#------------------------------------------------------------------------------
#$Date: 2025-08-04 10:03:09 +0300 (Mon, 04 Aug 2025) $
#$Revision: 301442 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/62/7056296.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_7056296
loop_
_publ_author_name
'Androš Dubraja, Lidija'
'Molcanov, Kresimir'
'Žilić, Dijana'
'Kojic-Prodic, Biserka'
'Wenger, Emmanuel'
_publ_section_title
;
 Multifunctionality and size of the chloranilate ligand define the
 topology of transition metal coordination polymers
;
_journal_issue                   14
_journal_name_full               'New J. Chem.'
_journal_page_first              6785
_journal_page_last               6794
_journal_paper_doi               10.1039/C7NJ01058C
_journal_volume                  41
_journal_year                    2017
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C36 H30 Cl4 N6 Ni2 O4'
_chemical_formula_sum            'C36 H30 Cl4 N6 Ni2 O4'
_chemical_formula_weight         869.88
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2015-03-16T15:47:48-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2017-03-20 deposited with the CCDC.
2017-06-06 downloaded from the CCDC.
;
_cell_angle_alpha                111.927(2)
_cell_angle_beta                 101.346(2)
_cell_angle_gamma                91.831(2)
_cell_formula_units_Z            2
_cell_length_a                   9.1303(2)
_cell_length_b                   14.5345(4)
_cell_length_c                   16.2519(4)
_cell_measurement_reflns_used    8381
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75.5753
_cell_measurement_theta_min      3.0058
_cell_measurement_wavelength     1.54179
_cell_volume                     1948.36(9)
_computing_cell_refinement
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
        (compiled Jul 11 2012,15:38:31)
;
_computing_data_collection
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
        (compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
        (compiled Jul 11 2012,15:38:31)
;
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.4323
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Xcalibur, Ruby, Nova'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0250983
_diffrn_orient_matrix_UB_12      -0.0718064
_diffrn_orient_matrix_UB_13      0.0498896
_diffrn_orient_matrix_UB_21      -0.1152486
_diffrn_orient_matrix_UB_22      -0.0802445
_diffrn_orient_matrix_UB_23      -0.078312
_diffrn_orient_matrix_UB_31      0.1269161
_diffrn_orient_matrix_UB_32      -0.0404658
_diffrn_orient_matrix_UB_33      -0.0487563
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54179
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_av_unetI/netI     0.0384
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20110
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.68
_diffrn_reflns_theta_max         75.754
_diffrn_reflns_theta_min         3.008
_exptl_absorpt_coefficient_mu    4.105
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.62977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
        (compiled Jul 11 2012,15:38:31)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'pale purple'
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.409
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         8034
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.038
_refine_ls_R_factor_gt           0.0326
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0424P)²+0.4146P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0845
_refine_ls_wR_factor_ref         0.0886
_reflns_number_gt                7016
_reflns_number_total             8034
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7nj01058c2.cif
_cod_data_source_block           kompleks_ni-py_15k
_cod_database_code               7056296
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -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_calc_flag
Ni1A Ni 0.55328(3) 0.00740(2) 0.26441(2) 0.04056(8) Uani 1 d
Cl2A Cl 0.38315(5) 0.02453(4) 0.14082(3) 0.04852(11) Uani 1 d
Cl1A Cl 0.83702(5) -0.04851(6) 0.53823(4) 0.06944(17) Uani 1 d
O1A O 0.38911(13) 0.02445(11) 0.34422(8) 0.0453(3) Uani 1 d
O2A O 0.66901(14) -0.01420(11) 0.37853(8) 0.0479(3) Uani 1 d
C1A C 0.43331(18) 0.01452(13) 0.41807(11) 0.0383(3) Uani 1 d
C2A C 0.59589(18) -0.00920(13) 0.43772(11) 0.0381(3) Uani 1 d
C3A C 0.65274(19) -0.02305(14) 0.51762(11) 0.0416(3) Uani 1 d
N1A N 0.73911(16) -0.01047(13) 0.20340(10) 0.0446(3) Uani 1 d
C4A C 0.7249(2) -0.02350(17) 0.11613(13) 0.0507(4) Uani 1 d
H4A H 0.6296 -0.0258 0.0816 0.061 Uiso 1 calc
C5A C 0.8455(2) -0.0336(2) 0.07524(15) 0.0608(5) Uani 1 d
H5A H 0.8312 -0.0431 0.0142 0.073 Uiso 1 calc
C6A C 0.9867(2) -0.0295(2) 0.12544(16) 0.0617(5) Uani 1 d
H6A H 1.0695 -0.0357 0.0992 0.074 Uiso 1 calc
C7A C 1.0038(2) -0.0159(2) 0.21514(15) 0.0624(6) Uani 1 d
H7A H 1.0983 -0.0126 0.2509 0.075 Uiso 1 calc
C8A C 0.8773(2) -0.00718(19) 0.25128(14) 0.0566(5) Uani 1 d
H8A H 0.8892 0.0014 0.312 0.068 Uiso 1 calc
N2A N 0.49088(18) -0.14965(13) 0.20646(11) 0.0497(3) Uani 1 d
C9A C 0.3496(3) -0.1890(2) 0.16511(18) 0.0695(6) Uani 1 d
H9A H 0.2758 -0.1465 0.1643 0.083 Uiso 1 calc
C10A C 0.3087(4) -0.2908(3) 0.1234(3) 0.1021(11) Uani 1 d
H10A H 0.2088 -0.316 0.0954 0.122 Uiso 1 calc
C11A C 0.4157(6) -0.3541(3) 0.1236(3) 0.1125(14) Uani 1 d
H11A H 0.3902 -0.4229 0.0944 0.135 Uiso 1 calc
C12A C 0.5608(5) -0.3149(2) 0.1673(3) 0.1016(12) Uani 1 d
H12A H 0.6357 -0.3562 0.1698 0.122 Uiso 1 calc
C13A C 0.5936(3) -0.21235(19) 0.2077(2) 0.0705(6) Uani 1 d
H13A H 0.6926 -0.1857 0.2372 0.085 Uiso 1 calc
N3A N 0.6280(2) 0.16420(14) 0.33244(11) 0.0530(4) Uani 1 d
C14A C 0.5819(4) 0.2279(2) 0.2970(2) 0.0886(9) Uani 1 d
H14A H 0.5151 0.2034 0.2404 0.106 Uiso 1 calc
C15A C 0.6257(5) 0.3296(3) 0.3379(3) 0.1203(15) Uani 1 d
H15A H 0.589 0.3712 0.3088 0.144 Uiso 1 calc
C16A C 0.7202(5) 0.3675(3) 0.4187(2) 0.1079(13) Uani 1 d
H16A H 0.7464 0.4361 0.4488 0.129 Uiso 1 calc
C17A C 0.7776(6) 0.3040(3) 0.4563(2) 0.1239(17) Uani 1 d
H17A H 0.8473 0.3279 0.5118 0.149 Uiso 1 calc
C18A C 0.7307(5) 0.2023(3) 0.4107(2) 0.1010(12) Uani 1 d
H18A H 0.773 0.1589 0.436 0.121 Uiso 1 calc
Ni1B Ni -0.02053(4) -0.52434(2) 0.23217(2) 0.04776(9) Uani 1 d
Cl2B Cl -0.13067(6) -0.43101(4) 0.35221(3) 0.05989(13) Uani 1 d
Cl1B Cl 0.15061(7) -0.70145(4) -0.05825(4) 0.06411(14) Uani 1 d
O1B O -0.08651(18) -0.43421(11) 0.15879(9) 0.0546(3) Uani 1 d
O2B O 0.06032(18) -0.59274(11) 0.11596(9) 0.0554(3) Uani 1 d
C1B C -0.0478(2) -0.46009(13) 0.08426(12) 0.0438(4) Uani 1 d
C2B C 0.0342(2) -0.55379(14) 0.05841(12) 0.0442(4) Uani 1 d
C3B C 0.0728(2) -0.59007(14) -0.02564(12) 0.0452(4) Uani 1 d
N1B N 0.0709(2) -0.62562(12) 0.28580(11) 0.0496(3) Uani 1 d
C4B C 0.0805(3) -0.61160(19) 0.37252(16) 0.0666(6) Uani 1 d
H4B H 0.0406 -0.5571 0.409 0.08 Uiso 1 calc
C5B C 0.1472(5) -0.6746(3) 0.4104(2) 0.0930(10) Uani 1 d
H5B H 0.1527 -0.6618 0.4715 0.112 Uiso 1 calc
C6B C 0.2049(4) -0.7554(2) 0.3585(2) 0.0889(9) Uani 1 d
H6B H 0.2509 -0.7982 0.3833 0.107 Uiso 1 calc
C7B C 0.1937(3) -0.7723(2) 0.2685(2) 0.0745(7) Uani 1 d
H7B H 0.2295 -0.828 0.2305 0.089 Uiso 1 calc
C8B C 0.1289(3) -0.70562(17) 0.23551(15) 0.0596(5) Uani 1 d
H8B H 0.1249 -0.7164 0.175 0.072 Uiso 1 calc
N2B N -0.2272(2) -0.61961(14) 0.15979(13) 0.0596(4) Uani 1 d
C9B C -0.3572(3) -0.5802(2) 0.15879(19) 0.0733(6) Uani 1 d
H9B H -0.3548 -0.5116 0.1895 0.088 Uiso 1 calc
C10B C -0.4948(3) -0.6362(2) 0.1144(2) 0.0914(9) Uani 1 d
H10B H -0.5828 -0.6058 0.1149 0.11 Uiso 1 calc
C11B C -0.5000(4) -0.7375(2) 0.0696(2) 0.0938(10) Uani 1 d
H11B H -0.5917 -0.7772 0.0414 0.113 Uiso 1 calc
C12B C -0.3676(4) -0.7789(2) 0.0674(2) 0.0905(9) Uani 1 d
H12B H -0.3672 -0.847 0.0355 0.109 Uiso 1 calc
C13B C -0.2342(3) -0.71717(19) 0.11372(19) 0.0761(7) Uani 1 d
H13B H -0.1446 -0.7458 0.1124 0.091 Uiso 1 calc
N3B N 0.1842(2) -0.42496(14) 0.29181(13) 0.0582(4) Uani 1 d
C14B C 0.1788(4) -0.32709(18) 0.31617(19) 0.0722(6) Uani 1 d
H14B H 0.0854 -0.3042 0.307 0.087 Uiso 1 calc
C15B C 0.3055(5) -0.2581(2) 0.3544(2) 0.0953(10) Uani 1 d
H15B H 0.2974 -0.1904 0.37 0.114 Uiso 1 calc
C16B C 0.4431(4) -0.2909(3) 0.3690(3) 0.1056(12) Uani 1 d
H16B H 0.5299 -0.2458 0.395 0.127 Uiso 1 calc
C17B C 0.4517(4) -0.3912(3) 0.3450(3) 0.0975(10) Uani 1 d
H17B H 0.5439 -0.4154 0.3547 0.117 Uiso 1 calc
C18B C 0.3199(3) -0.4554(2) 0.3059(2) 0.0742(7) Uani 1 d
H18B H 0.3259 -0.5235 0.2885 0.089 Uiso 1 calc
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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
O2A Ni1A N1A 93.77(5) . .
O2A Ni1A N2A 85.94(6) . .
N1A Ni1A N2A 90.69(6) . .
O2A Ni1A O1A 77.26(5) . .
N1A Ni1A O1A 170.97(5) . .
N2A Ni1A O1A 89.72(6) . .
O2A Ni1A N3A 89.25(6) . .
N1A Ni1A N3A 89.15(6) . .
N2A Ni1A N3A 175.17(7) . .
O1A Ni1A N3A 89.68(6) . .
O2A Ni1A Cl2A 170.20(4) . .
N1A Ni1A Cl2A 95.38(4) . .
N2A Ni1A Cl2A 90.43(5) . .
O1A Ni1A Cl2A 93.64(3) . .
N3A Ni1A Cl2A 94.39(5) . .
C1A O1A Ni1A 114.74(10) . .
C2A O2A Ni1A 116.12(11) . .
O1A C1A C3A 125.53(15) . 2_656
O1A C1A C2A 115.92(14) . .
C3A C1A C2A 118.55(14) 2_656 .
O2A C2A C3A 124.58(15) . .
O2A C2A C1A 115.94(14) . .
C3A C2A C1A 119.48(14) . .
C2A C3A C1A 121.97(15) . 2_656
C2A C3A Cl1A 118.31(12) . .
C1A C3A Cl1A 119.70(13) 2_656 .
C8A N1A C4A 117.19(16) . .
C8A N1A Ni1A 120.95(12) . .
C4A N1A Ni1A 121.84(12) . .
N1A C4A C5A 122.80(18) . .
N1A C4A H4A 118.6 . .
C5A C4A H4A 118.6 . .
C6A C5A C4A 119.28(19) . .
C6A C5A H5A 120.4 . .
C4A C5A H5A 120.4 . .
C5A C6A C7A 118.86(18) . .
C5A C6A H6A 120.6 . .
C7A C6A H6A 120.6 . .
C6A C7A C8A 118.59(19) . .
C6A C7A H7A 120.7 . .
C8A C7A H7A 120.7 . .
N1A C8A C7A 123.28(18) . .
N1A C8A H8A 118.4 . .
C7A C8A H8A 118.4 . .
C9A N2A C13A 117.5(2) . .
C9A N2A Ni1A 121.61(17) . .
C13A N2A Ni1A 120.86(16) . .
N2A C9A C10A 122.3(3) . .
N2A C9A H9A 118.9 . .
C10A C9A H9A 118.9 . .
C11A C10A C9A 119.6(3) . .
C11A C10A H10A 120.2 . .
C9A C10A H10A 120.2 . .
C10A C11A C12A 118.8(3) . .
C10A C11A H11A 120.6 . .
C12A C11A H11A 120.6 . .
C11A C12A C13A 118.4(3) . .
C11A C12A H12A 120.8 . .
C13A C12A H12A 120.8 . .
N2A C13A C12A 123.4(3) . .
N2A C13A H13A 118.3 . .
C12A C13A H13A 118.3 . .
C14A N3A C18A 115.4(2) . .
C14A N3A Ni1A 121.84(17) . .
C18A N3A Ni1A 122.7(2) . .
N3A C14A C15A 124.3(3) . .
N3A C14A H14A 117.9 . .
C15A C14A H14A 117.9 . .
C16A C15A C14A 119.7(4) . .
C16A C15A H15A 120.2 . .
C14A C15A H15A 120.2 . .
C15A C16A C17A 118.4(3) . .
C15A C16A H16A 120.8 . .
C17A C16A H16A 120.8 . .
C16A C17A C18A 118.9(3) . .
C16A C17A H17A 120.5 . .
C18A C17A H17A 120.5 . .
N3A C18A C17A 123.1(3) . .
N3A C18A H18A 118.4 . .
C17A C18A H18A 118.4 . .
O2B Ni1B N1B 90.47(6) . .
O2B Ni1B O1B 78.29(5) . .
N1B Ni1B O1B 168.52(6) . .
O2B Ni1B N3B 89.08(7) . .
N1B Ni1B N3B 91.13(7) . .
O1B Ni1B N3B 86.41(7) . .
O2B Ni1B N2B 86.98(7) . .
N1B Ni1B N2B 93.75(7) . .
O1B Ni1B N2B 88.04(7) . .
N3B Ni1B N2B 173.75(7) . .
O2B Ni1B Cl2B 170.89(4) . .
N1B Ni1B Cl2B 98.61(5) . .
O1B Ni1B Cl2B 92.67(4) . .
N3B Ni1B Cl2B 91.52(5) . .
N2B Ni1B Cl2B 91.61(5) . .
C1B O1B Ni1B 114.18(12) . .
C2B O2B Ni1B 115.23(12) . .
O1B C1B C3B 124.83(17) . 2_545
O1B C1B C2B 116.00(16) . .
C3B C1B C2B 119.16(16) 2_545 .
O2B C2B C3B 124.67(17) . .
O2B C2B C1B 116.24(16) . .
C3B C2B C1B 119.09(16) . .
C2B C3B C1B 121.61(17) . 2_545
C2B C3B Cl1B 118.76(14) . .
C1B C3B Cl1B 119.62(14) 2_545 .
C4B N1B C8B 116.67(19) . .
C4B N1B Ni1B 121.68(15) . .
C8B N1B Ni1B 121.59(14) . .
N1B C4B C5B 122.6(2) . .
N1B C4B H4B 118.7 . .
C5B C4B H4B 118.7 . .
C6B C5B C4B 119.9(2) . .
C6B C5B H5B 120 . .
C4B C5B H5B 120 . .
C5B C6B C7B 118.4(3) . .
C5B C6B H6B 120.8 . .
C7B C6B H6B 120.8 . .
C8B C7B C6B 118.8(2) . .
C8B C7B H7B 120.6 . .
C6B C7B H7B 120.6 . .
N1B C8B C7B 123.6(2) . .
N1B C8B H8B 118.2 . .
C7B C8B H8B 118.2 . .
C13B N2B C9B 116.9(2) . .
C13B N2B Ni1B 123.57(18) . .
C9B N2B Ni1B 119.49(16) . .
N2B C9B C10B 123.1(3) . .
N2B C9B H9B 118.4 . .
C10B C9B H9B 118.4 . .
C11B C10B C9B 119.1(3) . .
C11B C10B H10B 120.5 . .
C9B C10B H10B 120.5 . .
C12B C11B C10B 118.7(3) . .
C12B C11B H11B 120.7 . .
C10B C11B H11B 120.7 . .
C11B C12B C13B 118.5(3) . .
C11B C12B H12B 120.8 . .
C13B C12B H12B 120.8 . .
N2B C13B C12B 123.7(3) . .
N2B C13B H13B 118.2 . .
C12B C13B H13B 118.2 . .
C14B N3B C18B 117.0(2) . .
C14B N3B Ni1B 119.34(19) . .
C18B N3B Ni1B 123.66(17) . .
N3B C14B C15B 123.0(3) . .
N3B C14B H14B 118.5 . .
C15B C14B H14B 118.5 . .
C16B C15B C14B 119.0(3) . .
C16B C15B H15B 120.5 . .
C14B C15B H15B 120.5 . .
C15B C16B C17B 119.2(3) . .
C15B C16B H16B 120.4 . .
C17B C16B H16B 120.4 . .
C16B C17B C18B 118.2(3) . .
C16B C17B H17B 120.9 . .
C18B C17B H17B 120.9 . .
N3B C18B C17B 123.6(3) . .
N3B C18B H18B 118.2 . .
C17B C18B H18B 118.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1A O2A 2.0834(12) .
Ni1A N1A 2.1041(14) .
Ni1A N2A 2.1266(18) .
Ni1A O1A 2.1306(12) .
Ni1A N3A 2.1457(18) .
Ni1A Cl2A 2.3832(5) .
Cl1A C3A 1.7294(17) .
O1A C1A 1.251(2) .
O2A C2A 1.257(2) .
C1A C3A 1.399(2) 2_656
C1A C2A 1.534(2) .
C2A C3A 1.390(2) .
C3A C1A 1.399(2) 2_656
N1A C8A 1.335(2) .
N1A C4A 1.338(2) .
C4A C5A 1.379(3) .
C4A H4A 0.93 .
C5A C6A 1.369(3) .
C5A H5A 0.93 .
C6A C7A 1.372(3) .
C6A H6A 0.93 .
C7A C8A 1.384(3) .
C7A H7A 0.93 .
C8A H8A 0.93 .
N2A C9A 1.329(3) .
N2A C13A 1.331(3) .
C9A C10A 1.379(4) .
C9A H9A 0.93 .
C10A C11A 1.364(6) .
C10A H10A 0.93 .
C11A C12A 1.365(6) .
C11A H11A 0.93 .
C12A C13A 1.380(4) .
C12A H12A 0.93 .
C13A H13A 0.93 .
N3A C14A 1.302(4) .
N3A C18A 1.332(3) .
C14A C15A 1.382(4) .
C14A H14A 0.93 .
C15A C16A 1.326(6) .
C15A H15A 0.93 .
C16A C17A 1.351(6) .
C16A H16A 0.93 .
C17A C18A 1.390(5) .
C17A H17A 0.93 .
C18A H18A 0.93 .
Ni1B O2B 2.0721(13) .
Ni1B N1B 2.0916(17) .
Ni1B O1B 2.1061(14) .
Ni1B N3B 2.1424(19) .
Ni1B N2B 2.1462(19) .
Ni1B Cl2B 2.3537(5) .
Cl1B C3B 1.7284(19) .
O1B C1B 1.253(2) .
O2B C2B 1.252(2) .
C1B C3B 1.391(3) 2_545
C1B C2B 1.534(2) .
C2B C3B 1.390(3) .
C3B C1B 1.391(3) 2_545
N1B C4B 1.331(3) .
N1B C8B 1.342(3) .
C4B C5B 1.377(4) .
C4B H4B 0.93 .
C5B C6B 1.358(4) .
C5B H5B 0.93 .
C6B C7B 1.372(4) .
C6B H6B 0.93 .
C7B C8B 1.369(3) .
C7B H7B 0.93 .
C8B H8B 0.93 .
N2B C13B 1.326(3) .
N2B C9B 1.334(3) .
C9B C10B 1.379(4) .
C9B H9B 0.93 .
C10B C11B 1.371(4) .
C10B H10B 0.93 .
C11B C12B 1.369(5) .
C11B H11B 0.93 .
C12B C13B 1.386(4) .
C12B H12B 0.93 .
C13B H13B 0.93 .
N3B C14B 1.332(3) .
N3B C18B 1.334(3) .
C14B C15B 1.381(4) .
C14B H14B 0.93 .
C15B C16B 1.367(6) .
C15B H15B 0.93 .
C16B C17B 1.370(5) .
C16B H16B 0.93 .
C17B C18B 1.381(4) .
C17B H17B 0.93 .
C18B H18B 0.93 .
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_4
Ni1A O1A C1A C3A 179.46(15) . 2_656
Ni1A O1A C1A C2A -0.69(19) . .
Ni1A O2A C2A C3A 178.95(14) . .
Ni1A O2A C2A C1A -1.4(2) . .
O1A C1A C2A O2A 1.4(2) . .
C3A C1A C2A O2A -178.73(16) 2_656 .
O1A C1A C2A C3A -178.90(17) . .
C3A C1A C2A C3A 1.0(3) 2_656 .
O2A C2A C3A C1A 178.67(18) . 2_656
C1A C2A C3A C1A -1.0(3) . 2_656
O2A C2A C3A Cl1A 0.3(3) . .
C1A C2A C3A Cl1A -179.39(13) . .
C8A N1A C4A C5A 0.1(3) . .
Ni1A N1A C4A C5A 178.82(18) . .
N1A C4A C5A C6A -0.5(4) . .
C4A C5A C6A C7A 0.3(4) . .
C5A C6A C7A C8A 0.2(4) . .
C4A N1A C8A C7A 0.4(4) . .
Ni1A N1A C8A C7A -178.3(2) . .
C6A C7A C8A N1A -0.6(4) . .
C13A N2A C9A C10A -0.9(4) . .
Ni1A N2A C9A C10A 176.8(2) . .
N2A C9A C10A C11A -0.4(5) . .
C9A C10A C11A C12A 1.6(6) . .
C10A C11A C12A C13A -1.6(6) . .
C9A N2A C13A C12A 1.0(4) . .
Ni1A N2A C13A C12A -176.8(2) . .
C11A C12A C13A N2A 0.3(5) . .
C18A N3A C14A C15A -4.0(6) . .
Ni1A N3A C14A C15A 179.7(3) . .
N3A C14A C15A C16A -0.3(7) . .
C14A C15A C16A C17A 3.7(7) . .
C15A C16A C17A C18A -2.6(7) . .
C14A N3A C18A C17A 5.2(5) . .
Ni1A N3A C18A C17A -178.6(3) . .
C16A C17A C18A N3A -2.0(7) . .
Ni1B O1B C1B C3B -177.19(15) . 2_545
Ni1B O1B C1B C2B 2.3(2) . .
Ni1B O2B C2B C3B -177.21(15) . .
Ni1B O2B C2B C1B 2.1(2) . .
O1B C1B C2B O2B -3.0(3) . .
C3B C1B C2B O2B 176.45(17) 2_545 .
O1B C1B C2B C3B 176.35(18) . .
C3B C1B C2B C3B -4.2(3) 2_545 .
O2B C2B C3B C1B -176.40(19) . 2_545
C1B C2B C3B C1B 4.3(3) . 2_545
O2B C2B C3B Cl1B 4.8(3) . .
C1B C2B C3B Cl1B -174.56(13) . .
C8B N1B C4B C5B 0.5(4) . .
Ni1B N1B C4B C5B -176.6(3) . .
N1B C4B C5B C6B -0.8(6) . .
C4B C5B C6B C7B -0.5(6) . .
C5B C6B C7B C8B 1.8(5) . .
C4B N1B C8B C7B 1.0(4) . .
Ni1B N1B C8B C7B 178.1(2) . .
C6B C7B C8B N1B -2.2(5) . .
C13B N2B C9B C10B 1.5(5) . .
Ni1B N2B C9B C10B -179.6(3) . .
N2B C9B C10B C11B 0.6(6) . .
C9B C10B C11B C12B -2.7(6) . .
C10B C11B C12B C13B 2.6(6) . .
C9B N2B C13B C12B -1.5(5) . .
Ni1B N2B C13B C12B 179.6(3) . .
C11B C12B C13B N2B -0.5(6) . .
C18B N3B C14B C15B 0.0(4) . .
Ni1B N3B C14B C15B -179.5(2) . .
N3B C14B C15B C16B -0.7(5) . .
C14B C15B C16B C17B 0.3(6) . .
C15B C16B C17B C18B 0.6(6) . .
C14B N3B C18B C17B 0.9(4) . .
Ni1B N3B C18B C17B -179.5(3) . .
C16B C17B C18B N3B -1.2(5) . .
