#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:35:39 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179926 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/21/7022183.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_7022183
loop_
_publ_author_name
'Lehmann, Ulrike'
'Lach, Jochen'
'Loose, Claudia'
'Hahn, Torsten'
'Kersting, Berthold'
'Kortus, Jens'
_publ_section_title
;
 Binuclear nickel complexes with an edge sharing bis(square-pyramidal)
 N3Ni(μ-S2)NiN3 core: synthesis, characterization, crystal structure and
 magnetic properties.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              987
_journal_page_last               996
_journal_paper_doi               10.1039/c2dt31973j
_journal_volume                  42
_journal_year                    2013
_chemical_compound_source
;
Crystals were obtained by recrystallization from MeCN/MeOH.
;
_chemical_formula_structural
;
[Ni2L2][BPh4]2(MeOH)
;
_chemical_formula_sum            'C85 H104 B2 N6 Ni2 O S2'
_chemical_formula_weight         1428.90
_chemical_name_systematic
;
?
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   constr
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.917(3)
_cell_length_b                   23.635(5)
_cell_length_c                   19.856(4)
_cell_measurement_temperature    200(2)
_cell_volume                     7939(3)
_computing_cell_refinement       'STOE X-Area'
_computing_data_collection       'STOE X-Area'
_computing_data_reduction        'STOE X-Area'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'STOE IPDS-2T'
_diffrn_measurement_method       hemisphere
_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  0.1091
_diffrn_reflns_av_sigmaI/netI    0.1178
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25062
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.13
_exptl_absorpt_coefficient_mu    0.575
_exptl_absorpt_correction_T_max  0.9718
_exptl_absorpt_correction_T_min  0.9036
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   STOE-X-AREA
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3048
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.682
_refine_diff_density_min         -0.246
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       0.00041(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.906
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         7156
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.906
_refine_ls_R_factor_all          0.1304
_refine_ls_R_factor_gt           0.0592
_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)+(0.0597P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1188
_refine_ls_wR_factor_ref         0.1393
_reflns_number_gt                3725
_reflns_number_total             7156
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31973j.txt
_cod_data_source_block           5
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               7022183
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -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
O1 O -0.0298(16) 0.7000(10) 0.1356(14) 0.286(11) Uiso 0.50 1 d P
H1B H 0.0168 0.6906 0.1375 0.429 Uiso 0.50 1 d PR
C59 C -0.0740(16) 0.6586(11) 0.0904(13) 0.187(10) Uiso 0.50 1 d P
H59A H -0.1270 0.6541 0.1069 0.280 Uiso 0.50 1 d PR
H59B H -0.0478 0.6225 0.0904 0.280 Uiso 0.50 1 d PR
H59C H -0.0755 0.6733 0.0453 0.280 Uiso 0.50 1 d PR
Ni1 Ni 0.28904(3) 0.67821(2) 0.07127(3) 0.03411(17) Uani 1 1 d .
S1 S 0.18533(9) 0.7500 0.09581(9) 0.0402(4) Uani 1 2 d S
S2 S 0.33415(9) 0.7500 0.00227(9) 0.0341(4) Uani 1 2 d S
N1 N 0.2190(2) 0.62736(15) 0.0144(2) 0.0407(10) Uani 1 1 d .
H1A H 0.2351 0.6319 -0.0301 0.049 Uiso 1 1 calc R
N2 N 0.2686(2) 0.63462(17) 0.1585(2) 0.0440(10) Uani 1 1 d .
H2 H 0.2198 0.6470 0.1741 0.053 Uiso 1 1 calc R
N3 N 0.3976(2) 0.63769(15) 0.0676(2) 0.0349(9) Uani 1 1 d .
H3A H 0.3874 0.5994 0.0742 0.042 Uiso 1 1 calc R
C1 C 0.1375(4) 0.7500 0.0156(3) 0.0365(16) Uani 1 2 d S
C2 C 0.1163(2) 0.69914(19) -0.0152(3) 0.0370(12) Uani 1 1 d .
C3 C 0.0771(3) 0.6998(2) -0.0771(3) 0.0419(12) Uani 1 1 d .
H3B H 0.0634 0.6647 -0.0974 0.050 Uiso 1 1 calc R
C4 C 0.0571(3) 0.7500 -0.1106(4) 0.0374(16) Uani 1 2 d S
C7 C 0.0131(4) 0.7500 -0.1768(4) 0.0429(18) Uani 1 2 d S
C8 C 0.0339(4) 0.6977(2) -0.2188(3) 0.0626(16) Uani 1 1 d .
H8A H 0.0046 0.6988 -0.2614 0.094 Uiso 1 1 calc R
H8B H 0.0197 0.6634 -0.1938 0.094 Uiso 1 1 calc R
H8C H 0.0908 0.6975 -0.2282 0.094 Uiso 1 1 calc R
C9 C -0.0761(4) 0.7500 -0.1620(5) 0.083(3) Uani 1 2 d S
H9A H -0.1055 0.7500 -0.2046 0.125 Uiso 1 2 calc SR
H9B H -0.0899 0.7839 -0.1360 0.125 Uiso 0.50 1 calc PR
H9C H -0.0899 0.7161 -0.1360 0.125 Uiso 0.50 1 calc PR
C11 C 0.1330(3) 0.6432(2) 0.0170(3) 0.0447(13) Uani 1 1 d .
H11A H 0.1017 0.6136 -0.0061 0.054 Uiso 1 1 calc R
H11B H 0.1158 0.6445 0.0646 0.054 Uiso 1 1 calc R
C12 C 0.2280(3) 0.5658(2) 0.0306(3) 0.0488(14) Uani 1 1 d .
H12A H 0.2835 0.5544 0.0221 0.059 Uiso 1 1 calc R
H12B H 0.1939 0.5436 0.0000 0.059 Uiso 1 1 calc R
C13 C 0.2070(3) 0.5514(2) 0.1024(3) 0.0534(14) Uani 1 1 d .
H13A H 0.1541 0.5673 0.1121 0.064 Uiso 1 1 calc R
H13B H 0.2028 0.5097 0.1062 0.064 Uiso 1 1 calc R
C14 C 0.2633(3) 0.5719(2) 0.1555(3) 0.0521(14) Uani 1 1 d .
H14A H 0.2459 0.5575 0.1999 0.062 Uiso 1 1 calc R
H14B H 0.3165 0.5563 0.1462 0.062 Uiso 1 1 calc R
C15 C 0.3279(3) 0.6538(3) 0.2095(3) 0.0543(14) Uani 1 1 d .
H15A H 0.3133 0.6381 0.2540 0.065 Uiso 1 1 calc R
H15B H 0.3258 0.6956 0.2128 0.065 Uiso 1 1 calc R
C16 C 0.4128(3) 0.6359(2) 0.1929(3) 0.0516(14) Uani 1 1 d .
H16A H 0.4477 0.6496 0.2295 0.062 Uiso 1 1 calc R
H16B H 0.4152 0.5941 0.1931 0.062 Uiso 1 1 calc R
C17 C 0.4460(3) 0.6566(2) 0.1266(2) 0.0437(13) Uani 1 1 d .
H17A H 0.4483 0.6985 0.1272 0.052 Uiso 1 1 calc R
H17B H 0.5007 0.6423 0.1214 0.052 Uiso 1 1 calc R
C18 C 0.4408(3) 0.64214(19) 0.0017(3) 0.0385(11) Uani 1 1 d .
H18A H 0.4030 0.6352 -0.0354 0.046 Uiso 1 1 calc R
H18B H 0.4816 0.6121 -0.0002 0.046 Uiso 1 1 calc R
C19 C 0.4804(3) 0.69882(19) -0.0097(2) 0.0347(11) Uani 1 1 d .
C20 C 0.4388(4) 0.7500 -0.0055(3) 0.0311(15) Uani 1 2 d S
C23 C 0.6012(4) 0.7500 -0.0367(4) 0.0386(16) Uani 1 2 d S
C24 C 0.5606(3) 0.7001(2) -0.0258(2) 0.0367(11) Uani 1 1 d .
H24 H 0.5884 0.6653 -0.0295 0.044 Uiso 1 1 calc R
C25 C 0.6870(3) 0.7500 -0.0628(4) 0.0410(17) Uani 1 2 d S
C26 C 0.7326(4) 0.6984(3) -0.0405(5) 0.106(3) Uani 1 1 d .
H26A H 0.7350 0.6975 0.0088 0.160 Uiso 1 1 calc R
H26B H 0.7863 0.7001 -0.0588 0.160 Uiso 1 1 calc R
H26C H 0.7060 0.6643 -0.0569 0.160 Uiso 1 1 calc R
C27 C 0.6845(6) 0.7500 -0.1383(5) 0.130(6) Uani 1 2 d S
H27A H 0.6551 0.7832 -0.1541 0.195 Uiso 0.50 1 calc PR
H27B H 0.6583 0.7155 -0.1541 0.195 Uiso 0.50 1 calc PR
H27C H 0.7386 0.7513 -0.1560 0.195 Uiso 1 2 calc SR
B B 0.0738(4) 0.4853(2) 0.2897(3) 0.0418(14) Uani 1 1 d .
C35 C 0.1096(3) 0.5489(2) 0.3024(3) 0.0454(13) Uani 1 1 d .
C36 C 0.1523(3) 0.5618(2) 0.3611(3) 0.0590(16) Uani 1 1 d .
H36 H 0.1628 0.5320 0.3920 0.071 Uiso 1 1 calc R
C37 C 0.1801(4) 0.6154(3) 0.3763(4) 0.082(2) Uani 1 1 d .
H37 H 0.2092 0.6215 0.4165 0.098 Uiso 1 1 calc R
C38 C 0.1657(4) 0.6592(3) 0.3338(5) 0.088(2) Uani 1 1 d .
H38 H 0.1842 0.6960 0.3446 0.105 Uiso 1 1 calc R
C39 C 0.1239(4) 0.6502(3) 0.2748(4) 0.070(2) Uani 1 1 d .
H39 H 0.1135 0.6807 0.2450 0.084 Uiso 1 1 calc R
C40 C 0.0970(3) 0.5953(2) 0.2596(3) 0.0547(15) Uani 1 1 d .
H41 H 0.0692 0.5894 0.2186 0.066 Uiso 1 1 calc R
C41 C 0.1373(3) 0.4366(2) 0.3149(2) 0.0407(12) Uani 1 1 d .
C42 C 0.2191(3) 0.4428(2) 0.3137(3) 0.0569(14) Uani 1 1 d .
H42 H 0.2402 0.4790 0.3032 0.068 Uiso 1 1 calc R
C43 C 0.2721(3) 0.3987(3) 0.3272(3) 0.0647(17) Uani 1 1 d .
H43 H 0.3275 0.4051 0.3264 0.078 Uiso 1 1 calc R
C44 C 0.2423(4) 0.3454(3) 0.3417(3) 0.0656(17) Uani 1 1 d .
H44 H 0.2772 0.3147 0.3502 0.079 Uiso 1 1 calc R
C45 C 0.1620(4) 0.3374(2) 0.3437(3) 0.0573(15) Uani 1 1 d .
H45 H 0.1413 0.3010 0.3536 0.069 Uiso 1 1 calc R
C46 C 0.1103(3) 0.3823(2) 0.3312(3) 0.0458(13) Uani 1 1 d .
H46 H 0.0550 0.3757 0.3338 0.055 Uiso 1 1 calc R
C47 C -0.0084(3) 0.47778(18) 0.3333(3) 0.0400(12) Uani 1 1 d .
C48 C -0.0712(3) 0.4431(2) 0.3122(3) 0.0480(13) Uani 1 1 d .
H48 H -0.0692 0.4272 0.2683 0.058 Uiso 1 1 calc R
C49 C -0.1365(3) 0.4310(2) 0.3527(3) 0.0509(14) Uani 1 1 d .
H49 H -0.1777 0.4077 0.3358 0.061 Uiso 1 1 calc R
C50 C -0.1417(3) 0.4525(2) 0.4169(3) 0.0505(14) Uani 1 1 d .
H50 H -0.1856 0.4437 0.4448 0.061 Uiso 1 1 calc R
C51 C -0.0816(3) 0.4875(2) 0.4402(3) 0.0469(13) Uani 1 1 d .
H51 H -0.0844 0.5030 0.4844 0.056 Uiso 1 1 calc R
C52 C -0.0170(3) 0.5000(2) 0.3987(3) 0.0449(13) Uani 1 1 d .
H52 H 0.0229 0.5246 0.4154 0.054 Uiso 1 1 calc R
C53 C 0.0569(3) 0.4733(2) 0.2096(3) 0.0452(13) Uani 1 1 d .
C54 C 0.1015(3) 0.4362(2) 0.1702(3) 0.0503(14) Uani 1 1 d .
H54 H 0.1446 0.4170 0.1906 0.060 Uiso 1 1 calc R
C55 C 0.0858(4) 0.4263(3) 0.1029(3) 0.0674(18) Uani 1 1 d .
H55 H 0.1178 0.4007 0.0781 0.081 Uiso 1 1 calc R
C56 C 0.0238(5) 0.4535(3) 0.0722(4) 0.079(2) Uani 1 1 d .
H56 H 0.0135 0.4470 0.0258 0.094 Uiso 1 1 calc R
C57 C -0.0230(4) 0.4896(4) 0.1078(4) 0.082(2) Uani 1 1 d .
H57 H -0.0658 0.5085 0.0865 0.098 Uiso 1 1 calc R
C58 C -0.0072(4) 0.4986(3) 0.1757(3) 0.0670(17) Uani 1 1 d .
H58 H -0.0412 0.5229 0.2005 0.080 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'
B B 0.0013 0.0007 '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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
C59 O1 H1B 108.9 . .
O1 C59 H59A 109.1 . .
O1 C59 H59B 110.1 . .
H59A C59 H59B 109.5 . .
O1 C59 H59C 109.2 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
N1 Ni1 N2 94.28(16) . .
N1 Ni1 N3 102.94(15) . .
N2 Ni1 N3 86.93(15) . .
N1 Ni1 S2 107.30(12) . .
N2 Ni1 S2 158.14(13) . .
N3 Ni1 S2 91.49(11) . .
N1 Ni1 S1 95.81(12) . .
N2 Ni1 S1 93.36(12) . .
N3 Ni1 S1 161.18(11) . .
S2 Ni1 S1 81.28(5) . .
C1 S1 Ni1 98.34(17) . 7_575
C1 S1 Ni1 98.34(17) . .
Ni1 S1 Ni1 85.96(6) 7_575 .
C20 S2 Ni1 112.37(14) . 7_575
C20 S2 Ni1 112.37(14) . .
Ni1 S2 Ni1 94.50(7) 7_575 .
C12 N1 C11 109.5(4) . .
C12 N1 Ni1 113.3(3) . .
C11 N1 Ni1 113.5(3) . .
C12 N1 H1A 106.7 . .
C11 N1 H1A 106.7 . .
Ni1 N1 H1A 106.7 . .
C14 N2 C15 111.7(4) . .
C14 N2 Ni1 118.6(3) . .
C15 N2 Ni1 107.9(3) . .
C14 N2 H2 105.9 . .
C15 N2 H2 105.9 . .
Ni1 N2 H2 105.9 . .
C17 N3 C18 113.2(3) . .
C17 N3 Ni1 108.6(3) . .
C18 N3 Ni1 115.5(3) . .
C17 N3 H3A 106.3 . .
C18 N3 H3A 106.3 . .
Ni1 N3 H3A 106.3 . .
C2 C1 C2 118.9(6) 7_575 .
C2 C1 S1 120.5(3) 7_575 .
C2 C1 S1 120.5(3) . .
C3 C2 C1 119.9(5) . .
C3 C2 C11 118.4(4) . .
C1 C2 C11 121.7(4) . .
C2 C3 C4 122.8(5) . .
C2 C3 H3B 118.6 . .
C4 C3 H3B 118.6 . .
C3 C4 C3 115.7(6) 7_575 .
C3 C4 C7 122.1(3) 7_575 .
C3 C4 C7 122.1(3) . .
C4 C7 C8 111.2(4) . .
C4 C7 C8 111.2(4) . 7_575
C8 C7 C8 107.5(6) . 7_575
C4 C7 C9 108.5(6) . .
C8 C7 C9 109.2(4) . .
C8 C7 C9 109.2(4) 7_575 .
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 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 . .
C2 C11 N1 112.9(4) . .
C2 C11 H11A 109.0 . .
N1 C11 H11A 109.0 . .
C2 C11 H11B 109.0 . .
N1 C11 H11B 109.0 . .
H11A C11 H11B 107.8 . .
N1 C12 C13 113.5(4) . .
N1 C12 H12A 108.9 . .
C13 C12 H12A 108.9 . .
N1 C12 H12B 108.9 . .
C13 C12 H12B 108.9 . .
H12A C12 H12B 107.7 . .
C14 C13 C12 116.1(4) . .
C14 C13 H13A 108.3 . .
C12 C13 H13A 108.3 . .
C14 C13 H13B 108.3 . .
C12 C13 H13B 108.3 . .
H13A C13 H13B 107.4 . .
N2 C14 C13 112.9(4) . .
N2 C14 H14A 109.0 . .
C13 C14 H14A 109.0 . .
N2 C14 H14B 109.0 . .
C13 C14 H14B 109.0 . .
H14A C14 H14B 107.8 . .
N2 C15 C16 113.6(4) . .
N2 C15 H15A 108.8 . .
C16 C15 H15A 108.8 . .
N2 C15 H15B 108.8 . .
C16 C15 H15B 108.8 . .
H15A C15 H15B 107.7 . .
C17 C16 C15 116.5(4) . .
C17 C16 H16A 108.2 . .
C15 C16 H16A 108.2 . .
C17 C16 H16B 108.2 . .
C15 C16 H16B 108.2 . .
H16A C16 H16B 107.3 . .
N3 C17 C16 112.4(4) . .
N3 C17 H17A 109.1 . .
C16 C17 H17A 109.1 . .
N3 C17 H17B 109.1 . .
C16 C17 H17B 109.1 . .
H17A C17 H17B 107.9 . .
N3 C18 C19 114.0(4) . .
N3 C18 H18A 108.7 . .
C19 C18 H18A 108.7 . .
N3 C18 H18B 108.7 . .
C19 C18 H18B 108.7 . .
H18A C18 H18B 107.6 . .
C24 C19 C20 118.9(4) . .
C24 C19 C18 118.9(4) . .
C20 C19 C18 122.1(4) . .
C19 C20 C19 119.2(6) 7_575 .
C19 C20 S2 120.4(3) 7_575 .
C19 C20 S2 120.4(3) . .
C24 C23 C24 117.2(6) 7_575 .
C24 C23 C25 121.4(3) 7_575 .
C24 C23 C25 121.4(3) . .
C23 C24 C19 122.6(5) . .
C23 C24 H24 118.7 . .
C19 C24 H24 118.7 . .
C27 C25 C26 107.9(5) . 7_575
C27 C25 C26 107.9(5) . .
C26 C25 C26 107.7(7) 7_575 .
C27 C25 C23 108.1(6) . .
C26 C25 C23 112.5(4) 7_575 .
C26 C25 C23 112.5(4) . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C25 C27 H27A 109.5 . .
C25 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C25 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C53 B C35 111.8(4) . .
C53 B C47 110.1(4) . .
C35 B C47 109.2(4) . .
C53 B C41 106.7(4) . .
C35 B C41 110.6(4) . .
C47 B C41 108.3(4) . .
C36 C35 C40 114.3(5) . .
C36 C35 B 121.1(5) . .
C40 C35 B 124.5(5) . .
C37 C36 C35 123.6(6) . .
C37 C36 H36 118.2 . .
C35 C36 H36 118.2 . .
C38 C37 C36 120.1(7) . .
C38 C37 H37 120.0 . .
C36 C37 H37 120.0 . .
C37 C38 C39 120.0(6) . .
C37 C38 H38 120.0 . .
C39 C38 H38 120.0 . .
C38 C39 C40 119.2(6) . .
C38 C39 H39 120.4 . .
C40 C39 H39 120.4 . .
C35 C40 C39 122.7(6) . .
C35 C40 H41 118.6 . .
C39 C40 H41 118.6 . .
C42 C41 C46 115.2(5) . .
C42 C41 B 124.6(5) . .
C46 C41 B 119.8(4) . .
C41 C42 C43 123.6(5) . .
C41 C42 H42 118.2 . .
C43 C42 H42 118.2 . .
C44 C43 C42 119.0(5) . .
C44 C43 H43 120.5 . .
C42 C43 H43 120.5 . .
C45 C44 C43 119.4(5) . .
C45 C44 H44 120.3 . .
C43 C44 H44 120.3 . .
C44 C45 C46 120.7(6) . .
C44 C45 H45 119.7 . .
C46 C45 H45 119.7 . .
C45 C46 C41 122.2(5) . .
C45 C46 H46 118.9 . .
C41 C46 H46 118.9 . .
C48 C47 C52 114.5(5) . .
C48 C47 B 123.0(5) . .
C52 C47 B 122.1(4) . .
C49 C48 C47 123.1(5) . .
C49 C48 H48 118.5 . .
C47 C48 H48 118.5 . .
C50 C49 C48 120.6(5) . .
C50 C49 H49 119.7 . .
C48 C49 H49 119.7 . .
C49 C50 C51 118.9(5) . .
C49 C50 H50 120.6 . .
C51 C50 H50 120.6 . .
C50 C51 C52 120.0(5) . .
C50 C51 H51 120.0 . .
C52 C51 H51 120.0 . .
C51 C52 C47 123.0(5) . .
C51 C52 H52 118.5 . .
C47 C52 H52 118.5 . .
C54 C53 C58 114.6(5) . .
C54 C53 B 123.8(5) . .
C58 C53 B 121.6(5) . .
C55 C54 C53 122.9(6) . .
C55 C54 H54 118.5 . .
C53 C54 H54 118.5 . .
C56 C55 C54 119.8(7) . .
C56 C55 H55 120.1 . .
C54 C55 H55 120.1 . .
C57 C56 C55 120.4(7) . .
C57 C56 H56 119.8 . .
C55 C56 H56 119.8 . .
C56 C57 C58 119.2(7) . .
C56 C57 H57 120.4 . .
C58 C57 H57 120.4 . .
C57 C58 C53 123.0(7) . .
C57 C58 H58 118.5 . .
C53 C58 H58 118.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C59 1.53(3) .
O1 H1B 0.8200 .
C59 H59A 0.9600 .
C59 H59B 0.9600 .
C59 H59C 0.9600 .
Ni1 N1 2.031(4) .
Ni1 N2 2.045(4) .
Ni1 N3 2.072(4) .
Ni1 S2 2.3105(13) .
Ni1 S1 2.4888(13) .
S1 C1 1.786(7) .
S1 Ni1 2.4888(13) 7_575
S2 C20 1.776(6) .
S2 Ni1 2.3105(13) 7_575
N1 C12 1.499(6) .
N1 C11 1.503(6) .
N1 H1A 0.9300 .
N2 C14 1.485(6) .
N2 C15 1.495(6) .
N2 H2 0.9300 .
N3 C17 1.498(6) .
N3 C18 1.504(6) .
N3 H3A 0.9300 .
C1 C2 1.396(6) 7_575
C1 C2 1.396(6) .
C2 C3 1.397(7) .
C2 C11 1.495(6) .
C3 C4 1.401(6) .
C3 H3B 0.9500 .
C4 C3 1.401(6) 7_575
C4 C7 1.510(10) .
C7 C8 1.533(7) .
C7 C8 1.533(7) 7_575
C7 C9 1.538(10) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 C13 1.507(7) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 C14 1.502(7) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C16 1.533(7) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 C17 1.512(7) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 C19 1.515(6) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 C24 1.394(6) .
C19 C20 1.402(5) .
C20 C19 1.402(5) 7_575
C23 C24 1.381(6) 7_575
C23 C24 1.381(6) .
C23 C25 1.541(9) .
C24 H24 0.9500 .
C25 C27 1.499(12) .
C25 C26 1.509(7) 7_575
C25 C26 1.509(7) .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
B C53 1.641(8) .
B C35 1.641(7) .
B C47 1.648(8) .
B C41 1.652(8) .
C35 C36 1.403(8) .
C35 C40 1.403(7) .
C36 C37 1.385(8) .
C36 H36 0.9500 .
C37 C38 1.357(10) .
C37 H37 0.9500 .
C38 C39 1.385(10) .
C38 H38 0.9500 .
C39 C40 1.408(8) .
C39 H39 0.9500 .
C40 H41 0.9500 .
C41 C42 1.392(7) .
C41 C46 1.400(7) .
C42 C43 1.401(8) .
C42 H42 0.9500 .
C43 C44 1.386(8) .
C43 H43 0.9500 .
C44 C45 1.372(8) .
C44 H44 0.9500 .
C45 C46 1.397(7) .
C45 H45 0.9500 .
C46 H46 0.9500 .
C47 C48 1.406(7) .
C47 C52 1.408(7) .
C48 C49 1.396(7) .
C48 H48 0.9500 .
C49 C50 1.375(7) .
C49 H49 0.9500 .
C50 C51 1.390(7) .
C50 H50 0.9500 .
C51 C52 1.402(7) .
C51 H51 0.9500 .
C52 H52 0.9500 .
C53 C54 1.395(7) .
C53 C58 1.408(8) .
C54 C55 1.383(8) .
C54 H54 0.9500 .
C55 C56 1.373(9) .
C55 H55 0.9500 .
C56 C57 1.363(10) .
C56 H56 0.9500 .
C57 C58 1.391(9) .
C57 H57 0.9500 .
C58 H58 0.9500 .
