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#$Date: 2016-03-22 23:32:08 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179065 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/27/4302716.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_4302716
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           5
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 112.8310(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   37.2403(8)
_cell_length_b                   8.3633(2)
_cell_length_c                   18.0518(5)
_cell_measurement_reflns_used    28943
_cell_measurement_temperature    140(1)
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      3.0
_cell_volume                     5181.8(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      140(1)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0293
_diffrn_reflns_av_sigmaI/netI    0.0370
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            30788
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    3.293
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.702
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.849
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2888
_exptl_crystal_size_max          0.235
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.558
_refine_diff_density_min         -0.637
_refine_diff_density_rms         0.112
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.495(14)
_refine_ls_extinction_coef       0.0000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     547
_refine_ls_number_reflns         12840
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0309
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0298P)²+16.1933P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0761
_refine_ls_wR_factor_ref         0.0785
_reflns_number_gt                11732
_reflns_number_total             12840
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900630a_si_003.cif
_cod_data_source_block           '[Pt2(n-PrCS2)4I]_140K'
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               4302716
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'
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 0.69551(4) 0.0000 0.02110(8) Uani 1 2 d S . .
I2 I 0.0000 0.16558(4) 0.5000 0.01685(8) Uani 1 2 d S . .
I3 I 0.259283(8) 0.21156(3) 0.254848(16) 0.02063(6) Uani 1 1 d . . .
Ni1 Ni 0.0000 0.34595(9) 0.0000 0.01247(15) Uani 1 2 d S . .
Ni2 Ni 0.0000 0.04220(9) 0.0000 0.01243(15) Uani 1 2 d S . .
Ni3 Ni 0.0000 0.51457(10) 0.5000 0.01314(15) Uani 1 2 d S . .
Ni4 Ni 0.0000 0.81782(10) 0.5000 0.01287(16) Uani 1 2 d S . .
Ni5 Ni 0.260208(14) 0.55957(7) 0.25681(3) 0.01418(12) Uani 1 1 d . . .
Ni6 Ni 0.258277(13) 0.86302(7) 0.25419(3) 0.01407(12) Uani 1 1 d . . .
S1 S 0.01478(3) 0.36044(13) 0.13198(6) 0.01742(19) Uani 1 1 d . . .
S2 S -0.01691(3) 0.02856(13) 0.10548(5) 0.01633(17) Uani 1 1 d . . .
S3 S 0.06344(3) 0.36123(13) 0.02271(6) 0.01777(18) Uani 1 1 d . . .
S4 S 0.06230(3) 0.03106(13) 0.08352(5) 0.01666(17) Uani 1 1 d . . .
S5 S 0.05809(3) 0.50181(14) 0.49115(6) 0.01726(19) Uani 1 1 d . . .
S6 S 0.06510(3) 0.83188(14) 0.55792(6) 0.0193(2) Uani 1 1 d . . .
S7 S -0.02843(3) 0.50202(14) 0.36626(6) 0.01759(19) Uani 1 1 d . A .
S8 S 0.00332(3) 0.83279(14) 0.37980(6) 0.0190(2) Uani 1 1 d . A .
S9 S 0.27067(3) 0.54541(13) 0.14340(6) 0.01809(19) Uani 1 1 d . . .
S10 S 0.23583(3) 0.87131(14) 0.12018(6) 0.01873(19) Uani 1 1 d . . .
S11 S 0.32444(3) 0.55252(13) 0.32789(6) 0.01820(19) Uani 1 1 d . . .
S12 S 0.31952(3) 0.88367(14) 0.26284(6) 0.01834(18) Uani 1 1 d . . .
S13 S 0.25045(3) 0.55066(14) 0.37124(6) 0.0198(2) Uani 1 1 d . . .
S14 S 0.28016(3) 0.88480(14) 0.38751(6) 0.01953(19) Uani 1 1 d . . .
S15 S 0.19625(3) 0.53965(14) 0.18640(6) 0.0202(2) Uani 1 1 d . . .
S16 S 0.19690(3) 0.87132(14) 0.24654(7) 0.0211(2) Uani 1 1 d . . .
C1 C -0.00128(10) 0.1942(5) 0.1616(2) 0.0159(7) Uani 1 1 d . . .
C2 C -0.00108(12) 0.1909(5) 0.2453(2) 0.0208(8) Uani 1 1 d . . .
H2A H -0.0112 0.0886 0.2538 0.025 Uiso 1 1 calc R . .
H2B H -0.0185 0.2734 0.2495 0.025 Uiso 1 1 calc R . .
C3 C 0.03939(15) 0.2165(8) 0.3117(3) 0.0369(12) Uani 1 1 d . . .
H3A H 0.0492 0.3205 0.3047 0.044 Uiso 1 1 calc R . .
H3B H 0.0372 0.2159 0.3635 0.044 Uiso 1 1 calc R . .
C4 C 0.06848(15) 0.0879(9) 0.3111(3) 0.0488(17) Uani 1 1 d . . .
H4A H 0.0582 -0.0158 0.3145 0.073 Uiso 1 1 calc R . .
H4B H 0.0926 0.1033 0.3563 0.073 Uiso 1 1 calc R . .
H4C H 0.0729 0.0955 0.2623 0.073 Uiso 1 1 calc R . .
C5 C 0.08509(10) 0.1963(5) 0.0733(2) 0.0176(7) Uani 1 1 d . . .
C6 C 0.12933(11) 0.1945(5) 0.1119(3) 0.0236(8) Uani 1 1 d . . .
H6A H 0.1378 0.1035 0.1478 0.028 Uiso 1 1 calc R . .
H6B H 0.1383 0.2906 0.1438 0.028 Uiso 1 1 calc R . .
C7 C 0.14814(12) 0.1851(7) 0.0500(3) 0.0319(11) Uani 1 1 d . . .
H7A H 0.1393 0.2751 0.0135 0.038 Uiso 1 1 calc R . .
H7B H 0.1762 0.1938 0.0778 0.038 Uiso 1 1 calc R . .
C8 C 0.13867(14) 0.0320(8) 0.0018(3) 0.0378(12) Uani 1 1 d . . .
H8A H 0.1486 -0.0574 0.0372 0.057 Uiso 1 1 calc R . .
H8B H 0.1504 0.0342 -0.0370 0.057 Uiso 1 1 calc R . .
H8C H 0.1109 0.0219 -0.0254 0.057 Uiso 1 1 calc R . .
C9 C 0.08353(11) 0.6667(5) 0.5318(2) 0.0182(7) Uani 1 1 d . . .
C10 C 0.12574(10) 0.6723(5) 0.5422(3) 0.0215(8) Uani 1 1 d . . .
H10A H 0.1345 0.5650 0.5376 0.026 Uiso 1 1 calc R . .
H10B H 0.1414 0.7118 0.5956 0.026 Uiso 1 1 calc R . .
C11 C 0.13188(13) 0.7798(7) 0.4797(3) 0.0295(10) Uani 1 1 d . . .
H11A H 0.1270 0.8900 0.4897 0.035 Uiso 1 1 calc R . .
H11B H 0.1133 0.7508 0.4266 0.035 Uiso 1 1 calc R . .
C12 C 0.17331(13) 0.7657(6) 0.4818(3) 0.0300(10) Uani 1 1 d . . .
H12A H 0.1918 0.7866 0.5353 0.045 Uiso 1 1 calc R . .
H12B H 0.1768 0.8420 0.4454 0.045 Uiso 1 1 calc R . .
H12C H 0.1773 0.6597 0.4660 0.045 Uiso 1 1 calc R . .
C13 C -0.01655(12) 0.6667(6) 0.3273(2) 0.0209(8) Uani 1 1 d . . .
C14 C -0.0304(4) 0.664(3) 0.2366(13) 0.019(3) Uani 0.526(13) 1 d P A 1
H14A H -0.0122 0.7248 0.2212 0.023 Uiso 0.526(13) 1 calc PR A 1
H14B H -0.0299 0.5544 0.2194 0.023 Uiso 0.526(13) 1 calc PR A 1
C15 C -0.0709(3) 0.7310(17) 0.1924(6) 0.025(3) Uani 0.526(13) 1 d P A 1
H15A H -0.0707 0.8460 0.1993 0.031 Uiso 0.526(13) 1 calc PR A 1
H15B H -0.0889 0.6845 0.2134 0.031 Uiso 0.526(13) 1 calc PR A 1
C16 C -0.0836(3) 0.6889(13) 0.1019(5) 0.034(3) Uani 0.526(13) 1 d P A 1
H16A H -0.0673 0.7446 0.0803 0.051 Uiso 0.526(13) 1 calc PR A 1
H16B H -0.1102 0.7203 0.0733 0.051 Uiso 0.526(13) 1 calc PR A 1
H16C H -0.0811 0.5757 0.0961 0.051 Uiso 0.526(13) 1 calc PR A 1
C17 C -0.0175(6) 0.669(3) 0.2423(15) 0.030(4) Uani 0.474(13) 1 d P A 2
H17A H -0.0071 0.7703 0.2331 0.036 Uiso 0.474(13) 1 calc PR A 2
H17B H -0.0009 0.5845 0.2366 0.036 Uiso 0.474(13) 1 calc PR A 2
C18 C -0.0584(5) 0.647(2) 0.1799(8) 0.049(4) Uani 0.474(13) 1 d P A 2
H18A H -0.0578 0.6529 0.1267 0.058 Uiso 0.474(13) 1 calc PR A 2
H18B H -0.0678 0.5420 0.1862 0.058 Uiso 0.474(13) 1 calc PR A 2
C19 C -0.0855(6) 0.770(2) 0.1871(12) 0.060(5) Uani 0.474(13) 1 d P A 2
H19A H -0.0972 0.7327 0.2229 0.091 Uiso 0.474(13) 1 calc PR A 2
H19B H -0.1055 0.7905 0.1351 0.091 Uiso 0.474(13) 1 calc PR A 2
H19C H -0.0714 0.8672 0.2080 0.091 Uiso 0.474(13) 1 calc PR A 2
C20 C 0.25035(11) 0.7058(6) 0.0867(2) 0.0176(8) Uani 1 1 d . . .
C21 C 0.24384(13) 0.6971(6) -0.0010(3) 0.0248(9) Uani 1 1 d . . .
H21A H 0.2574 0.6042 -0.0093 0.030 Uiso 1 1 calc R . .
H21B H 0.2552 0.7911 -0.0147 0.030 Uiso 1 1 calc R . .
C22 C 0.20073(14) 0.6864(7) -0.0583(3) 0.0329(11) Uani 1 1 d . . .
H22A H 0.1871 0.7790 -0.0499 0.039 Uiso 1 1 calc R . .
H22B H 0.1991 0.6902 -0.1133 0.039 Uiso 1 1 calc R . .
C23 C 0.18067(15) 0.5390(8) -0.0478(3) 0.0424(13) Uani 1 1 d . . .
H23A H 0.1949 0.4465 -0.0524 0.064 Uiso 1 1 calc R . .
H23B H 0.1548 0.5354 -0.0884 0.064 Uiso 1 1 calc R . .
H23C H 0.1794 0.5403 0.0044 0.064 Uiso 1 1 calc R . .
C24 C 0.34407(11) 0.7201(5) 0.3097(2) 0.0171(7) Uani 1 1 d . . .
C25 C 0.38808(12) 0.7251(6) 0.3365(2) 0.0221(8) Uani 1 1 d . . .
H25A H 0.3999 0.6780 0.3897 0.027 Uiso 1 1 calc R . .
H25B H 0.3964 0.8358 0.3406 0.027 Uiso 1 1 calc R . .
C26 C 0.40284(12) 0.6369(6) 0.2798(3) 0.0278(10) Uani 1 1 d . . .
H26A H 0.4310 0.6311 0.3045 0.033 Uiso 1 1 calc R . .
H26B H 0.3929 0.5284 0.2726 0.033 Uiso 1 1 calc R . .
C27 C 0.39111(14) 0.7147(8) 0.1988(3) 0.0393(13) Uani 1 1 d . . .
H27A H 0.3633 0.7089 0.1711 0.059 Uiso 1 1 calc R . .
H27B H 0.4034 0.6602 0.1681 0.059 Uiso 1 1 calc R . .
H27C H 0.3991 0.8247 0.2055 0.059 Uiso 1 1 calc R . .
C28 C 0.26897(12) 0.7168(5) 0.4247(2) 0.0194(8) Uani 1 1 d . . .
C29 C 0.27704(13) 0.7139(6) 0.5134(3) 0.0255(9) Uani 1 1 d . . .
H29A H 0.2685 0.6124 0.5269 0.031 Uiso 1 1 calc R . .
H29B H 0.2623 0.7981 0.5255 0.031 Uiso 1 1 calc R . .
C30 C 0.32037(14) 0.7368(7) 0.5644(3) 0.0316(11) Uani 1 1 d . . .
H30A H 0.3354 0.6595 0.5483 0.038 Uiso 1 1 calc R . .
H30B H 0.3283 0.8429 0.5551 0.038 Uiso 1 1 calc R . .
C31 C 0.32910(18) 0.7165(10) 0.6537(3) 0.0562(19) Uani 1 1 d . . .
H31A H 0.3134 0.7896 0.6693 0.084 Uiso 1 1 calc R . .
H31B H 0.3562 0.7382 0.6844 0.084 Uiso 1 1 calc R . .
H31C H 0.3232 0.6089 0.6638 0.084 Uiso 1 1 calc R . .
C32 C 0.17451(12) 0.7018(5) 0.2024(3) 0.0220(8) Uani 1 1 d . B .
C33 C 0.13006(14) 0.6974(7) 0.1737(5) 0.0529(18) Uani 1 1 d . . .
H33A H 0.1196 0.5989 0.1452 0.063 Uiso 0.519(12) 1 calc PR B 3
H33B H 0.1183 0.7873 0.1388 0.063 Uiso 0.519(12) 1 calc PR B 3
H33C H 0.1204 0.7853 0.1361 0.063 Uiso 0.481(12) 1 calc PR B 4
H33D H 0.1218 0.6002 0.1424 0.063 Uiso 0.481(12) 1 calc PR B 4
C34 C 0.1221(3) 0.7088(18) 0.2619(8) 0.042(3) Uani 0.519(12) 1 d P B 3
H34A H 0.1387 0.6328 0.3007 0.050 Uiso 0.519(12) 1 calc PR B 3
H34B H 0.1285 0.8152 0.2847 0.050 Uiso 0.519(12) 1 calc PR B 3
C35 C 0.0801(3) 0.6725(16) 0.2446(6) 0.043(3) Uani 0.519(12) 1 d P B 3
H35A H 0.0640 0.7586 0.2141 0.065 Uiso 0.519(12) 1 calc PR B 3
H35B H 0.0766 0.6606 0.2943 0.065 Uiso 0.519(12) 1 calc PR B 3
H35C H 0.0727 0.5751 0.2142 0.065 Uiso 0.519(12) 1 calc PR B 3
C36 C 0.1100(3) 0.7034(15) 0.2216(8) 0.030(2) Uani 0.481(12) 1 d P B 4
H36A H 0.0823 0.7062 0.1890 0.036 Uiso 0.481(12) 1 calc PR B 4
H36B H 0.1168 0.8001 0.2538 0.036 Uiso 0.481(12) 1 calc PR B 4
C37 C 0.1195(3) 0.5568(16) 0.2769(7) 0.040(3) Uani 0.481(12) 1 d P B 4
H37A H 0.1107 0.4619 0.2451 0.061 Uiso 0.481(12) 1 calc PR B 4
H37B H 0.1066 0.5662 0.3135 0.061 Uiso 0.481(12) 1 calc PR B 4
H37C H 0.1471 0.5505 0.3066 0.061 Uiso 0.481(12) 1 calc PR B 4
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
Ni2 I1 Ni1 180.0 1_565 . ?
Ni4 I2 Ni3 180.0 1_545 . ?
Ni5 I3 Ni6 179.508(18) . 1_545 ?
S1 Ni1 S1 173.77(7) 2 . ?
S1 Ni1 S3 89.89(4) 2 . ?
S1 Ni1 S3 89.76(4) . . ?
S1 Ni1 S3 89.76(4) 2 2 ?
S1 Ni1 S3 89.88(4) . 2 ?
S3 Ni1 S3 173.46(7) . 2 ?
S1 Ni1 Ni2 93.11(4) 2 . ?
S1 Ni1 Ni2 93.11(4) . . ?
S3 Ni1 Ni2 93.27(4) . . ?
S3 Ni1 Ni2 93.27(4) 2 . ?
S1 Ni1 I1 86.89(4) 2 . ?
S1 Ni1 I1 86.89(4) . . ?
S3 Ni1 I1 86.73(4) . . ?
S3 Ni1 I1 86.73(4) 2 . ?
Ni2 Ni1 I1 180.0 . . ?
S4 Ni2 S4 175.20(7) . 2 ?
S4 Ni2 S2 90.62(3) . 2 ?
S4 Ni2 S2 89.14(3) 2 2 ?
S4 Ni2 S2 89.14(3) . . ?
S4 Ni2 S2 90.61(3) 2 . ?
S2 Ni2 S2 174.13(7) 2 . ?
S4 Ni2 Ni1 92.40(4) . . ?
S4 Ni2 Ni1 92.40(4) 2 . ?
S2 Ni2 Ni1 92.93(4) 2 . ?
S2 Ni2 Ni1 92.93(4) . . ?
S4 Ni2 I1 87.60(4) . 1_545 ?
S4 Ni2 I1 87.60(4) 2 1_545 ?
S2 Ni2 I1 87.07(4) 2 1_545 ?
S2 Ni2 I1 87.07(4) . 1_545 ?
Ni1 Ni2 I1 180.0 . 1_545 ?
S7 Ni3 S7 174.61(8) . 2_556 ?
S7 Ni3 S5 89.22(4) . . ?
S7 Ni3 S5 90.52(4) 2_556 . ?
S7 Ni3 S5 90.52(4) . 2_556 ?
S7 Ni3 S5 89.22(4) 2_556 2_556 ?
S5 Ni3 S5 174.52(8) . 2_556 ?
S7 Ni3 Ni4 92.70(4) . . ?
S7 Ni3 Ni4 92.70(4) 2_556 . ?
S5 Ni3 Ni4 92.74(4) . . ?
S5 Ni3 Ni4 92.74(4) 2_556 . ?
S7 Ni3 I2 87.30(4) . . ?
S7 Ni3 I2 87.30(4) 2_556 . ?
S5 Ni3 I2 87.26(4) . . ?
S5 Ni3 I2 87.26(4) 2_556 . ?
Ni4 Ni3 I2 180.0 . . ?
S8 Ni4 S8 173.55(8) . 2_556 ?
S8 Ni4 S6 89.58(4) . . ?
S8 Ni4 S6 90.08(4) 2_556 . ?
S8 Ni4 S6 90.08(4) . 2_556 ?
S8 Ni4 S6 89.58(4) 2_556 2_556 ?
S6 Ni4 S6 173.98(8) . 2_556 ?
S8 Ni4 Ni3 93.23(4) . . ?
S8 Ni4 Ni3 93.23(4) 2_556 . ?
S6 Ni4 Ni3 93.01(4) . . ?
S6 Ni4 Ni3 93.01(4) 2_556 . ?
S8 Ni4 I2 86.77(4) . 1_565 ?
S8 Ni4 I2 86.77(4) 2_556 1_565 ?
S6 Ni4 I2 86.99(4) . 1_565 ?
S6 Ni4 I2 86.99(4) 2_556 1_565 ?
Ni3 Ni4 I2 180.0 . 1_565 ?
S15 Ni5 S9 90.07(4) . . ?
S15 Ni5 S13 90.21(4) . . ?
S9 Ni5 S13 175.00(6) . . ?
S15 Ni5 S11 174.20(6) . . ?
S9 Ni5 S11 89.79(4) . . ?
S13 Ni5 S11 89.43(4) . . ?
S15 Ni5 Ni6 92.74(4) . . ?
S9 Ni5 Ni6 92.85(4) . . ?
S13 Ni5 Ni6 92.12(4) . . ?
S11 Ni5 Ni6 93.06(4) . . ?
S15 Ni5 I3 85.03(4) . . ?
S9 Ni5 I3 86.63(4) . . ?
S13 Ni5 I3 88.42(4) . . ?
S11 Ni5 I3 89.17(4) . . ?
Ni6 Ni5 I3 177.71(2) . . ?
S14 Ni6 S12 89.00(4) . . ?
S14 Ni6 S10 173.52(6) . . ?
S12 Ni6 S10 90.93(4) . . ?
S14 Ni6 S16 90.06(4) . . ?
S12 Ni6 S16 173.77(6) . . ?
S10 Ni6 S16 89.32(4) . . ?
S14 Ni6 Ni5 93.77(4) . . ?
S12 Ni6 Ni5 93.17(4) . . ?
S10 Ni6 Ni5 92.70(4) . . ?
S16 Ni6 Ni5 93.04(4) . . ?
S14 Ni6 I3 85.13(4) . 1_565 ?
S12 Ni6 I3 84.90(4) . 1_565 ?
S10 Ni6 I3 88.41(4) . 1_565 ?
S16 Ni6 I3 88.88(4) . 1_565 ?
Ni5 Ni6 I3 177.79(2) . 1_565 ?
C1 S1 Ni1 108.88(14) . . ?
C1 S2 Ni2 109.01(13) . . ?
C5 S3 Ni1 107.61(14) . . ?
C5 S4 Ni2 109.38(14) . . ?
C9 S5 Ni3 109.21(15) . . ?
C9 S6 Ni4 108.07(14) . . ?
C13 S7 Ni3 108.81(15) . . ?
C13 S8 Ni4 108.90(15) . . ?
C20 S9 Ni5 108.64(15) . . ?
C20 S10 Ni6 109.07(14) . . ?
C24 S11 Ni5 108.52(14) . . ?
C24 S12 Ni6 108.30(15) . . ?
C28 S13 Ni5 109.01(15) . . ?
C28 S14 Ni6 108.66(15) . . ?
C32 S15 Ni5 108.97(16) . . ?
C32 S16 Ni6 108.05(15) . . ?
C2 C1 S1 118.0(3) . . ?
C2 C1 S2 117.0(3) . . ?
S1 C1 S2 125.0(2) . . ?
C1 C2 C3 113.7(3) . . ?
C1 C2 H2A 108.8 . . ?
C3 C2 H2A 108.8 . . ?
C1 C2 H2B 108.8 . . ?
C3 C2 H2B 108.8 . . ?
H2A C2 H2B 107.7 . . ?
C4 C3 C2 112.4(5) . . ?
C4 C3 H3A 109.1 . . ?
C2 C3 H3A 109.1 . . ?
C4 C3 H3B 109.1 . . ?
C2 C3 H3B 109.1 . . ?
H3A C3 H3B 107.9 . . ?
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 116.7(3) . . ?
C6 C5 S3 117.6(3) . . ?
S4 C5 S3 125.7(2) . . ?
C5 C6 C7 112.8(3) . . ?
C5 C6 H6A 109.0 . . ?
C7 C6 H6A 109.0 . . ?
C5 C6 H6B 109.0 . . ?
C7 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
C8 C7 C6 113.1(4) . . ?
C8 C7 H7A 109.0 . . ?
C6 C7 H7A 109.0 . . ?
C8 C7 H7B 109.0 . . ?
C6 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
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 S5 117.8(3) . . ?
C10 C9 S6 117.1(3) . . ?
S5 C9 S6 125.0(2) . . ?
C9 C10 C11 111.9(3) . . ?
C9 C10 H10A 109.2 . . ?
C11 C10 H10A 109.2 . . ?
C9 C10 H10B 109.2 . . ?
C11 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
C10 C11 C12 112.0(4) . . ?
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 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 S7 113.9(9) . . ?
C17 C13 S7 121.7(10) . . ?
C14 C13 S8 120.8(9) . . ?
C17 C13 S8 112.9(10) . . ?
S7 C13 S8 124.8(2) . . ?
C15 C14 C13 114.5(13) . . ?
C15 C14 H14A 108.6 . . ?
C13 C14 H14A 108.6 . . ?
C15 C14 H14B 108.6 . . ?
C13 C14 H14B 108.6 . . ?
H14A C14 H14B 107.6 . . ?
C14 C15 C16 107.8(11) . . ?
C14 C15 H15A 110.1 . . ?
C16 C15 H15A 110.1 . . ?
C14 C15 H15B 110.2 . . ?
C16 C15 H15B 110.1 . . ?
H15A C15 H15B 108.5 . . ?
C18 C17 C13 111.7(14) . . ?
C18 C17 H17A 109.3 . . ?
C13 C17 H17A 109.3 . . ?
C18 C17 H17B 109.3 . . ?
C13 C17 H17B 109.3 . . ?
H17A C17 H17B 107.9 . . ?
C19 C18 C17 112.0(15) . . ?
C19 C18 H18A 109.2 . . ?
C17 C18 H18A 109.2 . . ?
C19 C18 H18B 109.2 . . ?
C17 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 S9 116.9(3) . . ?
C21 C20 S10 118.3(3) . . ?
S9 C20 S10 124.7(2) . . ?
C20 C21 C22 114.2(4) . . ?
C20 C21 H21A 108.7 . . ?
C22 C21 H21A 108.7 . . ?
C20 C21 H21B 108.7 . . ?
C22 C21 H21B 108.7 . . ?
H21A C21 H21B 107.6 . . ?
C23 C22 C21 113.9(4) . . ?
C23 C22 H22A 108.8 . . ?
C21 C22 H22A 108.8 . . ?
C23 C22 H22B 108.8 . . ?
C21 C22 H22B 108.8 . . ?
H22A C22 H22B 107.7 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 S11 117.4(3) . . ?
C25 C24 S12 116.6(3) . . ?
S11 C24 S12 126.0(2) . . ?
C24 C25 C26 113.4(3) . . ?
C24 C25 H25A 108.9 . . ?
C26 C25 H25A 108.9 . . ?
C24 C25 H25B 108.9 . . ?
C26 C25 H25B 108.9 . . ?
H25A C25 H25B 107.7 . . ?
C27 C26 C25 113.5(4) . . ?
C27 C26 H26A 108.9 . . ?
C25 C26 H26A 108.9 . . ?
C27 C26 H26B 108.9 . . ?
C25 C26 H26B 108.9 . . ?
H26A C26 H26B 107.7 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 S14 117.3(3) . . ?
C29 C28 S13 117.7(3) . . ?
S14 C28 S13 125.0(2) . . ?
C28 C29 C30 111.5(4) . . ?
C28 C29 H29A 109.3 . . ?
C30 C29 H29A 109.3 . . ?
C28 C29 H29B 109.3 . . ?
C30 C29 H29B 109.3 . . ?
H29A C29 H29B 108.0 . . ?
C31 C30 C29 111.5(4) . . ?
C31 C30 H30A 109.3 . . ?
C29 C30 H30A 109.3 . . ?
C31 C30 H30B 109.3 . . ?
C29 C30 H30B 109.3 . . ?
H30A C30 H30B 108.0 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 S15 117.2(4) . . ?
C33 C32 S16 116.9(4) . . ?
S15 C32 S16 125.8(2) . . ?
C36 C33 C32 125.4(8) . . ?
C32 C33 C34 103.7(6) . . ?
C36 C33 H33A 99.5 . . ?
C32 C33 H33A 111.0 . . ?
C34 C33 H33A 111.0 . . ?
C36 C33 H33B 99.5 . . ?
C32 C33 H33B 111.0 . . ?
C34 C33 H33B 111.0 . . ?
H33A C33 H33B 109.0 . . ?
C36 C33 H33C 106.0 . . ?
C32 C33 H33C 106.0 . . ?
C34 C33 H33C 116.9 . . ?
H33A C33 H33C 108.0 . . ?
C36 C33 H33D 106.0 . . ?
C32 C33 H33D 106.0 . . ?
C34 C33 H33D 116.9 . . ?
H33B C33 H33D 108.0 . . ?
H33C C33 H33D 106.3 . . ?
C35 C34 C33 109.5(9) . . ?
C35 C34 H34A 109.8 . . ?
C33 C34 H34A 109.8 . . ?
C35 C34 H34B 109.8 . . ?
C33 C34 H34B 109.8 . . ?
H34A C34 H34B 108.2 . . ?
C33 C36 C37 110.1(9) . . ?
C33 C36 H36A 109.6 . . ?
C37 C36 H36A 109.6 . . ?
C33 C36 H36B 109.6 . . ?
C37 C36 H36B 109.6 . . ?
H36A C36 H36B 108.1 . . ?
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 Ni2 2.8994(8) 1_565 ?
I1 Ni1 2.9235(8) . ?
I2 Ni4 2.9084(9) 1_545 ?
I2 Ni3 2.9187(9) . ?
I3 Ni5 2.9108(6) . ?
I3 Ni6 2.9152(7) 1_545 ?
Ni1 S1 2.2307(9) 2 ?
Ni1 S1 2.2307(9) . ?
Ni1 S3 2.2392(9) . ?
Ni1 S3 2.2394(9) 2 ?
Ni1 Ni2 2.5404(11) . ?
Ni2 S4 2.2250(9) . ?
Ni2 S4 2.2250(9) 2 ?
Ni2 S2 2.2284(9) 2 ?
Ni2 S2 2.2285(9) . ?
Ni2 I1 2.8995(8) 1_545 ?
Ni3 S7 2.2309(9) . ?
Ni3 S7 2.2309(9) 2_556 ?
Ni3 S5 2.2328(9) . ?
Ni3 S5 2.2328(9) 2_556 ?
Ni3 Ni4 2.5362(11) . ?
Ni4 S8 2.2242(10) . ?
Ni4 S8 2.2242(10) 2_556 ?
Ni4 S6 2.2398(10) . ?
Ni4 S6 2.2399(10) 2_556 ?
Ni4 I2 2.9084(9) 1_565 ?
Ni5 S15 2.2287(10) . ?
Ni5 S9 2.2307(11) . ?
Ni5 S13 2.2332(11) . ?
Ni5 S11 2.2338(11) . ?
Ni5 Ni6 2.5388(8) . ?
Ni6 S14 2.2286(10) . ?
Ni6 S12 2.2314(10) . ?
Ni6 S10 2.2331(11) . ?
Ni6 S16 2.2369(10) . ?
Ni6 I3 2.9151(7) 1_565 ?
S1 C1 1.681(4) . ?
S2 C1 1.681(4) . ?
S3 C5 1.678(4) . ?
S4 C5 1.669(4) . ?
S5 C9 1.672(4) . ?
S6 C9 1.690(4) . ?
S7 C13 1.682(5) . ?
S8 C13 1.682(5) . ?
S9 C20 1.679(5) . ?
S10 C20 1.682(5) . ?
S11 C24 1.671(4) . ?
S12 C24 1.680(4) . ?
S13 C28 1.679(5) . ?
S14 C28 1.678(5) . ?
S15 C32 1.661(4) . ?
S16 C32 1.681(5) . ?
C1 C2 1.508(5) . ?
C2 C3 1.534(6) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.529(9) . ?
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 1.533(6) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.511(8) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.509(5) . ?
C10 C11 1.528(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.533(6) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.52(2) . ?
C13 C17 1.52(2) . ?
C14 C15 1.51(2) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.555(14) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.51(2) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.48(2) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.507(6) . ?
C21 C22 1.539(6) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.491(8) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.519(5) . ?
C25 C26 1.527(6) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.502(7) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C29 1.510(6) . ?
C29 C30 1.528(7) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.526(7) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 C33 1.531(6) . ?
C33 C36 1.343(13) . ?
C33 C34 1.732(15) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 H33C 0.9700 . ?
C33 H33D 0.9700 . ?
C34 C35 1.504(14) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 C37 1.533(17) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 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 S4 119.02(4) 2 . . . ?
S1 Ni1 Ni2 S4 -60.98(4) . . . . ?
S3 Ni1 Ni2 S4 28.96(4) . . . . ?
S3 Ni1 Ni2 S4 -151.04(4) 2 . . . ?
S1 Ni1 Ni2 S4 -60.98(4) 2 . . 2 ?
S1 Ni1 Ni2 S4 119.02(4) . . . 2 ?
S3 Ni1 Ni2 S4 -151.04(4) . . . 2 ?
S3 Ni1 Ni2 S4 28.96(4) 2 . . 2 ?
S1 Ni1 Ni2 S2 28.28(4) 2 . . 2 ?
S1 Ni1 Ni2 S2 -151.72(4) . . . 2 ?
S3 Ni1 Ni2 S2 -61.78(3) . . . 2 ?
S3 Ni1 Ni2 S2 118.22(3) 2 . . 2 ?
S1 Ni1 Ni2 S2 -151.71(4) 2 . . . ?
S1 Ni1 Ni2 S2 28.29(4) . . . . ?
S3 Ni1 Ni2 S2 118.22(3) . . . . ?
S3 Ni1 Ni2 S2 -61.78(3) 2 . . . ?
S7 Ni3 Ni4 S8 -28.91(4) . . . . ?
S7 Ni3 Ni4 S8 151.09(4) 2_556 . . . ?
S5 Ni3 Ni4 S8 60.44(4) . . . . ?
S5 Ni3 Ni4 S8 -119.56(4) 2_556 . . . ?
S7 Ni3 Ni4 S8 151.09(4) . . . 2_556 ?
S7 Ni3 Ni4 S8 -28.91(4) 2_556 . . 2_556 ?
S5 Ni3 Ni4 S8 -119.56(4) . . . 2_556 ?
S5 Ni3 Ni4 S8 60.44(4) 2_556 . . 2_556 ?
S7 Ni3 Ni4 S6 -118.65(4) . . . . ?
S7 Ni3 Ni4 S6 61.35(4) 2_556 . . . ?
S5 Ni3 Ni4 S6 -29.31(4) . . . . ?
S5 Ni3 Ni4 S6 150.69(4) 2_556 . . . ?
S7 Ni3 Ni4 S6 61.34(4) . . . 2_556 ?
S7 Ni3 Ni4 S6 -118.65(4) 2_556 . . 2_556 ?
S5 Ni3 Ni4 S6 150.69(4) . . . 2_556 ?
S5 Ni3 Ni4 S6 -29.31(4) 2_556 . . 2_556 ?
S15 Ni5 Ni6 S14 118.85(4) . . . . ?
S9 Ni5 Ni6 S14 -150.95(4) . . . . ?
S13 Ni5 Ni6 S14 28.55(4) . . . . ?
S11 Ni5 Ni6 S14 -61.00(4) . . . . ?
S15 Ni5 Ni6 S12 -151.95(4) . . . . ?
S9 Ni5 Ni6 S12 -61.74(4) . . . . ?
S13 Ni5 Ni6 S12 117.75(4) . . . . ?
S11 Ni5 Ni6 S12 28.20(4) . . . . ?
S15 Ni5 Ni6 S10 -60.86(4) . . . . ?
S9 Ni5 Ni6 S10 29.34(4) . . . . ?
S13 Ni5 Ni6 S10 -151.17(4) . . . . ?
S11 Ni5 Ni6 S10 119.28(4) . . . . ?
S15 Ni5 Ni6 S16 28.60(4) . . . . ?
S9 Ni5 Ni6 S16 118.80(4) . . . . ?
S13 Ni5 Ni6 S16 -61.71(4) . . . . ?
S11 Ni5 Ni6 S16 -151.26(4) . . . . ?
S3 Ni1 S1 C1 66.69(14) 2 . . . ?
Ni2 Ni1 S1 C1 -26.58(14) . . . . ?
I1 Ni1 S1 C1 153.42(14) . . . . ?
S4 Ni2 S2 C1 65.29(14) . . . . ?
S4 Ni2 S2 C1 -119.50(14) 2 . . . ?
S2 Ni2 S2 C1 152.96(14) 2 . . . ?
Ni1 Ni2 S2 C1 -27.06(14) . . . . ?
I1 Ni2 S2 C1 152.94(14) 1_545 . . . ?
S1 Ni1 S3 C5 -121.23(15) 2 . . . ?
S1 Ni1 S3 C5 64.98(15) . . . . ?
Ni2 Ni1 S3 C5 -28.12(15) . . . . ?
I1 Ni1 S3 C5 151.88(15) . . . . ?
S2 Ni2 S4 C5 66.26(15) 2 . . . ?
S2 Ni2 S4 C5 -119.60(15) . . . . ?
Ni1 Ni2 S4 C5 -26.70(15) . . . . ?
I1 Ni2 S4 C5 153.30(15) 1_545 . . . ?
S7 Ni3 S5 C9 119.70(15) . . . . ?
S7 Ni3 S5 C9 -65.68(16) 2_556 . . . ?
Ni4 Ni3 S5 C9 27.04(15) . . . . ?
I2 Ni3 S5 C9 -152.96(15) . . . . ?
S8 Ni4 S6 C9 -64.67(16) . . . . ?
S8 Ni4 S6 C9 121.78(15) 2_556 . . . ?
Ni3 Ni4 S6 C9 28.54(15) . . . . ?
I2 Ni4 S6 C9 -151.46(15) 1_565 . . . ?
S5 Ni3 S7 C13 -64.63(16) . . . . ?
S5 Ni3 S7 C13 120.84(16) 2_556 . . . ?
Ni4 Ni3 S7 C13 28.08(16) . . . . ?
I2 Ni3 S7 C13 -151.92(16) . . . . ?
S6 Ni4 S8 C13 119.69(16) . . . . ?
S6 Ni4 S8 C13 -66.32(17) 2_556 . . . ?
Ni3 Ni4 S8 C13 26.70(16) . . . . ?
I2 Ni4 S8 C13 -153.30(16) 1_565 . . . ?
S15 Ni5 S9 C20 63.86(15) . . . . ?
S11 Ni5 S9 C20 -121.94(15) . . . . ?
Ni6 Ni5 S9 C20 -28.89(15) . . . . ?
I3 Ni5 S9 C20 148.87(15) . . . . ?
S12 Ni6 S10 C20 66.35(15) . . . . ?
S16 Ni6 S10 C20 -119.87(15) . . . . ?
Ni5 Ni6 S10 C20 -26.86(15) . . . . ?
I3 Ni6 S10 C20 151.23(15) 1_565 . . . ?
S9 Ni5 S11 C24 66.38(15) . . . . ?
S13 Ni5 S11 C24 -118.56(15) . . . . ?
Ni6 Ni5 S11 C24 -26.46(14) . . . . ?
I3 Ni5 S11 C24 153.01(14) . . . . ?
S14 Ni6 S12 C24 66.97(14) . . . . ?
S10 Ni6 S12 C24 -119.51(14) . . . . ?
Ni5 Ni6 S12 C24 -26.75(14) . . . . ?
I3 Ni6 S12 C24 152.17(14) 1_565 . . . ?
S15 Ni5 S13 C28 -121.79(15) . . . . ?
S11 Ni5 S13 C28 64.00(16) . . . . ?
Ni6 Ni5 S13 C28 -29.04(15) . . . . ?
I3 Ni5 S13 C28 153.19(15) . . . . ?
S12 Ni6 S14 C28 -118.24(15) . . . . ?
S16 Ni6 S14 C28 67.92(15) . . . . ?
Ni5 Ni6 S14 C28 -25.13(15) . . . . ?
I3 Ni6 S14 C28 156.79(15) 1_565 . . . ?
S9 Ni5 S15 C32 -119.99(17) . . . . ?
S13 Ni5 S15 C32 65.00(17) . . . . ?
Ni6 Ni5 S15 C32 -27.13(17) . . . . ?
I3 Ni5 S15 C32 153.40(17) . . . . ?
S14 Ni6 S16 C32 -120.83(17) . . . . ?
S10 Ni6 S16 C32 65.62(17) . . . . ?
Ni5 Ni6 S16 C32 -27.05(17) . . . . ?
I3 Ni6 S16 C32 154.04(16) 1_565 . . . ?
Ni1 S1 C1 C2 -169.0(3) . . . . ?
Ni1 S1 C1 S2 12.2(3) . . . . ?
Ni2 S2 C1 C2 -165.6(2) . . . . ?
Ni2 S2 C1 S1 13.2(3) . . . . ?
S1 C1 C2 C3 -58.8(5) . . . . ?
S2 C1 C2 C3 120.1(4) . . . . ?
C1 C2 C3 C4 -60.4(5) . . . . ?
Ni2 S4 C5 C6 -167.2(3) . . . . ?
Ni2 S4 C5 S3 11.3(3) . . . . ?
Ni1 S3 C5 C6 -166.9(3) . . . . ?
Ni1 S3 C5 S4 14.6(3) . . . . ?
S4 C5 C6 C7 108.4(4) . . . . ?
S3 C5 C6 C7 -70.3(5) . . . . ?
C5 C6 C7 C8 -63.6(5) . . . . ?
Ni3 S5 C9 C10 171.9(3) . . . . ?
Ni3 S5 C9 S6 -11.3(3) . . . . ?
Ni4 S6 C9 C10 162.0(3) . . . . ?
Ni4 S6 C9 S5 -14.8(3) . . . . ?
S5 C9 C10 C11 104.8(4) . . . . ?
S6 C9 C10 C11 -72.3(5) . . . . ?
C9 C10 C11 C12 -171.2(4) . . . . ?
Ni3 S7 C13 C14 173.5(7) . . . . ?
Ni3 S7 C13 C17 156.2(10) . . . . ?
Ni3 S7 C13 S8 -14.5(3) . . . . ?
Ni4 S8 C13 C14 160.1(7) . . . . ?
Ni4 S8 C13 C17 177.2(10) . . . . ?
Ni4 S8 C13 S7 -11.4(3) . . . . ?
C17 C13 C14 C15 -150(8) . . . . ?
S7 C13 C14 C15 89.0(16) . . . . ?
S8 C13 C14 C15 -83.4(14) . . . . ?
C13 C14 C15 C16 -168.9(12) . . . . ?
C14 C13 C17 C18 -2(5) . . . . ?
S7 C13 C17 C18 65(2) . . . . ?
S8 C13 C17 C18 -123.4(15) . . . . ?
C13 C17 C18 C19 57(2) . . . . ?
Ni5 S9 C20 C21 -162.9(3) . . . . ?
Ni5 S9 C20 S10 15.3(3) . . . . ?
Ni6 S10 C20 C21 -170.8(3) . . . . ?
Ni6 S10 C20 S9 11.0(3) . . . . ?
S9 C20 C21 C22 110.4(4) . . . . ?
S10 C20 C21 C22 -67.9(5) . . . . ?
C20 C21 C22 C23 -63.2(6) . . . . ?
Ni5 S11 C24 C25 -166.6(3) . . . . ?
Ni5 S11 C24 S12 12.3(3) . . . . ?
Ni6 S12 C24 C25 -168.2(3) . . . . ?
Ni6 S12 C24 S11 12.9(3) . . . . ?
S11 C24 C25 C26 78.8(4) . . . . ?
S12 C24 C25 C26 -100.1(4) . . . . ?
C24 C25 C26 C27 67.1(5) . . . . ?
Ni6 S14 C28 C29 -173.1(3) . . . . ?
Ni6 S14 C28 S13 8.4(3) . . . . ?
Ni5 S13 C28 C29 -161.2(3) . . . . ?
Ni5 S13 C28 S14 17.3(3) . . . . ?
S14 C28 C29 C30 -61.0(5) . . . . ?
S13 C28 C29 C30 117.6(4) . . . . ?
C28 C29 C30 C31 -174.1(5) . . . . ?
Ni5 S15 C32 C33 -167.8(4) . . . . ?
Ni5 S15 C32 S16 12.8(4) . . . . ?
Ni6 S16 C32 C33 -166.6(4) . . . . ?
Ni6 S16 C32 S15 12.9(4) . . . . ?
S15 C32 C33 C36 115.0(8) . . . . ?
S16 C32 C33 C36 -65.5(9) . . . . ?
S15 C32 C33 C34 115.0(6) . . . . ?
S16 C32 C33 C34 -65.5(7) . . . . ?
C36 C33 C34 C35 11.4(17) . . . . ?
C32 C33 C34 C35 -168.6(9) . . . . ?
C32 C33 C36 C37 -63.2(12) . . . . ?
C34 C33 C36 C37 -63(2) . . . . ?
