#------------------------------------------------------------------------------
#$Date: 2016-03-26 13:59:47 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180243 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/29/7112973.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_7112973
loop_
_publ_author_name
'Wang, Zhimin'
'Yang, Hua'
'Jiang, An'
'Liu, Ziyang'
'Olmstead, Marilyn M.'
'Balch, Alan L.'
_publ_section_title
;
 Structural similarities in C(s)(16)-C86 and C(2)(17)-C86.
;
_journal_issue                   29
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5262
_journal_page_last               5264
_journal_paper_doi               10.1039/c0cc00697a
_journal_volume                  46
_journal_year                    2010
_chemical_formula_moiety         'C86, C36 H44 N4 Ni, 2(C7 H8)'
_chemical_formula_sum            'C136 H60 N4 Ni'
_chemical_formula_weight         1808.59
_chemical_name_common
'C86.Ni(OEP).2toluene 0.544Cs(16),0.456C2(17)'
_chemical_name_systematic
;
?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.840(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.3309(12)
_cell_length_b                   15.0563(7)
_cell_length_c                   20.6142(10)
_cell_measurement_reflns_used    8371
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      31.5
_cell_measurement_theta_min      2.7
_cell_volume                     7806.1(6)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'Apex2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART Apex II'
_diffrn_measurement_method       ω
_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  0.0255
_diffrn_reflns_av_sigmaI/netI    0.0202
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            65058
_diffrn_reflns_theta_full        31.50
_diffrn_reflns_theta_max         31.50
_diffrn_reflns_theta_min         2.61
_exptl_absorpt_coefficient_mu    0.320
_exptl_absorpt_correction_T_max  0.9329
_exptl_absorpt_correction_T_min  0.8693
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             3728
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.662
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1132
_refine_ls_number_reflns         13376
_refine_ls_number_restraints     900
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0519
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0381P)²+16.5904P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1231
_refine_ls_wR_factor_ref         0.1267
_reflns_number_gt                11910
_reflns_number_total             13376
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c0cc00697a.txt
_cod_data_source_block           mn1895z
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               7112973
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7499(5) 0.7246(8) 0.2774(6) 0.0337(19) Uani 0.50 1 d PU A -1
C2 C 0.70499(18) 0.7097(3) 0.31423(18) 0.0316(7) Uani 0.50 1 d PU A -1
C3 C 0.65031(19) 0.7212(2) 0.28324(19) 0.0322(7) Uani 0.50 1 d PU A -1
C4 C 0.64101(19) 0.7547(3) 0.2160(2) 0.0322(7) Uani 0.50 1 d PU A -1
C5 C 0.6862(2) 0.7711(3) 0.1818(3) 0.0362(10) Uani 0.50 1 d PU A -1
C6 C 0.73994(19) 0.7545(3) 0.2108(2) 0.0370(8) Uani 0.50 1 d PU A -1
C7 C 0.77663(19) 0.7294(3) 0.1670(2) 0.0389(9) Uani 0.50 1 d PU A -1
C8 C 0.8199(4) 0.6700(10) 0.1852(6) 0.0365(18) Uani 0.446(5) 1 d PDU A -1
C9 C 0.8295(2) 0.6453(4) 0.2485(3) 0.0361(11) Uani 0.446(5) 1 d PDU A -1
C8A C 0.8106(14) 0.689(2) 0.2271(19) 0.034(5) Uani 0.054(5) 1 d PDU A 2
C9A C 0.8421(13) 0.623(2) 0.210(2) 0.031(5) Uani 0.054(5) 1 d PDU A 2
C10 C 0.79749(19) 0.6781(3) 0.2963(2) 0.0318(8) Uani 0.50 1 d PU A -1
C11 C 0.80364(15) 0.6145(3) 0.34740(18) 0.0336(8) Uani 0.50 1 d PU A -1
C12 C 0.76193(18) 0.6025(4) 0.38276(19) 0.0281(7) Uani 0.50 1 d PU A -1
C13 C 0.71360(19) 0.6486(5) 0.3677(3) 0.0249(11) Uani 0.50 1 d PU A -1
C14 C 0.6717(4) 0.5889(6) 0.3846(4) 0.0250(13) Uani 0.50 1 d PU A -1
C15 C 0.62237(17) 0.6007(3) 0.35275(18) 0.0285(7) Uani 0.50 1 d PU A -1
C16 C 0.60968(17) 0.6698(3) 0.3058(2) 0.0284(7) Uani 0.50 1 d PU A -1
C17 C 0.56401(15) 0.6406(3) 0.2630(2) 0.0286(7) Uani 0.50 1 d PU A -1
C18 C 0.5547(2) 0.6753(4) 0.2005(3) 0.0289(10) Uani 0.50 1 d PU A -1
C19 C 0.5923(4) 0.7354(11) 0.1783(8) 0.0336(17) Uani 0.50 1 d PU A -1
C20 C 0.5875(4) 0.7256(6) 0.1082(5) 0.0319(15) Uani 0.50 1 d PU A -1
C21 C 0.63089(19) 0.7368(3) 0.07519(19) 0.0365(8) Uani 0.50 1 d PU A -1
C22 C 0.67942(18) 0.7636(2) 0.1113(2) 0.0325(7) Uani 0.50 1 d PU A -1
C23 C 0.7150(4) 0.7265(7) 0.0714(5) 0.0372(19) Uani 0.327(8) 1 d PDU A -1
C24 C 0.7656(3) 0.7077(5) 0.0991(4) 0.0343(15) Uani 0.327(8) 1 d PDU A -1
C23A C 0.7444(6) 0.6901(8) 0.0592(6) 0.027(3) Uani 0.173(8) 1 d PDU A 3
C24A C 0.7336(10) 0.7457(13) 0.1075(8) 0.029(3) Uani 0.173(8) 1 d PDU A 3
C25 C 0.7916(2) 0.6270(3) 0.0762(3) 0.0448(10) Uani 0.50 1 d PU A -1
C26 C 0.8271(2) 0.6031(4) 0.1343(3) 0.0468(11) Uani 0.50 1 d PU A -1
C27 C 0.83861(15) 0.5139(5) 0.15000(19) 0.0398(16) Uani 0.50 1 d PU A -1
C28 C 0.84782(14) 0.4871(6) 0.21867(19) 0.0400(17) Uani 0.50 1 d PU A -1
C29 C 0.84879(14) 0.5545(3) 0.2655(2) 0.0368(8) Uani 0.50 1 d PU A -1
C30 C 0.8343(2) 0.5382(4) 0.3285(3) 0.0359(11) Uani 0.50 1 d PU A -1
C31 C 0.8219(2) 0.4535(4) 0.3472(3) 0.0325(10) Uani 0.50 1 d PU A -1
C32 C 0.77859(16) 0.4411(3) 0.38621(18) 0.0306(7) Uani 0.50 1 d PU A -1
C33 C 0.74974(13) 0.5118(6) 0.40310(15) 0.0295(16) Uani 0.50 1 d PU A -1
C34 C 0.69241(12) 0.4951(19) 0.40031(13) 0.0264(17) Uani 0.50 1 d PU A -1
C35 C 0.6638(4) 0.4264(7) 0.3750(5) 0.0325(16) Uani 0.50 1 d PU A -1
C36 C 0.61204(15) 0.4387(3) 0.33980(17) 0.0235(6) Uani 0.50 1 d PU A -1
C37 C 0.59037(15) 0.5228(2) 0.33188(17) 0.0250(7) Uani 0.50 1 d PU A -1
C38 C 0.55478(13) 0.5500(3) 0.27536(16) 0.0274(7) Uani 0.50 1 d PU A -1
C39 C 0.53759(11) 0.4908(11) 0.22481(15) 0.0297(18) Uani 0.50 1 d PU A -1
C40 C 0.52553(12) 0.5258(2) 0.15873(17) 0.0283(7) Uani 0.50 1 d PU A -1
C41 C 0.53250(13) 0.6185(3) 0.1495(2) 0.0288(7) Uani 0.50 1 d PU A -1
C42 C 0.55005(18) 0.6509(3) 0.0903(2) 0.0319(8) Uani 0.50 1 d PU A -1
C43 C 0.55879(15) 0.5973(3) 0.04010(18) 0.0335(7) Uani 0.50 1 d PU A -1
C44 C 0.6044(2) 0.6084(3) 0.0055(2) 0.0352(9) Uani 0.50 1 d PU A -1
C45 C 0.6393(3) 0.6771(4) 0.0213(3) 0.0388(11) Uani 0.50 1 d PU A -1
C46 C 0.6937(2) 0.6615(3) 0.01871(18) 0.0386(9) Uani 0.50 1 d PU A -1
C47 C 0.7145(2) 0.5769(5) 0.0046(3) 0.0446(14) Uani 0.50 1 d PU A -1
C48 C 0.7682(2) 0.5596(4) 0.0346(2) 0.0401(10) Uani 0.50 1 d PU A -1
C49 C 0.78451(18) 0.4742(3) 0.0466(2) 0.0325(8) Uani 0.50 1 d PU A -1
C50 C 0.81919(14) 0.4492(3) 0.10298(19) 0.0326(7) Uani 0.50 1 d PU A -1
C51 C 0.80653(16) 0.3618(3) 0.1219(2) 0.0316(8) Uani 0.50 1 d PU A -1
C52 C 0.8078(3) 0.3349(8) 0.1861(5) 0.0279(13) Uani 0.50 1 d PU A -1
C53 C 0.83272(15) 0.3957(4) 0.2371(2) 0.0308(8) Uani 0.50 1 d PU A -1
C54 C 0.82162(13) 0.3837(3) 0.30156(19) 0.0309(7) Uani 0.50 1 d PU A -1
C55 C 0.78043(17) 0.3211(3) 0.3162(2) 0.0298(8) Uani 0.50 1 d PU A -1
C56 C 0.75212(17) 0.3594(3) 0.36560(18) 0.0270(7) Uani 0.50 1 d PU A -1
C57 C 0.69572(19) 0.3498(5) 0.3623(3) 0.0252(10) Uani 0.50 1 d PU A -1
C58 C 0.67348(16) 0.2847(2) 0.32056(17) 0.0252(6) Uani 0.50 1 d PU A -1
C59 C 0.61853(16) 0.2914(3) 0.29006(19) 0.0243(6) Uani 0.50 1 d PU A -1
C60 C 0.58981(15) 0.3702(3) 0.29322(18) 0.0259(6) Uani 0.50 1 d PU A -1
C61 C 0.55202(13) 0.3976(3) 0.23566(18) 0.0258(6) Uani 0.50 1 d PU A -1
C62 C 0.5479(2) 0.3413(4) 0.1808(3) 0.0240(9) Uani 0.50 1 d PU A -1
C63 C 0.54109(14) 0.3777(3) 0.1153(2) 0.0251(6) Uani 0.50 1 d PU A -1
C64 C 0.53063(12) 0.4670(3) 0.10347(16) 0.0277(6) Uani 0.50 1 d PU A -1
C65 C 0.54901(11) 0.505(2) 0.04623(14) 0.0296(19) Uani 0.50 1 d PU A -1
C66 C 0.58619(14) 0.4583(3) 0.01309(16) 0.0299(7) Uani 0.50 1 d PU A -1
C67 C 0.62284(14) 0.5230(2) -0.00893(15) 0.0301(8) Uani 0.50 1 d PU A -1
C68 C 0.67710(13) 0.504(2) -0.00820(14) 0.0336(15) Uani 0.50 1 d PU A -1
C69 C 0.6952(2) 0.4122(4) 0.0070(2) 0.0316(10) Uani 0.50 1 d PU A -1
C70 C 0.74838(18) 0.3992(3) 0.02913(18) 0.0321(7) Uani 0.50 1 d PU A -1
C71 C 0.7661(2) 0.3284(3) 0.0720(3) 0.0303(8) Uani 0.50 1 d PU A -1
C72 C 0.7319(4) 0.2665(5) 0.0874(4) 0.0304(15) Uani 0.50 1 d PU A -1
C73 C 0.73496(16) 0.2296(2) 0.1528(2) 0.0324(7) Uani 0.50 1 d PU A -1
C74 C 0.77098(17) 0.2657(2) 0.2031(2) 0.0302(7) Uani 0.50 1 d PU A -1
C75 C 0.7554(5) 0.2633(7) 0.2691(6) 0.0282(15) Uani 0.50 1 d PU A -1
C76 C 0.70282(15) 0.2378(2) 0.27819(18) 0.0287(7) Uani 0.50 1 d PU A -1
C77 C 0.66621(16) 0.2062(2) 0.22446(19) 0.0310(7) Uani 0.50 1 d PU A -1
C78 C 0.61330(16) 0.2391(2) 0.23304(19) 0.0296(7) Uani 0.50 1 d PU A -1
C79 C 0.5798(3) 0.2622(10) 0.1789(7) 0.0273(14) Uani 0.50 1 d PU A -1
C80 C 0.5971(4) 0.2552(6) 0.1147(6) 0.0339(15) Uani 0.50 1 d PU A -1
C81 C 0.57358(17) 0.3276(3) 0.07544(19) 0.0297(7) Uani 0.50 1 d PU A -1
C82 C 0.60220(19) 0.3702(3) 0.0295(2) 0.0317(9) Uani 0.50 1 d PU A -1
C83 C 0.6575(2) 0.3446(3) 0.0240(3) 0.0296(9) Uani 0.50 1 d PU A -1
C84 C 0.67671(17) 0.2698(2) 0.06082(18) 0.0320(7) Uani 0.50 1 d PU A -1
C85 C 0.64637(19) 0.2260(3) 0.1061(2) 0.0323(7) Uani 0.50 1 d PU A -1
C86 C 0.68240(19) 0.2019(3) 0.1635(2) 0.0309(8) Uani 0.50 1 d PU A -1
Ni1 Ni 0.516620(9) 0.5000 0.420847(11) 0.01024(6) Uani 1 2 d S . .
N1 N 0.45822(6) 0.5000 0.34980(8) 0.0129(3) Uani 1 2 d S . .
N2 N 0.51743(4) 0.63021(7) 0.41972(5) 0.01288(19) Uani 1 1 d . . .
N3 N 0.57667(6) 0.5000 0.48982(8) 0.0120(3) Uani 1 2 d S . .
C87 C 0.39415(5) 0.54518(9) 0.26540(7) 0.0160(2) Uani 1 1 d . . .
C88 C 0.43369(5) 0.57232(9) 0.31802(6) 0.0140(2) Uani 1 1 d . . .
C89 C 0.44539(5) 0.65964(9) 0.33270(7) 0.0153(2) Uani 1 1 d . . .
H89 H 0.4248 0.7041 0.3088 0.018 Uiso 1 1 calc R . .
C90 C 0.48514(5) 0.68664(9) 0.37996(6) 0.0141(2) Uani 1 1 d . . .
C91 C 0.49892(5) 0.77865(9) 0.39283(7) 0.0158(2) Uani 1 1 d . . .
C92 C 0.54041(5) 0.77845(9) 0.44130(7) 0.0159(2) Uani 1 1 d . . .
C93 C 0.55128(5) 0.68624(9) 0.45752(6) 0.0137(2) Uani 1 1 d . . .
C94 C 0.59116(5) 0.65955(9) 0.50480(6) 0.0144(2) Uani 1 1 d . . .
H94 H 0.6114 0.7041 0.5291 0.017 Uiso 1 1 calc R . .
C95 C 0.60339(5) 0.57224(9) 0.51892(6) 0.0127(2) Uani 1 1 d . . .
C96 C 0.64730(5) 0.54514(9) 0.56603(6) 0.0136(2) Uani 1 1 d . . .
C97 C 0.36266(6) 0.60715(10) 0.21909(7) 0.0201(3) Uani 1 1 d . . .
H97A H 0.3512 0.6586 0.2439 0.024 Uiso 1 1 calc R . .
H97B H 0.3303 0.5762 0.1990 0.024 Uiso 1 1 calc R . .
C98 C 0.39384(8) 0.64088(12) 0.16507(8) 0.0291(3) Uani 1 1 d . . .
H98A H 0.3705 0.6772 0.1343 0.044 Uiso 1 1 calc R . .
H98B H 0.4071 0.5902 0.1419 0.044 Uiso 1 1 calc R . .
H98C H 0.4239 0.6769 0.1843 0.044 Uiso 1 1 calc R . .
C99 C 0.47237(6) 0.85548(10) 0.35611(8) 0.0213(3) Uani 1 1 d . . .
H99A H 0.4803 0.9105 0.3818 0.026 Uiso 1 1 calc R . .
H99B H 0.4334 0.8463 0.3513 0.026 Uiso 1 1 calc R . .
C100 C 0.49028(8) 0.86761(12) 0.28825(9) 0.0327(4) Uani 1 1 d . . .
H10A H 0.4707 0.9171 0.2658 0.049 Uiso 1 1 calc R . .
H10B H 0.4831 0.8131 0.2628 0.049 Uiso 1 1 calc R . .
H10C H 0.5285 0.8804 0.2927 0.049 Uiso 1 1 calc R . .
C101 C 0.57148(6) 0.85533(10) 0.47234(8) 0.0211(3) Uani 1 1 d . . .
H10D H 0.5757 0.8477 0.5204 0.025 Uiso 1 1 calc R . .
H10E H 0.5512 0.9108 0.4619 0.025 Uiso 1 1 calc R . .
C102 C 0.62661(7) 0.86432(12) 0.44936(10) 0.0301(4) Uani 1 1 d . . .
H10F H 0.6452 0.9151 0.4712 0.045 Uiso 1 1 calc R . .
H10G H 0.6227 0.8735 0.4020 0.045 Uiso 1 1 calc R . .
H10H H 0.6471 0.8100 0.4602 0.045 Uiso 1 1 calc R . .
C103 C 0.68632(5) 0.60754(10) 0.60228(7) 0.0172(2) Uani 1 1 d . . .
H10I H 0.7038 0.5776 0.6419 0.021 Uiso 1 1 calc R . .
H10J H 0.6671 0.6601 0.6164 0.021 Uiso 1 1 calc R . .
C104 C 0.72887(6) 0.63813(11) 0.56015(8) 0.0242(3) Uani 1 1 d . . .
H10K H 0.7542 0.6774 0.5859 0.036 Uiso 1 1 calc R . .
H10L H 0.7119 0.6703 0.5219 0.036 Uiso 1 1 calc R . .
H10M H 0.7478 0.5863 0.5458 0.036 Uiso 1 1 calc R . .
C105 C 0.97730(18) 0.4997(12) 0.1164(2) 0.0645(15) Uani 0.50 1 d P B -2
H10N H 0.9959 0.4762 0.1554 0.077 Uiso 0.50 1 calc PR B -2
C106 C 0.9761(3) 0.5860(5) 0.1090(3) 0.072(2) Uani 0.50 1 d P B -2
H10O H 0.9954 0.6225 0.1412 0.086 Uiso 0.50 1 calc PR B -2
C107 C 0.9479(2) 0.6244(4) 0.0568(3) 0.0531(13) Uani 0.50 1 d P B -2
H107 H 0.9460 0.6872 0.0528 0.064 Uiso 0.50 1 calc PR B -2
C108 C 0.9218(2) 0.5699(4) 0.0089(3) 0.0457(11) Uani 0.50 1 d P B -2
H108 H 0.9023 0.5957 -0.0287 0.055 Uiso 0.50 1 calc PR B -2
C109 C 0.92391(18) 0.4778(3) 0.01528(19) 0.0345(9) Uani 0.50 1 d P B -2
H109 H 0.9056 0.4416 -0.0178 0.041 Uiso 0.50 1 calc PR B -2
C110 C 0.95221(15) 0.4386(3) 0.0691(2) 0.0343(8) Uani 0.50 1 d P B -2
C111 C 0.9540(2) 0.3361(4) 0.0756(3) 0.0513(13) Uani 0.50 1 d P B -2
H11A H 0.9758 0.3197 0.1163 0.077 Uiso 0.50 1 calc PR B -2
H11B H 0.9694 0.3106 0.0385 0.077 Uiso 0.50 1 calc PR B -2
H11C H 0.9178 0.3133 0.0763 0.077 Uiso 0.50 1 calc PR B -2
C112 C 0.71386(14) 0.0000 0.24696(19) 0.0435(9) Uani 0.41 1 d P C 1
H112 H 0.7516 0.0000 0.2535 0.052 Uiso 0.41 1 calc PR C 1
C113 C 0.68535(14) 0.0000 0.30133(19) 0.0388(8) Uani 0.41 1 d P C 1
H113 H 0.7037 0.0000 0.3443 0.047 Uiso 0.41 1 calc PR C 1
C114 C 0.63061(13) 0.0000 0.29190(16) 0.0323(6) Uani 0.41 1 d P C 1
H114 H 0.6110 0.0000 0.3284 0.039 Uiso 0.41 1 calc PR C 1
C115 C 0.60415(14) 0.0000 0.22892(17) 0.0335(7) Uani 0.41 1 d P C 1
H115 H 0.5664 0.0000 0.2224 0.040 Uiso 0.41 1 calc PR C 1
C116 C 0.63251(13) 0.0000 0.17552(18) 0.0356(7) Uani 0.41 1 d P C 1
H116 H 0.6140 0.0000 0.1326 0.043 Uiso 0.41 1 calc PR C 1
C117 C 0.68792(14) 0.0000 0.18412(16) 0.0409(8) Uani 0.41 1 d P C 1
C118 C 0.72016(14) 0.0000 0.12455(18) 0.0432(10) Uani 0.41 1 d P C 1
H11D H 0.6959 0.0000 0.0838 0.065 Uiso 0.41 1 d PR C 1
H11E H 0.7426 -0.0531 0.1263 0.065 Uiso 0.83 1 d PR C 1
C119 C 0.6268(6) 0.0000 0.2122(8) 0.020(2) Uiso 0.09 1 d P D 2
H119 H 0.5947 0.0000 0.2317 0.024 Uiso 0.09 1 calc PR D 2
C120 C 0.6250(6) 0.0000 0.1440(8) 0.025(3) Uiso 0.09 1 d P D 2
H120 H 0.5919 0.0000 0.1171 0.030 Uiso 0.09 1 calc PR D 2
C121 C 0.6713(5) 0.0000 0.1168(7) 0.022(2) Uiso 0.09 1 d P D 2
H121 H 0.6697 0.0000 0.0705 0.027 Uiso 0.09 1 calc PR D 2
C122 C 0.7198(5) 0.0000 0.1529(7) 0.017(2) Uiso 0.09 1 d P D 2
H122 H 0.7512 0.0000 0.1318 0.020 Uiso 0.09 1 calc PR D 2
C123 C 0.7234(6) 0.0000 0.2186(8) 0.024(3) Uiso 0.09 1 d P D 2
H123 H 0.7576 0.0000 0.2431 0.029 Uiso 0.09 1 calc PR D 2
C124 C 0.6772(5) 0.0000 0.2527(6) 0.018(2) Uiso 0.09 1 d P D 2
C125 C 0.6807(6) 0.0000 0.3313(8) 0.021(3) Uiso 0.09 1 d P D 2
H12A H 0.6444 0.0000 0.3434 0.032 Uiso 0.09 1 d PR D 2
H12B H 0.6995 -0.0531 0.3491 0.032 Uiso 0.17 1 d PR D 2
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_1
_geom_angle_site_symmetry_3
C10 C1 C6 117.8(9) . .
C10 C1 C2 118.4(8) . .
C6 C1 C2 119.1(10) . .
C13 C2 C1 116.2(6) . .
C13 C2 C3 117.4(4) . .
C1 C2 C3 120.7(6) . .
C16 C3 C2 118.8(4) . .
C16 C3 C4 117.3(4) . .
C2 C3 C4 119.3(4) . .
C19 C4 C5 117.5(7) . .
C19 C4 C3 118.8(8) . .
C5 C4 C3 118.4(4) . .
C4 C5 C6 122.3(4) . .
C4 C5 C22 118.2(4) . .
C6 C5 C22 113.4(5) . .
C7 C6 C1 117.9(7) . .
C7 C6 C5 116.0(4) . .
C1 C6 C5 120.0(7) . .
C8 C7 C6 122.6(6) . .
C6 C7 C24A 90.9(7) . .
C8 C7 C24 99.7(7) . .
C6 C7 C24 127.9(5) . .
C6 C7 C8A 86.7(13) . .
C8 C7 C24A 137.8(9) . .
C9 C8 C7 118.1(10) . .
C9 C8 C26 118.3(11) . .
C7 C8 C26 113.2(9) . .
C9A C8A C7 112(3) . .
C9A C8A C10 112(3) . .
C8 C9 C10 121.1(8) . .
C8 C9 C29 120.0(8) . .
C10 C9 C29 110.6(4) . .
C29 C9A C26 127(2) . .
C8A C9A C29 109(3) . .
C8A C9A C26 108(3) . .
C1 C10 C11 123.8(6) . .
C1 C10 C9 121.0(6) . .
C11 C10 C9 104.9(4) . .
C1 C10 C8A 88.0(15) . .
C12 C11 C10 117.6(5) . .
C12 C11 C30 120.4(4) . .
C10 C8A C7 129(2) . .
C10 C11 C30 110.3(4) . .
C11 C12 C13 121.6(5) . .
C11 C12 C33 118.5(5) . .
C13 C12 C33 108.3(4) . .
C12 C13 C2 122.3(5) . .
C12 C13 C14 106.3(6) . .
C2 C13 C14 122.0(5) . .
C15 C14 C13 117.2(7) . .
C15 C14 C34 119.9(8) . .
C13 C14 C34 112.2(8) . .
C14 C15 C16 123.0(6) . .
C14 C15 C37 119.0(5) . .
C16 C15 C37 108.2(4) . .
C3 C16 C15 120.5(4) . .
C3 C16 C17 122.0(4) . .
C15 C16 C17 107.0(4) . .
C18 C17 C38 121.3(4) . .
C18 C17 C16 119.5(4) . .
C38 C17 C16 108.8(4) . .
C17 C18 C41 118.1(6) . .
C17 C18 C19 119.4(7) . .
C41 C18 C19 111.4(8) . .
C4 C19 C18 121.8(12) . .
C4 C19 C20 122.5(10) . .
C18 C19 C20 106.1(11) . .
C21 C20 C19 120.5(8) . .
C21 C20 C42 119.7(7) . .
C19 C20 C42 107.4(9) . .
C20 C21 C22 118.1(5) . .
C20 C21 C45 120.0(5) . .
C22 C21 C45 112.2(4) . .
C23 C22 C21 98.9(5) . .
C23 C22 C5 127.6(5) . .
C24A C22 C5 94.3(7) . .
C21 C22 C5 122.8(4) . .
C24A C22 C21 134.4(7) . .
C24 C23 C22 118.1(8) . .
C24 C23 C46 113.8(8) . .
C22 C23 C46 118.6(7) . .
C24A C23A C25 115.6(14) . .
C24A C23A C46 109.9(13) . .
C46 C23A C25 123.2(8) . .
C23 C24 C7 115.2(7) . .
C23 C24 C25 117.6(8) . .
C7 C24 C25 117.1(6) . .
C23A C24A C22 116.8(15) . .
C23A C24A C7 107.7(15) . .
C22 C24A C7 124.8(11) . .
C48 C25 C26 119.8(5) . .
C48 C25 C24 127.7(5) . .
C26 C25 C24 101.2(5) . .
C48 C25 C23A 92.3(6) . .
C27 C26 C25 121.1(4) . .
C27 C26 C8 121.7(7) . .
C27 C26 C9A 86.1(14) . .
C25 C26 C8 107.4(7) . .
C26 C27 C50 117.0(4) . .
C26 C27 C28 119.5(6) . .
C50 C27 C28 118.2(7) . .
C29 C28 C27 117.1(7) . .
C29 C28 C53 118.6(4) . .
C27 C28 C53 119.0(6) . .
C28 C29 C30 121.6(5) . .
C28 C29 C9 121.9(4) . .
C28 C29 C9A 89.0(14) . .
C30 C29 C9 105.3(4) . .
C31 C30 C29 120.7(4) . .
C31 C30 C11 120.3(4) . .
C29 C30 C11 108.2(5) . .
C30 C31 C54 119.1(4) . .
C30 C31 C32 119.2(5) . .
C54 C31 C32 109.3(4) . .
C33 C32 C56 119.9(4) . .
C33 C32 C31 120.4(5) . .
C56 C32 C31 107.7(4) . .
C32 C33 C34 114.5(13) . .
C32 C33 C12 121.1(4) . .
C34 C33 C12 112.8(12) . .
C35 C34 C33 129.6(17) . .
C35 C34 C14 118.5(5) . .
C33 C34 C14 99.4(16) . .
C34 C35 C36 121.3(11) . .
C34 C35 C57 113.5(10) . .
C36 C35 C57 120.5(9) . .
C37 C36 C35 120.3(6) . .
C37 C36 C60 116.6(3) . .
C35 C36 C60 119.7(6) . .
C36 C37 C38 123.7(3) . .
C36 C37 C15 120.2(3) . .
C38 C37 C15 106.3(3) . .
C39 C38 C17 121.6(6) . .
C39 C38 C37 121.9(6) . .
C17 C38 C37 108.6(3) . .
C38 C39 C40 118.5(11) . .
C38 C39 C61 116.6(5) . .
C40 C39 C61 120.7(7) . .
C41 C40 C39 117.6(7) . .
C41 C40 C64 117.8(3) . .
C39 C40 C64 118.7(6) . .
C18 C41 C40 122.5(5) . .
C18 C41 C42 106.9(4) . .
C40 C41 C42 120.2(4) . .
C43 C42 C41 123.0(5) . .
C43 C42 C20 118.9(6) . .
C41 C42 C20 107.4(5) . .
C42 C43 C65 118.1(5) . .
C42 C43 C44 121.7(4) . .
C65 C43 C44 108.5(5) . .
C45 C44 C67 121.0(5) . .
C45 C44 C43 120.1(5) . .
C67 C44 C43 107.7(4) . .
C44 C45 C46 118.2(5) . .
C44 C45 C21 119.6(5) . .
C46 C45 C21 111.3(5) . .
C45 C46 C47 123.1(5) . .
C45 C46 C23 97.6(6) . .
C47 C46 C23A 92.7(7) . .
C47 C46 C23 128.0(6) . .
C46 C47 C48 115.2(6) . .
C46 C47 C68 117.7(9) . .
C48 C47 C68 120.0(10) . .
C49 C48 C25 118.1(5) . .
C49 C48 C47 119.7(5) . .
C25 C48 C47 115.8(6) . .
C48 C49 C50 122.8(4) . .
C48 C49 C70 120.9(4) . .
C50 C49 C70 107.6(4) . .
C51 C50 C27 121.3(4) . .
C51 C50 C49 109.4(4) . .
C27 C50 C49 120.4(4) . .
C52 C51 C50 123.7(6) . .
C52 C51 C71 120.7(6) . .
C50 C51 C71 106.8(4) . .
C51 C52 C53 117.2(9) . .
C51 C52 C74 119.6(8) . .
C53 C52 C74 120.1(8) . .
C54 C53 C52 118.4(6) . .
C54 C53 C28 116.6(4) . .
C52 C53 C28 119.5(6) . .
C53 C54 C31 123.3(4) . .
C53 C54 C55 120.4(4) . .
C31 C54 C55 106.9(4) . .
C75 C55 C56 121.2(6) . .
C75 C55 C54 122.3(6) . .
C56 C55 C54 108.5(4) . .
C57 C56 C55 120.5(5) . .
C57 C56 C32 121.8(5) . .
C55 C56 C32 107.3(4) . .
C58 C57 C56 115.6(6) . .
C58 C57 C35 118.8(6) . .
C56 C57 C35 119.1(7) . .
C57 C58 C76 122.6(4) . .
C57 C58 C59 121.1(4) . .
C76 C58 C59 108.4(3) . .
C60 C59 C78 121.1(3) . .
C60 C59 C58 120.9(4) . .
C78 C59 C58 108.1(4) . .
C59 C60 C36 117.6(4) . .
C59 C60 C61 119.1(3) . .
C36 C60 C61 119.0(4) . .
C62 C61 C39 117.5(4) . .
C62 C61 C60 116.9(4) . .
C39 C61 C60 120.8(3) . .
C61 C62 C79 122.1(7) . .
C61 C62 C63 120.7(5) . .
C79 C62 C63 107.0(7) . .
C64 C63 C81 121.2(4) . .
C64 C63 C62 122.0(5) . .
C81 C63 C62 108.7(4) . .
C63 C64 C65 117.0(13) . .
C63 C64 C40 119.0(3) . .
C65 C64 C40 117.9(13) . .
C66 C65 C43 108.0(10) . .
C66 C65 C64 120(2) . .
C43 C65 C64 122.5(15) . .
C65 C66 C82 122.5(12) . .
C65 C66 C67 107.8(13) . .
C82 C66 C67 121.8(4) . .
C68 C67 C44 122.2(13) . .
C68 C67 C66 121.3(12) . .
C44 C67 C66 107.8(3) . .
C67 C68 C47 118(2) . .
C67 C68 C69 118.3(16) . .
C47 C68 C69 119.2(5) . .
C70 C69 C83 117.3(5) . .
C70 C69 C68 117.9(6) . .
C83 C69 C68 120.3(5) . .
C69 C70 C71 122.3(5) . .
C69 C70 C49 121.7(5) . .
C71 C70 C49 106.4(4) . .
C72 C71 C70 120.2(8) . .
C72 C71 C51 119.8(7) . .
C70 C71 C51 108.9(4) . .
C71 C72 C84 120.9(9) . .
C71 C72 C73 121.4(8) . .
C84 C72 C73 108.0(6) . .
C74 C73 C86 122.0(4) . .
C74 C73 C72 119.7(5) . .
C86 C73 C72 107.8(5) . .
C73 C74 C75 116.9(6) . .
C73 C74 C52 118.3(6) . .
C75 C74 C52 119.2(7) . .
C55 C75 C76 115.7(8) . .
C55 C75 C74 118.7(8) . .
C76 C75 C74 119.4(9) . .
C58 C76 C75 121.3(5) . .
C58 C76 C77 107.7(3) . .
C75 C76 C77 121.1(6) . .
C86 C77 C76 119.1(4) . .
C86 C77 C78 120.5(4) . .
C76 C77 C78 108.2(3) . .
C79 C78 C59 121.9(7) . .
C79 C78 C77 118.6(6) . .
C59 C78 C77 107.1(3) . .
C78 C79 C62 118.9(11) . .
C78 C79 C80 120.1(9) . .
C62 C79 C80 108.5(10) . .
C85 C80 C81 119.8(9) . .
C85 C80 C79 121.9(9) . .
C81 C80 C79 107.9(9) . .
C82 C81 C63 121.1(4) . .
C82 C81 C80 120.6(6) . .
C63 C81 C80 107.5(6) . .
C81 C82 C66 115.5(4) . .
C81 C82 C83 120.1(5) . .
C66 C82 C83 118.5(4) . .
C84 C83 C69 119.3(5) . .
C84 C83 C82 116.1(5) . .
C69 C83 C82 119.3(5) . .
C83 C84 C85 122.6(4) . .
C83 C84 C72 119.3(5) . .
C85 C84 C72 107.9(5) . .
C80 C85 C84 120.6(6) . .
C80 C85 C86 118.3(6) . .
C84 C85 C86 108.1(4) . .
C77 C86 C73 120.8(4) . .
C77 C86 C85 120.5(4) . .
C73 C86 C85 107.8(4) . .
N1 Ni1 N3 178.15(7) . .
N1 Ni1 N2 89.95(3) . 6_565
N3 Ni1 N2 90.02(3) . 6_565
N1 Ni1 N2 89.95(3) . .
N3 Ni1 N2 90.02(3) . .
N2 Ni1 N2 178.08(7) 6_565 .
C88 N1 C88 104.21(15) 6_565 .
C88 N1 Ni1 127.87(8) 6_565 .
C88 N1 Ni1 127.87(8) . .
C93 N2 C90 104.14(11) . .
C93 N2 Ni1 127.78(9) . .
C90 N2 Ni1 128.06(9) . .
C95 N3 C95 104.02(15) . 6_565
C95 N3 Ni1 127.97(7) . .
C95 N3 Ni1 127.97(7) 6_565 .
C87 C87 C88 106.43(8) 6_565 .
C87 C87 C97 128.60(8) 6_565 .
C88 C87 C97 124.89(13) . .
C89 C88 N1 125.28(12) . .
C89 C88 C87 123.24(12) . .
N1 C88 C87 111.46(12) . .
C88 C89 C90 123.99(12) . .
C88 C89 H89 118.0 . .
C90 C89 H89 118.0 . .
C89 C90 N2 124.80(12) . .
C89 C90 C91 123.59(12) . .
N2 C90 C91 111.59(11) . .
C92 C91 C90 106.32(12) . .
C92 C91 C99 129.34(13) . .
C90 C91 C99 124.30(12) . .
C91 C92 C93 106.32(12) . .
C91 C92 C101 129.17(13) . .
C93 C92 C101 124.48(12) . .
N2 C93 C94 125.22(12) . .
N2 C93 C92 111.63(11) . .
C94 C93 C92 123.16(12) . .
C95 C94 C93 123.85(12) . .
C95 C94 H94 118.1 . .
C93 C94 H94 118.1 . .
C94 C95 N3 125.13(12) . .
C94 C95 C96 123.26(12) . .
N3 C95 C96 111.60(12) . .
C96 C96 C95 106.39(7) 6_565 .
C96 C96 C103 128.86(8) 6_565 .
C95 C96 C103 124.59(12) . .
C87 C97 C98 112.96(12) . .
C87 C97 H97A 109.0 . .
C98 C97 H97A 109.0 . .
C87 C97 H97B 109.0 . .
C98 C97 H97B 109.0 . .
H97A C97 H97B 107.8 . .
C97 C98 H98A 109.5 . .
C97 C98 H98B 109.5 . .
H98A C98 H98B 109.5 . .
C97 C98 H98C 109.5 . .
H98A C98 H98C 109.5 . .
H98B C98 H98C 109.5 . .
C91 C99 C100 112.92(13) . .
C91 C99 H99A 109.0 . .
C100 C99 H99A 109.0 . .
C91 C99 H99B 109.0 . .
C100 C99 H99B 109.0 . .
H99A C99 H99B 107.8 . .
C99 C100 H10A 109.5 . .
C99 C100 H10B 109.5 . .
H10A C100 H10B 109.5 . .
C99 C100 H10C 109.5 . .
H10A C100 H10C 109.5 . .
H10B C100 H10C 109.5 . .
C92 C101 C102 112.80(13) . .
C92 C101 H10D 109.0 . .
C102 C101 H10D 109.0 . .
C92 C101 H10E 109.0 . .
C102 C101 H10E 109.0 . .
H10D C101 H10E 107.8 . .
C101 C102 H10F 109.5 . .
C101 C102 H10G 109.5 . .
H10F C102 H10G 109.5 . .
C101 C102 H10H 109.5 . .
H10F C102 H10H 109.5 . .
H10G C102 H10H 109.5 . .
C96 C103 C104 111.88(11) . .
C96 C103 H10I 109.2 . .
C104 C103 H10I 109.2 . .
C96 C103 H10J 109.2 . .
C104 C103 H10J 109.2 . .
H10I C103 H10J 107.9 . .
C103 C104 H10K 109.5 . .
C103 C104 H10L 109.5 . .
H10K C104 H10L 109.5 . .
C103 C104 H10M 109.5 . .
H10K C104 H10M 109.5 . .
H10L C104 H10M 109.5 . .
C106 C105 C110 123.8(9) . .
C106 C105 H10N 118.1 . .
C110 C105 H10N 118.1 . .
C105 C106 C107 121.4(5) . .
C105 C106 H10O 119.3 . .
C107 C106 H10O 119.3 . .
C106 C107 C108 118.5(6) . .
C106 C107 H107 120.8 . .
C108 C107 H107 120.8 . .
C107 C108 C109 120.7(5) . .
C107 C108 H108 119.7 . .
C109 C108 H108 119.7 . .
C110 C109 C108 120.9(5) . .
C110 C109 H109 119.6 . .
C108 C109 H109 119.6 . .
C109 C110 C105 114.7(8) . .
C109 C110 C111 120.2(4) . .
C105 C110 C111 125.1(8) . .
C110 C111 H11A 109.5 . .
C110 C111 H11B 109.5 . .
H11A C111 H11B 109.5 . .
C110 C111 H11C 109.5 . .
H11A C111 H11C 109.5 . .
H11B C111 H11C 109.5 . .
C117 C112 C113 121.1(3) . .
C117 C112 H112 119.5 . .
C113 C112 H112 119.5 . .
C114 C113 C112 119.5(3) . .
C114 C113 H113 120.3 . .
C112 C113 H113 120.3 . .
C114 C113 H12B 107.0 . .
C112 C113 H12B 119.2 . .
C113 C114 C115 119.9(3) . .
C113 C114 H114 120.1 . .
C115 C114 H114 120.1 . .
C116 C115 C114 120.3(3) . .
C116 C115 H115 119.8 . .
C114 C115 H115 119.8 . .
C115 C116 C117 120.6(3) . .
C115 C116 H116 119.7 . .
C117 C116 H116 119.7 . .
C112 C117 C116 118.6(3) . .
C112 C117 C118 120.3(3) . .
C116 C117 C118 121.0(3) . .
C117 C118 H11D 110.0 . .
C117 C118 H11E 109.2 . .
H11D C118 H11E 109.5 . .
C120 C119 C124 120.2(14) . .
C120 C119 H119 119.9 . .
C124 C119 H119 119.9 . .
C121 C120 C119 119.2(14) . .
C121 C120 H120 120.4 . .
C119 C120 H120 120.4 . .
C122 C121 C120 122.9(14) . .
C122 C121 H121 118.6 . .
C120 C121 H121 118.6 . .
C123 C122 C121 120.0(13) . .
C123 C122 H11E 119.8 . .
C121 C122 H11E 102.1 . .
C123 C122 H122 120.0 . .
C121 C122 H122 120.0 . .
C122 C123 C124 122.1(13) . .
C122 C123 H123 118.9 . .
C124 C123 H123 118.9 . .
C123 C124 C119 115.7(13) . .
C123 C124 C125 122.8(11) . .
C119 C124 C125 121.5(12) . .
C124 C125 H12A 108.4 . .
C124 C125 H12B 110.0 . .
H12A C125 H12B 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C10 1.408(15) .
C1 C6 1.440(12) .
C1 C2 1.458(12) .
C2 C13 1.433(8) .
C2 C3 1.465(6) .
C3 C16 1.410(6) .
C3 C4 1.467(5) .
C4 C19 1.408(13) .
C4 C5 1.437(7) .
C5 C6 1.441(7) .
C5 C22 1.446(6) .
C6 C7 1.422(7) .
C7 C8 1.429(14) .
C7 C24A 1.56(2) .
C7 C24 1.431(9) .
C8 C9 1.350(13) .
C8 C26 1.482(16) .
C9 C10 1.436(8) .
C9 C29 1.480(8) .
C7 C8A 1.55(4) .
C8A C10 1.51(4) .
C8A C9A 1.346(18) .
C9A C29 1.53(5) .
C9A C26 1.59(4) .
C10 C11 1.418(6) .
C11 C12 1.365(6) .
C11 C30 1.466(7) .
C12 C13 1.409(7) .
C12 C33 1.472(10) .
C13 C14 1.465(11) .
C14 C15 1.353(9) .
C14 C34 1.53(3) .
C15 C16 1.431(6) .
C15 C37 1.461(6) .
C16 C17 1.438(6) .
C17 C18 1.383(7) .
C17 C38 1.413(5) .
C18 C41 1.419(6) .
C18 C19 1.429(16) .
C19 C20 1.44(2) .
C20 C21 1.369(12) .
C20 C42 1.490(9) .
C21 C22 1.418(6) .
C21 C45 1.464(7) .
C22 C23 1.406(12) .
C22 C24A 1.42(2) .
C23 C24 1.370(10) .
C23 C46 1.512(11) .
C24 C25 1.487(9) .
C23A C46 1.510(15) .
C23A C25 1.528(17) .
C23A C24A 1.354(13) .
C25 C48 1.411(7) .
C25 C26 1.456(8) .
C26 C27 1.403(10) .
C27 C50 1.421(7) .
C27 C28 1.464(6) .
C28 C29 1.400(8) .
C28 C53 1.489(10) .
C29 C30 1.411(7) .
C30 C31 1.379(6) .
C31 C54 1.410(7) .
C31 C32 1.448(6) .
C32 C33 1.360(8) .
C32 C56 1.441(6) .
C33 C34 1.468(7) .
C34 C35 1.33(3) .
C35 C36 1.433(10) .
C35 C57 1.450(12) .
C36 C37 1.383(6) .
C36 C60 1.474(5) .
C37 C38 1.445(5) .
C38 C39 1.400(11) .
C39 C40 1.459(7) .
C39 C61 1.461(16) .
C40 C41 1.422(5) .
C40 C64 1.461(5) .
C41 C42 1.434(7) .
C42 C43 1.351(6) .
C43 C65 1.42(3) .
C43 C44 1.438(7) .
C44 C45 1.375(8) .
C44 C67 1.411(6) .
C45 C46 1.403(7) .
C46 C47 1.422(9) .
C47 C48 1.449(8) .
C47 C68 1.46(3) .
C48 C49 1.365(8) .
C49 C50 1.423(6) .
C49 C70 1.471(6) .
C50 C51 1.419(6) .
C51 C52 1.382(12) .
C51 C71 1.451(8) .
C52 C53 1.478(12) .
C52 C74 1.467(12) .
C53 C54 1.403(6) .
C54 C55 1.463(6) .
C55 C75 1.398(13) .
C55 C56 1.435(6) .
C56 C57 1.430(6) .
C57 C58 1.380(8) .
C58 C76 1.403(5) .
C58 C59 1.461(5) .
C59 C60 1.398(6) .
C59 C78 1.408(6) .
C60 C61 1.491(5) .
C61 C62 1.407(7) .
C62 C79 1.442(15) .
C62 C63 1.448(6) .
C63 C64 1.386(5) .
C63 C81 1.443(6) .
C64 C65 1.437(15) .
C65 C66 1.413(18) .
C66 C82 1.415(6) .
C66 C67 1.456(5) .
C67 C68 1.403(8) .
C68 C69 1.48(3) .
C69 C70 1.383(6) .
C69 C83 1.467(7) .
C70 C71 1.423(7) .
C71 C72 1.338(9) .
C72 C84 1.440(10) .
C72 C73 1.452(9) .
C73 C74 1.406(6) .
C73 C86 1.438(6) .
C74 C75 1.463(12) .
C75 C76 1.419(12) .
C76 C77 1.438(5) .
C77 C86 1.368(6) .
C77 C78 1.459(6) .
C78 C79 1.365(13) .
C79 C80 1.45(2) .
C80 C85 1.354(11) .
C80 C81 1.444(8) .
C81 C82 1.414(6) .
C82 C83 1.470(7) .
C83 C84 1.411(7) .
C84 C85 1.438(6) .
C85 C86 1.452(7) .
Ni1 N1 1.9538(16) .
Ni1 N3 1.9544(16) .
Ni1 N2 1.9608(11) 6_565
Ni1 N2 1.9608(11) .
N1 C88 1.3799(16) 6_565
N1 C88 1.3799(16) .
N2 C93 1.3765(17) .
N2 C90 1.3794(16) .
N3 C95 1.3800(15) .
N3 C95 1.3800(15) 6_565
C87 C87 1.361(3) 6_565
C87 C88 1.4450(18) .
C87 C97 1.4956(19) .
C88 C89 1.3735(19) .
C89 C90 1.3765(18) .
C89 H89 0.9500 .
C90 C91 1.4456(19) .
C91 C92 1.3610(19) .
C91 C99 1.4974(19) .
C92 C93 1.4468(19) .
C92 C101 1.500(2) .
C93 C94 1.3774(18) .
C94 C95 1.3738(18) .
C94 H94 0.9500 .
C95 C96 1.4455(18) .
C96 C96 1.359(3) 6_565
C96 C103 1.4974(18) .
C97 C98 1.527(2) .
C97 H97A 0.9900 .
C97 H97B 0.9900 .
C98 H98A 0.9800 .
C98 H98B 0.9800 .
C98 H98C 0.9800 .
C99 C100 1.532(2) .
C99 H99A 0.9900 .
C99 H99B 0.9900 .
C100 H10A 0.9800 .
C100 H10B 0.9800 .
C100 H10C 0.9800 .
C101 C102 1.533(2) .
C101 H10D 0.9900 .
C101 H10E 0.9900 .
C102 H10F 0.9800 .
C102 H10G 0.9800 .
C102 H10H 0.9800 .
C103 C104 1.533(2) .
C103 H10I 0.9900 .
C103 H10J 0.9900 .
C104 H10K 0.9800 .
C104 H10L 0.9800 .
C104 H10M 0.9800 .
C105 C106 1.31(2) .
C105 C110 1.433(11) .
C105 H10N 0.9500 .
C106 C107 1.348(9) .
C106 H10O 0.9500 .
C107 C108 1.390(8) .
C107 H107 0.9500 .
C108 C109 1.393(8) .
C108 H108 0.9500 .
C109 C110 1.380(5) .
C109 H109 0.9500 .
C110 C111 1.548(7) .
C111 H11A 0.9800 .
C111 H11B 0.9800 .
C111 H11C 0.9800 .
C112 C117 1.381(5) .
C112 C113 1.404(6) .
C112 H112 0.9500 .
C113 C114 1.377(5) .
C113 H113 0.9500 .
C114 C115 1.388(5) .
C114 H114 0.9500 .
C115 C116 1.384(5) .
C115 H115 0.9500 .
C116 C117 1.394(5) .
C116 H116 0.9500 .
C117 C118 1.554(5) .
C118 H11D 0.9799 .
C118 H11E 0.9800 .
C119 C120 1.40(2) .
C119 C124 1.439(18) .
C119 H119 0.9500 .
C120 C121 1.359(19) .
C120 H120 0.9500 .
C121 C122 1.358(18) .
C121 H11D 0.9742 .
C121 H121 0.9500 .
C122 C123 1.35(2) .
C122 H122 0.9500 .
C123 C124 1.435(19) .
C123 H123 0.9500 .
C124 C125 1.61(2) .
C125 H12A 0.9800 .
C125 H12B 0.9799 .
