#------------------------------------------------------------------------------
#$Date: 2016-03-25 08:53:21 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179710 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/13/7001340.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_7001340
loop_
_publ_author_name
'Wang, Kefeng'
'Shen, Miao'
'Sun, Wen-Hua'
_publ_section_title
;
 Synthesis, characterization and ethylene oligomerization of nickel
 complexes bearing
 N-(2-(1H-benzo[d]imidazol-2-yl)quinolin-8-yl)benzamide derivatives
;
_journal_issue                   21
_journal_name_full               'Dalton Transactions'
_journal_page_first              4085
_journal_page_last               4095
_journal_paper_doi               10.1039/b822441b
_journal_year                    2009
_chemical_formula_sum            'C47 H34 N8 Ni O3'
_chemical_formula_weight         817.53
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 113.32(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.456(3)
_cell_length_b                   13.234(3)
_cell_length_c                   19.459(4)
_cell_measurement_reflns_used    1639
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.05
_cell_volume                     3891.6(16)
_computing_cell_refinement       'Siemens SMART & SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens XPREP'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0565
_diffrn_reflns_av_sigmaI/netI    0.0893
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            12578
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.05
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.554
_exptl_absorpt_correction_T_max  0.9467
_exptl_absorpt_correction_T_min  0.8559
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.426
_refine_diff_density_min         -0.514
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     521
_refine_ls_number_reflns         6813
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.1314
_refine_ls_R_factor_gt           0.0865
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1796
_refine_ls_wR_factor_ref         0.1984
_reflns_number_gt                4986
_reflns_number_total             6813
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b822441b.txt
_cod_data_source_block           5a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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        3891.6(13)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7001340
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.34098(4) -0.55158(5) -0.37075(3) 0.0287(2) Uani 1 1 d . . .
O1 O 0.6052(3) -0.6670(4) -0.2834(2) 0.0636(14) Uani 1 1 d . . .
O1A O 0.3799(3) -0.8634(3) -0.3118(2) 0.0473(10) Uani 1 1 d . . .
O3 O 0.7608(3) -0.2078(4) -0.1817(2) 0.0743(16) Uani 1 1 d D . .
H47 H 0.8161 -0.2043 -0.1843 0.089 Uiso 1 1 d RD . .
N2 N 0.4854(3) -0.5587(4) -0.3256(2) 0.0408(11) Uani 1 1 d . . .
N1 N 0.3752(3) -0.4847(3) -0.2703(2) 0.0312(10) Uani 1 1 d . . .
N3 N 0.2160(3) -0.5310(3) -0.3629(2) 0.0320(10) Uani 1 1 d . . .
N4 N 0.14864(13) -0.47447(15) -0.29073(10) 0.0370(11) Uani 1 1 d D . .
H100 H 0.1438 -0.4349 -0.2556 0.044 Uiso 1 1 d RD . .
N2A N 0.32519(13) -0.71173(15) -0.36922(10) 0.0322(10) Uani 1 1 d R . .
N1A N 0.29440(13) -0.58454(15) -0.47987(10) 0.0295(10) Uani 1 1 d R . .
N3A N 0.33598(13) -0.40410(15) -0.42322(10) 0.0373(11) Uani 1 1 d R . .
N4A N 0.29924(13) -0.32304(15) -0.53176(10) 0.0376(11) Uani 1 1 d RD . .
H200 H 0.2758 -0.3165 -0.5815 0.045 Uiso 1 1 d RD . .
C23 C 0.4810(4) -0.6262(6) -0.4723(3) 0.0565(18) Uani 1 1 d . . .
H23A H 0.4818 -0.5561 -0.4689 0.068 Uiso 1 1 calc R . .
C22 C 0.4580(5) -0.6721(8) -0.5411(4) 0.079(3) Uani 1 1 d . . .
H22A H 0.4442 -0.6331 -0.5840 0.095 Uiso 1 1 calc R . .
C21 C 0.4557(5) -0.7750(10) -0.5460(5) 0.091(3) Uani 1 1 d . . .
H21A H 0.4407 -0.8060 -0.5923 0.109 Uiso 1 1 calc R . .
C20 C 0.4758(6) -0.8336(7) -0.4820(6) 0.084(3) Uani 1 1 d . . .
H20A H 0.4717 -0.9037 -0.4858 0.101 Uiso 1 1 calc R . .
C19 C 0.5017(5) -0.7878(6) -0.4134(4) 0.0638(19) Uani 1 1 d . . .
H19A H 0.5186 -0.8271 -0.3703 0.077 Uiso 1 1 calc R . .
C18 C 0.5029(4) -0.6845(5) -0.4078(3) 0.0451(15) Uani 1 1 d . . .
C17 C 0.5347(4) -0.6343(5) -0.3331(3) 0.0438(15) Uani 1 1 d . . .
C2 C 0.5218(4) -0.4989(4) -0.2607(3) 0.0375(13) Uani 1 1 d . . .
C3 C 0.6084(4) -0.4673(5) -0.2250(4) 0.0583(18) Uani 1 1 d . . .
H3A H 0.6504 -0.4883 -0.2428 0.070 Uiso 1 1 calc R . .
C4 C 0.6340(5) -0.4037(5) -0.1620(4) 0.062(2) Uani 1 1 d . . .
H4B H 0.6931 -0.3845 -0.1392 0.075 Uiso 1 1 calc R . .
C5 C 0.5767(5) -0.3689(5) -0.1327(4) 0.0592(18) Uani 1 1 d . . .
H5A H 0.5964 -0.3282 -0.0903 0.071 Uiso 1 1 calc R . .
C6 C 0.4876(4) -0.3959(4) -0.1681(3) 0.0445(15) Uani 1 1 d . . .
C7 C 0.4195(5) -0.3617(5) -0.1462(3) 0.0520(17) Uani 1 1 d . . .
H7A H 0.4336 -0.3203 -0.1044 0.062 Uiso 1 1 calc R . .
C8 C 0.3337(4) -0.3891(4) -0.1859(3) 0.0414(14) Uani 1 1 d . . .
H8A H 0.2895 -0.3678 -0.1708 0.050 Uiso 1 1 calc R . .
C9 C 0.3128(4) -0.4498(4) -0.2498(3) 0.0351(12) Uani 1 1 d . . .
C1 C 0.4612(4) -0.4606(4) -0.2317(3) 0.0378(13) Uani 1 1 d . . .
C10 C 0.2243(3) -0.4819(4) -0.3013(3) 0.0318(12) Uani 1 1 d . . .
C11 C 0.0846(4) -0.5234(4) -0.3498(3) 0.0369(13) Uani 1 1 d . . .
C12 C -0.0045(4) -0.5388(5) -0.3676(4) 0.0510(16) Uani 1 1 d . . .
H12A H -0.0323 -0.5135 -0.3378 0.061 Uiso 1 1 calc R . .
C13 C -0.0499(4) -0.5933(5) -0.4313(4) 0.0526(16) Uani 1 1 d . . .
H13A H -0.1097 -0.6065 -0.4441 0.063 Uiso 1 1 calc R . .
C14 C -0.0094(4) -0.6301(5) -0.4780(3) 0.0482(15) Uani 1 1 d . . .
H14A H -0.0426 -0.6658 -0.5212 0.058 Uiso 1 1 calc R . .
C15 C 0.0792(4) -0.6132(4) -0.4599(3) 0.0378(13) Uani 1 1 d . . .
H15A H 0.1063 -0.6373 -0.4904 0.045 Uiso 1 1 calc R . .
C16 C 0.1274(3) -0.5598(4) -0.3952(3) 0.0324(12) Uani 1 1 d . . .
C23A C 0.3159(4) -0.6923(4) -0.2150(3) 0.0410(14) Uani 1 1 d . . .
H23B H 0.2577 -0.6969 -0.2496 0.049 Uiso 1 1 calc R . .
C22A C 0.3336(4) -0.6535(5) -0.1444(3) 0.0509(16) Uani 1 1 d . . .
H22B H 0.2873 -0.6346 -0.1312 0.061 Uiso 1 1 calc R . .
C21A C 0.4198(5) -0.6430(5) -0.0937(4) 0.062(2) Uani 1 1 d . . .
H21B H 0.4320 -0.6141 -0.0470 0.074 Uiso 1 1 calc R . .
C20A C 0.4878(5) -0.6757(6) -0.1127(3) 0.0609(19) Uani 1 1 d . . .
H20B H 0.5461 -0.6702 -0.0784 0.073 Uiso 1 1 calc R . .
C19A C 0.4691(4) -0.7164(5) -0.1826(3) 0.0529(16) Uani 1 1 d . . .
H19B H 0.5152 -0.7391 -0.1948 0.063 Uiso 1 1 calc R . .
C18A C 0.3837(4) -0.7241(4) -0.2345(3) 0.0361(13) Uani 1 1 d . . .
C17A C 0.3628(3) -0.7711(4) -0.3105(3) 0.0331(12) Uani 1 1 d . . .
C2A C 0.2901(3) -0.7534(4) -0.4421(3) 0.0324(12) Uani 1 1 d . . .
C3A C 0.2651(4) -0.8511(5) -0.4630(3) 0.0450(15) Uani 1 1 d . . .
H3AA H 0.2734 -0.8997 -0.4263 0.054 Uiso 1 1 calc R . .
C4A C 0.2274(4) -0.8798(5) -0.5386(4) 0.0521(16) Uani 1 1 d . . .
H4AB H 0.2124 -0.9472 -0.5506 0.062 Uiso 1 1 calc R . .
C5A C 0.2121(4) -0.8118(5) -0.5951(3) 0.0567(18) Uani 1 1 d . . .
H5AA H 0.1869 -0.8331 -0.6447 0.068 Uiso 1 1 calc R . .
C6A C 0.2345(4) -0.7095(5) -0.5782(3) 0.0418(14) Uani 1 1 d . . .
C7A C 0.2207(4) -0.6317(5) -0.6293(3) 0.0518(17) Uani 1 1 d . . .
H7AA H 0.1955 -0.6466 -0.6801 0.062 Uiso 1 1 calc R . .
C8A C 0.2429(4) -0.5335(5) -0.6076(3) 0.0476(16) Uani 1 1 d . . .
H8AA H 0.2341 -0.4824 -0.6426 0.057 Uiso 1 1 calc R . .
C9A C 0.2797(3) -0.5130(4) -0.5303(3) 0.0331(12) Uani 1 1 d . . .
C1A C 0.2728(3) -0.6814(4) -0.5001(3) 0.0325(12) Uani 1 1 d . . .
C10A C 0.3047(3) -0.4135(4) -0.4970(3) 0.0321(12) Uani 1 1 d . . .
C11A C 0.3294(4) -0.2505(4) -0.4774(3) 0.0385(13) Uani 1 1 d . . .
C12A C 0.3397(4) -0.1470(5) -0.4806(4) 0.0497(16) Uani 1 1 d . . .
H12B H 0.3236 -0.1137 -0.5262 0.060 Uiso 1 1 calc R . .
C13A C 0.3743(4) -0.0957(5) -0.4147(4) 0.0570(18) Uani 1 1 d . . .
H13B H 0.3817 -0.0261 -0.4153 0.068 Uiso 1 1 calc R . .
C14A C 0.3987(4) -0.1453(5) -0.3465(4) 0.0542(17) Uani 1 1 d . . .
H14B H 0.4229 -0.1079 -0.3025 0.065 Uiso 1 1 calc R . .
C15A C 0.3883(4) -0.2472(5) -0.3420(3) 0.0479(16) Uani 1 1 d . . .
H15B H 0.4045 -0.2793 -0.2960 0.057 Uiso 1 1 calc R . .
C16A C 0.3525(4) -0.3015(4) -0.4086(3) 0.0381(13) Uani 1 1 d . . .
C47 C 0.6839(7) -0.1916(9) -0.2457(5) 0.124(4) Uani 1 1 d . . .
H47A H 0.6346 -0.1827 -0.2317 0.149 Uiso 1 1 calc R . .
H47B H 0.6732 -0.2488 -0.2785 0.149 Uiso 1 1 calc R . .
H47C H 0.6909 -0.1321 -0.2711 0.149 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
N1A Ni1 N1 165.85(13) . . ?
N1A Ni1 N2A 78.51(7) . . ?
N1 Ni1 N2A 114.30(13) . . ?
N1A Ni1 N3 97.36(12) . . ?
N1 Ni1 N3 77.40(17) . . ?
N2A Ni1 N3 90.00(12) . . ?
N1A Ni1 N2 108.46(14) . . ?
N1 Ni1 N2 77.68(18) . . ?
N2A Ni1 N2 94.03(14) . . ?
N3 Ni1 N2 154.16(16) . . ?
N1A Ni1 N3A 76.79(7) . . ?
N1 Ni1 N3A 90.30(13) . . ?
N2A Ni1 N3A 155.30(10) . . ?
N3 Ni1 N3A 93.42(12) . . ?
N2 Ni1 N3A 93.46(14) . . ?
C47 O3 H47 120.2 . . ?
C17 N2 C2 117.3(5) . . ?
C17 N2 Ni1 127.0(4) . . ?
C2 N2 Ni1 110.2(4) . . ?
C9 N1 C1 121.2(5) . . ?
C9 N1 Ni1 119.6(3) . . ?
C1 N1 Ni1 118.1(4) . . ?
C10 N3 C16 104.9(4) . . ?
C10 N3 Ni1 111.7(3) . . ?
C16 N3 Ni1 142.9(3) . . ?
C10 N4 C11 106.8(3) . . ?
C10 N4 H100 122.1 . . ?
C11 N4 H100 130.3 . . ?
C17A N2A C2A 120.1(4) . . ?
C17A N2A Ni1 125.7(3) . . ?
C2A N2A Ni1 112.1(2) . . ?
C9A N1A C1A 121.1(3) . . ?
C9A N1A Ni1 121.0(3) . . ?
C1A N1A Ni1 117.7(2) . . ?
C10A N3A C16A 105.9(3) . . ?
C10A N3A Ni1 110.4(3) . . ?
C16A N3A Ni1 143.8(3) . . ?
C10A N4A C11A 107.6(3) . . ?
C10A N4A H200 122.6 . . ?
C11A N4A H200 129.7 . . ?
C22 C23 C18 120.2(8) . . ?
C22 C23 H23A 119.9 . . ?
C18 C23 H23A 119.9 . . ?
C21 C22 C23 119.8(8) . . ?
C21 C22 H22A 120.1 . . ?
C23 C22 H22A 120.1 . . ?
C22 C21 C20 120.3(8) . . ?
C22 C21 H21A 119.8 . . ?
C20 C21 H21A 119.8 . . ?
C19 C20 C21 119.8(9) . . ?
C19 C20 H20A 120.1 . . ?
C21 C20 H20A 120.1 . . ?
C18 C19 C20 120.4(8) . . ?
C18 C19 H19A 119.8 . . ?
C20 C19 H19A 119.8 . . ?
C19 C18 C23 119.4(6) . . ?
C19 C18 C17 120.6(6) . . ?
C23 C18 C17 119.8(6) . . ?
O1 C17 N2 126.3(5) . . ?
O1 C17 C18 117.2(6) . . ?
N2 C17 C18 116.6(5) . . ?
C3 C2 N2 127.6(6) . . ?
C3 C2 C1 116.0(6) . . ?
N2 C2 C1 116.2(5) . . ?
C2 C3 C4 120.9(7) . . ?
C2 C3 H3A 119.5 . . ?
C4 C3 H3A 119.5 . . ?
C5 C4 C3 123.3(6) . . ?
C5 C4 H4B 118.4 . . ?
C3 C4 H4B 118.4 . . ?
C4 C5 C6 118.3(6) . . ?
C4 C5 H5A 120.9 . . ?
C6 C5 H5A 120.9 . . ?
C5 C6 C7 124.7(6) . . ?
C5 C6 C1 118.8(6) . . ?
C7 C6 C1 116.5(5) . . ?
C8 C7 C6 120.5(5) . . ?
C8 C7 H7A 119.7 . . ?
C6 C7 H7A 119.7 . . ?
C7 C8 C9 119.4(6) . . ?
C7 C8 H8A 120.3 . . ?
C9 C8 H8A 120.3 . . ?
N1 C9 C8 121.2(5) . . ?
N1 C9 C10 111.9(4) . . ?
C8 C9 C10 126.9(5) . . ?
N1 C1 C2 116.2(5) . . ?
N1 C1 C6 121.1(5) . . ?
C2 C1 C6 122.6(5) . . ?
N3 C10 N4 113.9(4) . . ?
N3 C10 C9 118.7(5) . . ?
N4 C10 C9 127.2(4) . . ?
N4 C11 C12 131.7(5) . . ?
N4 C11 C16 106.0(4) . . ?
C12 C11 C16 122.3(5) . . ?
C13 C12 C11 116.6(6) . . ?
C13 C12 H12A 121.7 . . ?
C11 C12 H12A 121.7 . . ?
C12 C13 C14 122.5(6) . . ?
C12 C13 H13A 118.8 . . ?
C14 C13 H13A 118.8 . . ?
C15 C14 C13 120.1(6) . . ?
C15 C14 H14A 119.9 . . ?
C13 C14 H14A 119.9 . . ?
C14 C15 C16 118.9(5) . . ?
C14 C15 H15A 120.5 . . ?
C16 C15 H15A 120.5 . . ?
C15 C16 N3 132.0(5) . . ?
C15 C16 C11 119.5(5) . . ?
N3 C16 C11 108.5(4) . . ?
C18A C23A C22A 120.7(5) . . ?
C18A C23A H23B 119.6 . . ?
C22A C23A H23B 119.6 . . ?
C21A C22A C23A 120.0(6) . . ?
C21A C22A H22B 120.0 . . ?
C23A C22A H22B 120.0 . . ?
C22A C21A C20A 119.4(6) . . ?
C22A C21A H21B 120.3 . . ?
C20A C21A H21B 120.3 . . ?
C21A C20A C19A 119.9(6) . . ?
C21A C20A H20B 120.1 . . ?
C19A C20A H20B 120.1 . . ?
C18A C19A C20A 121.2(6) . . ?
C18A C19A H19B 119.4 . . ?
C20A C19A H19B 119.4 . . ?
C19A C18A C23A 118.6(5) . . ?
C19A C18A C17A 121.4(5) . . ?
C23A C18A C17A 119.9(5) . . ?
O1A C17A N2A 126.3(5) . . ?
O1A C17A C18A 117.0(5) . . ?
N2A C17A C18A 116.7(4) . . ?
C3A C2A N2A 128.5(5) . . ?
C3A C2A C1A 117.1(5) . . ?
N2A C2A C1A 114.2(4) . . ?
C2A C3A C4A 121.5(6) . . ?
C2A C3A H3AA 119.2 . . ?
C4A C3A H3AA 119.2 . . ?
C5A C4A C3A 122.0(6) . . ?
C5A C4A H4AB 119.0 . . ?
C3A C4A H4AB 119.0 . . ?
C4A C5A C6A 119.9(6) . . ?
C4A C5A H5AA 120.0 . . ?
C6A C5A H5AA 120.0 . . ?
C7A C6A C5A 126.5(6) . . ?
C7A C6A C1A 116.2(5) . . ?
C5A C6A C1A 117.3(6) . . ?
C8A C7A C6A 122.4(5) . . ?
C8A C7A H7AA 118.8 . . ?
C6A C7A H7AA 118.8 . . ?
C7A C8A C9A 117.5(5) . . ?
C7A C8A H8AA 121.3 . . ?
C9A C8A H8AA 121.3 . . ?
N1A C9A C8A 122.2(5) . . ?
N1A C9A C10A 112.6(4) . . ?
C8A C9A C10A 125.2(5) . . ?
N1A C1A C2A 117.4(4) . . ?
N1A C1A C6A 120.5(5) . . ?
C2A C1A C6A 122.1(5) . . ?
N3A C10A N4A 112.1(4) . . ?
N3A C10A C9A 119.2(4) . . ?
N4A C10A C9A 128.7(4) . . ?
N4A C11A C12A 132.3(5) . . ?
N4A C11A C16A 106.1(5) . . ?
C12A C11A C16A 121.6(6) . . ?
C13A C12A C11A 117.7(6) . . ?
C13A C12A H12B 121.2 . . ?
C11A C12A H12B 121.2 . . ?
C12A C13A C14A 121.3(6) . . ?
C12A C13A H13B 119.3 . . ?
C14A C13A H13B 119.3 . . ?
C15A C14A C13A 122.1(6) . . ?
C15A C14A H14B 119.0 . . ?
C13A C14A H14B 119.0 . . ?
C14A C15A C16A 117.8(6) . . ?
C14A C15A H15B 121.1 . . ?
C16A C15A H15B 121.1 . . ?
C15A C16A N3A 132.0(5) . . ?
C15A C16A C11A 119.5(5) . . ?
N3A C16A C11A 108.4(5) . . ?
O3 C47 H47A 109.5 . . ?
O3 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
O3 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
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
Ni1 N1A 1.999(2) . ?
Ni1 N1 2.014(4) . ?
Ni1 N2A 2.137(2) . ?
Ni1 N3 2.139(4) . ?
Ni1 N2 2.185(5) . ?
Ni1 N3A 2.189(2) . ?
O1 C17 1.257(7) . ?
O1A C17A 1.257(6) . ?
O3 C47 1.398(10) . ?
O3 H47 0.9317 . ?
N2 C17 1.332(7) . ?
N2 C2 1.407(7) . ?
N1 C9 1.323(7) . ?
N1 C1 1.351(7) . ?
N3 C10 1.323(6) . ?
N3 C16 1.393(7) . ?
N4 C10 1.343(6) . ?
N4 C11 1.375(6) . ?
N4 H100 0.8892 . ?
N2A C17A 1.321(6) . ?
N2A C2A 1.414(5) . ?
N1A C9A 1.315(5) . ?
N1A C1A 1.347(6) . ?
N3A C10A 1.326(5) . ?
N3A C16A 1.392(6) . ?
N4A C10A 1.360(5) . ?
N4A C11A 1.367(6) . ?
N4A H200 0.8937 . ?
C23 C22 1.380(10) . ?
C23 C18 1.393(8) . ?
C23 H23A 0.9300 . ?
C22 C21 1.364(13) . ?
C22 H22A 0.9300 . ?
C21 C20 1.391(13) . ?
C21 H21A 0.9300 . ?
C20 C19 1.372(10) . ?
C20 H20A 0.9300 . ?
C19 C18 1.372(9) . ?
C19 H19A 0.9300 . ?
C18 C17 1.492(8) . ?
C2 C3 1.381(8) . ?
C2 C1 1.419(8) . ?
C3 C4 1.407(9) . ?
C3 H3A 0.9300 . ?
C4 C5 1.360(10) . ?
C4 H4B 0.9300 . ?
C5 C6 1.398(9) . ?
C5 H5A 0.9300 . ?
C6 C7 1.421(9) . ?
C6 C1 1.424(8) . ?
C7 C8 1.364(8) . ?
C7 H7A 0.9300 . ?
C8 C9 1.403(7) . ?
C8 H8A 0.9300 . ?
C9 C10 1.466(7) . ?
C11 C12 1.382(8) . ?
C11 C16 1.415(7) . ?
C12 C13 1.372(9) . ?
C12 H12A 0.9300 . ?
C13 C14 1.411(9) . ?
C13 H13A 0.9300 . ?
C14 C15 1.375(8) . ?
C14 H14A 0.9300 . ?
C15 C16 1.387(7) . ?
C15 H15A 0.9300 . ?
C23A C18A 1.379(8) . ?
C23A C22A 1.386(8) . ?
C23A H23B 0.9300 . ?
C22A C21A 1.377(9) . ?
C22A H22B 0.9300 . ?
C21A C20A 1.380(10) . ?
C21A H21B 0.9300 . ?
C20A C19A 1.381(9) . ?
C20A H20B 0.9300 . ?
C19A C18A 1.371(8) . ?
C19A H19B 0.9300 . ?
C18A C17A 1.513(7) . ?
C2A C3A 1.369(8) . ?
C2A C1A 1.418(7) . ?
C3A C4A 1.404(8) . ?
C3A H3AA 0.9300 . ?
C4A C5A 1.364(9) . ?
C4A H4AB 0.9300 . ?
C5A C6A 1.407(9) . ?
C5A H5AA 0.9300 . ?
C6A C7A 1.386(8) . ?
C6A C1A 1.445(7) . ?
C7A C8A 1.370(9) . ?
C7A H7AA 0.9300 . ?
C8A C9A 1.408(7) . ?
C8A H8AA 0.9300 . ?
C9A C10A 1.453(7) . ?
C11A C12A 1.384(8) . ?
C11A C16A 1.411(7) . ?
C12A C13A 1.361(9) . ?
C12A H12B 0.9300 . ?
C13A C14A 1.389(9) . ?
C13A H13B 0.9300 . ?
C14A C15A 1.367(8) . ?
C14A H14B 0.9300 . ?
C15A C16A 1.392(8) . ?
C15A H15B 0.9300 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
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
N1A Ni1 N2 C17 -51.0(5) . . . . ?
N1 Ni1 N2 C17 142.2(5) . . . . ?
N2A Ni1 N2 C17 28.2(4) . . . . ?
N3 Ni1 N2 C17 126.5(5) . . . . ?
N3A Ni1 N2 C17 -128.3(4) . . . . ?
N1A Ni1 N2 C2 156.1(3) . . . . ?
N1 Ni1 N2 C2 -10.6(3) . . . . ?
N2A Ni1 N2 C2 -124.6(3) . . . . ?
N3 Ni1 N2 C2 -26.3(6) . . . . ?
N3A Ni1 N2 C2 78.9(3) . . . . ?
N1A Ni1 N1 C9 61.9(8) . . . . ?
N2A Ni1 N1 C9 -91.8(4) . . . . ?
N3 Ni1 N1 C9 -7.6(4) . . . . ?
N2 Ni1 N1 C9 179.3(4) . . . . ?
N3A Ni1 N1 C9 85.8(4) . . . . ?
N1A Ni1 N1 C1 -106.4(6) . . . . ?
N2A Ni1 N1 C1 99.9(4) . . . . ?
N3 Ni1 N1 C1 -175.9(4) . . . . ?
N2 Ni1 N1 C1 11.0(4) . . . . ?
N3A Ni1 N1 C1 -82.5(4) . . . . ?
N1A Ni1 N3 C10 -163.0(3) . . . . ?
N1 Ni1 N3 C10 3.6(3) . . . . ?
N2A Ni1 N3 C10 118.5(3) . . . . ?
N2 Ni1 N3 C10 19.3(6) . . . . ?
N3A Ni1 N3 C10 -85.9(3) . . . . ?
N1A Ni1 N3 C16 27.0(6) . . . . ?
N1 Ni1 N3 C16 -166.3(6) . . . . ?
N2A Ni1 N3 C16 -51.4(5) . . . . ?
N2 Ni1 N3 C16 -150.7(5) . . . . ?
N3A Ni1 N3 C16 104.1(5) . . . . ?
N1A Ni1 N2A C17A 161.9(3) . . . . ?
N1 Ni1 N2A C17A -24.4(3) . . . . ?
N3 Ni1 N2A C17A -100.6(3) . . . . ?
N2 Ni1 N2A C17A 53.9(3) . . . . ?
N3A Ni1 N2A C17A 161.2(3) . . . . ?
N1A Ni1 N2A C2A -1.4(3) . . . . ?
N1 Ni1 N2A C2A 172.2(3) . . . . ?
N3 Ni1 N2A C2A 96.1(3) . . . . ?
N2 Ni1 N2A C2A -109.5(3) . . . . ?
N3A Ni1 N2A C2A -2.1(4) . . . . ?
N1 Ni1 N1A C9A 22.6(7) . . . . ?
N2A Ni1 N1A C9A 178.3(3) . . . . ?
N3 Ni1 N1A C9A 89.8(3) . . . . ?
N2 Ni1 N1A C9A -91.3(3) . . . . ?
N3A Ni1 N1A C9A -2.0(3) . . . . ?
N1 Ni1 N1A C1A -152.8(6) . . . . ?
N2A Ni1 N1A C1A 2.9(3) . . . . ?
N3 Ni1 N1A C1A -85.6(3) . . . . ?
N2 Ni1 N1A C1A 93.3(3) . . . . ?
N3A Ni1 N1A C1A -177.4(3) . . . . ?
N1A Ni1 N3A C10A 0.8(3) . . . . ?
N1 Ni1 N3A C10A -173.3(3) . . . . ?
N2A Ni1 N3A C10A 1.5(4) . . . . ?
N3 Ni1 N3A C10A -95.9(3) . . . . ?
N2 Ni1 N3A C10A 109.0(3) . . . . ?
N1A Ni1 N3A C16A 179.9(4) . . . . ?
N1 Ni1 N3A C16A 5.7(5) . . . . ?
N2A Ni1 N3A C16A -179.5(4) . . . . ?
N3 Ni1 N3A C16A 83.1(4) . . . . ?
N2 Ni1 N3A C16A -72.0(4) . . . . ?
C18 C23 C22 C21 0.9(11) . . . . ?
C23 C22 C21 C20 0.4(12) . . . . ?
C22 C21 C20 C19 -2.8(12) . . . . ?
C21 C20 C19 C18 3.9(11) . . . . ?
C20 C19 C18 C23 -2.5(10) . . . . ?
C20 C19 C18 C17 -177.4(6) . . . . ?
C22 C23 C18 C19 0.1(9) . . . . ?
C22 C23 C18 C17 175.0(6) . . . . ?
C2 N2 C17 O1 11.0(9) . . . . ?
Ni1 N2 C17 O1 -140.1(5) . . . . ?
C2 N2 C17 C18 -168.9(5) . . . . ?
Ni1 N2 C17 C18 40.0(7) . . . . ?
C19 C18 C17 O1 45.6(8) . . . . ?
C23 C18 C17 O1 -129.2(6) . . . . ?
C19 C18 C17 N2 -134.4(6) . . . . ?
C23 C18 C17 N2 50.7(8) . . . . ?
C17 N2 C2 C3 38.6(8) . . . . ?
Ni1 N2 C2 C3 -165.7(5) . . . . ?
C17 N2 C2 C1 -146.3(5) . . . . ?
Ni1 N2 C2 C1 9.4(6) . . . . ?
N2 C2 C3 C4 177.2(6) . . . . ?
C1 C2 C3 C4 2.1(9) . . . . ?
C2 C3 C4 C5 -0.5(11) . . . . ?
C3 C4 C5 C6 -1.5(10) . . . . ?
C4 C5 C6 C7 -177.0(6) . . . . ?
C4 C5 C6 C1 1.7(9) . . . . ?
C5 C6 C7 C8 177.5(6) . . . . ?
C1 C6 C7 C8 -1.2(8) . . . . ?
C6 C7 C8 C9 -1.4(9) . . . . ?
C1 N1 C9 C8 -2.0(8) . . . . ?
Ni1 N1 C9 C8 -169.9(4) . . . . ?
C1 N1 C9 C10 177.6(4) . . . . ?
Ni1 N1 C9 C10 9.6(6) . . . . ?
C7 C8 C9 N1 3.1(8) . . . . ?
C7 C8 C9 C10 -176.4(5) . . . . ?
C9 N1 C1 C2 -177.4(5) . . . . ?
Ni1 N1 C1 C2 -9.3(6) . . . . ?
C9 N1 C1 C6 -0.7(8) . . . . ?
Ni1 N1 C1 C6 167.4(4) . . . . ?
C3 C2 C1 N1 174.7(5) . . . . ?
N2 C2 C1 N1 -0.9(7) . . . . ?
C3 C2 C1 C6 -1.9(8) . . . . ?
N2 C2 C1 C6 -177.6(5) . . . . ?
C5 C6 C1 N1 -176.4(5) . . . . ?
C7 C6 C1 N1 2.3(8) . . . . ?
C5 C6 C1 C2 0.0(8) . . . . ?
C7 C6 C1 C2 178.8(5) . . . . ?
C16 N3 C10 N4 -1.0(5) . . . . ?
Ni1 N3 C10 N4 -174.7(3) . . . . ?
C16 N3 C10 C9 173.9(5) . . . . ?
Ni1 N3 C10 C9 0.2(6) . . . . ?
C11 N4 C10 N3 0.6(5) . . . . ?
C11 N4 C10 C9 -173.8(5) . . . . ?
N1 C9 C10 N3 -6.1(7) . . . . ?
C8 C9 C10 N3 173.4(5) . . . . ?
N1 C9 C10 N4 168.0(4) . . . . ?
C8 C9 C10 N4 -12.5(9) . . . . ?
C10 N4 C11 C12 -179.7(6) . . . . ?
C10 N4 C11 C16 0.1(5) . . . . ?
N4 C11 C12 C13 -179.0(5) . . . . ?
C16 C11 C12 C13 1.3(9) . . . . ?
C11 C12 C13 C14 -1.7(9) . . . . ?
C12 C13 C14 C15 1.1(10) . . . . ?
C13 C14 C15 C16 -0.1(8) . . . . ?
C14 C15 C16 N3 -179.6(5) . . . . ?
C14 C15 C16 C11 -0.3(8) . . . . ?
C10 N3 C16 C15 -179.7(6) . . . . ?
Ni1 N3 C16 C15 -9.3(10) . . . . ?
C10 N3 C16 C11 1.0(6) . . . . ?
Ni1 N3 C16 C11 171.3(4) . . . . ?
N4 C11 C16 C15 179.9(4) . . . . ?
C12 C11 C16 C15 -0.3(8) . . . . ?
N4 C11 C16 N3 -0.6(5) . . . . ?
C12 C11 C16 N3 179.2(5) . . . . ?
C18A C23A C22A C21A 2.4(9) . . . . ?
C23A C22A C21A C20A -3.0(10) . . . . ?
C22A C21A C20A C19A 1.4(10) . . . . ?
C21A C20A C19A C18A 0.9(10) . . . . ?
C20A C19A C18A C23A -1.5(9) . . . . ?
C20A C19A C18A C17A -178.5(6) . . . . ?
C22A C23A C18A C19A -0.1(8) . . . . ?
C22A C23A C18A C17A 176.9(5) . . . . ?
C2A N2A C17A O1A 7.9(7) . . . . ?
Ni1 N2A C17A O1A -154.2(4) . . . . ?
C2A N2A C17A C18A -169.3(4) . . . . ?
Ni1 N2A C17A C18A 28.5(5) . . . . ?
C19A C18A C17A O1A 65.0(7) . . . . ?
C23A C18A C17A O1A -111.9(6) . . . . ?
C19A C18A C17A N2A -117.5(6) . . . . ?
C23A C18A C17A N2A 65.6(6) . . . . ?
C17A N2A C2A C3A 20.9(7) . . . . ?
Ni1 N2A C2A C3A -174.7(5) . . . . ?
C17A N2A C2A C1A -164.5(4) . . . . ?
Ni1 N2A C2A C1A -0.1(5) . . . . ?
N2A C2A C3A C4A 177.1(5) . . . . ?
C1A C2A C3A C4A 2.6(8) . . . . ?
C2A C3A C4A C5A -1.2(10) . . . . ?
C3A C4A C5A C6A 0.1(10) . . . . ?
C4A C5A C6A C7A -178.1(6) . . . . ?
C4A C5A C6A C1A -0.5(9) . . . . ?
C5A C6A C7A C8A 178.5(6) . . . . ?
C1A C6A C7A C8A 0.8(9) . . . . ?
C6A C7A C8A C9A -1.0(9) . . . . ?
C1A N1A C9A C8A -1.6(7) . . . . ?
Ni1 N1A C9A C8A -176.9(4) . . . . ?
C1A N1A C9A C10A 177.9(4) . . . . ?
Ni1 N1A C9A C10A 2.7(5) . . . . ?
C7A C8A C9A N1A 1.4(9) . . . . ?
C7A C8A C9A C10A -178.1(5) . . . . ?
C9A N1A C1A C2A -179.3(4) . . . . ?
Ni1 N1A C1A C2A -3.9(5) . . . . ?
C9A N1A C1A C6A 1.4(6) . . . . ?
Ni1 N1A C1A C6A 176.8(4) . . . . ?
C3A C2A C1A N1A 177.8(4) . . . . ?
N2A C2A C1A N1A 2.5(6) . . . . ?
C3A C2A C1A C6A -3.0(8) . . . . ?
N2A C2A C1A C6A -178.2(4) . . . . ?
C7A C6A C1A N1A -1.0(7) . . . . ?
C5A C6A C1A N1A -178.9(5) . . . . ?
C7A C6A C1A C2A 179.8(5) . . . . ?
C5A C6A C1A C2A 1.9(8) . . . . ?
C16A N3A C10A N4A -0.4(5) . . . . ?
Ni1 N3A C10A N4A 179.0(2) . . . . ?
C16A N3A C10A C9A -179.2(4) . . . . ?
Ni1 N3A C10A C9A 0.2(5) . . . . ?
C11A N4A C10A N3A 0.6(5) . . . . ?
C11A N4A C10A C9A 179.2(5) . . . . ?
N1A C9A C10A N3A -1.8(6) . . . . ?
C8A C9A C10A N3A 177.7(5) . . . . ?
N1A C9A C10A N4A 179.7(4) . . . . ?
C8A C9A C10A N4A -0.8(9) . . . . ?
C10A N4A C11A C12A 178.9(6) . . . . ?
C10A N4A C11A C16A -0.5(5) . . . . ?
N4A C11A C12A C13A -178.4(5) . . . . ?
C16A C11A C12A C13A 0.9(9) . . . . ?
C11A C12A C13A C14A 0.2(10) . . . . ?
C12A C13A C14A C15A -0.9(10) . . . . ?
C13A C14A C15A C16A 0.5(10) . . . . ?
C14A C15A C16A N3A 177.9(5) . . . . ?
C14A C15A C16A C11A 0.6(9) . . . . ?
C10A N3A C16A C15A -177.5(6) . . . . ?
Ni1 N3A C16A C15A 3.5(9) . . . . ?
C10A N3A C16A C11A 0.1(5) . . . . ?
Ni1 N3A C16A C11A -178.9(3) . . . . ?
N4A C11A C16A C15A 178.2(5) . . . . ?
C12A C11A C16A C15A -1.3(8) . . . . ?
N4A C11A C16A N3A 0.2(5) . . . . ?
C12A C11A C16A N3A -179.2(5) . . . . ?
