#------------------------------------------------------------------------------
#$Date: 2019-03-05 10:52:05 +0200 (Tue, 05 Mar 2019) $
#$Revision: 213973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/13/7011315.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_7011315
loop_
_publ_author_name
'Johanna A. W. Verhagen'
'Dianne D. Ellis'
'Martin Lutz'
'Anthony L. Spek'
'Elisabeth Bouwman'
_publ_section_title
;
 Synthesis, characterisation and crystal structures of new nickel
 complexes in S4 coordination spheres; an unprecedented rearrangement
 during ligand synthesis
;
_journal_issue                   7
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              1275
_journal_page_last               1280
_journal_paper_doi               10.1039/b110332f
_journal_year                    2002
_chemical_formula_moiety         'C16 H24 Ni S4'
_chemical_formula_sum            'C16 H24 Ni S4'
_chemical_formula_weight         403.30
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 129.5047(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.2008(2)
_cell_length_b                   17.3926(2)
_cell_length_c                   20.6855(2)
_cell_measurement_reflns_used    114536
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.02
_cell_volume                     3664.44(9)
_computing_cell_refinement       HKL2000
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        HKL2000
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0693
_diffrn_reflns_av_sigmaI/netI    0.0432
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            65338
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    1.506
_exptl_absorpt_correction_T_max  0.83
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.346
_refine_diff_density_min         -0.360
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     387
_refine_ls_number_reflns         8398
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0311
_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)+(0.0303P)²+0.9355P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0627
_refine_ls_wR_factor_ref         0.0685
_reflns_number_gt                6460
_reflns_number_total             8398
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b110332f.txt
_cod_data_source_block           s2399a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'constrained' was replaced with
the value 'constr' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_cell_volume        3664.44(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7011315
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.41106(2) 0.091099(15) 0.248580(15) 0.02055(7) Uani 1 1 d . . .
C4 C 0.4740(2) 0.28306(13) 0.22452(13) 0.0318(5) Uani 1 1 d . . .
H4A H 0.4881 0.2568 0.2716 0.048 Uiso 1 1 calc R . .
H4B H 0.3936 0.3139 0.1943 0.048 Uiso 1 1 calc R . .
H4C H 0.5488 0.3167 0.2457 0.048 Uiso 1 1 calc R . .
C5 C 0.4299(2) 0.26262(13) 0.08852(14) 0.0342(5) Uani 1 1 d . . .
H5A H 0.4979 0.3007 0.1064 0.051 Uiso 1 1 calc R . .
H5B H 0.3444 0.2882 0.0565 0.051 Uiso 1 1 calc R . .
H5C H 0.4277 0.2238 0.0532 0.051 Uiso 1 1 calc R . .
S6 S 0.60666(5) 0.11106(3) 0.28860(3) 0.02855(13) Uani 1 1 d . . .
C7 C 0.5812(2) 0.17254(13) 0.20800(13) 0.0286(5) Uani 1 1 d . . .
H7A H 0.6597 0.2053 0.2337 0.034 Uiso 1 1 calc R . .
H7B H 0.5715 0.1399 0.1651 0.034 Uiso 1 1 calc R . .
C8 C 0.4607(2) 0.22375(12) 0.16549(12) 0.0254(5) Uani 1 1 d . . .
S9 S 0.33163(5) 0.15157(3) 0.13205(3) 0.02255(12) Uani 1 1 d . . .
C10 C 0.18659(19) 0.21133(12) 0.08853(13) 0.0282(5) Uani 1 1 d . . .
H10A H 0.1949 0.2367 0.1345 0.034 Uiso 1 1 calc R . .
H10B H 0.1797 0.2518 0.0522 0.034 Uiso 1 1 calc R . .
C14 C 0.3121(2) 0.12892(13) 0.37054(13) 0.0318(5) Uani 1 1 d . . .
H14A H 0.3449 0.1226 0.4281 0.048 Uiso 1 1 calc R . .
H14B H 0.2348 0.1625 0.3395 0.048 Uiso 1 1 calc R . .
H14C H 0.3808 0.1520 0.3715 0.048 Uiso 1 1 calc R . .
C15 C 0.1600(2) 0.01570(13) 0.31877(13) 0.0321(5) Uani 1 1 d . . .
H15A H 0.1305 -0.0312 0.2849 0.048 Uiso 1 1 calc R . .
H15B H 0.0875 0.0527 0.2912 0.048 Uiso 1 1 calc R . .
H15C H 0.1884 0.0031 0.3743 0.048 Uiso 1 1 calc R . .
S16 S 0.51671(5) 0.02834(3) 0.36687(3) 0.03164(14) Uani 1 1 d . . .
C17 C 0.3900(2) -0.00503(13) 0.37081(13) 0.0288(5) Uani 1 1 d . . .
H17A H 0.3577 -0.0558 0.3431 0.035 Uiso 1 1 calc R . .
H17B H 0.4285 -0.0115 0.4300 0.035 Uiso 1 1 calc R . .
C18 C 0.27463(19) 0.05079(12) 0.32799(12) 0.0239(5) Uani 1 1 d . . .
S19 S 0.23074(5) 0.05626(3) 0.22355(3) 0.02103(11) Uani 1 1 d . . .
C20 C 0.09807(19) 0.12601(13) 0.16888(12) 0.0261(5) Uani 1 1 d . . .
H20A H 0.0375 0.1159 0.1808 0.031 Uiso 1 1 calc R . .
H20B H 0.1342 0.1785 0.1887 0.031 Uiso 1 1 calc R . .
C21 C 0.06540(19) 0.16167(11) 0.03825(12) 0.0233(4) Uani 1 1 d . . .
C22 C 0.02483(19) 0.12032(12) 0.07629(12) 0.0233(4) Uani 1 1 d . . .
C23 C -0.0856(2) 0.07399(13) 0.02733(13) 0.0294(5) Uani 1 1 d . . .
H23 H -0.1115 0.0444 0.0533 0.035 Uiso 1 1 calc R . .
C24 C -0.1587(2) 0.07009(14) -0.05848(14) 0.0346(5) Uani 1 1 d . . .
H24 H -0.2345 0.0383 -0.0913 0.041 Uiso 1 1 calc R . .
C25 C -0.1209(2) 0.11284(14) -0.09639(14) 0.0349(5) Uani 1 1 d . . .
H25 H -0.1714 0.1112 -0.1555 0.042 Uiso 1 1 calc R . .
C26 C -0.0097(2) 0.15783(12) -0.04811(13) 0.0292(5) Uani 1 1 d . . .
H26 H 0.0161 0.1868 -0.0745 0.035 Uiso 1 1 calc R . .
Ni31 Ni 0.03529(2) 0.313665(15) 0.222352(15) 0.02179(7) Uani 1 1 d . . .
C34 C 0.2182(2) 0.49733(13) 0.33679(13) 0.0379(6) Uani 1 1 d . . .
H34A H 0.1324 0.4818 0.3190 0.057 Uiso 1 1 calc R . .
H34B H 0.2060 0.5356 0.2976 0.057 Uiso 1 1 calc R . .
H34C H 0.2710 0.5196 0.3931 0.057 Uiso 1 1 calc R . .
C35 C 0.4203(2) 0.44908(14) 0.36119(14) 0.0378(6) Uani 1 1 d . . .
H35A H 0.4766 0.4724 0.4171 0.057 Uiso 1 1 calc R . .
H35B H 0.4058 0.4859 0.3202 0.057 Uiso 1 1 calc R . .
H35C H 0.4629 0.4029 0.3613 0.057 Uiso 1 1 calc R . .
S36 S 0.14795(6) 0.32343(4) 0.35689(3) 0.03694(15) Uani 1 1 d . . .
C37 C 0.3037(2) 0.36362(14) 0.39423(13) 0.0331(5) Uani 1 1 d . . .
H37A H 0.3502 0.3845 0.4513 0.040 Uiso 1 1 calc R . .
H37B H 0.3585 0.3220 0.3981 0.040 Uiso 1 1 calc R . .
C38 C 0.2886(2) 0.42720(12) 0.33788(12) 0.0271(5) Uani 1 1 d . . .
S39 S 0.18880(5) 0.37758(3) 0.23447(3) 0.02135(11) Uani 1 1 d . . .
C40 C 0.1292(2) 0.45667(11) 0.15975(12) 0.0226(4) Uani 1 1 d . . .
H40A H 0.0491 0.4792 0.1467 0.027 Uiso 1 1 calc R . .
H40B H 0.1969 0.4974 0.1846 0.027 Uiso 1 1 calc R . .
C44 C -0.3182(2) 0.33690(12) 0.06099(14) 0.0289(5) Uani 1 1 d . . .
H44A H -0.3322 0.3779 0.0236 0.043 Uiso 1 1 calc R . .
H44B H -0.2612 0.3558 0.1188 0.043 Uiso 1 1 calc R . .
H44C H -0.4028 0.3211 0.0448 0.043 Uiso 1 1 calc R . .
C45 C -0.3386(2) 0.23769(13) -0.03470(13) 0.0331(5) Uani 1 1 d . . .
H45A H -0.4214 0.2182 -0.0507 0.050 Uiso 1 1 calc R . .
H45B H -0.2920 0.1959 -0.0377 0.050 Uiso 1 1 calc R . .
H45C H -0.3568 0.2790 -0.0731 0.050 Uiso 1 1 calc R . .
S46 S -0.08983(6) 0.23494(4) 0.22628(4) 0.03549(15) Uani 1 1 d . . .
C47 C -0.2169(2) 0.20584(12) 0.11751(13) 0.0294(5) Uani 1 1 d . . .
H47A H -0.1858 0.1602 0.1059 0.035 Uiso 1 1 calc R . .
H47B H -0.2963 0.1906 0.1097 0.035 Uiso 1 1 calc R . .
C48 C -0.2538(2) 0.26874(12) 0.05441(13) 0.0242(5) Uani 1 1 d . . .
S49 S -0.09065(5) 0.29471(3) 0.08716(3) 0.02044(11) Uani 1 1 d . . .
C50 C -0.12552(19) 0.38057(11) 0.02499(12) 0.0212(4) Uani 1 1 d . . .
H50A H -0.2119 0.3752 -0.0316 0.025 Uiso 1 1 calc R . .
H50B H -0.1288 0.4263 0.0521 0.025 Uiso 1 1 calc R . .
C51 C 0.09879(19) 0.42716(11) 0.08082(12) 0.0198(4) Uani 1 1 d . . .
C52 C -0.01974(19) 0.39076(11) 0.01796(12) 0.0193(4) Uani 1 1 d . . .
C53 C -0.0400(2) 0.36301(11) -0.05260(12) 0.0230(4) Uani 1 1 d . . .
H53 H -0.1197 0.3372 -0.0950 0.028 Uiso 1 1 calc R . .
C54 C 0.0545(2) 0.37249(12) -0.06201(13) 0.0260(5) Uani 1 1 d . . .
H54 H 0.0392 0.3538 -0.1107 0.031 Uiso 1 1 calc R . .
C55 C 0.1709(2) 0.40937(12) 0.00003(13) 0.0261(5) Uani 1 1 d . . .
H55 H 0.2356 0.4165 -0.0062 0.031 Uiso 1 1 calc R . .
C56 C 0.1933(2) 0.43585(12) 0.07119(12) 0.0238(4) Uani 1 1 d . . .
H56 H 0.2743 0.4603 0.1140 0.029 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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S19 Ni1 S6 170.72(2) . . ?
S19 Ni1 S16 87.11(2) . . ?
S6 Ni1 S16 84.05(2) . . ?
S19 Ni1 S9 100.75(2) . . ?
S6 Ni1 S9 87.92(2) . . ?
S16 Ni1 S9 171.45(2) . . ?
C8 C4 H4A 109.5 . . ?
C8 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C8 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C8 C5 H5A 109.5 . . ?
C8 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C8 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 S6 Ni1 105.15(7) . . ?
C8 C7 S6 112.86(13) . . ?
C8 C7 H7A 109.0 . . ?
S6 C7 H7A 109.0 . . ?
C8 C7 H7B 109.0 . . ?
S6 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
C4 C8 C7 112.88(17) . . ?
C4 C8 C5 110.79(18) . . ?
C7 C8 C5 110.39(16) . . ?
C4 C8 S9 111.52(14) . . ?
C7 C8 S9 101.15(14) . . ?
C5 C8 S9 109.73(15) . . ?
C10 S9 C8 102.91(10) . . ?
C10 S9 Ni1 115.57(7) . . ?
C8 S9 Ni1 103.35(7) . . ?
C21 C10 S9 109.42(14) . . ?
C21 C10 H10A 109.8 . . ?
S9 C10 H10A 109.8 . . ?
C21 C10 H10B 109.8 . . ?
S9 C10 H10B 109.8 . . ?
H10A C10 H10B 108.2 . . ?
C18 C14 H14A 109.5 . . ?
C18 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C18 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C18 C15 H15A 109.5 . . ?
C18 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C18 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 S16 Ni1 105.02(7) . . ?
C18 C17 S16 112.16(14) . . ?
C18 C17 H17A 109.2 . . ?
S16 C17 H17A 109.2 . . ?
C18 C17 H17B 109.2 . . ?
S16 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
C14 C18 C15 111.16(16) . . ?
C14 C18 C17 113.29(17) . . ?
C15 C18 C17 111.21(17) . . ?
C14 C18 S19 112.03(14) . . ?
C15 C18 S19 109.00(14) . . ?
C17 C18 S19 99.56(13) . . ?
C20 S19 C18 102.90(9) . . ?
C20 S19 Ni1 115.97(7) . . ?
C18 S19 Ni1 104.72(7) . . ?
C22 C20 S19 109.48(13) . . ?
C22 C20 H20A 109.8 . . ?
S19 C20 H20A 109.8 . . ?
C22 C20 H20B 109.8 . . ?
S19 C20 H20B 109.8 . . ?
H20A C20 H20B 108.2 . . ?
C26 C21 C22 118.91(19) . . ?
C26 C21 C10 119.44(18) . . ?
C22 C21 C10 121.64(18) . . ?
C23 C22 C21 119.27(18) . . ?
C23 C22 C20 119.61(18) . . ?
C21 C22 C20 121.12(19) . . ?
C24 C23 C22 121.2(2) . . ?
C24 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C23 C24 C25 119.5(2) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C26 C25 C24 119.8(2) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C25 C26 C21 121.3(2) . . ?
C25 C26 H26 119.3 . . ?
C21 C26 H26 119.3 . . ?
S36 Ni31 S39 89.09(2) . . ?
S36 Ni31 S49 173.93(2) . . ?
S39 Ni31 S49 96.820(19) . . ?
S36 Ni31 S46 85.35(2) . . ?
S39 Ni31 S46 169.53(2) . . ?
S49 Ni31 S46 88.59(2) . . ?
C38 C34 H34A 109.5 . . ?
C38 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C38 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C38 C35 H35A 109.5 . . ?
C38 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C38 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 S36 Ni31 104.03(7) . . ?
C38 C37 S36 113.09(15) . . ?
C38 C37 H37A 109.0 . . ?
S36 C37 H37A 109.0 . . ?
C38 C37 H37B 109.0 . . ?
S36 C37 H37B 109.0 . . ?
H37A C37 H37B 107.8 . . ?
C37 C38 C34 111.94(18) . . ?
C37 C38 C35 111.72(18) . . ?
C34 C38 C35 111.46(19) . . ?
C37 C38 S39 101.24(14) . . ?
C34 C38 S39 112.00(14) . . ?
C35 C38 S39 108.00(14) . . ?
C40 S39 C38 103.39(9) . . ?
C40 S39 Ni31 114.64(7) . . ?
C38 S39 Ni31 107.12(7) . . ?
C51 C40 S39 109.58(13) . . ?
C51 C40 H40A 109.8 . . ?
S39 C40 H40A 109.8 . . ?
C51 C40 H40B 109.8 . . ?
S39 C40 H40B 109.8 . . ?
H40A C40 H40B 108.2 . . ?
C48 C44 H44A 109.5 . . ?
C48 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C48 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C48 C45 H45A 109.5 . . ?
C48 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C48 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 S46 Ni31 104.55(7) . . ?
C48 C47 S46 113.51(15) . . ?
C48 C47 H47A 108.9 . . ?
S46 C47 H47A 108.9 . . ?
C48 C47 H47B 108.9 . . ?
S46 C47 H47B 108.9 . . ?
H47A C47 H47B 107.7 . . ?
C44 C48 C45 111.38(18) . . ?
C44 C48 C47 112.14(16) . . ?
C45 C48 C47 111.73(17) . . ?
C44 C48 S49 111.34(14) . . ?
C45 C48 S49 108.43(13) . . ?
C47 C48 S49 101.35(14) . . ?
C50 S49 C48 103.15(9) . . ?
C50 S49 Ni31 115.03(7) . . ?
C48 S49 Ni31 105.38(7) . . ?
C52 C50 S49 109.30(13) . . ?
C52 C50 H50A 109.8 . . ?
S49 C50 H50A 109.8 . . ?
C52 C50 H50B 109.8 . . ?
S49 C50 H50B 109.8 . . ?
H50A C50 H50B 108.3 . . ?
C56 C51 C52 119.44(17) . . ?
C56 C51 C40 118.34(18) . . ?
C52 C51 C40 122.22(16) . . ?
C53 C52 C51 119.19(17) . . ?
C53 C52 C50 119.30(17) . . ?
C51 C52 C50 121.51(17) . . ?
C54 C53 C52 120.98(19) . . ?
C54 C53 H53 119.5 . . ?
C52 C53 H53 119.5 . . ?
C55 C54 C53 119.49(18) . . ?
C55 C54 H54 120.3 . . ?
C53 C54 H54 120.3 . . ?
C54 C55 C56 120.09(18) . . ?
C54 C55 H55 120.0 . . ?
C56 C55 H55 120.0 . . ?
C55 C56 C51 120.80(19) . . ?
C55 C56 H56 119.6 . . ?
C51 C56 H56 119.6 . . ?
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 S19 2.1756(5) . ?
Ni1 S6 2.1802(6) . ?
Ni1 S16 2.1869(6) . ?
Ni1 S9 2.1909(5) . ?
C4 C8 1.521(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C8 1.528(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
S6 C7 1.823(2) . ?
C7 C8 1.522(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 S9 1.860(2) . ?
S9 C10 1.834(2) . ?
C10 C21 1.507(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C14 C18 1.521(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C18 1.527(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
S16 C17 1.821(2) . ?
C17 C18 1.527(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 S19 1.8492(18) . ?
S19 C20 1.816(2) . ?
C20 C22 1.502(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C26 1.388(3) . ?
C21 C22 1.400(3) . ?
C22 C23 1.387(3) . ?
C23 C24 1.381(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.384(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.378(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
Ni31 S36 2.1725(6) . ?
Ni31 S39 2.1814(5) . ?
Ni31 S49 2.1858(5) . ?
Ni31 S46 2.1864(6) . ?
C34 C38 1.525(3) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C38 1.528(3) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
S36 C37 1.814(2) . ?
C37 C38 1.525(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 S39 1.863(2) . ?
S39 C40 1.8310(19) . ?
C40 C51 1.502(3) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C44 C48 1.514(3) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C48 1.522(3) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
S46 C47 1.825(2) . ?
C47 C48 1.526(3) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 S49 1.8566(19) . ?
S49 C50 1.8283(19) . ?
C50 C52 1.504(2) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C56 1.392(3) . ?
C51 C52 1.397(3) . ?
C52 C53 1.392(3) . ?
C53 C54 1.389(3) . ?
C53 H53 0.9500 . ?
C54 C55 1.383(3) . ?
C54 H54 0.9500 . ?
C55 C56 1.383(3) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
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
S16 Ni1 S6 C7 -176.80(8) . . . . ?
S9 Ni1 S6 C7 6.15(8) . . . . ?
Ni1 S6 C7 C8 29.04(16) . . . . ?
S6 C7 C8 C4 65.8(2) . . . . ?
S6 C7 C8 C5 -169.57(15) . . . . ?
S6 C7 C8 S9 -53.44(16) . . . . ?
C4 C8 S9 C10 54.93(16) . . . . ?
C7 C8 S9 C10 175.16(13) . . . . ?
C5 C8 S9 C10 -68.22(16) . . . . ?
C4 C8 S9 Ni1 -65.70(15) . . . . ?
C7 C8 S9 Ni1 54.53(12) . . . . ?
C5 C8 S9 Ni1 171.15(13) . . . . ?
S19 Ni1 S9 C10 39.69(8) . . . . ?
S6 Ni1 S9 C10 -143.67(8) . . . . ?
S19 Ni1 S9 C8 151.29(7) . . . . ?
S6 Ni1 S9 C8 -32.08(7) . . . . ?
C8 S9 C10 C21 165.20(14) . . . . ?
Ni1 S9 C10 C21 -82.95(14) . . . . ?
S19 Ni1 S16 C17 -3.94(8) . . . . ?
S6 Ni1 S16 C17 178.91(8) . . . . ?
Ni1 S16 C17 C18 -32.42(16) . . . . ?
S16 C17 C18 C14 -63.62(19) . . . . ?
S16 C17 C18 C15 170.31(14) . . . . ?
S16 C17 C18 S19 55.50(16) . . . . ?
C14 C18 S19 C20 -57.12(16) . . . . ?
C15 C18 S19 C20 66.33(16) . . . . ?
C17 C18 S19 C20 -177.17(13) . . . . ?
C14 C18 S19 Ni1 64.51(15) . . . . ?
C15 C18 S19 Ni1 -172.03(13) . . . . ?
C17 C18 S19 Ni1 -55.53(13) . . . . ?
S16 Ni1 S19 C20 144.19(7) . . . . ?
S9 Ni1 S19 C20 -39.21(7) . . . . ?
S16 Ni1 S19 C18 31.58(7) . . . . ?
S9 Ni1 S19 C18 -151.83(7) . . . . ?
C18 S19 C20 C22 -163.45(14) . . . . ?
Ni1 S19 C20 C22 82.89(15) . . . . ?
S9 C10 C21 C26 -97.62(19) . . . . ?
S9 C10 C21 C22 83.7(2) . . . . ?
C26 C21 C22 C23 2.9(3) . . . . ?
C10 C21 C22 C23 -178.41(18) . . . . ?
C26 C21 C22 C20 -176.44(18) . . . . ?
C10 C21 C22 C20 2.3(3) . . . . ?
S19 C20 C22 C23 93.60(19) . . . . ?
S19 C20 C22 C21 -87.1(2) . . . . ?
C21 C22 C23 C24 -2.3(3) . . . . ?
C20 C22 C23 C24 177.05(19) . . . . ?
C22 C23 C24 C25 0.3(3) . . . . ?
C23 C24 C25 C26 1.0(3) . . . . ?
C24 C25 C26 C21 -0.4(3) . . . . ?
C22 C21 C26 C25 -1.6(3) . . . . ?
C10 C21 C26 C25 179.69(19) . . . . ?
S39 Ni31 S36 C37 -8.40(8) . . . . ?
S46 Ni31 S36 C37 162.72(8) . . . . ?
Ni31 S36 C37 C38 41.57(17) . . . . ?
S36 C37 C38 C34 65.1(2) . . . . ?
S36 C37 C38 C35 -169.10(15) . . . . ?
S36 C37 C38 S39 -54.36(16) . . . . ?
C37 C38 S39 C40 165.05(13) . . . . ?
C34 C38 S39 C40 45.63(18) . . . . ?
C35 C38 S39 C40 -77.48(16) . . . . ?
C37 C38 S39 Ni31 43.60(14) . . . . ?
C34 C38 S39 Ni31 -75.82(16) . . . . ?
C35 C38 S39 Ni31 161.08(13) . . . . ?
S36 Ni31 S39 C40 -131.78(7) . . . . ?
S49 Ni31 S39 C40 49.61(7) . . . . ?
S46 Ni31 S39 C40 170.34(14) . . . . ?
S36 Ni31 S39 C38 -17.72(7) . . . . ?
S49 Ni31 S39 C38 163.68(7) . . . . ?
S46 Ni31 S39 C38 -75.60(15) . . . . ?
C38 S39 C40 C51 155.43(14) . . . . ?
Ni31 S39 C40 C51 -88.33(14) . . . . ?
S36 Ni31 S46 C47 179.60(8) . . . . ?
S39 Ni31 S46 C47 -122.23(14) . . . . ?
S49 Ni31 S46 C47 -0.86(8) . . . . ?
Ni31 S46 C47 C48 -33.17(15) . . . . ?
S46 C47 C48 C44 -65.7(2) . . . . ?
S46 C47 C48 C45 168.47(14) . . . . ?
S46 C47 C48 S49 53.18(15) . . . . ?
C44 C48 S49 C50 -51.58(16) . . . . ?
C45 C48 S49 C50 71.29(16) . . . . ?
C47 C48 S49 C50 -170.99(13) . . . . ?
C44 C48 S49 Ni31 69.40(14) . . . . ?
C45 C48 S49 Ni31 -167.72(13) . . . . ?
C47 C48 S49 Ni31 -50.01(13) . . . . ?
S39 Ni31 S49 C50 -49.37(7) . . . . ?
S46 Ni31 S49 C50 139.61(7) . . . . ?
S39 Ni31 S49 C48 -162.26(7) . . . . ?
S46 Ni31 S49 C48 26.73(7) . . . . ?
C48 S49 C50 C52 -157.91(13) . . . . ?
Ni31 S49 C50 C52 87.91(14) . . . . ?
S39 C40 C51 C56 -96.96(18) . . . . ?
S39 C40 C51 C52 82.2(2) . . . . ?
C56 C51 C52 C53 0.8(3) . . . . ?
C40 C51 C52 C53 -178.32(18) . . . . ?
C56 C51 C52 C50 -179.44(18) . . . . ?
C40 C51 C52 C50 1.4(3) . . . . ?
S49 C50 C52 C53 96.07(18) . . . . ?
S49 C50 C52 C51 -83.6(2) . . . . ?
C51 C52 C53 C54 -1.4(3) . . . . ?
C50 C52 C53 C54 178.90(18) . . . . ?
C52 C53 C54 C55 0.6(3) . . . . ?
C53 C54 C55 C56 0.6(3) . . . . ?
C54 C55 C56 C51 -1.2(3) . . . . ?
C52 C51 C56 C55 0.4(3) . . . . ?
C40 C51 C56 C55 179.62(18) . . . . ?
