#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:30:52 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179899 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/95/7019504.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_7019504
loop_
_publ_author_name
'Tan, Chunhong'
'Jin, Meiliang'
'Ma, Xiao'
'Zhu, Qilong'
'Huang, Yihui'
'Wang, Yanlong'
'Hu, Shengmin'
'Sheng, Tianlu'
'Wu, Xintao'
_publ_section_title
;
 In situ synthesis of nickel tiara-like clusters with two different
 thiolate bridges.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8472
_journal_page_last               8476
_journal_paper_doi               10.1039/c2dt30524k
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C30 H72 Ni6 S12'
_chemical_formula_weight         1169.86
_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                114.975(5)
_cell_angle_beta                 109.973(4)
_cell_angle_gamma                91.486(2)
_cell_formula_units_Z            1
_cell_length_a                   10.7339(17)
_cell_length_b                   11.6999(18)
_cell_length_c                   11.915(2)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.3717
_cell_measurement_theta_min      2.0467
_cell_volume                     1249.2(4)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Mercury2 (1x1 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0406
_diffrn_reflns_av_sigmaI/netI    0.0683
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9851
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         2.54
_exptl_absorpt_coefficient_mu    2.737
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6238
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'RIGAKU/MSC(2004), CrystalClear Version 1.3.6'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.436
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         5482
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.1108
_refine_ls_R_factor_gt           0.0647
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0426P)²+0.9660P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1216
_refine_ls_wR_factor_ref         0.1473
_reflns_number_gt                3380
_reflns_number_total             5482
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30524k.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' 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_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7019504
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 0.65892(8) 0.58680(8) 0.28645(8) 0.0661(3) Uani 1 1 d . . .
Ni2 Ni 0.71562(8) 0.74881(7) 0.17516(7) 0.0635(2) Uani 1 1 d . . .
Ni3 Ni 0.55269(8) 0.65673(7) -0.11323(7) 0.0631(2) Uani 1 1 d . . .
S1 S 0.84875(17) 0.65569(18) 0.28124(18) 0.0782(5) Uani 1 1 d . . .
S2 S 0.62954(17) 0.78446(16) 0.32795(17) 0.0710(4) Uani 1 1 d . A .
S3 S 0.57866(18) 0.83711(16) 0.06567(16) 0.0724(5) Uani 1 1 d . . .
S4 S 0.76817(17) 0.67324(16) -0.00207(16) 0.0700(4) Uani 1 1 d . B .
S5 S 0.52901(18) 0.47973(16) -0.29439(17) 0.0756(5) Uani 1 1 d . . .
S6 S 0.33071(17) 0.61845(16) -0.20832(17) 0.0736(5) Uani 1 1 d . . .
C1 C 0.9091(8) 0.5280(8) 0.1738(8) 0.107(3) Uani 1 1 d . . .
H1A H 0.9918 0.5632 0.1754 0.160 Uiso 1 1 calc R . .
H1B H 0.8423 0.4883 0.0835 0.160 Uiso 1 1 calc R . .
H1C H 0.9252 0.4647 0.2058 0.160 Uiso 1 1 calc R . .
C2 C 0.7437(9) 0.9048(7) 0.5012(7) 0.090(2) Uani 1 1 d . . .
C3 C 0.884(2) 0.880(2) 0.560(3) 0.156(14) Uani 0.50 1 d P A 1
H3A H 0.9325 0.9482 0.6493 0.234 Uiso 0.50 1 calc PR A 1
H3B H 0.9326 0.8751 0.5047 0.234 Uiso 0.50 1 calc PR A 1
H3C H 0.8755 0.7996 0.5642 0.234 Uiso 0.50 1 calc PR A 1
C4 C 0.661(3) 0.891(3) 0.584(2) 0.135(8) Uani 0.50 1 d P A 1
H4A H 0.7096 0.9497 0.6775 0.203 Uiso 0.50 1 calc PR A 1
H4B H 0.6508 0.8047 0.5720 0.203 Uiso 0.50 1 calc PR A 1
H4C H 0.5740 0.9113 0.5525 0.203 Uiso 0.50 1 calc PR A 1
C5 C 0.748(3) 1.030(2) 0.497(2) 0.117(8) Uani 0.50 1 d P A 1
H5A H 0.8053 1.0977 0.5840 0.175 Uiso 0.50 1 calc PR A 1
H5B H 0.6585 1.0477 0.4723 0.175 Uiso 0.50 1 calc PR A 1
H5C H 0.7837 1.0266 0.4320 0.175 Uiso 0.50 1 calc PR A 1
C3B C 0.794(5) 0.838(3) 0.584(3) 0.26(3) Uani 0.50 1 d P A 2
H3BA H 0.8526 0.8997 0.6736 0.393 Uiso 0.50 1 calc PR A 2
H3BB H 0.8423 0.7756 0.5454 0.393 Uiso 0.50 1 calc PR A 2
H3BC H 0.7182 0.7956 0.5878 0.393 Uiso 0.50 1 calc PR A 2
C4B C 0.658(4) 0.998(4) 0.548(3) 0.233(17) Uani 0.50 1 d P A 2
H4BA H 0.7102 1.0632 0.6381 0.349 Uiso 0.50 1 calc PR A 2
H4BB H 0.5812 0.9528 0.5475 0.349 Uiso 0.50 1 calc PR A 2
H4BC H 0.6275 1.0365 0.4897 0.349 Uiso 0.50 1 calc PR A 2
C5B C 0.854(4) 0.979(3) 0.495(3) 0.204(14) Uani 0.50 1 d P A 2
H5BA H 0.9124 1.0410 0.5838 0.306 Uiso 0.50 1 calc PR A 2
H5BB H 0.8152 1.0220 0.4421 0.306 Uiso 0.50 1 calc PR A 2
H5BC H 0.9050 0.9208 0.4537 0.306 Uiso 0.50 1 calc PR A 2
C6 C 0.4261(7) 0.8596(8) 0.1001(7) 0.099(3) Uani 1 1 d . . .
H6A H 0.4444 0.9398 0.1790 0.148 Uiso 1 1 calc R . .
H6B H 0.3978 0.7902 0.1146 0.148 Uiso 1 1 calc R . .
H6C H 0.3557 0.8607 0.0249 0.148 Uiso 1 1 calc R . .
C7 C 0.8764(8) 0.7925(8) -0.0088(8) 0.091(2) Uani 1 1 d D . .
C8 C 0.860(4) 0.9244(14) 0.071(4) 0.125(13) Uani 0.50 1 d PD B 1
H8A H 0.9170 0.9857 0.0662 0.187 Uiso 0.50 1 calc PR B 1
H8B H 0.8863 0.9417 0.1630 0.187 Uiso 0.50 1 calc PR B 1
H8C H 0.7677 0.9313 0.0356 0.187 Uiso 0.50 1 calc PR B 1
C8B C 0.842(5) 0.920(2) 0.013(5) 0.18(2) Uani 0.50 1 d PD B 2
H8BA H 0.9090 0.9697 0.0058 0.263 Uiso 0.50 1 calc PR B 2
H8BB H 0.8414 0.9645 0.1017 0.263 Uiso 0.50 1 calc PR B 2
H8BC H 0.7550 0.9092 -0.0526 0.263 Uiso 0.50 1 calc PR B 2
C9 C 1.0211(9) 0.7877(10) 0.0708(11) 0.157(4) Uani 1 1 d . B .
H9A H 1.0845 0.8472 0.0710 0.236 Uiso 1 1 calc R . .
H9B H 1.0370 0.7022 0.0297 0.236 Uiso 1 1 calc R . .
H9C H 1.0321 0.8106 0.1616 0.236 Uiso 1 1 calc R . .
C10 C 0.8603(10) 0.7385(10) -0.1543(11) 0.148(4) Uani 1 1 d . B .
H10A H 0.9153 0.7972 -0.1637 0.222 Uiso 1 1 calc R . .
H10B H 0.7672 0.7269 -0.2101 0.222 Uiso 1 1 calc R . .
H10C H 0.8882 0.6571 -0.1814 0.222 Uiso 1 1 calc R . .
C11 C 0.6567(7) 0.3869(7) -0.2626(8) 0.098(2) Uani 1 1 d . . .
H11A H 0.6419 0.3110 -0.3445 0.146 Uiso 1 1 calc R . .
H11B H 0.6512 0.3627 -0.1966 0.146 Uiso 1 1 calc R . .
H11C H 0.7446 0.4378 -0.2299 0.146 Uiso 1 1 calc R . .
C12 C 0.2758(9) 0.6684(8) -0.3454(9) 0.095(2) Uani 1 1 d . . .
C13 C 0.241(4) 0.559(3) -0.475(3) 0.129(13) Uani 0.50 1 d P C 1
H13A H 0.2137 0.5865 -0.5438 0.194 Uiso 0.50 1 calc PR C 1
H13B H 0.1680 0.4975 -0.4910 0.194 Uiso 0.50 1 calc PR C 1
H13C H 0.3182 0.5197 -0.4773 0.194 Uiso 0.50 1 calc PR C 1
C14 C 0.158(5) 0.717(6) -0.338(4) 0.20(3) Uani 0.50 1 d P C 1
H14A H 0.1235 0.7460 -0.4055 0.294 Uiso 0.50 1 calc PR C 1
H14B H 0.1797 0.7883 -0.2509 0.294 Uiso 0.50 1 calc PR C 1
H14C H 0.0906 0.6508 -0.3536 0.294 Uiso 0.50 1 calc PR C 1
C15 C 0.404(5) 0.761(5) -0.315(5) 0.27(4) Uani 0.50 1 d P C 1
H15A H 0.3834 0.7922 -0.3815 0.404 Uiso 0.50 1 calc PR C 1
H15B H 0.4769 0.7160 -0.3187 0.404 Uiso 0.50 1 calc PR C 1
H15C H 0.4302 0.8331 -0.2277 0.404 Uiso 0.50 1 calc PR C 1
C13B C 0.198(6) 0.547(5) -0.480(4) 0.26(3) Uani 0.50 1 d P C 2
H13D H 0.1694 0.5705 -0.5520 0.389 Uiso 0.50 1 calc PR C 2
H13E H 0.1203 0.5089 -0.4765 0.389 Uiso 0.50 1 calc PR C 2
H13F H 0.2562 0.4862 -0.4964 0.389 Uiso 0.50 1 calc PR C 2
C14B C 0.189(7) 0.770(6) -0.302(6) 0.23(3) Uani 0.50 1 d P C 2
H14D H 0.1568 0.8018 -0.3665 0.343 Uiso 0.50 1 calc PR C 2
H14E H 0.2431 0.8403 -0.2154 0.343 Uiso 0.50 1 calc PR C 2
H14F H 0.1132 0.7311 -0.2956 0.343 Uiso 0.50 1 calc PR C 2
C15B C 0.386(4) 0.728(4) -0.365(4) 0.142(13) Uani 0.50 1 d P C 2
H15D H 0.3473 0.7503 -0.4368 0.213 Uiso 0.50 1 calc PR C 2
H15E H 0.4439 0.6684 -0.3869 0.213 Uiso 0.50 1 calc PR C 2
H15F H 0.4381 0.8046 -0.2837 0.213 Uiso 0.50 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'
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
S5 Ni1 S6 83.11(7) 2_665 2_665
S5 Ni1 S1 179.24(8) 2_665 .
S6 Ni1 S1 97.38(8) 2_665 .
S5 Ni1 S2 96.91(7) 2_665 .
S6 Ni1 S2 170.07(7) 2_665 .
S1 Ni1 S2 82.71(7) . .
S5 Ni1 Ni2 131.17(6) 2_665 .
S6 Ni1 Ni2 124.22(6) 2_665 .
S1 Ni1 Ni2 48.96(5) . .
S2 Ni1 Ni2 49.14(5) . .
S4 Ni2 S3 83.00(7) . .
S4 Ni2 S1 96.70(7) . .
S3 Ni2 S1 178.50(8) . .
S4 Ni2 S2 167.30(7) . .
S3 Ni2 S2 97.18(7) . .
S1 Ni2 S2 82.78(7) . .
S4 Ni2 Ni1 121.83(6) . .
S3 Ni2 Ni1 129.95(6) . .
S1 Ni2 Ni1 49.05(5) . .
S2 Ni2 Ni1 49.15(5) . .
S4 Ni2 Ni3 47.74(5) . .
S3 Ni2 Ni3 47.92(5) . .
S1 Ni2 Ni3 130.96(6) . .
S2 Ni2 Ni3 124.21(6) . .
Ni1 Ni2 Ni3 115.17(3) . .
S4 Ni3 S6 169.69(8) . .
S4 Ni3 S5 96.75(7) . .
S6 Ni3 S5 82.94(7) . .
S4 Ni3 S3 83.06(7) . .
S6 Ni3 S3 97.55(7) . .
S5 Ni3 S3 178.31(8) . .
S4 Ni3 Ni2 47.83(5) . .
S6 Ni3 Ni2 126.07(6) . .
S5 Ni3 Ni2 132.94(6) . .
S3 Ni3 Ni2 47.90(5) . .
C1 S1 Ni2 113.1(3) . .
C1 S1 Ni1 113.0(3) . .
Ni2 S1 Ni1 81.99(6) . .
C2 S2 Ni1 111.9(3) . .
C2 S2 Ni2 114.1(3) . .
Ni1 S2 Ni2 81.70(6) . .
C6 S3 Ni2 114.2(3) . .
C6 S3 Ni3 113.8(3) . .
Ni2 S3 Ni3 84.19(6) . .
C7 S4 Ni3 112.2(3) . .
C7 S4 Ni2 114.4(3) . .
Ni3 S4 Ni2 84.43(7) . .
C11 S5 Ni1 112.7(3) . 2_665
C11 S5 Ni3 112.7(3) . .
Ni1 S5 Ni3 86.44(7) 2_665 .
C12 S6 Ni3 110.4(3) . .
C12 S6 Ni1 111.9(3) . 2_665
Ni3 S6 Ni1 86.19(6) . 2_665
S1 C1 H1A 109.5 . .
S1 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
S1 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
C5 C2 C3B 145.9(14) . .
C5 C2 C4B 57.2(17) . .
C3B C2 C4B 113(3) . .
C5 C2 C5B 51.8(16) . .
C3B C2 C5B 114(2) . .
C4B C2 C5B 106(2) . .
C5 C2 C3 112.8(16) . .
C3B C2 C3 49(2) . .
C4B C2 C3 137.5(18) . .
C5B C2 C3 65.7(18) . .
C5 C2 C4 113.4(15) . .
C3B C2 C4 61(2) . .
C4B C2 C4 57.1(18) . .
C5B C2 C4 149.1(14) . .
C3 C2 C4 107.2(18) . .
C5 C2 S2 104.9(10) . .
C3B C2 S2 109.2(11) . .
C4B C2 S2 104.4(14) . .
C5B C2 S2 109.5(11) . .
C3 C2 S2 117.7(11) . .
C4 C2 S2 100.4(10) . .
C2 C3 H3A 109.5 . .
C2 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
C2 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
C2 C4 H4A 109.5 . .
C2 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C2 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C2 C5 H5A 109.5 . .
C2 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C2 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C2 C3B H3BA 109.5 . .
C2 C3B H3BB 109.5 . .
H3BA C3B H3BB 109.5 . .
C2 C3B H3BC 109.5 . .
H3BA C3B H3BC 109.5 . .
H3BB C3B H3BC 109.5 . .
C2 C4B H4BA 109.5 . .
C2 C4B H4BB 109.5 . .
H4BA C4B H4BB 109.5 . .
C2 C4B H4BC 109.5 . .
H4BA C4B H4BC 109.5 . .
H4BB C4B H4BC 109.5 . .
C2 C5B H5BA 109.5 . .
C2 C5B H5BB 109.5 . .
H5BA C5B H5BB 109.5 . .
C2 C5B H5BC 109.5 . .
H5BA C5B H5BC 109.5 . .
H5BB C5B H5BC 109.5 . .
S3 C6 H6A 109.5 . .
S3 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
S3 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C8B C7 C8 24(3) . .
C8B C7 C10 99.7(19) . .
C8 C7 C10 123.8(18) . .
C8B C7 C9 118(2) . .
C8 C7 C9 104.2(17) . .
C10 C7 C9 106.6(7) . .
C8B C7 S4 120.6(15) . .
C8 C7 S4 110.3(12) . .
C10 C7 S4 105.9(6) . .
C9 C7 S4 104.3(6) . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C7 C8B H8BA 109.5 . .
C7 C8B H8BB 109.5 . .
H8BA C8B H8BB 109.5 . .
C7 C8B H8BC 109.5 . .
H8BA C8B H8BC 109.5 . .
H8BB C8B H8BC 109.5 . .
C7 C9 H9A 109.5 . .
C7 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C7 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C7 C10 H10A 109.5 . .
C7 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C7 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
S5 C11 H11A 109.5 . .
S5 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
S5 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C14 C12 C13 109(3) . .
C14 C12 C15B 125(3) . .
C13 C12 C15B 90(2) . .
C14 C12 C13B 94(3) . .
C13 C12 C13B 17(4) . .
C15B C12 C13B 106(3) . .
C14 C12 C14B 22(5) . .
C13 C12 C14B 128(3) . .
C15B C12 C14B 108(3) . .
C13B C12 C14B 115(3) . .
C14 C12 C15 119(4) . .
C13 C12 C15 109(3) . .
C15B C12 C15 19(3) . .
C13B C12 C15 125(3) . .
C14B C12 C15 99(4) . .
C14 C12 S6 104.2(17) . .
C13 C12 S6 110.8(11) . .
C15B C12 S6 116.2(14) . .
C13B C12 S6 108.2(17) . .
C14B C12 S6 104(2) . .
C15 C12 S6 104.5(14) . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C12 C14 H14A 109.5 . .
C12 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C12 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C12 C15 H15A 109.5 . .
C12 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C12 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C12 C13B H13D 109.5 . .
C12 C13B H13E 109.5 . .
H13D C13B H13E 109.5 . .
C12 C13B H13F 109.5 . .
H13D C13B H13F 109.5 . .
H13E C13B H13F 109.5 . .
C12 C14B H14D 109.5 . .
C12 C14B H14E 109.5 . .
H14D C14B H14E 109.5 . .
C12 C14B H14F 109.5 . .
H14D C14B H14F 109.5 . .
H14E C14B H14F 109.5 . .
C12 C15B H15D 109.5 . .
C12 C15B H15E 109.5 . .
H15D C15B H15E 109.5 . .
C12 C15B H15F 109.5 . .
H15D C15B H15F 109.5 . .
H15E C15B H15F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 S5 2.190(2) 2_665
Ni1 S6 2.2006(18) 2_665
Ni1 S1 2.202(2) .
Ni1 S2 2.2070(19) .
Ni1 Ni2 2.8871(12) .
Ni2 S4 2.1959(19) .
Ni2 S3 2.1994(18) .
Ni2 S1 2.1991(18) .
Ni2 S2 2.2068(19) .
Ni2 Ni3 2.9491(12) .
Ni3 S4 2.1930(19) .
Ni3 S6 2.1985(19) .
Ni3 S5 2.1989(18) .
Ni3 S3 2.2000(18) .
S1 C1 1.815(7) .
S2 C2 1.863(7) .
S3 C6 1.819(7) .
S4 C7 1.838(8) .
S5 C11 1.808(7) .
S5 Ni1 2.1898(19) 2_665
S6 C12 1.878(8) .
S6 Ni1 2.2006(18) 2_665
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C2 C5 1.49(2) .
C2 C3B 1.48(3) .
C2 C4B 1.49(2) .
C2 C5B 1.49(3) .
C2 C3 1.53(2) .
C2 C4 1.58(2) .
C3 H3A 0.9600 .
C3 H3B 0.9600 .
C3 H3C 0.9600 .
C4 H4A 0.9600 .
C4 H4B 0.9600 .
C4 H4C 0.9600 .
C5 H5A 0.9600 .
C5 H5B 0.9600 .
C5 H5C 0.9600 .
C3B H3BA 0.9600 .
C3B H3BB 0.9600 .
C3B H3BC 0.9600 .
C4B H4BA 0.9600 .
C4B H4BB 0.9600 .
C4B H4BC 0.9600 .
C5B H5BA 0.9600 .
C5B H5BB 0.9600 .
C5B H5BC 0.9600 .
C6 H6A 0.9600 .
C6 H6B 0.9600 .
C6 H6C 0.9600 .
C7 C8B 1.482(14) .
C7 C8 1.484(14) .
C7 C10 1.516(11) .
C7 C9 1.536(11) .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C8B H8BA 0.9600 .
C8B H8BB 0.9600 .
C8B H8BC 0.9600 .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C12 C14 1.42(4) .
C12 C13 1.44(3) .
C12 C15B 1.49(4) .
C12 C13B 1.55(5) .
C12 C14B 1.56(5) .
C12 C15 1.57(5) .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C13B H13D 0.9600 .
C13B H13E 0.9600 .
C13B H13F 0.9600 .
C14B H14D 0.9600 .
C14B H14E 0.9600 .
C14B H14F 0.9600 .
C15B H15D 0.9600 .
C15B H15E 0.9600 .
C15B H15F 0.9600 .
