#------------------------------------------------------------------------------
#$Date: 2019-11-23 20:40:27 +0200 (Sat, 23 Nov 2019) $
#$Revision: 234898 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/95/4349583.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_4349583
loop_
_publ_author_name
'Andrade, Marta M.'
'Silva, Rafaela A. L.'
'Santos, Isabel C.'
'Lopes, Elsa B.'
'Rabaça, Sandra'
'Pereira, Laura C. J.'
'Coutinho, Joana T.'
'Telo, João P.'
'Rovira, Concepció'
'Almeida, Manuel'
'Belo, Dulce'
_publ_section_title
;
 Gold and nickel alkyl substituted bis-thiophenedithiolene complexes:
 anionic and neutral forms
;
_journal_issue                   2
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              270
_journal_paper_doi               10.1039/C6QI00447D
_journal_volume                  4
_journal_year                    2017
_chemical_formula_moiety         'C20 H28 Ni S6, C24 H20 P'
_chemical_formula_sum            'C44 H48 Ni P S6'
_chemical_formula_weight         858.86
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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
_audit_update_record
;
2016-09-21 deposited with the CCDC.
2016-11-29 downloaded from the CCDC.
;
_cell_angle_alpha                92.5270(10)
_cell_angle_beta                 91.6840(10)
_cell_angle_gamma                102.4910(10)
_cell_formula_units_Z            2
_cell_length_a                   11.6857(4)
_cell_length_b                   12.1266(4)
_cell_length_c                   15.3809(5)
_cell_measurement_reflns_used    7261
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.10
_cell_measurement_theta_min      2.27
_cell_volume                     2124.24(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    ORTEP3(Farrugia,1997)
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare et al, 1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0295
_diffrn_reflns_av_sigmaI/netI    0.0436
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15695
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.56
_exptl_absorpt_coefficient_mu    0.820
_exptl_absorpt_correction_T_max  0.9525
_exptl_absorpt_correction_T_min  0.6846
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             902
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.406
_refine_diff_density_min         -0.238
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         8003
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0320
_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)+(0.0310P)²+0.4882P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0745
_refine_ls_wR_factor_ref         0.0780
_reflns_number_gt                6733
_reflns_number_total             8003
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6qi00447d2.cif
_cod_data_source_block           compound_4
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4349583
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
Ni1 Ni 0.5000 0.5000 0.5000 0.02115(9) Uani 1 2 d S
Ni2 Ni 0.0000 0.5000 0.0000 0.01727(9) Uani 1 2 d S
S1 S 0.39202(5) 0.52849(4) 0.60627(3) 0.02532(13) Uani 1 1 d .
S3 S 0.22759(5) 0.35662(4) 0.71012(3) 0.02677(13) Uani 1 1 d .
S2 S 0.42654(5) 0.31997(4) 0.49034(3) 0.02605(13) Uani 1 1 d .
S4 S 0.12719(4) 0.44089(4) 0.07980(3) 0.02132(12) Uani 1 1 d .
S5 S -0.12348(5) 0.48881(4) 0.10260(3) 0.02190(12) Uani 1 1 d .
S6 S -0.11531(5) 0.38557(4) 0.28015(3) 0.02439(12) Uani 1 1 d .
P1 P 0.62558(5) 0.16328(4) 0.84646(3) 0.02051(12) Uani 1 1 d .
C1 C 0.32239(18) 0.39248(16) 0.62707(13) 0.0222(4) Uani 1 1 d .
C4 C 0.20754(19) 0.21284(16) 0.68036(14) 0.0254(5) Uani 1 1 d .
C8 C 0.1251(2) 0.12783(18) 0.73157(15) 0.0341(5) Uani 1 1 d .
H8 H 0.1617 0.0614 0.7392 0.041 Uiso 1 1 calc R
C9 C 0.1051(3) 0.1762(2) 0.82276(15) 0.0450(7) Uani 1 1 d .
H9C H 0.1796 0.1947 0.8568 0.068 Uiso 1 1 calc R
H9B H 0.0485 0.1200 0.8524 0.068 Uiso 1 1 calc R
H9A H 0.0745 0.2448 0.8171 0.068 Uiso 1 1 calc R
C10 C 0.0076(2) 0.0857(2) 0.68158(17) 0.0451(7) Uani 1 1 d .
H10B H -0.0310 0.1490 0.6743 0.068 Uiso 1 1 calc R
H10C H -0.0426 0.0276 0.7142 0.068 Uiso 1 1 calc R
H10A H 0.0209 0.0533 0.6242 0.068 Uiso 1 1 calc R
C3 C 0.26858(19) 0.19431(16) 0.60904(13) 0.0235(5) Uani 1 1 d .
C5 C 0.2620(2) 0.07837(16) 0.56559(14) 0.0273(5) Uani 1 1 d .
H5 H 0.2095 0.0225 0.6007 0.033 Uiso 1 1 calc R
C7 C 0.2050(2) 0.06971(18) 0.47402(15) 0.0370(6) Uani 1 1 d .
H7C H 0.2537 0.1240 0.4376 0.055 Uiso 1 1 calc R
H7B H 0.1269 0.0866 0.4773 0.055 Uiso 1 1 calc R
H7A H 0.1979 -0.0071 0.4485 0.055 Uiso 1 1 calc R
C6 C 0.3798(2) 0.04444(18) 0.56399(17) 0.0389(6) Uani 1 1 d .
H6C H 0.4335 0.0968 0.5292 0.058 Uiso 1 1 calc R
H6A H 0.3691 -0.0326 0.5381 0.058 Uiso 1 1 calc R
H6B H 0.4127 0.0473 0.6236 0.058 Uiso 1 1 calc R
C2 C 0.33597(18) 0.29874(16) 0.57856(13) 0.0218(4) Uani 1 1 d .
C34 C 0.8861(2) 0.0724(2) 1.04313(15) 0.0374(6) Uani 1 1 d .
H34 H 0.9411 0.0541 1.0837 0.045 Uiso 1 1 calc R
C33 C 0.8808(2) 0.18389(19) 1.03386(15) 0.0355(6) Uani 1 1 d .
H33 H 0.9323 0.2421 1.0681 0.043 Uiso 1 1 calc R
C32 C 0.8015(2) 0.21132(17) 0.97555(14) 0.0300(5) Uani 1 1 d .
H32 H 0.7974 0.2882 0.9703 0.036 Uiso 1 1 calc R
C31 C 0.72663(18) 0.12624(16) 0.92387(13) 0.0231(4) Uani 1 1 d .
C21 C 0.70151(18) 0.23946(15) 0.76036(13) 0.0221(4) Uani 1 1 d .
C26 C 0.6399(2) 0.24566(18) 0.68279(15) 0.0322(5) Uani 1 1 d .
H26 H 0.5592 0.2098 0.6759 0.039 Uiso 1 1 calc R
C25 C 0.6971(2) 0.3047(2) 0.61530(16) 0.0407(6) Uani 1 1 d .
H25 H 0.6553 0.3098 0.5622 0.049 Uiso 1 1 calc R
C24 C 0.8137(2) 0.35548(18) 0.62552(16) 0.0391(6) Uani 1 1 d .
H24 H 0.8524 0.3954 0.5791 0.047 Uiso 1 1 calc R
C44 C 0.4065(2) -0.17313(18) 0.73357(15) 0.0348(6) Uani 1 1 d .
H44 H 0.3629 -0.2448 0.7116 0.042 Uiso 1 1 calc R
C45 C 0.5177(2) -0.13187(17) 0.70503(14) 0.0289(5) Uani 1 1 d .
H45 H 0.5503 -0.1751 0.6633 0.035 Uiso 1 1 calc R
C46 C 0.58170(19) -0.02797(16) 0.73690(13) 0.0236(4) Uani 1 1 d .
H46 H 0.6578 0.0007 0.7165 0.028 Uiso 1 1 calc R
C41 C 0.53481(18) 0.03493(16) 0.79907(13) 0.0216(4) Uani 1 1 d .
C23 C 0.8755(2) 0.34944(18) 0.70198(16) 0.0371(6) Uani 1 1 d .
H23 H 0.9564 0.3848 0.7081 0.045 Uiso 1 1 calc R
C22 C 0.81965(19) 0.29177(17) 0.76994(14) 0.0297(5) Uani 1 1 d .
H22 H 0.8620 0.2879 0.8230 0.036 Uiso 1 1 calc R
C51 C 0.53829(18) 0.24570(16) 0.90346(14) 0.0262(5) Uani 1 1 d .
C52 C 0.5243(2) 0.23460(19) 0.99218(16) 0.0401(6) Uani 1 1 d .
H52 H 0.5617 0.1847 1.0225 0.048 Uiso 1 1 calc R
C53 C 0.4557(3) 0.2965(2) 1.03640(19) 0.0522(8) Uani 1 1 d .
H53 H 0.4465 0.2893 1.0972 0.063 Uiso 1 1 calc R
C54 C 0.4012(2) 0.3678(2) 0.99302(19) 0.0497(8) Uani 1 1 d .
H54 H 0.3538 0.4095 1.0238 0.060 Uiso 1 1 calc R
C55 C 0.4143(2) 0.3798(2) 0.90516(19) 0.0499(7) Uani 1 1 d .
H55 H 0.3760 0.4295 0.8754 0.060 Uiso 1 1 calc R
C56 C 0.4839(2) 0.3186(2) 0.85988(16) 0.0397(6) Uani 1 1 d .
H56 H 0.4938 0.3271 0.7993 0.048 Uiso 1 1 calc R
C35 C 0.8111(2) -0.01270(19) 0.99338(15) 0.0375(6) Uani 1 1 d .
H35 H 0.8145 -0.0894 1.0001 0.045 Uiso 1 1 calc R
C36 C 0.7317(2) 0.01365(17) 0.93420(14) 0.0287(5) Uani 1 1 d .
H36 H 0.6803 -0.0450 0.9003 0.034 Uiso 1 1 calc R
C42 C 0.4227(2) -0.00635(18) 0.82735(14) 0.0307(5) Uani 1 1 d .
H42 H 0.3899 0.0364 0.8693 0.037 Uiso 1 1 calc R
C43 C 0.3585(2) -0.11067(19) 0.79400(16) 0.0393(6) Uani 1 1 d .
H43 H 0.2814 -0.1390 0.8128 0.047 Uiso 1 1 calc R
C12 C 0.05530(18) 0.40735(15) 0.17586(12) 0.0189(4) Uani 1 1 d .
C11 C -0.05502(18) 0.42884(15) 0.18261(12) 0.0204(4) Uani 1 1 d .
C14 C 0.0086(2) 0.33566(16) 0.31106(13) 0.0251(5) Uani 1 1 d .
C18 C 0.0107(2) 0.27838(18) 0.39652(13) 0.0317(5) Uani 1 1 d .
H18 H 0.0529 0.2157 0.3869 0.038 Uiso 1 1 calc R
C19 C -0.1118(3) 0.2251(2) 0.42396(16) 0.0498(8) Uani 1 1 d .
H19B H -0.1554 0.2844 0.4355 0.075 Uiso 1 1 calc R
H19C H -0.1064 0.1840 0.4769 0.075 Uiso 1 1 calc R
H19A H -0.1527 0.1724 0.3772 0.075 Uiso 1 1 calc R
C20 C 0.0787(2) 0.3582(2) 0.46918(14) 0.0363(6) Uani 1 1 d .
H20C H 0.1590 0.3876 0.4515 0.054 Uiso 1 1 calc R
H20B H 0.0808 0.3168 0.5223 0.054 Uiso 1 1 calc R
H20A H 0.0400 0.4212 0.4803 0.054 Uiso 1 1 calc R
C13 C 0.09274(19) 0.35399(16) 0.25033(13) 0.0232(5) Uani 1 1 d .
C15 C 0.2077(2) 0.31732(18) 0.25953(14) 0.0306(5) Uani 1 1 d .
H15 H 0.2127 0.2892 0.3194 0.037 Uiso 1 1 calc R
C17 C 0.2096(2) 0.21813(19) 0.19453(15) 0.0383(6) Uani 1 1 d .
H17A H 0.1428 0.1558 0.2038 0.057 Uiso 1 1 calc R
H17C H 0.2828 0.1925 0.2033 0.057 Uiso 1 1 calc R
H17B H 0.2042 0.2427 0.1350 0.057 Uiso 1 1 calc R
C16 C 0.3139(2) 0.4134(2) 0.25091(15) 0.0380(6) Uani 1 1 d .
H16A H 0.3125 0.4421 0.1924 0.057 Uiso 1 1 calc R
H16B H 0.3858 0.3854 0.2603 0.057 Uiso 1 1 calc R
H16C H 0.3120 0.4744 0.2944 0.057 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'
P P 0.1023 0.0942 '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
S1 Ni1 S1 180.0 . 2_666
S1 Ni1 S2 86.919(18) . 2_666
S1 Ni1 S2 93.081(19) 2_666 2_666
S1 Ni1 S2 93.081(19) . .
S1 Ni1 S2 86.919(18) 2_666 .
S2 Ni1 S2 180.0 2_666 .
S5 Ni2 S5 180.00(3) . 2_565
S5 Ni2 S4 86.924(19) . 2_565
S5 Ni2 S4 93.076(19) 2_565 2_565
S5 Ni2 S4 93.076(19) . .
S5 Ni2 S4 86.924(19) 2_565 .
S4 Ni2 S4 180.00(2) 2_565 .
C1 S1 Ni1 101.75(7) . .
C1 S3 C4 91.46(10) . .
C2 S2 Ni1 103.53(7) . .
C12 S4 Ni2 103.72(7) . .
C11 S5 Ni2 101.76(7) . .
C11 S6 C14 91.51(10) . .
C31 P1 C21 111.04(10) . .
C31 P1 C41 108.08(9) . .
C21 P1 C41 107.86(9) . .
C31 P1 C51 108.00(10) . .
C21 P1 C51 111.32(10) . .
C41 P1 C51 110.51(10) . .
C2 C1 S1 123.53(15) . .
C2 C1 S3 111.64(15) . .
S1 C1 S3 124.83(12) . .
C3 C4 C8 128.90(18) . .
C3 C4 S3 112.16(15) . .
C8 C4 S3 118.89(15) . .
C4 C8 C10 110.84(19) . .
C4 C8 C9 112.23(18) . .
C10 C8 C9 110.0(2) . .
C4 C8 H8 107.9 . .
C10 C8 H8 107.9 . .
C9 C8 H8 107.9 . .
C8 C9 H9C 109.5 . .
C8 C9 H9B 109.5 . .
H9C C9 H9B 109.5 . .
C8 C9 H9A 109.5 . .
H9C C9 H9A 109.5 . .
H9B C9 H9A 109.5 . .
C8 C10 H10B 109.5 . .
C8 C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C8 C10 H10A 109.5 . .
H10B C10 H10A 109.5 . .
H10C C10 H10A 109.5 . .
C4 C3 C2 111.65(17) . .
C4 C3 C5 123.66(18) . .
C2 C3 C5 124.65(18) . .
C3 C5 C6 113.38(18) . .
C3 C5 C7 110.97(17) . .
C6 C5 C7 111.06(19) . .
C3 C5 H5 107.0 . .
C6 C5 H5 107.0 . .
C7 C5 H5 107.0 . .
C5 C7 H7C 109.5 . .
C5 C7 H7B 109.5 . .
H7C C7 H7B 109.5 . .
C5 C7 H7A 109.5 . .
H7C C7 H7A 109.5 . .
H7B C7 H7A 109.5 . .
C5 C6 H6C 109.5 . .
C5 C6 H6A 109.5 . .
H6C C6 H6A 109.5 . .
C5 C6 H6B 109.5 . .
H6C C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C1 C2 C3 113.07(18) . .
C1 C2 S2 117.68(15) . .
C3 C2 S2 129.24(15) . .
C33 C34 C35 120.0(2) . .
C33 C34 H34 120.0 . .
C35 C34 H34 120.0 . .
C32 C33 C34 120.5(2) . .
C32 C33 H33 119.8 . .
C34 C33 H33 119.8 . .
C33 C32 C31 120.1(2) . .
C33 C32 H32 120.0 . .
C31 C32 H32 120.0 . .
C36 C31 C32 119.1(2) . .
C36 C31 P1 121.20(16) . .
C32 C31 P1 119.67(16) . .
C26 C21 C22 119.89(19) . .
C26 C21 P1 118.69(16) . .
C22 C21 P1 121.42(17) . .
C21 C26 C25 119.6(2) . .
C21 C26 H26 120.2 . .
C25 C26 H26 120.2 . .
C24 C25 C26 119.9(2) . .
C24 C25 H25 120.1 . .
C26 C25 H25 120.1 . .
C25 C24 C23 120.9(2) . .
C25 C24 H24 119.5 . .
C23 C24 H24 119.5 . .
C45 C44 C43 120.3(2) . .
C45 C44 H44 119.9 . .
C43 C44 H44 119.9 . .
C46 C45 C44 120.2(2) . .
C46 C45 H45 119.9 . .
C44 C45 H45 119.9 . .
C45 C46 C41 120.1(2) . .
C45 C46 H46 120.0 . .
C41 C46 H46 120.0 . .
C42 C41 C46 119.73(18) . .
C42 C41 P1 121.34(15) . .
C46 C41 P1 118.78(16) . .
C24 C23 C22 119.9(2) . .
C24 C23 H23 120.1 . .
C22 C23 H23 120.1 . .
C23 C22 C21 119.8(2) . .
C23 C22 H22 120.1 . .
C21 C22 H22 120.1 . .
C56 C51 C52 119.8(2) . .
C56 C51 P1 120.78(17) . .
C52 C51 P1 119.43(18) . .
C53 C52 C51 119.8(3) . .
C53 C52 H52 120.1 . .
C51 C52 H52 120.1 . .
C54 C53 C52 120.3(3) . .
C54 C53 H53 119.9 . .
C52 C53 H53 119.9 . .
C53 C54 C55 120.6(2) . .
C53 C54 H54 119.7 . .
C55 C54 H54 119.7 . .
C54 C55 C56 119.8(3) . .
C54 C55 H55 120.1 . .
C56 C55 H55 120.1 . .
C51 C56 C55 119.7(2) . .
C51 C56 H56 120.1 . .
C55 C56 H56 120.1 . .
C36 C35 C34 120.1(2) . .
C36 C35 H35 119.9 . .
C34 C35 H35 119.9 . .
C35 C36 C31 120.2(2) . .
C35 C36 H36 119.9 . .
C31 C36 H36 119.9 . .
C41 C42 C43 119.7(2) . .
C41 C42 H42 120.2 . .
C43 C42 H42 120.2 . .
C44 C43 C42 120.1(2) . .
C44 C43 H43 120.0 . .
C42 C43 H43 120.0 . .
C11 C12 C13 113.37(17) . .
C11 C12 S4 117.56(15) . .
C13 C12 S4 129.00(16) . .
C12 C11 S5 123.57(15) . .
C12 C11 S6 111.31(15) . .
S5 C11 S6 125.11(12) . .
C13 C14 C18 128.6(2) . .
C13 C14 S6 112.16(16) . .
C18 C14 S6 119.26(16) . .
C14 C18 C19 112.0(2) . .
C14 C18 C20 112.25(18) . .
C19 C18 C20 110.97(19) . .
C14 C18 H18 107.1 . .
C19 C18 H18 107.1 . .
C20 C18 H18 107.1 . .
C18 C19 H19B 109.5 . .
C18 C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C18 C19 H19A 109.5 . .
H19B C19 H19A 109.5 . .
H19C C19 H19A 109.5 . .
C18 C20 H20C 109.5 . .
C18 C20 H20B 109.5 . .
H20C C20 H20B 109.5 . .
C18 C20 H20A 109.5 . .
H20C C20 H20A 109.5 . .
H20B C20 H20A 109.5 . .
C14 C13 C12 111.61(19) . .
C14 C13 C15 123.35(19) . .
C12 C13 C15 124.98(18) . .
C13 C15 C16 113.16(18) . .
C13 C15 C17 110.26(19) . .
C16 C15 C17 111.18(19) . .
C13 C15 H15 107.3 . .
C16 C15 H15 107.3 . .
C17 C15 H15 107.3 . .
C15 C17 H17A 109.5 . .
C15 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
C15 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
H17C C17 H17B 109.5 . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 S1 2.1547(5) .
Ni1 S1 2.1547(5) 2_666
Ni1 S2 2.1630(5) 2_666
Ni1 S2 2.1630(5) .
Ni2 S5 2.1584(5) .
Ni2 S5 2.1584(5) 2_565
Ni2 S4 2.1588(5) 2_565
Ni2 S4 2.1588(5) .
S1 C1 1.722(2) .
S3 C1 1.724(2) .
S3 C4 1.747(2) .
S2 C2 1.739(2) .
S4 C12 1.7413(19) .
S5 C11 1.719(2) .
S6 C11 1.7303(19) .
S6 C14 1.747(2) .
P1 C31 1.791(2) .
P1 C21 1.793(2) .
P1 C41 1.794(2) .
P1 C51 1.796(2) .
C1 C2 1.373(3) .
C4 C3 1.362(3) .
C4 C8 1.516(3) .
C8 C10 1.529(3) .
C8 C9 1.540(3) .
C8 H8 1.0000 .
C9 H9C 0.9800 .
C9 H9B 0.9800 .
C9 H9A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C10 H10A 0.9800 .
C3 C2 1.444(3) .
C3 C5 1.515(3) .
C5 C6 1.520(3) .
C5 C7 1.529(3) .
C5 H5 1.0000 .
C7 H7C 0.9800 .
C7 H7B 0.9800 .
C7 H7A 0.9800 .
C6 H6C 0.9800 .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C34 C33 1.380(3) .
C34 C35 1.385(3) .
C34 H34 0.9500 .
C33 C32 1.373(3) .
C33 H33 0.9500 .
C32 C31 1.399(3) .
C32 H32 0.9500 .
C31 C36 1.395(3) .
C21 C26 1.389(3) .
C21 C22 1.390(3) .
C26 C25 1.392(3) .
C26 H26 0.9500 .
C25 C24 1.370(4) .
C25 H25 0.9500 .
C24 C23 1.375(4) .
C24 H24 0.9500 .
C44 C45 1.380(3) .
C44 C43 1.381(3) .
C44 H44 0.9500 .
C45 C46 1.379(3) .
C45 H45 0.9500 .
C46 C41 1.394(3) .
C46 H46 0.9500 .
C41 C42 1.388(3) .
C23 C22 1.384(3) .
C23 H23 0.9500 .
C22 H22 0.9500 .
C51 C56 1.380(3) .
C51 C52 1.388(3) .
C52 C53 1.384(3) .
C52 H52 0.9500 .
C53 C54 1.365(4) .
C53 H53 0.9500 .
C54 C55 1.375(4) .
C54 H54 0.9500 .
C55 C56 1.395(3) .
C55 H55 0.9500 .
C56 H56 0.9500 .
C35 C36 1.377(3) .
C35 H35 0.9500 .
C36 H36 0.9500 .
C42 C43 1.391(3) .
C42 H42 0.9500 .
C43 H43 0.9500 .
C12 C11 1.375(3) .
C12 C13 1.442(3) .
C14 C13 1.366(3) .
C14 C18 1.515(3) .
C18 C19 1.518(3) .
C18 C20 1.529(3) .
C18 H18 1.0000 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C19 H19A 0.9800 .
C20 H20C 0.9800 .
C20 H20B 0.9800 .
C20 H20A 0.9800 .
C13 C15 1.509(3) .
C15 C16 1.521(3) .
C15 C17 1.534(3) .
C15 H15 1.0000 .
C17 H17A 0.9800 .
C17 H17C 0.9800 .
C17 H17B 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
