#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:16:01 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179238 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/58/4315802.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_4315802
loop_
_publ_author_name
'Lorena M. Callejo'
'Gotzon Madariaga'
'Luis Lezama'
'Luz Fidalgo'
'Noelia De la Pinta'
'Roberto Cortés'
_publ_contact_author_address
;Departamento de Química Inorganica
 Facultad de Farmacia
 Apartado 450
 01080 Bilbao, Spain
;
_publ_contact_author_email       roberto.cortes@ehu.es
_publ_contact_author_name        'Cortés, Roberto'
_publ_section_title
;
 Trinuclear Nickel(II) Complex through a
 2,3,5,6-Tetrakis(2-pyridyl)pyrazine Ligand with a Linear Exchange Pathway
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5353
_journal_page_last               5355
_journal_paper_doi               10.1021/ic100562e
_journal_volume                  49
_journal_year                    2010
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety
'                           C50 H40 N14 Ni3 O4 S2, 4(N O3), 4(O)'
_chemical_formula_sum            'C50 H40 N18 Ni3 O20 S2'
_chemical_formula_weight         1453.25
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_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_date             2006-11-14T19:33:57-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 116.856(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.1116(12)
_cell_length_b                   10.8127(5)
_cell_length_c                   25.2294(13)
_cell_measurement_reflns_used    6044
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.917
_cell_measurement_theta_min      2.7221
_cell_measurement_wavelength     0.71073
_cell_volume                     6111.5(6)
_computing_cell_refinement
;
        CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.28cycle4 beta (release 11-11-2005 CrysAlis171 .NET)
        (compiled Nov 11 2005,15:50:43)
;
_computing_data_collection
;
        CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.28cycle4 beta (release 11-11-2005 CrysAlis171 .NET)
        (compiled Nov 11 2005,15:50:43)
;
_computing_data_reduction
;
        CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.28cycle4 beta (release 11-11-2005 CrysAlis171 .NET)
        (compiled Nov 11 2005,15:50:43)
;
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.3504
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.918
_diffrn_measurement_device_type
'Oxford Diffraction Xcalibur 2 diffractometer'
_diffrn_measurement_method       'stepwise rotation in omega'
_diffrn_orient_matrix_UB_11      -0.0163819674
_diffrn_orient_matrix_UB_12      -0.0525640725
_diffrn_orient_matrix_UB_13      -0.0158255693
_diffrn_orient_matrix_UB_21      -0.0269966755
_diffrn_orient_matrix_UB_22      0.0297423322
_diffrn_orient_matrix_UB_23      -0.0048238502
_diffrn_orient_matrix_UB_31      -0.0022835361
_diffrn_orient_matrix_UB_32      0.0256050366
_diffrn_orient_matrix_UB_33      -0.0268207175
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_av_unetI/netI     0.0902
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            30948
_diffrn_reflns_theta_full        31.00
_diffrn_reflns_theta_max         31.98
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    1.072
_exptl_absorpt_correction_T_max  0.92598
_exptl_absorpt_correction_T_min  0.82984
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
        CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.28cycle4 beta (release 11-11-2005 CrysAlis171 .NET)
        (compiled Nov 11 2005,15:50:43)
Analytical numeric absorption correction using a multifaceted crystal
        model based on expressions derived by R.C. Clark & J.S. Reid.
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_density_meas      1.552
_exptl_crystal_density_method    flotation
_exptl_crystal_description       prism
_exptl_crystal_F_000             2968
_exptl_crystal_size_max          0.08915
_exptl_crystal_size_mid          0.06511
_exptl_crystal_size_min          0.03251
_refine_diff_density_max         0.59
_refine_diff_density_min         -0.484
_refine_diff_density_rms         0.083
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         9734
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.1506
_refine_ls_R_factor_gt           0.062
_refine_ls_shift/su_max          0.05
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0616P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1253
_refine_ls_wR_factor_ref         0.1529
_reflns_number_gt                5414
_reflns_number_total             9734
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100562e_si_002.cif
_cod_data_source_block           379ni4
_cod_database_code               4315802
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 1 0.46702(6) 0.75 0.03131(16) Uani 1 2 d S . .
Ni2 Ni 1.155324(17) 0.46007(4) 0.593542(18) 0.03068(13) Uani 1 1 d . . .
N1 N 1.17202(11) 0.6373(2) 0.62919(11) 0.0309(6) Uani 1 1 d . . .
N2 N 1.10820(10) 0.4627(2) 0.64053(10) 0.0241(5) Uani 1 1 d . . .
N3 N 1.11592(11) 0.2856(2) 0.57592(11) 0.0320(6) Uani 1 1 d . . .
N4 N 0.95257(12) 0.3383(3) 0.68282(12) 0.0373(7) Uani 1 1 d . . .
N5 N 1.04667(10) 0.4654(2) 0.70224(10) 0.0259(5) Uani 1 1 d . . .
N6 N 1.06786(12) 0.5964(3) 0.79550(12) 0.0371(7) Uani 1 1 d . . .
N7 N 1.20270(14) 0.4579(3) 0.54830(14) 0.0509(8) Uani 1 1 d . . .
C1 C 1.14711(13) 0.6647(3) 0.66541(13) 0.0273(7) Uani 1 1 d . . .
C2 C 1.14658(15) 0.7832(3) 0.68479(14) 0.0368(8) Uani 1 1 d . . .
H2 H 1.1268 0.8014 0.7074 0.044 Uiso 1 1 calc R . .
C3 C 1.17593(17) 0.8747(3) 0.67008(16) 0.0473(9) Uani 1 1 d . . .
H3 H 1.1771 0.9552 0.6835 0.057 Uiso 1 1 calc R . .
C4 C 1.20329(17) 0.8449(4) 0.63535(17) 0.0486(10) Uani 1 1 d . . .
H4 H 1.2241 0.9047 0.6257 0.058 Uiso 1 1 calc R . .
C5 C 1.19958(15) 0.7268(3) 0.61515(16) 0.0414(8) Uani 1 1 d . . .
H5 H 1.2171 0.7081 0.5905 0.05 Uiso 1 1 calc R . .
C6 C 1.07977(13) 0.2610(3) 0.60123(13) 0.0285(7) Uani 1 1 d . . .
C7 C 1.05827(15) 0.1443(3) 0.60095(15) 0.0373(8) Uani 1 1 d . . .
H7 H 1.0363 0.1277 0.6216 0.045 Uiso 1 1 calc R . .
C8 C 1.06950(17) 0.0521(3) 0.56985(18) 0.0482(9) Uani 1 1 d . . .
H8 H 1.054 -0.0268 0.5679 0.058 Uiso 1 1 calc R . .
C9 C 1.10374(17) 0.0780(4) 0.54177(17) 0.0499(10) Uani 1 1 d . . .
H9 H 1.1112 0.0174 0.5198 0.06 Uiso 1 1 calc R . .
C10 C 1.12683(16) 0.1944(3) 0.54640(16) 0.0414(9) Uani 1 1 d . . .
H10 H 1.1511 0.2108 0.5283 0.05 Uiso 1 1 calc R . .
C11 C 1.07104(13) 0.3690(3) 0.63343(13) 0.0253(6) Uani 1 1 d . . .
C12 C 1.03154(13) 0.3832(3) 0.65848(13) 0.0261(6) Uani 1 1 d . . .
C13 C 1.11551(12) 0.5585(3) 0.67627(13) 0.0254(6) Uani 1 1 d . . .
C14 C 1.09125(13) 0.5473(3) 0.71668(13) 0.0274(6) Uani 1 1 d . . .
C15 C 1.10815(13) 0.6093(3) 0.77430(13) 0.0303(7) Uani 1 1 d . . .
C16 C 1.16222(15) 0.6666(3) 0.80604(15) 0.0405(8) Uani 1 1 d . . .
H16 H 1.19 0.6705 0.7912 0.049 Uiso 1 1 calc R . .
C17 C 1.17461(18) 0.7187(4) 0.86077(16) 0.0543(11) Uani 1 1 d . . .
H17 H 1.2107 0.7589 0.883 0.065 Uiso 1 1 calc R . .
C18 C 1.13291(19) 0.7099(4) 0.88137(18) 0.0646(13) Uani 1 1 d . . .
H18 H 1.1399 0.7455 0.9175 0.078 Uiso 1 1 calc R . .
C19 C 1.08075(17) 0.6483(4) 0.84826(16) 0.0524(11) Uani 1 1 d . . .
H19 H 1.0529 0.6421 0.8629 0.063 Uiso 1 1 calc R . .
C20 C 0.97295(13) 0.3239(3) 0.64167(14) 0.0314(7) Uani 1 1 d . . .
C21 C 0.93938(15) 0.2694(3) 0.58753(15) 0.0395(8) Uani 1 1 d . . .
H21 H 0.9537 0.2641 0.5594 0.047 Uiso 1 1 calc R . .
C22 C 0.88370(17) 0.2225(4) 0.57566(19) 0.0588(11) Uani 1 1 d . . .
H22 H 0.8599 0.1856 0.5392 0.071 Uiso 1 1 calc R . .
C23 C 0.86438(18) 0.2308(5) 0.6178(2) 0.0729(14) Uani 1 1 d . . .
H23 H 0.828 0.1965 0.6112 0.087 Uiso 1 1 calc R . .
C24 C 0.89908(17) 0.2906(4) 0.67050(18) 0.0570(11) Uani 1 1 d . . .
H24 H 0.8848 0.298 0.6985 0.068 Uiso 1 1 calc R . .
C25 C 1.22978(17) 0.4714(3) 0.52267(17) 0.0445(9) Uani 1 1 d . . .
S1 S 1.26868(7) 0.48885(16) 0.48662(7) 0.1003(6) Uani 1 1 d . . .
O1 O 1.08242(11) 0.5305(2) 0.51950(11) 0.0473(6) Uani 1 1 d . . .
H12W H 1.0627 0.6011 0.5178 0.05 Uiso 1 1 d . . .
H11W H 1.059 0.4927 0.4848 0.096 Uiso 1 1 d . . .
O2 O 1.22962(10) 0.3947(2) 0.66951(11) 0.0459(6) Uani 1 1 d . . .
H22W H 1.2556 0.4313 0.6919 0.05 Uiso 1 1 d . . .
H21W H 1.2286 0.3258 0.679 0.05 Uiso 1 1 d . . .
O3A O 1.0836(3) 0.9581(7) 0.7668(3) 0.094(2) Uiso 0.4999 1 d P A 1
O4A O 0.9785(3) 0.9884(6) 0.6653(3) 0.082(2) Uiso 0.4999 1 d P A 1
O3B O 1.0262(6) 0.8531(13) 0.7121(6) 0.204(5) Uiso 0.5001 1 d P A 2
O4B O 1.0460(5) 1.0768(12) 0.7290(5) 0.178(4) Uiso 0.5001 1 d P A 2
N1N N 0.19016(14) 0.1765(3) 0.74818(14) 0.0464(8) Uani 1 1 d . . .
O1N O 0.22257(13) 0.1588(3) 0.72435(15) 0.0746(9) Uani 1 1 d . . .
O2N O 0.18258(14) 0.0930(3) 0.77744(14) 0.0761(9) Uani 1 1 d . . .
O3N O 0.16814(15) 0.2799(3) 0.74390(14) 0.0791(10) Uani 1 1 d . . .
N2N N 0.99430(13) 0.2754(3) 0.43280(13) 0.0443(7) Uani 1 1 d . . .
O4N O 1.00815(12) 0.3833(3) 0.42647(12) 0.0583(7) Uani 1 1 d . . .
O5N O 1.00428(17) 0.1902(3) 0.40689(16) 0.0894(11) Uani 1 1 d . . .
O6N O 0.96915(13) 0.2562(3) 0.46469(13) 0.0607(8) Uani 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'
H H 0 0 '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 0.006 '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
_geom_angle_publ_flag
N5 Ni1 N5 179.01(15) 2_756 . ?
N5 Ni1 N4 101.83(10) 2_756 . ?
N5 Ni1 N4 77.50(10) . . ?
N5 Ni1 N4 77.50(10) 2_756 2_756 ?
N5 Ni1 N4 101.83(10) . 2_756 ?
N4 Ni1 N4 96.92(16) . 2_756 ?
N5 Ni1 N6 103.02(10) 2_756 . ?
N5 Ni1 N6 77.66(10) . . ?
N4 Ni1 N6 155.15(9) . . ?
N4 Ni1 N6 88.61(11) 2_756 . ?
N5 Ni1 N6 77.66(9) 2_756 2_756 ?
N5 Ni1 N6 103.02(9) . 2_756 ?
N4 Ni1 N6 88.61(11) . 2_756 ?
N4 Ni1 N6 155.15(9) 2_756 2_756 ?
N6 Ni1 N6 96.49(16) . 2_756 ?
N7 Ni2 N2 179.23(12) . . ?
N7 Ni2 N1 101.73(12) . . ?
N2 Ni2 N1 77.88(10) . . ?
N7 Ni2 O1 90.05(12) . . ?
N2 Ni2 O1 90.61(10) . . ?
N1 Ni2 O1 88.54(10) . . ?
N7 Ni2 N3 102.53(12) . . ?
N2 Ni2 N3 77.88(10) . . ?
N1 Ni2 N3 155.69(9) . . ?
O1 Ni2 N3 89.97(10) . . ?
N7 Ni2 O2 90.27(11) . . ?
N2 Ni2 O2 89.06(9) . . ?
N1 Ni2 O2 89.60(10) . . ?
O1 Ni2 O2 178.14(10) . . ?
N3 Ni2 O2 91.75(10) . . ?
C10 N3 C6 118.0(3) . . ?
C10 N3 Ni2 126.1(2) . . ?
C6 N3 Ni2 115.7(2) . . ?
C13 N2 C11 123.8(2) . . ?
C13 N2 Ni2 118.11(19) . . ?
C11 N2 Ni2 118.09(19) . . ?
C12 N5 C14 123.8(2) . . ?
C12 N5 Ni1 118.28(19) . . ?
C14 N5 Ni1 117.9(2) . . ?
C19 N6 C15 117.5(3) . . ?
C19 N6 Ni1 126.4(2) . . ?
C15 N6 Ni1 114.9(2) . . ?
C24 N4 C20 117.6(3) . . ?
C24 N4 Ni1 126.0(2) . . ?
C20 N4 Ni1 114.9(2) . . ?
C5 N1 C1 118.5(3) . . ?
C5 N1 Ni2 125.7(2) . . ?
C1 N1 Ni2 115.43(19) . . ?
C1 C2 C3 118.7(3) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 H2 120.7 . . ?
N1 C1 C2 121.7(3) . . ?
N1 C1 C13 113.8(3) . . ?
C2 C1 C13 124.2(3) . . ?
N3 C6 C7 121.7(3) . . ?
N3 C6 C11 113.5(3) . . ?
C7 C6 C11 124.6(3) . . ?
N6 C15 C16 122.4(3) . . ?
N6 C15 C14 114.2(3) . . ?
C16 C15 C14 123.2(3) . . ?
C5 C4 C3 119.2(3) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
N2 C13 C14 116.8(3) . . ?
N2 C13 C1 113.4(2) . . ?
C14 C13 C1 129.7(3) . . ?
N2 C11 C12 116.8(3) . . ?
N2 C11 C6 113.6(2) . . ?
C12 C11 C6 129.5(3) . . ?
N5 C12 C11 116.8(3) . . ?
N5 C12 C20 113.6(2) . . ?
C11 C12 C20 129.5(3) . . ?
C15 C16 C17 118.7(3) . . ?
C15 C16 H16 120.6 . . ?
C17 C16 H16 120.6 . . ?
C4 C3 C2 119.0(3) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C20 C21 C22 118.6(3) . . ?
C20 C21 H21 120.7 . . ?
C22 C21 H21 120.7 . . ?
C6 C7 C8 119.3(3) . . ?
C6 C7 H7 120.4 . . ?
C8 C7 H7 120.4 . . ?
N4 C20 C21 122.4(3) . . ?
N4 C20 C12 113.6(3) . . ?
C21 C20 C12 123.7(3) . . ?
N3 C10 C9 122.7(3) . . ?
N3 C10 H10 118.6 . . ?
C9 C10 H10 118.6 . . ?
N1 C5 C4 122.6(3) . . ?
N1 C5 H5 118.7 . . ?
C4 C5 H5 118.7 . . ?
C25 N7 Ni2 172.0(3) . . ?
N5 C14 C13 116.1(3) . . ?
N5 C14 C15 113.6(2) . . ?
C13 C14 C15 130.3(3) . . ?
C18 C17 C16 118.9(4) . . ?
C18 C17 H17 120.5 . . ?
C16 C17 H17 120.5 . . ?
C8 C9 C10 119.0(3) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 H9 120.5 . . ?
C9 C8 C7 119.1(3) . . ?
C9 C8 H8 120.5 . . ?
C7 C8 H8 120.5 . . ?
C23 C22 C21 119.2(4) . . ?
C23 C22 H22 120.4 . . ?
C21 C22 H22 120.4 . . ?
N6 C19 C18 123.0(3) . . ?
N6 C19 H19 118.5 . . ?
C18 C19 H19 118.5 . . ?
N4 C24 C23 122.5(3) . . ?
N4 C24 H24 118.8 . . ?
C23 C24 H24 118.8 . . ?
C19 C18 C17 119.3(3) . . ?
C19 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?
C22 C23 C24 119.6(4) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
N7 C25 S1 179.3(4) . . ?
Ni2 O1 H12W 126.5 . . ?
Ni2 O1 H11W 129 . . ?
H12W O1 H11W 103.5 . . ?
Ni2 O2 H22W 128.2 . . ?
Ni2 O2 H21W 117.3 . . ?
H22W O2 H21W 113.9 . . ?
O5N N2N O6N 120.5(3) . . ?
O5N N2N O4N 120.1(3) . . ?
O6N N2N O4N 119.4(3) . . ?
O1N N1N O3N 118.1(4) . . ?
O1N N1N O2N 119.6(4) . . ?
O3N N1N O2N 122.2(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N5 2.025(2) . ?
Ni1 N4 2.099(3) . ?
Ni1 N6 2.100(3) . ?
Ni2 N7 1.986(3) . ?
Ni2 N2 2.018(2) . ?
Ni2 N1 2.078(3) . ?
Ni2 O1 2.081(2) . ?
Ni2 N3 2.083(3) . ?
Ni2 O2 2.103(2) . ?
N3 C10 1.336(4) . ?
N3 C6 1.351(4) . ?
N2 C13 1.330(4) . ?
N2 C11 1.333(4) . ?
N5 C12 1.332(4) . ?
N5 C14 1.342(4) . ?
N6 C19 1.343(4) . ?
N6 C15 1.348(4) . ?
N4 C24 1.338(4) . ?
N4 C20 1.358(4) . ?
N1 C5 1.327(4) . ?
N1 C1 1.353(4) . ?
C2 C1 1.374(4) . ?
C2 C3 1.381(5) . ?
C2 H2 0.93 . ?
C1 C13 1.490(4) . ?
C6 C7 1.371(4) . ?
C6 C11 1.494(4) . ?
C15 C16 1.374(4) . ?
C15 C14 1.478(4) . ?
C4 C5 1.363(5) . ?
C4 C3 1.374(5) . ?
C4 H4 0.93 . ?
C13 C14 1.410(4) . ?
C11 C12 1.405(4) . ?
C12 C20 1.481(4) . ?
C16 C17 1.390(5) . ?
C16 H16 0.93 . ?
C3 H3 0.93 . ?
C21 C20 1.372(4) . ?
C21 C22 1.387(5) . ?
C21 H21 0.93 . ?
C7 C8 1.374(5) . ?
C7 H7 0.93 . ?
C10 C9 1.368(5) . ?
C10 H10 0.93 . ?
C5 H5 0.93 . ?
N7 C25 1.140(4) . ?
C17 C18 1.366(5) . ?
C17 H17 0.93 . ?
C9 C8 1.368(5) . ?
C9 H9 0.93 . ?
C8 H8 0.93 . ?
C22 C23 1.358(5) . ?
C22 H22 0.93 . ?
C19 C18 1.367(5) . ?
C19 H19 0.93 . ?
C24 C23 1.376(6) . ?
C24 H24 0.93 . ?
C18 H18 0.93 . ?
C23 H23 0.93 . ?
S1 C25 1.618(4) . ?
O1 H12W 0.9001 . ?
O1 H11W 0.9024 . ?
O2 H22W 0.7538 . ?
O2 H21W 0.7867 . ?
O4N N2N 1.248(4) . ?
N2N O5N 1.219(4) . ?
N2N O6N 1.244(4) . ?
O1N N1N 1.226(4) . ?
N1N O3N 1.230(4) . ?
N1N O2N 1.235(4) . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N7 Ni2 N3 C10 6.3(3) . . . . ?
N2 Ni2 N3 C10 -173.1(3) . . . . ?
N1 Ni2 N3 C10 -177.3(3) . . . . ?
O1 Ni2 N3 C10 96.3(3) . . . . ?
O2 Ni2 N3 C10 -84.4(3) . . . . ?
N7 Ni2 N3 C6 -179.4(2) . . . . ?
N2 Ni2 N3 C6 1.3(2) . . . . ?
N1 Ni2 N3 C6 -3.0(4) . . . . ?
O1 Ni2 N3 C6 -89.4(2) . . . . ?
O2 Ni2 N3 C6 89.9(2) . . . . ?
N1 Ni2 N2 C13 -9.1(2) . . . . ?
O1 Ni2 N2 C13 -97.5(2) . . . . ?
N3 Ni2 N2 C13 172.7(2) . . . . ?
O2 Ni2 N2 C13 80.7(2) . . . . ?
N1 Ni2 N2 C11 170.2(2) . . . . ?
O1 Ni2 N2 C11 81.8(2) . . . . ?
N3 Ni2 N2 C11 -8.1(2) . . . . ?
O2 Ni2 N2 C11 -100.0(2) . . . . ?
N4 Ni1 N5 C12 -6.2(2) . . . . ?
N4 Ni1 N5 C12 88.3(2) 2_756 . . . ?
N6 Ni1 N5 C12 174.3(2) . . . . ?
N6 Ni1 N5 C12 -91.8(2) 2_756 . . . ?
N4 Ni1 N5 C14 173.9(2) . . . . ?
N4 Ni1 N5 C14 -91.5(2) 2_756 . . . ?
N6 Ni1 N5 C14 -5.6(2) . . . . ?
N6 Ni1 N5 C14 88.3(2) 2_756 . . . ?
N5 Ni1 N6 C19 9.0(3) 2_756 . . . ?
N5 Ni1 N6 C19 -170.3(3) . . . . ?
N4 Ni1 N6 C19 -171.4(3) . . . . ?
N4 Ni1 N6 C19 -67.8(3) 2_756 . . . ?
N6 Ni1 N6 C19 87.8(3) 2_756 . . . ?
N5 Ni1 N6 C15 176.1(2) 2_756 . . . ?
N5 Ni1 N6 C15 -3.2(2) . . . . ?
N4 Ni1 N6 C15 -4.3(4) . . . . ?
N4 Ni1 N6 C15 99.2(2) 2_756 . . . ?
N6 Ni1 N6 C15 -105.2(2) 2_756 . . . ?
N5 Ni1 N4 C24 11.7(3) 2_756 . . . ?
N5 Ni1 N4 C24 -169.0(3) . . . . ?
N4 Ni1 N4 C24 90.3(3) 2_756 . . . ?
N6 Ni1 N4 C24 -167.9(3) . . . . ?
N6 Ni1 N4 C24 -65.4(3) 2_756 . . . ?
N5 Ni1 N4 C20 177.4(2) 2_756 . . . ?
N5 Ni1 N4 C20 -3.4(2) . . . . ?
N4 Ni1 N4 C20 -104.0(2) 2_756 . . . ?
N6 Ni1 N4 C20 -2.2(4) . . . . ?
N6 Ni1 N4 C20 100.3(2) 2_756 . . . ?
N7 Ni2 N1 C5 9.5(3) . . . . ?
N2 Ni2 N1 C5 -171.1(3) . . . . ?
O1 Ni2 N1 C5 -80.2(3) . . . . ?
N3 Ni2 N1 C5 -166.9(3) . . . . ?
O2 Ni2 N1 C5 99.7(3) . . . . ?
N7 Ni2 N1 C1 -177.1(2) . . . . ?
N2 Ni2 N1 C1 2.2(2) . . . . ?
O1 Ni2 N1 C1 93.1(2) . . . . ?
N3 Ni2 N1 C1 6.4(4) . . . . ?
O2 Ni2 N1 C1 -86.9(2) . . . . ?
C5 N1 C1 C2 4.0(5) . . . . ?
Ni2 N1 C1 C2 -169.9(2) . . . . ?
C5 N1 C1 C13 177.8(3) . . . . ?
Ni2 N1 C1 C13 4.0(3) . . . . ?
C3 C2 C1 N1 -4.5(5) . . . . ?
C3 C2 C1 C13 -177.7(3) . . . . ?
C10 N3 C6 C7 4.9(5) . . . . ?
Ni2 N3 C6 C7 -169.9(2) . . . . ?
C10 N3 C6 C11 179.5(3) . . . . ?
Ni2 N3 C6 C11 4.7(3) . . . . ?
C19 N6 C15 C16 3.8(5) . . . . ?
Ni1 N6 C15 C16 -164.5(3) . . . . ?
C19 N6 C15 C14 178.8(3) . . . . ?
Ni1 N6 C15 C14 10.5(3) . . . . ?
C11 N2 C13 C14 12.5(4) . . . . ?
Ni2 N2 C13 C14 -168.3(2) . . . . ?
C11 N2 C13 C1 -165.5(3) . . . . ?
Ni2 N2 C13 C1 13.7(3) . . . . ?
N1 C1 C13 N2 -11.3(4) . . . . ?
C2 C1 C13 N2 162.4(3) . . . . ?
N1 C1 C13 C14 171.0(3) . . . . ?
C2 C1 C13 C14 -15.3(5) . . . . ?
C13 N2 C11 C12 9.8(4) . . . . ?
Ni2 N2 C11 C12 -169.4(2) . . . . ?
C13 N2 C11 C6 -168.0(3) . . . . ?
Ni2 N2 C11 C6 12.8(3) . . . . ?
N3 C6 C11 N2 -11.2(4) . . . . ?
C7 C6 C11 N2 163.2(3) . . . . ?
N3 C6 C11 C12 171.3(3) . . . . ?
C7 C6 C11 C12 -14.2(5) . . . . ?
C14 N5 C12 C11 11.0(4) . . . . ?
Ni1 N5 C12 C11 -168.8(2) . . . . ?
C14 N5 C12 C20 -166.3(3) . . . . ?
Ni1 N5 C12 C20 13.9(3) . . . . ?
N2 C11 C12 N5 -21.5(4) . . . . ?
C6 C11 C12 N5 155.9(3) . . . . ?
N2 C11 C12 C20 155.2(3) . . . . ?
C6 C11 C12 C20 -27.4(5) . . . . ?
N6 C15 C16 C17 -3.3(5) . . . . ?
C14 C15 C16 C17 -177.9(3) . . . . ?
C5 C4 C3 C2 1.6(6) . . . . ?
C1 C2 C3 C4 1.7(5) . . . . ?
N3 C6 C7 C8 -5.7(5) . . . . ?
C11 C6 C7 C8 -179.7(3) . . . . ?
C24 N4 C20 C21 3.9(5) . . . . ?
Ni1 N4 C20 C21 -163.0(3) . . . . ?
C24 N4 C20 C12 178.2(3) . . . . ?
Ni1 N4 C20 C12 11.3(3) . . . . ?
C22 C21 C20 N4 -3.0(5) . . . . ?
C22 C21 C20 C12 -176.7(3) . . . . ?
N5 C12 C20 N4 -16.3(4) . . . . ?
C11 C12 C20 N4 166.8(3) . . . . ?
N5 C12 C20 C21 157.9(3) . . . . ?
C11 C12 C20 C21 -19.0(5) . . . . ?
C6 N3 C10 C9 -1.1(5) . . . . ?
Ni2 N3 C10 C9 173.2(3) . . . . ?
C1 N1 C5 C4 -0.6(5) . . . . ?
Ni2 N1 C5 C4 172.6(3) . . . . ?
C3 C4 C5 N1 -2.2(6) . . . . ?
C12 N5 C14 C13 11.1(4) . . . . ?
Ni1 N5 C14 C13 -169.0(2) . . . . ?
C12 N5 C14 C15 -167.2(3) . . . . ?
Ni1 N5 C14 C15 12.6(3) . . . . ?
N2 C13 C14 N5 -22.8(4) . . . . ?
C1 C13 C14 N5 154.9(3) . . . . ?
N2 C13 C14 C15 155.3(3) . . . . ?
C1 C13 C14 C15 -27.1(5) . . . . ?
N6 C15 C14 N5 -15.0(4) . . . . ?
C16 C15 C14 N5 160.0(3) . . . . ?
N6 C15 C14 C13 166.9(3) . . . . ?
C16 C15 C14 C13 -18.1(5) . . . . ?
C15 C16 C17 C18 0.7(6) . . . . ?
N3 C10 C9 C8 -2.0(6) . . . . ?
C10 C9 C8 C7 1.3(6) . . . . ?
C6 C7 C8 C9 2.4(6) . . . . ?
C20 C21 C22 C23 -0.5(6) . . . . ?
C15 N6 C19 C18 -1.7(6) . . . . ?
Ni1 N6 C19 C18 165.1(3) . . . . ?
C20 N4 C24 C23 -1.4(6) . . . . ?
Ni1 N4 C24 C23 163.9(4) . . . . ?
N6 C19 C18 C17 -0.8(7) . . . . ?
C16 C17 C18 C19 1.2(7) . . . . ?
C21 C22 C23 C24 2.9(7) . . . . ?
N4 C24 C23 C22 -2.0(8) . . . . ?
