#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:32:08 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179065 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/27/4302715.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_4302715
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         'C16 H28 I Ni2 S8'
_chemical_formula_sum            'C16 H28 I Ni2 S8'
_chemical_formula_weight         721.22
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_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                 136.4426(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            6
_cell_length_a                   17.7659(5)
_cell_length_b                   25.1099(8)
_cell_length_c                   13.0451(5)
_cell_measurement_reflns_used    22287
_cell_measurement_temperature    240(1)
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      3.1
_cell_volume                     4010.1(2)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97 (A. Altomare, 1999)'
_diffrn_ambient_temperature      240(1)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_av_sigmaI/netI    0.0299
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22908
_diffrn_reflns_theta_full        30.02
_diffrn_reflns_theta_max         30.02
_diffrn_reflns_theta_min         3.12
_exptl_absorpt_coefficient_mu    3.191
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.609
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.792
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2166
_exptl_crystal_size_max          0.235
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.634
_refine_diff_density_min         -2.104
_refine_diff_density_rms         0.234
_refine_ls_extinction_coef       0.0000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.199
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     233
_refine_ls_number_reflns         5976
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.199
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0530
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0486P)²+4.0010P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1074
_refine_ls_wR_factor_ref         0.1150
_reflns_number_gt                4546
_reflns_number_total             5976
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900630a_si_002.cif
_cod_data_source_block           '[Pt2(n-PrCS2)4I]_240K'
_cod_original_cell_volume        4010.0(2)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               4302715
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'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
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.0000 0.0000 0.5000 0.03157(11) Uani 1 4 d S . .
I2 I 0.0000 0.332238(11) 0.5000 0.03665(10) Uani 1 2 d S A .
Ni1 Ni 0.0000 0.11407(2) 0.5000 0.02294(13) Uani 1 2 d S . .
Ni2 Ni 0.0000 0.21497(2) 0.5000 0.02596(13) Uani 1 2 d S . .
Ni3 Ni 0.0000 0.44922(2) 0.5000 0.02612(13) Uani 1 2 d S . .
S1 S 0.05329(7) 0.10934(3) 0.71610(10) 0.02914(18) Uani 1 1 d . . .
S2 S 0.13098(7) 0.21929(3) 0.74804(10) 0.03121(19) Uani 1 1 d . . .
S3 S 0.17459(7) 0.10935(3) 0.62193(10) 0.02892(18) Uani 1 1 d . . .
S4 S 0.12702(7) 0.21947(3) 0.50245(11) 0.03187(19) Uani 1 1 d . . .
S5 S 0.08682(16) 0.44087(6) 0.73579(19) 0.0320(4) Uani 0.50 1 d P A 4
S6 S 0.15087(15) 0.44846(6) 0.74427(19) 0.0313(4) Uani 0.50 1 d P A 3
S7 S 0.15972(15) 0.44085(6) 0.5749(2) 0.0320(4) Uani 0.50 1 d P A 2
S8 S 0.10128(16) 0.44828(6) 0.4581(2) 0.0319(4) Uani 0.50 1 d P A 1
C1 C 0.1246(3) 0.16459(12) 0.8149(4) 0.0284(6) Uani 1 1 d . . .
C2 C 0.1847(3) 0.16536(14) 0.9753(4) 0.0370(8) Uani 1 1 d . . .
H2A H 0.2289 0.1334 1.0241 0.044 Uiso 1 1 calc R . .
H2B H 0.2338 0.1957 1.0246 0.044 Uiso 1 1 calc R . .
C3 C 0.1122(5) 0.1684(3) 0.9938(6) 0.094(3) Uani 1 1 d . . .
H3A H 0.0660 0.1370 0.9483 0.113 Uiso 1 1 calc R . .
H3B H 0.0649 0.1991 0.9387 0.113 Uiso 1 1 calc R . .
C4 C 0.1658(4) 0.1724(2) 1.1489(5) 0.0641(13) Uani 1 1 d . . .
H4A H 0.1111 0.1726 1.1476 0.096 Uiso 1 1 calc R . .
H4B H 0.2075 0.2047 1.1935 0.096 Uiso 1 1 calc R . .
H4C H 0.2134 0.1424 1.2056 0.096 Uiso 1 1 calc R . .
C5 C 0.2041(3) 0.16442(12) 0.5836(4) 0.0301(7) Uani 1 1 d . . .
C6 C 0.3118(3) 0.16480(14) 0.6319(5) 0.0392(8) Uani 1 1 d . . .
H6A H 0.3206 0.1308 0.6062 0.047 Uiso 1 1 calc R . .
H6B H 0.3085 0.1921 0.5761 0.047 Uiso 1 1 calc R . .
C7 C 0.4078(4) 0.1744(3) 0.7904(6) 0.094(2) Uani 1 1 d . . .
H7A H 0.4101 0.1474 0.8458 0.113 Uiso 1 1 calc R . .
H7B H 0.3991 0.2086 0.8154 0.113 Uiso 1 1 calc R . .
C8 C 0.5157(4) 0.1743(2) 0.8417(6) 0.0685(15) Uani 1 1 d . . .
H8A H 0.5277 0.1399 0.8231 0.103 Uiso 1 1 calc R . .
H8B H 0.5733 0.1818 0.9463 0.103 Uiso 1 1 calc R . .
H8C H 0.5150 0.2010 0.7883 0.103 Uiso 1 1 calc R . .
C9 C 0.1609(4) 0.5000 0.8252(5) 0.0327(10) Uani 1 2 d S . .
C10 C 0.2431(5) 0.5000 0.9930(6) 0.0463(13) Uani 1 2 d S . .
H10A H 0.3040 0.4774 1.0339 0.056 Uiso 0.50 1 calc PR . .
H10B H 0.2711 0.5359 1.0290 0.056 Uiso 0.50 1 calc PR . .
C11 C 0.1995(8) 0.4814(4) 1.0503(9) 0.071(4) Uani 0.50 1 d P . -1
H11A H 0.2587 0.4797 1.1580 0.085 Uiso 0.50 1 calc PR . -1
H11B H 0.1700 0.4458 1.0133 0.085 Uiso 0.50 1 calc PR . -1
C12 C 0.1090(11) 0.5188(9) 1.0025(14) 0.130(13) Uani 0.50 1 d P . -1
H12A H 0.1389 0.5536 1.0436 0.195 Uiso 0.50 1 calc PR . -1
H12B H 0.0812 0.5048 1.0385 0.195 Uiso 0.50 1 calc PR . -1
H12C H 0.0507 0.5211 0.8959 0.195 Uiso 0.50 1 calc PR . -1
C13 C 0.1759(4) 0.5000 0.5214(6) 0.0350(10) Uani 1 2 d S . .
C14 C 0.2691(5) 0.5000 0.5356(8) 0.0524(16) Uani 1 2 d S . .
H14A H 0.2496 0.4764 0.4603 0.063 Uiso 0.50 1 calc PR . .
H14B H 0.2761 0.5356 0.5145 0.063 Uiso 0.50 1 calc PR . .
C15 C 0.3742(9) 0.4838(6) 0.6788(15) 0.099(7) Uani 0.50 1 d P . -1
H15A H 0.4266 0.4823 0.6747 0.119 Uiso 0.50 1 calc PR . -1
H15B H 0.3683 0.4483 0.7021 0.119 Uiso 0.50 1 calc PR . -1
C16 C 0.4163(10) 0.5235(9) 0.8048(16) 0.154(15) Uani 0.50 1 d P . -1
H16A H 0.4196 0.5589 0.7800 0.231 Uiso 0.50 1 calc PR . -1
H16B H 0.4879 0.5129 0.8976 0.231 Uiso 0.50 1 calc PR . -1
H16C H 0.3672 0.5231 0.8137 0.231 Uiso 0.50 1 calc PR . -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 5_556 . ?
Ni3 I2 Ni2 180.0 . . ?
S1 Ni1 S1 173.90(5) 2_556 . ?
S1 Ni1 S3 89.92(3) 2_556 2_556 ?
S1 Ni1 S3 89.76(3) . 2_556 ?
S1 Ni1 S3 89.76(3) 2_556 . ?
S1 Ni1 S3 89.92(3) . . ?
S3 Ni1 S3 173.94(5) 2_556 . ?
S1 Ni1 Ni2 93.05(2) 2_556 . ?
S1 Ni1 Ni2 93.05(2) . . ?
S3 Ni1 Ni2 93.03(2) 2_556 . ?
S3 Ni1 Ni2 93.03(2) . . ?
S1 Ni1 I1 86.95(2) 2_556 . ?
S1 Ni1 I1 86.95(2) . . ?
S3 Ni1 I1 86.97(2) 2_556 . ?
S3 Ni1 I1 86.97(2) . . ?
Ni2 Ni1 I1 180.0 . . ?
S2 Ni2 S2 174.43(5) . 2_556 ?
S2 Ni2 S4 89.75(3) . . ?
S2 Ni2 S4 89.97(3) 2_556 . ?
S2 Ni2 S4 89.97(3) . 2_556 ?
S2 Ni2 S4 89.75(3) 2_556 2_556 ?
S4 Ni2 S4 174.21(5) . 2_556 ?
S2 Ni2 Ni1 92.79(2) . . ?
S2 Ni2 Ni1 92.79(2) 2_556 . ?
S4 Ni2 Ni1 92.89(2) . . ?
S4 Ni2 Ni1 92.89(2) 2_556 . ?
S2 Ni2 I2 87.21(2) . . ?
S2 Ni2 I2 87.21(2) 2_556 . ?
S4 Ni2 I2 87.11(2) . . ?
S4 Ni2 I2 87.11(2) 2_556 . ?
Ni1 Ni2 I2 180.0 . . ?
S6 Ni3 S6 179.02(9) . 2_556 ?
S6 Ni3 S8 90.14(7) . . ?
S6 Ni3 S8 89.85(7) 2_556 . ?
S6 Ni3 S8 89.85(7) . 2_556 ?
S6 Ni3 S8 90.14(7) 2_556 2_556 ?
S8 Ni3 S8 178.78(9) . 2_556 ?
S6 Ni3 S5 27.93(6) . . ?
S6 Ni3 S5 151.88(6) 2_556 . ?
S8 Ni3 S5 117.49(7) . . ?
S8 Ni3 S5 62.38(7) 2_556 . ?
S6 Ni3 S5 151.88(6) . 2_556 ?
S6 Ni3 S5 27.93(6) 2_556 2_556 ?
S8 Ni3 S5 62.38(7) . 2_556 ?
S8 Ni3 S5 117.49(7) 2_556 2_556 ?
S5 Ni3 S5 169.24(8) . 2_556 ?
S6 Ni3 S7 116.96(7) . 2_556 ?
S6 Ni3 S7 62.94(7) 2_556 2_556 ?
S8 Ni3 S7 152.10(7) . 2_556 ?
S8 Ni3 S7 27.66(6) 2_556 2_556 ?
S5 Ni3 S7 89.10(7) . 2_556 ?
S5 Ni3 S7 89.89(7) 2_556 2_556 ?
S6 Ni3 S7 62.94(7) . . ?
S6 Ni3 S7 116.96(7) 2_556 . ?
S8 Ni3 S7 27.66(6) . . ?
S8 Ni3 S7 152.10(7) 2_556 . ?
S5 Ni3 S7 89.89(7) . . ?
S5 Ni3 S7 89.10(7) 2_556 . ?
S7 Ni3 S7 169.25(9) 2_556 . ?
S6 Ni3 Ni3 90.49(4) . 5_566 ?
S6 Ni3 Ni3 90.49(4) 2_556 5_566 ?
S8 Ni3 Ni3 90.61(4) . 5_566 ?
S8 Ni3 Ni3 90.61(4) 2_556 5_566 ?
S5 Ni3 Ni3 95.38(4) . 5_566 ?
S5 Ni3 Ni3 95.38(4) 2_556 5_566 ?
S7 Ni3 Ni3 95.37(4) 2_556 5_566 ?
S7 Ni3 Ni3 95.37(4) . 5_566 ?
S6 Ni3 I2 89.51(4) . . ?
S6 Ni3 I2 89.51(4) 2_556 . ?
S8 Ni3 I2 89.39(4) . . ?
S8 Ni3 I2 89.39(4) 2_556 . ?
S5 Ni3 I2 84.62(4) . . ?
S5 Ni3 I2 84.62(4) 2_556 . ?
S7 Ni3 I2 84.63(4) 2_556 . ?
S7 Ni3 I2 84.63(4) . . ?
Ni3 Ni3 I2 180.0 5_566 . ?
C1 S1 Ni1 108.59(12) . . ?
C1 S2 Ni2 108.80(12) . . ?
C5 S3 Ni1 108.43(12) . . ?
C5 S4 Ni2 108.79(12) . . ?
C9 S5 Ni3 105.83(16) . . ?
C9 S6 Ni3 112.40(18) . . ?
C13 S7 Ni3 105.56(17) . . ?
C13 S8 Ni3 112.37(18) . . ?
C2 C1 S2 117.7(2) . . ?
C2 C1 S1 117.2(2) . . ?
S2 C1 S1 125.1(2) . . ?
C3 C2 C1 113.7(4) . . ?
C3 C2 H2A 108.8 . . ?
C1 C2 H2A 108.8 . . ?
C3 C2 H2B 108.8 . . ?
C1 C2 H2B 108.8 . . ?
H2A C2 H2B 107.7 . . ?
C2 C3 C4 116.8(4) . . ?
C2 C3 H3A 108.1 . . ?
C4 C3 H3A 108.1 . . ?
C2 C3 H3B 108.1 . . ?
C4 C3 H3B 108.1 . . ?
H3A C3 H3B 107.3 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 S4 117.7(2) . . ?
C6 C5 S3 116.9(2) . . ?
S4 C5 S3 125.4(2) . . ?
C7 C6 C5 114.5(3) . . ?
C7 C6 H6A 108.6 . . ?
C5 C6 H6A 108.6 . . ?
C7 C6 H6B 108.6 . . ?
C5 C6 H6B 108.6 . . ?
H6A C6 H6B 107.6 . . ?
C6 C7 C8 115.6(4) . . ?
C6 C7 H7A 108.4 . . ?
C8 C7 H7A 108.4 . . ?
C6 C7 H7B 108.4 . . ?
C8 C7 H7B 108.4 . . ?
H7A C7 H7B 107.4 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 S6 119.0(2) . . ?
C10 C9 S6 119.0(2) . 6_565 ?
S6 C9 S6 108.3(3) . 6_565 ?
C10 C9 S5 115.79(19) . . ?
S6 C9 S5 125.2(3) 6_565 . ?
C10 C9 S5 115.79(19) . 6_565 ?
S6 C9 S5 125.2(3) . 6_565 ?
S5 C9 S5 115.8(3) . 6_565 ?
C11 C10 C9 114.7(5) . . ?
C11 C10 C9 114.7(5) 6_565 . ?
C11 C10 H10A 108.6 . . ?
C11 C10 H10A 133.3 6_565 . ?
C9 C10 H10A 108.6 . . ?
C11 C10 H10B 108.6 . . ?
C11 C10 H10B 74.7 6_565 . ?
C9 C10 H10B 108.6 . . ?
H10A C10 H10B 107.6 . . ?
C10 C11 C12 112.0(8) . . ?
C10 C11 H11A 109.2 . . ?
C12 C11 H11A 109.2 . . ?
C10 C11 H11B 109.2 . . ?
C12 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
C14 C13 S8 119.0(2) . 6_565 ?
C14 C13 S8 119.0(2) . . ?
S8 C13 S8 109.2(3) 6_565 . ?
C14 C13 S7 115.4(2) . 6_565 ?
S8 C13 S7 125.6(3) . 6_565 ?
C14 C13 S7 115.4(2) . . ?
S8 C13 S7 125.6(3) 6_565 . ?
S7 C13 S7 116.0(3) 6_565 . ?
C15 C14 C13 115.4(6) . . ?
C15 C14 C13 115.4(6) 6_565 . ?
C15 C14 H14A 108.4 . . ?
C15 C14 H14A 131.3 6_565 . ?
C13 C14 H14A 108.4 . . ?
C15 C14 H14B 108.4 . . ?
C15 C14 H14B 78.2 6_565 . ?
C13 C14 H14B 108.4 . . ?
H14A C14 H14B 107.5 . . ?
C14 C15 C16 111.2(10) . . ?
C14 C15 H15A 109.4 . . ?
C16 C15 H15A 109.4 . . ?
C14 C15 H15B 109.4 . . ?
C16 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
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 2.8642(5) 5_556 ?
I1 Ni1 2.8642(5) . ?
I2 Ni3 2.9374(6) . ?
I2 Ni2 2.9446(6) . ?
Ni1 S1 2.2336(8) 2_556 ?
Ni1 S1 2.2336(8) . ?
Ni1 S3 2.2392(8) 2_556 ?
Ni1 S3 2.2392(8) . ?
Ni1 Ni2 2.5336(8) . ?
Ni2 S2 2.2324(9) . ?
Ni2 S2 2.2324(9) 2_556 ?
Ni2 S4 2.2364(9) . ?
Ni2 S4 2.2364(9) 2_556 ?
Ni3 S6 2.2270(17) . ?
Ni3 S6 2.2270(17) 2_556 ?
Ni3 S8 2.2277(16) . ?
Ni3 S8 2.2278(16) 2_556 ?
Ni3 S5 2.2378(17) . ?
Ni3 S5 2.2379(17) 2_556 ?
Ni3 S7 2.2432(17) 2_556 ?
Ni3 S7 2.2432(17) . ?
Ni3 Ni3 2.5502(11) 5_566 ?
S1 C1 1.681(3) . ?
S2 C1 1.675(3) . ?
S3 C5 1.679(3) . ?
S4 C5 1.675(3) . ?
S5 C9 1.753(3) . ?
S6 C9 1.597(3) . ?
S7 C13 1.751(3) . ?
S8 C13 1.594(3) . ?
C1 C2 1.510(5) . ?
C2 C3 1.475(6) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.489(7) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C6 1.520(5) . ?
C6 C7 1.460(7) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.505(6) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.513(7) . ?
C9 S6 1.597(3) 6_565 ?
C9 S5 1.753(3) 6_565 ?
C10 C11 1.489(10) . ?
C10 C11 1.489(10) 6_565 ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.551(18) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.527(7) . ?
C13 S8 1.594(3) 6_565 ?
C13 S7 1.751(3) 6_565 ?
C14 C15 1.444(13) . ?
C14 C15 1.444(13) 6_565 ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.57(2) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 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 -151.02(3) 2_556 . . . ?
S1 Ni1 Ni2 S2 28.98(3) . . . . ?
S3 Ni1 Ni2 S2 118.89(3) 2_556 . . . ?
S3 Ni1 Ni2 S2 -61.11(3) . . . . ?
S1 Ni1 Ni2 S2 28.98(3) 2_556 . . 2_556 ?
S1 Ni1 Ni2 S2 -151.02(3) . . . 2_556 ?
S3 Ni1 Ni2 S2 -61.11(3) 2_556 . . 2_556 ?
S3 Ni1 Ni2 S2 118.89(3) . . . 2_556 ?
S1 Ni1 Ni2 S4 -61.13(3) 2_556 . . . ?
S1 Ni1 Ni2 S4 118.87(3) . . . . ?
S3 Ni1 Ni2 S4 -151.21(3) 2_556 . . . ?
S3 Ni1 Ni2 S4 28.79(3) . . . . ?
S1 Ni1 Ni2 S4 118.87(3) 2_556 . . 2_556 ?
S1 Ni1 Ni2 S4 -61.13(3) . . . 2_556 ?
S3 Ni1 Ni2 S4 28.79(3) 2_556 . . 2_556 ?
S3 Ni1 Ni2 S4 -151.21(3) . . . 2_556 ?
S3 Ni1 S1 C1 -120.13(12) 2_556 . . . ?
S3 Ni1 S1 C1 65.92(12) . . . . ?
Ni2 Ni1 S1 C1 -27.11(12) . . . . ?
I1 Ni1 S1 C1 152.89(12) . . . . ?
S4 Ni2 S2 C1 -120.77(12) . . . . ?
S4 Ni2 S2 C1 65.01(12) 2_556 . . . ?
Ni1 Ni2 S2 C1 -27.88(12) . . . . ?
I2 Ni2 S2 C1 152.12(12) . . . . ?
S1 Ni1 S3 C5 65.54(13) 2_556 . . . ?
S1 Ni1 S3 C5 -120.55(13) . . . . ?
Ni2 Ni1 S3 C5 -27.50(13) . . . . ?
I1 Ni1 S3 C5 152.50(13) . . . . ?
S2 Ni2 S4 C5 65.64(13) . . . . ?
S2 Ni2 S4 C5 -119.93(13) 2_556 . . . ?
Ni1 Ni2 S4 C5 -27.14(13) . . . . ?
I2 Ni2 S4 C5 152.86(13) . . . . ?
S6 Ni3 S5 C9 56.49(19) . . . . ?
S6 Ni3 S5 C9 -125.5(2) 2_556 . . . ?
S8 Ni3 S5 C9 69.16(18) . . . . ?
S8 Ni3 S5 C9 -112.20(18) 2_556 . . . ?
S5 Ni3 S5 C9 155.66(17) 2_556 . . . ?
S7 Ni3 S5 C9 -119.65(17) 2_556 . . . ?
S7 Ni3 S5 C9 71.05(17) . . . . ?
Ni3 Ni3 S5 C9 -24.34(17) 5_566 . . . ?
I2 Ni3 S5 C9 155.66(17) . . . . ?
S8 Ni3 S6 C9 118.95(19) . . . . ?
S8 Ni3 S6 C9 -62.27(19) 2_556 . . . ?
S5 Ni3 S6 C9 -72.3(2) . . . . ?
S5 Ni3 S6 C9 130.7(2) 2_556 . . . ?
S7 Ni3 S6 C9 -67.9(2) 2_556 . . . ?
S7 Ni3 S6 C9 124.1(2) . . . . ?
Ni3 Ni3 S6 C9 28.34(19) 5_566 . . . ?
I2 Ni3 S6 C9 -151.66(19) . . . . ?
S6 Ni3 S7 C13 -112.23(19) . . . . ?
S6 Ni3 S7 C13 68.87(19) 2_556 . . . ?
S8 Ni3 S7 C13 56.6(2) . . . . ?
S8 Ni3 S7 C13 -126.0(2) 2_556 . . . ?
S5 Ni3 S7 C13 -119.82(18) . . . . ?
S5 Ni3 S7 C13 70.89(18) 2_556 . . . ?
S7 Ni3 S7 C13 155.57(18) 2_556 . . . ?
Ni3 Ni3 S7 C13 -24.43(18) 5_566 . . . ?
I2 Ni3 S7 C13 155.57(18) . . . . ?
S6 Ni3 S8 C13 -62.8(2) . . . . ?
S6 Ni3 S8 C13 118.2(2) 2_556 . . . ?
S5 Ni3 S8 C13 -68.7(2) . . . . ?
S5 Ni3 S8 C13 123.4(2) 2_556 . . . ?
S7 Ni3 S8 C13 130.4(2) 2_556 . . . ?
S7 Ni3 S8 C13 -72.8(2) . . . . ?
Ni3 Ni3 S8 C13 27.7(2) 5_566 . . . ?
I2 Ni3 S8 C13 -152.3(2) . . . . ?
Ni2 S2 C1 C2 -164.3(2) . . . . ?
Ni2 S2 C1 S1 13.8(3) . . . . ?
Ni1 S1 C1 C2 -169.8(2) . . . . ?
Ni1 S1 C1 S2 12.1(3) . . . . ?
S2 C1 C2 C3 108.2(4) . . . . ?
S1 C1 C2 C3 -70.1(4) . . . . ?
C1 C2 C3 C4 -176.7(5) . . . . ?
Ni2 S4 C5 C6 -165.2(2) . . . . ?
Ni2 S4 C5 S3 12.4(3) . . . . ?
Ni1 S3 C5 C6 -169.1(2) . . . . ?
Ni1 S3 C5 S4 13.3(3) . . . . ?
S4 C5 C6 C7 100.5(5) . . . . ?
S3 C5 C6 C7 -77.3(5) . . . . ?
C5 C6 C7 C8 179.2(5) . . . . ?
Ni3 S6 C9 C10 165.9(3) . . . . ?
Ni3 S6 C9 S6 -54.1(3) . . . 6_565 ?
Ni3 S6 C9 S5 70.55(15) . . . . ?
Ni3 S6 C9 S5 -16.7(4) . . . 6_565 ?
Ni3 S5 C9 C10 -169.1(3) . . . . ?
Ni3 S5 C9 S6 -64.39(15) . . . . ?
Ni3 S5 C9 S6 8.5(4) . . . 6_565 ?
Ni3 S5 C9 S5 50.6(3) . . . 6_565 ?
S6 C9 C10 C11 -91.9(6) . . . . ?
S6 C9 C10 C11 132.3(5) 6_565 . . . ?
S5 C9 C10 C11 -50.0(6) . . . . ?
S5 C9 C10 C11 90.4(5) 6_565 . . . ?
S6 C9 C10 C11 -132.3(5) . . . 6_565 ?
S6 C9 C10 C11 91.9(6) 6_565 . . 6_565 ?
S5 C9 C10 C11 -90.4(5) . . . 6_565 ?
S5 C9 C10 C11 50.0(6) 6_565 . . 6_565 ?
C11 C10 C11 C12 34.8(9) 6_565 . . . ?
C9 C10 C11 C12 -63.9(9) . . . . ?
Ni3 S8 C13 C14 165.6(4) . . . . ?
Ni3 S8 C13 S8 -53.2(3) . . . 6_565 ?
Ni3 S8 C13 S7 -15.7(4) . . . 6_565 ?
Ni3 S8 C13 S7 71.13(15) . . . . ?
Ni3 S7 C13 C14 -169.6(4) . . . . ?
Ni3 S7 C13 S8 9.2(4) . . . 6_565 ?
Ni3 S7 C13 S8 -64.43(15) . . . . ?
Ni3 S7 C13 S7 51.0(3) . . . 6_565 ?
S8 C13 C14 C15 129.5(7) 6_565 . . . ?
S8 C13 C14 C15 -93.1(8) . . . . ?
S7 C13 C14 C15 88.0(7) 6_565 . . . ?
S7 C13 C14 C15 -51.6(8) . . . . ?
S8 C13 C14 C15 93.1(8) 6_565 . . 6_565 ?
S8 C13 C14 C15 -129.5(7) . . . 6_565 ?
S7 C13 C14 C15 51.6(8) 6_565 . . 6_565 ?
S7 C13 C14 C15 -88.0(7) . . . 6_565 ?
C15 C14 C15 C16 34.5(9) 6_565 . . . ?
C13 C14 C15 C16 -63.5(10) . . . . ?
