#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:02:06 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179822 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/18/7011810.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_7011810
loop_
_publ_author_name
'Ivanov, Sergei A.'
'Kozee, Michael A.'
'Alex Merrill, W.'
'Agarwal, Sorabh'
'Dahl, Lawrence F.'
_publ_section_title
;
 Cyclo-[Ni(μ₂-SPh)₂]₉ and cyclo-[Ni(μ₂-SPh)₂]₁₁: new oligomeric
 types of toroidal nickel(ii) thiolates containing geometrically
 unprecedented 9- and 11-membered ring systems
;
_journal_issue                   22
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4105
_journal_page_last               4115
_journal_paper_doi               10.1039/b204273h
_journal_year                    2002
_chemical_formula_sum            'C132 H110 Ni11 O5 S22'
_chemical_formula_weight         3127.33
_chemical_name_systematic        ?
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 98.995(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.888(2)
_cell_length_b                   29.401(4)
_cell_length_c                   28.354(4)
_cell_measurement_reflns_used    8121
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      1.29
_cell_volume                     15552(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_av_sigmaI/netI    0.0601
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            60554
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.29
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count N/A
_diffrn_standards_interval_time  N/A
_diffrn_standards_number         N/A
_exptl_absorpt_coefficient_mu    1.639
_exptl_absorpt_correction_T_max  0.697
_exptl_absorpt_correction_T_min  0.510
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
Empirical with SADABS  (Blessing, 1995)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       plate
_exptl_crystal_F_000             6408
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.272
_refine_diff_density_min         -0.872
_refine_diff_density_rms         0.228
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     915
_refine_ls_number_reflns         18453
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0850
_refine_ls_R_factor_gt           0.0555
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1119P)²+2.6232P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1608
_refine_ls_wR_factor_ref         0.1816
_reflns_number_gt                12887
_reflns_number_total             18453
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b204273h.txt
_cod_data_source_block           dahl150nm
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7011810
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
Ni1 Ni 0.02721(3) 0.334919(17) 0.706250(17) 0.02879(13) Uani 1 1 d . . .
Ni2 Ni 0.08366(3) 0.288733(17) 0.616107(18) 0.02864(13) Uani 1 1 d . . .
Ni3 Ni 0.10822(3) 0.214759(17) 0.554744(18) 0.03201(14) Uani 1 1 d . A .
Ni4 Ni 0.07949(3) 0.126455(16) 0.590638(18) 0.02924(13) Uani 1 1 d . A .
Ni5 Ni 0.04452(3) 0.050795(16) 0.665402(17) 0.02606(13) Uani 1 1 d . A .
Ni6 Ni 0.0000 0.00671(2) 0.7500 0.02462(15) Uani 1 2 d S . .
S1 S -0.06930(5) 0.36797(4) 0.72548(3) 0.0323(2) Uani 1 1 d . . .
S2 S -0.02065(5) 0.30357(3) 0.63865(3) 0.0299(2) Uani 1 1 d . . .
S3 S 0.12449(5) 0.30015(4) 0.69220(4) 0.0322(2) Uani 1 1 d . . .
S4 S 0.03599(6) 0.27412(3) 0.54116(4) 0.0327(2) Uani 1 1 d . . .
S5 S 0.18256(6) 0.26596(3) 0.59101(4) 0.0352(2) Uani 1 1 d . . .
S6 S 0.02931(6) 0.16277(3) 0.52584(4) 0.0344(2) Uani 1 1 d . . .
S7 S 0.17834(6) 0.15455(4) 0.56962(4) 0.0381(3) Uani 1 1 d . . .
S8 S -0.01549(5) 0.10117(3) 0.61758(3) 0.0288(2) Uani 1 1 d . . .
S9 S 0.13332(5) 0.09724(3) 0.65850(3) 0.0286(2) Uani 1 1 d . . .
S10 S -0.04713(5) 0.00578(3) 0.67307(3) 0.0290(2) Uani 1 1 d . . .
S11 S 0.10181(5) 0.00713(4) 0.72192(4) 0.0338(2) Uani 1 1 d . . .
C10 C -0.15231(13) 0.34725(11) 0.69572(11) 0.0395(10) Uani 1 1 d G . .
C11 C -0.20360(18) 0.37984(10) 0.67932(13) 0.0608(15) Uani 1 1 d G . .
H11 H -0.1931 0.4106 0.6840 0.073 Uiso 1 1 calc R . .
C12 C -0.27055(16) 0.36651(15) 0.65587(14) 0.087(2) Uani 1 1 d G . .
H12 H -0.3049 0.3883 0.6449 0.105 Uiso 1 1 calc R . .
C13 C -0.28622(14) 0.32058(17) 0.64882(14) 0.085(2) Uani 1 1 d G . .
H13 H -0.3310 0.3117 0.6331 0.102 Uiso 1 1 calc R . .
C14 C -0.23493(19) 0.28799(12) 0.66522(13) 0.0681(18) Uani 1 1 d G . .
H14 H -0.2454 0.2573 0.6605 0.082 Uiso 1 1 calc R . .
C15 C -0.16797(16) 0.30132(10) 0.68867(12) 0.0487(12) Uani 1 1 d G . .
H15 H -0.1337 0.2795 0.6996 0.058 Uiso 1 1 calc R . .
C20 C -0.06022(15) 0.34863(8) 0.60130(9) 0.0339(9) Uani 1 1 d G . .
C21 C -0.03905(14) 0.39359(9) 0.60949(9) 0.0349(9) Uani 1 1 d G . .
H21 H -0.0037 0.4008 0.6350 0.042 Uiso 1 1 calc R . .
C22 C -0.07080(16) 0.42776(7) 0.57952(11) 0.0418(10) Uani 1 1 d G . .
H22 H -0.0566 0.4578 0.5850 0.050 Uiso 1 1 calc R . .
C23 C -0.12372(18) 0.41698(9) 0.54135(11) 0.0590(15) Uani 1 1 d G . .
H23 H -0.1450 0.4398 0.5213 0.071 Uiso 1 1 calc R . .
C24 C -0.14488(18) 0.37202(10) 0.53316(11) 0.0672(18) Uani 1 1 d G . .
H24 H -0.1803 0.3648 0.5076 0.081 Uiso 1 1 calc R . .
C25 C -0.11313(17) 0.33784(7) 0.56314(11) 0.0503(13) Uani 1 1 d G . .
H25 H -0.1273 0.3078 0.5577 0.060 Uiso 1 1 calc R . .
C30 C 0.19313(13) 0.34185(9) 0.69542(11) 0.0373(9) Uani 1 1 d G . .
C31 C 0.26143(16) 0.33063(10) 0.71830(13) 0.0556(14) Uani 1 1 d G . .
H31 H 0.2711 0.3012 0.7296 0.067 Uiso 1 1 calc R . .
C32 C 0.31523(13) 0.36334(13) 0.72423(14) 0.0730(18) Uani 1 1 d G . .
H32 H 0.3609 0.3558 0.7395 0.088 Uiso 1 1 calc R . .
C33 C 0.30073(17) 0.40726(12) 0.70729(15) 0.0714(18) Uani 1 1 d G . .
H33 H 0.3367 0.4291 0.7113 0.086 Uiso 1 1 calc R . .
C34 C 0.2324(2) 0.41847(9) 0.68442(14) 0.0631(15) Uani 1 1 d G . .
H34 H 0.2227 0.4479 0.6731 0.076 Uiso 1 1 calc R . .
C35 C 0.17863(14) 0.38577(10) 0.67848(12) 0.0495(12) Uani 1 1 d G . .
H35 H 0.1329 0.3933 0.6632 0.059 Uiso 1 1 calc R . .
C40 C 0.07884(18) 0.31410(9) 0.50718(10) 0.0398(10) Uani 1 1 d G . .
C41 C 0.0763(2) 0.36007(10) 0.51824(11) 0.0645(17) Uani 1 1 d G . .
H41 H 0.0556 0.3694 0.5443 0.077 Uiso 1 1 calc R . .
C42 C 0.1046(2) 0.39210(8) 0.49032(15) 0.082(2) Uani 1 1 d G . .
H42 H 0.1029 0.4229 0.4977 0.098 Uiso 1 1 calc R . .
C43 C 0.1355(2) 0.37816(12) 0.45133(13) 0.076(2) Uani 1 1 d G . .
H43 H 0.1544 0.3996 0.4326 0.091 Uiso 1 1 calc R . .
C44 C 0.13805(19) 0.33220(13) 0.44027(10) 0.0626(16) Uani 1 1 d G . .
H44 H 0.1587 0.3229 0.4142 0.075 Uiso 1 1 calc R . .
C45 C 0.10973(18) 0.30017(9) 0.46819(11) 0.0482(12) Uani 1 1 d G . .
H45 H 0.1115 0.2694 0.4608 0.058 Uiso 1 1 calc R . .
C50 C 0.24474(16) 0.24217(12) 0.63830(11) 0.0446(11) Uani 1 1 d G . .
C51 C 0.31597(18) 0.25550(14) 0.64168(16) 0.0714(18) Uani 1 1 d G . .
H51 H 0.3298 0.2750 0.6189 0.086 Uiso 1 1 calc R . .
C52 C 0.36647(14) 0.23976(17) 0.67907(19) 0.100(3) Uani 1 1 d G . .
H52 H 0.4141 0.2487 0.6813 0.120 Uiso 1 1 calc R . .
C53 C 0.3457(2) 0.21068(17) 0.71309(15) 0.105(3) Uani 1 1 d G . .
H53 H 0.3795 0.2001 0.7381 0.126 Uiso 1 1 calc R . .
C54 C 0.2745(3) 0.19735(14) 0.70971(12) 0.081(2) Uani 1 1 d G . .
H54 H 0.2607 0.1779 0.7325 0.098 Uiso 1 1 calc R . .
C55 C 0.22402(17) 0.21310(12) 0.67232(13) 0.0536(13) Uani 1 1 d G . .
H55 H 0.1764 0.2042 0.6701 0.064 Uiso 1 1 calc R . .
C60 C -0.05993(12) 0.18000(9) 0.52975(9) 0.0347(9) Uani 1 1 d G . .
C61 C -0.11195(17) 0.17347(10) 0.48990(8) 0.0461(12) Uani 1 1 d G . .
H61 H -0.0995 0.1609 0.4623 0.055 Uiso 1 1 calc R . .
C62 C -0.18263(15) 0.18578(12) 0.49136(10) 0.0577(15) Uani 1 1 d G . .
H62 H -0.2174 0.1814 0.4647 0.069 Uiso 1 1 calc R . .
C63 C -0.20129(11) 0.20462(11) 0.53267(12) 0.0545(14) Uani 1 1 d G . .
H63 H -0.2486 0.2129 0.5336 0.065 Uiso 1 1 calc R . .
C64 C -0.14927(15) 0.21116(10) 0.57252(9) 0.0444(11) Uani 1 1 d G . .
H64 H -0.1617 0.2238 0.6002 0.053 Uiso 1 1 calc R . .
C65 C -0.07859(13) 0.19885(9) 0.57106(8) 0.0352(9) Uani 1 1 d G . .
H65 H -0.0438 0.2032 0.5977 0.042 Uiso 1 1 calc R . .
C70 C 0.1790(5) 0.1282(2) 0.5092(3) 0.034(2) Uani 0.64(2) 1 d PG A 1
C71 C 0.2030(6) 0.1532(2) 0.4732(4) 0.039(3) Uani 0.64(2) 1 d PG A 1
H71 H 0.2159 0.1835 0.4784 0.046 Uiso 0.64(2) 1 calc PR A 1
C72 C 0.2075(5) 0.1329(3) 0.4296(3) 0.045(3) Uani 0.64(2) 1 d PG A 1
H72 H 0.2236 0.1496 0.4055 0.054 Uiso 0.64(2) 1 calc PR A 1
C73 C 0.1881(5) 0.0876(3) 0.4219(3) 0.042(2) Uani 0.64(2) 1 d PG A 1
H73 H 0.1911 0.0740 0.3927 0.050 Uiso 0.64(2) 1 calc PR A 1
C74 C 0.1641(6) 0.06259(17) 0.4579(3) 0.047(3) Uani 0.64(2) 1 d PG A 1
H74 H 0.1511 0.0323 0.4528 0.056 Uiso 0.64(2) 1 calc PR A 1
C75 C 0.1596(5) 0.0829(2) 0.5016(3) 0.036(2) Uani 0.64(2) 1 d PG A 1
H75 H 0.1435 0.0662 0.5257 0.043 Uiso 0.64(2) 1 calc PR A 1
C70 C 0.1947(14) 0.1306(4) 0.5208(7) 0.050(6) Uani 0.36(2) 1 d PG A 2
C71 C 0.2095(16) 0.1560(3) 0.4821(7) 0.059(8) Uani 0.36(2) 1 d PG A 2
H71A H 0.2090 0.1876 0.4835 0.071 Uiso 0.36(2) 1 calc PR A 2
C72 C 0.2250(16) 0.1341(5) 0.4415(7) 0.061(8) Uani 0.36(2) 1 d PG A 2
H72A H 0.2348 0.1511 0.4156 0.073 Uiso 0.36(2) 1 calc PR A 2
C73 C 0.2257(19) 0.0869(5) 0.4395(7) 0.080(10) Uani 0.36(2) 1 d PG A 2
H73A H 0.2360 0.0722 0.4123 0.095 Uiso 0.36(2) 1 calc PR A 2
C74 C 0.211(2) 0.0615(3) 0.4782(8) 0.087(11) Uani 0.36(2) 1 d PG A 2
H74A H 0.2114 0.0299 0.4769 0.104 Uiso 0.36(2) 1 calc PR A 2
C75 C 0.1954(16) 0.0834(4) 0.5189(7) 0.056(7) Uani 0.36(2) 1 d PG A 2
H75A H 0.1855 0.0664 0.5447 0.067 Uiso 0.36(2) 1 calc PR A 2
C80 C -0.07621(13) 0.07660(10) 0.57030(9) 0.0346(9) Uani 1 1 d G A .
C81 C -0.05426(15) 0.05716(11) 0.53030(10) 0.0470(12) Uani 1 1 d G . .
H81 H -0.0057 0.0542 0.5287 0.056 Uiso 1 1 calc R A .
C82 C -0.1050(2) 0.04214(12) 0.49264(9) 0.0670(17) Uani 1 1 d G A .
H82 H -0.0903 0.0291 0.4659 0.080 Uiso 1 1 calc R . .
C83 C -0.17759(19) 0.04655(13) 0.49499(11) 0.0725(19) Uani 1 1 d G . .
H83 H -0.2115 0.0365 0.4698 0.087 Uiso 1 1 calc R A .
C84 C -0.19954(13) 0.06598(13) 0.53500(13) 0.0621(16) Uani 1 1 d G A .
H84 H -0.2481 0.0689 0.5366 0.075 Uiso 1 1 calc R . .
C85 C -0.14885(15) 0.08101(11) 0.57265(10) 0.0445(11) Uani 1 1 d G . .
H85 H -0.1635 0.0940 0.5994 0.053 Uiso 1 1 calc R A .
C90 C 0.20810(13) 0.06440(9) 0.64775(11) 0.0380(10) Uani 1 1 d G A .
C91 C 0.27570(16) 0.08382(10) 0.65923(12) 0.0526(13) Uani 1 1 d G . .
H91 H 0.2803 0.1137 0.6702 0.063 Uiso 1 1 calc R A .
C92 C 0.33643(13) 0.05865(14) 0.65435(14) 0.0719(19) Uani 1 1 d G A .
H92 H 0.3817 0.0716 0.6620 0.086 Uiso 1 1 calc R . .
C93 C 0.32955(17) 0.01406(14) 0.63799(14) 0.081(2) Uani 1 1 d G . .
H93 H 0.3702 -0.0028 0.6347 0.097 Uiso 1 1 calc R A .
C94 C 0.2620(2) -0.00536(9) 0.62651(12) 0.0655(17) Uani 1 1 d G A .
H94 H 0.2574 -0.0352 0.6156 0.079 Uiso 1 1 calc R . .
C95 C 0.20123(16) 0.01981(10) 0.63139(11) 0.0459(11) Uani 1 1 d G . .
H95 H 0.1560 0.0068 0.6237 0.055 Uiso 1 1 calc R A .
C100 C -0.0239(7) -0.0482(4) 0.6535(4) 0.048(8) Uani 0.50 1 d PG A 1
C101 C -0.0041(7) -0.0855(5) 0.6828(4) 0.060(5) Uani 0.50 1 d PG A 1
H101 H 0.0031 -0.0821 0.7158 0.073 Uiso 0.50 1 calc PR A 1
C102 C 0.0050(9) -0.1278(4) 0.6627(5) 0.062(5) Uani 0.50 1 d PG A 1
H102 H 0.0182 -0.1527 0.6824 0.074 Uiso 0.50 1 calc PR A 1
C103 C -0.0058(9) -0.1329(3) 0.6134(6) 0.095(9) Uani 0.50 1 d PG A 1
H103 H 0.0003 -0.1613 0.6000 0.114 Uiso 0.50 1 calc PR A 1
C104 C -0.0256(9) -0.0957(5) 0.5841(4) 0.123(9) Uani 0.50 1 d PG A 1
H104 H -0.0328 -0.0991 0.5511 0.148 Uiso 0.50 1 calc PR A 1
C105 C -0.0346(8) -0.0533(4) 0.6041(4) 0.122(10) Uani 0.50 1 d PG A 1
H105 H -0.0479 -0.0284 0.5845 0.146 Uiso 0.50 1 calc PR A 1
C100 C -0.0207(5) -0.0488(3) 0.6526(4) 0.025(6) Uani 0.50 1 d PG A 2
C101 C -0.0301(6) -0.0873(4) 0.6794(3) 0.039(3) Uani 0.50 1 d PG A 2
H10A H -0.0459 -0.0844 0.7088 0.047 Uiso 0.50 1 calc PR A 2
C102 C -0.0160(7) -0.1301(3) 0.6624(4) 0.063(5) Uani 0.50 1 d PG A 2
H10B H -0.0222 -0.1559 0.6804 0.076 Uiso 0.50 1 calc PR A 2
C103 C 0.0076(6) -0.1345(2) 0.6186(4) 0.037(3) Uani 0.50 1 d PG A 2
H10C H 0.0171 -0.1632 0.6072 0.044 Uiso 0.50 1 calc PR A 2
C104 C 0.0170(4) -0.0960(3) 0.5918(3) 0.037(2) Uani 0.50 1 d PG A 2
H10D H 0.0328 -0.0990 0.5624 0.044 Uiso 0.50 1 calc PR A 2
C105 C 0.0028(4) -0.0532(2) 0.6088(4) 0.036(2) Uani 0.50 1 d PG A 2
H10E H 0.0091 -0.0274 0.5908 0.043 Uiso 0.50 1 calc PR A 2
C110 C 0.1603(5) 0.0484(4) 0.7615(6) 0.043(4) Uani 0.50 1 d PG A 1
C111 C 0.2335(6) 0.0396(4) 0.7676(5) 0.057(4) Uani 0.50 1 d PG A 1
H111 H 0.2506 0.0142 0.7535 0.069 Uiso 0.50 1 calc PR A 1
C112 C 0.2812(4) 0.0689(5) 0.7949(5) 0.092(8) Uani 0.50 1 d PG A 1
H112 H 0.3301 0.0630 0.7990 0.110 Uiso 0.50 1 calc PR A 1
C113 C 0.2556(6) 0.1069(5) 0.8160(5) 0.099(8) Uani 0.50 1 d PG A 1
H113 H 0.2875 0.1265 0.8343 0.119 Uiso 0.50 1 calc PR A 1
C114 C 0.1825(7) 0.1157(4) 0.8099(5) 0.069(5) Uani 0.50 1 d PG A 1
H114 H 0.1654 0.1411 0.8241 0.082 Uiso 0.50 1 calc PR A 1
C115 C 0.1348(5) 0.0864(5) 0.7826(5) 0.038(3) Uani 0.50 1 d PG A 1
H115 H 0.0858 0.0922 0.7785 0.046 Uiso 0.50 1 calc PR A 1
C110 C 0.1711(5) 0.0363(4) 0.7555(6) 0.034(3) Uani 0.50 1 d PG A 2
C111 C 0.2407(6) 0.0198(4) 0.7597(5) 0.043(3) Uani 0.50 1 d PG A 2
H11A H 0.2499 -0.0073 0.7448 0.052 Uiso 0.50 1 calc PR A 2
C112 C 0.2967(4) 0.0438(4) 0.7862(5) 0.078(5) Uani 0.50 1 d PG A 2
H11B H 0.3434 0.0328 0.7890 0.094 Uiso 0.50 1 calc PR A 2
C113 C 0.2831(5) 0.0843(4) 0.8084(5) 0.076(6) Uani 0.50 1 d PG A 2
H11C H 0.3206 0.1003 0.8262 0.091 Uiso 0.50 1 calc PR A 2
C114 C 0.2134(6) 0.1008(3) 0.8042(5) 0.058(4) Uani 0.50 1 d PG A 2
H11D H 0.2043 0.1278 0.8191 0.070 Uiso 0.50 1 calc PR A 2
C115 C 0.1574(4) 0.0768(4) 0.7777(5) 0.035(3) Uani 0.50 1 d PG A 2
H11E H 0.1108 0.0878 0.7749 0.042 Uiso 0.50 1 calc PR A 2
C1S C 0.1471(6) 0.5639(3) 0.5778(3) 0.168(5) Uani 0.386(14) 1 d PD B 1
H1S1 H 0.1739 0.5663 0.6098 0.201 Uiso 0.386(14) 1 calc PR B 1
H1S2 H 0.1692 0.5826 0.5559 0.201 Uiso 0.386(14) 1 calc PR B 1
C2S C 0.0437(11) 0.5363(6) 0.6070(10) 0.063(5) Uani 0.193(7) 1 d PD B 1
H2S1 H -0.0057 0.5277 0.5958 0.076 Uiso 0.193(7) 1 calc PR B 1
H2S2 H 0.0476 0.5464 0.6398 0.076 Uiso 0.193(7) 1 calc PR B 1
C3S C 0.1352(12) 0.5112(6) 0.5597(8) 0.047(3) Uani 0.193(7) 1 d PD B 1
H3S1 H 0.1047 0.5087 0.5289 0.057 Uiso 0.193(7) 1 calc PR B 1
H3S2 H 0.1800 0.4953 0.5590 0.057 Uiso 0.193(7) 1 calc PR B 1
C4S C 0.0956(6) 0.4947(3) 0.6030(5) 0.212(8) Uani 0.386(14) 1 d PD B 1
H4S1 H 0.1293 0.4905 0.6322 0.254 Uiso 0.386(14) 1 calc PR B 1
H4S2 H 0.0691 0.4667 0.5952 0.254 Uiso 0.386(14) 1 calc PR B 1
C5S C 0.0669(7) 0.5741(5) 0.5757(7) 0.79(5) Uani 0.386(14) 1 d PD B 1
H5S1 H 0.0594 0.6039 0.5887 0.951 Uiso 0.386(14) 1 calc PR B 1
H5S2 H 0.0415 0.5723 0.5433 0.951 Uiso 0.386(14) 1 calc PR B 1
C1P C 0.1471(6) 0.5639(3) 0.5778(3) 0.168(5) Uani 0.681(14) 1 d PD B 2
H1P1 H 0.1615 0.5719 0.5475 0.201 Uiso 0.681(14) 1 calc PR B 2
H1P2 H 0.1746 0.5825 0.6024 0.201 Uiso 0.681(14) 1 calc PR B 2
C2P C 0.0350(6) 0.5291(4) 0.5745(8) 0.063(5) Uani 0.340(7) 1 d PD B 2
H2P1 H 0.0213 0.5191 0.5417 0.076 Uiso 0.340(7) 1 calc PR B 2
H2P2 H -0.0074 0.5295 0.5898 0.076 Uiso 0.340(7) 1 calc PR B 2
C3P C 0.1635(6) 0.5141(4) 0.5883(5) 0.047(3) Uani 0.340(7) 1 d PD B 2
H3P1 H 0.2037 0.5109 0.6140 0.057 Uiso 0.340(7) 1 calc PR B 2
H3P2 H 0.1749 0.4987 0.5602 0.057 Uiso 0.340(7) 1 calc PR B 2
C4P C 0.0956(6) 0.4947(3) 0.6030(5) 0.212(8) Uani 0.681(14) 1 d PD B 2
H4P1 H 0.0967 0.4963 0.6372 0.254 Uiso 0.681(14) 1 calc PR B 2
H4P2 H 0.0876 0.4635 0.5924 0.254 Uiso 0.681(14) 1 calc PR B 2
C5P C 0.0669(7) 0.5741(5) 0.5757(7) 0.79(5) Uani 0.681(14) 1 d PD B 2
H5P1 H 0.0582 0.5909 0.6037 0.951 Uiso 0.681(14) 1 calc PR B 2
H5P2 H 0.0483 0.5914 0.5474 0.951 Uiso 0.681(14) 1 calc PR B 2
C10S C -0.0423(7) 0.2029(6) 0.7366(4) 0.195(15) Uani 0.53 1 d PD . .
H10C' H -0.0406 0.2358 0.7354 0.234 Uiso 0.53 1 calc PR . .
H10F H 0.0038 0.1905 0.7507 0.234 Uiso 0.53 1 calc PR . .
C11S C 0.0632(5) 0.1881(4) 0.7958(3) 0.066(3) Uani 0.53 1 d PD . .
H11E' H 0.0827 0.2138 0.8150 0.079 Uiso 0.53 1 calc PR . .
H11F H 0.0803 0.1604 0.8124 0.079 Uiso 0.53 1 calc PR . .
C12S C 0.0197(4) 0.1895(3) 0.7113(2) 0.044(2) Uani 0.53 1 d PD . .
H12A H -0.0056 0.1611 0.7038 0.053 Uiso 0.53 1 calc PR . .
H12B H 0.0125 0.2131 0.6871 0.053 Uiso 0.53 1 calc PR . .
C13S C 0.0872(5) 0.1897(5) 0.7475(4) 0.112(8) Uani 0.53 1 d PD . .
H13A H 0.1148 0.2171 0.7444 0.135 Uiso 0.53 1 calc PR . .
H13B H 0.1167 0.1635 0.7431 0.135 Uiso 0.53 1 calc PR . .
C20S C 0.0161(6) 0.5311(4) 0.6960(4) 0.088(4) Uani 0.53 1 d PD . .
H20A H 0.0609 0.5230 0.6854 0.106 Uiso 0.53 1 calc PR . .
H20B H -0.0195 0.5385 0.6687 0.106 Uiso 0.53 1 calc PR . .
C21S C -0.0102(10) 0.4929(4) 0.7270(6) 0.205(18) Uani 0.53 1 d PD . .
H21A H -0.0497 0.4990 0.7442 0.247 Uiso 0.53 1 calc PR . .
H21B H -0.0012 0.4614 0.7199 0.247 Uiso 0.53 1 calc PR . .
C22S C 0.0259(9) 0.5689(5) 0.7320(5) 0.183(13) Uani 0.53 1 d PD . .
H22A H 0.0212 0.5976 0.7150 0.219 Uiso 0.53 1 calc PR . .
H22B H 0.0743 0.5673 0.7494 0.219 Uiso 0.53 1 calc PR . .
C23S C -0.0298(12) 0.5159(6) 0.7719(6) 0.69(8) Uani 0.53 1 d PD . .
H23A H -0.0299 0.5373 0.7458 0.832 Uiso 0.53 1 calc PR . .
H23B H -0.0763 0.5013 0.7691 0.832 Uiso 0.53 1 calc PR . .
C30S C 0.0576(6) 0.7395(4) 0.6023(6) 0.214(8) Uani 0.344(18) 1 d PD C 1
H30A H 0.0104 0.7463 0.5849 0.257 Uiso 0.344(18) 1 calc PR C 1
H30B H 0.0821 0.7678 0.6118 0.257 Uiso 0.344(18) 1 calc PR C 1
C31S C 0.1007(6) 0.7108(5) 0.5720(4) 0.176(6) Uani 0.344(18) 1 d PD C 1
H31A H 0.0800 0.7130 0.5385 0.211 Uiso 0.344(18) 1 calc PR C 1
H31B H 0.1498 0.7214 0.5757 0.211 Uiso 0.344(18) 1 calc PR C 1
C32S C 0.0521(8) 0.7098(8) 0.6460(5) 0.36(2) Uani 0.344(18) 1 d PD C 1
H32A H 0.0747 0.7251 0.6748 0.427 Uiso 0.344(18) 1 calc PR C 1
H32B H 0.0021 0.7048 0.6486 0.427 Uiso 0.344(18) 1 calc PR C 1
C33S C 0.088(3) 0.6651(8) 0.6409(9) 0.087(7) Uani 0.172(9) 1 d PD C 1
H33A H 0.0589 0.6401 0.6489 0.104 Uiso 0.172(9) 1 calc PR C 1
H33B H 0.1343 0.6639 0.6616 0.104 Uiso 0.172(9) 1 calc PR C 1
C34S C 0.098(2) 0.6625(6) 0.5887(9) 0.076(5) Uani 0.172(9) 1 d PD C 1
H34A H 0.1425 0.6469 0.5855 0.091 Uiso 0.172(9) 1 calc PR C 1
H34B H 0.0586 0.6463 0.5701 0.091 Uiso 0.172(9) 1 calc PR C 1
C30P C 0.0576(6) 0.7395(4) 0.6023(6) 0.214(8) Uani 0.723(18) 1 d PD C 2
H30C H 0.0104 0.7463 0.5849 0.257 Uiso 0.723(18) 1 calc PR C 2
H30D H 0.0821 0.7678 0.6118 0.257 Uiso 0.723(18) 1 calc PR C 2
C31P C 0.1007(6) 0.7108(5) 0.5720(4) 0.176(6) Uani 0.723(18) 1 d PD C 2
H31C H 0.0690 0.6916 0.5502 0.211 Uiso 0.723(18) 1 calc PR C 2
H31D H 0.1276 0.7301 0.5535 0.211 Uiso 0.723(18) 1 calc PR C 2
C32P C 0.0521(8) 0.7098(8) 0.6460(5) 0.36(2) Uani 0.723(18) 1 d PD C 2
H32C H 0.0516 0.7283 0.6743 0.427 Uiso 0.723(18) 1 calc PR C 2
H32D H 0.0091 0.6912 0.6408 0.427 Uiso 0.723(18) 1 calc PR C 2
C33P C 0.1187(10) 0.6807(7) 0.6506(5) 0.087(7) Uani 0.361(9) 1 d PD C 2
H33C H 0.1534 0.6915 0.6771 0.104 Uiso 0.361(9) 1 calc PR C 2
H33D H 0.1067 0.6495 0.6572 0.104 Uiso 0.361(9) 1 calc PR C 2
C34P C 0.1502(8) 0.6825(6) 0.6064(6) 0.076(5) Uani 0.361(9) 1 d PD C 2
H34C H 0.1543 0.6521 0.5938 0.091 Uiso 0.361(9) 1 calc PR C 2
H34D H 0.1975 0.6961 0.6124 0.091 Uiso 0.361(9) 1 calc PR C 2
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'
S S 0.1246 0.1234 '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'
O O 0.0106 0.0060 '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
S2 Ni1 S3 83.55(4) . . ?
S2 Ni1 S1 176.77(5) . 2_556 ?
S3 Ni1 S1 99.67(4) . 2_556 ?
S2 Ni1 S1 99.07(4) . . ?
S3 Ni1 S1 176.01(4) . . ?
S1 Ni1 S1 77.71(5) 2_556 . ?
S2 Ni1 Ni1 127.61(4) . 2_556 ?
S3 Ni1 Ni1 126.07(4) . 2_556 ?
S1 Ni1 Ni1 50.18(3) 2_556 2_556 ?
S1 Ni1 Ni1 49.94(3) . 2_556 ?
S3 Ni2 S5 100.26(4) . . ?
S3 Ni2 S2 82.98(4) . . ?
S5 Ni2 S2 173.23(5) . . ?
S3 Ni2 S4 175.69(5) . . ?
S5 Ni2 S4 82.49(4) . . ?
S2 Ni2 S4 93.94(4) . . ?
S3 Ni2 Ni3 130.19(4) . . ?
S5 Ni2 Ni3 49.33(3) . . ?
S2 Ni2 Ni3 124.18(3) . . ?
S4 Ni2 Ni3 49.56(3) . . ?
S5 Ni3 S6 173.78(5) . . ?
S5 Ni3 S4 82.69(4) . . ?
S6 Ni3 S4 96.88(5) . . ?
S5 Ni3 S7 97.99(5) . . ?
S6 Ni3 S7 82.28(4) . . ?
S4 Ni3 S7 178.36(5) . . ?
S5 Ni3 Ni2 49.44(3) . . ?
S6 Ni3 Ni2 126.02(4) . . ?
S4 Ni3 Ni2 49.71(3) . . ?
S7 Ni3 Ni2 129.80(4) . . ?
S5 Ni3 Ni4 126.52(4) . . ?
S6 Ni3 Ni4 49.44(3) . . ?
S4 Ni3 Ni4 129.03(4) . . ?
S7 Ni3 Ni4 49.41(3) . . ?
Ni2 Ni3 Ni4 114.41(2) . . ?
S8 Ni4 S9 81.62(4) . . ?
S8 Ni4 S6 100.74(4) . . ?
S9 Ni4 S6 173.96(4) . . ?
S8 Ni4 S7 175.04(5) . . ?
S9 Ni4 S7 95.01(4) . . ?
S6 Ni4 S7 82.27(5) . . ?
S8 Ni4 Ni3 129.94(3) . . ?
S9 Ni4 Ni3 125.08(3) . . ?
S6 Ni4 Ni3 49.28(3) . . ?
S7 Ni4 Ni3 49.55(3) . . ?
S9 Ni5 S8 81.57(4) . . ?
S9 Ni5 S11 97.60(4) . . ?
S8 Ni5 S11 171.50(5) . . ?
S9 Ni5 S10 178.15(5) . . ?
S8 Ni5 S10 97.33(4) . . ?
S11 Ni5 S10 83.27(4) . . ?
S9 Ni5 Ni6 131.46(3) . . ?
S8 Ni5 Ni6 127.58(3) . . ?
S11 Ni5 Ni6 47.51(3) . . ?
S10 Ni5 Ni6 48.26(3) . . ?
S11 Ni6 S11 179.35(7) . 2_556 ?
S11 Ni6 S10 83.29(4) . . ?
S11 Ni6 S10 96.72(4) 2_556 . ?
S11 Ni6 S10 96.72(4) . 2_556 ?
S11 Ni6 S10 83.29(4) 2_556 2_556 ?
S10 Ni6 S10 178.59(6) . 2_556 ?
S11 Ni6 Ni5 47.74(3) . . ?
S11 Ni6 Ni5 131.88(3) 2_556 . ?
S10 Ni6 Ni5 48.06(3) . . ?
S10 Ni6 Ni5 132.77(3) 2_556 . ?
S11 Ni6 Ni5 131.88(3) . 2_556 ?
S11 Ni6 Ni5 47.73(3) 2_556 2_556 ?
S10 Ni6 Ni5 132.77(3) . 2_556 ?
S10 Ni6 Ni5 48.06(3) 2_556 2_556 ?
Ni5 Ni6 Ni5 128.09(3) . 2_556 ?
C10 S1 Ni1 116.04(11) . 2_556 ?
C10 S1 Ni1 115.79(12) . . ?
Ni1 S1 Ni1 79.88(4) 2_556 . ?
C20 S2 Ni1 106.50(10) . . ?
C20 S2 Ni2 106.54(11) . . ?
Ni1 S2 Ni2 94.11(4) . . ?
C30 S3 Ni1 107.13(11) . . ?
C30 S3 Ni2 107.27(12) . . ?
Ni1 S3 Ni2 94.25(4) . . ?
C40 S4 Ni3 107.05(11) . . ?
C40 S4 Ni2 103.79(12) . . ?
Ni3 S4 Ni2 80.73(4) . . ?
C50 S5 Ni3 112.37(12) . . ?
C50 S5 Ni2 111.61(13) . . ?
Ni3 S5 Ni2 81.23(4) . . ?
C60 S6 Ni3 111.82(10) . . ?
C60 S6 Ni4 111.93(10) . . ?
Ni3 S6 Ni4 81.28(4) . . ?
C70 S7 C70 10.6(11) . . ?
C70 S7 Ni4 110.5(8) . . ?
C70 S7 Ni4 102.6(3) . . ?
C70 S7 Ni3 111.9(8) . . ?
C70 S7 Ni3 104.2(3) . . ?
Ni4 S7 Ni3 81.05(4) . . ?
C80 S8 Ni4 110.04(11) . . ?
C80 S8 Ni5 113.66(11) . . ?
Ni4 S8 Ni5 94.16(4) . . ?
C90 S9 Ni5 108.44(11) . . ?
C90 S9 Ni4 109.42(11) . . ?
Ni5 S9 Ni4 93.77(4) . . ?
C100 S10 C100 1.8(7) . . ?
C100 S10 Ni5 105.7(4) . . ?
C100 S10 Ni5 103.9(3) . . ?
C100 S10 Ni6 103.9(4) . . ?
C100 S10 Ni6 103.8(4) . . ?
Ni5 S10 Ni6 83.68(4) . . ?
C110 S11 C110 13.5(6) . . ?
C110 S11 Ni6 115.8(5) . . ?
C110 S11 Ni6 104.7(4) . . ?
C110 S11 Ni5 110.9(5) . . ?
C110 S11 Ni5 103.5(5) . . ?
Ni6 S11 Ni5 84.75(4) . . ?
C11 C10 C15 120.0 . . ?
C11 C10 S1 116.21(18) . . ?
C15 C10 S1 123.79(18) . . ?
C10 C11 C12 120.0 . . ?
C11 C12 C13 120.0 . . ?
C14 C13 C12 120.0 . . ?
C15 C14 C13 120.0 . . ?
C14 C15 C10 120.0 . . ?
C21 C20 C25 120.0 . . ?
C21 C20 S2 121.59(15) . . ?
C25 C20 S2 118.41(15) . . ?
C20 C21 C22 120.0 . . ?
C21 C22 C23 120.0 . . ?
C22 C23 C24 120.0 . . ?
C25 C24 C23 120.0 . . ?
C24 C25 C20 120.0 . . ?
C31 C30 C35 120.0 . . ?
C31 C30 S3 118.49(18) . . ?
C35 C30 S3 121.37(18) . . ?
C32 C31 C30 120.0 . . ?
C31 C32 C33 120.0 . . ?
C34 C33 C32 120.0 . . ?
C35 C34 C33 120.0 . . ?
C34 C35 C30 120.0 . . ?
C41 C40 C45 120.0 . . ?
C41 C40 S4 118.81(17) . . ?
C45 C40 S4 121.02(18) . . ?
C40 C41 C42 120.0 . . ?
C43 C42 C41 120.0 . . ?
C42 C43 C44 120.0 . . ?
C45 C44 C43 120.0 . . ?
C44 C45 C40 120.0 . . ?
C51 C50 C55 120.0 . . ?
C51 C50 S5 117.3(2) . . ?
C55 C50 S5 122.7(2) . . ?
C50 C51 C52 120.0 . . ?
C51 C52 C53 120.0 . . ?
C54 C53 C52 120.0 . . ?
C53 C54 C55 120.0 . . ?
C54 C55 C50 120.0 . . ?
C61 C60 C65 120.0 . . ?
C61 C60 S6 117.77(16) . . ?
C65 C60 S6 122.23(16) . . ?
C60 C61 C62 120.0 . . ?
C63 C62 C61 120.0 . . ?
C62 C63 C64 120.0 . . ?
C65 C64 C63 120.0 . . ?
C64 C65 C60 120.0 . . ?
C71 C70 C75 120.0 . . ?
C71 C70 S7 120.0(4) . . ?
C75 C70 S7 119.9(4) . . ?
C72 C71 C70 120.0 . . ?
C71 C72 C73 120.0 . . ?
C72 C73 C74 120.0 . . ?
C75 C74 C73 120.0 . . ?
C74 C75 C70 120.0 . . ?
C71 C70 C75 120.0 . . ?
C71 C70 S7 121.9(9) . . ?
C75 C70 S7 118.1(9) . . ?
C72 C71 C70 120.0 . . ?
C71 C72 C73 120.0 . . ?
C72 C73 C74 120.0 . . ?
C75 C74 C73 120.0 . . ?
C74 C75 C70 120.0 . . ?
C81 C80 C85 120.0 . . ?
C81 C80 S8 122.92(17) . . ?
C85 C80 S8 116.85(17) . . ?
C82 C81 C80 120.0 . . ?
C81 C82 C83 120.0 . . ?
C84 C83 C82 120.0 . . ?
C83 C84 C85 120.0 . . ?
C84 C85 C80 120.0 . . ?
C91 C90 C95 120.0 . . ?
C91 C90 S9 117.55(18) . . ?
C95 C90 S9 122.32(18) . . ?
C90 C91 C92 120.0 . . ?
C93 C92 C91 120.0 . . ?
C92 C93 C94 120.0 . . ?
C95 C94 C93 120.0 . . ?
C94 C95 C90 120.0 . . ?
C101 C100 C105 120.0 . . ?
C101 C100 S10 125.3(7) . . ?
C105 C100 S10 114.3(7) . . ?
C102 C101 C100 120.0 . . ?
C101 C102 C103 120.0 . . ?
C104 C103 C102 120.0 . . ?
C103 C104 C105 120.0 . . ?
C104 C105 C100 120.0 . . ?
C101 C100 C105 120.0 . . ?
C101 C100 S10 118.9(6) . . ?
C105 C100 S10 120.9(6) . . ?
C100 C101 C102 120.0 . . ?
C103 C102 C101 120.0 . . ?
C102 C103 C104 120.0 . . ?
C105 C104 C103 120.0 . . ?
C104 C105 C100 120.0 . . ?
C111 C110 C115 120.0 . . ?
C111 C110 S11 115.7(6) . . ?
C115 C110 S11 124.2(6) . . ?
C110 C111 C112 120.0 . . ?
C113 C112 C111 120.0 . . ?
C112 C113 C114 120.0 . . ?
C113 C114 C115 120.0 . . ?
C114 C115 C110 120.0 . . ?
C111 C110 C115 120.0 . . ?
C111 C110 S11 120.1(6) . . ?
C115 C110 S11 119.9(6) . . ?
C112 C111 C110 120.0 . . ?
C111 C112 C113 120.0 . . ?
C112 C113 C114 120.0 . . ?
C115 C114 C113 120.0 . . ?
C114 C115 C110 120.0 . . ?
C5S C1S C3S 94.9(9) . . ?
C5S C2S C4S 106.5(9) . . ?
C4S C3S C1S 96.0(9) . . ?
C3S C4S C2S 100.9(9) . . ?
C2S C5S C1S 102.0(9) . . ?
C11S C10S C13S 90.3(16) 2_556 2_556 ?
C11S C10S C12S 139.5(17) 2_556 2_556 ?
C13S C10S C12S 68.0(7) 2_556 2_556 ?
C11S C10S C10S 127.7(11) 2_556 2_556 ?
C13S C10S C10S 124.4(10) 2_556 2_556 ?
C12S C10S C10S 56.7(6) 2_556 2_556 ?
C13S C11S C12S 108.7(6) . 2_556 ?
C13S C12S C10S 42.3(7) . 2_556 ?
C12S C13S C11S 106.0(7) . . ?
C22S C20S C21S 99.6(7) . . ?
C23S C21S C20S 39.7(15) 2_556 . ?
C20S C22S C22S 115.6(11) . 2_556 ?
C20S C23S C21S 100(2) 2_556 2_556 ?
C20S C23S C22S 67.5(9) 2_556 2_556 ?
C21S C23S C22S 129(2) 2_556 2_556 ?
C20S C23S C23S 121(2) 2_556 2_556 ?
C21S C23S C23S 58.4(15) 2_556 2_556 ?
C22S C23S C23S 84.8(6) 2_556 2_556 ?
C31S C30S C32S 104.5(7) . . ?
C34S C31S C30S 107.4(9) . . ?
C33S C32S C30S 109.3(9) . . ?
C32S C33S C34S 105.4(11) . . ?
C31S C34S C33S 105.9(12) . . ?
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
Ni1 S2 2.1907(11) . ?
Ni1 S3 2.1929(12) . ?
Ni1 S1 2.2004(11) 2_556 ?
Ni1 S1 2.2079(12) . ?
Ni1 Ni1 2.8301(10) 2_556 ?
Ni2 S3 2.2005(11) . ?
Ni2 S5 2.2046(12) . ?
Ni2 S2 2.2077(11) . ?
Ni2 S4 2.2166(11) . ?
Ni2 Ni3 2.8680(8) . ?
Ni3 S5 2.2008(12) . ?
Ni3 S6 2.2016(12) . ?
Ni3 S4 2.2116(12) . ?
Ni3 S7 2.2116(12) . ?
Ni3 Ni4 2.8711(8) . ?
Ni4 S8 2.1871(12) . ?
Ni4 S9 2.2050(11) . ?
Ni4 S6 2.2067(11) . ?
Ni4 S7 2.2071(12) . ?
Ni5 S9 2.1952(11) . ?
Ni5 S8 2.1991(10) . ?
Ni5 S11 2.2010(11) . ?
Ni5 S10 2.2166(11) . ?
Ni5 Ni6 2.9617(6) . ?
Ni6 S11 2.1933(10) . ?
Ni6 S11 2.1933(10) 2_556 ?
Ni6 S10 2.2234(10) . ?
Ni6 S10 2.2234(10) 2_556 ?
Ni6 Ni5 2.9617(6) 2_556 ?
S1 C10 1.769(2) . ?
S1 Ni1 2.2004(11) 2_556 ?
S2 C20 1.785(2) . ?
S3 C30 1.776(2) . ?
S4 C40 1.792(2) . ?
S5 C50 1.782(3) . ?
S6 C60 1.780(2) . ?
S7 C70 1.625(12) . ?
S7 C70 1.880(8) . ?
S8 C80 1.776(2) . ?
S9 C90 1.776(2) . ?
S10 C100 1.761(9) . ?
S10 C100 1.803(7) . ?
S11 C110 1.721(8) . ?
S11 C110 1.887(9) . ?
C10 C11 1.3900 . ?
C10 C15 1.3900 . ?
C11 C12 1.3900 . ?
C12 C13 1.3900 . ?
C13 C14 1.3900 . ?
C14 C15 1.3900 . ?
C20 C21 1.3900 . ?
C20 C25 1.3900 . ?
C21 C22 1.3900 . ?
C22 C23 1.3900 . ?
C23 C24 1.3900 . ?
C24 C25 1.3900 . ?
C30 C31 1.3900 . ?
C30 C35 1.3900 . ?
C31 C32 1.3900 . ?
C32 C33 1.3900 . ?
C33 C34 1.3900 . ?
C34 C35 1.3900 . ?
C40 C41 1.3900 . ?
C40 C45 1.3900 . ?
C41 C42 1.3900 . ?
C42 C43 1.3900 . ?
C43 C44 1.3900 . ?
C44 C45 1.3900 . ?
C50 C51 1.3900 . ?
C50 C55 1.3900 . ?
C51 C52 1.3900 . ?
C52 C53 1.3900 . ?
C53 C54 1.3900 . ?
C54 C55 1.3900 . ?
C60 C61 1.3900 . ?
C60 C65 1.3900 . ?
C61 C62 1.3900 . ?
C62 C63 1.3900 . ?
C63 C64 1.3900 . ?
C64 C65 1.3900 . ?
C70 C71 1.3900 . ?
C70 C75 1.3900 . ?
C71 C72 1.3900 . ?
C72 C73 1.3900 . ?
C73 C74 1.3900 . ?
C74 C75 1.3900 . ?
C70 C71 1.3900 . ?
C70 C75 1.3900 . ?
C71 C72 1.3900 . ?
C72 C73 1.3900 . ?
C73 C74 1.3900 . ?
C74 C75 1.3900 . ?
C80 C81 1.3900 . ?
C80 C85 1.3900 . ?
C81 C82 1.3900 . ?
C82 C83 1.3900 . ?
C83 C84 1.3900 . ?
C84 C85 1.3900 . ?
C90 C91 1.3900 . ?
C90 C95 1.3900 . ?
C91 C92 1.3900 . ?
C92 C93 1.3900 . ?
C93 C94 1.3900 . ?
C94 C95 1.3900 . ?
C100 C101 1.3900 . ?
C100 C105 1.3900 . ?
C101 C102 1.3900 . ?
C102 C103 1.3900 . ?
C103 C104 1.3900 . ?
C104 C105 1.3900 . ?
C100 C101 1.3900 . ?
C100 C105 1.3900 . ?
C101 C102 1.3900 . ?
C102 C103 1.3900 . ?
C103 C104 1.3900 . ?
C104 C105 1.3900 . ?
C110 C111 1.3900 . ?
C110 C115 1.3900 . ?
C111 C112 1.3900 . ?
C112 C113 1.3900 . ?
C113 C114 1.3900 . ?
C114 C115 1.3900 . ?
C110 C111 1.3900 . ?
C110 C115 1.3900 . ?
C111 C112 1.3900 . ?
C112 C113 1.3900 . ?
C113 C114 1.3900 . ?
C114 C115 1.3900 . ?
C1S C5S 1.536(11) . ?
C1S C3S 1.638(15) . ?
C2S C5S 1.526(16) . ?
C2S C4S 1.584(15) . ?
C3S C4S 1.607(16) . ?
C10S C11S 1.038(16) 2_556 ?
C10S C13S 1.093(18) 2_556 ?
C10S C12S 1.524(9) 2_556 ?
C10S C10S 1.66(2) 2_556 ?
C11S C13S 1.511(8) . ?
C11S C12S 1.547(9) 2_556 ?
C12S C13S 1.507(9) . ?
C12S C10S 1.524(9) 2_556 ?
C20S C22S 1.501(9) . ?
C20S C21S 1.553(9) . ?
C21S C23S 1.01(3) 2_556 ?
C22S C22S 1.518(10) 2_556 ?
C23S C20S 1.01(3) 2_556 ?
C23S C21S 1.01(3) 2_556 ?
C23S C22S 1.564(10) 2_556 ?
C23S C23S 1.80(3) 2_556 ?
C30S C31S 1.528(11) . ?
C30S C32S 1.532(12) . ?
C31S C34S 1.499(16) . ?
C32S C33S 1.499(17) . ?
C33S C34S 1.524(18) . ?
C33P C34P 1.471(15) . ?
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
S3 Ni2 Ni3 S5 -65.25(6) . . . . ?
S2 Ni2 Ni3 S5 -177.61(6) . . . . ?
S4 Ni2 Ni3 S5 120.40(6) . . . . ?
S3 Ni2 Ni3 S6 109.32(6) . . . . ?
S5 Ni2 Ni3 S6 174.57(6) . . . . ?
S2 Ni2 Ni3 S6 -3.04(6) . . . . ?
S4 Ni2 Ni3 S6 -65.03(5) . . . . ?
S3 Ni2 Ni3 S4 174.35(6) . . . . ?
S5 Ni2 Ni3 S4 -120.40(6) . . . . ?
S2 Ni2 Ni3 S4 61.99(5) . . . . ?
S3 Ni2 Ni3 S7 -3.61(7) . . . . ?
S5 Ni2 Ni3 S7 61.64(6) . . . . ?
S2 Ni2 Ni3 S7 -115.97(6) . . . . ?
S4 Ni2 Ni3 S7 -177.96(6) . . . . ?
S3 Ni2 Ni3 Ni4 52.89(5) . . . . ?
S5 Ni2 Ni3 Ni4 118.14(4) . . . . ?
S2 Ni2 Ni3 Ni4 -59.47(5) . . . . ?
S4 Ni2 Ni3 Ni4 -121.46(5) . . . . ?
S5 Ni3 Ni4 S8 107.53(6) . . . . ?
S6 Ni3 Ni4 S8 -66.42(6) . . . . ?
S4 Ni3 Ni4 S8 -5.83(7) . . . . ?
S7 Ni3 Ni4 S8 173.54(6) . . . . ?
Ni2 Ni3 Ni4 S8 51.07(5) . . . . ?
S5 Ni3 Ni4 S9 -3.30(6) . . . . ?
S6 Ni3 Ni4 S9 -177.25(6) . . . . ?
S4 Ni3 Ni4 S9 -116.65(6) . . . . ?
S7 Ni3 Ni4 S9 62.71(6) . . . . ?
Ni2 Ni3 Ni4 S9 -59.76(5) . . . . ?
S5 Ni3 Ni4 S6 173.95(6) . . . . ?
S4 Ni3 Ni4 S6 60.60(6) . . . . ?
S7 Ni3 Ni4 S6 -120.04(6) . . . . ?
Ni2 Ni3 Ni4 S6 117.49(5) . . . . ?
S5 Ni3 Ni4 S7 -66.01(6) . . . . ?
S6 Ni3 Ni4 S7 120.04(6) . . . . ?
S4 Ni3 Ni4 S7 -179.36(6) . . . . ?
Ni2 Ni3 Ni4 S7 -122.47(5) . . . . ?
S9 Ni5 Ni6 S11 -55.26(6) . . . . ?
S8 Ni5 Ni6 S11 -170.92(6) . . . . ?
S10 Ni5 Ni6 S11 127.18(6) . . . . ?
S9 Ni5 Ni6 S11 124.03(6) . . . 2_556 ?
S8 Ni5 Ni6 S11 8.37(7) . . . 2_556 ?
S11 Ni5 Ni6 S11 179.29(7) . . . 2_556 ?
S10 Ni5 Ni6 S11 -53.53(5) . . . 2_556 ?
S9 Ni5 Ni6 S10 177.56(6) . . . . ?
S8 Ni5 Ni6 S10 61.90(5) . . . . ?
S11 Ni5 Ni6 S10 -127.18(6) . . . . ?
S9 Ni5 Ni6 S10 -3.98(7) . . . 2_556 ?
S8 Ni5 Ni6 S10 -119.63(6) . . . 2_556 ?
S11 Ni5 Ni6 S10 51.29(6) . . . 2_556 ?
S10 Ni5 Ni6 S10 178.47(7) . . . 2_556 ?
S9 Ni5 Ni6 Ni5 60.45(4) . . . 2_556 ?
S8 Ni5 Ni6 Ni5 -55.21(4) . . . 2_556 ?
S11 Ni5 Ni6 Ni5 115.71(4) . . . 2_556 ?
S10 Ni5 Ni6 Ni5 -117.11(4) . . . 2_556 ?
S2 Ni1 S1 C10 18.18(13) . . . . ?
S3 Ni1 S1 C10 -112.7(7) . . . . ?
S1 Ni1 S1 C10 -161.84(12) 2_556 . . . ?
Ni1 Ni1 S1 C10 -114.15(13) 2_556 . . . ?
S2 Ni1 S1 Ni1 132.32(4) . . . 2_556 ?
S3 Ni1 S1 Ni1 1.5(7) . . . 2_556 ?
S1 Ni1 S1 Ni1 -47.69(5) 2_556 . . 2_556 ?
S3 Ni1 S2 C20 -125.63(12) . . . . ?
S1 Ni1 S2 C20 57.2(9) 2_556 . . . ?
S1 Ni1 S2 C20 57.41(12) . . . . ?
Ni1 Ni1 S2 C20 103.00(11) 2_556 . . . ?
S3 Ni1 S2 Ni2 -17.03(4) . . . . ?
S1 Ni1 S2 Ni2 165.8(8) 2_556 . . . ?
S1 Ni1 S2 Ni2 166.01(4) . . . . ?
Ni1 Ni1 S2 Ni2 -148.40(3) 2_556 . . . ?
S3 Ni2 S2 C20 125.55(10) . . . . ?
S5 Ni2 S2 C20 -115.4(4) . . . . ?
S4 Ni2 S2 C20 -57.49(10) . . . . ?
Ni3 Ni2 S2 C20 -99.82(10) . . . . ?
S3 Ni2 S2 Ni1 16.99(4) . . . . ?
S5 Ni2 S2 Ni1 136.1(4) . . . . ?
S4 Ni2 S2 Ni1 -166.05(4) . . . . ?
Ni3 Ni2 S2 Ni1 151.61(3) . . . . ?
S2 Ni1 S3 C30 126.62(12) . . . . ?
S1 Ni1 S3 C30 -53.54(12) 2_556 . . . ?
S1 Ni1 S3 C30 -102.1(7) . . . . ?
Ni1 Ni1 S3 C30 -100.72(12) 2_556 . . . ?
S2 Ni1 S3 Ni2 17.09(4) . . . . ?
S1 Ni1 S3 Ni2 -163.07(4) 2_556 . . . ?
S1 Ni1 S3 Ni2 148.4(6) . . . . ?
Ni1 Ni1 S3 Ni2 149.74(3) 2_556 . . . ?
S5 Ni2 S3 C30 59.63(12) . . . . ?
S2 Ni2 S3 C30 -126.38(12) . . . . ?
S4 Ni2 S3 C30 -171.1(6) . . . . ?
Ni3 Ni2 S3 C30 104.05(12) . . . . ?
S5 Ni2 S3 Ni1 169.03(4) . . . . ?
S2 Ni2 S3 Ni1 -16.97(4) . . . . ?
S4 Ni2 S3 Ni1 -61.7(6) . . . . ?
Ni3 Ni2 S3 Ni1 -146.54(3) . . . . ?
S5 Ni3 S4 C40 60.34(12) . . . . ?
S6 Ni3 S4 C40 -125.92(12) . . . . ?
S7 Ni3 S4 C40 175(69) . . . . ?
Ni2 Ni3 S4 C40 101.69(13) . . . . ?
Ni4 Ni3 S4 C40 -167.72(12) . . . . ?
S5 Ni3 S4 Ni2 -41.35(4) . . . . ?
S6 Ni3 S4 Ni2 132.39(4) . . . . ?
S7 Ni3 S4 Ni2 73.4(19) . . . . ?
Ni4 Ni3 S4 Ni2 90.59(4) . . . . ?
S3 Ni2 S4 C40 166.0(6) . . . . ?
S5 Ni2 S4 C40 -64.13(11) . . . . ?
S2 Ni2 S4 C40 121.64(11) . . . . ?
Ni3 Ni2 S4 C40 -105.42(11) . . . . ?
S3 Ni2 S4 Ni3 -88.5(6) . . . . ?
S5 Ni2 S4 Ni3 41.29(4) . . . . ?
S2 Ni2 S4 Ni3 -132.94(4) . . . . ?
S6 Ni3 S5 C50 65.0(5) . . . . ?
S4 Ni3 S5 C50 151.40(14) . . . . ?
S7 Ni3 S5 C50 -27.10(14) . . . . ?
Ni2 Ni3 S5 C50 109.85(14) . . . . ?
Ni4 Ni3 S5 C50 17.38(14) . . . . ?
S6 Ni3 S5 Ni2 -44.9(4) . . . . ?
S4 Ni3 S5 Ni2 41.55(4) . . . . ?
S7 Ni3 S5 Ni2 -136.94(4) . . . . ?
Ni4 Ni3 S5 Ni2 -92.47(4) . . . . ?
S3 Ni2 S5 C50 24.50(14) . . . . ?
S2 Ni2 S5 C50 -93.7(4) . . . . ?
S4 Ni2 S5 C50 -152.13(13) . . . . ?
Ni3 Ni2 S5 C50 -110.67(14) . . . . ?
S3 Ni2 S5 Ni3 135.17(4) . . . . ?
S2 Ni2 S5 Ni3 17.0(4) . . . . ?
S4 Ni2 S5 Ni3 -41.46(4) . . . . ?
S5 Ni3 S6 C60 58.8(5) . . . . ?
S4 Ni3 S6 C60 -26.81(11) . . . . ?
S7 Ni3 S6 C60 151.77(11) . . . . ?
Ni2 Ni3 S6 C60 17.34(11) . . . . ?
Ni4 Ni3 S6 C60 110.22(11) . . . . ?
S5 Ni3 S6 Ni4 -51.4(4) . . . . ?
S4 Ni3 S6 Ni4 -137.03(4) . . . . ?
S7 Ni3 S6 Ni4 41.56(4) . . . . ?
Ni2 Ni3 S6 Ni4 -92.88(4) . . . . ?
S8 Ni4 S6 C60 24.24(11) . . . . ?
S9 Ni4 S6 C60 -88.2(5) . . . . ?
S7 Ni4 S6 C60 -151.76(11) . . . . ?
Ni3 Ni4 S6 C60 -110.10(11) . . . . ?
S8 Ni4 S6 Ni3 134.34(4) . . . . ?
S9 Ni4 S6 Ni3 21.9(5) . . . . ?
S7 Ni4 S6 Ni3 -41.66(4) . . . . ?
S8 Ni4 S7 C70 163.8(10) . . . . ?
S9 Ni4 S7 C70 116.8(9) . . . . ?
S6 Ni4 S7 C70 -68.6(9) . . . . ?
Ni3 Ni4 S7 C70 -110.1(9) . . . . ?
S8 Ni4 S7 C70 171.2(6) . . . . ?
S9 Ni4 S7 C70 124.3(3) . . . . ?
S6 Ni4 S7 C70 -61.2(3) . . . . ?
Ni3 Ni4 S7 C70 -102.6(3) . . . . ?
S8 Ni4 S7 Ni3 -86.1(5) . . . . ?
S9 Ni4 S7 Ni3 -133.11(4) . . . . ?
S6 Ni4 S7 Ni3 41.46(4) . . . . ?
S5 Ni3 S7 C70 -119.3(8) . . . . ?
S6 Ni3 S7 C70 67.0(8) . . . . ?
S4 Ni3 S7 C70 126(2) . . . . ?
Ni2 Ni3 S7 C70 -161.8(8) . . . . ?
Ni4 Ni3 S7 C70 108.5(8) . . . . ?
S5 Ni3 S7 C70 -127.0(3) . . . . ?
S6 Ni3 S7 C70 59.2(3) . . . . ?
S4 Ni3 S7 C70 118.4(19) . . . . ?
Ni2 Ni3 S7 C70 -169.5(3) . . . . ?
Ni4 Ni3 S7 C70 100.8(3) . . . . ?
S5 Ni3 S7 Ni4 132.14(4) . . . . ?
S6 Ni3 S7 Ni4 -41.58(4) . . . . ?
S4 Ni3 S7 Ni4 17.6(19) . . . . ?
Ni2 Ni3 S7 Ni4 89.68(5) . . . . ?
S9 Ni4 S8 C80 -139.39(11) . . . . ?
S6 Ni4 S8 C80 46.26(11) . . . . ?
S7 Ni4 S8 C80 173.2(5) . . . . ?
Ni3 Ni4 S8 C80 91.25(11) . . . . ?
S9 Ni4 S8 Ni5 -22.34(4) . . . . ?
S6 Ni4 S8 Ni5 163.30(4) . . . . ?
S7 Ni4 S8 Ni5 -69.7(5) . . . . ?
Ni3 Ni4 S8 Ni5 -151.70(3) . . . . ?
S9 Ni5 S8 C80 136.46(12) . . . . ?
S11 Ni5 S8 C80 -138.5(3) . . . . ?
S10 Ni5 S8 C80 -45.03(12) . . . . ?
Ni6 Ni5 S8 C80 -86.61(12) . . . . ?
S9 Ni5 S8 Ni4 22.45(4) . . . . ?
S11 Ni5 S8 Ni4 107.5(3) . . . . ?
S10 Ni5 S8 Ni4 -159.05(4) . . . . ?
Ni6 Ni5 S8 Ni4 159.38(3) . . . . ?
S8 Ni5 S9 C90 -134.16(12) . . . . ?
S11 Ni5 S9 C90 54.39(12) . . . . ?
S10 Ni5 S9 C90 173(24) . . . . ?
Ni6 Ni5 S9 C90 92.07(12) . . . . ?
S8 Ni5 S9 Ni4 -22.24(4) . . . . ?
S11 Ni5 S9 Ni4 166.30(4) . . . . ?
S10 Ni5 S9 Ni4 -75.6(14) . . . . ?
Ni6 Ni5 S9 Ni4 -156.01(3) . . . . ?
S8 Ni4 S9 C90 133.43(11) . . . . ?
S6 Ni4 S9 C90 -113.2(4) . . . . ?
S7 Ni4 S9 C90 -50.24(12) . . . . ?
Ni3 Ni4 S9 C90 -92.99(11) . . . . ?
S8 Ni4 S9 Ni5 22.37(4) . . . . ?
S6 Ni4 S9 Ni5 135.7(4) . . . . ?
S7 Ni4 S9 Ni5 -161.30(4) . . . . ?
Ni3 Ni4 S9 Ni5 155.95(3) . . . . ?
S9 Ni5 S10 C100 175(56) . . . . ?
S8 Ni5 S10 C100 122.1(4) . . . . ?
S11 Ni5 S10 C100 -66.4(4) . . . . ?
Ni6 Ni5 S10 C100 -102.7(4) . . . . ?
S9 Ni5 S10 C100 175(56) . . . . ?
S8 Ni5 S10 C100 122.1(4) . . . . ?
S11 Ni5 S10 C100 -66.4(4) . . . . ?
Ni6 Ni5 S10 C100 -102.7(4) . . . . ?
S9 Ni5 S10 Ni6 -82.1(14) . . . . ?
S8 Ni5 S10 Ni6 -135.18(4) . . . . ?
S11 Ni5 S10 Ni6 36.27(4) . . . . ?
S11 Ni6 S10 C100 68.2(5) . . . . ?
S11 Ni6 S10 C100 -112.4(5) 2_556 . . . ?
S10 Ni6 S10 C100 -22.2(5) 2_556 . . . ?
Ni5 Ni6 S10 C100 104.6(5) . . . . ?
Ni5 Ni6 S10 C100 -148.0(5) 2_556 . . . ?
S11 Ni6 S10 C100 66.4(3) . . . . ?
S11 Ni6 S10 C100 -114.3(3) 2_556 . . . ?
S10 Ni6 S10 C100 -24.0(3) 2_556 . . . ?
Ni5 Ni6 S10 C100 102.8(3) . . . . ?
Ni5 Ni6 S10 C100 -149.8(3) 2_556 . . . ?
S11 Ni6 S10 Ni5 -36.42(4) . . . . ?
S11 Ni6 S10 Ni5 142.93(4) 2_556 . . . ?
S10 Ni6 S10 Ni5 -126.83(3) 2_556 . . . ?
Ni5 Ni6 S10 Ni5 107.37(5) 2_556 . . . ?
S11 Ni6 S11 C110 56.6(6) 2_556 . . . ?
S10 Ni6 S11 C110 147.3(6) . . . . ?
S10 Ni6 S11 C110 -34.1(6) 2_556 . . . ?
Ni5 Ni6 S11 C110 110.7(6) . . . . ?
Ni5 Ni6 S11 C110 2.9(6) 2_556 . . . ?
S11 Ni6 S11 C110 48.5(5) 2_556 . . . ?
S10 Ni6 S11 C110 139.3(5) . . . . ?
S10 Ni6 S11 C110 -42.2(5) 2_556 . . . ?
Ni5 Ni6 S11 C110 102.6(5) . . . . ?
Ni5 Ni6 S11 C110 -5.1(5) 2_556 . . . ?
S11 Ni6 S11 Ni5 -54.11(9) 2_556 . . . ?
S10 Ni6 S11 Ni5 36.64(4) . . . . ?
S10 Ni6 S11 Ni5 -144.78(4) 2_556 . . . ?
Ni5 Ni6 S11 Ni5 -107.74(5) 2_556 . . . ?
S9 Ni5 S11 C110 25.9(5) . . . . ?
S8 Ni5 S11 C110 -57.9(6) . . . . ?
S10 Ni5 S11 C110 -152.4(5) . . . . ?
Ni6 Ni5 S11 C110 -115.7(5) . . . . ?
S9 Ni5 S11 C110 37.7(4) . . . . ?
S8 Ni5 S11 C110 -46.1(5) . . . . ?
S10 Ni5 S11 C110 -140.6(4) . . . . ?
Ni6 Ni5 S11 C110 -103.8(4) . . . . ?
S9 Ni5 S11 Ni6 141.59(4) . . . . ?
S8 Ni5 S11 Ni6 57.8(3) . . . . ?
S10 Ni5 S11 Ni6 -36.77(4) . . . . ?
Ni1 S1 C10 C11 132.23(16) 2_556 . . . ?
Ni1 S1 C10 C11 -136.68(16) . . . . ?
Ni1 S1 C10 C15 -47.2(2) 2_556 . . . ?
Ni1 S1 C10 C15 43.9(2) . . . . ?
C15 C10 C11 C12 0.0 . . . . ?
S1 C10 C11 C12 -179.5(2) . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C13 C14 C15 C10 0.0 . . . . ?
C11 C10 C15 C14 0.0 . . . . ?
S1 C10 C15 C14 179.4(3) . . . . ?
Ni1 S2 C20 C21 20.8(2) . . . . ?
Ni2 S2 C20 C21 -78.76(19) . . . . ?
Ni1 S2 C20 C25 -159.54(16) . . . . ?
Ni2 S2 C20 C25 100.92(17) . . . . ?
C25 C20 C21 C22 0.0 . . . . ?
S2 C20 C21 C22 179.7(2) . . . . ?
C20 C21 C22 C23 0.0 . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C22 C23 C24 C25 0.0 . . . . ?
C23 C24 C25 C20 0.0 . . . . ?
C21 C20 C25 C24 0.0 . . . . ?
S2 C20 C25 C24 -179.7(2) . . . . ?
Ni1 S3 C30 C31 138.41(17) . . . . ?
Ni2 S3 C30 C31 -121.39(17) . . . . ?
Ni1 S3 C30 C35 -37.3(2) . . . . ?
Ni2 S3 C30 C35 62.9(2) . . . . ?
C35 C30 C31 C32 0.0 . . . . ?
S3 C30 C31 C32 -175.8(3) . . . . ?
C30 C31 C32 C33 0.0 . . . . ?
C31 C32 C33 C34 0.0 . . . . ?
C32 C33 C34 C35 0.0 . . . . ?
C33 C34 C35 C30 0.0 . . . . ?
C31 C30 C35 C34 0.0 . . . . ?
S3 C30 C35 C34 175.7(3) . . . . ?
Ni3 S4 C40 C41 -138.67(17) . . . . ?
Ni2 S4 C40 C41 -54.30(19) . . . . ?
Ni3 S4 C40 C45 46.0(2) . . . . ?
Ni2 S4 C40 C45 130.33(18) . . . . ?
C45 C40 C41 C42 0.0 . . . . ?
S4 C40 C41 C42 -175.4(3) . . . . ?
C40 C41 C42 C43 0.0 . . . . ?
C41 C42 C43 C44 0.0 . . . . ?
C42 C43 C44 C45 0.0 . . . . ?
C43 C44 C45 C40 0.0 . . . . ?
C41 C40 C45 C44 0.0 . . . . ?
S4 C40 C45 C44 175.3(3) . . . . ?
Ni3 S5 C50 C51 135.93(18) . . . . ?
Ni2 S5 C50 C51 -134.88(18) . . . . ?
Ni3 S5 C50 C55 -47.1(3) . . . . ?
Ni2 S5 C50 C55 42.1(3) . . . . ?
C55 C50 C51 C52 0.0 . . . . ?
S5 C50 C51 C52 177.1(3) . . . . ?
C50 C51 C52 C53 0.0 . . . . ?
C51 C52 C53 C54 0.0 . . . . ?
C52 C53 C54 C55 0.0 . . . . ?
C53 C54 C55 C50 0.0 . . . . ?
C51 C50 C55 C54 0.0 . . . . ?
S5 C50 C55 C54 -176.9(3) . . . . ?
Ni3 S6 C60 C61 134.60(13) . . . . ?
Ni4 S6 C60 C61 -136.25(14) . . . . ?
Ni3 S6 C60 C65 -46.30(18) . . . . ?
Ni4 S6 C60 C65 42.84(18) . . . . ?
C65 C60 C61 C62 0.0 . . . . ?
S6 C60 C61 C62 179.1(2) . . . . ?
C60 C61 C62 C63 0.0 . . . . ?
C61 C62 C63 C64 0.0 . . . . ?
C62 C63 C64 C65 0.0 . . . . ?
C63 C64 C65 C60 0.0 . . . . ?
C61 C60 C65 C64 0.0 . . . . ?
S6 C60 C65 C64 -179.1(2) . . . . ?
C70 S7 C70 C71 -78(4) . . . . ?
Ni4 S7 C70 C71 142.9(3) . . . . ?
Ni3 S7 C70 C71 59.1(4) . . . . ?
C70 S7 C70 C75 98(4) . . . . ?
Ni4 S7 C70 C75 -41.0(6) . . . . ?
Ni3 S7 C70 C75 -124.8(5) . . . . ?
C75 C70 C71 C72 0.0 . . . . ?
S7 C70 C71 C72 176.1(6) . . . . ?
C70 C71 C72 C73 0.0 . . . . ?
C71 C72 C73 C74 0.0 . . . . ?
C72 C73 C74 C75 0.0 . . . . ?
C73 C74 C75 C70 0.0 . . . . ?
C71 C70 C75 C74 0.0 . . . . ?
S7 C70 C75 C74 -176.1(6) . . . . ?
C70 S7 C70 C71 87(4) . . . . ?
Ni4 S7 C70 C71 130.0(8) . . . . ?
Ni3 S7 C70 C71 41.7(11) . . . . ?
C70 S7 C70 C75 -95(4) . . . . ?
Ni4 S7 C70 C75 -51.5(13) . . . . ?
Ni3 S7 C70 C75 -139.9(11) . . . . ?
C75 C70 C71 C72 0.0 . . . . ?
S7 C70 C71 C72 178.4(15) . . . . ?
C70 C71 C72 C73 0.0 . . . . ?
C71 C72 C73 C74 0.0 . . . . ?
C72 C73 C74 C75 0.0 . . . . ?
C73 C74 C75 C70 0.0 . . . . ?
C71 C70 C75 C74 0.0 . . . . ?
S7 C70 C75 C74 -178.5(15) . . . . ?
Ni4 S8 C80 C81 27.9(2) . . . . ?
Ni5 S8 C80 C81 -76.27(19) . . . . ?
Ni4 S8 C80 C85 -146.62(14) . . . . ?
Ni5 S8 C80 C85 109.25(16) . . . . ?
C85 C80 C81 C82 0.0 . . . . ?
S8 C80 C81 C82 -174.3(2) . . . . ?
C80 C81 C82 C83 0.0 . . . . ?
C81 C82 C83 C84 0.0 . . . . ?
C82 C83 C84 C85 0.0 . . . . ?
C83 C84 C85 C80 0.0 . . . . ?
C81 C80 C85 C84 0.0 . . . . ?
S8 C80 C85 C84 174.6(2) . . . . ?
Ni5 S9 C90 C91 -157.13(14) . . . . ?
Ni4 S9 C90 C91 101.86(16) . . . . ?
Ni5 S9 C90 C95 18.8(2) . . . . ?
Ni4 S9 C90 C95 -82.22(18) . . . . ?
C95 C90 C91 C92 0.0 . . . . ?
S9 C90 C91 C92 176.0(2) . . . . ?
C90 C91 C92 C93 0.0 . . . . ?
C91 C92 C93 C94 0.0 . . . . ?
C92 C93 C94 C95 0.0 . . . . ?
C93 C94 C95 C90 0.0 . . . . ?
C91 C90 C95 C94 0.0 . . . . ?
S9 C90 C95 C94 -175.8(2) . . . . ?
C100 S10 C100 C101 108(25) . . . . ?
Ni5 S10 C100 C101 107.1(8) . . . . ?
Ni6 S10 C100 C101 19.9(9) . . . . ?
C100 S10 C100 C105 -79(25) . . . . ?
Ni5 S10 C100 C105 -80.0(6) . . . . ?
Ni6 S10 C100 C105 -167.3(6) . . . . ?
C105 C100 C101 C102 0.0 . . . . ?
S10 C100 C101 C102 172.4(11) . . . . ?
C100 C101 C102 C103 0.0 . . . . ?
C101 C102 C103 C104 0.0 . . . . ?
C102 C103 C104 C105 0.0 . . . . ?
C103 C104 C105 C100 0.0 . . . . ?
C101 C100 C105 C104 0.0 . . . . ?
S10 C100 C105 C104 -173.2(10) . . . . ?
C100 S10 C100 C101 -45(24) . . . . ?
Ni5 S10 C100 C101 134.1(5) . . . . ?
Ni6 S10 C100 C101 47.3(5) . . . . ?
C100 S10 C100 C105 129(25) . . . . ?
Ni5 S10 C100 C105 -51.4(5) . . . . ?
Ni6 S10 C100 C105 -138.2(5) . . . . ?
C105 C100 C101 C102 0.0 . . . . ?
S10 C100 C101 C102 174.5(8) . . . . ?
C100 C101 C102 C103 0.0 . . . . ?
C101 C102 C103 C104 0.0 . . . . ?
C102 C103 C104 C105 0.0 . . . . ?
C103 C104 C105 C100 0.0 . . . . ?
C101 C100 C105 C104 0.0 . . . . ?
S10 C100 C105 C104 -174.4(8) . . . . ?
C110 S11 C110 C111 3(4) . . . . ?
Ni6 S11 C110 C111 150.0(7) . . . . ?
Ni5 S11 C110 C111 -122.0(7) . . . . ?
C110 S11 C110 C115 -179(100) . . . . ?
Ni6 S11 C110 C115 -32.1(9) . . . . ?
Ni5 S11 C110 C115 55.9(9) . . . . ?
C115 C110 C111 C112 0.0 . . . . ?
S11 C110 C111 C112 178.0(12) . . . . ?
C110 C111 C112 C113 0.0 . . . . ?
C111 C112 C113 C114 0.0 . . . . ?
C112 C113 C114 C115 0.0 . . . . ?
C113 C114 C115 C110 0.0 . . . . ?
C111 C110 C115 C114 0.0 . . . . ?
S11 C110 C115 C114 -177.8(13) . . . . ?
C110 S11 C110 C111 178(5) . . . . ?
Ni6 S11 C110 C111 142.8(7) . . . . ?
Ni5 S11 C110 C111 -122.8(8) . . . . ?
C110 S11 C110 C115 -3(4) . . . . ?
Ni6 S11 C110 C115 -38.2(10) . . . . ?
Ni5 S11 C110 C115 56.1(9) . . . . ?
C115 C110 C111 C112 0.0 . . . . ?
S11 C110 C111 C112 179.0(13) . . . . ?
C110 C111 C112 C113 0.0 . . . . ?
C111 C112 C113 C114 0.0 . . . . ?
C112 C113 C114 C115 0.0 . . . . ?
C113 C114 C115 C110 0.0 . . . . ?
C111 C110 C115 C114 0.0 . . . . ?
S11 C110 C115 C114 -179.0(13) . . . . ?
C5S C1S C3S C4S -60.0(12) . . . . ?
C1S C3S C4S C2S 42.7(16) . . . . ?
C5S C2S C4S C3S -11(2) . . . . ?
C4S C2S C5S C1S -28(2) . . . . ?
C3S C1S C5S C2S 54.7(16) . . . . ?
C10S C12S C13S C11S 24.3(10) 2_556 . . . ?
C12S C11S C13S C12S -3.1(11) 2_556 . . . ?
C22S C20S C21S C23S -50.6(18) . . . 2_556 ?
C21S C20S C22S C22S -33(2) . . . 2_556 ?
C32S C30S C31S C34S 18(2) . . . . ?
C31S C30S C32S C33S -2(3) . . . . ?
C30S C32S C33S C34S -15(4) . . . . ?
C30S C31S C34S C33S -27(3) . . . . ?
C32S C33S C34S C31S 26(4) . . . . ?
