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#$Date: 2025-08-23 01:57:28 +0300 (Sat, 23 Aug 2025) $
#$Revision: 301878 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/15/7701533.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_7701533
loop_
_publ_author_name
'Gusev, Alexey'
'Nemec, Ivan'
'Herchel, Radovan'
'Riush, Irina'
'Titiš, Ján'
'Boča, Roman'
'Lyssenko, Konstantin'
'Kiskin, Mikhail'
'Eremenko, Igor'
'Linert, Wolfgang'
_publ_section_title
;
 Structural and magnetic characterization of Ni(ii), Co(ii), and Fe(ii)
 binuclear complexes on a bis(pyridyl-triazolyl)alkane basis.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10526
_journal_page_last               10536
_journal_paper_doi               10.1039/c9dt01391a
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C44 H56 Cl2 N16 Ni2 O18'
_chemical_formula_weight         1285.36
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-06-04 deposited with the CCDC.	2019-06-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 125.061(18)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.649(5)
_cell_length_b                   12.745(5)
_cell_length_c                   17.960(4)
_cell_measurement_reflns_used    11860
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.824
_cell_measurement_theta_min      2.962
_cell_volume                     2744.7(17)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_molecular_graphics    'MERCURY (Macrae et al., 2006)'
_computing_publication_material  ' enCIFer (Allen et al., 2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.906
_diffrn_measured_fraction_theta_max 0.906
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_unetI/netI     0.0543
_diffrn_reflns_Laue_measured_fraction_full 0.906
_diffrn_reflns_Laue_measured_fraction_max 0.906
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10822
_diffrn_reflns_point_group_measured_fraction_full 0.906
_diffrn_reflns_point_group_measured_fraction_max 0.906
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         3.173
_exptl_absorpt_coefficient_mu    0.870
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92334
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov  6 2009,16:24:50)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_description       prism
_exptl_crystal_F_000             1332
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.647
_refine_diff_density_min         -0.616
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.949
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     384
_refine_ls_number_reflns         4380
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      0.948
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0474
_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)+(0.0946P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1225
_refine_ls_wR_factor_ref         0.1321
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3236
_reflns_number_total             4380
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt01391a2.cif
_cod_data_source_block           5a
_cod_original_cell_volume        2744.7(16)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7701533
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.805
_shelx_estimated_absorpt_t_max   0.845
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Ni1 Ni 0.58799(4) 0.67760(3) 0.48149(3) 0.01843(17) Uani 1 1 d . .
O1 O 0.4585(2) 0.57128(17) 0.40290(14) 0.0211(6) Uani 1 1 d D .
O2 O 0.6158(2) 0.57337(17) 0.58191(14) 0.0206(6) Uani 1 1 d . .
N1 N 0.6926(3) 0.6010(2) 0.45547(18) 0.0232(7) Uani 1 1 d . .
N2 N 0.8053(3) 0.5282(2) 0.43031(19) 0.0291(8) Uani 1 1 d . .
H1N2 H 0.8575 0.4865 0.4371 0.035 Uiso 1 1 calc R U
N3 N 0.7465(3) 0.5972(2) 0.3609(2) 0.0308(8) Uani 1 1 d . .
N4 N 0.5496(3) 0.7595(2) 0.36615(17) 0.0215(7) Uani 1 1 d . .
N5 N 0.4989(3) 0.7781(2) 0.50974(17) 0.0213(7) Uani 1 1 d . .
N6 N 0.4098(3) 0.8848(2) 0.5397(2) 0.0290(8) Uani 1 1 d . .
H1N6 H 0.3547 0.9131 0.5392 0.035 Uiso 1 1 calc R U
N7 N 0.5141(3) 0.9235(2) 0.5868(2) 0.0278(8) Uani 1 1 d . .
N8 N 0.7143(3) 0.7860(2) 0.56811(18) 0.0205(7) Uani 1 1 d . .
C1 C 0.8308(4) 0.4738(3) 0.5755(2) 0.0324(10) Uani 1 1 d . .
H1A H 0.7815 0.4747 0.5966 0.039 Uiso 1 1 calc R U
H1B H 0.9000 0.5120 0.6212 0.039 Uiso 1 1 calc R U
C2 C 0.7742(3) 0.5314(3) 0.4871(2) 0.0247(9) Uani 1 1 d . .
C3 C 0.6807(3) 0.6409(3) 0.3795(2) 0.0216(8) Uani 1 1 d . .
C4 C 0.6044(3) 0.7273(3) 0.3304(2) 0.0216(8) Uani 1 1 d . .
C5 C 0.5929(4) 0.7762(3) 0.2572(2) 0.0301(9) Uani 1 1 d . .
H5 H 0.6320 0.7514 0.2330 0.036 Uiso 1 1 calc R U
C6 C 0.5231(4) 0.8623(3) 0.2196(2) 0.0348(10) Uani 1 1 d . .
H6 H 0.5140 0.8979 0.1693 0.042 Uiso 1 1 calc R U
C7 C 0.4675(4) 0.8957(3) 0.2553(2) 0.0337(10) Uani 1 1 d . .
H7 H 0.4191 0.9547 0.2303 0.040 Uiso 1 1 calc R U
C8 C 0.4829(3) 0.8422(3) 0.3286(2) 0.0257(9) Uani 1 1 d . .
H8 H 0.4439 0.8656 0.3533 0.031 Uiso 1 1 calc R U
C9 C 0.8187(4) 0.7894(3) 0.5918(2) 0.0268(10) Uani 1 1 d . .
H9 H 0.8429 0.7356 0.5703 0.032 Uiso 1 1 calc R U
C10 C 0.8933(4) 0.8668(3) 0.6459(2) 0.0317(9) Uani 1 1 d . .
H10 H 0.9669 0.8668 0.6609 0.038 Uiso 1 1 calc R U
C11 C 0.8590(4) 0.9441(3) 0.6778(3) 0.0345(11) Uani 1 1 d . .
H11 H 0.9089 0.9984 0.7154 0.041 Uiso 1 1 calc R U
C12 C 0.7519(4) 0.9423(3) 0.6550(2) 0.0307(10) Uani 1 1 d . .
H12 H 0.7274 0.9945 0.6775 0.037 Uiso 1 1 calc R U
C13 C 0.6805(3) 0.8634(3) 0.5988(2) 0.0231(9) Uani 1 1 d . .
C14 C 0.5650(3) 0.8570(3) 0.5667(2) 0.0220(9) Uani 1 1 d . .
C15 C 0.3999(4) 0.7982(3) 0.4936(2) 0.0253(9) Uani 1 1 d . .
C16 C 0.2944(4) 0.7376(3) 0.4357(3) 0.0327(10) Uani 1 1 d . .
H16A H 0.3101 0.6724 0.4149 0.039 Uiso 1 1 calc R U
H16B H 0.2407 0.7796 0.3811 0.039 Uiso 1 1 calc R U
C17 C 0.2412(4) 0.7089(3) 0.4853(3) 0.0348(10) Uani 1 1 d . .
H17A H 0.2968 0.6719 0.5425 0.042 Uiso 1 1 calc R U
H17B H 0.2194 0.7740 0.5014 0.042 Uiso 1 1 calc R U
C18 C 0.1392(4) 0.6396(3) 0.4282(3) 0.0350(10) Uani 1 1 d . .
H18A H 0.0922 0.6680 0.3656 0.042 Uiso 1 1 calc R U
H18B H 0.0949 0.6415 0.4539 0.042 Uiso 1 1 calc R U
C20 C 0.4544(3) 0.4991(2) 0.4481(2) 0.0168(8) Uani 1 1 d . .
O3 O 0.0480(3) 0.8895(3) 0.0803(2) 0.0556(9) Uani 1 1 d . .
O4 O 0.2230(3) 0.8610(3) 0.2145(2) 0.0530(9) Uani 1 1 d . .
O5 O 0.0608(3) 0.8337(2) 0.2083(2) 0.0483(9) Uani 1 1 d . .
O6 O 0.1083(3) 0.7189(2) 0.1364(3) 0.0652(11) Uani 1 1 d . .
Cl1 Cl 0.11039(9) 0.82583(7) 0.15968(6) 0.0327(3) Uani 1 1 d . .
O1S O 0.0429(3) 0.5843(3) 0.9096(2) 0.0619(10) Uani 1 1 d . .
C1S C -0.0457(4) 0.6241(3) 0.8777(3) 0.0403(11) Uani 1 1 d . .
C2S C -0.0897(5) 0.6503(5) 0.9332(3) 0.0639(16) Uani 1 1 d . .
H2S1 H -0.0468 0.6120 0.9910 0.096 Uiso 1 1 calc R U
H2S2 H -0.1684 0.6300 0.8995 0.096 Uiso 1 1 calc R U
H2S3 H -0.0826 0.7259 0.9453 0.096 Uiso 1 1 calc R U
C3S C -0.1197(5) 0.6575(5) 0.7816(3) 0.0723(18) Uani 1 1 d . .
H3S1 H -0.0777 0.6578 0.7544 0.109 Uiso 1 1 calc R U
H3S2 H -0.1479 0.7282 0.7784 0.109 Uiso 1 1 calc R U
H3S3 H -0.1825 0.6086 0.7481 0.109 Uiso 1 1 calc R U
O2S O 0.2600(3) 0.9825(2) 0.55601(18) 0.0397(7) Uani 1 1 d D .
O3S O 0.2884(5) 0.5763(4) 0.2122(2) 0.116(2) Uani 1 1 d D .
H2SA H 0.266(5) 0.966(6) 0.605(2) 0.139 Uiso 1 1 d D U
H2SB H 0.192(2) 0.972(6) 0.513(3) 0.139 Uiso 1 1 d D U
H3SB H 0.344(3) 0.585(5) 0.2674(14) 0.139 Uiso 1 1 d D U
H3SA H 0.237(4) 0.615(5) 0.205(4) 0.139 Uiso 1 1 d D U
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
N1 Ni1 O2 95.30(10) . .
N1 Ni1 O1 92.51(11) . .
O2 Ni1 O1 79.70(9) . .
N1 Ni1 N4 79.94(11) . .
O2 Ni1 N4 170.12(9) . .
O1 Ni1 N4 91.79(10) . .
N1 Ni1 N5 169.88(12) . .
O2 Ni1 N5 91.10(10) . .
O1 Ni1 N5 96.35(11) . .
N4 Ni1 N5 94.86(11) . .
N1 Ni1 N8 91.48(12) . .
O2 Ni1 N8 97.28(10) . .
O1 Ni1 N8 175.20(9) . .
N4 Ni1 N8 91.53(11) . .
N5 Ni1 N8 79.91(12) . .
C20 O1 Ni1 113.7(2) . .
C20 O2 Ni1 113.22(19) 3_666 .
C2 N1 C3 104.0(3) . .
C2 N1 Ni1 144.6(2) . .
C3 N1 Ni1 111.2(2) . .
C2 N2 N3 111.5(3) . .
C2 N2 H1N2 124.2 . .
N3 N2 H1N2 124.2 . .
C3 N3 N2 102.4(3) . .
C8 N4 C4 117.7(3) . .
C8 N4 Ni1 126.9(2) . .
C4 N4 Ni1 115.2(2) . .
C15 N5 C14 103.7(3) . .
C15 N5 Ni1 145.1(2) . .
C14 N5 Ni1 111.2(3) . .
C15 N6 N7 111.9(3) . .
C15 N6 H1N6 124.1 . .
N7 N6 H1N6 124.1 . .
C14 N7 N6 102.1(3) . .
C9 N8 C13 117.8(3) . .
C9 N8 Ni1 128.1(2) . .
C13 N8 Ni1 114.0(3) . .
C2 C1 C18 114.6(3) . 3_666
C2 C1 H1A 108.6 . .
C18 C1 H1A 108.6 3_666 .
C2 C1 H1B 108.6 . .
C18 C1 H1B 108.6 3_666 .
H1A C1 H1B 107.6 . .
N1 C2 N2 108.2(3) . .
N1 C2 C1 126.6(3) . .
N2 C2 C1 124.9(4) . .
N3 C3 N1 113.9(3) . .
N3 C3 C4 126.2(3) . .
N1 C3 C4 119.9(3) . .
N4 C4 C5 122.5(3) . .
N4 C4 C3 113.8(3) . .
C5 C4 C3 123.6(3) . .
C4 C5 C6 118.5(4) . .
C4 C5 H5 120.7 . .
C6 C5 H5 120.7 . .
C7 C6 C5 119.5(3) . .
C7 C6 H6 120.3 . .
C5 C6 H6 120.3 . .
C6 C7 C8 118.7(4) . .
C6 C7 H7 120.7 . .
C8 C7 H7 120.7 . .
N4 C8 C7 123.1(3) . .
N4 C8 H8 118.5 . .
C7 C8 H8 118.5 . .
N8 C9 C10 123.3(4) . .
N8 C9 H9 118.3 . .
C10 C9 H9 118.3 . .
C11 C10 C9 118.5(4) . .
C11 C10 H10 120.7 . .
C9 C10 H10 120.7 . .
C10 C11 C12 119.5(4) . .
C10 C11 H11 120.2 . .
C12 C11 H11 120.2 . .
C11 C12 C13 119.0(4) . .
C11 C12 H12 120.5 . .
C13 C12 H12 120.5 . .
N8 C13 C12 121.8(4) . .
N8 C13 C14 114.5(3) . .
C12 C13 C14 123.7(3) . .
N7 C14 N5 114.4(4) . .
N7 C14 C13 125.2(3) . .
N5 C14 C13 120.4(3) . .
N5 C15 N6 107.9(4) . .
N5 C15 C16 128.0(3) . .
N6 C15 C16 124.1(4) . .
C15 C16 C17 112.9(3) . .
C15 C16 H16A 109.0 . .
C17 C16 H16A 109.0 . .
C15 C16 H16B 109.0 . .
C17 C16 H16B 109.0 . .
H16A C16 H16B 107.8 . .
C18 C17 C16 112.3(3) . .
C18 C17 H17A 109.1 . .
C16 C17 H17A 109.1 . .
C18 C17 H17B 109.1 . .
C16 C17 H17B 109.1 . .
H17A C17 H17B 107.9 . .
C17 C18 C1 112.7(4) . 3_666
C17 C18 H18A 109.1 . .
C1 C18 H18A 109.1 3_666 .
C17 C18 H18B 109.1 . .
C1 C18 H18B 109.1 3_666 .
H18A C18 H18B 107.8 . .
O2 C20 O1 126.7(3) 3_666 .
O2 C20 C20 117.2(3) 3_666 3_666
O1 C20 C20 116.1(4) . 3_666
O6 Cl1 O4 109.0(2) . .
O6 Cl1 O5 108.4(2) . .
O4 Cl1 O5 110.5(2) . .
O6 Cl1 O3 111.0(2) . .
O4 Cl1 O3 109.6(2) . .
O5 Cl1 O3 108.3(2) . .
O1S C1S C3S 123.4(5) . .
O1S C1S C2S 122.7(4) . .
C3S C1S C2S 113.9(5) . .
C1S C2S H2S1 109.5 . .
C1S C2S H2S2 109.5 . .
H2S1 C2S H2S2 109.5 . .
C1S C2S H2S3 109.5 . .
H2S1 C2S H2S3 109.5 . .
H2S2 C2S H2S3 109.5 . .
C1S C3S H3S1 109.5 . .
C1S C3S H3S2 109.5 . .
H3S1 C3S H3S2 109.5 . .
C1S C3S H3S3 109.5 . .
H3S1 C3S H3S3 109.5 . .
H3S2 C3S H3S3 109.5 . .
H2SA O2S H2SB 105(2) . .
H3SB O3S H3SA 105(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 N1 2.083(3) .
Ni1 O2 2.083(2) .
Ni1 O1 2.085(2) .
Ni1 N4 2.088(3) .
Ni1 N5 2.088(3) .
Ni1 N8 2.108(3) .
O1 C20 1.251(4) .
O2 C20 1.251(4) 3_666
N1 C2 1.327(5) .
N1 C3 1.371(4) .
N2 C2 1.335(5) .
N2 N3 1.354(4) .
N2 H1N2 0.8800 .
N3 C3 1.310(5) .
N4 C8 1.328(4) .
N4 C4 1.349(5) .
N5 C15 1.330(5) .
N5 C14 1.363(4) .
N6 C15 1.337(5) .
N6 N7 1.344(5) .
N6 H1N6 0.8800 .
N7 C14 1.310(5) .
N8 C9 1.332(5) .
N8 C13 1.355(5) .
C1 C2 1.495(5) .
C1 C18 1.524(5) 3_666
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C3 C4 1.452(5) .
C4 C5 1.375(5) .
C5 C6 1.383(6) .
C5 H5 0.9500 .
C6 C7 1.362(6) .
C6 H6 0.9500 .
C7 C8 1.382(5) .
C7 H7 0.9500 .
C8 H8 0.9500 .
C9 C10 1.376(5) .
C9 H9 0.9500 .
C10 C11 1.371(6) .
C10 H10 0.9500 .
C11 C12 1.376(6) .
C11 H11 0.9500 .
C12 C13 1.382(5) .
C12 H12 0.9500 .
C13 C14 1.442(6) .
C15 C16 1.491(6) .
C16 C17 1.527(5) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 C18 1.517(6) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 C1 1.524(5) 3_666
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C20 O2 1.251(4) 3_666
C20 C20 1.548(6) 3_666
O3 Cl1 1.425(3) .
O4 Cl1 1.424(3) .
O5 Cl1 1.425(3) .
O6 Cl1 1.421(3) .
O1S C1S 1.189(5) .
C1S C3S 1.479(6) .
C1S C2S 1.503(7) .
C2S H2S1 0.9800 .
C2S H2S2 0.9800 .
C2S H2S3 0.9800 .
C3S H3S1 0.9800 .
C3S H3S2 0.9800 .
C3S H3S3 0.9800 .
O2S H2SA 0.854(10) .
O2S H2SB 0.853(10) .
O3S H3SB 0.853(10) .
O3S H3SA 0.851(10) .
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
C2 N2 N3 C3 0.3(4) . .
C15 N6 N7 C14 0.1(4) . .
C3 N1 C2 N2 -2.2(4) . .
Ni1 N1 C2 N2 -175.7(3) . .
C3 N1 C2 C1 171.9(4) . .
Ni1 N1 C2 C1 -1.6(7) . .
N3 N2 C2 N1 1.2(4) . .
N3 N2 C2 C1 -173.0(3) . .
C18 C1 C2 N1 142.6(4) 3_666 .
C18 C1 C2 N2 -44.3(5) 3_666 .
N2 N3 C3 N1 -1.8(4) . .
N2 N3 C3 C4 175.2(3) . .
C2 N1 C3 N3 2.5(4) . .
Ni1 N1 C3 N3 178.5(2) . .
C2 N1 C3 C4 -174.6(3) . .
Ni1 N1 C3 C4 1.4(4) . .
C8 N4 C4 C5 -0.4(5) . .
Ni1 N4 C4 C5 -176.7(3) . .
C8 N4 C4 C3 176.2(3) . .
Ni1 N4 C4 C3 -0.1(4) . .
N3 C3 C4 N4 -177.7(4) . .
N1 C3 C4 N4 -0.9(5) . .
N3 C3 C4 C5 -1.1(6) . .
N1 C3 C4 C5 175.6(3) . .
N4 C4 C5 C6 0.6(6) . .
C3 C4 C5 C6 -175.6(4) . .
C4 C5 C6 C7 -0.4(6) . .
C5 C6 C7 C8 0.1(6) . .
C4 N4 C8 C7 0.1(5) . .
Ni1 N4 C8 C7 175.8(3) . .
C6 C7 C8 N4 0.1(6) . .
C13 N8 C9 C10 0.4(5) . .
Ni1 N8 C9 C10 177.0(3) . .
N8 C9 C10 C11 0.5(5) . .
C9 C10 C11 C12 -0.1(5) . .
C10 C11 C12 C13 -1.2(5) . .
C9 N8 C13 C12 -1.8(5) . .
Ni1 N8 C13 C12 -178.8(3) . .
C9 N8 C13 C14 177.2(3) . .
Ni1 N8 C13 C14 0.1(3) . .
C11 C12 C13 N8 2.2(5) . .
C11 C12 C13 C14 -176.7(3) . .
N6 N7 C14 N5 -0.2(4) . .
N6 N7 C14 C13 178.8(3) . .
C15 N5 C14 N7 0.2(4) . .
Ni1 N5 C14 N7 179.5(2) . .
C15 N5 C14 C13 -178.8(3) . .
Ni1 N5 C14 C13 0.5(4) . .
N8 C13 C14 N7 -179.4(3) . .
C12 C13 C14 N7 -0.5(5) . .
N8 C13 C14 N5 -0.4(4) . .
C12 C13 C14 N5 178.5(3) . .
C14 N5 C15 N6 -0.1(4) . .
Ni1 N5 C15 N6 -179.0(3) . .
C14 N5 C15 C16 -179.7(3) . .
Ni1 N5 C15 C16 1.4(6) . .
N7 N6 C15 N5 0.0(4) . .
N7 N6 C15 C16 179.6(3) . .
N5 C15 C16 C17 127.8(4) . .
N6 C15 C16 C17 -51.8(5) . .
C15 C16 C17 C18 -175.3(3) . .
C16 C17 C18 C1 76.3(4) . 3_666
Ni1 O1 C20 O2 178.7(3) . 3_666
Ni1 O1 C20 C20 -1.0(4) . 3_666
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168342649
