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#$Date: 2018-09-26 05:29:44 +0200 (Wed 26 de Sep de 2018) $
#$Revision: 211175 $
#$URL: svn://www.crystallography.net/cod/cif/8/00/00/8000034.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_8000034
loop_
_publ_author_name
'Takumi Konno'
'Masafumi Usami'
'Atsushi Toyota'
'Masakazu Hirotsu'
'Tatsuya Kawamoto'
_publ_section_title
;
 Sulfur-bridged Linkage of [Ni(thiolato)2(amine)2]-type Complexes with
 Linear Gold(I) Ions Assisted by Aurophilic Interaction
;
_journal_issue                   8
_journal_name_full               'Chemistry Letters'
_journal_page_first              1146
_journal_paper_doi               10.1246/cl.2005.1146
_journal_volume                  34
_journal_year                    2005
_chemical_formula_sum            'C32 H56 Au4 B4 F16 N8 Ni4 S8'
_chemical_formula_weight         2179.27
_space_group_IT_number           15
_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                 104.8970(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.8755(7)
_cell_length_b                   14.4047(7)
_cell_length_c                   17.8405(6)
_cell_measurement_temperature    296(2)
_cell_volume                     5929.5(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0638
_diffrn_reflns_av_sigmaI/netI    0.0530
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            25453
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    11.465
_exptl_absorpt_correction_T_max  0.3935
_exptl_absorpt_correction_T_min  0.2076
_exptl_crystal_density_diffrn    2.441
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4096
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.498
_refine_diff_density_min         -1.961
_refine_diff_density_rms         0.532
_refine_ls_extinction_coef       0.00062(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         6757
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0903
_refine_ls_R_factor_gt           0.0505
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0676P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1073
_refine_ls_wR_factor_ref         0.1289
_reflns_number_gt                4353
_reflns_number_total             6757
_reflns_threshold_expression     >2sigma(I)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               8000034
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
Au1 Au 1.0000 0.43360(4) 0.2500 0.05135(17) Uani 1 2 d S
Au2 Au 1.0000 0.65311(4) 0.2500 0.05986(18) Uani 1 2 d S
Au3 Au 0.890351(15) 0.53308(3) 0.14493(2) 0.05523(15) Uani 1 1 d .
Ni1 Ni 0.95866(4) 0.38066(9) 0.07796(6) 0.0470(3) Uani 1 1 d .
Ni2 Ni 0.87735(5) 0.69441(10) 0.26418(7) 0.0615(4) Uani 1 1 d .
S1 S 1.04071(9) 0.43222(19) 0.14515(13) 0.0531(6) Uani 1 1 d .
S2 S 0.92327(11) 0.5143(2) 0.03542(13) 0.0617(7) Uani 1 1 d .
S3 S 0.95565(11) 0.6611(2) 0.35115(16) 0.0675(7) Uani 1 1 d .
S4 S 0.84445(10) 0.5532(2) 0.24256(14) 0.0611(7) Uani 1 1 d .
F1 F 0.7726(4) 0.1581(8) 0.1508(6) 0.153(4) Uani 1 1 d .
F2 F 0.7996(5) 0.2514(13) 0.2481(7) 0.265(10) Uani 1 1 d .
F3 F 0.7895(6) 0.3024(13) 0.1319(10) 0.236(7) Uani 1 1 d .
F4 F 0.8603(5) 0.2225(11) 0.1805(6) 0.188(6) Uani 1 1 d .
F5 F 0.8997(4) -0.1119(8) 0.0896(6) 0.148(4) Uani 1 1 d .
F6 F 0.8338(6) -0.0651(10) -0.0108(9) 0.212(6) Uani 1 1 d .
F7 F 0.8637(6) -0.2084(10) -0.0076(8) 0.222(7) Uani 1 1 d .
F8 F 0.9199(7) -0.0975(12) -0.0204(7) 0.216(7) Uani 1 1 d .
N1 N 0.9840(3) 0.2594(6) 0.1060(4) 0.057(2) Uani 1 1 d .
N2 N 0.8906(3) 0.3221(8) 0.0261(5) 0.066(2) Uani 1 1 d .
N3 N 0.8963(5) 0.8207(8) 0.2795(7) 0.090(3) Uani 1 1 d .
N4 N 0.8124(5) 0.7424(12) 0.1919(6) 0.104(4) Uani 1 1 d .
C1 C 1.0803(4) 0.3239(8) 0.1495(6) 0.068(3) Uani 1 1 d .
C2 C 1.0416(4) 0.2421(8) 0.1555(6) 0.069(3) Uani 1 1 d .
C3 C 0.9464(5) 0.1961(9) 0.0804(6) 0.071(3) Uani 1 1 d .
C4 C 0.8890(5) 0.2344(10) 0.0320(6) 0.076(3) Uani 1 1 d .
C5 C 0.9556(7) 0.0962(11) 0.0956(10) 0.121(5) Uani 1 1 d .
C6 C 0.8395(6) 0.1719(13) -0.0036(9) 0.123(6) Uani 1 1 d .
C7 C 0.8399(4) 0.3782(12) -0.0121(7) 0.090(4) Uani 1 1 d .
C8 C 0.8598(5) 0.4666(10) -0.0369(6) 0.081(4) Uani 1 1 d .
C9 C 0.9734(7) 0.7776(12) 0.3905(8) 0.111(5) Uani 1 1 d .
C10 C 0.9518(8) 0.8509(11) 0.3339(11) 0.109(5) Uani 1 1 d .
C11 C 0.8611(9) 0.8783(14) 0.2421(12) 0.125(6) Uani 1 1 d .
C12 C 0.8101(8) 0.8341(14) 0.1891(10) 0.115(7) Uani 1 1 d .
C13 C 0.8648(12) 0.9832(14) 0.2440(18) 0.202(13) Uani 1 1 d .
C14 C 0.7611(9) 0.8853(19) 0.1355(14) 0.205(13) Uani 1 1 d .
C15 C 0.7732(6) 0.6759(16) 0.1445(8) 0.118(7) Uani 1 1 d .
C16 C 0.7713(4) 0.5865(13) 0.1876(8) 0.104(5) Uani 1 1 d .
B1 B 0.8022(9) 0.2356(19) 0.1844(11) 0.123(8) Uani 1 1 d .
B2 B 0.8791(9) -0.1185(18) 0.0093(16) 0.130(8) Uani 1 1 d .
H1 H 1.0934 0.3187 0.1024 0.082 Uiso 1 1 d .
H2 H 1.1138 0.3261 0.1920 0.082 Uiso 1 1 d .
H3 H 1.0397 0.2346 0.2085 0.084 Uiso 1 1 d .
H4 H 1.0566 0.1855 0.1400 0.084 Uiso 1 1 d .
H5 H 0.8168 0.3472 -0.0559 0.106 Uiso 1 1 d .
H6 H 0.8168 0.3917 0.0232 0.106 Uiso 1 1 d .
H7 H 0.8293 0.5121 -0.0458 0.093 Uiso 1 1 d .
H8 H 0.8704 0.4579 -0.0849 0.093 Uiso 1 1 d .
H9 H 0.9571 0.7851 0.4346 0.129 Uiso 1 1 d .
H10 H 1.0149 0.7820 0.4102 0.129 Uiso 1 1 d .
H11 H 0.9814 0.8643 0.3088 0.121 Uiso 1 1 d .
H12 H 0.9464 0.9058 0.3630 0.121 Uiso 1 1 d .
H13 H 0.7337 0.6979 0.1276 0.130 Uiso 1 1 d .
H14 H 0.7845 0.6587 0.0978 0.130 Uiso 1 1 d .
H15 H 0.7548 0.5354 0.1537 0.118 Uiso 1 1 d .
H16 H 0.7474 0.5936 0.2237 0.118 Uiso 1 1 d .
H17 H 0.9225 0.0607 0.0710 0.141 Uiso 1 1 d .
H18 H 0.9880 0.0743 0.0771 0.141 Uiso 1 1 d .
H19 H 0.9649 0.0836 0.1505 0.141 Uiso 1 1 d .
H20 H 0.8070 0.1856 0.0147 0.153 Uiso 1 1 d .
H21 H 0.8305 0.1756 -0.0583 0.153 Uiso 1 1 d .
H22 H 0.8509 0.1075 0.0107 0.153 Uiso 1 1 d .
H23 H 0.8670 1.0053 0.2973 0.225 Uiso 1 1 d .
H24 H 0.8986 1.0049 0.2314 0.225 Uiso 1 1 d .
H25 H 0.8314 1.0090 0.2113 0.225 Uiso 1 1 d .
H26 H 0.7650 0.9513 0.1373 0.247 Uiso 1 1 d .
H27 H 0.7582 0.8684 0.0801 0.247 Uiso 1 1 d .
H28 H 0.7240 0.8697 0.1432 0.247 Uiso 1 1 d .
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'
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'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
H H 0.0000 0.0000 '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
S1 Au1 S1 179.02(13) 2_755 .
S1 Au1 Ni1 135.30(6) 2_755 .
S1 Au1 Ni1 44.36(6) . .
S1 Au1 Ni1 44.36(6) 2_755 2_755
S1 Au1 Ni1 135.30(6) . 2_755
Ni1 Au1 Ni1 151.22(5) . 2_755
S1 Au1 Au3 88.88(6) 2_755 2_755
S1 Au1 Au3 91.57(6) . 2_755
Ni1 Au1 Au3 135.52(2) . 2_755
Ni1 Au1 Au3 60.85(2) 2_755 2_755
S1 Au1 Au3 91.57(6) 2_755 .
S1 Au1 Au3 88.88(6) . .
Ni1 Au1 Au3 60.85(2) . .
Ni1 Au1 Au3 135.52(2) 2_755 .
Au3 Au1 Au3 125.81(2) 2_755 .
S1 Au1 Au2 90.49(7) 2_755 .
S1 Au1 Au2 90.49(7) . .
Ni1 Au1 Au2 104.39(3) . .
Ni1 Au1 Au2 104.39(3) 2_755 .
Au3 Au1 Au2 62.905(12) 2_755 .
Au3 Au1 Au2 62.905(12) . .
S3 Au2 S3 174.34(16) 2_755 .
S3 Au2 Ni2 44.61(7) 2_755 2_755
S3 Au2 Ni2 133.85(7) . 2_755
S3 Au2 Ni2 133.85(7) 2_755 .
S3 Au2 Ni2 44.61(7) . .
Ni2 Au2 Ni2 157.59(6) 2_755 .
S3 Au2 Au1 92.83(8) 2_755 .
S3 Au2 Au1 92.83(8) . .
Ni2 Au2 Au1 101.20(3) 2_755 .
Ni2 Au2 Au1 101.20(3) . .
S3 Au2 Au3 92.19(7) 2_755 .
S3 Au2 Au3 90.78(7) . .
Ni2 Au2 Au3 133.84(3) 2_755 .
Ni2 Au2 Au3 60.76(3) . .
Au1 Au2 Au3 58.311(11) . .
S3 Au2 Au3 90.78(7) 2_755 2_755
S3 Au2 Au3 92.19(7) . 2_755
Ni2 Au2 Au3 60.76(3) 2_755 2_755
Ni2 Au2 Au3 133.84(3) . 2_755
Au1 Au2 Au3 58.311(11) . 2_755
Au3 Au2 Au3 116.62(2) . 2_755
S2 Au3 S4 171.83(9) . .
S2 Au3 Au1 92.21(6) . .
S4 Au3 Au1 95.25(7) . .
S2 Au3 Ni1 43.31(7) . .
S4 Au3 Ni1 140.24(8) . .
Au1 Au3 Ni1 58.37(2) . .
S2 Au3 Au2 98.63(7) . .
S4 Au3 Au2 88.09(6) . .
Au1 Au3 Au2 58.784(15) . .
Ni1 Au3 Au2 99.71(2) . .
N2 Ni1 N1 83.7(4) . .
N2 Ni1 S1 172.8(3) . .
N1 Ni1 S1 89.3(2) . .
N2 Ni1 S2 90.9(3) . .
N1 Ni1 S2 174.1(3) . .
S1 Ni1 S2 96.09(12) . .
N2 Ni1 Au1 128.9(2) . .
N1 Ni1 Au1 88.1(2) . .
S1 Ni1 Au1 48.98(6) . .
S2 Ni1 Au1 97.25(8) . .
N2 Ni1 Au3 91.9(3) . .
N1 Ni1 Au3 135.4(2) . .
S1 Ni1 Au3 91.96(8) . .
S2 Ni1 Au3 46.99(6) . .
Au1 Ni1 Au3 60.78(2) . .
N4 Ni2 N3 82.4(7) . .
N4 Ni2 S3 171.3(6) . .
N3 Ni2 S3 88.8(4) . .
N4 Ni2 S4 91.5(5) . .
N3 Ni2 S4 173.1(4) . .
S3 Ni2 S4 97.23(12) . .
N4 Ni2 Au2 130.9(3) . .
N3 Ni2 Au2 90.0(3) . .
S3 Ni2 Au2 49.07(7) . .
S4 Ni2 Au2 96.48(8) . .
C1 S1 Ni1 96.7(3) . .
C1 S1 Au1 107.2(4) . .
Ni1 S1 Au1 86.67(8) . .
C8 S2 Ni1 95.2(4) . .
C8 S2 Au3 103.8(4) . .
Ni1 S2 Au3 89.70(9) . .
C9 S3 Ni2 98.3(6) . .
C9 S3 Au2 103.7(4) . .
Ni2 S3 Au2 86.32(10) . .
C16 S4 Ni2 95.8(6) . .
C16 S4 Au3 101.7(4) . .
Ni2 S4 Au3 91.79(10) . .
C3 N1 C2 124.3(10) . .
C3 N1 Ni1 114.8(8) . .
C2 N1 Ni1 120.8(7) . .
C4 N2 C7 123.1(11) . .
C4 N2 Ni1 116.9(8) . .
C7 N2 Ni1 119.6(9) . .
C11 N3 C10 121.3(16) . .
C11 N3 Ni2 117.6(14) . .
C10 N3 Ni2 121.1(10) . .
C12 N4 C15 128.6(14) . .
C12 N4 Ni2 114.4(13) . .
C15 N4 Ni2 116.9(11) . .
C2 C1 S1 110.5(6) . .
C2 C1 H1 109.8(10) . .
S1 C1 H1 108.0(9) . .
C2 C1 H2 111.8(10) . .
S1 C1 H2 109.1(9) . .
H1 C1 H2 107.5(8) . .
N1 C2 C1 108.8(9) . .
N1 C2 H3 109.9(9) . .
C1 C2 H3 109.9(10) . .
N1 C2 H4 109.6(10) . .
C1 C2 H4 111.1(9) . .
H3 C2 H4 107.5(10) . .
N1 C3 C5 125.0(12) . .
N1 C3 C4 113.1(11) . .
C5 C3 C4 121.9(11) . .
N2 C4 C6 127.1(14) . .
N2 C4 C3 111.4(9) . .
C6 C4 C3 121.5(14) . .
C3 C5 H17 112.1(16) . .
C3 C5 H18 110.6(14) . .
H17 C5 H18 108.0(16) . .
C3 C5 H19 111.0(14) . .
H17 C5 H19 108.4(15) . .
H18 C5 H19 106.7(17) . .
C4 C6 H20 111.2(14) . .
C4 C6 H21 110.5(13) . .
H20 C6 H21 111.0(17) . .
C4 C6 H22 108.9(14) . .
H20 C6 H22 107.8(15) . .
H21 C6 H22 107.3(15) . .
C8 C7 N2 108.9(10) . .
C8 C7 H5 109.0(13) . .
N2 C7 H5 111.1(13) . .
C8 C7 H6 108.0(14) . .
N2 C7 H6 110.7(11) . .
H5 C7 H6 109.2(11) . .
C7 C8 S2 112.5(8) . .
C7 C8 H7 110.6(12) . .
S2 C8 H7 108.1(11) . .
C7 C8 H8 109.7(13) . .
S2 C8 H8 108.2(10) . .
H7 C8 H8 107.6(11) . .
C10 C9 S3 113.1(11) . .
C10 C9 H9 109.7(17) . .
S3 C9 H9 108.2(11) . .
C10 C9 H10 110.5(14) . .
S3 C9 H10 108.4(14) . .
H9 C9 H10 106.7(14) . .
C9 C10 N3 109.6(12) . .
C9 C10 H11 107.6(17) . .
N3 C10 H11 113.4(16) . .
C9 C10 H12 106.9(16) . .
N3 C10 H12 111.3(15) . .
H11 C10 H12 107.7(15) . .
N3 C11 C12 112.8(18) . .
N3 C11 C13 129(2) . .
C12 C11 C13 119(2) . .
N4 C12 C11 112.7(13) . .
N4 C12 C14 122(2) . .
C11 C12 C14 125(2) . .
C11 C13 H23 109.2(19) . .
C11 C13 H24 111.9(18) . .
H23 C13 H24 107(3) . .
C11 C13 H25 110(3) . .
H23 C13 H25 107(2) . .
H24 C13 H25 111(2) . .
C12 C14 H26 114(3) . .
C12 C14 H27 110.6(18) . .
H26 C14 H27 104.9(18) . .
C12 C14 H28 113.0(17) . .
H26 C14 H28 108.4(19) . .
H27 C14 H28 105(3) . .
N4 C15 C16 111.5(11) . .
N4 C15 H13 113.3(18) . .
C16 C15 H13 106.5(17) . .
N4 C15 H14 113.0(16) . .
C16 C15 H14 105.7(18) . .
H13 C15 H14 106.4(13) . .
C15 C16 S4 110.3(9) . .
C15 C16 H15 113.0(15) . .
S4 C16 H15 108.2(12) . .
C15 C16 H16 110.5(15) . .
S4 C16 H16 108.3(10) . .
H15 C16 H16 106.3(14) . .
F2 B1 F3 119(3) . .
F2 B1 F1 115.3(17) . .
F3 B1 F1 106.5(15) . .
F2 B1 F4 111.6(16) . .
F3 B1 F4 96.4(15) . .
F1 B1 F4 106(2) . .
F8 B2 F6 115(3) . .
F8 B2 F7 109.3(19) . .
F6 B2 F7 110.1(18) . .
F8 B2 F5 108.0(17) . .
F6 B2 F5 106.9(17) . .
F7 B2 F5 107(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 S1 2.319(2) 2_755
Au1 S1 2.319(2) .
Au1 Ni1 3.0690(10) .
Au1 Ni1 3.0690(10) 2_755
Au1 Au3 3.1460(4) 2_755
Au1 Au3 3.1460(4) .
Au1 Au2 3.1619(9) .
Au2 S3 2.318(3) 2_755
Au2 S3 2.318(3) .
Au2 Ni2 3.0617(11) 2_755
Au2 Ni2 3.0617(11) .
Au2 Au3 3.2914(5) .
Au2 Au3 3.2914(5) 2_755
Au3 S2 2.302(2) .
Au3 S4 2.302(2) .
Au3 Ni1 3.1480(12) .
Ni1 N2 1.853(8) .
Ni1 N1 1.875(9) .
Ni1 S1 2.149(3) .
Ni1 S2 2.160(3) .
Ni2 N4 1.876(10) .
Ni2 N3 1.877(12) .
Ni2 S3 2.154(3) .
Ni2 S4 2.179(3) .
S1 C1 1.816(11) .
S2 C8 1.851(13) .
S3 C9 1.827(16) .
S4 C16 1.834(12) .
F1 B1 1.38(2) .
F2 B1 1.18(2) .
F3 B1 1.32(2) .
F4 B1 1.42(2) .
F5 B2 1.39(3) .
F6 B2 1.30(2) .
F7 B2 1.36(2) .
F8 B2 1.26(3) .
N1 C3 1.279(13) .
N1 C2 1.452(11) .
N2 C4 1.270(15) .
N2 C7 1.469(15) .
N3 C11 1.245(19) .
N3 C10 1.493(19) .
N4 C12 1.32(2) .
N4 C15 1.45(2) .
C1 C2 1.519(16) .
C1 H1 0.973(10) .
C1 H2 0.951(10) .
C2 H3 0.964(11) .
C2 H4 0.959(11) .
C3 C5 1.47(2) .
C3 C4 1.523(16) .
C4 C6 1.492(16) .
C5 H17 0.949(15) .
C5 H18 0.969(18) .
C5 H19 0.965(17) .
C6 H20 0.938(14) .
C6 H21 0.945(16) .
C6 H22 0.98(2) .
C7 C8 1.467(19) .
C7 H5 0.946(12) .
C7 H6 0.958(11) .
C8 H7 0.962(11) .
C8 H8 0.961(10) .
C9 C10 1.46(2) .
C9 H9 0.970(13) .
C9 H10 0.964(16) .
C10 H11 0.947(14) .
C10 H12 0.974(15) .
C11 C12 1.48(3) .
C11 C13 1.51(3) .
C12 C14 1.50(2) .
C13 H23 0.99(3) .
C13 H24 0.94(2) .
C13 H25 0.93(3) .
C14 H26 0.95(3) .
C14 H27 1.00(3) .
C14 H28 0.96(2) .
C15 C16 1.51(2) .
C15 H13 0.967(11) .
C15 H14 0.971(13) .
C16 H15 0.971(15) .
C16 H16 0.968(12) .
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_4
S1 Au1 Au2 S3 177.66(8) 2_755 2_755
S1 Au1 Au2 S3 -2.34(8) . 2_755
Ni1 Au1 Au2 S3 -44.95(7) . 2_755
Ni1 Au1 Au2 S3 135.05(7) 2_755 2_755
Au3 Au1 Au2 S3 89.17(7) 2_755 2_755
Au3 Au1 Au2 S3 -90.83(7) . 2_755
S1 Au1 Au2 S3 -2.34(8) 2_755 .
S1 Au1 Au2 S3 177.66(8) . .
Ni1 Au1 Au2 S3 135.05(7) . .
Ni1 Au1 Au2 S3 -44.95(7) 2_755 .
Au3 Au1 Au2 S3 -90.83(7) 2_755 .
Au3 Au1 Au2 S3 89.17(7) . .
S1 Au1 Au2 Ni2 133.46(6) 2_755 2_755
S1 Au1 Au2 Ni2 -46.54(6) . 2_755
Ni1 Au1 Au2 Ni2 -89.15(3) . 2_755
Ni1 Au1 Au2 Ni2 90.85(3) 2_755 2_755
Au3 Au1 Au2 Ni2 44.97(3) 2_755 2_755
Au3 Au1 Au2 Ni2 -135.03(3) . 2_755
S1 Au1 Au2 Ni2 -46.54(6) 2_755 .
S1 Au1 Au2 Ni2 133.46(6) . .
Ni1 Au1 Au2 Ni2 90.85(3) . .
Ni1 Au1 Au2 Ni2 -89.15(3) 2_755 .
Au3 Au1 Au2 Ni2 -135.03(3) 2_755 .
Au3 Au1 Au2 Ni2 44.97(3) . .
S1 Au1 Au2 Au3 -91.51(5) 2_755 .
S1 Au1 Au2 Au3 88.49(5) . .
Ni1 Au1 Au2 Au3 45.881(19) . .
Ni1 Au1 Au2 Au3 -134.12(2) 2_755 .
Au3 Au1 Au2 Au3 180.0 2_755 .
S1 Au1 Au2 Au3 88.49(5) 2_755 2_755
S1 Au1 Au2 Au3 -91.51(5) . 2_755
Ni1 Au1 Au2 Au3 -134.12(2) . 2_755
Ni1 Au1 Au2 Au3 45.88(2) 2_755 2_755
Au3 Au1 Au2 Au3 180.0 . 2_755
S1 Au1 Au3 S2 -171.50(10) 2_755 .
S1 Au1 Au3 S2 7.63(10) . .
Ni1 Au1 Au3 S2 -28.48(8) . .
Ni1 Au1 Au3 S2 -178.29(9) 2_755 .
Au3 Au1 Au3 S2 98.75(8) 2_755 .
Au2 Au1 Au3 S2 98.75(8) . .
S1 Au1 Au3 S4 5.19(9) 2_755 .
S1 Au1 Au3 S4 -175.68(10) . .
Ni1 Au1 Au3 S4 148.21(8) . .
Ni1 Au1 Au3 S4 -1.60(8) 2_755 .
Au3 Au1 Au3 S4 -84.56(7) 2_755 .
Au2 Au1 Au3 S4 -84.56(7) . .
S1 Au1 Au3 Ni1 -143.02(7) 2_755 .
S1 Au1 Au3 Ni1 36.10(7) . .
Ni1 Au1 Au3 Ni1 -149.81(6) 2_755 .
Au3 Au1 Au3 Ni1 127.23(3) 2_755 .
Au2 Au1 Au3 Ni1 127.23(3) . .
S1 Au1 Au3 Au2 89.75(7) 2_755 .
S1 Au1 Au3 Au2 -91.13(6) . .
Ni1 Au1 Au3 Au2 -127.23(3) . .
Ni1 Au1 Au3 Au2 82.96(4) 2_755 .
Au3 Au1 Au3 Au2 0.000(1) 2_755 .
S3 Au2 Au3 S2 4.63(10) 2_755 .
S3 Au2 Au3 S2 179.81(10) . .
Ni2 Au2 Au3 S2 -13.38(8) 2_755 .
Ni2 Au2 Au3 S2 145.26(7) . .
Au1 Au2 Au3 S2 -87.35(7) . .
Au3 Au2 Au3 S2 -87.35(7) 2_755 .
S3 Au2 Au3 S4 -170.71(10) 2_755 .
S3 Au2 Au3 S4 4.47(10) . .
Ni2 Au2 Au3 S4 171.28(8) 2_755 .
Ni2 Au2 Au3 S4 -30.08(8) . .
Au1 Au2 Au3 S4 97.31(7) . .
Au3 Au2 Au3 S4 97.31(7) 2_755 .
S3 Au2 Au3 Au1 91.97(7) 2_755 .
S3 Au2 Au3 Au1 -92.84(8) . .
Ni2 Au2 Au3 Au1 73.97(5) 2_755 .
Ni2 Au2 Au3 Au1 -127.39(3) . .
Au3 Au2 Au3 Au1 0.0 2_755 .
S3 Au2 Au3 Ni1 48.52(8) 2_755 .
S3 Au2 Au3 Ni1 -136.30(8) . .
Ni2 Au2 Au3 Ni1 30.51(5) 2_755 .
Ni2 Au2 Au3 Ni1 -170.85(4) . .
Au1 Au2 Au3 Ni1 -43.46(2) . .
Au3 Au2 Au3 Ni1 -43.46(2) 2_755 .
S1 Au1 Ni1 N2 -7.6(4) 2_755 .
S1 Au1 Ni1 N2 171.1(4) . .
Ni1 Au1 Ni1 N2 66.6(4) 2_755 .
Au3 Au1 Ni1 N2 -179.2(4) 2_755 .
Au3 Au1 Ni1 N2 -66.3(4) . .
Au2 Au1 Ni1 N2 -113.4(4) . .
S1 Au1 Ni1 N1 -88.0(2) 2_755 .
S1 Au1 Ni1 N1 90.7(2) . .
Ni1 Au1 Ni1 N1 -13.7(2) 2_755 .
Au3 Au1 Ni1 N1 100.5(2) 2_755 .
Au3 Au1 Ni1 N1 -146.7(2) . .
Au2 Au1 Ni1 N1 166.3(2) . .
S1 Au1 Ni1 S1 -178.69(18) 2_755 .
Ni1 Au1 Ni1 S1 -104.46(10) 2_755 .
Au3 Au1 Ni1 S1 9.73(11) 2_755 .
Au3 Au1 Ni1 S1 122.58(10) . .
Au2 Au1 Ni1 S1 75.54(10) . .
S1 Au1 Ni1 S2 89.52(12) 2_755 .
S1 Au1 Ni1 S2 -91.79(12) . .
Ni1 Au1 Ni1 S2 163.75(8) 2_755 .
Au3 Au1 Ni1 S2 -82.05(8) 2_755 .
Au3 Au1 Ni1 S2 30.79(7) . .
Au2 Au1 Ni1 S2 -16.25(8) . .
S1 Au1 Ni1 Au3 58.73(10) 2_755 .
S1 Au1 Ni1 Au3 -122.58(10) . .
Ni1 Au1 Ni1 Au3 132.963(18) 2_755 .
Au3 Au1 Ni1 Au3 -112.84(4) 2_755 .
Au2 Au1 Ni1 Au3 -47.037(18) . .
S2 Au3 Ni1 N2 -89.5(3) . .
S4 Au3 Ni1 N2 79.4(3) . .
Au1 Au3 Ni1 N2 134.5(3) . .
Au2 Au3 Ni1 N2 178.2(3) . .
S2 Au3 Ni1 N1 -172.5(4) . .
S4 Au3 Ni1 N1 -3.6(4) . .
Au1 Au3 Ni1 N1 51.5(3) . .
Au2 Au3 Ni1 N1 95.2(3) . .
S2 Au3 Ni1 S1 96.51(13) . .
S4 Au3 Ni1 S1 -94.60(12) . .
Au1 Au3 Ni1 S1 -39.50(7) . .
Au2 Au3 Ni1 S1 4.19(7) . .
S4 Au3 Ni1 S2 168.89(14) . .
Au1 Au3 Ni1 S2 -136.01(11) . .
Au2 Au3 Ni1 S2 -92.31(11) . .
S2 Au3 Ni1 Au1 136.01(11) . .
S4 Au3 Ni1 Au1 -55.10(10) . .
Au2 Au3 Ni1 Au1 43.70(2) . .
S3 Au2 Ni2 N4 -3.9(7) 2_755 .
S3 Au2 Ni2 N4 168.4(7) . .
Ni2 Au2 Ni2 N4 71.0(7) 2_755 .
Au1 Au2 Ni2 N4 -109.0(7) . .
Au3 Au2 Ni2 N4 -65.4(7) . .
Au3 Au2 Ni2 N4 -165.5(7) 2_755 .
S3 Au2 Ni2 N3 -83.9(4) 2_755 .
S3 Au2 Ni2 N3 88.4(4) . .
Ni2 Au2 Ni2 N3 -9.0(4) 2_755 .
Au1 Au2 Ni2 N3 171.0(4) . .
Au3 Au2 Ni2 N3 -145.4(4) . .
Au3 Au2 Ni2 N3 114.5(4) 2_755 .
S3 Au2 Ni2 S3 -172.3(2) 2_755 .
Ni2 Au2 Ni2 S3 -97.42(11) 2_755 .
Au1 Au2 Ni2 S3 82.58(11) . .
Au3 Au2 Ni2 S3 126.15(12) . .
Au3 Au2 Ni2 S3 26.10(12) 2_755 .
S3 Au2 Ni2 S4 93.69(13) 2_755 .
S3 Au2 Ni2 S4 -93.97(14) . .
Ni2 Au2 Ni2 S4 168.61(8) 2_755 .
Au1 Au2 Ni2 S4 -11.39(8) . .
Au3 Au2 Ni2 S4 32.18(7) . .
Au3 Au2 Ni2 S4 -67.87(9) 2_755 .
N2 Ni1 S1 C1 32(2) . .
N1 Ni1 S1 C1 18.8(4) . .
S2 Ni1 S1 C1 -158.8(4) . .
Au1 Ni1 S1 C1 106.9(4) . .
Au3 Ni1 S1 C1 154.3(3) . .
N2 Ni1 S1 Au1 -75(2) . .
N1 Ni1 S1 Au1 -88.1(2) . .
S2 Ni1 S1 Au1 94.32(9) . .
Au3 Ni1 S1 Au1 47.38(7) . .
S1 Au1 S1 C1 -26.3(4) 2_755 .
Ni1 Au1 S1 C1 -96.0(4) . .
Ni1 Au1 S1 C1 42.5(4) 2_755 .
Au3 Au1 S1 C1 90.8(3) 2_755 .
Au3 Au1 S1 C1 -143.4(3) . .
Au2 Au1 S1 C1 153.7(3) . .
S1 Au1 S1 Ni1 69.71(10) 2_755 .
Ni1 Au1 S1 Ni1 138.49(8) 2_755 .
Au3 Au1 S1 Ni1 -173.19(8) 2_755 .
Au3 Au1 S1 Ni1 -47.40(8) . .
Au2 Au1 S1 Ni1 -110.29(8) . .
N2 Ni1 S2 C8 -12.1(4) . .
N1 Ni1 S2 C8 13(2) . .
S1 Ni1 S2 C8 169.2(3) . .
Au1 Ni1 S2 C8 -141.5(3) . .
Au3 Ni1 S2 C8 -103.8(4) . .
N2 Ni1 S2 Au3 91.7(2) . .
N1 Ni1 S2 Au3 117(2) . .
S1 Ni1 S2 Au3 -86.98(10) . .
Au1 Ni1 S2 Au3 -37.66(8) . .
S4 Au3 S2 C8 -24.6(9) . .
Au1 Au3 S2 C8 131.6(4) . .
Ni1 Au3 S2 C8 95.3(5) . .
Au2 Au3 S2 C8 -169.7(4) . .
S4 Au3 S2 Ni1 -119.8(7) . .
Au1 Au3 S2 Ni1 36.28(9) . .
Au2 Au3 S2 Ni1 95.04(9) . .
N4 Ni2 S3 C9 10(2) . .
N3 Ni2 S3 C9 12.3(5) . .
S4 Ni2 S3 C9 -164.3(4) . .
Au2 Ni2 S3 C9 103.3(4) . .
N4 Ni2 S3 Au2 -93.5(19) . .
N3 Ni2 S3 Au2 -91.1(3) . .
S4 Ni2 S3 Au2 92.33(10) . .
S3 Au2 S3 C9 -20.8(6) 2_755 .
Ni2 Au2 S3 C9 50.7(6) 2_755 .
Ni2 Au2 S3 C9 -97.7(6) . .
Au1 Au2 S3 C9 159.2(6) . .
Au3 Au2 S3 C9 -142.5(6) . .
Au3 Au2 S3 C9 100.9(6) 2_755 .
S3 Au2 S3 Ni2 76.88(9) 2_755 .
Ni2 Au2 S3 Ni2 148.39(9) 2_755 .
Au1 Au2 S3 Ni2 -103.12(9) . .
Au3 Au2 S3 Ni2 -44.81(9) . .
Au3 Au2 S3 Ni2 -161.48(9) 2_755 .
N4 Ni2 S4 C16 -12.1(5) . .
N3 Ni2 S4 C16 16(3) . .
S3 Ni2 S4 C16 167.0(4) . .
Au2 Ni2 S4 C16 -143.6(4) . .
N4 Ni2 S4 Au3 89.8(3) . .
N3 Ni2 S4 Au3 118(3) . .
S3 Ni2 S4 Au3 -91.11(10) . .
Au2 Ni2 S4 Au3 -41.66(8) . .
S2 Au3 S4 C16 -11.4(10) . .
Au1 Au3 S4 C16 -167.4(6) . .
Ni1 Au3 S4 C16 -122.9(6) . .
Au2 Au3 S4 C16 134.2(6) . .
S2 Au3 S4 Ni2 -107.6(7) . .
Au1 Au3 S4 Ni2 96.34(8) . .
Ni1 Au3 S4 Ni2 140.87(7) . .
Au2 Au3 S4 Ni2 37.93(8) . .
N2 Ni1 N1 C3 -1.0(7) . .
S1 Ni1 N1 C3 177.4(7) . .
S2 Ni1 N1 C3 -26(3) . .
Au1 Ni1 N1 C3 128.4(7) . .
Au3 Ni1 N1 C3 85.4(8) . .
N2 Ni1 N1 C2 -178.7(7) . .
S1 Ni1 N1 C2 -0.3(7) . .
S2 Ni1 N1 C2 156(2) . .
Au1 Ni1 N1 C2 -49.3(7) . .
Au3 Ni1 N1 C2 -92.4(7) . .
N1 Ni1 N2 C4 1.5(8) . .
S1 Ni1 N2 C4 -11(3) . .
S2 Ni1 N2 C4 179.0(8) . .
Au1 Ni1 N2 C4 -80.9(8) . .
Au3 Ni1 N2 C4 -134.0(8) . .
N1 Ni1 N2 C7 175.1(8) . .
S1 Ni1 N2 C7 162.4(17) . .
S2 Ni1 N2 C7 -7.4(7) . .
Au1 Ni1 N2 C7 92.7(8) . .
Au3 Ni1 N2 C7 39.6(7) . .
N4 Ni2 N3 C11 2.4(11) . .
S3 Ni2 N3 C11 -177.2(10) . .
S4 Ni2 N3 C11 -26(3) . .
Au2 Ni2 N3 C11 133.7(10) . .
N4 Ni2 N3 C10 -176.9(9) . .
S3 Ni2 N3 C10 3.5(9) . .
S4 Ni2 N3 C10 154(2) . .
Au2 Ni2 N3 C10 -45.6(9) . .
N3 Ni2 N4 C12 -2.5(9) . .
S3 Ni2 N4 C12 0(3) . .
S4 Ni2 N4 C12 174.2(9) . .
Au2 Ni2 N4 C12 -85.9(10) . .
N3 Ni2 N4 C15 174.6(9) . .
S3 Ni2 N4 C15 177.1(14) . .
S4 Ni2 N4 C15 -8.7(9) . .
Au2 Ni2 N4 C15 91.2(10) . .
Ni1 S1 C1 C2 -35.9(7) . .
Au1 S1 C1 C2 52.7(7) . .
C3 N1 C2 C1 159.2(9) . .
Ni1 N1 C2 C1 -23.3(10) . .
S1 C1 C2 N1 39.2(10) . .
C2 N1 C3 C5 -1.2(17) . .
Ni1 N1 C3 C5 -178.9(11) . .
C2 N1 C3 C4 178.0(8) . .
Ni1 N1 C3 C4 0.4(11) . .
C7 N2 C4 C6 6.3(18) . .
Ni1 N2 C4 C6 179.6(9) . .
C7 N2 C4 C3 -175.0(9) . .
Ni1 N2 C4 C3 -1.6(12) . .
N1 C3 C4 N2 0.8(13) . .
C5 C3 C4 N2 -179.9(12) . .
N1 C3 C4 C6 179.6(10) . .
C5 C3 C4 C6 -1.1(17) . .
C4 N2 C7 C8 -157.3(10) . .
Ni1 N2 C7 C8 29.6(11) . .
N2 C7 C8 S2 -39.6(11) . .
Ni1 S2 C8 C7 31.3(8) . .
Au3 S2 C8 C7 -59.7(8) . .
Ni2 S3 C9 C10 -28.2(11) . .
Au2 S3 C9 C10 60.1(11) . .
S3 C9 C10 N3 32.8(14) . .
C11 N3 C10 C9 158.1(13) . .
Ni2 N3 C10 C9 -22.6(14) . .
C10 N3 C11 C12 177.5(11) . .
Ni2 N3 C11 C12 -1.8(17) . .
C10 N3 C11 C13 -2(2) . .
Ni2 N3 C11 C13 179.0(15) . .
C15 N4 C12 C11 -174.5(12) . .
Ni2 N4 C12 C11 2.2(15) . .
C15 N4 C12 C14 4(2) . .
Ni2 N4 C12 C14 -179.3(12) . .
N3 C11 C12 N4 -0.3(19) . .
C13 C11 C12 N4 179.0(14) . .
N3 C11 C12 C14 -178.7(14) . .
C13 C11 C12 C14 1(2) . .
C12 N4 C15 C16 -151.4(12) . .
Ni2 N4 C15 C16 32.0(13) . .
N4 C15 C16 S4 -42.0(13) . .
Ni2 S4 C16 C15 31.1(10) . .
Au3 S4 C16 C15 -61.9(10) . .
