#------------------------------------------------------------------------------
#$Date: 2018-09-26 06:29:44 +0300 (Wed, 26 Sep 2018) $
#$Revision: 211175 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/23/8102399.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_8102399
loop_
_publ_author_name
'Feng-Mei Nie'
'Zhen Li'
'Zhi-Yun Dong'
'Yong-Li Yang'
_publ_section_title
;
 Crystal structure of
 (isonicotinato-O,O')-[tris(2-benzimdazolyl-N,N',N''-methyl)amine-N]nickel(II)
 perchlorate --- methanol --- hydrate, [NiN(C24H21N6)(C6H4NO2)]ClO4
 · CH3OH · H2O
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              437
_journal_volume                  224
_journal_year                    2009
_chemical_formula_sum            'C31 H31 Cl N8 Ni O8'
_chemical_formula_weight         737.80
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                112.4705(7)
_cell_angle_beta                 106.8940(9)
_cell_angle_gamma                105.3617(8)
_cell_formula_units_Z            2
_cell_length_a                   12.5278(2)
_cell_length_b                   13.0415(2)
_cell_length_c                   13.7119(3)
_cell_measurement_reflns_used    21787
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      3.395
_cell_volume                     1792.83(6)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD (Nonius B. V., 1998)'
_computing_data_reduction
'HKL Denzo (Otwinowski & Minor, 1997) & maXus (Mackay et al., 1998)'
_computing_molecular_graphics    'Bruker SHELXTL V5.1 (Sheldrick, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0.76
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       CCD
_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  0.0510
_diffrn_reflns_av_sigmaI/netI    0.0448
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            41396
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.41
_exptl_absorpt_coefficient_mu    0.674
_exptl_absorpt_correction_T_max  0.860
_exptl_absorpt_correction_T_min  0.821
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(Blessing, 1995, 1997)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.773
_refine_diff_density_min         -0.827
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       0.004(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         8101
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.0570
_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)+(0.1076P)²+0.7472P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1583
_refine_ls_wR_factor_ref         0.1753
_reflns_number_gt                5915
_reflns_number_total             8101
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2497.cff
_cod_data_source_block           last
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'TRICLINIC' changed to 'triclinic'
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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_database_code               8102399
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni -0.05382(4) 0.12844(3) 0.20994(3) 0.03479(16) Uani 1 1 d . . .
Cl1 Cl -0.25189(16) 0.35884(15) 0.83518(14) 0.0969(5) Uani 1 1 d . . .
O1 O -0.0336(3) -0.0472(2) 0.1504(2) 0.0509(6) Uani 1 1 d . . .
O2 O -0.0731(2) 0.0340(2) 0.3002(2) 0.0467(6) Uani 1 1 d . . .
O3 O -0.2605(11) 0.2464(7) 0.7450(9) 0.261(5) Uani 1 1 d . . .
O4 O -0.2025(10) 0.3558(7) 0.9261(6) 0.264(6) Uani 1 1 d . . .
O5 O -0.3718(8) 0.3340(12) 0.8101(12) 0.292(7) Uani 1 1 d . . .
O6 O -0.2062(5) 0.4478(5) 0.8112(6) 0.145(2) Uani 1 1 d . . .
O7 O -0.4116(6) 0.0198(5) 0.7051(5) 0.155(2) Uani 1 1 d . . .
H7 H -0.3710 0.0884 0.7185 0.232 Uiso 1 1 calc R . .
N1 N -0.1113(4) -0.3733(3) 0.2627(4) 0.0720(11) Uani 1 1 d . . .
N2 N 0.1344(3) 0.2179(2) 0.2800(2) 0.0431(6) Uani 1 1 d . . .
N3 N 0.2975(3) 0.3153(3) 0.2652(3) 0.0614(9) Uani 1 1 d . . .
H3 H 0.3405 0.3511 0.2393 0.074 Uiso 1 1 calc R . .
N4 N -0.0897(2) 0.2694(2) 0.2953(2) 0.0371(6) Uani 1 1 d . . .
N5 N -0.1178(3) 0.4338(2) 0.3093(2) 0.0421(6) Uani 1 1 d . . .
H5 H -0.1203 0.4922 0.2953 0.051 Uiso 1 1 calc R . .
N6 N -0.2270(3) 0.0330(2) 0.0750(3) 0.0448(6) Uani 1 1 d . . .
N7 N -0.3537(3) -0.0178(3) -0.1040(3) 0.0621(9) Uani 1 1 d . . .
H7A H -0.3792 -0.0185 -0.1697 0.075 Uiso 1 1 calc R . .
N8 N -0.0346(3) 0.2210(2) 0.1036(2) 0.0391(6) Uani 1 1 d . . .
C1 C -0.1200(8) -0.1815(5) 0.3166(6) 0.124(3) Uani 1 1 d . . .
H1 H -0.1410 -0.1236 0.3618 0.149 Uiso 1 1 calc R . .
C2 C -0.1358(9) -0.2876(6) 0.3232(7) 0.144(4) Uani 1 1 d . . .
H2 H -0.1660 -0.2973 0.3750 0.173 Uiso 1 1 calc R . .
C3 C -0.0638(6) -0.3543(4) 0.1957(5) 0.0920(19) Uani 1 1 d . . .
H3A H -0.0418 -0.4132 0.1535 0.110 Uiso 1 1 calc R . .
C4 C -0.0436(6) -0.2508(4) 0.1833(5) 0.0890(18) Uani 1 1 d . . .
H4 H -0.0093 -0.2416 0.1337 0.107 Uiso 1 1 calc R . .
C5 C -0.0745(4) -0.1631(3) 0.2446(3) 0.0470(8) Uani 1 1 d . . .
C6 C -0.0584(3) -0.0516(3) 0.2315(3) 0.0421(7) Uani 1 1 d . . .
C7 C 0.2399(3) 0.2409(3) 0.3706(3) 0.0518(8) Uani 1 1 d . . .
C8 C 0.2530(4) 0.2114(5) 0.4590(4) 0.0694(12) Uani 1 1 d . . .
H8A H 0.1852 0.1693 0.4654 0.083 Uiso 1 1 calc R . .
C9 C 0.3724(5) 0.2478(6) 0.5372(5) 0.0994(19) Uani 1 1 d . . .
H9 H 0.3850 0.2320 0.5993 0.119 Uiso 1 1 calc R . .
C10 C 0.4734(5) 0.3069(8) 0.5259(6) 0.114(2) Uani 1 1 d . . .
H10 H 0.5519 0.3275 0.5792 0.137 Uiso 1 1 calc R . .
C11 C 0.4617(5) 0.3356(6) 0.4399(5) 0.1000(19) Uani 1 1 d . . .
H11 H 0.5301 0.3762 0.4333 0.120 Uiso 1 1 calc R . .
C12 C 0.3423(4) 0.3018(4) 0.3612(4) 0.0630(10) Uani 1 1 d . . .
C13 C 0.1742(3) 0.2623(3) 0.2193(3) 0.0451(8) Uani 1 1 d . . .
C14 C 0.0885(3) 0.2453(3) 0.1066(3) 0.0493(8) Uani 1 1 d . . .
H14A H 0.1189 0.3185 0.1011 0.059 Uiso 1 1 calc R . .
H14B H 0.0837 0.1771 0.0404 0.059 Uiso 1 1 calc R . .
C15 C -0.1471(3) 0.4128(3) 0.3915(3) 0.0388(7) Uani 1 1 d . . .
C16 C -0.1875(3) 0.4719(3) 0.4710(3) 0.0511(9) Uani 1 1 d . . .
H16 H -0.1994 0.5412 0.4772 0.061 Uiso 1 1 calc R . .
C17 C -0.2093(4) 0.4236(4) 0.5398(3) 0.0577(10) Uani 1 1 d . . .
H17 H -0.2365 0.4611 0.5940 0.069 Uiso 1 1 calc R . .
C18 C -0.1916(4) 0.3188(4) 0.5310(3) 0.0573(9) Uani 1 1 d . . .
H18 H -0.2061 0.2895 0.5801 0.069 Uiso 1 1 calc R . .
C19 C -0.1532(4) 0.2592(3) 0.4514(3) 0.0505(8) Uani 1 1 d . . .
H19 H -0.1435 0.1888 0.4442 0.061 Uiso 1 1 calc R . .
C20 C -0.1293(3) 0.3078(3) 0.3817(3) 0.0366(6) Uani 1 1 d . . .
C21 C -0.0846(3) 0.3468(3) 0.2554(3) 0.0373(7) Uani 1 1 d . . .
C22 C -0.0459(4) 0.3375(3) 0.1607(3) 0.0507(9) Uani 1 1 d . . .
H22A H 0.0328 0.4060 0.1938 0.061 Uiso 1 1 calc R . .
H22B H -0.1058 0.3430 0.1018 0.061 Uiso 1 1 calc R . .
C23 C -0.4219(4) -0.0870(4) -0.0708(4) 0.0634(11) Uani 1 1 d . . .
C24 C -0.5439(4) -0.1725(5) -0.1256(5) 0.0894(16) Uani 1 1 d . . .
H24 H -0.5978 -0.1947 -0.2007 0.107 Uiso 1 1 calc R . .
C25 C -0.5805(5) -0.2230(5) -0.0613(6) 0.0998(19) Uani 1 1 d . . .
H25 H -0.6612 -0.2814 -0.0955 0.120 Uiso 1 1 calc R . .
C26 C -0.5032(5) -0.1908(5) 0.0501(6) 0.0883(16) Uani 1 1 d . . .
H26 H -0.5329 -0.2269 0.0892 0.106 Uiso 1 1 calc R . .
C27 C -0.3814(4) -0.1051(4) 0.1055(5) 0.0671(11) Uani 1 1 d . . .
H27 H -0.3287 -0.0827 0.1811 0.081 Uiso 1 1 calc R . .
C28 C -0.3418(3) -0.0545(3) 0.0433(4) 0.0527(9) Uani 1 1 d . . .
C29 C -0.2398(3) 0.0514(3) -0.0147(3) 0.0471(8) Uani 1 1 d . . .
C30 C -0.1344(3) 0.1361(3) -0.0174(3) 0.0510(8) Uani 1 1 d . . .
H30A H -0.1033 0.0888 -0.0660 0.061 Uiso 1 1 calc R . .
H30B H -0.1625 0.1827 -0.0511 0.061 Uiso 1 1 calc R . .
C31 C -0.5256(12) -0.0248(13) 0.6222(11) 0.245(7) Uani 1 1 d . . .
H31A H -0.5614 0.0313 0.6464 0.367 Uiso 1 1 calc R . .
H31B H -0.5748 -0.1026 0.6107 0.367 Uiso 1 1 calc R . .
H31C H -0.5227 -0.0354 0.5500 0.367 Uiso 1 1 calc R . .
O1W O 0.4062(7) 0.4295(8) 0.1614(8) 0.210(3) Uani 1 1 d . . .
H1WB H 0.3813 0.3500 0.1136 0.315 Uiso 1 1 d RD . .
H1WA H 0.4609 0.4550 0.1369 0.315 Uiso 1 1 d RD . .
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'
Cl Cl 0.1484 0.1585 '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
N4 Ni1 N6 93.04(11) . . ?
N4 Ni1 N2 99.37(11) . . ?
N6 Ni1 N2 153.40(12) . . ?
N4 Ni1 O2 101.21(9) . . ?
N6 Ni1 O2 98.90(11) . . ?
N2 Ni1 O2 101.61(11) . . ?
N4 Ni1 O1 162.07(10) . . ?
N6 Ni1 O1 87.59(11) . . ?
N2 Ni1 O1 87.66(10) . . ?
O2 Ni1 O1 61.07(8) . . ?
N4 Ni1 N8 81.83(10) . . ?
N6 Ni1 N8 79.72(10) . . ?
N2 Ni1 N8 78.89(10) . . ?
O2 Ni1 N8 176.76(9) . . ?
O1 Ni1 N8 115.85(9) . . ?
N4 Ni1 C6 131.63(10) . . ?
N6 Ni1 C6 92.65(11) . . ?
N2 Ni1 C6 96.41(11) . . ?
O2 Ni1 C6 30.58(10) . . ?
O1 Ni1 C6 30.53(10) . . ?
N8 Ni1 C6 146.29(10) . . ?
O4 Cl1 O6 126.2(5) . . ?
O4 Cl1 O5 109.2(7) . . ?
O6 Cl1 O5 108.7(4) . . ?
O4 Cl1 O3 101.7(6) . . ?
O6 Cl1 O3 105.9(4) . . ?
O5 Cl1 O3 102.4(8) . . ?
C6 O1 Ni1 85.03(18) . . ?
C6 O2 Ni1 92.28(18) . . ?
C31 O7 H7 109.5 . . ?
C2 N1 C3 116.3(4) . . ?
C13 N2 C7 105.3(3) . . ?
C13 N2 Ni1 114.6(2) . . ?
C7 N2 Ni1 139.8(2) . . ?
C13 N3 C12 107.2(3) . . ?
C13 N3 H3 126.4 . . ?
C12 N3 H3 126.4 . . ?
C21 N4 C20 106.0(2) . . ?
C21 N4 Ni1 114.9(2) . . ?
C20 N4 Ni1 138.8(2) . . ?
C21 N5 C15 107.6(2) . . ?
C21 N5 H5 126.2 . . ?
C15 N5 H5 126.2 . . ?
C29 N6 C28 105.7(3) . . ?
C29 N6 Ni1 115.0(2) . . ?
C28 N6 Ni1 139.2(3) . . ?
C29 N7 C23 107.3(3) . . ?
C29 N7 H7A 126.3 . . ?
C23 N7 H7A 126.3 . . ?
C14 N8 C30 111.8(3) . . ?
C14 N8 C22 110.9(3) . . ?
C30 N8 C22 112.2(3) . . ?
C14 N8 Ni1 107.4(2) . . ?
C30 N8 Ni1 107.23(19) . . ?
C22 N8 Ni1 106.99(18) . . ?
C5 C1 C2 119.5(4) . . ?
C5 C1 H1 120.3 . . ?
C2 C1 H1 120.3 . . ?
N1 C2 C1 124.5(5) . . ?
N1 C2 H2 117.7 . . ?
C1 C2 H2 117.7 . . ?
N1 C3 C4 123.7(4) . . ?
N1 C3 H3A 118.2 . . ?
C4 C3 H3A 118.2 . . ?
C5 C4 C3 119.2(4) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C1 C5 C4 116.8(4) . . ?
C1 C5 C6 121.9(3) . . ?
C4 C5 C6 121.4(3) . . ?
O2 C6 O1 121.5(3) . . ?
O2 C6 C5 119.1(3) . . ?
O1 C6 C5 119.4(3) . . ?
O2 C6 Ni1 57.15(15) . . ?
O1 C6 Ni1 64.45(16) . . ?
C5 C6 Ni1 173.9(3) . . ?
C8 C7 C12 120.9(4) . . ?
C8 C7 N2 130.4(4) . . ?
C12 C7 N2 108.7(3) . . ?
C9 C8 C7 116.5(5) . . ?
C9 C8 H8A 121.8 . . ?
C7 C8 H8A 121.8 . . ?
C10 C9 C8 122.0(5) . . ?
C10 C9 H9 119.0 . . ?
C8 C9 H9 119.0 . . ?
C11 C10 C9 122.0(5) . . ?
C11 C10 H10 119.0 . . ?
C9 C10 H10 119.0 . . ?
C10 C11 C12 117.0(5) . . ?
C10 C11 H11 121.5 . . ?
C12 C11 H11 121.5 . . ?
N3 C12 C7 106.1(3) . . ?
N3 C12 C11 132.3(4) . . ?
C7 C12 C11 121.6(4) . . ?
N2 C13 N3 112.7(3) . . ?
N2 C13 C14 122.3(3) . . ?
N3 C13 C14 124.8(3) . . ?
N8 C14 C13 108.8(3) . . ?
N8 C14 H14A 109.9 . . ?
C13 C14 H14A 109.9 . . ?
N8 C14 H14B 109.9 . . ?
C13 C14 H14B 109.9 . . ?
H14A C14 H14B 108.3 . . ?
N5 C15 C16 133.0(3) . . ?
N5 C15 C20 105.4(3) . . ?
C16 C15 C20 121.6(3) . . ?
C17 C16 C15 117.0(3) . . ?
C17 C16 H16 121.5 . . ?
C15 C16 H16 121.5 . . ?
C16 C17 C18 121.9(3) . . ?
C16 C17 H17 119.1 . . ?
C18 C17 H17 119.1 . . ?
C19 C18 C17 121.3(4) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C18 C19 C20 117.6(3) . . ?
C18 C19 H19 121.2 . . ?
C20 C19 H19 121.2 . . ?
N4 C20 C19 131.0(3) . . ?
N4 C20 C15 108.4(3) . . ?
C19 C20 C15 120.7(3) . . ?
N4 C21 N5 112.7(3) . . ?
N4 C21 C22 123.1(3) . . ?
N5 C21 C22 124.2(3) . . ?
C21 C22 N8 112.4(2) . . ?
C21 C22 H22A 109.1 . . ?
N8 C22 H22A 109.1 . . ?
C21 C22 H22B 109.1 . . ?
N8 C22 H22B 109.1 . . ?
H22A C22 H22B 107.9 . . ?
N7 C23 C24 133.0(5) . . ?
N7 C23 C28 105.9(3) . . ?
C24 C23 C28 121.1(4) . . ?
C23 C24 C25 116.0(5) . . ?
C23 C24 H24 122.0 . . ?
C25 C24 H24 122.0 . . ?
C26 C25 C24 123.1(5) . . ?
C26 C25 H25 118.4 . . ?
C24 C25 H25 118.4 . . ?
C25 C26 C27 121.1(5) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 H26 119.4 . . ?
C28 C27 C26 117.1(5) . . ?
C28 C27 H27 121.4 . . ?
C26 C27 H27 121.4 . . ?
C27 C28 N6 130.4(4) . . ?
C27 C28 C23 121.5(4) . . ?
N6 C28 C23 108.1(3) . . ?
N6 C29 N7 113.0(3) . . ?
N6 C29 C30 122.3(3) . . ?
N7 C29 C30 124.6(3) . . ?
N8 C30 C29 109.8(3) . . ?
N8 C30 H30A 109.7 . . ?
C29 C30 H30A 109.7 . . ?
N8 C30 H30B 109.7 . . ?
C29 C30 H30B 109.7 . . ?
H30A C30 H30B 108.2 . . ?
O7 C31 H31A 109.5 . . ?
O7 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O7 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
H1WB O1W H1WA 95.2 . . ?
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 N4 2.013(2) . ?
Ni1 N6 2.039(3) . ?
Ni1 N2 2.052(3) . ?
Ni1 O2 2.071(2) . ?
Ni1 O1 2.231(2) . ?
Ni1 N8 2.244(3) . ?
Ni1 C6 2.464(3) . ?
Cl1 O4 1.242(5) . ?
Cl1 O6 1.353(4) . ?
Cl1 O5 1.355(7) . ?
Cl1 O3 1.464(8) . ?
O1 C6 1.256(4) . ?
O2 C6 1.254(4) . ?
O7 C31 1.335(12) . ?
O7 H7 0.8200 . ?
N1 C2 1.285(6) . ?
N1 C3 1.293(6) . ?
N2 C13 1.316(4) . ?
N2 C7 1.391(5) . ?
N3 C13 1.341(5) . ?
N3 C12 1.371(5) . ?
N3 H3 0.8600 . ?
N4 C21 1.315(4) . ?
N4 C20 1.387(4) . ?
N5 C21 1.340(4) . ?
N5 C15 1.379(4) . ?
N5 H5 0.8600 . ?
N6 C29 1.314(4) . ?
N6 C28 1.395(4) . ?
N7 C29 1.345(5) . ?
N7 C23 1.372(6) . ?
N7 H7A 0.8600 . ?
N8 C14 1.474(4) . ?
N8 C30 1.482(4) . ?
N8 C22 1.487(4) . ?
C1 C5 1.339(6) . ?
C1 C2 1.387(6) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C3 C4 1.392(6) . ?
C3 H3A 0.9300 . ?
C4 C5 1.362(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.501(4) . ?
C7 C8 1.385(6) . ?
C7 C12 1.388(6) . ?
C8 C9 1.384(7) . ?
C8 H8A 0.9300 . ?
C9 C10 1.382(8) . ?
C9 H9 0.9300 . ?
C10 C11 1.349(8) . ?
C10 H10 0.9300 . ?
C11 C12 1.394(6) . ?
C11 H11 0.9300 . ?
C13 C14 1.496(5) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.388(5) . ?
C15 C20 1.407(4) . ?
C16 C17 1.369(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.408(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.372(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.390(5) . ?
C19 H19 0.9300 . ?
C21 C22 1.487(5) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.390(6) . ?
C23 C28 1.410(6) . ?
C24 C25 1.393(8) . ?
C24 H24 0.9300 . ?
C25 C26 1.371(9) . ?
C25 H25 0.9300 . ?
C26 C27 1.389(6) . ?
C26 H26 0.9300 . ?
C27 C28 1.383(6) . ?
C27 H27 0.9300 . ?
C29 C30 1.501(5) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
O1W H1WB 0.8899 . ?
O1W H1WA 0.8900 . ?
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
N4 Ni1 O1 C6 -6.9(5) . . . . ?
N6 Ni1 O1 C6 -99.4(2) . . . . ?
N2 Ni1 O1 C6 106.8(2) . . . . ?
O2 Ni1 O1 C6 2.2(2) . . . . ?
N8 Ni1 O1 C6 -176.7(2) . . . . ?
N4 Ni1 O2 C6 175.0(2) . . . . ?
N6 Ni1 O2 C6 80.0(2) . . . . ?
N2 Ni1 O2 C6 -82.9(2) . . . . ?
O1 Ni1 O2 C6 -2.2(2) . . . . ?
N8 Ni1 O2 C6 15.5(19) . . . . ?
N4 Ni1 N2 C13 -91.9(2) . . . . ?
N6 Ni1 N2 C13 24.8(4) . . . . ?
O2 Ni1 N2 C13 164.5(2) . . . . ?
O1 Ni1 N2 C13 104.6(2) . . . . ?
N8 Ni1 N2 C13 -12.3(2) . . . . ?
C6 Ni1 N2 C13 133.9(2) . . . . ?
N4 Ni1 N2 C7 94.6(4) . . . . ?
N6 Ni1 N2 C7 -148.7(3) . . . . ?
O2 Ni1 N2 C7 -9.0(4) . . . . ?
O1 Ni1 N2 C7 -68.8(4) . . . . ?
N8 Ni1 N2 C7 174.3(4) . . . . ?
C6 Ni1 N2 C7 -39.5(4) . . . . ?
N6 Ni1 N4 C21 -80.0(2) . . . . ?
N2 Ni1 N4 C21 76.4(2) . . . . ?
O2 Ni1 N4 C21 -179.7(2) . . . . ?
O1 Ni1 N4 C21 -171.5(3) . . . . ?
N8 Ni1 N4 C21 -0.8(2) . . . . ?
C6 Ni1 N4 C21 -176.2(2) . . . . ?
N6 Ni1 N4 C20 93.2(3) . . . . ?
N2 Ni1 N4 C20 -110.4(3) . . . . ?
O2 Ni1 N4 C20 -6.5(3) . . . . ?
O1 Ni1 N4 C20 1.6(6) . . . . ?
N8 Ni1 N4 C20 172.3(3) . . . . ?
C6 Ni1 N4 C20 -3.1(4) . . . . ?
N4 Ni1 N6 C29 92.6(3) . . . . ?
N2 Ni1 N6 C29 -25.4(4) . . . . ?
O2 Ni1 N6 C29 -165.5(2) . . . . ?
O1 Ni1 N6 C29 -105.3(2) . . . . ?
N8 Ni1 N6 C29 11.5(2) . . . . ?
C6 Ni1 N6 C29 -135.4(3) . . . . ?
N4 Ni1 N6 C28 -91.1(4) . . . . ?
N2 Ni1 N6 C28 150.9(3) . . . . ?
O2 Ni1 N6 C28 10.7(4) . . . . ?
O1 Ni1 N6 C28 71.0(4) . . . . ?
N8 Ni1 N6 C28 -172.2(4) . . . . ?
C6 Ni1 N6 C28 40.8(4) . . . . ?
N4 Ni1 N8 C14 124.6(2) . . . . ?
N6 Ni1 N8 C14 -140.8(2) . . . . ?
N2 Ni1 N8 C14 23.3(2) . . . . ?
O2 Ni1 N8 C14 -75.8(18) . . . . ?
O1 Ni1 N8 C14 -58.6(2) . . . . ?
C6 Ni1 N8 C14 -61.6(3) . . . . ?
N4 Ni1 N8 C30 -115.0(2) . . . . ?
N6 Ni1 N8 C30 -20.4(2) . . . . ?
N2 Ni1 N8 C30 143.7(2) . . . . ?
O2 Ni1 N8 C30 44.6(18) . . . . ?
O1 Ni1 N8 C30 61.8(2) . . . . ?
C6 Ni1 N8 C30 58.8(3) . . . . ?
N4 Ni1 N8 C22 5.5(2) . . . . ?
N6 Ni1 N8 C22 100.1(2) . . . . ?
N2 Ni1 N8 C22 -95.8(2) . . . . ?
O2 Ni1 N8 C22 165.1(17) . . . . ?
O1 Ni1 N8 C22 -177.7(2) . . . . ?
C6 Ni1 N8 C22 179.3(2) . . . . ?
C3 N1 C2 C1 3.3(13) . . . . ?
C5 C1 C2 N1 -1.2(14) . . . . ?
C2 N1 C3 C4 -2.8(10) . . . . ?
N1 C3 C4 C5 0.3(10) . . . . ?
C2 C1 C5 C4 -1.4(11) . . . . ?
C2 C1 C5 C6 178.4(7) . . . . ?
C3 C4 C5 C1 1.8(9) . . . . ?
C3 C4 C5 C6 -178.0(5) . . . . ?
Ni1 O2 C6 O1 4.0(4) . . . . ?
Ni1 O2 C6 C5 -174.3(3) . . . . ?
Ni1 O1 C6 O2 -3.7(3) . . . . ?
Ni1 O1 C6 C5 174.6(3) . . . . ?
C1 C5 C6 O2 9.2(7) . . . . ?
C4 C5 C6 O2 -171.0(4) . . . . ?
C1 C5 C6 O1 -169.1(5) . . . . ?
C4 C5 C6 O1 10.7(6) . . . . ?
C1 C5 C6 Ni1 -42(3) . . . . ?
C4 C5 C6 Ni1 138(2) . . . . ?
N4 Ni1 C6 O2 -6.6(3) . . . . ?
N6 Ni1 C6 O2 -103.1(2) . . . . ?
N2 Ni1 C6 O2 102.0(2) . . . . ?
O1 Ni1 C6 O2 176.2(3) . . . . ?
N8 Ni1 C6 O2 -178.44(19) . . . . ?
N4 Ni1 C6 O1 177.15(19) . . . . ?
N6 Ni1 C6 O1 80.7(2) . . . . ?
N2 Ni1 C6 O1 -74.2(2) . . . . ?
O2 Ni1 C6 O1 -176.2(3) . . . . ?
N8 Ni1 C6 O1 5.3(3) . . . . ?
N4 Ni1 C6 C5 47(2) . . . . ?
N6 Ni1 C6 C5 -49(2) . . . . ?
N2 Ni1 C6 C5 156(2) . . . . ?
O2 Ni1 C6 C5 54(2) . . . . ?
O1 Ni1 C6 C5 -130(2) . . . . ?
N8 Ni1 C6 C5 -124(2) . . . . ?
C13 N2 C7 C8 -178.1(4) . . . . ?
Ni1 N2 C7 C8 -4.3(7) . . . . ?
C13 N2 C7 C12 0.8(4) . . . . ?
Ni1 N2 C7 C12 174.7(3) . . . . ?
C12 C7 C8 C9 1.2(7) . . . . ?
N2 C7 C8 C9 -179.9(5) . . . . ?
C7 C8 C9 C10 -2.1(9) . . . . ?
C8 C9 C10 C11 1.9(12) . . . . ?
C9 C10 C11 C12 -0.7(11) . . . . ?
C13 N3 C12 C7 -1.2(5) . . . . ?
C13 N3 C12 C11 178.2(6) . . . . ?
C8 C7 C12 N3 179.3(4) . . . . ?
N2 C7 C12 N3 0.2(5) . . . . ?
C8 C7 C12 C11 -0.1(7) . . . . ?
N2 C7 C12 C11 -179.2(5) . . . . ?
C10 C11 C12 N3 -179.4(6) . . . . ?
C10 C11 C12 C7 -0.2(9) . . . . ?
C7 N2 C13 N3 -1.6(4) . . . . ?
Ni1 N2 C13 N3 -177.3(2) . . . . ?
C7 N2 C13 C14 174.0(3) . . . . ?
Ni1 N2 C13 C14 -1.7(4) . . . . ?
C12 N3 C13 N2 1.8(4) . . . . ?
C12 N3 C13 C14 -173.7(4) . . . . ?
C30 N8 C14 C13 -146.4(3) . . . . ?
C22 N8 C14 C13 87.6(3) . . . . ?
Ni1 N8 C14 C13 -29.0(3) . . . . ?
N2 C13 C14 N8 22.6(4) . . . . ?
N3 C13 C14 N8 -162.3(3) . . . . ?
C21 N5 C15 C16 -179.5(4) . . . . ?
C21 N5 C15 C20 -0.2(3) . . . . ?
N5 C15 C16 C17 179.3(4) . . . . ?
C20 C15 C16 C17 0.1(5) . . . . ?
C15 C16 C17 C18 0.0(6) . . . . ?
C16 C17 C18 C19 -1.0(6) . . . . ?
C17 C18 C19 C20 1.6(6) . . . . ?
C21 N4 C20 C19 178.6(4) . . . . ?
Ni1 N4 C20 C19 5.1(6) . . . . ?
C21 N4 C20 C15 -0.3(3) . . . . ?
Ni1 N4 C20 C15 -173.8(2) . . . . ?
C18 C19 C20 N4 179.7(3) . . . . ?
C18 C19 C20 C15 -1.5(5) . . . . ?
N5 C15 C20 N4 0.3(3) . . . . ?
C16 C15 C20 N4 179.7(3) . . . . ?
N5 C15 C20 C19 -178.7(3) . . . . ?
C16 C15 C20 C19 0.6(5) . . . . ?
C20 N4 C21 N5 0.2(4) . . . . ?
Ni1 N4 C21 N5 175.5(2) . . . . ?
C20 N4 C21 C22 -179.9(3) . . . . ?
Ni1 N4 C21 C22 -4.6(4) . . . . ?
C15 N5 C21 N4 0.0(4) . . . . ?
C15 N5 C21 C22 -179.9(3) . . . . ?
N4 C21 C22 N8 9.7(5) . . . . ?
N5 C21 C22 N8 -170.5(3) . . . . ?
C14 N8 C22 C21 -125.6(3) . . . . ?
C30 N8 C22 C21 108.6(3) . . . . ?
Ni1 N8 C22 C21 -8.7(4) . . . . ?
C29 N7 C23 C24 179.1(5) . . . . ?
C29 N7 C23 C28 0.1(4) . . . . ?
N7 C23 C24 C25 -179.0(5) . . . . ?
C28 C23 C24 C25 -0.1(8) . . . . ?
C23 C24 C25 C26 0.8(9) . . . . ?
C24 C25 C26 C27 -0.6(10) . . . . ?
C25 C26 C27 C28 -0.2(8) . . . . ?
C26 C27 C28 N6 179.5(4) . . . . ?
C26 C27 C28 C23 0.9(6) . . . . ?
C29 N6 C28 C27 -178.1(4) . . . . ?
Ni1 N6 C28 C27 5.4(7) . . . . ?
C29 N6 C28 C23 0.6(4) . . . . ?
Ni1 N6 C28 C23 -175.9(3) . . . . ?
N7 C23 C28 C27 178.4(4) . . . . ?
C24 C23 C28 C27 -0.7(7) . . . . ?
N7 C23 C28 N6 -0.5(4) . . . . ?
C24 C23 C28 N6 -179.6(4) . . . . ?
C28 N6 C29 N7 -0.5(4) . . . . ?
Ni1 N6 C29 N7 176.9(2) . . . . ?
C28 N6 C29 C30 -177.3(3) . . . . ?
Ni1 N6 C29 C30 0.2(4) . . . . ?
C23 N7 C29 N6 0.2(5) . . . . ?
C23 N7 C29 C30 176.9(4) . . . . ?
C14 N8 C30 C29 142.4(3) . . . . ?
C22 N8 C30 C29 -92.2(3) . . . . ?
Ni1 N8 C30 C29 24.9(3) . . . . ?
N6 C29 C30 N8 -18.8(5) . . . . ?
N7 C29 C30 N8 164.9(3) . . . . ?
