2 Ni 0.0000 0.0000 0.28388(5) 0.0247(3) Uani 1 4 d S . .
Ni3 Ni 0.0000 0.0000 0.05099(5) 0.0278(3) Uani 1 4 d S . .
S1 S 0.15302(10) 0.06213(11) 0.38994(5) 0.0358(4) Uani 1 1 d . . .
S2 S 0.10341(10) 0.12888(11) 0.27962(4) 0.0349(4) Uani 1 1 d . . .
S3 S 0.0910(2) 0.1385(2) 0.05859(9) 0.0323(6) Uani 0.50 1 d P A 1
S4 S 0.1438(2) 0.0803(2) 0.05247(10) 0.0379(7) Uani 0.50 1 d P A 2
C1 C 0.1744(4) 0.1290(4) 0.33460(18) 0.0348(12) Uani 1 1 d . . .
C2 C 0.2661(4) 0.1926(4) 0.3337(2) 0.0398(13) Uani 1 1 d . . .
H1 H 0.2649 0.2340 0.3020 0.048 Uiso 1 1 calc R . .
H2 H 0.2657 0.2359 0.3647 0.048 Uiso 1 1 calc R . .
C3 C 0.3599(5) 0.1329(5) 0.3338(3) 0.0599(18) Uani 1 1 d . . .
H3 H 0.3570 0.0854 0.3048 0.072 Uiso 1 1 calc R . .
H4 H 0.3633 0.0958 0.3670 0.072 Uiso 1 1 calc R . .
C4 C 0.4544(5) 0.1934(6) 0.3281(3) 0.073(2) Uani 1 1 d . . .
H5 H 0.4513 0.2282 0.2942 0.088 Uiso 1 1 calc R . .
H6 H 0.4545 0.2434 0.3560 0.088 Uiso 1 1 calc R . .
C5 C 0.5470(7) 0.1424(9) 0.3304(4) 0.124(4) Uani 1 1 d . . .
H7 H 0.5526 0.1086 0.3640 0.186 Uiso 1 1 calc R . .
H8 H 0.6002 0.1892 0.3269 0.186 Uiso 1 1 calc R . .
H9 H 0.5504 0.0951 0.3018 0.186 Uiso 1 1 calc R . .
C6 C 0.1608(6) 0.1465(6) 0.0000 0.0360(17) Uani 1 2 d S . .
C7 C 0.2455(6) 0.2183(7) 0.0000 0.045(2) Uiso 1 2 d S A -1
H10 H 0.2725 0.2218 -0.0359 0.054 Uiso 0.50 1 calc PR A -1
H11 H 0.2972 0.1927 0.0232 0.054 Uiso 0.50 1 calc PR A -1
C8 C 0.2198(10) 0.3220(9) 0.0180(4) 0.053(3) Uani 0.50 1 d P A -1
H12 H 0.2806 0.3596 0.0226 0.063 Uiso 0.50 1 calc PR A -1
H13 H 0.1871 0.3186 0.0525 0.063 Uiso 0.50 1 calc PR A -1
C9 C 0.1524(12) 0.3767(11) -0.0214(5) 0.074(5) Uani 0.50 1 d P A -1
H14 H 0.1801 0.3703 -0.0570 0.089 Uiso 0.50 1 calc PR A -1
H15 H 0.0880 0.3447 -0.0215 0.089 Uiso 0.50 1 calc PR A -1
C10 C 0.1385(13) 0.4837(11) -0.009(2) 0.098(13) Uani 0.50 1 d P A -1
H16 H 0.1057 0.4909 0.0245 0.147 Uiso 0.50 1 calc PR A -1
H17 H 0.0989 0.5136 -0.0369 0.147 Uiso 0.50 1 calc PR A -1
H18 H 0.2020 0.5158 -0.0079 0.147 Uiso 0.50 1 calc PR A -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables 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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Ni1 I1 Ni1 180.0 9_556 . ?
Ni3 I2 Ni2 180.0 . . ?
S1 Ni1 S1 174.01(8) . 2 ?
S1 Ni1 S1 89.843(5) . 8 ?
S1 Ni1 S1 89.843(4) 2 8 ?
S1 Ni1 S1 89.844(4) . 7 ?
S1 Ni1 S1 89.843(5) 2 7 ?
S1 Ni1 S1 174.01(8) 8 7 ?
S1 Ni1 Ni2 93.00(4) . . ?
S1 Ni1 Ni2 93.00(4) 2 . ?
S1 Ni1 Ni2 93.00(4) 8 . ?
S1 Ni1 Ni2 93.00(4) 7 . ?
S1 Ni1 I1 87.00(4) . . ?
S1 Ni1 I1 87.00(4) 2 . ?
S1 Ni1 I1 87.00(4) 8 . ?
S1 Ni1 I1 87.00(4) 7 . ?
Ni2 Ni1 I1 180.0 . . ?
S2 Ni2 S2 89.869(4) 2 8 ?
S2 Ni2 S2 89.869(4) 2 7 ?
S2 Ni2 S2 174.53(9) 8 7 ?
S2 Ni2 S2 174.53(9) 2 . ?
S2 Ni2 S2 89.870(4) 8 . ?
S2 Ni2 S2 89.869(4) 7 . ?
S2 Ni2 Ni1 92.74(4) 2 . ?
S2 Ni2 Ni1 92.74(4) 8 . ?
S2 Ni2 Ni1 92.74(4) 7 . ?
S2 Ni2 Ni1 92.74(4) . . ?
S2 Ni2 I2 87.26(4) 2 . ?
S2 Ni2 I2 87.26(4) 8 . ?
S2 Ni2 I2 87.26(4) 7 . ?
S2 Ni2 I2 87.26(4) . . ?
Ni1 Ni2 I2 180.0 . . ?
S4 Ni3 S4 178.09(14) . 2 ?
S4 Ni3 S4 89.983(2) . 8 ?
S4 Ni3 S4 89.984(2) 2 8 ?
S4 Ni3 S4 89.985(2) . 7 ?
S4 Ni3 S4 89.984(2) 2 7 ?
S4 Ni3 S4 178.09(14) 8 7 ?
S4 Ni3 S3 27.74(10) . . ?
S4 Ni3 S3 151.91(10) 2 . ?
S4 Ni3 S3 62.51(10) 8 . ?
S4 Ni3 S3 117.31(10) 7 . ?
S4 Ni3 S3 151.91(10) . 2 ?
S4 Ni3 S3 27.74(10) 2 2 ?
S4 Ni3 S3 117.31(10) 8 2 ?
S4 Ni3 S3 62.51(10) 7 2 ?
S3 Ni3 S3 170.29(14) . 2 ?
S4 Ni3 S3 62.51(10) . 7 ?
S4 Ni3 S3 117.31(10) 2 7 ?
S4 Ni3 S3 151.91(10) 8 7 ?
S4 Ni3 S3 27.74(10) 7 7 ?
S3 Ni3 S3 89.590(12) . 7 ?
S3 Ni3 S3 89.590(12) 2 7 ?
S4 Ni3 S3 117.30(10) . 8 ?
S4 Ni3 S3 62.51(10) 2 8 ?
S4 Ni3 S3 27.74(10) 8 8 ?
S4 Ni3 S3 151.91(10) 7 8 ?
S3 Ni3 S3 89.589(12) . 8 ?
S3 Ni3 S3 89.590(12) 2 8 ?
S3 Ni3 S3 170.29(14) 7 8 ?
S4 Ni3 Ni3 90.95(7) . 9 ?
S4 Ni3 Ni3 90.95(7) 2 9 ?
S4 Ni3 Ni3 90.95(7) 8 9 ?
S4 Ni3 Ni3 90.95(7) 7 9 ?
S3 Ni3 Ni3 94.86(7) . 9 ?
S3 Ni3 Ni3 94.85(7) 2 9 ?
S3 Ni3 Ni3 94.85(7) 7 9 ?
S3 Ni3 Ni3 94.85(7) 8 9 ?
S4 Ni3 I2 89.05(7) . . ?
S4 Ni3 I2 89.05(7) 2 . ?
S4 Ni3 I2 89.05(7) 8 . ?
S4 Ni3 I2 89.05(7) 7 . ?
S3 Ni3 I2 85.14(7) . . ?
S3 Ni3 I2 85.15(7) 2 . ?
S3 Ni3 I2 85.15(7) 7 . ?
S3 Ni3 I2 85.15(7) 8 . ?
Ni3 Ni3 I2 180.0 9 . ?
C1 S1 Ni1 108.6(2) . . ?
C1 S2 Ni2 108.6(2) . . ?
C6 S3 Ni3 106.0(3) . . ?
C6 S4 Ni3 112.5(3) . . ?
C2 C1 S2 117.3(4) . . ?
C2 C1 S1 117.4(4) . . ?
S2 C1 S1 125.3(3) . . ?
C3 C2 C1 112.8(5) . . ?
C3 C2 H1 109.0 . . ?
C1 C2 H1 109.0 . . ?
C3 C2 H2 109.0 . . ?
C1 C2 H2 109.0 . . ?
H1 C2 H2 107.8 . . ?
C2 C3 C4 114.7(6) . . ?
C2 C3 H3 108.6 . . ?
C4 C3 H3 108.6 . . ?
C2 C3 H4 108.6 . . ?
C4 C3 H4 108.6 . . ?
H3 C3 H4 107.6 . . ?
C5 C4 C3 118.1(8) . . ?
C5 C4 H5 107.8 . . ?
C3 C4 H5 107.8 . . ?
C5 C4 H6 107.8 . . ?
C3 C4 H6 107.8 . . ?
H5 C4 H6 107.1 . . ?
C4 C5 H7 109.5 . . ?
C4 C5 H8 109.5 . . ?
H7 C5 H8 109.5 . . ?
C4 C5 H9 109.5 . . ?
H7 C5 H9 109.5 . . ?
H8 C5 H9 109.5 . . ?
C7 C6 S4 118.0(3) . . ?
C7 C6 S4 118.0(3) . 10 ?
S4 C6 S4 109.8(5) . 10 ?
C7 C6 S3 116.8(3) . 10 ?
S4 C6 S3 125.1(5) . 10 ?
C7 C6 S3 116.8(3) . . ?
S4 C6 S3 125.1(5) 10 . ?
S3 C6 S3 114.2(5) 10 . ?
C6 C7 C8 115.1(8) . . ?
C6 C7 H10 108.5 . . ?
C8 C7 H10 108.5 . . ?
C6 C7 H11 108.5 . . ?
C8 C7 H11 108.5 . . ?
H10 C7 H11 107.5 . . ?
C7 C8 C9 113.0(8) . . ?
C7 C8 H12 109.0 . . ?
C9 C8 H12 109.0 . . ?
C7 C8 H13 109.0 . . ?
C9 C8 H13 109.0 . . ?
H12 C8 H13 107.8 . . ?
C10 C9 C8 114(2) . . ?
C10 C9 H14 108.7 . . ?
C8 C9 H14 108.7 . . ?
C10 C9 H15 108.7 . . ?
C8 C9 H15 108.7 . . ?
H14 C9 H15 107.6 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Ni1 2.8681(11) 9_556 ?
I1 Ni1 2.8681(11) . ?
I2 Ni3 2.9105(14) . ?
I2 Ni2 2.9115(13) . ?
Ni1 S1 2.2309(14) . ?
Ni1 S1 2.2310(14) 2 ?
Ni1 S1 2.2310(14) 8 ?
Ni1 S1 2.2310(14) 7 ?
Ni1 Ni2 2.5349(17) . ?
Ni2 S2 2.2316(14) 2 ?
Ni2 S2 2.2315(14) 8 ?
Ni2 S2 2.2315(14) 7 ?
Ni2 S2 2.2316(14) . ?
Ni3 S4 2.222(3) . ?
Ni3 S4 2.222(3) 2 ?
Ni3 S4 2.222(3) 8 ?
Ni3 S4 2.222(3) 7 ?
Ni3 S3 2.244(3) . ?
Ni3 S3 2.244(3) 2 ?
Ni3 S3 2.244(3) 7 ?
Ni3 S3 2.244(3) 8 ?
Ni3 Ni3 2.550(2) 9 ?
S1 C1 1.677(5) . ?
S2 C1 1.675(5) . ?
S3 C6 1.744(5) . ?
S4 C6 1.603(5) . ?
C1 C2 1.506(8) . ?
C2 C3 1.500(9) . ?
C2 H1 0.9700 . ?
C2 H2 0.9700 . ?
C3 C4 1.521(9) . ?
C3 H3 0.9700 . ?
C3 H4 0.9700 . ?
C4 C5 1.427(12) . ?
C4 H5 0.9700 . ?
C4 H6 0.9700 . ?
C5 H7 0.9600 . ?
C5 H8 0.9600 . ?
C5 H9 0.9600 . ?
C6 C7 1.498(11) . ?
C6 S4 1.603(5) 10 ?
C6 S3 1.744(5) 10 ?
C7 C8 1.510(14) . ?
C7 H10 0.9700 . ?
C7 H11 0.9700 . ?
C8 C9 1.531(16) . ?
C8 H12 0.9700 . ?
C8 H13 0.9700 . ?
C9 C10 1.49(2) . ?
C9 H14 0.9700 . ?
C9 H15 0.9700 . ?
C10 H16 0.9600 . ?
C10 H17 0.9600 . ?
C10 H18 0.9600 . ?
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
S1 Ni1 Ni2 S2 150.84(6) . . . 2 ?
S1 Ni1 Ni2 S2 -29.16(6) 2 . . 2 ?
S1 Ni1 Ni2 S2 -119.16(6) 8 . . 2 ?
S1 Ni1 Ni2 S2 60.84(6) 7 . . 2 ?
S1 Ni1 Ni2 S2 -119.16(6) . . . 8 ?
S1 Ni1 Ni2 S2 60.84(6) 2 . . 8 ?
S1 Ni1 Ni2 S2 -29.16(6) 8 . . 8 ?
S1 Ni1 Ni2 S2 150.84(6) 7 . . 8 ?
S1 Ni1 Ni2 S2 60.84(6) . . . 7 ?
S1 Ni1 Ni2 S2 -119.16(6) 2 . . 7 ?
S1 Ni1 Ni2 S2 150.84(6) 8 . . 7 ?
S1 Ni1 Ni2 S2 -29.16(6) 7 . . 7 ?
S1 Ni1 Ni2 S2 -29.16(6) . . . . ?
S1 Ni1 Ni2 S2 150.84(6) 2 . . . ?
S1 Ni1 Ni2 S2 60.84(6) 8 . . . ?
S1 Ni1 Ni2 S2 -119.16(6) 7 . . . ?
S1 Ni1 S1 C1 -65.8(2) 8 . . . ?
S1 Ni1 S1 C1 120.2(2) 7 . . . ?
Ni2 Ni1 S1 C1 27.2(2) . . . . ?
I1 Ni1 S1 C1 -152.8(2) . . . . ?
S2 Ni2 S2 C1 120.8(2) 8 . . . ?
S2 Ni2 S2 C1 -64.7(2) 7 . . . ?
Ni1 Ni2 S2 C1 28.0(2) . . . . ?
I2 Ni2 S2 C1 -152.0(2) . . . . ?
S4 Ni3 S3 C6 57.1(3) . . . . ?
S4 Ni3 S3 C6 -126.9(3) 2 . . . ?
S4 Ni3 S3 C6 -114.2(3) 8 . . . ?
S4 Ni3 S3 C6 67.9(3) 7 . . . ?
S3 Ni3 S3 C6 69.1(3) 7 . . . ?
S3 Ni3 S3 C6 -120.5(3) 8 . . . ?
Ni3 Ni3 S3 C6 -25.7(3) 9 . . . ?
I2 Ni3 S3 C6 154.3(3) . . . . ?
S4 Ni3 S4 C6 -64.1(4) 8 . . . ?
S4 Ni3 S4 C6 117.8(3) 7 . . . ?
S3 Ni3 S4 C6 -71.8(4) . . . . ?
S3 Ni3 S4 C6 129.0(4) 2 . . . ?
S3 Ni3 S4 C6 121.8(3) 7 . . . ?
S3 Ni3 S4 C6 -69.1(3) 8 . . . ?
Ni3 Ni3 S4 C6 26.8(3) 9 . . . ?
I2 Ni3 S4 C6 -153.2(3) . . . . ?
Ni2 S2 C1 C2 164.6(4) . . . . ?
Ni2 S2 C1 S1 -14.0(4) . . . . ?
Ni1 S1 C1 C2 169.3(4) . . . . ?
Ni1 S1 C1 S2 -12.1(4) . . . . ?
S2 C1 C2 C3 -112.0(5) . . . . ?
S1 C1 C2 C3 66.7(6) . . . . ?
C1 C2 C3 C4 175.0(6) . . . . ?
C2 C3 C4 C5 177.1(8) . . . . ?
Ni3 S4 C6 C7 169.2(5) . . . . ?
Ni3 S4 C6 S4 -51.6(6) . . . 10 ?
Ni3 S4 C6 S3 -13.3(7) . . . 10 ?
Ni3 S4 C6 S3 70.9(3) . . . . ?
Ni3 S3 C6 C7 -165.8(5) . . . . ?
Ni3 S3 C6 S4 -64.1(3) . . . . ?
Ni3 S3 C6 S4 11.7(6) . . . 10 ?
Ni3 S3 C6 S3 52.7(5) . . . 10 ?
S4 C6 C7 C8 -92.9(8) . . . . ?
S4 C6 C7 C8 131.4(6) 10 . . . ?
S3 C6 C7 C8 89.5(6) 10 . . . ?
S3 C6 C7 C8 -51.0(7) . . . . ?
C6 C7 C8 C9 -68.4(10) . . . . ?
C7 C8 C9 C10 -170.8(18) . . . . ?
