#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:45:54 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179763 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/59/7005995.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_7005995
loop_
_publ_author_name
'Tang, Guangrong'
'Jin, Guo-Xin'
_publ_section_title
;
 Polymerization of methyl methacrylate catalyzed by nickel complexes
 with hydroxyindanone-imine ligands.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3840
_journal_page_last               3846
_journal_paper_doi               10.1039/b708048d
_journal_year                    2007
_chemical_formula_sum            'C102 H96 N6 Ni3 O6'
_chemical_formula_weight         1677.98
_chemical_name_systematic
;
?
;
_space_group_IT_number           152
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 31 2"'
_symmetry_space_group_name_H-M   'P 31 2 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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   22.826(4)
_cell_length_b                   22.826(4)
_cell_length_c                   17.511(4)
_cell_measurement_reflns_used    936
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.508
_cell_measurement_theta_min      2.366
_cell_volume                     7901(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_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  0.1222
_diffrn_reflns_av_sigmaI/netI    0.1606
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            33593
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.03
_diffrn_standards_decay_%        5.81
_exptl_absorpt_coefficient_mu    0.579
_exptl_absorpt_correction_T_max  0.8454
_exptl_absorpt_correction_T_min  0.8014
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.058
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2646
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.617
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.184
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.818
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     534
_refine_ls_number_reflns         9289
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.818
_refine_ls_R_factor_all          0.1228
_refine_ls_R_factor_gt           0.0522
_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)+(0.0547P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1074
_refine_ls_wR_factor_ref         0.1370
_reflns_number_gt                4391
_reflns_number_total             9289
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b708048d.txt
_cod_data_source_block           f60609e
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        7901(2)
_cod_original_sg_symbol_H-M      P3(1)21
_cod_database_code               7005995
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'y, x, -z'
'x-y, -y, -z+2/3'
'-x, -x+y, -z+1/3'
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 1.0000 0.46070(5) 1.1667 0.0498(3) Uani 1 2 d S . .
Ni2 Ni 0.93677(4) 0.43387(4) 1.02207(4) 0.0530(2) Uani 1 1 d . . .
O1 O 0.90120(19) 0.4204(2) 1.13226(19) 0.0508(11) Uani 1 1 d . . .
O2 O 1.01135(18) 0.5200(2) 1.0734(2) 0.0511(11) Uani 1 1 d . . .
O3 O 0.9934(2) 0.3986(2) 1.0767(2) 0.0559(12) Uani 1 1 d . . .
N1 N 0.8594(3) 0.3348(3) 0.9935(3) 0.0584(15) Uani 1 1 d . . .
N2 N 0.8868(3) 0.4878(3) 0.9908(3) 0.0548(14) Uani 1 1 d . . .
N3 N 0.9940(3) 0.4528(3) 0.9213(3) 0.0642(15) Uani 1 1 d . . .
C1 C 0.8486(3) 0.3668(3) 1.1627(4) 0.0496(17) Uani 1 1 d . . .
C2 C 0.8317(3) 0.3651(3) 1.2396(3) 0.0459(16) Uani 1 1 d . . .
H2 H 0.8571 0.4031 1.2697 0.055 Uiso 1 1 calc R . .
C3 C 0.7800(4) 0.3102(4) 1.2712(4) 0.0603(18) Uani 1 1 d . . .
H3 H 0.7715 0.3113 1.3230 0.072 Uiso 1 1 calc R . .
C4 C 0.7378(4) 0.2509(4) 1.2299(4) 0.0611(19) Uani 1 1 d . . .
C5 C 0.7521(3) 0.2505(4) 1.1538(4) 0.0585(18) Uani 1 1 d . . .
C6 C 0.8074(3) 0.3086(3) 1.1200(4) 0.0526(17) Uani 1 1 d . . .
C7 C 0.8149(3) 0.2938(3) 1.0413(4) 0.0591(19) Uani 1 1 d . . .
C8 C 0.7632(4) 0.2206(4) 1.0259(5) 0.100(3) Uani 1 1 d . . .
H8A H 0.7855 0.1945 1.0165 0.120 Uiso 1 1 calc R . .
H8B H 0.7360 0.2169 0.9816 0.120 Uiso 1 1 calc R . .
C9 C 0.7189(4) 0.1949(4) 1.0979(4) 0.072(2) Uani 1 1 d . . .
H9 H 0.7156 0.1530 1.1170 0.087 Uiso 1 1 calc R . .
C10 C 0.6794(4) 0.1897(4) 1.2682(4) 0.085(2) Uani 1 1 d . . .
H10A H 0.6380 0.1899 1.2588 0.128 Uiso 1 1 calc R . .
H10B H 0.6874 0.1916 1.3222 0.128 Uiso 1 1 calc R . .
H10C H 0.6760 0.1491 1.2477 0.128 Uiso 1 1 calc R . .
C11 C 0.6529(6) 0.1853(5) 1.0778(6) 0.159(5) Uani 1 1 d . . .
H11A H 0.6219 0.1634 1.1191 0.239 Uiso 1 1 calc R . .
H11B H 0.6365 0.1578 1.0328 0.239 Uiso 1 1 calc R . .
H11C H 0.6568 0.2285 1.0682 0.239 Uiso 1 1 calc R . .
C12 C 0.8569(4) 0.3063(4) 0.9193(4) 0.072(2) Uani 1 1 d . . .
C13 C 0.8126(4) 0.3031(4) 0.8654(5) 0.088(3) Uani 1 1 d . . .
H13 H 0.7833 0.3191 0.8766 0.106 Uiso 1 1 calc R . .
C14 C 0.8106(5) 0.2754(5) 0.7924(5) 0.113(3) Uani 1 1 d . . .
H14 H 0.7796 0.2718 0.7557 0.136 Uiso 1 1 calc R . .
C15 C 0.8554(5) 0.2545(5) 0.7780(5) 0.121(4) Uani 1 1 d . . .
H15 H 0.8554 0.2373 0.7298 0.145 Uiso 1 1 calc R . .
C16 C 0.8993(5) 0.2572(5) 0.8293(6) 0.116(3) Uani 1 1 d . . .
H16 H 0.9290 0.2417 0.8175 0.140 Uiso 1 1 calc R . .
C17 C 0.9003(4) 0.2844(4) 0.9029(4) 0.088(3) Uani 1 1 d . . .
H17 H 0.9310 0.2869 0.9397 0.106 Uiso 1 1 calc R . .
C18 C 1.0202(3) 0.5809(4) 1.0734(3) 0.0492(17) Uani 1 1 d . . .
C19 C 1.0774(3) 0.6350(4) 1.1091(3) 0.0588(18) Uani 1 1 d . . .
H19 H 1.1088 0.6269 1.1338 0.071 Uiso 1 1 calc R . .
C20 C 1.0868(4) 0.6995(4) 1.1071(4) 0.066(2) Uani 1 1 d . . .
H20 H 1.1248 0.7338 1.1312 0.079 Uiso 1 1 calc R . .
C21 C 1.0434(4) 0.7162(4) 1.0718(4) 0.076(2) Uani 1 1 d . . .
C22 C 0.9876(4) 0.6638(5) 1.0378(4) 0.075(2) Uani 1 1 d . . .
C23 C 0.9758(3) 0.5965(4) 1.0374(3) 0.0556(17) Uani 1 1 d . . .
C24 C 0.9118(4) 0.5509(4) 1.0017(4) 0.0615(19) Uani 1 1 d . . .
C25 C 0.8785(4) 0.5914(4) 0.9814(4) 0.089(2) Uani 1 1 d . . .
H25A H 0.8371 0.5754 1.0106 0.107 Uiso 1 1 calc R . .
H25B H 0.8670 0.5861 0.9276 0.107 Uiso 1 1 calc R . .
C26 C 0.9284(4) 0.6675(4) 0.9999(5) 0.102(3) Uani 1 1 d . . .
H26 H 0.9076 0.6835 1.0373 0.122 Uiso 1 1 calc R . .
C27 C 1.0588(5) 0.7896(4) 1.0730(5) 0.136(4) Uani 1 1 d . . .
H27A H 1.0842 0.8127 1.0283 0.205 Uiso 1 1 calc R . .
H27B H 1.0847 0.8118 1.1178 0.205 Uiso 1 1 calc R . .
H27C H 1.0172 0.7904 1.0737 0.205 Uiso 1 1 calc R . .
C28 C 0.9501(6) 0.7129(6) 0.9314(7) 0.206(7) Uani 1 1 d . . .
H28A H 0.9890 0.7556 0.9441 0.308 Uiso 1 1 calc R . .
H28B H 0.9138 0.7200 0.9155 0.308 Uiso 1 1 calc R . .
H28C H 0.9613 0.6922 0.8905 0.308 Uiso 1 1 calc R . .
C29 C 0.8208(3) 0.4523(4) 0.9573(4) 0.0613(19) Uani 1 1 d . . .
C30 C 0.8133(4) 0.4583(4) 0.8796(4) 0.080(2) Uani 1 1 d . . .
H30 H 0.8503 0.4870 0.8496 0.096 Uiso 1 1 calc R . .
C31 C 0.7490(5) 0.4204(5) 0.8474(4) 0.097(3) Uani 1 1 d . . .
H31 H 0.7432 0.4235 0.7952 0.117 Uiso 1 1 calc R . .
C32 C 0.6952(4) 0.3793(5) 0.8911(6) 0.104(3) Uani 1 1 d . . .
H32 H 0.6524 0.3552 0.8694 0.125 Uiso 1 1 calc R . .
C33 C 0.7039(4) 0.3730(4) 0.9691(5) 0.095(3) Uani 1 1 d . . .
H33 H 0.6669 0.3437 0.9988 0.114 Uiso 1 1 calc R . .
C34 C 0.7654(4) 0.4093(4) 1.0018(4) 0.068(2) Uani 1 1 d . . .
H34 H 0.7707 0.4054 1.0538 0.081 Uiso 1 1 calc R . .
C35 C 1.0406(4) 0.3890(3) 1.0461(4) 0.063(2) Uani 1 1 d . . .
C36 C 1.0740(4) 0.3624(4) 1.0887(4) 0.076(2) Uani 1 1 d . . .
H36 H 1.0622 0.3501 1.1394 0.092 Uiso 1 1 calc R . .
C37 C 1.1257(4) 0.3543(4) 1.0546(6) 0.093(3) Uani 1 1 d . . .
H37 H 1.1495 0.3399 1.0851 0.112 Uiso 1 1 calc R . .
C38 C 1.1424(4) 0.3665(4) 0.9796(6) 0.089(3) Uani 1 1 d . . .
C39 C 1.1128(4) 0.3936(4) 0.9380(5) 0.078(2) Uani 1 1 d . . .
C40 C 1.0620(4) 0.4044(4) 0.9689(4) 0.069(2) Uani 1 1 d . . .
C41 C 1.0409(4) 0.4372(4) 0.9129(4) 0.074(2) Uani 1 1 d . . .
C42 C 1.0851(5) 0.4504(5) 0.8439(4) 0.117(3) Uani 1 1 d . . .
H42A H 1.1134 0.4987 0.8358 0.140 Uiso 1 1 calc R . .
H42B H 1.0574 0.4308 0.7988 0.140 Uiso 1 1 calc R . .
C43 C 1.1288(5) 0.4187(5) 0.8580(5) 0.102(3) Uani 1 1 d . . .
H43 H 1.1768 0.4525 0.8528 0.122 Uiso 1 1 calc R . .
C44 C 1.1954(5) 0.3525(5) 0.9504(6) 0.155(4) Uani 1 1 d . . .
H44A H 1.1744 0.3105 0.9229 0.232 Uiso 1 1 calc R . .
H44B H 1.2207 0.3496 0.9926 0.232 Uiso 1 1 calc R . .
H44C H 1.2253 0.3885 0.9170 0.232 Uiso 1 1 calc R . .
C45 C 1.1099(6) 0.3671(7) 0.8042(6) 0.187(5) Uani 1 1 d . . .
H45A H 1.1208 0.3343 0.8232 0.281 Uiso 1 1 calc R . .
H45B H 1.1337 0.3859 0.7573 0.281 Uiso 1 1 calc R . .
H45C H 1.0621 0.3458 0.7952 0.281 Uiso 1 1 calc R . .
C46 C 0.9836(3) 0.4880(5) 0.8583(4) 0.072(2) Uani 1 1 d . . .
C47 C 0.9468(4) 0.4521(5) 0.7954(5) 0.098(3) Uani 1 1 d . . .
H47 H 0.9308 0.4058 0.7932 0.117 Uiso 1 1 calc R . .
C48 C 0.9333(5) 0.4823(7) 0.7368(6) 0.111(4) Uani 1 1 d . . .
H48 H 0.9096 0.4579 0.6939 0.133 Uiso 1 1 calc R . .
C49 C 0.9550(6) 0.5478(8) 0.7428(7) 0.123(5) Uani 1 1 d . . .
H49 H 0.9449 0.5696 0.7045 0.147 Uiso 1 1 calc R . .
C50 C 0.9918(5) 0.5835(6) 0.8042(6) 0.110(3) Uani 1 1 d . . .
H50 H 1.0074 0.6297 0.8061 0.132 Uiso 1 1 calc R . .
C51 C 1.0064(4) 0.5546(5) 0.8624(4) 0.076(2) Uani 1 1 d . . .
H51 H 1.0314 0.5799 0.9042 0.092 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'
O O 0.0106 0.0060 '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
_geom_angle_publ_flag
O2 Ni1 O2 106.9(2) 6_767 . ?
O2 Ni1 O1 79.07(15) 6_767 6_767 ?
O2 Ni1 O1 93.97(15) . 6_767 ?
O2 Ni1 O1 93.97(15) 6_767 . ?
O2 Ni1 O1 79.07(15) . . ?
O1 Ni1 O1 168.4(3) 6_767 . ?
O2 Ni1 O3 77.76(16) 6_767 6_767 ?
O2 Ni1 O3 169.48(16) . 6_767 ?
O1 Ni1 O3 77.45(16) 6_767 6_767 ?
O1 Ni1 O3 110.36(17) . 6_767 ?
O2 Ni1 O3 169.48(16) 6_767 . ?
O2 Ni1 O3 77.76(16) . . ?
O1 Ni1 O3 110.36(17) 6_767 . ?
O1 Ni1 O3 77.45(16) . . ?
O3 Ni1 O3 99.3(2) 6_767 . ?
O2 Ni1 Ni2 46.56(11) 6_767 6_767 ?
O2 Ni1 Ni2 129.91(12) . 6_767 ?
O1 Ni1 Ni2 46.59(10) 6_767 6_767 ?
O1 Ni1 Ni2 132.80(10) . 6_767 ?
O3 Ni1 Ni2 46.88(12) 6_767 6_767 ?
O3 Ni1 Ni2 137.18(12) . 6_767 ?
O2 Ni1 Ni2 129.91(12) 6_767 . ?
O2 Ni1 Ni2 46.56(11) . . ?
O1 Ni1 Ni2 132.80(10) 6_767 . ?
O1 Ni1 Ni2 46.59(10) . . ?
O3 Ni1 Ni2 137.18(12) 6_767 . ?
O3 Ni1 Ni2 46.88(11) . . ?
Ni2 Ni1 Ni2 175.57(6) 6_767 . ?
O2 Ni2 O1 78.99(15) . . ?
O2 Ni2 O3 77.88(16) . . ?
O1 Ni2 O3 77.58(16) . . ?
O2 Ni2 N3 92.15(18) . . ?
O1 Ni2 N3 166.96(19) . . ?
O3 Ni2 N3 91.3(2) . . ?
O2 Ni2 N1 166.87(19) . . ?
O1 Ni2 N1 90.34(19) . . ?
O3 Ni2 N1 92.46(19) . . ?
N3 Ni2 N1 97.0(2) . . ?
O2 Ni2 N2 89.2(2) . . ?
O1 Ni2 N2 92.44(17) . . ?
O3 Ni2 N2 164.94(19) . . ?
N3 Ni2 N2 97.0(2) . . ?
N1 Ni2 N2 98.9(2) . . ?
O2 Ni2 Ni1 46.50(11) . . ?
O1 Ni2 Ni1 46.54(10) . . ?
O3 Ni2 Ni1 47.09(11) . . ?
N3 Ni2 Ni1 120.56(15) . . ?
N1 Ni2 Ni1 120.38(16) . . ?
N2 Ni2 Ni1 117.98(15) . . ?
C1 O1 Ni1 125.5(4) . . ?
C1 O1 Ni2 128.6(4) . . ?
Ni1 O1 Ni2 86.86(14) . . ?
C18 O2 Ni1 127.2(4) . . ?
C18 O2 Ni2 129.3(4) . . ?
Ni1 O2 Ni2 86.94(16) . . ?
C35 O3 Ni2 126.9(4) . . ?
C35 O3 Ni1 129.6(4) . . ?
Ni2 O3 Ni1 86.03(17) . . ?
C7 N1 C12 114.9(6) . . ?
C7 N1 Ni2 123.7(5) . . ?
C12 N1 Ni2 121.2(4) . . ?
C24 N2 C29 117.0(6) . . ?
C24 N2 Ni2 123.3(5) . . ?
C29 N2 Ni2 119.6(5) . . ?
C41 N3 C46 116.9(6) . . ?
C41 N3 Ni2 123.5(5) . . ?
C46 N3 Ni2 119.5(5) . . ?
O1 C1 C2 121.7(6) . . ?
O1 C1 C6 122.0(6) . . ?
C2 C1 C6 116.3(6) . . ?
C3 C2 C1 121.9(6) . . ?
C2 C3 C4 123.1(6) . . ?
C5 C4 C3 117.1(6) . . ?
C5 C4 C10 121.5(7) . . ?
C3 C4 C10 121.4(6) . . ?
C4 C5 C6 119.9(7) . . ?
C4 C5 C9 128.9(7) . . ?
C6 C5 C9 111.1(6) . . ?
C1 C6 C5 121.7(6) . . ?
C1 C6 C7 128.8(6) . . ?
C5 C6 C7 109.4(6) . . ?
N1 C7 C6 126.4(6) . . ?
N1 C7 C8 125.6(6) . . ?
C6 C7 C8 108.0(6) . . ?
C7 C8 C9 106.0(6) . . ?
C11 C9 C5 109.7(7) . . ?
C11 C9 C8 107.1(7) . . ?
C5 C9 C8 105.0(6) . . ?
C17 C12 C13 119.9(7) . . ?
C17 C12 N1 119.3(7) . . ?
C13 C12 N1 120.7(8) . . ?
C12 C13 C14 120.5(9) . . ?
C15 C14 C13 117.7(9) . . ?
C16 C15 C14 123.0(10) . . ?
C15 C16 C17 118.8(10) . . ?
C12 C17 C16 119.9(9) . . ?
O2 C18 C23 122.2(6) . . ?
O2 C18 C19 120.9(6) . . ?
C23 C18 C19 116.9(7) . . ?
C20 C19 C18 120.1(7) . . ?
C21 C20 C19 124.0(7) . . ?
C22 C21 C20 115.9(7) . . ?
C22 C21 C27 124.4(8) . . ?
C20 C21 C27 119.6(8) . . ?
C21 C22 C23 122.4(7) . . ?
C21 C22 C26 126.5(8) . . ?
C23 C22 C26 111.0(7) . . ?
C18 C23 C22 120.6(7) . . ?
C18 C23 C24 128.2(7) . . ?
C22 C23 C24 111.1(7) . . ?
N2 C24 C23 127.1(7) . . ?
N2 C24 C25 125.5(7) . . ?
C23 C24 C25 107.4(7) . . ?
C24 C25 C26 108.8(6) . . ?
C28 C26 C22 112.7(8) . . ?
C28 C26 C25 114.1(8) . . ?
C22 C26 C25 101.5(7) . . ?
C30 C29 C34 120.5(7) . . ?
C30 C29 N2 119.5(6) . . ?
C34 C29 N2 120.0(6) . . ?
C29 C30 C31 118.6(7) . . ?
C32 C31 C30 120.6(7) . . ?
C31 C32 C33 120.0(8) . . ?
C34 C33 C32 120.5(8) . . ?
C33 C34 C29 119.7(7) . . ?
O3 C35 C36 121.6(7) . . ?
O3 C35 C40 123.6(7) . . ?
C36 C35 C40 114.8(7) . . ?
C35 C36 C37 120.1(8) . . ?
C38 C37 C36 123.2(8) . . ?
C39 C38 C37 117.9(8) . . ?
C39 C38 C44 124.4(9) . . ?
C37 C38 C44 117.5(10) . . ?
C38 C39 C40 121.5(8) . . ?
C38 C39 C43 127.5(8) . . ?
C40 C39 C43 111.0(8) . . ?
C39 C40 C35 122.2(8) . . ?
C39 C40 C41 110.2(7) . . ?
C35 C40 C41 127.5(7) . . ?
N3 C41 C40 126.6(6) . . ?
N3 C41 C42 126.9(8) . . ?
C40 C41 C42 106.5(7) . . ?
C41 C42 C43 107.9(7) . . ?
C45 C43 C39 113.4(10) . . ?
C45 C43 C42 107.0(9) . . ?
C39 C43 C42 104.2(7) . . ?
C51 C46 C47 119.5(8) . . ?
C51 C46 N3 120.6(7) . . ?
C47 C46 N3 119.8(9) . . ?
C48 C47 C46 121.9(10) . . ?
C49 C48 C47 117.6(11) . . ?
C48 C49 C50 120.7(12) . . ?
C51 C50 C49 122.5(12) . . ?
C46 C51 C50 117.8(9) . . ?
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 O2 2.053(4) 6_767 ?
Ni1 O2 2.053(4) . ?
Ni1 O1 2.054(4) 6_767 ?
Ni1 O1 2.054(4) . ?
Ni1 O3 2.075(4) 6_767 ?
Ni1 O3 2.075(4) . ?
Ni1 Ni2 2.8257(9) 6_767 ?
Ni1 Ni2 2.8258(9) . ?
Ni2 O2 2.055(4) . ?
Ni2 O1 2.056(4) . ?
Ni2 O3 2.068(4) . ?
Ni2 N3 2.108(5) . ?
Ni2 N1 2.119(5) . ?
Ni2 N2 2.127(5) . ?
O1 C1 1.324(7) . ?
O2 C18 1.303(7) . ?
O3 C35 1.316(7) . ?
N1 C7 1.288(7) . ?
N1 C12 1.441(8) . ?
N2 C24 1.270(8) . ?
N2 C29 1.432(8) . ?
N3 C41 1.295(9) . ?
N3 C46 1.452(9) . ?
C1 C2 1.395(7) . ?
C1 C6 1.400(8) . ?
C2 C3 1.339(8) . ?
C3 C4 1.406(9) . ?
C4 C5 1.375(8) . ?
C4 C10 1.521(9) . ?
C5 C6 1.423(8) . ?
C5 C9 1.476(9) . ?
C6 C7 1.449(8) . ?
C7 C8 1.512(9) . ?
C8 C9 1.538(9) . ?
C9 C11 1.452(13) . ?
C12 C17 1.346(10) . ?
C12 C13 1.357(10) . ?
C13 C14 1.416(10) . ?
C14 C15 1.352(12) . ?
C15 C16 1.323(12) . ?
C16 C17 1.426(10) . ?
C18 C23 1.384(8) . ?
C18 C19 1.417(8) . ?
C19 C20 1.378(9) . ?
C20 C21 1.374(9) . ?
C21 C22 1.372(10) . ?
C21 C27 1.531(10) . ?
C22 C23 1.420(9) . ?
C22 C26 1.546(10) . ?
C23 C24 1.444(9) . ?
C24 C25 1.504(9) . ?
C25 C26 1.563(10) . ?
C26 C28 1.499(11) . ?
C29 C30 1.386(8) . ?
C29 C34 1.387(8) . ?
C30 C31 1.397(10) . ?
C31 C32 1.350(10) . ?
C32 C33 1.397(9) . ?
C33 C34 1.351(9) . ?
C35 C36 1.403(9) . ?
C35 C40 1.421(9) . ?
C36 C37 1.415(10) . ?
C37 C38 1.357(10) . ?
C38 C39 1.335(10) . ?
C38 C44 1.488(11) . ?
C39 C40 1.410(9) . ?
C39 C43 1.489(10) . ?
C40 C41 1.454(10) . ?
C41 C42 1.505(9) . ?
C42 C43 1.517(12) . ?
C43 C45 1.396(12) . ?
C46 C51 1.339(10) . ?
C46 C47 1.380(10) . ?
C47 C48 1.356(11) . ?
C48 C49 1.323(13) . ?
C49 C50 1.357(13) . ?
C50 C51 1.344(10) . ?
