#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/40/4104016.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_4104016
loop_
_publ_author_name
'Brenda A. Frazier'
'Peter T. Wolczanski'
'Emil B. Lobkovsky'
'Thomas R. Cundari'
_publ_section_title
;
 Unusual Electronic Features and Reactivity of the Dipyridylazaallyl
 Ligand: Characterizations of (smif)2M [M = Fe, Co, Co+, Ni; smif =
 {(2-py)CH}2N] and [(TMS)2NFe]2(smif)2
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3428
_journal_page_last               3429
_journal_paper_doi               10.1021/ja8089747
_journal_volume                  131
_journal_year                    2009
_chemical_formula_moiety         '2(C24 H20 N6 Ni), 0.5(C6 H6)'
_chemical_formula_sum            'C25.5 H21.5 N6 Ni'
_chemical_formula_weight         470.70
_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                94.368(3)
_cell_angle_beta                 97.829(3)
_cell_angle_gamma                97.521(3)
_cell_formula_units_Z            4
_cell_length_a                   9.0129(8)
_cell_length_b                   14.4774(12)
_cell_length_c                   17.0517(14)
_cell_measurement_reflns_used    2497
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      20.85
_cell_measurement_theta_min      2.44
_cell_volume                     2175.2(3)
_computing_cell_refinement       'Bruker SAINT+'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT+'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker X8 APEX II diffractometer'
_diffrn_measurement_method       'phi and omega 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  0.0809
_diffrn_reflns_av_sigmaI/netI    0.0800
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25340
_diffrn_reflns_theta_full        22.46
_diffrn_reflns_theta_max         22.46
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    0.918
_exptl_absorpt_correction_T_max  0.9774
_exptl_absorpt_correction_T_min  0.7102
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             978
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.262
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.946
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     586
_refine_ls_number_reflns         5631
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.946
_refine_ls_R_factor_all          0.0880
_refine_ls_R_factor_gt           0.0435
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0401P)²+1.5859P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0842
_refine_ls_wR_factor_ref         0.1006
_reflns_number_gt                3712
_reflns_number_total             5631
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja8089747_si_002.cif
_cod_data_source_block           bf10
_cod_original_formula_sum        'C25.50 H21.50 N6 Ni'
_cod_database_code               4104016
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 -0.00223(5) 0.26395(3) 0.37744(3) 0.03158(14) Uani 1 1 d .
N1 N 0.0891(3) 0.1649(2) 0.44382(17) 0.0353(8) Uani 1 1 d .
N2 N -0.0661(3) 0.1480(2) 0.30061(17) 0.0375(9) Uani 1 1 d .
N3 N -0.1114(3) 0.3201(2) 0.27995(17) 0.0337(8) Uani 1 1 d .
N4 N -0.1937(3) 0.2604(2) 0.43647(16) 0.0301(8) Uani 1 1 d .
N5 N 0.0644(3) 0.3740(2) 0.46030(16) 0.0324(8) Uani 1 1 d .
N6 N 0.2131(3) 0.3121(2) 0.35002(17) 0.0336(8) Uani 1 1 d .
C1 C 0.1647(4) 0.1763(3) 0.5177(2) 0.0389(11) Uani 1 1 d .
H1A H 0.1779 0.2357 0.5461 0.047 Uiso 1 1 calc R
C2 C 0.2241(4) 0.1046(3) 0.5538(2) 0.0484(12) Uani 1 1 d .
H2A H 0.2737 0.1142 0.6065 0.058 Uiso 1 1 calc R
C3 C 0.2091(4) 0.0189(3) 0.5111(3) 0.0574(13) Uani 1 1 d .
H3A H 0.2530 -0.0302 0.5337 0.069 Uiso 1 1 calc R
C4 C 0.1305(4) 0.0048(3) 0.4358(3) 0.0480(12) Uani 1 1 d .
H4A H 0.1179 -0.0542 0.4066 0.058 Uiso 1 1 calc R
C5 C 0.0689(4) 0.0799(3) 0.4029(2) 0.0368(10) Uani 1 1 d .
C6 C -0.0195(4) 0.0710(3) 0.3255(2) 0.0462(12) Uani 1 1 d .
H6A H -0.0432 0.0134 0.2941 0.055 Uiso 1 1 calc R
C7 C -0.1502(4) 0.1601(3) 0.2335(2) 0.0445(12) Uani 1 1 d .
H7A H -0.1907 0.1094 0.1956 0.053 Uiso 1 1 calc R
C8 C -0.1770(4) 0.2519(3) 0.2208(2) 0.0386(11) Uani 1 1 d .
C9 C -0.2626(4) 0.2763(3) 0.1527(2) 0.0529(13) Uani 1 1 d .
H9A H -0.3098 0.2294 0.1127 0.063 Uiso 1 1 calc R
C10 C -0.2780(5) 0.3668(3) 0.1440(2) 0.0564(13) Uani 1 1 d .
H10A H -0.3352 0.3825 0.0979 0.068 Uiso 1 1 calc R
C11 C -0.2099(4) 0.4360(3) 0.2029(2) 0.0510(12) Uani 1 1 d .
H11A H -0.2192 0.4993 0.1980 0.061 Uiso 1 1 calc R
C12 C -0.1275(4) 0.4086(3) 0.2692(2) 0.0413(11) Uani 1 1 d .
H12A H -0.0798 0.4553 0.3094 0.050 Uiso 1 1 calc R
C13 C -0.3236(4) 0.2020(3) 0.4223(2) 0.0368(11) Uani 1 1 d .
H13A H -0.3378 0.1557 0.3792 0.044 Uiso 1 1 calc R
C14 C -0.4381(4) 0.2061(3) 0.4679(2) 0.0440(11) Uani 1 1 d .
H14A H -0.5286 0.1641 0.4559 0.053 Uiso 1 1 calc R
C15 C -0.4164(4) 0.2734(3) 0.5312(2) 0.0427(11) Uani 1 1 d .
H15A H -0.4922 0.2774 0.5636 0.051 Uiso 1 1 calc R
C16 C -0.2845(4) 0.3345(3) 0.5472(2) 0.0370(11) Uani 1 1 d .
H16A H -0.2695 0.3808 0.5904 0.044 Uiso 1 1 calc R
C17 C -0.1718(4) 0.3276(2) 0.4987(2) 0.0310(10) Uani 1 1 d .
C18 C -0.0317(4) 0.3883(3) 0.5108(2) 0.0345(10) Uani 1 1 d .
H18A H -0.0082 0.4364 0.5527 0.041 Uiso 1 1 calc R
C19 C 0.2016(4) 0.4187(3) 0.4602(2) 0.0386(11) Uani 1 1 d .
H19A H 0.2433 0.4692 0.4982 0.046 Uiso 1 1 calc R
C20 C 0.2838(4) 0.3872(3) 0.4000(2) 0.0349(10) Uani 1 1 d .
C21 C 0.4286(4) 0.4276(3) 0.3918(2) 0.0429(11) Uani 1 1 d .
H21A H 0.4760 0.4804 0.4258 0.052 Uiso 1 1 calc R
C22 C 0.5020(4) 0.3911(3) 0.3350(2) 0.0506(12) Uani 1 1 d .
H22A H 0.6005 0.4181 0.3300 0.061 Uiso 1 1 calc R
C23 C 0.4312(4) 0.3149(3) 0.2852(2) 0.0521(13) Uani 1 1 d .
H23A H 0.4801 0.2885 0.2455 0.063 Uiso 1 1 calc R
C24 C 0.2864(4) 0.2775(3) 0.2945(2) 0.0425(11) Uani 1 1 d .
H24A H 0.2375 0.2253 0.2601 0.051 Uiso 1 1 calc R
Ni2 Ni 0.56172(5) 0.76291(3) 0.15171(3) 0.03170(14) Uani 1 1 d .
N7 N 0.7870(3) 0.7803(2) 0.20654(17) 0.0321(8) Uani 1 1 d .
N8 N 0.5497(3) 0.6670(2) 0.23196(17) 0.0364(8) Uani 1 1 d .
N9 N 0.3353(3) 0.7019(2) 0.12378(17) 0.0342(8) Uani 1 1 d .
N10 N 0.5038(3) 0.8749(2) 0.22039(17) 0.0322(8) Uani 1 1 d .
N11 N 0.5790(3) 0.8651(2) 0.07806(17) 0.0333(8) Uani 1 1 d .
N12 N 0.6208(3) 0.6901(2) 0.05213(16) 0.0327(8) Uani 1 1 d .
C25 C 0.9052(4) 0.8344(3) 0.1887(2) 0.0388(11) Uani 1 1 d .
H25A H 0.8896 0.8738 0.1479 0.047 Uiso 1 1 calc R
C26 C 1.0502(4) 0.8357(3) 0.2270(2) 0.0460(12) Uani 1 1 d .
H26A H 1.1317 0.8752 0.2129 0.055 Uiso 1 1 calc R
C27 C 1.0728(4) 0.7776(3) 0.2865(2) 0.0461(12) Uani 1 1 d .
H27A H 1.1704 0.7770 0.3140 0.055 Uiso 1 1 calc R
C28 C 0.9531(4) 0.7214(3) 0.3048(2) 0.0446(12) Uani 1 1 d .
H28A H 0.9678 0.6814 0.3451 0.054 Uiso 1 1 calc R
C29 C 0.8080(4) 0.7222(3) 0.2646(2) 0.0351(10) Uani 1 1 d .
C30 C 0.6781(4) 0.6634(3) 0.2795(2) 0.0404(11) Uani 1 1 d .
H30A H 0.6827 0.6239 0.3208 0.049 Uiso 1 1 calc R
C31 C 0.4137(4) 0.6191(3) 0.2317(2) 0.0421(11) Uani 1 1 d .
H31A H 0.3959 0.5755 0.2688 0.051 Uiso 1 1 calc R
C32 C 0.2967(4) 0.6367(3) 0.1729(2) 0.0361(11) Uani 1 1 d .
C33 C 0.1488(4) 0.5888(3) 0.1627(2) 0.0477(12) Uani 1 1 d .
H33A H 0.1211 0.5444 0.1974 0.057 Uiso 1 1 calc R
C34 C 0.0459(5) 0.6073(3) 0.1020(3) 0.0603(14) Uani 1 1 d .
H34A H -0.0531 0.5749 0.0943 0.072 Uiso 1 1 calc R
C35 C 0.0860(5) 0.6726(3) 0.0525(3) 0.0579(14) Uani 1 1 d .
H35A H 0.0158 0.6857 0.0103 0.070 Uiso 1 1 calc R
C36 C 0.2316(4) 0.7190(3) 0.0658(2) 0.0485(12) Uani 1 1 d .
H36A H 0.2589 0.7649 0.0323 0.058 Uiso 1 1 calc R
C37 C 0.4637(4) 0.8765(3) 0.2922(2) 0.0421(11) Uani 1 1 d .
H37A H 0.4649 0.8219 0.3187 0.050 Uiso 1 1 calc R
C38 C 0.4200(4) 0.9538(3) 0.3306(2) 0.0468(12) Uani 1 1 d .
H38A H 0.3937 0.9523 0.3820 0.056 Uiso 1 1 calc R
C39 C 0.4163(4) 1.0329(3) 0.2912(3) 0.0522(13) Uani 1 1 d .
H39A H 0.3844 1.0862 0.3149 0.063 Uiso 1 1 calc R
C40 C 0.4586(4) 1.0337(3) 0.2184(3) 0.0534(13) Uani 1 1 d .
H40A H 0.4576 1.0882 0.1917 0.064 Uiso 1 1 calc R
C41 C 0.5040(4) 0.9543(3) 0.1820(2) 0.0400(11) Uani 1 1 d .
C42 C 0.5500(4) 0.9481(3) 0.1056(2) 0.0478(12) Uani 1 1 d .
H42A H 0.5595 1.0002 0.0760 0.057 Uiso 1 1 calc R
C43 C 0.6257(4) 0.8415(3) 0.0097(2) 0.0460(12) Uani 1 1 d .
H43A H 0.6422 0.8853 -0.0272 0.055 Uiso 1 1 calc R
C44 C 0.6494(4) 0.7474(3) -0.0052(2) 0.0371(11) Uani 1 1 d .
C45 C 0.6998(4) 0.7139(3) -0.0746(2) 0.0461(12) Uani 1 1 d .
H45A H 0.7224 0.7542 -0.1133 0.055 Uiso 1 1 calc R
C46 C 0.7155(4) 0.6215(3) -0.0849(2) 0.0510(13) Uani 1 1 d .
H46A H 0.7483 0.5980 -0.1315 0.061 Uiso 1 1 calc R
C47 C 0.6842(4) 0.5624(3) -0.0283(2) 0.0451(12) Uani 1 1 d .
H47A H 0.6935 0.4985 -0.0353 0.054 Uiso 1 1 calc R
C48 C 0.6383(4) 0.6009(3) 0.0396(2) 0.0378(11) Uani 1 1 d .
H48A H 0.6183 0.5614 0.0793 0.045 Uiso 1 1 calc R
C1S C 0.0581(6) 0.9262(4) -0.0325(3) 0.0872(17) Uani 1 1 d .
H1SA H 0.0984 0.8753 -0.0548 0.105 Uiso 1 1 calc R
C2S C 0.1037(6) 0.9584(4) 0.0451(3) 0.0838(17) Uani 1 1 d .
H2SA H 0.1754 0.9296 0.0762 0.101 Uiso 1 1 calc R
C3S C 0.0462(6) 1.0325(4) 0.0783(3) 0.0794(17) Uani 1 1 d .
H3SA H 0.0781 1.0547 0.1320 0.095 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'
N N 0.0061 0.0033 '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_3
N5 Ni1 N2 176.00(12) .
N5 Ni1 N1 96.63(12) .
N2 Ni1 N1 79.54(12) .
N5 Ni1 N3 104.61(12) .
N2 Ni1 N3 79.25(12) .
N1 Ni1 N3 158.70(12) .
N5 Ni1 N6 79.10(11) .
N2 Ni1 N6 101.94(11) .
N1 Ni1 N6 90.01(11) .
N3 Ni1 N6 92.47(11) .
N5 Ni1 N4 79.14(11) .
N2 Ni1 N4 99.83(11) .
N1 Ni1 N4 93.37(11) .
N3 Ni1 N4 92.13(11) .
N6 Ni1 N4 158.23(11) .
C1 N1 C5 119.0(3) .
C1 N1 Ni1 128.7(3) .
C5 N1 Ni1 112.2(2) .
C6 N2 C7 129.7(3) .
C6 N2 Ni1 115.1(2) .
C7 N2 Ni1 115.2(3) .
C12 N3 C8 118.3(3) .
C12 N3 Ni1 129.9(2) .
C8 N3 Ni1 111.7(2) .
C13 N4 C17 118.9(3) .
C13 N4 Ni1 129.5(2) .
C17 N4 Ni1 111.5(2) .
C19 N5 C18 128.3(3) .
C19 N5 Ni1 115.8(2) .
C18 N5 Ni1 115.8(2) .
C24 N6 C20 118.7(3) .
C24 N6 Ni1 129.2(3) .
C20 N6 Ni1 112.0(2) .
N1 C1 C2 122.7(4) .
C3 C2 C1 118.5(4) .
C2 C3 C4 120.1(4) .
C3 C4 C5 118.8(4) .
N1 C5 C4 120.9(3) .
N1 C5 C6 116.3(3) .
C4 C5 C6 122.8(4) .
N2 C6 C5 116.6(3) .
N2 C7 C8 117.5(3) .
N3 C8 C9 119.6(4) .
N3 C8 C7 116.0(3) .
C9 C8 C7 124.4(4) .
C10 C9 C8 120.6(4) .
C9 C10 C11 120.0(4) .
C10 C11 C12 117.3(4) .
N3 C12 C11 124.1(4) .
N4 C13 C14 123.2(4) .
C15 C14 C13 118.2(4) .
C16 C15 C14 120.0(4) .
C15 C16 C17 119.6(4) .
N4 C17 C16 120.1(3) .
N4 C17 C18 116.6(3) .
C16 C17 C18 123.3(3) .
N5 C18 C17 116.9(3) .
N5 C19 C20 117.1(3) .
N6 C20 C21 120.2(3) .
N6 C20 C19 116.0(3) .
C21 C20 C19 123.8(3) .
C22 C21 C20 120.4(4) .
C21 C22 C23 119.4(4) .
C24 C23 C22 118.5(4) .
N6 C24 C23 122.8(4) .
N11 Ni2 N8 176.11(12) .
N11 Ni2 N9 103.48(12) .
N8 Ni2 N9 78.72(12) .
N11 Ni2 N10 78.74(12) .
N8 Ni2 N10 98.07(12) .
N9 Ni2 N10 91.60(11) .
N11 Ni2 N7 98.69(11) .
N8 Ni2 N7 79.27(12) .
N9 Ni2 N7 157.73(12) .
N10 Ni2 N7 94.79(11) .
N11 Ni2 N12 79.20(12) .
N8 Ni2 N12 104.03(12) .
N9 Ni2 N12 92.05(11) .
N10 Ni2 N12 157.89(12) .
N7 Ni2 N12 90.01(11) .
C25 N7 C29 119.2(3) .
C25 N7 Ni2 128.8(3) .
C29 N7 Ni2 111.9(2) .
C31 N8 C30 129.1(3) .
C31 N8 Ni2 115.6(3) .
C30 N8 Ni2 115.3(3) .
C36 N9 C32 118.9(3) .
C36 N9 Ni2 128.5(3) .
C32 N9 Ni2 112.6(2) .
C37 N10 C41 118.4(3) .
C37 N10 Ni2 128.8(3) .
C41 N10 Ni2 112.8(2) .
C43 N11 C42 128.5(3) .
C43 N11 Ni2 115.3(3) .
C42 N11 Ni2 116.2(2) .
C48 N12 C44 118.1(3) .
C48 N12 Ni2 130.0(3) .
C44 N12 Ni2 111.9(2) .
N7 C25 C26 123.1(4) .
C27 C26 C25 118.3(4) .
C28 C27 C26 119.2(4) .
C27 C28 C29 120.7(4) .
N7 C29 C28 119.5(3) .
N7 C29 C30 116.9(3) .
C28 C29 C30 123.6(4) .
N8 C30 C29 116.5(3) .
N8 C31 C32 116.7(4) .
N9 C32 C33 120.1(3) .
N9 C32 C31 116.3(3) .
C33 C32 C31 123.6(4) .
C34 C33 C32 119.4(4) .
C33 C34 C35 120.1(4) .
C34 C35 C36 118.4(4) .
N9 C36 C35 123.0(4) .
N10 C37 C38 123.8(4) .
C39 C38 C37 117.9(4) .
C40 C39 C38 119.7(4) .
C39 C40 C41 120.7(4) .
N10 C41 C40 119.6(4) .
N10 C41 C42 115.5(4) .
C40 C41 C42 124.9(4) .
N11 C42 C41 116.7(4) .
N11 C43 C44 117.2(4) .
N12 C44 C45 121.0(4) .
N12 C44 C43 116.2(3) .
C45 C44 C43 122.8(4) .
C46 C45 C44 118.7(4) .
C45 C46 C47 120.9(4) .
C46 C47 C48 117.2(4) .
N12 C48 C47 124.0(4) .
C2S C1S C3S 120.2(5) 2_575
C1S C2S C3S 120.5(5) .
C2S C3S C1S 119.3(5) 2_575
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 N5 2.017(3) .
Ni1 N2 2.018(3) .
Ni1 N1 2.078(3) .
Ni1 N3 2.089(3) .
Ni1 N6 2.101(3) .
Ni1 N4 2.110(3) .
N1 C1 1.335(4) .
N1 C5 1.345(5) .
N2 C6 1.321(5) .
N2 C7 1.321(4) .
N3 C12 1.331(5) .
N3 C8 1.369(4) .
N4 C13 1.333(4) .
N4 C17 1.359(4) .
N5 C19 1.319(4) .
N5 C18 1.326(4) .
N6 C24 1.329(5) .
N6 C20 1.358(4) .
C1 C2 1.378(5) .
C2 C3 1.370(6) .
C3 C4 1.367(6) .
C4 C5 1.405(5) .
C5 C6 1.432(5) .
C7 C8 1.409(5) .
C8 C9 1.399(5) .
C9 C10 1.352(6) .
C10 C11 1.382(6) .
C11 C12 1.380(5) .
C13 C14 1.378(5) .
C14 C15 1.373(5) .
C15 C16 1.367(5) .
C16 C17 1.403(5) .
C17 C18 1.421(5) .
C19 C20 1.427(5) .
C20 C21 1.388(5) .
C21 C22 1.357(5) .
C22 C23 1.368(6) .
C23 C24 1.381(5) .
Ni2 N11 2.016(3) .
Ni2 N8 2.026(3) .
Ni2 N9 2.090(3) .
Ni2 N10 2.091(3) .
Ni2 N7 2.091(3) .
Ni2 N12 2.097(3) .
N7 C25 1.322(4) .
N7 C29 1.357(4) .
N8 C31 1.326(4) .
N8 C30 1.329(4) .
N9 C36 1.326(5) .
N9 C32 1.352(5) .
N10 C37 1.323(5) .
N10 C41 1.366(5) .
N11 C43 1.327(5) .
N11 C42 1.328(5) .
N12 C48 1.327(5) .
N12 C44 1.358(5) .
C25 C26 1.376(5) .
C26 C27 1.377(5) .
C27 C28 1.351(5) .
C28 C29 1.393(5) .
C29 C30 1.419(5) .
C31 C32 1.415(5) .
C32 C33 1.401(5) .
C33 C34 1.358(6) .
C34 C35 1.361(6) .
C35 C36 1.375(5) .
C37 C38 1.382(5) .
C38 C39 1.371(6) .
C39 C40 1.349(6) .
C40 C41 1.398(5) .
C41 C42 1.420(5) .
C43 C44 1.416(5) .
C44 C45 1.399(5) .
C45 C46 1.364(6) .
C46 C47 1.371(6) .
C47 C48 1.384(5) .
C1S C2S 1.358(7) .
C1S C3S 1.367(7) 2_575
C2S C3S 1.368(7) .
C3S C1S 1.367(7) 2_575
