#------------------------------------------------------------------------------
#$Date: 2025-08-21 22:04:39 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301851 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/65/7056556.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_7056556
loop_
_publ_author_name
'Nemec, Ivan'
'Herchel, Radovan'
'Machata, Marek'
'Travnicek, Zdenek'
_publ_section_title
;
 Tetranuclear Ni(II) and Co(II) Schiff-base complexes with an M4O6
 defective dicubane-like core: zero-field SMM behavior in the cobalt
 analogue
;
_journal_issue                   19
_journal_name_full               'New J. Chem.'
_journal_page_first              11258
_journal_page_last               11267
_journal_paper_doi               10.1039/C7NJ02281F
_journal_volume                  41
_journal_year                    2017
_chemical_formula_sum            'C27 H22 N2 Ni2 O5'
_chemical_formula_weight         571.87
_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_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-12-21 deposited with the CCDC.
2017-08-28 downloaded from the CCDC.
;
_cell_angle_alpha                112.276(5)
_cell_angle_beta                 97.062(4)
_cell_angle_gamma                108.048(4)
_cell_formula_units_Z            2
_cell_length_a                   8.4860(4)
_cell_length_b                   12.0008(7)
_cell_length_c                   12.9636(7)
_cell_measurement_reflns_used    11222
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.128
_cell_measurement_theta_min      2.888
_cell_volume                     1117.37(12)
_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, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_av_unetI/netI     0.0523
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10609
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.994
_diffrn_reflns_theta_max         24.994
_diffrn_reflns_theta_min         3.056
_exptl_absorpt_coefficient_mu    1.730
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.725
_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            green
_exptl_crystal_density_diffrn    1.700
_exptl_crystal_description       prism
_exptl_crystal_F_000             588
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.568
_refine_diff_density_min         -0.669
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         3932
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0340
_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)+(0.0423P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0713
_refine_ls_wR_factor_ref         0.0767
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3006
_reflns_number_total             3932
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7nj02281f2.cif
_cod_data_source_block           3
_cod_original_cell_volume        1117.36(11)
_cod_database_code               7056556
#BEGIN Tags that were not found in dictionaries:
_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   0.713
_shelx_estimated_absorpt_t_max   0.724
_exptl_absorpt_special_details
;
face-indexed (CrysAlis RED; Oxford Diffraction, 2006)
;
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C27 C 0.6411(4) 0.2146(3) 0.5698(3) 0.0352(8) Uani 1 1 d . . . . .
H27A H 0.6242 0.2644 0.6443 0.053 Uiso 1 1 calc R U . . .
H27B H 0.7304 0.1819 0.5827 0.053 Uiso 1 1 calc R U . . .
H27C H 0.5329 0.1408 0.5202 0.053 Uiso 1 1 calc R U . . .
O5 O 0.6934(2) 0.29744(18) 0.51443(16) 0.0229(5) Uani 1 1 d . . . . .
H1O5 H 0.7675 0.2800 0.4811 0.027 Uiso 1 1 calc R U . . .
C1 C 0.6267(3) 0.5345(3) 0.7059(2) 0.0183(6) Uani 1 1 d . . . . .
C2 C 0.5073(4) 0.4442(3) 0.7281(2) 0.0217(7) Uani 1 1 d . . . . .
H2 H 0.4093 0.3764 0.6678 0.026 Uiso 1 1 calc R U . . .
C3 C 0.5320(4) 0.4538(3) 0.8389(3) 0.0313(8) Uani 1 1 d . . . . .
H3 H 0.4509 0.3920 0.8549 0.038 Uiso 1 1 calc R U . . .
C4 C 0.6743(4) 0.5528(3) 0.9268(3) 0.0323(8) Uani 1 1 d . . . . .
H4 H 0.6903 0.5585 1.0027 0.039 Uiso 1 1 calc R U . . .
C5 C 0.7920(4) 0.6423(3) 0.9050(3) 0.0298(7) Uani 1 1 d . . . . .
H5 H 0.8885 0.7107 0.9661 0.036 Uiso 1 1 calc R U . . .
C6 C 0.7713(3) 0.6338(3) 0.7946(2) 0.0209(7) Uani 1 1 d . . . . .
C7 C 1.0086(4) 0.8249(3) 0.8303(3) 0.0289(7) Uani 1 1 d . . . . .
H7 H 1.0171 0.8506 0.9104 0.035 Uiso 1 1 calc R U . . .
C8 C 1.1309(3) 0.9102(3) 0.8001(3) 0.0255(7) Uani 1 1 d . . . . .
C9 C 1.2311(4) 1.0373(3) 0.8904(3) 0.0327(8) Uani 1 1 d . . . . .
H9 H 1.2181 1.0579 0.9664 0.039 Uiso 1 1 calc R U . . .
C10 C 1.3447(4) 1.1301(3) 0.8711(3) 0.0363(8) Uani 1 1 d . . . . .
H10 H 1.4085 1.2151 0.9324 0.044 Uiso 1 1 calc R U . . .
C11 C 1.3666(4) 1.0998(3) 0.7619(3) 0.0378(9) Uani 1 1 d . . . . .
H11 H 1.4469 1.1641 0.7480 0.045 Uiso 1 1 calc R U . . .
C12 C 1.2739(4) 0.9780(3) 0.6727(3) 0.0302(8) Uani 1 1 d . . . . .
H12 H 1.2922 0.9600 0.5983 0.036 Uiso 1 1 calc R U . . .
C13 C 1.1528(3) 0.8786(3) 0.6874(2) 0.0217(7) Uani 1 1 d . . . . .
C14 C 0.7879(7) 0.4696(4) 0.3251(4) 0.0145(11) Uani 0.767(4) 1 d D . P A 1
C15 C 0.9135(6) 0.5668(4) 0.3131(4) 0.0192(11) Uani 0.767(4) 1 d . . P A 1
H15 H 0.9728 0.6492 0.3786 0.023 Uiso 0.767(4) 1 calc R U P A 1
C16 C 0.9555(5) 0.5495(4) 0.2116(4) 0.0257(10) Uani 0.767(4) 1 d . . P A 1
H16 H 1.0431 0.6190 0.2082 0.031 Uiso 0.767(4) 1 calc R U P A 1
C17 C 0.8721(6) 0.4320(5) 0.1135(4) 0.0275(10) Uani 0.767(4) 1 d . . P A 1
H17 H 0.9004 0.4210 0.0425 0.033 Uiso 0.767(4) 1 calc R U P A 1
C18 C 0.7500(6) 0.3330(4) 0.1195(3) 0.0213(10) Uani 0.767(4) 1 d . . P A 1
H18 H 0.6951 0.2517 0.0522 0.026 Uiso 0.767(4) 1 calc R U P A 1
C19 C 0.7010(6) 0.3460(4) 0.2229(4) 0.0206(10) Uani 0.767(4) 1 d D . P A 1
C20 C 0.5625(4) 0.2317(4) 0.2123(3) 0.0213(9) Uani 0.767(4) 1 d D . P A 1
H20 H 0.5275 0.1540 0.1421 0.026 Uiso 0.767(4) 1 calc R U P A 1
C21 C 0.3502(6) 0.1109(4) 0.2749(4) 0.0181(10) Uani 0.767(4) 1 d D . P A 1
C22 C 0.3032(6) -0.0134(4) 0.1895(4) 0.0266(11) Uani 0.767(4) 1 d . . P A 1
H22 H 0.3605 -0.0284 0.1301 0.032 Uiso 0.767(4) 1 calc R U P A 1
C23 C 0.1738(6) -0.1166(4) 0.1891(4) 0.0250(10) Uani 0.767(4) 1 d . . P A 1
H23 H 0.1411 -0.2019 0.1285 0.030 Uiso 0.767(4) 1 calc R U P A 1
C24 C 0.0902(5) -0.0977(4) 0.2761(4) 0.0251(10) Uani 0.767(4) 1 d . . P A 1
H24 H 0.0015 -0.1698 0.2754 0.030 Uiso 0.767(4) 1 calc R U P A 1
C25 C 0.1367(7) 0.0264(5) 0.3635(4) 0.0231(10) Uani 0.767(4) 1 d . . P A 1
H25 H 0.0818 0.0393 0.4242 0.028 Uiso 0.767(4) 1 calc R U P A 1
C26 C 0.2648(9) 0.1335(4) 0.3634(6) 0.0201(11) Uani 0.767(4) 1 d D . P A 1
N1 N 0.8883(3) 0.7164(2) 0.7581(2) 0.0232(6) Uani 1 1 d . . . . .
N2 N 0.4833(4) 0.2263(3) 0.2893(3) 0.0182(9) Uani 0.767(4) 1 d D . P A 1
Ni1 Ni 0.83396(4) 0.64918(3) 0.58513(3) 0.01725(12) Uani 1 1 d . . . . .
Ni2 Ni 0.54339(4) 0.37320(3) 0.44487(3) 0.01620(11) Uani 1 1 d . . . . .
O1 O 0.6084(2) 0.53079(16) 0.59917(15) 0.0157(4) Uani 1 1 d . . . . .
O2 O 1.0670(2) 0.76369(18) 0.59671(16) 0.0219(5) Uani 1 1 d . . . . .
O3 O 0.7558(2) 0.49069(17) 0.42802(15) 0.0202(4) Uani 1 1 d D . . . .
O4 O 0.3128(2) 0.25498(17) 0.44582(16) 0.0203(4) Uani 1 1 d D . . . .
N2B N 0.5453(16) 0.2663(12) 0.2852(14) 0.0182(9) Uani 0.233(4) 1 d D . P A 2
C14B C 0.263(3) 0.1258(9) 0.3676(15) 0.0145(11) Uani 0.233(4) 1 d DG . P A 2
C15B C 0.136(2) 0.0421(14) 0.3925(12) 0.0192(11) Uani 0.233(4) 1 d G . P A 2
H15B H 0.1012 0.0756 0.4609 0.023 Uiso 0.233(4) 1 calc R U P A 2
C16B C 0.0595(15) -0.0904(12) 0.3171(12) 0.0257(10) Uani 0.233(4) 1 d G . P A 2
H16B H -0.0272 -0.1476 0.3341 0.031 Uiso 0.233(4) 1 calc R U P A 2
C17B C 0.1101(15) -0.1393(8) 0.2169(10) 0.0275(10) Uani 0.233(4) 1 d G . P A 2
H17B H 0.0580 -0.2299 0.1654 0.033 Uiso 0.233(4) 1 calc R U P A 2
C18B C 0.2370(18) -0.0557(13) 0.1920(9) 0.0213(10) Uani 0.233(4) 1 d G . P A 2
H18B H 0.2716 -0.0891 0.1235 0.026 Uiso 0.233(4) 1 calc R U P A 2
C19B C 0.313(2) 0.0769(12) 0.2674(15) 0.0206(10) Uani 0.233(4) 1 d DG . P A 2
C20B C 0.4495(14) 0.1463(12) 0.2290(11) 0.0213(9) Uani 0.233(4) 1 d D . P A 2
H20B H 0.4671 0.0982 0.1572 0.026 Uiso 0.233(4) 1 calc R U P A 2
C21B C 0.6738(19) 0.3302(14) 0.2407(12) 0.0181(10) Uani 0.233(4) 1 d DG . P A 2
C22B C 0.6814(14) 0.2941(10) 0.1267(10) 0.0266(11) Uani 0.233(4) 1 d G . P A 2
H22B H 0.6026 0.2120 0.0671 0.032 Uiso 0.233(4) 1 calc R U P A 2
C23B C 0.8044(17) 0.3782(13) 0.0998(8) 0.0250(10) Uani 0.233(4) 1 d G . P A 2
H23B H 0.8096 0.3535 0.0218 0.030 Uiso 0.233(4) 1 calc R U P A 2
C24B C 0.9197(16) 0.4983(12) 0.1869(13) 0.0251(10) Uani 0.233(4) 1 d G . P A 2
H24B H 1.0038 0.5558 0.1685 0.030 Uiso 0.233(4) 1 calc R U P A 2
C25B C 0.912(2) 0.5345(11) 0.3009(11) 0.0231(10) Uani 0.233(4) 1 d G . P A 2
H25B H 0.9909 0.6166 0.3604 0.028 Uiso 0.233(4) 1 calc R U P A 2
C26B C 0.789(2) 0.4504(16) 0.3278(9) 0.0201(11) Uani 0.233(4) 1 d DG . P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3390 1.1120 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 '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
O5 C27 H27A 109.5 . .
O5 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
O5 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C27 O5 Ni2 126.73(16) . .
C27 O5 H1O5 109.5 . .
Ni2 O5 H1O5 116.6 . .
O1 C1 C2 121.9(2) . .
O1 C1 C6 117.9(2) . .
C2 C1 C6 120.3(3) . .
C3 C2 C1 119.2(3) . .
C3 C2 H2 120.4 . .
C1 C2 H2 120.4 . .
C2 C3 C4 120.4(3) . .
C2 C3 H3 119.8 . .
C4 C3 H3 119.8 . .
C5 C4 C3 120.4(3) . .
C5 C4 H4 119.8 . .
C3 C4 H4 119.8 . .
C4 C5 C6 120.3(3) . .
C4 C5 H5 119.9 . .
C6 C5 H5 119.9 . .
C5 C6 C1 119.4(3) . .
C5 C6 N1 126.3(3) . .
C1 C6 N1 114.3(2) . .
N1 C7 C8 125.0(3) . .
N1 C7 H7 117.5 . .
C8 C7 H7 117.5 . .
C13 C8 C9 119.1(3) . .
C13 C8 C7 124.7(3) . .
C9 C8 C7 116.1(3) . .
C10 C9 C8 121.8(3) . .
C10 C9 H9 119.1 . .
C8 C9 H9 119.1 . .
C9 C10 C11 119.2(3) . .
C9 C10 H10 120.4 . .
C11 C10 H10 120.4 . .
C12 C11 C10 120.8(3) . .
C12 C11 H11 119.6 . .
C10 C11 H11 119.6 . .
C11 C12 C13 122.4(3) . .
C11 C12 H12 118.8 . .
C13 C12 H12 118.8 . .
O2 C13 C12 118.9(3) . .
O2 C13 C8 124.5(2) . .
C12 C13 C8 116.6(3) . .
O3 C14 C15 120.4(4) . .
O3 C14 C19 123.0(4) . .
C15 C14 C19 116.5(3) . .
C16 C15 C14 123.0(4) . .
C16 C15 H15 118.5 . .
C14 C15 H15 118.5 . .
C15 C16 C17 120.8(4) . .
C15 C16 H16 119.6 . .
C17 C16 H16 119.6 . .
C18 C17 C16 119.3(4) . .
C18 C17 H17 120.4 . .
C16 C17 H17 120.4 . .
C17 C18 C19 122.2(4) . .
C17 C18 H18 118.9 . .
C19 C18 H18 118.9 . .
C18 C19 C14 118.2(3) . .
C18 C19 C20 114.8(4) . .
C14 C19 C20 127.0(4) . .
N2 C20 C19 125.6(4) . .
N2 C20 H20 117.2 . .
C19 C20 H20 117.2 . .
C22 C21 C26 119.9(3) . .
C22 C21 N2 127.4(4) . .
C26 C21 N2 112.7(4) . .
C21 C22 C23 120.5(4) . .
C21 C22 H22 119.7 . .
C23 C22 H22 119.7 . .
C22 C23 C24 120.9(4) . .
C22 C23 H23 119.6 . .
C24 C23 H23 119.6 . .
C25 C24 C23 119.6(4) . .
C25 C24 H24 120.2 . .
C23 C24 H24 120.2 . .
C24 C25 C26 120.4(4) . .
C24 C25 H25 119.8 . .
C26 C25 H25 119.8 . .
O4 C26 C25 122.3(5) . .
O4 C26 C21 118.9(4) . .
C25 C26 C21 118.7(4) . .
C7 N1 C6 122.1(2) . .
C7 N1 Ni1 124.4(2) . .
C6 N1 Ni1 113.32(17) . .
C20 N2 C21 123.2(4) . .
C20 N2 Ni2 124.0(3) . .
C21 N2 Ni2 112.7(3) . .
O2 Ni1 N1 91.47(9) . .
O2 Ni1 O4 102.23(8) . 2_666
N1 Ni1 O4 102.54(9) . 2_666
O2 Ni1 O3 105.94(7) . .
N1 Ni1 O3 146.93(9) . .
O4 Ni1 O3 100.93(7) 2_666 .
O2 Ni1 O1 170.40(7) . .
N1 Ni1 O1 79.91(8) . .
O4 Ni1 O1 83.92(7) 2_666 .
O3 Ni1 O1 79.77(7) . .
N2 Ni2 O3 95.65(10) . .
N2B Ni2 O3 77.8(3) . .
N2 Ni2 O1 176.47(11) . .
N2B Ni2 O1 159.2(3) . .
O3 Ni2 O1 81.71(7) . .
N2 Ni2 O4 81.15(10) . .
N2B Ni2 O4 98.7(3) . .
O3 Ni2 O4 173.31(7) . .
O1 Ni2 O4 101.23(7) . .
N2 Ni2 O5 90.47(12) . .
N2B Ni2 O5 91.7(5) . .
O3 Ni2 O5 89.40(7) . .
O1 Ni2 O5 91.84(7) . .
O4 Ni2 O5 96.48(7) . .
N2 Ni2 O1 98.15(12) . 2_666
N2B Ni2 O1 97.3(5) . 2_666
O3 Ni2 O1 92.15(7) . 2_666
O1 Ni2 O1 79.66(7) . 2_666
O4 Ni2 O1 82.53(7) . 2_666
O5 Ni2 O1 171.04(7) . 2_666
C1 O1 Ni2 127.81(16) . .
C1 O1 Ni1 111.91(15) . .
Ni2 O1 Ni1 98.34(7) . .
C1 O1 Ni2 117.63(15) . 2_666
Ni2 O1 Ni2 100.34(7) . 2_666
Ni1 O1 Ni2 94.51(7) . 2_666
C13 O2 Ni1 121.47(16) . .
C26B O3 Ni2 117.5(8) . .
C14 O3 Ni2 122.4(2) . .
C26B O3 Ni1 142.2(7) . .
C14 O3 Ni1 134.9(2) . .
Ni2 O3 Ni1 100.07(8) . .
C26 O4 Ni2 110.8(3) . .
C14B O4 Ni2 113.3(7) . .
C26 O4 Ni1 113.9(4) . 2_666
C14B O4 Ni1 116.7(11) . 2_666
Ni2 O4 Ni1 98.80(8) . 2_666
C20B N2B C21B 121.5(14) . .
C20B N2B Ni2 122.2(10) . .
C21B N2B Ni2 116.0(9) . .
O4 C14B C15B 112.2(11) . .
O4 C14B C19B 127.6(11) . .
C15B C14B C19B 120.0 . .
C16B C15B C14B 120.0 . .
C16B C15B H15B 120.0 . .
C14B C15B H15B 120.0 . .
C15B C16B C17B 120.0 . .
C15B C16B H16B 120.0 . .
C17B C16B H16B 120.0 . .
C18B C17B C16B 120.0 . .
C18B C17B H17B 120.0 . .
C16B C17B H17B 120.0 . .
C17B C18B C19B 120.0 . .
C17B C18B H18B 120.0 . .
C19B C18B H18B 120.0 . .
C18B C19B C14B 120.0 . .
C18B C19B C20B 111.5(11) . .
C14B C19B C20B 128.5(11) . .
N2B C20B C19B 124.2(12) . .
N2B C20B H20B 117.9 . .
C19B C20B H20B 117.9 . .
C22B C21B C26B 120.0 . .
C22B C21B N2B 128.9(12) . .
C26B C21B N2B 110.6(12) . .
C21B C22B C23B 120.0 . .
C21B C22B H22B 120.0 . .
C23B C22B H22B 120.0 . .
C24B C23B C22B 120.0 . .
C24B C23B H23B 120.0 . .
C22B C23B H23B 120.0 . .
C23B C24B C25B 120.0 . .
C23B C24B H24B 120.0 . .
C25B C24B H24B 120.0 . .
C26B C25B C24B 120.0 . .
C26B C25B H25B 120.0 . .
C24B C25B H25B 120.0 . .
O3 C26B C25B 121.2(12) . .
O3 C26B C21B 117.4(12) . .
C25B C26B C21B 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C27 O5 1.430(3) .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
O5 Ni2 2.0776(19) .
O5 H1O5 0.8400 .
C1 O1 1.355(3) .
C1 C2 1.383(4) .
C1 C6 1.399(4) .
C2 C3 1.381(4) .
C2 H2 0.9500 .
C3 C4 1.383(4) .
C3 H3 0.9500 .
C4 C5 1.366(4) .
C4 H4 0.9500 .
C5 C6 1.381(4) .
C5 H5 0.9500 .
C6 N1 1.433(3) .
C7 N1 1.277(4) .
C7 C8 1.423(4) .
C7 H7 0.9500 .
C8 C13 1.416(4) .
C8 C9 1.421(4) .
C9 C10 1.355(4) .
C9 H9 0.9500 .
C10 C11 1.374(5) .
C10 H10 0.9500 .
C11 C12 1.369(4) .
C11 H11 0.9500 .
C12 C13 1.405(4) .
C12 H12 0.9500 .
C13 O2 1.324(3) .
C14 O3 1.340(4) .
C14 C15 1.389(5) .
C14 C19 1.446(5) .
C15 C16 1.362(5) .
C15 H15 0.9500 .
C16 C17 1.381(6) .
C16 H16 0.9500 .
C17 C18 1.348(5) .
C17 H17 0.9500 .
C18 C19 1.419(6) .
C18 H18 0.9500 .
C19 C20 1.450(5) .
C20 N2 1.281(5) .
C20 H20 0.9500 .
C21 C22 1.372(5) .
C21 C26 1.416(6) .
C21 N2 1.418(5) .
C22 C23 1.375(5) .
C22 H22 0.9500 .
C23 C24 1.389(6) .
C23 H23 0.9500 .
C24 C25 1.380(6) .
C24 H24 0.9500 .
C25 C26 1.404(5) .
C25 H25 0.9500 .
C26 O4 1.333(5) .
N1 Ni1 2.009(2) .
N2 Ni2 1.983(4) .
Ni1 O2 1.9772(17) .
Ni1 O4 2.0369(18) 2_666
Ni1 O3 2.0384(18) .
Ni1 O1 2.0763(17) .
Ni2 N2B 1.984(15) .
Ni2 O3 2.0100(17) .
Ni2 O1 2.0239(17) .
Ni2 O4 2.0350(17) .
Ni2 O1 2.1332(18) 2_666
O1 Ni2 2.1333(18) 2_666
O3 C26B 1.304(9) .
O4 C14B 1.381(8) .
O4 Ni1 2.0369(18) 2_666
N2B C20B 1.264(14) .
N2B C21B 1.443(13) .
C14B C15B 1.3900 .
C14B C19B 1.3900 .
C15B C16B 1.3900 .
C15B H15B 0.9500 .
C16B C17B 1.3900 .
C16B H16B 0.9500 .
C17B C18B 1.3900 .
C17B H17B 0.9500 .
C18B C19B 1.3900 .
C18B H18B 0.9500 .
C19B C20B 1.462(13) .
C20B H20B 0.9500 .
C21B C22B 1.3900 .
C21B C26B 1.3900 .
C22B C23B 1.3900 .
C22B H22B 0.9500 .
C23B C24B 1.3900 .
C23B H23B 0.9500 .
C24B C25B 1.3900 .
C24B H24B 0.9500 .
C25B C26B 1.3900 .
C25B H25B 0.9500 .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139178066
