#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:03:07 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180370 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/39/7203924.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_7203924
loop_
_publ_author_name
'Pulkkinen, Juha T.'
'Laatikainen, Reino'
'Ahlgrén, Markku J.'
'Peräkylä, Mikael'
'Vepsäläinen, Jouko J.'
_publ_section_title
;
 Conformational flexibility and role of aromatic--aromatic interactions
 in the crystal packing of the coordination compounds of some novel
 quadridentate Schiff bases
;
_journal_issue                   4
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 2'
_journal_page_first              777
_journal_paper_doi               10.1039/a908101a
_journal_year                    2000
_chemical_formula_sum            'C52 H42 N2 Ni O2'
_chemical_formula_weight         785.59
_chemical_name_systematic
;
N,N'-Ethylenebis[1,5-di-(1-naphthyl)-2,5-pentanedioneiminato]-nickel(II)
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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            18
_cell_length_a                   40.3445(8)
_cell_length_b                   40.3445(8)
_cell_length_c                   13.9251(8)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.99
_cell_measurement_theta_min      2.56
_cell_volume                     19629.0(13)
_computing_cell_refinement       'Denzo, Scalepack'
_computing_data_collection       'KCD, Nonius'
_computing_data_reduction        'Denzo, Scalepack'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.332
_diffrn_measured_fraction_theta_max 0.332
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       omega
_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  0.0954
_diffrn_reflns_av_sigmaI/netI    0.1423
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15314
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.56
_exptl_absorpt_coefficient_mu    0.486
_exptl_crystal_colour            'red brown'
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             7416
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.408
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       0.00009(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     515
_refine_ls_number_reflns         7660
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.1560
_refine_ls_R_factor_gt           0.0617
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0500P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1119
_refine_ls_wR_factor_ref         0.1293
_reflns_number_gt                3831
_reflns_number_total             7660
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            a908101a.txt
_cod_data_source_block           Structure_7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7203924
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni Ni 0.401843(12) -0.030240(12) 0.45576(3) 0.0472(2) Uani 1 d . . .
O1 O 0.36668(7) -0.01616(6) 0.41875(18) 0.0581(7) Uani 1 d . . .
O2 O 0.40850(7) 0.00048(6) 0.56090(17) 0.0570(7) Uani 1 d . . .
N1 N 0.39463(8) -0.06004(7) 0.3475(2) 0.0474(7) Uani 1 d . . .
N2 N 0.43786(7) -0.04326(7) 0.4960(2) 0.0449(7) Uani 1 d . . .
C1 C 0.42444(10) -0.07044(10) 0.3375(2) 0.0536(10) Uani 1 d . . .
H4A H 0.4460 -0.0508 0.3019 0.064 Uiso 1 calc R . .
H4B H 0.4145 -0.0945 0.3031 0.064 Uiso 1 calc R . .
C2 C 0.43663(10) -0.07420(10) 0.4363(2) 0.0553(10) Uani 1 d . . .
H5A H 0.4186 -0.0990 0.4631 0.066 Uiso 1 calc R . .
H5B H 0.4617 -0.0720 0.4342 0.066 Uiso 1 calc R . .
C3 C 0.36821(10) -0.06949(9) 0.2813(3) 0.0485(9) Uani 1 d . . .
C4 C 0.34137(10) -0.05624(10) 0.2838(3) 0.0530(10) Uani 1 d . . .
H4 H 0.3217 -0.0660 0.2388 0.064 Uiso 1 calc R . .
C5 C 0.34279(10) -0.03005(10) 0.3483(3) 0.0511(10) Uani 1 d . . .
C6 C 0.46048(9) -0.02968(9) 0.5708(3) 0.0463(9) Uani 1 d . . .
C7 C 0.45963(10) -0.00255(10) 0.6325(2) 0.0524(10) Uani 1 d . . .
H7 H 0.4778 0.0073 0.6813 0.063 Uiso 1 calc R . .
C8 C 0.43413(10) 0.01060(10) 0.6266(3) 0.0495(9) Uani 1 d . . .
C31 C 0.36627(10) -0.09346(10) 0.1950(2) 0.0546(10) Uani 1 d . . .
H31A H 0.3493 -0.0921 0.1479 0.066 Uiso 1 calc R . .
H31B H 0.3915 -0.0820 0.1664 0.066 Uiso 1 calc R . .
C32 C 0.35281(10) -0.13513(10) 0.2148(3) 0.0505(10) Uani 1 d . . .
C33 C 0.33631(11) -0.15249(12) 0.2997(3) 0.0712(12) Uani 1 d . . .
H33 H 0.3326 -0.1384 0.3472 0.085 Uiso 1 calc R . .
C34 C 0.32475(14) -0.19115(14) 0.3169(4) 0.0926(14) Uani 1 d . . .
H34 H 0.3132 -0.2024 0.3749 0.111 Uiso 1 calc R . .
C35 C 0.33027(14) -0.21167(13) 0.2506(5) 0.0922(15) Uani 1 d . . .
H35 H 0.3228 -0.2371 0.2637 0.111 Uiso 1 calc R . .
C36 C 0.34699(12) -0.19605(13) 0.1620(4) 0.0739(12) Uani 1 d . . .
C37 C 0.35377(15) -0.21684(15) 0.0892(5) 0.1019(17) Uani 1 d . . .
H37 H 0.3476 -0.2420 0.1008 0.122 Uiso 1 calc R . .
C38 C 0.36904(17) -0.2005(2) 0.0038(5) 0.118(2) Uani 1 d . . .
H38 H 0.3731 -0.2147 -0.0426 0.142 Uiso 1 calc R . .
C39 C 0.37864(14) -0.16364(18) -0.0158(4) 0.0967(16) Uani 1 d . . .
H39 H 0.3888 -0.1530 -0.0753 0.116 Uiso 1 calc R . .
C40 C 0.37321(11) -0.14252(13) 0.0522(3) 0.0723(12) Uani 1 d . . .
H40 H 0.3801 -0.1174 0.0380 0.087 Uiso 1 calc R . .
C41 C 0.35773(10) -0.15722(12) 0.1421(3) 0.0567(10) Uani 1 d . . .
C51 C 0.31734(9) -0.01248(10) 0.3394(3) 0.0609(11) Uani 1 d . . .
H51A H 0.3136 -0.0055 0.4034 0.073 Uiso 1 calc R . .
H51B H 0.3313 0.0110 0.3030 0.073 Uiso 1 calc R . .
C52 C 0.27874(10) -0.03558(11) 0.2941(3) 0.0531(10) Uani 1 d . . .
C53 C 0.27042(12) -0.02461(11) 0.2088(3) 0.0607(10) Uani 1 d . . .
H53 H 0.2895 -0.0034 0.1768 0.073 Uiso 1 calc R . .
C54 C 0.23359(14) -0.04472(14) 0.1685(3) 0.0755(12) Uani 1 d . . .
H54 H 0.2287 -0.0369 0.1099 0.091 Uiso 1 calc R . .
C55 C 0.20516(12) -0.07524(13) 0.2143(3) 0.0737(12) Uani 1 d . . .
H55 H 0.1809 -0.0881 0.1869 0.088 Uiso 1 calc R . .
C56 C 0.21170(11) -0.08772(11) 0.3018(3) 0.0551(10) Uani 1 d . . .
C57 C 0.18259(13) -0.11883(13) 0.3525(4) 0.0772(13) Uani 1 d . . .
H57 H 0.1580 -0.1315 0.3267 0.093 Uiso 1 calc R . .
C58 C 0.18889(15) -0.13081(14) 0.4361(4) 0.0909(14) Uani 1 d . . .
H58 H 0.1688 -0.1513 0.4679 0.109 Uiso 1 calc R . .
C59 C 0.22573(17) -0.11265(14) 0.4762(3) 0.0864(14) Uani 1 d . . .
H59 H 0.2302 -0.1216 0.5335 0.104 Uiso 1 calc R . .
C60 C 0.25498(12) -0.08185(12) 0.4313(3) 0.0678(11) Uani 1 d . . .
H60 H 0.2791 -0.0697 0.4593 0.081 Uiso 1 calc R . .
C50 C 0.24928(12) -0.06803(11) 0.3427(3) 0.0525(10) Uani 1 d . . .
C61 C 0.48935(9) -0.04187(10) 0.5960(2) 0.0517(9) Uani 1 d . . .
H61A H 0.5008 -0.0442 0.5370 0.062 Uiso 1 calc R . .
H61B H 0.5096 -0.0217 0.6339 0.062 Uiso 1 calc R . .
C62 C 0.47379(11) -0.07892(11) 0.6508(2) 0.0529(10) Uani 1 d . . .
C63 C 0.43562(12) -0.10178(13) 0.6698(3) 0.0694(12) Uani 1 d . . .
H63 H 0.4187 -0.0940 0.6489 0.083 Uiso 1 calc R . .
C64 C 0.42120(14) -0.13621(15) 0.7193(3) 0.0935(15) Uani 1 d . . .
H64 H 0.3951 -0.1510 0.7319 0.112 Uiso 1 calc R . .
C65 C 0.44622(18) -0.14790(14) 0.7494(3) 0.1024(16) Uani 1 d . . .
H65 H 0.4367 -0.1713 0.7808 0.123 Uiso 1 calc R . .
C66 C 0.48605(15) -0.12527(14) 0.7337(3) 0.0771(13) Uani 1 d . . .
C67 C 0.51285(19) -0.13627(16) 0.7662(3) 0.1013(16) Uani 1 d . . .
H67 H 0.5040 -0.1594 0.7983 0.122 Uiso 1 calc R . .
C68 C 0.55050(18) -0.11382(18) 0.7510(4) 0.1015(17) Uani 1 d . . .
H68 H 0.5674 -0.1213 0.7744 0.122 Uiso 1 calc R . .
C69 C 0.56465(14) -0.07979(15) 0.7013(3) 0.0846(14) Uani 1 d . . .
H69 H 0.5908 -0.0645 0.6910 0.101 Uiso 1 calc R . .
C70 C 0.54005(12) -0.06868(12) 0.6674(3) 0.0681(11) Uani 1 d . . .
H70 H 0.5498 -0.0460 0.6330 0.082 Uiso 1 calc R . .
C71 C 0.49994(12) -0.09082(12) 0.6832(3) 0.0570(10) Uani 1 d . . .
C81 C 0.43265(10) 0.03691(10) 0.7026(3) 0.0595(10) Uani 1 d . . .
H81A H 0.4194 0.0492 0.6758 0.071 Uiso 1 calc R . .
H81B H 0.4175 0.0213 0.7562 0.071 Uiso 1 calc R . .
C82 C 0.47073(11) 0.06752(11) 0.7407(3) 0.0554(10) Uani 1 d . . .
C83 C 0.48187(14) 0.06625(13) 0.8339(3) 0.0784(13) Uani 1 d . . .
H83 H 0.4656 0.0459 0.8730 0.094 Uiso 1 calc R . .
C84 C 0.51664(19) 0.09444(19) 0.8712(4) 0.1025(18) Uani 1 d . . .
H84 H 0.5233 0.0932 0.9345 0.123 Uiso 1 calc R . .
C85 C 0.54057(15) 0.12373(18) 0.8136(6) 0.102(2) Uani 1 d . . .
H85 H 0.5640 0.1425 0.8380 0.122 Uiso 1 calc R . .
C86 C 0.53136(14) 0.12670(15) 0.7196(5) 0.0780(14) Uani 1 d . . .
C87 C 0.55607(18) 0.1568(2) 0.6607(7) 0.122(2) Uani 1 d . . .
H87 H 0.5800 0.1749 0.6840 0.146 Uiso 1 calc R . .
C88 C 0.5461(3) 0.1604(2) 0.5699(7) 0.145(3) Uani 1 d . . .
H88 H 0.5633 0.1807 0.5319 0.174 Uiso 1 calc R . .
C89 C 0.5104(2) 0.1340(2) 0.5333(4) 0.117(2) Uani 1 d . . .
H89 H 0.5032 0.1370 0.4720 0.141 Uiso 1 calc R . .
C90 C 0.48635(14) 0.10368(14) 0.5880(4) 0.0767(12) Uani 1 d . . .
H90 H 0.4629 0.0855 0.5624 0.092 Uiso 1 calc R . .
C91 C 0.49560(12) 0.09880(12) 0.6824(3) 0.0602(11) Uani 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 0.0000 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
O1 Ni O2 83.75(10) . . ?
O1 Ni N1 94.41(12) . . ?
O2 Ni N1 177.93(12) . . ?
O1 Ni N2 178.22(12) . . ?
O2 Ni N2 94.51(11) . . ?
N1 Ni N2 87.32(13) . . ?
C5 O1 Ni 126.9(2) . . ?
C8 O2 Ni 126.9(2) . . ?
C3 N1 C1 120.9(3) . . ?
C3 N1 Ni 126.8(2) . . ?
C1 N1 Ni 112.2(2) . . ?
C6 N2 C2 121.5(3) . . ?
C6 N2 Ni 126.8(2) . . ?
C2 N2 Ni 111.5(2) . . ?
N1 C1 C2 107.5(3) . . ?
N1 C1 H4A 110.2 . . ?
C2 C1 H4A 110.2 . . ?
N1 C1 H4B 110.2 . . ?
C2 C1 H4B 110.2 . . ?
H4A C1 H4B 108.5 . . ?
N2 C2 C1 107.8(3) . . ?
N2 C2 H5A 110.1 . . ?
C1 C2 H5A 110.1 . . ?
N2 C2 H5B 110.1 . . ?
C1 C2 H5B 110.1 . . ?
H5A C2 H5B 108.5 . . ?
N1 C3 C4 122.1(3) . . ?
N1 C3 C31 121.1(3) . . ?
C4 C3 C31 116.7(3) . . ?
C5 C4 C3 124.0(3) . . ?
C5 C4 H4 118.0 . . ?
C3 C4 H4 118.0 . . ?
O1 C5 C4 124.7(3) . . ?
O1 C5 C51 113.1(3) . . ?
C4 C5 C51 122.1(3) . . ?
N2 C6 C7 121.9(3) . . ?
N2 C6 C61 122.4(3) . . ?
C7 C6 C61 115.7(3) . . ?
C8 C7 C6 125.3(3) . . ?
C8 C7 H7 117.3 . . ?
C6 C7 H7 117.3 . . ?
O2 C8 C7 123.9(3) . . ?
O2 C8 C81 114.3(3) . . ?
C7 C8 C81 121.7(3) . . ?
C32 C31 C3 116.1(3) . . ?
C32 C31 H31A 108.3 . . ?
C3 C31 H31A 108.3 . . ?
C32 C31 H31B 108.3 . . ?
C3 C31 H31B 108.3 . . ?
H31A C31 H31B 107.4 . . ?
C33 C32 C41 118.5(4) . . ?
C33 C32 C31 122.7(3) . . ?
C41 C32 C31 118.8(3) . . ?
C32 C33 C34 121.5(4) . . ?
C32 C33 H33 119.2 . . ?
C34 C33 H33 119.2 . . ?
C35 C34 C33 120.4(4) . . ?
C35 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C34 C35 C36 121.7(4) . . ?
C34 C35 H35 119.2 . . ?
C36 C35 H35 119.2 . . ?
C35 C36 C37 123.6(5) . . ?
C35 C36 C41 118.6(4) . . ?
C37 C36 C41 117.7(5) . . ?
C38 C37 C36 121.0(5) . . ?
C38 C37 H37 119.5 . . ?
C36 C37 H37 119.5 . . ?
C37 C38 C39 121.3(6) . . ?
C37 C38 H38 119.4 . . ?
C39 C38 H38 119.4 . . ?
C40 C39 C38 119.8(5) . . ?
C40 C39 H39 120.1 . . ?
C38 C39 H39 120.1 . . ?
C39 C40 C41 122.5(4) . . ?
C39 C40 H40 118.8 . . ?
C41 C40 H40 118.8 . . ?
C40 C41 C32 123.0(4) . . ?
C40 C41 C36 117.8(4) . . ?
C32 C41 C36 119.2(4) . . ?
C52 C51 C5 118.7(3) . . ?
C52 C51 H51A 107.6 . . ?
C5 C51 H51A 107.6 . . ?
C52 C51 H51B 107.6 . . ?
C5 C51 H51B 107.6 . . ?
H51A C51 H51B 107.1 . . ?
C53 C52 C50 118.9(3) . . ?
C53 C52 C51 120.8(4) . . ?
C50 C52 C51 120.2(4) . . ?
C52 C53 C54 121.3(4) . . ?
C52 C53 H53 119.3 . . ?
C54 C53 H53 119.3 . . ?
C55 C54 C53 120.6(4) . . ?
C55 C54 H54 119.7 . . ?
C53 C54 H54 119.7 . . ?
C54 C55 C56 120.9(4) . . ?
C54 C55 H55 119.5 . . ?
C56 C55 H55 119.5 . . ?
C55 C56 C57 122.5(4) . . ?
C55 C56 C50 119.1(4) . . ?
C57 C56 C50 118.4(4) . . ?
C58 C57 C56 122.4(4) . . ?
C58 C57 H57 118.8 . . ?
C56 C57 H57 118.8 . . ?
C57 C58 C59 120.2(4) . . ?
C57 C58 H58 119.9 . . ?
C59 C58 H58 119.9 . . ?
C60 C59 C58 120.1(4) . . ?
C60 C59 H59 120.0 . . ?
C58 C59 H59 120.0 . . ?
C59 C60 C50 121.3(4) . . ?
C59 C60 H60 119.3 . . ?
C50 C60 H60 119.3 . . ?
C60 C50 C52 123.3(4) . . ?
C60 C50 C56 117.6(4) . . ?
C52 C50 C56 119.1(3) . . ?
C62 C61 C6 115.6(3) . . ?
C62 C61 H61A 108.4 . . ?
C6 C61 H61A 108.4 . . ?
C62 C61 H61B 108.4 . . ?
C6 C61 H61B 108.4 . . ?
H61A C61 H61B 107.4 . . ?
C63 C62 C71 118.8(4) . . ?
C63 C62 C61 122.5(3) . . ?
C71 C62 C61 118.7(3) . . ?
C62 C63 C64 122.5(4) . . ?
C62 C63 H63 118.8 . . ?
C64 C63 H63 118.8 . . ?
C65 C64 C63 118.7(4) . . ?
C65 C64 H64 120.6 . . ?
C63 C64 H64 120.6 . . ?
C64 C65 C66 121.6(4) . . ?
C64 C65 H65 119.2 . . ?
C66 C65 H65 119.2 . . ?
C71 C66 C65 118.7(4) . . ?
C71 C66 C67 118.5(4) . . ?
C65 C66 C67 122.8(5) . . ?
C68 C67 C66 121.1(5) . . ?
C68 C67 H67 119.4 . . ?
C66 C67 H67 119.4 . . ?
C67 C68 C69 121.1(5) . . ?
C67 C68 H68 119.5 . . ?
C69 C68 H68 119.5 . . ?
C70 C69 C68 119.6(5) . . ?
C70 C69 H69 120.2 . . ?
C68 C69 H69 120.2 . . ?
C69 C70 C71 121.9(4) . . ?
C69 C70 H70 119.1 . . ?
C71 C70 H70 119.1 . . ?
C66 C71 C70 117.8(4) . . ?
C66 C71 C62 119.6(4) . . ?
C70 C71 C62 122.6(4) . . ?
C82 C81 C8 115.9(3) . . ?
C82 C81 H81A 108.3 . . ?
C8 C81 H81A 108.3 . . ?
C82 C81 H81B 108.3 . . ?
C8 C81 H81B 108.3 . . ?
H81A C81 H81B 107.4 . . ?
C83 C82 C91 118.3(4) . . ?
C83 C82 C81 121.1(4) . . ?
C91 C82 C81 120.6(4) . . ?
C82 C83 C84 122.3(5) . . ?
C82 C83 H83 118.9 . . ?
C84 C83 H83 118.9 . . ?
C85 C84 C83 118.6(5) . . ?
C85 C84 H84 120.7 . . ?
C83 C84 H84 120.7 . . ?
C84 C85 C86 122.1(5) . . ?
C84 C85 H85 118.9 . . ?
C86 C85 H85 118.9 . . ?
C85 C86 C87 121.9(6) . . ?
C85 C86 C91 119.3(5) . . ?
C87 C86 C91 118.8(6) . . ?
C88 C87 C86 121.5(7) . . ?
C88 C87 H87 119.2 . . ?
C86 C87 H87 119.2 . . ?
C87 C88 C89 120.5(7) . . ?
C87 C88 H88 119.8 . . ?
C89 C88 H88 119.8 . . ?
C90 C89 C88 119.1(6) . . ?
C90 C89 H89 120.4 . . ?
C88 C89 H89 120.4 . . ?
C89 C90 C91 122.1(5) . . ?
C89 C90 H90 118.9 . . ?
C91 C90 H90 118.9 . . ?
C90 C91 C82 122.9(4) . . ?
C90 C91 C86 117.9(5) . . ?
C82 C91 C86 119.2(5) . . ?
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
Ni O1 1.846(2) . ?
Ni O2 1.849(2) . ?
Ni N1 1.858(3) . ?
Ni N2 1.861(3) . ?
O1 C5 1.291(4) . ?
O2 C8 1.285(4) . ?
N1 C3 1.313(4) . ?
N1 C1 1.465(4) . ?
N2 C6 1.311(4) . ?
N2 C2 1.480(4) . ?
C1 C2 1.494(4) . ?
C1 H4A 0.9700 . ?
C1 H4B 0.9700 . ?
C2 H5A 0.9700 . ?
C2 H5B 0.9700 . ?
C3 C4 1.428(5) . ?
C3 C31 1.520(4) . ?
C4 C5 1.366(4) . ?
C4 H4 0.9300 . ?
C5 C51 1.516(4) . ?
C6 C7 1.405(4) . ?
C6 C61 1.515(4) . ?
C7 C8 1.376(4) . ?
C7 H7 0.9300 . ?
C8 C81 1.522(4) . ?
C31 C32 1.511(5) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.366(5) . ?
C32 C41 1.426(5) . ?
C33 C34 1.407(5) . ?
C33 H33 0.9300 . ?
C34 C35 1.331(6) . ?
C34 H34 0.9300 . ?
C35 C36 1.397(6) . ?
C35 H35 0.9300 . ?
C36 C37 1.426(6) . ?
C36 C41 1.428(5) . ?
C37 C38 1.350(7) . ?
C37 H37 0.9300 . ?
C38 C39 1.365(7) . ?
C38 H38 0.9300 . ?
C39 C40 1.363(5) . ?
C39 H39 0.9300 . ?
C40 C41 1.393(5) . ?
C40 H40 0.9300 . ?
C51 C52 1.496(4) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 C53 1.367(5) . ?
C52 C50 1.424(5) . ?
C53 C54 1.405(5) . ?
C53 H53 0.9300 . ?
C54 C55 1.351(5) . ?
C54 H54 0.9300 . ?
C55 C56 1.393(5) . ?
C55 H55 0.9300 . ?
C56 C57 1.407(5) . ?
C56 C50 1.432(5) . ?
C57 C58 1.333(5) . ?
C57 H57 0.9300 . ?
C58 C59 1.403(6) . ?
C58 H58 0.9300 . ?
C59 C60 1.365(5) . ?
C59 H59 0.9300 . ?
C60 C50 1.419(5) . ?
C60 H60 0.9300 . ?
C61 C62 1.507(5) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C62 C63 1.368(5) . ?
C62 C71 1.433(5) . ?
C63 C64 1.391(5) . ?
C63 H63 0.9300 . ?
C64 C65 1.376(6) . ?
C64 H64 0.9300 . ?
C65 C66 1.413(6) . ?
C65 H65 0.9300 . ?
C66 C71 1.401(5) . ?
C66 C67 1.432(6) . ?
C67 C68 1.340(6) . ?
C67 H67 0.9300 . ?
C68 C69 1.381(6) . ?
C68 H68 0.9300 . ?
C69 C70 1.361(5) . ?
C69 H69 0.9300 . ?
C70 C71 1.421(5) . ?
C70 H70 0.9300 . ?
C81 C82 1.506(5) . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
C82 C83 1.383(5) . ?
C82 C91 1.411(5) . ?
C83 C84 1.391(6) . ?
C83 H83 0.9300 . ?
C84 C85 1.354(7) . ?
C84 H84 0.9300 . ?
C85 C86 1.382(7) . ?
C85 H85 0.9300 . ?
C86 C87 1.390(7) . ?
C86 C91 1.411(6) . ?
C87 C88 1.356(8) . ?
C87 H87 0.9300 . ?
C88 C89 1.391(9) . ?
C88 H88 0.9300 . ?
C89 C90 1.353(6) . ?
C89 H89 0.9300 . ?
C90 C91 1.407(5) . ?
C90 H90 0.9300 . ?
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
O2 Ni O1 C5 -171.0(3) . . . . ?
N1 Ni O1 C5 9.9(3) . . . . ?
N2 Ni O1 C5 177(30) . . . . ?
O1 Ni O2 C8 -171.9(3) . . . . ?
N1 Ni O2 C8 -144(3) . . . . ?
N2 Ni O2 C8 7.7(3) . . . . ?
O1 Ni N1 C3 -8.4(3) . . . . ?
O2 Ni N1 C3 -36(3) . . . . ?
N2 Ni N1 C3 172.0(3) . . . . ?
O1 Ni N1 C1 167.0(2) . . . . ?
O2 Ni N1 C1 140(3) . . . . ?
N2 Ni N1 C1 -12.6(2) . . . . ?
O1 Ni N2 C6 7(4) . . . . ?
O2 Ni N2 C6 -5.5(3) . . . . ?
N1 Ni N2 C6 173.6(3) . . . . ?
O1 Ni N2 C2 -177(30) . . . . ?
O2 Ni N2 C2 170.2(2) . . . . ?
N1 Ni N2 C2 -10.7(2) . . . . ?
C3 N1 C1 C2 -152.1(3) . . . . ?
Ni N1 C1 C2 32.2(3) . . . . ?
C6 N2 C2 C1 -153.3(3) . . . . ?
Ni N2 C2 C1 30.7(3) . . . . ?
N1 C1 C2 N2 -39.5(3) . . . . ?
C1 N1 C3 C4 -173.0(3) . . . . ?
Ni N1 C3 C4 2.0(5) . . . . ?
C1 N1 C3 C31 3.5(5) . . . . ?
Ni N1 C3 C31 178.6(2) . . . . ?
N1 C3 C4 C5 6.6(5) . . . . ?
C31 C3 C4 C5 -170.1(3) . . . . ?
Ni O1 C5 C4 -4.9(5) . . . . ?
Ni O1 C5 C51 178.7(2) . . . . ?
C3 C4 C5 O1 -5.2(6) . . . . ?
C3 C4 C5 C51 170.9(3) . . . . ?
C2 N2 C6 C7 -174.7(3) . . . . ?
Ni N2 C6 C7 0.6(5) . . . . ?
C2 N2 C6 C61 5.8(5) . . . . ?
Ni N2 C6 C61 -178.9(2) . . . . ?
N2 C6 C7 C8 4.8(5) . . . . ?
C61 C6 C7 C8 -175.6(3) . . . . ?
Ni O2 C8 C7 -5.0(5) . . . . ?
Ni O2 C8 C81 178.6(2) . . . . ?
C6 C7 C8 O2 -2.6(6) . . . . ?
C6 C7 C8 C81 173.5(3) . . . . ?
N1 C3 C31 C32 71.5(4) . . . . ?
C4 C3 C31 C32 -111.7(3) . . . . ?
C3 C31 C32 C33 12.4(5) . . . . ?
C3 C31 C32 C41 -167.2(3) . . . . ?
C41 C32 C33 C34 0.9(6) . . . . ?
C31 C32 C33 C34 -178.7(3) . . . . ?
C32 C33 C34 C35 1.1(7) . . . . ?
C33 C34 C35 C36 -1.0(7) . . . . ?
C34 C35 C36 C37 179.4(4) . . . . ?
C34 C35 C36 C41 -1.1(7) . . . . ?
C35 C36 C37 C38 178.1(5) . . . . ?
C41 C36 C37 C38 -1.4(7) . . . . ?
C36 C37 C38 C39 0.2(8) . . . . ?
C37 C38 C39 C40 0.8(8) . . . . ?
C38 C39 C40 C41 -0.5(7) . . . . ?
C39 C40 C41 C32 178.3(4) . . . . ?
C39 C40 C41 C36 -0.7(6) . . . . ?
C33 C32 C41 C40 178.1(3) . . . . ?
C31 C32 C41 C40 -2.3(5) . . . . ?
C33 C32 C41 C36 -2.9(5) . . . . ?
C31 C32 C41 C36 176.7(3) . . . . ?
C35 C36 C41 C40 -177.9(4) . . . . ?
C37 C36 C41 C40 1.6(5) . . . . ?
C35 C36 C41 C32 3.0(5) . . . . ?
C37 C36 C41 C32 -177.4(3) . . . . ?
O1 C5 C51 C52 -153.3(3) . . . . ?
C4 C5 C51 C52 30.2(5) . . . . ?
C5 C51 C52 C53 -114.2(4) . . . . ?
C5 C51 C52 C50 69.9(4) . . . . ?
C50 C52 C53 C54 -0.1(5) . . . . ?
C51 C52 C53 C54 -176.0(3) . . . . ?
C52 C53 C54 C55 1.0(6) . . . . ?
C53 C54 C55 C56 -0.6(6) . . . . ?
C54 C55 C56 C57 178.5(4) . . . . ?
C54 C55 C56 C50 -0.8(6) . . . . ?
C55 C56 C57 C58 179.8(4) . . . . ?
C50 C56 C57 C58 -0.9(6) . . . . ?
C56 C57 C58 C59 -0.9(7) . . . . ?
C57 C58 C59 C60 2.1(7) . . . . ?
C58 C59 C60 C50 -1.5(6) . . . . ?
C59 C60 C50 C52 178.8(3) . . . . ?
C59 C60 C50 C56 -0.3(5) . . . . ?
C53 C52 C50 C60 179.7(3) . . . . ?
C51 C52 C50 C60 -4.3(5) . . . . ?
C53 C52 C50 C56 -1.2(5) . . . . ?
C51 C52 C50 C56 174.7(3) . . . . ?
C55 C56 C50 C60 -179.2(3) . . . . ?
C57 C56 C50 C60 1.5(5) . . . . ?
C55 C56 C50 C52 1.7(5) . . . . ?
C57 C56 C50 C52 -177.6(3) . . . . ?
N2 C6 C61 C62 -82.3(4) . . . . ?
C7 C6 C61 C62 98.2(3) . . . . ?
C6 C61 C62 C63 5.2(5) . . . . ?
C6 C61 C62 C71 -175.5(3) . . . . ?
C71 C62 C63 C64 -0.1(6) . . . . ?
C61 C62 C63 C64 179.2(4) . . . . ?
C62 C63 C64 C65 -0.7(7) . . . . ?
C63 C64 C65 C66 1.9(7) . . . . ?
C64 C65 C66 C71 -2.3(7) . . . . ?
C64 C65 C66 C67 178.5(5) . . . . ?
C71 C66 C67 C68 1.7(7) . . . . ?
C65 C66 C67 C68 -179.1(5) . . . . ?
C66 C67 C68 C69 -1.8(8) . . . . ?
C67 C68 C69 C70 0.4(7) . . . . ?
C68 C69 C70 C71 1.2(6) . . . . ?
C65 C66 C71 C70 -179.4(4) . . . . ?
C67 C66 C71 C70 -0.2(6) . . . . ?
C65 C66 C71 C62 1.4(6) . . . . ?
C67 C66 C71 C62 -179.3(4) . . . . ?
C69 C70 C71 C66 -1.2(6) . . . . ?
C69 C70 C71 C62 177.9(4) . . . . ?
C63 C62 C71 C66 -0.3(5) . . . . ?
C61 C62 C71 C66 -179.6(3) . . . . ?
C63 C62 C71 C70 -179.4(3) . . . . ?
C61 C62 C71 C70 1.3(5) . . . . ?
O2 C8 C81 C82 -143.6(3) . . . . ?
C7 C8 C81 C82 39.9(5) . . . . ?
C8 C81 C82 C83 -110.9(4) . . . . ?
C8 C81 C82 C91 70.6(4) . . . . ?
C91 C82 C83 C84 -0.5(6) . . . . ?
C81 C82 C83 C84 -179.0(4) . . . . ?
C82 C83 C84 C85 -1.1(7) . . . . ?
C83 C84 C85 C86 0.8(7) . . . . ?
C84 C85 C86 C87 -179.9(5) . . . . ?
C84 C85 C86 C91 1.2(7) . . . . ?
C85 C86 C87 C88 -177.0(6) . . . . ?
C91 C86 C87 C88 1.9(8) . . . . ?
C86 C87 C88 C89 0.4(10) . . . . ?
C87 C88 C89 C90 -2.7(9) . . . . ?
C88 C89 C90 C91 2.5(7) . . . . ?
C89 C90 C91 C82 179.6(4) . . . . ?
C89 C90 C91 C86 -0.2(6) . . . . ?
C83 C82 C91 C90 -177.3(3) . . . . ?
C81 C82 C91 C90 1.3(5) . . . . ?
C83 C82 C91 C86 2.5(5) . . . . ?
C81 C82 C91 C86 -179.0(3) . . . . ?
C85 C86 C91 C90 176.9(4) . . . . ?
C87 C86 C91 C90 -2.0(5) . . . . ?
C85 C86 C91 C82 -2.9(5) . . . . ?
C87 C86 C91 C82 178.2(4) . . . . ?
