#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:32:08 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179065 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/27/4302719.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_4302719
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                 113.2810(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   37.0720(10)
_cell_length_b                   8.3550(10)
_cell_length_c                   17.9870(10)
_cell_measurement_reflns_used    21327
_cell_measurement_temperature    31(1)
_cell_measurement_theta_max      28.03
_cell_measurement_theta_min      1.61
_cell_volume                     5117.6(7)
_computing_cell_refinement       'SCALEPACK (Otwinoski & Minor,1997)'
_computing_data_collection       'DENZO (Otwinoski & Minor,1997)'
_computing_data_reduction        'teXsan Ver. 1.11 (MSC, 1985 & 1999)'
_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      31(1)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.780
_diffrn_measured_fraction_theta_max 0.780
_diffrn_measurement_device_type  'oscillation IP camera'
_diffrn_measurement_method       'phi-axis oscillation'
_diffrn_radiation_monochromator  'Si 311'
_diffrn_radiation_source         'SPring-8 8GeV synchrotron'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.5640(4)
_diffrn_reflns_av_R_equivalents  0.0195
_diffrn_reflns_av_sigmaI/netI    0.0257
_diffrn_reflns_limit_h_max       61
_diffrn_reflns_limit_h_min       -61
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            21327
_diffrn_reflns_theta_full        28.03
_diffrn_reflns_theta_max         28.03
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    1.652
_exptl_absorpt_correction_T_max  0.81108
_exptl_absorpt_correction_T_min  0.79301
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'PLATON-MULABS (A. L. Spek, 2003)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.872
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2888
_exptl_crystal_size_max          0.195
_exptl_crystal_size_mid          0.136
_exptl_crystal_size_min          0.114
_refine_diff_density_max         1.487
_refine_diff_density_min         -1.683
_refine_diff_density_rms         0.173
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.364(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     527
_refine_ls_number_reflns         15557
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0361
_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)+(0.0348P)²+50.9361P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1035
_refine_ls_wR_factor_ref         0.1036
_reflns_number_gt                15434
_reflns_number_total             15557
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900630a_si_006.cif
_cod_data_source_block           '[Ni2(n-PrCS2)4I]_31K'
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               4302719
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 0.69831(4) 0.0000 0.00427(6) Uani 1 2 d S . .
I2 I 0.0000 0.16745(4) 0.5000 0.00263(5) Uani 1 2 d S . .
I3 I 0.258761(6) 0.20972(3) 0.252905(12) 0.00367(5) Uani 1 1 d . . .
Ni1 Ni 0.0000 0.34897(9) 0.0000 0.00276(12) Uani 1 2 d S . .
Ni2 Ni 0.0000 0.04593(9) 0.0000 0.00238(12) Uani 1 2 d S . .
Ni3 Ni 0.0000 0.51657(9) 0.5000 0.00207(12) Uani 1 2 d S . .
Ni4 Ni 0.0000 0.81975(10) 0.5000 0.00251(12) Uani 1 2 d S . .
Ni5 Ni 0.259599(12) 0.55788(7) 0.25418(2) 0.00255(9) Uani 1 1 d . . .
Ni6 Ni 0.257410(12) 0.86069(7) 0.25203(2) 0.00292(10) Uani 1 1 d . . .
S1 S 0.01636(2) 0.36189(13) 0.13340(5) 0.00446(14) Uani 1 1 d . . .
S2 S -0.01663(2) 0.03177(12) 0.10603(4) 0.00411(13) Uani 1 1 d . . .
S3 S 0.06352(2) 0.36160(12) 0.02099(5) 0.00438(14) Uani 1 1 d . . .
S4 S 0.06276(2) 0.03269(12) 0.08391(5) 0.00422(13) Uani 1 1 d . . .
S5 S 0.05847(2) 0.50240(13) 0.49235(5) 0.00510(14) Uani 1 1 d . . .
S6 S 0.06559(2) 0.83215(13) 0.56031(5) 0.00611(14) Uani 1 1 d . . .
S7 S -0.02830(2) 0.50334(13) 0.36510(5) 0.00587(14) Uani 1 1 d . A .
S8 S 0.00396(3) 0.83408(13) 0.38015(5) 0.00636(15) Uani 1 1 d . A .
S9 S 0.27107(2) 0.54380(12) 0.14168(5) 0.00427(13) Uani 1 1 d . . .
S10 S 0.23524(2) 0.86837(13) 0.11732(5) 0.00463(14) Uani 1 1 d . . .
S11 S 0.32408(2) 0.55002(12) 0.32816(5) 0.00436(14) Uani 1 1 d . . .
S12 S 0.31931(2) 0.88119(13) 0.26278(5) 0.00446(13) Uani 1 1 d . . .
S13 S 0.24847(2) 0.54654(13) 0.36720(5) 0.00503(14) Uani 1 1 d . . .
S14 S 0.27881(2) 0.88118(13) 0.38595(5) 0.00450(13) Uani 1 1 d . . .
S15 S 0.19554(2) 0.53634(13) 0.17991(5) 0.00487(14) Uani 1 1 d . . .
S16 S 0.19531(2) 0.86603(13) 0.24157(5) 0.00523(14) Uani 1 1 d . . .
C1 C -0.00011(9) 0.1968(5) 0.16273(18) 0.0043(5) Uani 1 1 d . . .
C2 C 0.00033(10) 0.1933(5) 0.2471(2) 0.0073(6) Uani 1 1 d . . .
H2A H -0.0113 0.0913 0.2549 0.009 Uiso 1 1 calc R . .
H2B H -0.0162 0.2817 0.2527 0.009 Uiso 1 1 calc R . .
C3 C 0.04204(11) 0.2099(6) 0.3138(2) 0.0118(7) Uani 1 1 d . . .
H3A H 0.0531 0.3147 0.3081 0.014 Uiso 1 1 calc R . .
H3B H 0.0404 0.2076 0.3674 0.014 Uiso 1 1 calc R . .
C4 C 0.06965(12) 0.0770(7) 0.3103(2) 0.0161(9) Uani 1 1 d . . .
H4A H 0.0576 -0.0274 0.3106 0.024 Uiso 1 1 calc R . .
H4B H 0.0946 0.0851 0.3574 0.024 Uiso 1 1 calc R . .
H4C H 0.0743 0.0879 0.2606 0.024 Uiso 1 1 calc R . .
C5 C 0.08568(9) 0.1969(5) 0.07292(17) 0.0045(5) Uani 1 1 d . . .
C6 C 0.13006(9) 0.1975(5) 0.1121(2) 0.0071(6) Uani 1 1 d . . .
H6A H 0.1391 0.1043 0.1488 0.009 Uiso 1 1 calc R . .
H6B H 0.1390 0.2956 0.1451 0.009 Uiso 1 1 calc R . .
C7 C 0.14890(10) 0.1908(6) 0.0494(2) 0.0089(6) Uani 1 1 d . . .
H7A H 0.1400 0.2845 0.0131 0.011 Uiso 1 1 calc R . .
H7B H 0.1778 0.1983 0.0782 0.011 Uiso 1 1 calc R . .
C8 C 0.13879(11) 0.0376(6) -0.0018(2) 0.0107(7) Uani 1 1 d . . .
H8A H 0.1467 -0.0560 0.0338 0.016 Uiso 1 1 calc R . .
H8B H 0.1528 0.0373 -0.0380 0.016 Uiso 1 1 calc R . .
H8C H 0.1104 0.0337 -0.0341 0.016 Uiso 1 1 calc R . .
C9 C 0.08393(9) 0.6684(5) 0.53303(19) 0.0054(5) Uani 1 1 d . . .
C10 C 0.12657(9) 0.6715(5) 0.5438(2) 0.0090(6) Uani 1 1 d . . .
H10A H 0.1353 0.5617 0.5385 0.011 Uiso 1 1 calc R . .
H10B H 0.1431 0.7115 0.5986 0.011 Uiso 1 1 calc R . .
C11 C 0.13158(10) 0.7815(5) 0.4792(2) 0.0086(6) Uani 1 1 d . . .
H11A H 0.1118 0.7528 0.4250 0.010 Uiso 1 1 calc R . .
H11B H 0.1270 0.8941 0.4903 0.010 Uiso 1 1 calc R . .
C12 C 0.17261(11) 0.7655(6) 0.4794(2) 0.0113(7) Uani 1 1 d . . .
H12A H 0.1923 0.7890 0.5336 0.017 Uiso 1 1 calc R . .
H12B H 0.1755 0.8411 0.4405 0.017 Uiso 1 1 calc R . .
H12C H 0.1764 0.6561 0.4641 0.017 Uiso 1 1 calc R . .
C13 C -0.01558(12) 0.6685(6) 0.3272(2) 0.0107(6) Uani 1 1 d . . .
C14 C -0.0298(3) 0.6645(10) 0.2352(4) 0.0076(13) Uani 0.570(15) 1 d P A 1
H14A H -0.0288 0.5525 0.2183 0.009 Uiso 0.570(15) 1 calc PR A 1
H14B H -0.0113 0.7275 0.2196 0.009 Uiso 0.570(15) 1 calc PR A 1
C15 C -0.0714(2) 0.7292(11) 0.1882(4) 0.0083(13) Uani 0.570(15) 1 d P A 1
H15A H -0.0898 0.6805 0.2096 0.010 Uiso 0.570(15) 1 calc PR A 1
H15B H -0.0717 0.8466 0.1955 0.010 Uiso 0.570(15) 1 calc PR A 1
C16 C -0.08480(18) 0.6899(10) 0.0985(3) 0.0095(14) Uani 0.570(15) 1 d P A 1
H16A H -0.0684 0.7480 0.0761 0.014 Uiso 0.570(15) 1 calc PR A 1
H16B H -0.1123 0.7221 0.0698 0.014 Uiso 0.570(15) 1 calc PR A 1
H16C H -0.0823 0.5746 0.0918 0.014 Uiso 0.570(15) 1 calc PR A 1
C17 C -0.0131(4) 0.6711(14) 0.2434(5) 0.0089(18) Uani 0.430(15) 1 d P A 2
H17A H 0.0043 0.5844 0.2398 0.011 Uiso 0.430(15) 1 calc PR A 2
H17B H -0.0023 0.7748 0.2349 0.011 Uiso 0.430(15) 1 calc PR A 2
C18 C -0.0554(3) 0.6469(14) 0.1784(5) 0.011(2) Uani 0.430(15) 1 d P A 2
H18A H -0.0549 0.6527 0.1238 0.013 Uiso 0.430(15) 1 calc PR A 2
H18B H -0.0649 0.5391 0.1848 0.013 Uiso 0.430(15) 1 calc PR A 2
C19 C -0.0838(4) 0.7732(18) 0.1851(6) 0.013(2) Uani 0.430(15) 1 d P A 2
H19A H -0.0927 0.7421 0.2277 0.019 Uiso 0.430(15) 1 calc PR A 2
H19B H -0.1065 0.7814 0.1334 0.019 Uiso 0.430(15) 1 calc PR A 2
H19C H -0.0705 0.8769 0.1986 0.019 Uiso 0.430(15) 1 calc PR A 2
C20 C 0.25025(9) 0.7030(5) 0.08410(19) 0.0052(5) Uani 1 1 d . . .
C21 C 0.24419(10) 0.6968(5) -0.0042(2) 0.0072(6) Uani 1 1 d . . .
H21A H 0.2580 0.6019 -0.0130 0.009 Uiso 1 1 calc R . .
H21B H 0.2562 0.7931 -0.0171 0.009 Uiso 1 1 calc R . .
C22 C 0.20059(10) 0.6887(6) -0.0625(2) 0.0086(6) Uani 1 1 d . . .
H22A H 0.1868 0.7830 -0.0531 0.010 Uiso 1 1 calc R . .
H22B H 0.1988 0.6949 -0.1188 0.010 Uiso 1 1 calc R . .
C23 C 0.17971(12) 0.5377(6) -0.0535(2) 0.0132(7) Uani 1 1 d . . .
H23A H 0.1927 0.4436 -0.0642 0.020 Uiso 1 1 calc R . .
H23B H 0.1523 0.5405 -0.0922 0.020 Uiso 1 1 calc R . .
H23C H 0.1807 0.5317 0.0017 0.020 Uiso 1 1 calc R . .
C24 C 0.34410(9) 0.7175(5) 0.30983(18) 0.0044(5) Uani 1 1 d . . .
C25 C 0.38810(10) 0.7217(5) 0.33900(18) 0.0060(5) Uani 1 1 d . . .
H25A H 0.3998 0.6692 0.3926 0.007 Uiso 1 1 calc R . .
H25B H 0.3970 0.8345 0.3457 0.007 Uiso 1 1 calc R . .
C26 C 0.40317(10) 0.6370(6) 0.2802(2) 0.0102(7) Uani 1 1 d . . .
H26A H 0.4321 0.6274 0.3066 0.012 Uiso 1 1 calc R . .
H26B H 0.3921 0.5274 0.2693 0.012 Uiso 1 1 calc R . .
C27 C 0.39232(12) 0.7245(7) 0.2001(2) 0.0147(8) Uani 1 1 d . . .
H27A H 0.3639 0.7180 0.1692 0.022 Uiso 1 1 calc R . .
H27B H 0.4059 0.6750 0.1691 0.022 Uiso 1 1 calc R . .
H27C H 0.4002 0.8371 0.2105 0.022 Uiso 1 1 calc R . .
C28 C 0.26702(9) 0.7123(5) 0.42167(19) 0.0056(5) Uani 1 1 d . . .
C29 C 0.27471(10) 0.7073(5) 0.51053(19) 0.0062(6) Uani 1 1 d . . .
H29A H 0.2654 0.6040 0.5232 0.007 Uiso 1 1 calc R . .
H29B H 0.2598 0.7941 0.5230 0.007 Uiso 1 1 calc R . .
C30 C 0.31881(10) 0.7268(6) 0.5637(2) 0.0089(6) Uani 1 1 d . . .
H30A H 0.3341 0.6511 0.5452 0.011 Uiso 1 1 calc R . .
H30B H 0.3272 0.8368 0.5576 0.011 Uiso 1 1 calc R . .
C31 C 0.32728(11) 0.6954(6) 0.6521(2) 0.0120(7) Uani 1 1 d . . .
H31A H 0.3135 0.7748 0.6714 0.018 Uiso 1 1 calc R . .
H31B H 0.3556 0.7034 0.6841 0.018 Uiso 1 1 calc R . .
H31C H 0.3182 0.5879 0.6580 0.018 Uiso 1 1 calc R . .
C32 C 0.17264(9) 0.6991(5) 0.1932(2) 0.0063(5) Uani 1 1 d . . .
C33 C 0.12809(9) 0.6948(5) 0.1570(2) 0.0081(6) Uani 1 1 d . . .
H33A H 0.1192 0.5937 0.1266 0.010 Uiso 1 1 calc R . .
H33B H 0.1181 0.7843 0.1182 0.010 Uiso 1 1 calc R . .
C34 C 0.11005(11) 0.7075(6) 0.2214(2) 0.0114(7) Uani 1 1 d . . .
H34A H 0.1205 0.8041 0.2549 0.014 Uiso 1 1 calc R . .
H34B H 0.0812 0.7194 0.1937 0.014 Uiso 1 1 calc R . .
C35 C 0.11936(13) 0.5609(6) 0.2758(3) 0.0151(8) Uani 1 1 d . . .
H35A H 0.1099 0.4647 0.2426 0.023 Uiso 1 1 calc R . .
H35B H 0.1064 0.5704 0.3136 0.023 Uiso 1 1 calc R . .
H35C H 0.1478 0.5532 0.3062 0.023 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0003 0.0009 http://www.iamp.tohoku.ac.jp/database/scm/AXS/index.html
H H 0.0000 0.0000 http://www.iamp.tohoku.ac.jp/database/scm/AXS/index.html
I I -1.1416 1.1889 http://www.iamp.tohoku.ac.jp/database/scm/AXS/index.html
Ni Ni 0.2610 0.7247 http://www.iamp.tohoku.ac.jp/database/scm/AXS/index.html
S S 0.0688 0.0765 http://www.iamp.tohoku.ac.jp/database/scm/AXS/index.html
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 179.549(14) . 1_545 ?
S1 Ni1 S1 174.46(7) 2 . ?
S1 Ni1 S3 89.99(3) 2 . ?
S1 Ni1 S3 89.75(3) . . ?
S1 Ni1 S3 89.74(3) 2 2 ?
S1 Ni1 S3 89.99(3) . 2 ?
S3 Ni1 S3 174.59(7) . 2 ?
S1 Ni1 Ni2 92.77(3) 2 . ?
S1 Ni1 Ni2 92.77(3) . . ?
S3 Ni1 Ni2 92.71(3) . . ?
S3 Ni1 Ni2 92.71(3) 2 . ?
S1 Ni1 I1 87.23(3) 2 . ?
S1 Ni1 I1 87.23(3) . . ?
S3 Ni1 I1 87.29(3) . . ?
S3 Ni1 I1 87.29(3) 2 . ?
Ni2 Ni1 I1 180.0 . . ?
S4 Ni2 S4 174.29(7) . 2 ?
S4 Ni2 S2 90.52(3) . 2 ?
S4 Ni2 S2 89.17(3) 2 2 ?
S4 Ni2 S2 89.17(3) . . ?
S4 Ni2 S2 90.52(3) 2 . ?
S2 Ni2 S2 173.91(7) 2 . ?
S4 Ni2 Ni1 92.86(3) . . ?
S4 Ni2 Ni1 92.86(3) 2 . ?
S2 Ni2 Ni1 93.05(3) 2 . ?
S2 Ni2 Ni1 93.04(3) . . ?
S4 Ni2 I1 87.14(3) . 1_545 ?
S4 Ni2 I1 87.14(3) 2 1_545 ?
S2 Ni2 I1 86.96(3) 2 1_545 ?
S2 Ni2 I1 86.95(3) . 1_545 ?
Ni1 Ni2 I1 180.0 . 1_545 ?
S5 Ni3 S5 173.91(7) . 2_556 ?
S5 Ni3 S7 88.91(3) . . ?
S5 Ni3 S7 90.79(3) 2_556 . ?
S5 Ni3 S7 90.79(3) . 2_556 ?
S5 Ni3 S7 88.91(3) 2_556 2_556 ?
S7 Ni3 S7 174.33(7) . 2_556 ?
S5 Ni3 Ni4 93.05(4) . . ?
S5 Ni3 Ni4 93.05(4) 2_556 . ?
S7 Ni3 Ni4 92.84(4) . . ?
S7 Ni3 Ni4 92.84(4) 2_556 . ?
S5 Ni3 I2 86.95(4) . . ?
S5 Ni3 I2 86.95(4) 2_556 . ?
S7 Ni3 I2 87.16(4) . . ?
S7 Ni3 I2 87.16(4) 2_556 . ?
Ni4 Ni3 I2 180.0 . . ?
S8 Ni4 S8 173.82(7) . 2_556 ?
S8 Ni4 S6 90.17(3) . 2_556 ?
S8 Ni4 S6 89.54(3) 2_556 2_556 ?
S8 Ni4 S6 89.54(3) . . ?
S8 Ni4 S6 90.17(3) 2_556 . ?
S6 Ni4 S6 174.69(7) 2_556 . ?
S8 Ni4 Ni3 93.09(4) . . ?
S8 Ni4 Ni3 93.09(4) 2_556 . ?
S6 Ni4 Ni3 92.65(4) 2_556 . ?
S6 Ni4 Ni3 92.65(4) . . ?
S8 Ni4 I2 86.91(4) . 1_565 ?
S8 Ni4 I2 86.91(4) 2_556 1_565 ?
S6 Ni4 I2 87.35(4) 2_556 1_565 ?
S6 Ni4 I2 87.35(4) . 1_565 ?
Ni3 Ni4 I2 180.0 . 1_565 ?
S15 Ni5 S9 89.54(3) . . ?
S15 Ni5 S11 173.66(5) . . ?
S9 Ni5 S11 89.77(3) . . ?
S15 Ni5 S13 90.33(3) . . ?
S9 Ni5 S13 174.53(5) . . ?
S11 Ni5 S13 89.75(3) . . ?
S15 Ni5 Ni6 92.95(3) . . ?
S9 Ni5 Ni6 93.17(3) . . ?
S11 Ni5 Ni6 93.37(3) . . ?
S13 Ni5 Ni6 92.29(4) . . ?
S15 Ni5 I3 84.77(3) . . ?
S9 Ni5 I3 86.87(3) . . ?
S11 Ni5 I3 88.90(3) . . ?
S13 Ni5 I3 87.68(3) . . ?
Ni6 Ni5 I3 177.72(2) . . ?
S14 Ni6 S10 173.91(5) . . ?
S14 Ni6 S12 89.20(3) . . ?
S10 Ni6 S12 90.96(3) . . ?
S14 Ni6 S16 90.24(3) . . ?
S10 Ni6 S16 89.02(3) . . ?
S12 Ni6 S16 174.45(5) . . ?
S14 Ni6 Ni5 93.72(3) . . ?
S10 Ni6 Ni5 92.36(4) . . ?
S12 Ni6 Ni5 92.85(3) . . ?
S16 Ni6 Ni5 92.69(3) . . ?
S14 Ni6 I3 85.37(3) . 1_565 ?
S10 Ni6 I3 88.58(3) . 1_565 ?
S12 Ni6 I3 84.72(3) . 1_565 ?
S16 Ni6 I3 89.74(3) . 1_565 ?
Ni5 Ni6 I3 177.41(2) . 1_565 ?
C1 S1 Ni1 108.69(11) . . ?
C1 S2 Ni2 108.57(12) . . ?
C5 S3 Ni1 107.79(11) . . ?
C5 S4 Ni2 108.96(12) . . ?
C9 S5 Ni3 108.84(12) . . ?
C9 S6 Ni4 107.89(12) . . ?
C13 S7 Ni3 108.18(13) . . ?
C13 S8 Ni4 109.13(14) . . ?
C20 S9 Ni5 108.22(12) . . ?
C20 S10 Ni6 109.27(12) . . ?
C24 S11 Ni5 108.14(12) . . ?
C24 S12 Ni6 108.69(12) . . ?
C28 S13 Ni5 108.43(12) . . ?
C28 S14 Ni6 108.33(12) . . ?
C32 S15 Ni5 109.31(13) . . ?
C32 S16 Ni6 108.33(12) . . ?
C2 C1 S1 118.1(3) . . ?
C2 C1 S2 116.8(3) . . ?
S1 C1 S2 125.10(18) . . ?
C1 C2 C3 112.9(3) . . ?
C1 C2 H2A 109.0 . . ?
C3 C2 H2A 109.0 . . ?
C1 C2 H2B 109.0 . . ?
C3 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
C4 C3 C2 112.6(4) . . ?
C4 C3 H3A 109.1 . . ?
C2 C3 H3A 109.1 . . ?
C4 C3 H3B 109.1 . . ?
C2 C3 H3B 109.1 . . ?
H3A C3 H3B 107.8 . . ?
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 117.4(3) . . ?
C6 C5 S3 117.3(3) . . ?
S4 C5 S3 125.39(18) . . ?
C5 C6 C7 112.5(3) . . ?
C5 C6 H6A 109.1 . . ?
C7 C6 H6A 109.1 . . ?
C5 C6 H6B 109.1 . . ?
C7 C6 H6B 109.1 . . ?
H6A C6 H6B 107.8 . . ?
C8 C7 C6 113.3(3) . . ?
C8 C7 H7A 108.9 . . ?
C6 C7 H7A 108.9 . . ?
C8 C7 H7B 108.9 . . ?
C6 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?
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 116.7(3) . . ?
C10 C9 S6 118.0(3) . . ?
S5 C9 S6 125.26(19) . . ?
C9 C10 C11 110.0(3) . . ?
C9 C10 H10A 109.7 . . ?
C11 C10 H10A 109.7 . . ?
C9 C10 H10B 109.7 . . ?
C11 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?
C12 C11 C10 111.2(3) . . ?
C12 C11 H11A 109.4 . . ?
C10 C11 H11A 109.4 . . ?
C12 C11 H11B 109.4 . . ?
C10 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
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 S8 121.4(4) . . ?
C17 C13 S8 111.3(5) . . ?
C14 C13 S7 112.8(4) . . ?
C17 C13 S7 122.6(5) . . ?
S8 C13 S7 125.0(2) . . ?
C13 C14 C15 115.5(6) . . ?
C13 C14 H14A 108.4 . . ?
C15 C14 H14A 108.4 . . ?
C13 C14 H14B 108.4 . . ?
C15 C14 H14B 108.4 . . ?
H14A C14 H14B 107.5 . . ?
C16 C15 C14 110.0(7) . . ?
C16 C15 H15A 109.7 . . ?
C14 C15 H15A 109.7 . . ?
C16 C15 H15B 109.7 . . ?
C14 C15 H15B 109.7 . . ?
H15A C15 H15B 108.2 . . ?
C13 C17 C18 107.5(9) . . ?
C13 C17 H17A 110.2 . . ?
C18 C17 H17A 110.2 . . ?
C13 C17 H17B 110.2 . . ?
C18 C17 H17B 110.2 . . ?
H17A C17 H17B 108.5 . . ?
C19 C18 C17 111.8(8) . . ?
C19 C18 H18A 109.3 . . ?
C17 C18 H18A 109.3 . . ?
C19 C18 H18B 109.3 . . ?
C17 C18 H18B 109.3 . . ?
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 117.6(3) . . ?
C21 C20 S10 117.8(3) . . ?
S9 C20 S10 124.61(19) . . ?
C20 C21 C22 113.4(3) . . ?
C20 C21 H21A 108.9 . . ?
C22 C21 H21A 108.9 . . ?
C20 C21 H21B 108.9 . . ?
C22 C21 H21B 108.9 . . ?
H21A C21 H21B 107.7 . . ?
C23 C22 C21 113.9(3) . . ?
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 117.0(3) . . ?
C25 C24 S12 117.4(3) . . ?
S11 C24 S12 125.64(19) . . ?
C24 C25 C26 112.7(3) . . ?
C24 C25 H25A 109.1 . . ?
C26 C25 H25A 109.1 . . ?
C24 C25 H25B 109.1 . . ?
C26 C25 H25B 109.1 . . ?
H25A C25 H25B 107.8 . . ?
C27 C26 C25 113.3(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 117.4(3) . . ?
C29 C28 S13 117.2(3) . . ?
S14 C28 S13 125.36(19) . . ?
C28 C29 C30 111.3(3) . . ?
C28 C29 H29A 109.4 . . ?
C30 C29 H29A 109.4 . . ?
C28 C29 H29B 109.4 . . ?
C30 C29 H29B 109.4 . . ?
H29A C29 H29B 108.0 . . ?
C31 C30 C29 111.2(3) . . ?
C31 C30 H30A 109.4 . . ?
C29 C30 H30A 109.4 . . ?
C31 C30 H30B 109.4 . . ?
C29 C30 H30B 109.4 . . ?
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 116.6(3) . . ?
C33 C32 S16 118.5(3) . . ?
S15 C32 S16 124.8(2) . . ?
C32 C33 C34 113.3(3) . . ?
C32 C33 H33A 108.9 . . ?
C34 C33 H33A 108.9 . . ?
C32 C33 H33B 108.9 . . ?
C34 C33 H33B 108.9 . . ?
H33A C33 H33B 107.7 . . ?
C35 C34 C33 111.7(4) . . ?
C35 C34 H34A 109.3 . . ?
C33 C34 H34A 109.3 . . ?
C35 C34 H34B 109.3 . . ?
C33 C34 H34B 109.3 . . ?
H34A C34 H34B 107.9 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
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 2.9043(9) 1_565 ?
I1 Ni1 2.9188(9) . ?
I2 Ni4 2.9050(9) 1_545 ?
I2 Ni3 2.9169(9) . ?
I3 Ni5 2.9090(7) . ?
I3 Ni6 2.9165(7) 1_545 ?
Ni1 S1 2.2330(8) 2 ?
Ni1 S1 2.2330(8) . ?
Ni1 S3 2.2353(8) . ?
Ni1 S3 2.2353(8) 2 ?
Ni1 Ni2 2.5319(11) . ?
Ni2 S4 2.2198(8) . ?
Ni2 S4 2.2198(8) 2 ?
Ni2 S2 2.2271(7) 2 ?
Ni2 S2 2.2272(7) . ?
Ni2 I1 2.9044(9) 1_545 ?
Ni3 S5 2.2287(8) . ?
Ni3 S5 2.2288(8) 2_556 ?
Ni3 S7 2.2335(8) . ?
Ni3 S7 2.2335(8) 2_556 ?
Ni3 Ni4 2.5330(12) . ?
Ni4 S8 2.2211(8) . ?
Ni4 S8 2.2212(8) 2_556 ?
Ni4 S6 2.2394(8) 2_556 ?
Ni4 S6 2.2395(8) . ?
Ni4 I2 2.9051(9) 1_565 ?
Ni5 S15 2.2246(9) . ?
Ni5 S9 2.2293(9) . ?
Ni5 S11 2.2303(9) . ?
Ni5 S13 2.2304(9) . ?
Ni5 Ni6 2.5311(9) . ?
Ni6 S14 2.2249(8) . ?
Ni6 S10 2.2309(9) . ?
Ni6 S12 2.2321(9) . ?
Ni6 S16 2.2350(9) . ?
Ni6 I3 2.9165(7) 1_565 ?
S1 C1 1.676(4) . ?
S2 C1 1.680(4) . ?
S3 C5 1.684(4) . ?
S4 C5 1.666(4) . ?
S5 C9 1.674(4) . ?
S6 C9 1.685(4) . ?
S7 C13 1.687(5) . ?
S8 C13 1.673(5) . ?
S9 C20 1.675(4) . ?
S10 C20 1.685(4) . ?
S11 C24 1.677(4) . ?
S12 C24 1.678(4) . ?
S13 C28 1.679(4) . ?
S14 C28 1.678(4) . ?
S15 C32 1.670(4) . ?
S16 C32 1.682(4) . ?
C1 C2 1.512(4) . ?
C2 C3 1.544(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.528(7) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.512(4) . ?
C6 C7 1.543(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.534(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.515(5) . ?
C10 C11 1.549(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.526(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.526(7) . ?
C13 C17 1.547(10) . ?
C14 C15 1.535(14) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.526(9) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.555(15) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.530(19) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.514(5) . ?
C21 C22 1.542(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.522(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.504(5) . ?
C25 C26 1.549(5) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.521(6) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.509(4) . ?
C29 C30 1.542(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.518(5) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.518(5) . ?
C33 C34 1.553(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.520(7) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
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 119.89(3) 2 . . . ?
S1 Ni1 Ni2 S4 -60.11(3) . . . . ?
S3 Ni1 Ni2 S4 29.77(3) . . . . ?
S3 Ni1 Ni2 S4 -150.23(3) 2 . . . ?
S1 Ni1 Ni2 S4 -60.11(3) 2 . . 2 ?
S1 Ni1 Ni2 S4 119.89(3) . . . 2 ?
S3 Ni1 Ni2 S4 -150.23(3) . . . 2 ?
S3 Ni1 Ni2 S4 29.77(3) 2 . . 2 ?
S1 Ni1 Ni2 S2 29.22(3) 2 . . 2 ?
S1 Ni1 Ni2 S2 -150.78(3) . . . 2 ?
S3 Ni1 Ni2 S2 -60.91(3) . . . 2 ?
S3 Ni1 Ni2 S2 119.09(3) 2 . . 2 ?
S1 Ni1 Ni2 S2 -150.78(3) 2 . . . ?
S1 Ni1 Ni2 S2 29.22(3) . . . . ?
S3 Ni1 Ni2 S2 119.09(3) . . . . ?
S3 Ni1 Ni2 S2 -60.91(3) 2 . . . ?
S5 Ni3 Ni4 S8 59.98(3) . . . . ?
S5 Ni3 Ni4 S8 -120.02(3) 2_556 . . . ?
S7 Ni3 Ni4 S8 -29.08(3) . . . . ?
S7 Ni3 Ni4 S8 150.92(3) 2_556 . . . ?
I2 Ni3 Ni4 S8 -117(100) . . . . ?
S5 Ni3 Ni4 S8 -120.02(3) . . . 2_556 ?
S5 Ni3 Ni4 S8 59.98(3) 2_556 . . 2_556 ?
S7 Ni3 Ni4 S8 150.92(3) . . . 2_556 ?
S7 Ni3 Ni4 S8 -29.08(3) 2_556 . . 2_556 ?
S5 Ni3 Ni4 S6 150.29(3) . . . 2_556 ?
S5 Ni3 Ni4 S6 -29.71(3) 2_556 . . 2_556 ?
S7 Ni3 Ni4 S6 61.24(3) . . . 2_556 ?
S7 Ni3 Ni4 S6 -118.76(3) 2_556 . . 2_556 ?
S5 Ni3 Ni4 S6 -29.71(3) . . . . ?
S5 Ni3 Ni4 S6 150.29(3) 2_556 . . . ?
S7 Ni3 Ni4 S6 -118.76(3) . . . . ?
S7 Ni3 Ni4 S6 61.24(3) 2_556 . . . ?
S15 Ni5 Ni6 S14 119.59(3) . . . . ?
S9 Ni5 Ni6 S14 -150.70(3) . . . . ?
S11 Ni5 Ni6 S14 -60.74(3) . . . . ?
S13 Ni5 Ni6 S14 29.15(3) . . . . ?
S15 Ni5 Ni6 S10 -59.95(3) . . . . ?
S9 Ni5 Ni6 S10 29.75(3) . . . . ?
S11 Ni5 Ni6 S10 119.71(3) . . . . ?
S13 Ni5 Ni6 S10 -150.40(3) . . . . ?
S15 Ni5 Ni6 S12 -151.03(3) . . . . ?
S9 Ni5 Ni6 S12 -61.32(3) . . . . ?
S11 Ni5 Ni6 S12 28.64(3) . . . . ?
S13 Ni5 Ni6 S12 118.52(3) . . . . ?
S15 Ni5 Ni6 S16 29.17(3) . . . . ?
S9 Ni5 Ni6 S16 118.88(3) . . . . ?
S11 Ni5 Ni6 S16 -151.16(3) . . . . ?
S13 Ni5 Ni6 S16 -61.27(3) . . . . ?
S3 Ni1 S1 C1 -120.29(13) . . . . ?
S3 Ni1 S1 C1 65.12(13) 2 . . . ?
Ni2 Ni1 S1 C1 -27.59(13) . . . . ?
I1 Ni1 S1 C1 152.41(13) . . . . ?
S4 Ni2 S2 C1 65.05(13) . . . . ?
S4 Ni2 S2 C1 -120.66(13) 2 . . . ?
Ni1 Ni2 S2 C1 -27.77(13) . . . . ?
I1 Ni2 S2 C1 152.23(13) 1_545 . . . ?
S1 Ni1 S3 C5 -121.78(13) 2 . . . ?
S1 Ni1 S3 C5 63.76(13) . . . . ?
Ni2 Ni1 S3 C5 -29.00(12) . . . . ?
I1 Ni1 S3 C5 151.00(12) . . . . ?
S2 Ni2 S4 C5 65.81(13) 2 . . . ?
S2 Ni2 S4 C5 -120.28(13) . . . . ?
Ni1 Ni2 S4 C5 -27.27(12) . . . . ?
I1 Ni2 S4 C5 152.73(12) 1_545 . . . ?
S7 Ni3 S5 C9 119.33(13) . . . . ?
S7 Ni3 S5 C9 -66.34(13) 2_556 . . . ?
Ni4 Ni3 S5 C9 26.54(12) . . . . ?
I2 Ni3 S5 C9 -153.46(12) . . . . ?
S8 Ni4 S6 C9 -63.44(13) . . . . ?
S8 Ni4 S6 C9 122.74(13) 2_556 . . . ?
Ni3 Ni4 S6 C9 29.64(12) . . . . ?
I2 Ni4 S6 C9 -150.37(12) 1_565 . . . ?
S5 Ni3 S7 C13 -64.47(16) . . . . ?
S5 Ni3 S7 C13 121.61(16) 2_556 . . . ?
Ni4 Ni3 S7 C13 28.52(16) . . . . ?
I2 Ni3 S7 C13 -151.48(16) . . . . ?
S6 Ni4 S8 C13 -66.19(17) 2_556 . . . ?
S6 Ni4 S8 C13 119.11(17) . . . . ?
Ni3 Ni4 S8 C13 26.48(16) . . . . ?
I2 Ni4 S8 C13 -153.52(16) 1_565 . . . ?
S15 Ni5 S9 C20 63.33(13) . . . . ?
S11 Ni5 S9 C20 -122.97(13) . . . . ?
Ni6 Ni5 S9 C20 -29.60(13) . . . . ?
I3 Ni5 S9 C20 148.12(13) . . . . ?
S12 Ni6 S10 C20 65.98(13) . . . . ?
S16 Ni6 S10 C20 -119.57(13) . . . . ?
Ni5 Ni6 S10 C20 -26.91(13) . . . . ?
I3 Ni6 S10 C20 150.67(13) 1_565 . . . ?
S9 Ni5 S11 C24 65.69(12) . . . . ?
S13 Ni5 S11 C24 -119.76(12) . . . . ?
Ni6 Ni5 S11 C24 -27.48(12) . . . . ?
I3 Ni5 S11 C24 152.56(12) . . . . ?
S14 Ni6 S12 C24 67.09(12) . . . . ?
S10 Ni6 S12 C24 -119.00(12) . . . . ?
Ni5 Ni6 S12 C24 -26.59(12) . . . . ?
I3 Ni6 S12 C24 152.51(12) 1_565 . . . ?
S15 Ni5 S13 C28 -122.46(13) . . . . ?
S11 Ni5 S13 C28 63.87(14) . . . . ?
Ni6 Ni5 S13 C28 -29.50(13) . . . . ?
I3 Ni5 S13 C28 152.78(13) . . . . ?
S12 Ni6 S14 C28 -118.30(13) . . . . ?
S16 Ni6 S14 C28 67.21(13) . . . . ?
Ni5 Ni6 S14 C28 -25.50(13) . . . . ?
I3 Ni6 S14 C28 156.93(13) 1_565 . . . ?
S9 Ni5 S15 C32 -119.59(14) . . . . ?
S13 Ni5 S15 C32 65.88(14) . . . . ?
Ni6 Ni5 S15 C32 -26.43(13) . . . . ?
I3 Ni5 S15 C32 153.52(13) . . . . ?
S14 Ni6 S16 C32 -122.75(13) . . . . ?
S10 Ni6 S16 C32 63.29(13) . . . . ?
Ni5 Ni6 S16 C32 -29.02(13) . . . . ?
I3 Ni6 S16 C32 151.88(13) 1_565 . . . ?
Ni1 S1 C1 C2 -168.1(2) . . . . ?
Ni1 S1 C1 S2 12.9(3) . . . . ?
Ni2 S2 C1 C2 -165.8(2) . . . . ?
Ni2 S2 C1 S1 13.2(3) . . . . ?
S1 C1 C2 C3 -61.4(4) . . . . ?
S2 C1 C2 C3 117.7(3) . . . . ?
C1 C2 C3 C4 -59.2(5) . . . . ?
Ni2 S4 C5 C6 -168.2(2) . . . . ?
Ni2 S4 C5 S3 11.2(3) . . . . ?
Ni1 S3 C5 C6 -165.3(2) . . . . ?
Ni1 S3 C5 S4 15.4(3) . . . . ?
S4 C5 C6 C7 109.9(3) . . . . ?
S3 C5 C6 C7 -69.4(4) . . . . ?
C5 C6 C7 C8 -62.2(4) . . . . ?
Ni3 S5 C9 C10 172.0(2) . . . . ?
Ni3 S5 C9 S6 -9.7(3) . . . . ?
Ni4 S6 C9 C10 161.5(2) . . . . ?
Ni4 S6 C9 S5 -16.8(3) . . . . ?
S5 C9 C10 C11 105.4(4) . . . . ?
S6 C9 C10 C11 -73.0(4) . . . . ?
C9 C10 C11 C12 -170.5(3) . . . . ?
Ni4 S8 C13 C14 159.2(5) . . . . ?
Ni4 S8 C13 C17 -179.2(6) . . . . ?
Ni4 S8 C13 S7 -10.6(3) . . . . ?
Ni3 S7 C13 C14 174.1(4) . . . . ?
Ni3 S7 C13 C17 152.0(7) . . . . ?
Ni3 S7 C13 S8 -15.4(3) . . . . ?
C17 C13 C14 C15 -151.1(18) . . . . ?
S8 C13 C14 C15 -83.5(8) . . . . ?
S7 C13 C14 C15 87.4(7) . . . . ?
C13 C14 C15 C16 -169.4(6) . . . . ?
C14 C13 C17 C18 -2.7(10) . . . . ?
S8 C13 C17 C18 -124.8(7) . . . . ?
S7 C13 C17 C18 66.2(9) . . . . ?
C13 C17 C18 C19 56.5(11) . . . . ?
Ni5 S9 C20 C21 -163.3(2) . . . . ?
Ni5 S9 C20 S10 16.1(3) . . . . ?
Ni6 S10 C20 C21 -170.1(2) . . . . ?
Ni6 S10 C20 S9 10.5(3) . . . . ?
S9 C20 C21 C22 112.0(3) . . . . ?
S10 C20 C21 C22 -67.4(4) . . . . ?
C20 C21 C22 C23 -63.6(5) . . . . ?
Ni5 S11 C24 C25 -167.1(2) . . . . ?
Ni5 S11 C24 S12 13.7(2) . . . . ?
Ni6 S12 C24 C25 -167.4(2) . . . . ?
Ni6 S12 C24 S11 11.8(2) . . . . ?
S11 C24 C25 C26 82.0(3) . . . . ?
S12 C24 C25 C26 -98.7(4) . . . . ?
C24 C25 C26 C27 68.1(5) . . . . ?
Ni6 S14 C28 C29 -173.3(2) . . . . ?
Ni6 S14 C28 S13 8.4(3) . . . . ?
Ni5 S13 C28 C29 -160.7(2) . . . . ?
Ni5 S13 C28 S14 17.6(3) . . . . ?
S14 C28 C29 C30 -61.7(4) . . . . ?
S13 C28 C29 C30 116.7(3) . . . . ?
C28 C29 C30 C31 -171.0(4) . . . . ?
Ni5 S15 C32 C33 -171.2(2) . . . . ?
Ni5 S15 C32 S16 10.1(3) . . . . ?
Ni6 S16 C32 C33 -162.6(2) . . . . ?
Ni6 S16 C32 S15 16.1(3) . . . . ?
S15 C32 C33 C34 117.5(3) . . . . ?
S16 C32 C33 C34 -63.8(4) . . . . ?
C32 C33 C34 C35 -66.9(5) . . . . ?
