#------------------------------------------------------------------------------
#$Date: 2016-02-04 01:08:22 +0200 (Thu, 04 Feb 2016) $
#$Revision: 175488 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/45/4344551.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_4344551
loop_
_publ_author_name
'Zarkadoulas, Athanasios'
'Field, Martin J.'
'Papatriantafyllopoulou, Constantina'
'Fize, Jennifer'
'Artero, Vincent'
'Mitsopoulou, Christiana A.'
_publ_section_title
;
 Experimental and Theoretical Insight into Electrocatalytic Hydrogen
 Evolution with Nickel Bis(aryldithiolene) Complexes as Catalysts.
;
_journal_issue                   2
_journal_name_full               'Inorganic chemistry'
_journal_page_first              432
_journal_page_last               444
_journal_paper_doi               10.1021/acs.inorgchem.5b02000
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C32 H28 Ni O4 S4, C16 H36 N'
_chemical_formula_sum            'C48 H64 N Ni O4 S4'
_chemical_formula_weight         905.95
_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                106.901(5)
_cell_angle_beta                 93.890(4)
_cell_angle_gamma                107.188(5)
_cell_formula_units_Z            2
_cell_length_a                   9.6860(4)
_cell_length_b                   15.9951(11)
_cell_length_c                   16.9499(9)
_cell_measurement_reflns_used    6359
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.8569
_cell_measurement_theta_min      3.0566
_cell_volume                     2366.2(3)
_computing_cell_refinement       'CrysAlis RED'
_computing_data_collection       'CrysAlis CCD'
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics
;
 DIAMOND (Brandenburg, 2006)
 MERCURY (Bruno et al. 2002)
;
_computing_publication_material  'WINGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4223
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_sigmaI/netI    0.0472
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14960
_diffrn_reflns_theta_full        66.99
_diffrn_reflns_theta_max         66.99
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    2.568
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86697
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Empirical absorption correction (CrysAlis RED, Oxford Diffraction)'
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedra
_exptl_crystal_F_000             966
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.769
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     526
_refine_ls_number_reflns         8430
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0448
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0799P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1190
_refine_ls_wR_factor_ref         0.1268
_reflns_number_gt                6975
_reflns_number_total             8430
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b02000_si_002.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 
;
_cod_original_cell_volume        2366.2(2)
_cod_database_code               4344551
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 0.0000 0.0000 0.0000 0.02433(14) Uani 1 2 d S
Ni2 Ni 1.0000 0.0000 0.5000 0.02447(14) Uani 1 2 d S
S1 S -0.21977(6) -0.03634(4) 0.02513(4) 0.02703(14) Uani 1 1 d .
S2 S 0.02772(6) 0.14190(4) 0.06127(4) 0.02621(14) Uani 1 1 d .
S3 S 0.80447(6) 0.03017(4) 0.47021(4) 0.02600(14) Uani 1 1 d .
S4 S 0.88458(6) -0.14347(4) 0.43626(4) 0.02626(14) Uani 1 1 d .
O1 O 0.40148(18) 0.29084(12) 0.44385(11) 0.0325(4) Uani 1 1 d .
O2 O -0.85685(18) -0.28934(12) 0.06364(12) 0.0323(4) Uani 1 1 d .
O3 O -0.3231(2) -0.58071(12) -0.24299(12) 0.0390(4) Uani 1 1 d .
O4 O 1.2435(2) 0.58425(12) 0.73132(12) 0.0382(4) Uani 1 1 d .
N1 N 0.1754(2) -0.01656(15) 0.25359(13) 0.0302(4) Uani 1 1 d .
C1 C -0.2940(2) -0.15650(16) -0.01855(15) 0.0260(5) Uani 1 1 d .
C2 C -0.2079(2) -0.20336(16) -0.05869(14) 0.0246(5) Uani 1 1 d .
C3 C -0.2496(2) -0.30398(16) -0.10403(15) 0.0266(5) Uani 1 1 d .
C4 C -0.1542(2) -0.35180(16) -0.09143(15) 0.0277(5) Uani 1 1 d .
H4 H -0.0700 -0.3211 -0.0512 0.033 Uiso 1 1 calc R
C5 C -0.1829(3) -0.44312(17) -0.13739(16) 0.0314(5) Uani 1 1 d .
H5 H -0.1184 -0.4734 -0.1276 0.038 Uiso 1 1 calc R
C6 C -0.3076(3) -0.49077(17) -0.19856(16) 0.0312(5) Uani 1 1 d .
C7 C -0.4053(3) -0.44519(17) -0.21099(16) 0.0328(5) Uani 1 1 d .
H7 H -0.4902 -0.4764 -0.2507 0.039 Uiso 1 1 calc R
C8 C -0.3757(3) -0.35330(17) -0.16410(16) 0.0297(5) Uani 1 1 d .
H8 H -0.4417 -0.3236 -0.1729 0.036 Uiso 1 1 calc R
C9 C -0.4247(3) -0.62215(19) -0.31930(19) 0.0449(7) Uani 1 1 d .
H9A H -0.4266 -0.6846 -0.3447 0.067 Uiso 1 1 calc R
H9B H -0.3953 -0.5874 -0.3565 0.067 Uiso 1 1 calc R
H9C H -0.5206 -0.6223 -0.3081 0.067 Uiso 1 1 calc R
C10 C -0.4437(2) -0.19798(16) -0.00300(14) 0.0253(5) Uani 1 1 d .
C11 C -0.4880(2) -0.28089(16) 0.01399(15) 0.0275(5) Uani 1 1 d .
H11 H -0.4244 -0.3150 0.0105 0.033 Uiso 1 1 calc R
C12 C -0.6244(2) -0.31473(16) 0.03602(15) 0.0282(5) Uani 1 1 d .
H12 H -0.6507 -0.3701 0.0478 0.034 Uiso 1 1 calc R
C13 C -0.5459(2) -0.14997(16) 0.00036(15) 0.0263(5) Uani 1 1 d .
H13 H -0.5206 -0.0948 -0.0117 0.032 Uiso 1 1 calc R
C14 C -0.6821(2) -0.18306(16) 0.02117(15) 0.0273(5) Uani 1 1 d .
H14 H -0.7478 -0.1506 0.0224 0.033 Uiso 1 1 calc R
C15 C -0.7211(2) -0.26457(16) 0.04026(15) 0.0277(5) Uani 1 1 d .
C16 C -0.8955(3) -0.36877(18) 0.08995(19) 0.0387(6) Uani 1 1 d .
H16A H -0.9918 -0.3795 0.1045 0.058 Uiso 1 1 calc R
H16B H -0.8261 -0.3587 0.1378 0.058 Uiso 1 1 calc R
H16C H -0.8945 -0.4217 0.0453 0.058 Uiso 1 1 calc R
C17 C 0.8503(2) 0.14992(16) 0.51468(15) 0.0261(5) Uani 1 1 d .
C18 C 0.7353(2) 0.18965(16) 0.49763(14) 0.0253(5) Uani 1 1 d .
C19 C 0.7677(2) 0.26636(16) 0.47065(15) 0.0286(5) Uani 1 1 d .
H19 H 0.8637 0.2941 0.4650 0.034 Uiso 1 1 calc R
C20 C 0.6606(3) 0.30297(16) 0.45182(15) 0.0280(5) Uani 1 1 d .
H20 H 0.6844 0.3540 0.4333 0.034 Uiso 1 1 calc R
C21 C 0.5170(2) 0.26172(16) 0.46127(15) 0.0274(5) Uani 1 1 d .
C22 C 0.4824(2) 0.18561(16) 0.48868(15) 0.0278(5) Uani 1 1 d .
H22 H 0.3867 0.1588 0.4956 0.033 Uiso 1 1 calc R
C23 C 0.5897(2) 0.14940(16) 0.50580(15) 0.0266(5) Uani 1 1 d .
H23 H 0.5649 0.0975 0.5230 0.032 Uiso 1 1 calc R
C24 C 0.4306(3) 0.36576(19) 0.41159(19) 0.0392(6) Uani 1 1 d .
H24A H 0.3419 0.3793 0.4021 0.059 Uiso 1 1 calc R
H24B H 0.4664 0.3493 0.3598 0.059 Uiso 1 1 calc R
H24C H 0.5030 0.4193 0.4511 0.059 Uiso 1 1 calc R
C25 C 0.9887(2) 0.20012(16) 0.55695(15) 0.0256(5) Uani 1 1 d .
C26 C 1.0460(2) 0.30175(16) 0.60051(15) 0.0258(5) Uani 1 1 d .
C27 C 0.9756(2) 0.34719(16) 0.65865(15) 0.0281(5) Uani 1 1 d .
H27 H 0.8855 0.3138 0.6681 0.034 Uiso 1 1 calc R
C28 C 1.0359(3) 0.44113(17) 0.70310(16) 0.0306(5) Uani 1 1 d .
H28 H 0.9864 0.4698 0.7416 0.037 Uiso 1 1 calc R
C29 C 1.1705(3) 0.49220(17) 0.68985(16) 0.0310(5) Uani 1 1 d .
C30 C 1.2408(3) 0.44845(17) 0.62949(17) 0.0324(5) Uani 1 1 d .
H30 H 1.3287 0.4825 0.6183 0.039 Uiso 1 1 calc R
C31 C 1.1798(2) 0.35459(17) 0.58643(16) 0.0291(5) Uani 1 1 d .
H31 H 1.2286 0.3260 0.5473 0.035 Uiso 1 1 calc R
C32 C 1.1954(3) 0.62476(18) 0.80652(19) 0.0423(6) Uani 1 1 d .
H32A H 1.2532 0.6891 0.8301 0.064 Uiso 1 1 calc R
H32B H 1.2064 0.5935 0.8458 0.064 Uiso 1 1 calc R
H32C H 1.0941 0.6190 0.7942 0.064 Uiso 1 1 calc R
C33 C 0.1093(3) 0.05077(18) 0.30771(15) 0.0318(5) Uani 1 1 d .
H33A H 0.0288 0.0156 0.3284 0.038 Uiso 1 1 calc R
H33B H 0.1831 0.0922 0.3558 0.038 Uiso 1 1 calc R
C34 C 0.0532(3) 0.1089(2) 0.26583(17) 0.0384(6) Uani 1 1 d .
H34A H -0.0347 0.0698 0.2254 0.046 Uiso 1 1 calc R
H34B H 0.1266 0.1362 0.2362 0.046 Uiso 1 1 calc R
C35 C 0.0185(3) 0.1854(2) 0.33103(18) 0.0410(6) Uani 1 1 d .
H35A H -0.0704 0.1583 0.3506 0.049 Uiso 1 1 calc R
H35B H 0.0976 0.2139 0.3786 0.049 Uiso 1 1 calc R
C36 C -0.0014(3) 0.2593(2) 0.2964(2) 0.0454(7) Uani 1 1 d .
H36A H -0.0223 0.3059 0.3393 0.068 Uiso 1 1 calc R
H36B H -0.0813 0.2317 0.2502 0.068 Uiso 1 1 calc R
H36C H 0.0869 0.2869 0.2777 0.068 Uiso 1 1 calc R
C37 C 0.2868(3) 0.03108(18) 0.20813(16) 0.0345(6) Uani 1 1 d .
H37A H 0.2351 0.0465 0.1663 0.041 Uiso 1 1 calc R
H37B H 0.3329 -0.0124 0.1790 0.041 Uiso 1 1 calc R
C38 C 0.4064(3) 0.11891(19) 0.26368(17) 0.0369(6) Uani 1 1 d .
H38A H 0.3622 0.1647 0.2900 0.044 Uiso 1 1 calc R
H38B H 0.4559 0.1051 0.3075 0.044 Uiso 1 1 calc R
C39 C 0.5180(3) 0.15856(18) 0.21392(17) 0.0348(6) Uani 1 1 d .
H39A H 0.5784 0.2207 0.2481 0.042 Uiso 1 1 calc R
H39B H 0.4661 0.1633 0.1652 0.042 Uiso 1 1 calc R
C40 C 0.6173(3) 0.10146(19) 0.18498(18) 0.0382(6) Uani 1 1 d .
H40A H 0.6847 0.1304 0.1541 0.057 Uiso 1 1 calc R
H40B H 0.5588 0.0403 0.1498 0.057 Uiso 1 1 calc R
H40C H 0.6711 0.0977 0.2328 0.057 Uiso 1 1 calc R
C41 C 0.0568(3) -0.09559(18) 0.18677(15) 0.0306(5) Uani 1 1 d .
H41A H -0.0054 -0.0696 0.1612 0.037 Uiso 1 1 calc R
H41B H 0.1036 -0.1255 0.1436 0.037 Uiso 1 1 calc R
C42 C -0.0394(3) -0.16860(18) 0.21866(16) 0.0327(5) Uani 1 1 d .
H42A H -0.0788 -0.1389 0.2659 0.039 Uiso 1 1 calc R
H42B H 0.0192 -0.2011 0.2375 0.039 Uiso 1 1 calc R
C43 C -0.1650(3) -0.23764(19) 0.14965(17) 0.0352(6) Uani 1 1 d .
H43A H -0.2294 -0.2062 0.1351 0.042 Uiso 1 1 calc R
H43B H -0.1257 -0.2621 0.1002 0.042 Uiso 1 1 calc R
C44 C -0.2527(3) -0.3173(2) 0.17740(19) 0.0420(6) Uani 1 1 d .
H44A H -0.3309 -0.3595 0.1330 0.063 Uiso 1 1 calc R
H44B H -0.2929 -0.2933 0.2259 0.063 Uiso 1 1 calc R
H44C H -0.1895 -0.3493 0.1908 0.063 Uiso 1 1 calc R
C45 C 0.2467(3) -0.05289(18) 0.31348(16) 0.0350(6) Uani 1 1 d .
H45A H 0.3186 -0.0003 0.3557 0.042 Uiso 1 1 calc R
H45B H 0.1718 -0.0811 0.3418 0.042 Uiso 1 1 calc R
C46 C 0.3224(3) -0.12295(19) 0.27602(19) 0.0421(7) Uani 1 1 d .
H46A H 0.2972 -0.1716 0.3012 0.051 Uiso 1 1 calc R
H46B H 0.2843 -0.1511 0.2166 0.051 Uiso 1 1 calc R
C47 C 0.4858(3) -0.0830(2) 0.2877(2) 0.0483(7) Uani 1 1 d .
H47A H 0.5229 -0.0468 0.3462 0.058 Uiso 1 1 calc R
H47B H 0.5113 -0.0414 0.2553 0.058 Uiso 1 1 calc R
C48 C 0.5604(3) -0.1550(2) 0.2621(2) 0.0547(9) Uani 1 1 d .
H48A H 0.6646 -0.1249 0.2713 0.082 Uiso 1 1 calc R
H48B H 0.5264 -0.1901 0.2039 0.082 Uiso 1 1 calc R
H48C H 0.5377 -0.1957 0.2949 0.082 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 '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
S2 Ni1 S2 180.0 2 .
S2 Ni1 S1 89.22(2) 2 2
S2 Ni1 S1 90.78(2) . 2
S2 Ni1 S1 90.78(2) 2 .
S2 Ni1 S1 89.22(2) . .
S1 Ni1 S1 180.0 2 .
S4 Ni2 S4 180.000(1) . 2_756
S4 Ni2 S3 90.85(2) . 2_756
S4 Ni2 S3 89.15(2) 2_756 2_756
S4 Ni2 S3 89.15(2) . .
S4 Ni2 S3 90.85(2) 2_756 .
S3 Ni2 S3 179.999(2) 2_756 .
C1 S1 Ni1 105.96(8) . .
C2 S2 Ni1 105.89(8) 2 .
C17 S3 Ni2 105.43(8) . .
C25 S4 Ni2 105.69(8) 2_756 .
C21 O1 C24 117.47(19) . .
C15 O2 C16 116.75(19) . .
C6 O3 C9 116.7(2) . .
C29 O4 C32 116.4(2) . .
C37 N1 C33 111.2(2) . .
C37 N1 C41 106.99(19) . .
C33 N1 C41 110.74(18) . .
C37 N1 C45 111.32(19) . .
C33 N1 C45 105.66(18) . .
C41 N1 C45 110.96(19) . .
C2 C1 C10 126.5(2) . .
C2 C1 S1 118.17(18) . .
C10 C1 S1 115.25(16) . .
C1 C2 C3 127.7(2) . .
C1 C2 S2 119.15(18) . 2
C3 C2 S2 113.16(16) . 2
C8 C3 C4 117.3(2) . .
C8 C3 C2 123.0(2) . .
C4 C3 C2 119.5(2) . .
C5 C4 C3 121.3(2) . .
C5 C4 H4 119.4 . .
C3 C4 H4 119.4 . .
C4 C5 C6 120.7(2) . .
C4 C5 H5 119.7 . .
C6 C5 H5 119.7 . .
O3 C6 C5 116.0(2) . .
O3 C6 C7 125.0(2) . .
C5 C6 C7 119.0(2) . .
C8 C7 C6 119.8(2) . .
C8 C7 H7 120.1 . .
C6 C7 H7 120.1 . .
C7 C8 C3 121.9(2) . .
C7 C8 H8 119.1 . .
C3 C8 H8 119.1 . .
O3 C9 H9A 109.5 . .
O3 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
O3 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C11 C10 C13 116.9(2) . .
C11 C10 C1 122.9(2) . .
C13 C10 C1 120.1(2) . .
C10 C11 C12 122.2(2) . .
C10 C11 H11 118.9 . .
C12 C11 H11 118.9 . .
C11 C12 C15 119.2(2) . .
C11 C12 H12 120.4 . .
C15 C12 H12 120.4 . .
C14 C13 C10 121.6(2) . .
C14 C13 H13 119.2 . .
C10 C13 H13 119.2 . .
C13 C14 C15 120.0(2) . .
C13 C14 H14 120.0 . .
C15 C14 H14 120.0 . .
O2 C15 C14 115.3(2) . .
O2 C15 C12 124.6(2) . .
C14 C15 C12 120.0(2) . .
O2 C16 H16A 109.5 . .
O2 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
O2 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C25 C17 C18 125.0(2) . .
C25 C17 S3 118.78(18) . .
C18 C17 S3 116.04(16) . .
C19 C18 C23 117.7(2) . .
C19 C18 C17 121.1(2) . .
C23 C18 C17 121.2(2) . .
C18 C19 C20 122.0(2) . .
C18 C19 H19 119.0 . .
C20 C19 H19 119.0 . .
C19 C20 C21 118.8(2) . .
C19 C20 H20 120.6 . .
C21 C20 H20 120.6 . .
O1 C21 C22 115.6(2) . .
O1 C21 C20 124.2(2) . .
C22 C21 C20 120.2(2) . .
C23 C22 C21 120.1(2) . .
C23 C22 H22 119.9 . .
C21 C22 H22 119.9 . .
C22 C23 C18 121.1(2) . .
C22 C23 H23 119.5 . .
C18 C23 H23 119.5 . .
O1 C24 H24A 109.5 . .
O1 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
O1 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C17 C25 C26 126.3(2) . .
C17 C25 S4 119.24(18) . 2_756
C26 C25 S4 114.45(16) . 2_756
C27 C26 C31 117.6(2) . .
C27 C26 C25 122.6(2) . .
C31 C26 C25 119.7(2) . .
C28 C27 C26 121.9(2) . .
C28 C27 H27 119.1 . .
C26 C27 H27 119.1 . .
C27 C28 C29 119.8(2) . .
C27 C28 H28 120.1 . .
C29 C28 H28 120.1 . .
O4 C29 C28 125.5(2) . .
O4 C29 C30 115.3(2) . .
C28 C29 C30 119.2(2) . .
C31 C30 C29 120.1(2) . .
C31 C30 H30 119.9 . .
C29 C30 H30 119.9 . .
C30 C31 C26 121.3(2) . .
C30 C31 H31 119.3 . .
C26 C31 H31 119.3 . .
O4 C32 H32A 109.5 . .
O4 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
O4 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C34 C33 N1 116.3(2) . .
C34 C33 H33A 108.2 . .
N1 C33 H33A 108.2 . .
C34 C33 H33B 108.2 . .
N1 C33 H33B 108.2 . .
H33A C33 H33B 107.4 . .
C33 C34 C35 110.3(2) . .
C33 C34 H34A 109.6 . .
C35 C34 H34A 109.6 . .
C33 C34 H34B 109.6 . .
C35 C34 H34B 109.6 . .
H34A C34 H34B 108.1 . .
C36 C35 C34 112.3(2) . .
C36 C35 H35A 109.1 . .
C34 C35 H35A 109.1 . .
C36 C35 H35B 109.1 . .
C34 C35 H35B 109.1 . .
H35A C35 H35B 107.9 . .
C35 C36 H36A 109.5 . .
C35 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C35 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
N1 C37 C38 115.2(2) . .
N1 C37 H37A 108.5 . .
C38 C37 H37A 108.5 . .
N1 C37 H37B 108.5 . .
C38 C37 H37B 108.5 . .
H37A C37 H37B 107.5 . .
C39 C38 C37 111.6(2) . .
C39 C38 H38A 109.3 . .
C37 C38 H38A 109.3 . .
C39 C38 H38B 109.3 . .
C37 C38 H38B 109.3 . .
H38A C38 H38B 108.0 . .
C38 C39 C40 114.0(2) . .
C38 C39 H39A 108.7 . .
C40 C39 H39A 108.7 . .
C38 C39 H39B 108.7 . .
C40 C39 H39B 108.7 . .
H39A C39 H39B 107.6 . .
C39 C40 H40A 109.5 . .
C39 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C39 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C42 C41 N1 114.8(2) . .
C42 C41 H41A 108.6 . .
N1 C41 H41A 108.6 . .
C42 C41 H41B 108.6 . .
N1 C41 H41B 108.6 . .
H41A C41 H41B 107.5 . .
C41 C42 C43 110.5(2) . .
C41 C42 H42A 109.5 . .
C43 C42 H42A 109.5 . .
C41 C42 H42B 109.5 . .
C43 C42 H42B 109.5 . .
H42A C42 H42B 108.1 . .
C44 C43 C42 111.2(2) . .
C44 C43 H43A 109.4 . .
C42 C43 H43A 109.4 . .
C44 C43 H43B 109.4 . .
C42 C43 H43B 109.4 . .
H43A C43 H43B 108.0 . .
C43 C44 H44A 109.5 . .
C43 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C43 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C46 C45 N1 117.3(2) . .
C46 C45 H45A 108.0 . .
N1 C45 H45A 108.0 . .
C46 C45 H45B 108.0 . .
N1 C45 H45B 108.0 . .
H45A C45 H45B 107.2 . .
C47 C46 C45 114.4(2) . .
C47 C46 H46A 108.7 . .
C45 C46 H46A 108.7 . .
C47 C46 H46B 108.7 . .
C45 C46 H46B 108.7 . .
H46A C46 H46B 107.6 . .
C46 C47 C48 113.7(3) . .
C46 C47 H47A 108.8 . .
C48 C47 H47A 108.8 . .
C46 C47 H47B 108.8 . .
C48 C47 H47B 108.8 . .
H47A C47 H47B 107.7 . .
C47 C48 H48A 109.5 . .
C47 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C47 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 S2 2.1292(6) 2
Ni1 S2 2.1292(6) .
Ni1 S1 2.1416(5) 2
Ni1 S1 2.1416(5) .
Ni2 S4 2.1358(6) .
Ni2 S4 2.1358(6) 2_756
Ni2 S3 2.1510(5) 2_756
Ni2 S3 2.1510(5) .
S1 C1 1.744(2) .
S2 C2 1.743(2) 2
S3 C17 1.746(2) .
S4 C25 1.744(2) 2_756
O1 C21 1.378(3) .
O1 C24 1.420(3) .
O2 C15 1.378(3) .
O2 C16 1.423(3) .
O3 C6 1.373(3) .
O3 C9 1.423(3) .
O4 C29 1.370(3) .
O4 C32 1.429(3) .
N1 C37 1.519(3) .
N1 C33 1.524(3) .
N1 C41 1.528(3) .
N1 C45 1.527(3) .
C1 C2 1.367(3) .
C1 C10 1.482(3) .
C2 C3 1.483(3) .
C2 S2 1.743(2) 2
C3 C8 1.395(3) .
C3 C4 1.403(3) .
C4 C5 1.374(3) .
C4 H4 0.9300 .
C5 C6 1.393(4) .
C5 H5 0.9300 .
C6 C7 1.394(3) .
C7 C8 1.384(3) .
C7 H7 0.9300 .
C8 H8 0.9300 .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 C11 1.389(3) .
C10 C13 1.415(3) .
C11 C12 1.393(3) .
C11 H11 0.9300 .
C12 C15 1.395(3) .
C12 H12 0.9300 .
C13 C14 1.380(3) .
C13 H13 0.9300 .
C14 C15 1.385(4) .
C14 H14 0.9300 .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C17 C25 1.361(3) .
C17 C18 1.487(3) .
C18 C19 1.390(4) .
C18 C23 1.401(3) .
C19 C20 1.394(3) .
C19 H19 0.9300 .
C20 C21 1.394(3) .
C20 H20 0.9300 .
C21 C22 1.385(4) .
C22 C23 1.383(3) .
C22 H22 0.9300 .
C23 H23 0.9300 .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C25 C26 1.486(3) .
C25 S4 1.744(2) 2_756
C26 C27 1.390(3) .
C26 C31 1.400(3) .
C27 C28 1.389(3) .
C27 H27 0.9300 .
C28 C29 1.391(4) .
C28 H28 0.9300 .
C29 C30 1.400(4) .
C30 C31 1.384(3) .
C30 H30 0.9300 .
C31 H31 0.9300 .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
C33 C34 1.514(4) .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C34 C35 1.530(4) .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C35 C36 1.516(4) .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C36 H36A 0.9600 .
C36 H36B 0.9600 .
C36 H36C 0.9600 .
C37 C38 1.524(3) .
C37 H37A 0.9700 .
C37 H37B 0.9700 .
C38 C39 1.520(4) .
C38 H38A 0.9700 .
C38 H38B 0.9700 .
C39 C40 1.525(3) .
C39 H39A 0.9700 .
C39 H39B 0.9700 .
C40 H40A 0.9600 .
C40 H40B 0.9600 .
C40 H40C 0.9600 .
C41 C42 1.522(4) .
C41 H41A 0.9700 .
C41 H41B 0.9700 .
C42 C43 1.527(3) .
C42 H42A 0.9700 .
C42 H42B 0.9700 .
C43 C44 1.527(4) .
C43 H43A 0.9700 .
C43 H43B 0.9700 .
C44 H44A 0.9600 .
C44 H44B 0.9600 .
C44 H44C 0.9600 .
C45 C46 1.526(3) .
C45 H45A 0.9700 .
C45 H45B 0.9700 .
C46 C47 1.497(4) .
C46 H46A 0.9700 .
C46 H46B 0.9700 .
C47 C48 1.510(4) .
C47 H47A 0.9700 .
C47 H47B 0.9700 .
C48 H48A 0.9600 .
C48 H48B 0.9600 .
C48 H48C 0.9600 .
