#------------------------------------------------------------------------------
#$Date: 2016-03-23 14:43:16 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179303 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/00/4320071.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_4320071
loop_
_publ_author_name
'Booyong S. Lim'
'Dmitry V. Fomitchev'
'R. H. Holm'
_publ_contact_author
;
       R.H. Holm
       Department of Chemistry and Chemical Biology
       Harvard University
       Cambridge, MA 02138
       USA
;
_publ_contact_author_email       holm@chemistry.harvard.edu
_publ_contact_author_fax         '+1 (617) 496-9289'
_publ_contact_author_phone       '+1 (617) 495-0853'
_publ_section_title
;
 Nickel Dithiolenes Revisited: Structures and Electron Distribution from
 Density Functional Theory for the Three-Member Electron-Transfer Series
 [Ni(S2C2Me2)2]0,1-,2-
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4257
_journal_page_last               4262
_journal_paper_doi               10.1021/ic010138y
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C24 H52 N2 Ni S4'
_chemical_formula_weight         555.63
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                109.155(2)
_cell_angle_beta                 94.881(2)
_cell_angle_gamma                101.8740(10)
_cell_formula_units_Z            5
_cell_length_a                   8.9920(7)
_cell_length_b                   18.9047(15)
_cell_length_c                   24.5030(18)
_cell_measurement_temperature    293(2)
_cell_volume                     3797.7(5)
_computing_cell_refinement       SMART
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.864
_diffrn_measured_fraction_theta_max 0.864
_diffrn_measurement_device_type  'Bruker SMART CCD area detector system'
_diffrn_measurement_method       'rotation around ο axis, 0.3 deg/frame'
_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  0.0230
_diffrn_reflns_av_sigmaI/netI    0.0475
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            24161
_diffrn_reflns_theta_full        27.74
_diffrn_reflns_theta_max         27.74
_diffrn_reflns_theta_min         1.18
_exptl_absorpt_coefficient_mu    0.928
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'performed by SADABS'
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1510
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.442
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     704
_refine_ls_number_reflns         15462
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0368
_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)+(0.0450P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0864
_refine_ls_wR_factor_ref         0.0957
_reflns_number_gt                10690
_reflns_number_total             15462
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic010138y_3.cif
_cod_data_source_block           bsl85:(Et4N)2[Ni(S2C2Me2)2]
_cod_database_code               4320071
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
Ni1 Ni 0.5000 0.5000 0.0000 0.03448(11) Uani 1 2 d S . .
Ni2 Ni 1.33808(4) 0.923064(18) 0.821038(13) 0.03840(9) Uani 1 1 d . . .
Ni3 Ni 2.16533(4) 0.65721(2) 0.398810(14) 0.04598(10) Uani 1 1 d . . .
S1 S 0.40100(8) 0.43512(4) 0.05272(3) 0.04391(16) Uani 1 1 d . . .
S2 S 0.47045(7) 0.60607(4) 0.06359(3) 0.04133(15) Uani 1 1 d . . .
S3 S 1.37538(8) 0.89892(4) 0.73070(3) 0.04527(16) Uani 1 1 d . . .
S4 S 1.45956(8) 1.04344(4) 0.84321(3) 0.04752(17) Uani 1 1 d . . .
S5 S 1.23460(8) 0.80142(4) 0.80358(3) 0.04596(17) Uani 1 1 d . . .
S6 S 1.25879(8) 0.95412(4) 0.90514(3) 0.04277(16) Uani 1 1 d . . .
S7 S 2.15183(9) 0.56158(5) 0.31703(3) 0.0580(2) Uani 1 1 d . . .
S8 S 2.25129(8) 0.59346(4) 0.44871(3) 0.04895(17) Uani 1 1 d . . .
S9 S 2.12773(9) 0.73212(5) 0.35058(3) 0.0603(2) Uani 1 1 d . . .
S10 S 2.16135(8) 0.74764(5) 0.48090(3) 0.05457(19) Uani 1 1 d . . .
N1 N 0.9264(2) 0.59307(12) 0.13443(9) 0.0430(5) Uani 1 1 d . . .
N2 N 1.4233(2) 1.20023(11) 1.03264(9) 0.0380(5) Uani 1 1 d . . .
N3 N 1.2310(2) 0.62884(11) 0.63172(8) 0.0369(5) Uani 1 1 d . . .
N4 N 1.6457(2) 0.75463(13) 0.41024(9) 0.0464(5) Uani 1 1 d . . .
N5 N 0.9040(2) 0.95431(12) 0.76470(9) 0.0441(5) Uani 1 1 d . . .
C1 C 0.3872(3) 0.50625(14) 0.11897(10) 0.0400(6) Uani 1 1 d . . .
C2 C 0.4198(3) 0.58048(14) 0.12370(10) 0.0389(6) Uani 1 1 d . . .
C3 C 0.3379(3) 0.47538(16) 0.16572(11) 0.0530(7) Uani 1 1 d . . .
H3A H 0.3216 0.5165 0.1982 0.079 Uiso 1 1 calc R . .
H3B H 0.4168 0.4544 0.1787 0.079 Uiso 1 1 calc R . .
H3C H 0.2439 0.4356 0.1501 0.079 Uiso 1 1 calc R . .
C4 C 0.4250(3) 0.64787(15) 0.17838(12) 0.0534(7) Uani 1 1 d . . .
H4A H 0.3733 0.6296 0.2057 0.080 Uiso 1 1 calc R . .
H4B H 0.3747 0.6833 0.1686 0.080 Uiso 1 1 calc R . .
H4C H 0.5304 0.6737 0.1957 0.080 Uiso 1 1 calc R . .
C5 C 1.4564(3) 0.99018(16) 0.72709(11) 0.0452(6) Uani 1 1 d . . .
C6 C 1.4951(3) 1.05225(15) 0.77591(12) 0.0460(6) Uani 1 1 d . . .
C7 C 1.1423(3) 0.79984(15) 0.86412(11) 0.0444(6) Uani 1 1 d . . .
C8 C 1.1541(3) 0.86645(15) 0.90839(11) 0.0416(6) Uani 1 1 d . . .
C9 C 1.4741(3) 0.98964(17) 0.66633(12) 0.0611(8) Uani 1 1 d . . .
H9A H 1.5448 1.0367 0.6690 0.092 Uiso 1 1 calc R . .
H9B H 1.3757 0.9856 0.6453 0.092 Uiso 1 1 calc R . .
H9C H 1.5130 0.9463 0.6460 0.092 Uiso 1 1 calc R . .
C10 C 1.5710(4) 1.13328(16) 0.78047(14) 0.0680(9) Uani 1 1 d . . .
H10A H 1.5942 1.1330 0.7429 0.102 Uiso 1 1 calc R . .
H10B H 1.6645 1.1524 0.8084 0.102 Uiso 1 1 calc R . .
H10C H 1.5025 1.1661 0.7930 0.102 Uiso 1 1 calc R . .
C11 C 1.0563(3) 0.72142(15) 0.86096(12) 0.0589(8) Uani 1 1 d . . .
H11A H 1.0105 0.7260 0.8956 0.088 Uiso 1 1 calc R . .
H11B H 1.1263 0.6888 0.8582 0.088 Uiso 1 1 calc R . .
H11C H 0.9770 0.6992 0.8271 0.088 Uiso 1 1 calc R . .
C12 C 1.0858(3) 0.87513(17) 0.96329(12) 0.0574(8) Uani 1 1 d . . .
H12A H 1.0306 0.8253 0.9621 0.086 Uiso 1 1 calc R . .
H12B H 1.0164 0.9081 0.9663 0.086 Uiso 1 1 calc R . .
H12C H 1.1667 0.8976 0.9966 0.086 Uiso 1 1 calc R . .
C13 C 2.2215(3) 0.49332(16) 0.33918(12) 0.0537(7) Uani 1 1 d . . .
C14 C 2.2625(3) 0.50624(16) 0.39634(11) 0.0491(7) Uani 1 1 d . . .
C15 C 2.1386(3) 0.82150(18) 0.40525(13) 0.0575(8) Uani 1 1 d . . .
C16 C 2.1519(3) 0.82843(17) 0.46133(13) 0.0567(7) Uani 1 1 d . . .
C17 C 2.2307(4) 0.42094(18) 0.28955(12) 0.0727(9) Uani 1 1 d . . .
H17A H 2.2704 0.3873 0.3057 0.109 Uiso 1 1 calc R . .
H17B H 2.2979 0.4354 0.2645 0.109 Uiso 1 1 calc R . .
H17C H 2.1298 0.3946 0.2673 0.109 Uiso 1 1 calc R . .
C18 C 2.3206(3) 0.45229(18) 0.42107(13) 0.0642(8) Uani 1 1 d . . .
H18A H 2.3226 0.4061 0.3897 0.096 Uiso 1 1 calc R . .
H18B H 2.2536 0.4392 0.4466 0.096 Uiso 1 1 calc R . .
H18C H 2.4227 0.4770 0.4427 0.096 Uiso 1 1 calc R . .
C19 C 2.1343(4) 0.8877(2) 0.38327(15) 0.0827(11) Uani 1 1 d . . .
H19A H 2.1415 0.9341 0.4159 0.124 Uiso 1 1 calc R . .
H19B H 2.0393 0.8755 0.3571 0.124 Uiso 1 1 calc R . .
H19C H 2.2193 0.8953 0.3629 0.124 Uiso 1 1 calc R . .
C20 C 2.1600(4) 0.90160(19) 0.51225(14) 0.0791(10) Uani 1 1 d . . .
H20A H 2.1549 0.9427 0.4979 0.119 Uiso 1 1 calc R . .
H20B H 2.2551 0.9152 0.5386 0.119 Uiso 1 1 calc R . .
H20C H 2.0751 0.8933 0.5326 0.119 Uiso 1 1 calc R . .
C21 C 1.0089(4) 0.65936(19) 0.18885(13) 0.0734(9) Uani 1 1 d . . .
H21A H 1.1086 0.6823 0.1816 0.088 Uiso 1 1 calc R . .
H21B H 1.0268 0.6396 0.2200 0.088 Uiso 1 1 calc R . .
C22 C 0.9216(5) 0.7225(2) 0.20957(16) 0.1112(15) Uani 1 1 d . . .
H22A H 0.9807 0.7628 0.2444 0.167 Uiso 1 1 calc R . .
H22B H 0.8237 0.7007 0.2178 0.167 Uiso 1 1 calc R . .
H22C H 0.9059 0.7436 0.1795 0.167 Uiso 1 1 calc R . .
C23 C 1.0295(4) 0.53878(19) 0.12082(14) 0.0711(9) Uani 1 1 d . . .
H23A H 1.0569 0.5274 0.1556 0.085 Uiso 1 1 calc R . .
H23B H 1.1237 0.5648 0.1118 0.085 Uiso 1 1 calc R . .
C24 C 0.9610(5) 0.4630(2) 0.07042(16) 0.1050(14) Uani 1 1 d . . .
H24A H 1.0347 0.4321 0.0646 0.157 Uiso 1 1 calc R . .
H24B H 0.9355 0.4733 0.0354 0.157 Uiso 1 1 calc R . .
H24C H 0.8696 0.4357 0.0794 0.157 Uiso 1 1 calc R . .
C25 C 0.7716(3) 0.5549(2) 0.14319(15) 0.0745(10) Uani 1 1 d . . .
H25A H 0.7184 0.5151 0.1064 0.089 Uiso 1 1 calc R . .
H25B H 0.7114 0.5929 0.1540 0.089 Uiso 1 1 calc R . .
C26 C 0.7804(4) 0.5186(3) 0.19028(18) 0.1148(16) Uani 1 1 d . . .
H26A H 0.6783 0.4939 0.1932 0.172 Uiso 1 1 calc R . .
H26B H 0.8283 0.5580 0.2273 0.172 Uiso 1 1 calc R . .
H26C H 0.8401 0.4809 0.1800 0.172 Uiso 1 1 calc R . .
C27 C 0.8959(3) 0.62010(18) 0.08382(12) 0.0575(8) Uani 1 1 d . . .
H27A H 0.8172 0.6487 0.0914 0.069 Uiso 1 1 calc R . .
H27B H 0.8546 0.5750 0.0486 0.069 Uiso 1 1 calc R . .
C28 C 1.0347(4) 0.6704(2) 0.07225(16) 0.0861(11) Uani 1 1 d . . .
H28A H 1.0051 0.6840 0.0392 0.129 Uiso 1 1 calc R . .
H28B H 1.1132 0.6426 0.0642 0.129 Uiso 1 1 calc R . .
H28C H 1.0739 0.7166 0.1061 0.129 Uiso 1 1 calc R . .
C29 C 1.5652(3) 1.25504(15) 1.02688(12) 0.0509(7) Uani 1 1 d . . .
H29A H 1.5358 1.3001 1.0234 0.061 Uiso 1 1 calc R . .
H29B H 1.6391 1.2723 1.0627 0.061 Uiso 1 1 calc R . .
C30 C 1.6434(4) 1.22193(18) 0.97590(14) 0.0709(9) Uani 1 1 d . . .
H30A H 1.7312 1.2605 0.9758 0.106 Uiso 1 1 calc R . .
H30B H 1.5725 1.2060 0.9400 0.106 Uiso 1 1 calc R . .
H30C H 1.6762 1.1782 0.9794 0.106 Uiso 1 1 calc R . .
C31 C 1.4715(3) 1.13578(14) 1.04843(12) 0.0471(6) Uani 1 1 d . . .
H31A H 1.5096 1.1045 1.0153 0.057 Uiso 1 1 calc R . .
H31B H 1.5565 1.1591 1.0809 0.057 Uiso 1 1 calc R . .
C32 C 1.3488(3) 1.08338(14) 1.06476(12) 0.0496(7) Uani 1 1 d . . .
H32A H 1.3905 1.0448 1.0735 0.074 Uiso 1 1 calc R . .
H32B H 1.2646 1.0588 1.0327 0.074 Uiso 1 1 calc R . .
H32C H 1.3127 1.1130 1.0986 0.074 Uiso 1 1 calc R . .
C33 C 1.3107(3) 1.16388(14) 0.97546(11) 0.0441(6) Uani 1 1 d . . .
H33A H 1.3589 1.1319 0.9463 0.053 Uiso 1 1 calc R . .
H33B H 1.2213 1.1301 0.9812 0.053 Uiso 1 1 calc R . .
C34 C 1.2567(3) 1.21958(16) 0.95145(13) 0.0613(8) Uani 1 1 d . . .
H34A H 1.1869 1.1913 0.9153 0.092 Uiso 1 1 calc R . .
H34B H 1.3437 1.2526 0.9446 0.092 Uiso 1 1 calc R . .
H34C H 1.2050 1.2504 0.9792 0.092 Uiso 1 1 calc R . .
C35 C 1.3454(3) 1.24567(14) 1.07955(11) 0.0439(6) Uani 1 1 d . . .
H35A H 1.3160 1.2858 1.0678 0.053 Uiso 1 1 calc R . .
H35B H 1.2516 1.2113 1.0818 0.053 Uiso 1 1 calc R . .
C36 C 1.4419(4) 1.28285(16) 1.13991(12) 0.0619(8) Uani 1 1 d . . .
H36A H 1.3838 1.3102 1.1668 0.093 Uiso 1 1 calc R . .
H36B H 1.5336 1.3184 1.1387 0.093 Uiso 1 1 calc R . .
H36C H 1.4696 1.2436 1.1525 0.093 Uiso 1 1 calc R . .
C37 C 1.2825(3) 0.56020(14) 0.59373(11) 0.0455(6) Uani 1 1 d . . .
H37A H 1.3146 0.5709 0.5599 0.055 Uiso 1 1 calc R . .
H37B H 1.3719 0.5549 0.6157 0.055 Uiso 1 1 calc R . .
C38 C 1.1628(3) 0.48413(16) 0.57260(12) 0.0616(8) Uani 1 1 d . . .
H38A H 1.2057 0.4441 0.5492 0.092 Uiso 1 1 calc R . .
H38B H 1.0751 0.4878 0.5494 0.092 Uiso 1 1 calc R . .
H38C H 1.1316 0.4721 0.6057 0.092 Uiso 1 1 calc R . .
C39 C 1.3675(3) 0.69838(15) 0.65434(10) 0.0455(6) Uani 1 1 d . . .
H39A H 1.3372 0.7403 0.6824 0.055 Uiso 1 1 calc R . .
H39B H 1.4488 0.6856 0.6751 0.055 Uiso 1 1 calc R . .
C40 C 1.4326(3) 0.72689(16) 0.60837(12) 0.0576(7) Uani 1 1 d . . .
H40A H 1.5192 0.7705 0.6268 0.086 Uiso 1 1 calc R . .
H40B H 1.3548 0.7420 0.5886 0.086 Uiso 1 1 calc R . .
H40C H 1.4650 0.6863 0.5805 0.086 Uiso 1 1 calc R . .
C41 C 1.1697(3) 0.61377(16) 0.68365(11) 0.0532(7) Uani 1 1 d . . .
H41A H 1.1426 0.6599 0.7077 0.064 Uiso 1 1 calc R . .
H41B H 1.0759 0.5726 0.6692 0.064 Uiso 1 1 calc R . .
C42 C 1.2785(4) 0.59186(19) 0.72185(13) 0.0728(9) Uani 1 1 d . . .
H42A H 1.2295 0.5827 0.7531 0.109 Uiso 1 1 calc R . .
H42B H 1.3701 0.6331 0.7380 0.109 Uiso 1 1 calc R . .
H42C H 1.3052 0.5458 0.6988 0.109 Uiso 1 1 calc R . .
C43 C 1.1037(3) 0.64254(16) 0.59532(11) 0.0495(7) Uani 1 1 d . . .
H43A H 1.0156 0.5984 0.5845 0.059 Uiso 1 1 calc R . .
H43B H 1.1382 0.6454 0.5595 0.059 Uiso 1 1 calc R . .
C44 C 1.0520(3) 0.71542(17) 0.62536(13) 0.0642(8) Uani 1 1 d . . .
H44A H 0.9706 0.7196 0.5995 0.096 Uiso 1 1 calc R . .
H44B H 1.1374 0.7597 0.6350 0.096 Uiso 1 1 calc R . .
H44C H 1.0154 0.7129 0.6605 0.096 Uiso 1 1 calc R . .
C45 C 1.5465(3) 0.67673(17) 0.36951(12) 0.0610(8) Uani 1 1 d . . .
H45A H 1.4683 0.6854 0.3443 0.073 Uiso 1 1 calc R . .
H45B H 1.4939 0.6503 0.3929 0.073 Uiso 1 1 calc R . .
C46 C 1.6336(4) 0.6238(2) 0.33102(15) 0.0899(11) Uani 1 1 d . . .
H46A H 1.5625 0.5761 0.3068 0.135 Uiso 1 1 calc R . .
H46B H 1.7093 0.6134 0.3554 0.135 Uiso 1 1 calc R . .
H46C H 1.6838 0.6487 0.3067 0.135 Uiso 1 1 calc R . .
C47 C 1.7351(4) 0.79738(19) 0.37667(14) 0.0668(9) Uani 1 1 d . . .
H47A H 1.8036 0.7675 0.3573 0.080 Uiso 1 1 calc R . .
H47B H 1.7984 0.8463 0.4041 0.080 Uiso 1 1 calc R . .
C48 C 1.6341(5) 0.8133(2) 0.33066(16) 0.1031(13) Uani 1 1 d . . .
H48A H 1.6984 0.8412 0.3113 0.155 Uiso 1 1 calc R . .
H48B H 1.5668 0.8436 0.3495 0.155 Uiso 1 1 calc R . .
H48C H 1.5736 0.7652 0.3024 0.155 Uiso 1 1 calc R . .
C49 C 1.7652(3) 0.74531(19) 0.45282(13) 0.0660(8) Uani 1 1 d . . .
H49A H 1.8313 0.7960 0.4757 0.079 Uiso 1 1 calc R . .
H49B H 1.8289 0.7147 0.4306 0.079 Uiso 1 1 calc R . .
C50 C 1.7014(4) 0.7077(2) 0.49449(15) 0.0910(12) Uani 1 1 d . . .
H50A H 1.7850 0.7046 0.5200 0.137 Uiso 1 1 calc R . .
H50B H 1.6390 0.6566 0.4725 0.137 Uiso 1 1 calc R . .
H50C H 1.6398 0.7379 0.5174 0.137 Uiso 1 1 calc R . .
C51 C 1.5345(4) 0.7967(2) 0.44148(15) 0.0777(10) Uani 1 1 d . . .
H51A H 1.4808 0.7665 0.4623 0.093 Uiso 1 1 calc R . .
H51B H 1.4583 0.7998 0.4124 0.093 Uiso 1 1 calc R . .
C52 C 1.6088(4) 0.8781(2) 0.48478(17) 0.1061(14) Uani 1 1 d . . .
H52A H 1.5309 0.9006 0.5029 0.159 Uiso 1 1 calc R . .
H52B H 1.6593 0.9092 0.4644 0.159 Uiso 1 1 calc R . .
H52C H 1.6830 0.8757 0.5143 0.159 Uiso 1 1 calc R . .
C53 C 0.8135(3) 0.99800(16) 0.80742(12) 0.0526(7) Uani 1 1 d . . .
H53A H 0.7938 1.0400 0.7957 0.063 Uiso 1 1 calc R . .
H53B H 0.7145 0.9634 0.8043 0.063 Uiso 1 1 calc R . .
C54 C 0.8897(4) 1.03113(19) 0.87065(12) 0.0744(10) Uani 1 1 d . . .
H54A H 0.8247 1.0581 0.8942 0.112 Uiso 1 1 calc R . .
H54B H 0.9869 1.0664 0.8747 0.112 Uiso 1 1 calc R . .
H54C H 0.9060 0.9900 0.8834 0.112 Uiso 1 1 calc R . .
C55 C 0.9206(3) 0.88193(16) 0.77571(13) 0.0596(8) Uani 1 1 d . . .
H55A H 0.9703 0.8966 0.8159 0.072 Uiso 1 1 calc R . .
H55B H 0.9883 0.8587 0.7505 0.072 Uiso 1 1 calc R . .
C56 C 0.7718(4) 0.82147(18) 0.76568(16) 0.0850(11) Uani 1 1 d . . .
H56A H 0.7936 0.7780 0.7738 0.128 Uiso 1 1 calc R . .
H56B H 0.7228 0.8050 0.7257 0.128 Uiso 1 1 calc R . .
H56C H 0.7046 0.8431 0.7912 0.128 Uiso 1 1 calc R . .
C57 C 0.8156(3) 0.93555(18) 0.70485(11) 0.0604(8) Uani 1 1 d . . .
H57A H 0.8078 0.9835 0.6998 0.073 Uiso 1 1 calc R . .
H57B H 0.7119 0.9061 0.7027 0.073 Uiso 1 1 calc R . .
C58 C 0.8856(5) 0.8901(2) 0.65464(14) 0.1084(15) Uani 1 1 d . . .
H58A H 0.8224 0.8805 0.6181 0.163 Uiso 1 1 calc R . .
H58B H 0.8913 0.8418 0.6585 0.163 Uiso 1 1 calc R . .
H58C H 0.9873 0.9193 0.6556 0.163 Uiso 1 1 calc R . .
C59 C 1.0667(3) 1.00181(17) 0.77251(13) 0.0579(8) Uani 1 1 d . . .
H59A H 1.1180 1.0119 0.8117 0.070 Uiso 1 1 calc R . .
H59B H 1.1213 0.9714 0.7451 0.070 Uiso 1 1 calc R . .
C60 C 1.0799(4) 1.0780(2) 0.76360(17) 0.0872(11) Uani 1 1 d . . .
H60A H 1.1867 1.1044 0.7697 0.131 Uiso 1 1 calc R . .
H60B H 1.0283 1.1093 0.7910 0.131 Uiso 1 1 calc R . .
H60C H 1.0332 1.0689 0.7244 0.131 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 0.0033 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'
N N 0.0061 0.0033 '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'
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
S1 Ni1 S1 180.00(3) . 2_665 yes
S1 Ni1 S2 89.83(2) . . yes
S1 Ni1 S2 90.17(2) 2_665 . yes
S1 Ni1 S2 90.17(2) . 2_665 yes
S1 Ni1 S2 89.83(2) 2_665 2_665 yes
S2 Ni1 S2 180.00(3) . 2_665 yes
S6 Ni2 S4 89.07(3) . . yes
S6 Ni2 S5 90.23(3) . . yes
S4 Ni2 S5 174.71(3) . . yes
S6 Ni2 S3 168.01(3) . . yes
S4 Ni2 S3 90.06(3) . . yes
S5 Ni2 S3 91.71(3) . . yes
S8 Ni3 S9 168.54(3) . . yes
S8 Ni3 S10 89.14(3) . . yes
S9 Ni3 S10 90.39(3) . . yes
S8 Ni3 S7 90.37(3) . . yes
S9 Ni3 S7 90.97(3) . . yes
S10 Ni3 S7 175.56(3) . . yes
C1 S1 Ni1 104.93(9) . . yes
C2 S2 Ni1 104.77(8) . . yes
C5 S3 Ni2 104.80(9) . . yes
C6 S4 Ni2 104.92(10) . . yes
C7 S5 Ni2 105.23(9) . . yes
C8 S6 Ni2 105.28(8) . . yes
C13 S7 Ni3 104.40(9) . . yes
C14 S8 Ni3 105.37(10) . . yes
C15 S9 Ni3 104.33(10) . . yes
C16 S10 Ni3 104.57(10) . . yes
C25 N1 C23 112.0(2) . . yes
C25 N1 C21 111.1(2) . . yes
C23 N1 C21 106.1(2) . . yes
C25 N1 C27 105.85(19) . . yes
C23 N1 C27 110.5(2) . . yes
C21 N1 C27 111.4(2) . . yes
C35 N2 C33 108.88(18) . . yes
C35 N2 C29 108.45(19) . . yes
C33 N2 C29 110.99(19) . . yes
C35 N2 C31 111.03(19) . . yes
C33 N2 C31 108.26(18) . . yes
C29 N2 C31 109.24(18) . . yes
C43 N3 C39 111.36(19) . . yes
C43 N3 C37 108.46(18) . . yes
C39 N3 C37 108.80(18) . . yes
C43 N3 C41 108.51(19) . . yes
C39 N3 C41 108.55(18) . . yes
C37 N3 C41 111.18(19) . . yes
C47 N4 C51 112.5(2) . . yes
C47 N4 C49 105.5(2) . . yes
C51 N4 C49 111.5(2) . . yes
C47 N4 C45 111.1(2) . . yes
C51 N4 C45 105.1(2) . . yes
C49 N4 C45 111.2(2) . . yes
C57 N5 C59 112.2(2) . . yes
C57 N5 C55 111.5(2) . . yes
C59 N5 C55 105.3(2) . . yes
C57 N5 C53 105.76(19) . . yes
C59 N5 C53 111.1(2) . . yes
C55 N5 C53 111.0(2) . . yes
C2 C1 C3 126.0(2) . . yes
C2 C1 S1 119.26(19) . . yes
C3 C1 S1 114.78(19) . . yes
C1 C2 C4 125.5(2) . . yes
C1 C2 S2 119.88(19) . . yes
C4 C2 S2 114.58(19) . . yes
C6 C5 C9 125.7(3) . . yes
C6 C5 S3 119.6(2) . . yes
C9 C5 S3 114.7(2) . . yes
C5 C6 C10 126.0(3) . . yes
C5 C6 S4 120.0(2) . . yes
C10 C6 S4 114.0(2) . . yes
C8 C7 C11 125.5(2) . . yes
C8 C7 S5 119.3(2) . . yes
C11 C7 S5 115.18(19) . . yes
C7 C8 C12 126.1(2) . . yes
C7 C8 S6 119.9(2) . . yes
C12 C8 S6 114.03(19) . . yes
C14 C13 C17 124.2(3) . . yes
C14 C13 S7 120.5(2) . . yes
C17 C13 S7 115.3(2) . . yes
C13 C14 C18 125.9(3) . . yes
C13 C14 S8 119.3(2) . . yes
C18 C14 S8 114.8(2) . . yes
C16 C15 C19 124.4(3) . . yes
C16 C15 S9 120.5(2) . . yes
C19 C15 S9 115.1(2) . . yes
C15 C16 C20 125.6(3) . . yes
C15 C16 S10 119.6(2) . . yes
C20 C16 S10 114.8(2) . . yes
N1 C21 C22 114.0(3) . . yes
N1 C23 C24 115.1(3) . . yes
N1 C25 C26 113.3(2) . . yes
N1 C27 C28 115.2(2) . . yes
C30 C29 N2 115.4(2) . . yes
C32 C31 N2 116.1(2) . . yes
C34 C33 N2 115.6(2) . . yes
C36 C35 N2 115.0(2) . . yes
C38 C37 N3 115.3(2) . . yes
C40 C39 N3 115.6(2) . . yes
C42 C41 N3 115.4(2) . . yes
N3 C43 C44 114.7(2) . . yes
N4 C45 C46 115.0(2) . . yes
N4 C47 C48 114.0(3) . . yes
N4 C49 C50 115.2(3) . . yes
N4 C51 C52 114.6(3) . . yes
C54 C53 N5 115.5(2) . . yes
N5 C55 C56 115.4(2) . . yes
N5 C57 C58 114.7(2) . . yes
C60 C59 N5 115.1(2) . . yes
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 S1 2.1797(6) . yes
Ni1 S1 2.1797(6) 2_665 yes
Ni1 S2 2.1815(6) . yes
Ni1 S2 2.1815(6) 2_665 yes
Ni2 S6 2.1744(7) . yes
Ni2 S4 2.1753(8) . yes
Ni2 S5 2.1780(8) . yes
Ni2 S3 2.1788(7) . yes
Ni3 S8 2.1759(8) . yes
Ni3 S9 2.1781(8) . yes
Ni3 S10 2.1796(8) . yes
Ni3 S7 2.1884(8) . yes
S1 C1 1.769(2) . yes
S2 C2 1.761(2) . yes
S3 C5 1.763(3) . yes
S4 C6 1.760(3) . yes
S5 C7 1.766(3) . yes
S6 C8 1.760(3) . yes
S7 C13 1.757(3) . yes
S8 C14 1.754(3) . yes
S9 C15 1.756(3) . yes
S10 C16 1.760(3) . yes
N1 C25 1.497(3) . yes
N1 C23 1.498(3) . yes
N1 C21 1.501(3) . yes
N1 C27 1.513(3) . yes
N2 C35 1.512(3) . yes
N2 C33 1.517(3) . yes
N2 C29 1.518(3) . yes
N2 C31 1.523(3) . yes
N3 C43 1.508(3) . yes
N3 C39 1.512(3) . yes
N3 C37 1.514(3) . yes
N3 C41 1.515(3) . yes
N4 C47 1.502(3) . yes
N4 C51 1.508(3) . yes
N4 C49 1.511(3) . yes
N4 C45 1.518(3) . yes
N5 C57 1.501(3) . yes
N5 C59 1.511(3) . yes
N5 C55 1.512(3) . yes
N5 C53 1.515(3) . yes
C1 C2 1.337(3) . yes
C1 C3 1.506(3) . yes
C2 C4 1.505(3) . yes
C5 C6 1.330(4) . yes
C5 C9 1.508(3) . yes
C6 C10 1.506(4) . yes
C7 C8 1.343(3) . yes
C7 C11 1.498(4) . yes
C8 C12 1.500(3) . yes
C13 C14 1.345(4) . yes
C13 C17 1.527(4) . yes
C14 C18 1.500(4) . yes
C15 C16 1.329(4) . yes
C15 C19 1.522(4) . yes
C16 C20 1.512(4) . yes
C21 C22 1.535(4) . yes
C23 C24 1.518(4) . yes
C25 C26 1.529(4) . yes
C27 C28 1.514(4) . yes
C29 C30 1.505(4) . yes
C31 C32 1.498(3) . yes
C33 C34 1.503(3) . yes
C35 C36 1.511(4) . yes
C37 C38 1.508(4) . yes
C39 C40 1.511(3) . yes
C41 C42 1.507(4) . yes
C43 C44 1.520(3) . yes
C45 C46 1.528(4) . yes
C47 C48 1.533(4) . yes
C49 C50 1.512(4) . yes
C51 C52 1.524(4) . yes
C53 C54 1.506(4) . yes
C55 C56 1.512(4) . yes
C57 C58 1.519(4) . yes
C59 C60 1.509(4) . yes
