#------------------------------------------------------------------------------
#$Date: 2025-08-19 13:43:10 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301803 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/20/82/2208274.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2208274
loop_
_publ_author_name
'Sarı, Musa'
'Atakol, Orhan'
'Svaboda, Ingrid'
'Fuess, Hartmut'
_publ_section_title
;Di-μ-acetato-bis[μ-2-hydroxy-N,N'-bis(2-oxidobenzyl)propane-1,3-diamine]bis(N,N'-dimethylformamide)trinickel(II)
 N,N'-dimethylformamide disolvate
;
_journal_coeditor_code           CF2005
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m563
_journal_page_last               m565
_journal_paper_doi               10.1107/S1600536806005976
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[(C44 H60 N6 Ni3 O12)].2C3 H7 N O '
_chemical_formula_moiety         'C44 H60 N6 Ni3 O12, 2 C3 H7 N O'
_chemical_formula_sum            'C50 H74 N8 Ni3 O14'
_chemical_formula_weight         1187.24
_chemical_name_systematic
;
Bis{[μ-N,N'-bis(2-hydroxybenzyl)-2-hydroxy-1,3 propandiaminato](acetato)
(N,N'-dimethylformamide)nickel(II)}nickel(II)
;
_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
_cell_angle_alpha                107.990(10)
_cell_angle_beta                 107.990(10)
_cell_angle_gamma                98.180(10)
_cell_formula_units_Z            1
_cell_length_a                   10.373(3)
_cell_length_b                   12.1250(10)
_cell_length_c                   12.8630(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      25.99
_cell_measurement_theta_min      1.80
_cell_volume                     1412.1(5)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf-Nonius, 1993)'
_computing_data_reduction        'XRED (Stoe & Cie, 1996)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       'ω/2θ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0
_diffrn_reflns_av_sigmaI/netI    0.0331
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5524
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         1.80
_diffrn_standards_decay_%        1.5
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.058
_exptl_absorpt_correction_T_max  0.900
_exptl_absorpt_correction_T_min  0.848
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'psi-scan (Fair, 1990)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             626
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.522
_refine_diff_density_min         -0.423
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         5524
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0335
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0558P)²+0.5368P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0887
_refine_ls_wR_factor_ref         0.0956
_reflns_number_gt                4342
_reflns_number_total             5524
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            cf2005.cif
_cod_data_source_block           I
_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 1527 2010-12-29 10:47:43Z saulius 

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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2208274
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
C C1 0.2252(2) 0.1753(2) 0.4682(2) 0.0342(5) Uani d . 1
C C2 0.3260(3) 0.1106(3) 0.4832(3) 0.0461(6) Uani d . 1
H H2 0.3059 0.0394 0.4953 0.055 Uiso calc R 1
C C3 0.4562(3) 0.1519(3) 0.4801(3) 0.0589(8) Uani d . 1
H H3 0.5224 0.1079 0.4904 0.071 Uiso calc R 1
C C4 0.4886(3) 0.2560(3) 0.4623(3) 0.0630(9) Uani d . 1
H H4 0.5751 0.2817 0.4582 0.076 Uiso calc R 1
C C5 0.3918(3) 0.3224(3) 0.4504(3) 0.0546(7) Uani d . 1
H H5 0.4143 0.3940 0.4395 0.066 Uiso calc R 1
C C6 0.2607(3) 0.2845(2) 0.4544(2) 0.0397(6) Uani d . 1
C C7 0.1600(3) 0.3625(2) 0.4521(3) 0.0459(6) Uani d . 1
H H7A 0.1403 0.3798 0.5236 0.055 Uiso calc R 1
H H7B 0.2047 0.4382 0.4516 0.055 Uiso calc R 1
C C8 -0.0569(3) 0.3958(2) 0.3421(3) 0.0513(7) Uani d . 1
H H8A -0.0002 0.4660 0.3410 0.062 Uiso calc R 1
H H8B -0.0796 0.4211 0.4121 0.062 Uiso calc R 1
C C9 -0.1926(3) 0.3468(3) 0.2334(3) 0.0490(7) Uani d . 1
H H9 -0.2320 0.4143 0.2268 0.059 Uiso calc R 1
C C10 -0.3015(3) 0.2552(3) 0.2392(2) 0.0458(6) Uani d . 1
H H10A -0.3102 0.2857 0.3152 0.055 Uiso calc R 1
H H10B -0.3916 0.2430 0.1789 0.055 Uiso calc R 1
C C11 -0.3831(3) 0.0472(3) 0.2142(2) 0.0454(6) Uani d . 1
H H11A -0.4694 0.0467 0.1562 0.054 Uiso calc R 1
H H11B -0.3938 0.0693 0.2896 0.054 Uiso calc R 1
C C12 -0.3631(3) -0.0765(2) 0.1808(2) 0.0407(6) Uani d . 1
C C13 -0.4583(3) -0.1684(3) 0.0788(3) 0.0579(8) Uani d . 1
H H13 -0.5307 -0.1506 0.0283 0.069 Uiso calc R 1
C C14 -0.4485(4) -0.2846(3) 0.0507(3) 0.0704(10) Uani d . 1
H H14 -0.5125 -0.3448 -0.0187 0.084 Uiso calc R 1
C C15 -0.3424(3) -0.3109(3) 0.1269(3) 0.0647(9) Uani d . 1
H H15 -0.3358 -0.3898 0.1092 0.078 Uiso calc R 1
C C16 -0.2455(3) -0.2214(2) 0.2295(3) 0.0504(7) Uani d . 1
H H16 -0.1758 -0.2410 0.2807 0.061 Uiso calc R 1
C C17 -0.2517(2) -0.1022(2) 0.2567(2) 0.0362(5) Uani d . 1
C C18 -0.1170(2) 0.2176(2) 0.5754(2) 0.0336(5) Uani d . 1
C C19 -0.1459(4) 0.3059(3) 0.6718(3) 0.0555(8) Uani d . 1
H H19A -0.2282 0.2682 0.6799 0.083 Uiso calc R 1
H H19B -0.1610 0.3744 0.6520 0.083 Uiso calc R 1
H H19C -0.0670 0.3314 0.7448 0.083 Uiso calc R 1
C C20 0.0522(3) -0.0066(3) 0.2061(2) 0.0434(6) Uani d . 1
H H20 0.042(3) -0.063(3) 0.239(3) 0.052 Uiso d . 1
C C21 0.1896(4) 0.0686(4) 0.1101(4) 0.0752(10) Uani d . 1
H H21A 0.2261 0.1476 0.1706 0.090 Uiso calc R 1
H H21B 0.1096 0.0674 0.0471 0.090 Uiso calc R 1
H H21C 0.2608 0.0475 0.0805 0.090 Uiso calc R 1
C C22 0.2276(5) -0.1048(4) 0.1663(4) 0.0904(13) Uani d . 1
H H22A 0.3243 -0.0644 0.2151 0.136 Uiso calc R 1
H H22B 0.2209 -0.1525 0.0888 0.136 Uiso calc R 1
H H22C 0.1904 -0.1559 0.2000 0.136 Uiso calc R 1
C C23 -0.2527(7) 0.4419(6) -0.0712(6) 0.121(2) Uani d . 1
H H23 -0.3247 0.3713 -0.1118 0.145 Uiso calc R 1
C C24 -0.3784(11) 0.4995(10) -0.2248(7) 0.242(6) Uani d . 1
H H24A -0.4632 0.4915 -0.2090 0.291 Uiso calc R 1
H H24B -0.3850 0.4274 -0.2867 0.291 Uiso calc R 1
H H24C -0.3655 0.5665 -0.2487 0.291 Uiso calc R 1
C C25 -0.1574(9) 0.6274(8) -0.0699(10) 0.224(6) Uani d . 1
H H25C -0.1789 0.6741 -0.1180 0.269 Uiso calc R 1
H H25B -0.0680 0.6114 -0.0646 0.269 Uiso calc R 1
H H25A -0.1538 0.6712 0.0076 0.269 Uiso calc R 1
N N1 -0.2663(2) 0.1395(2) 0.22258(19) 0.0375(5) Uani d . 1
N N2 0.0254(2) 0.30725(19) 0.3489(2) 0.0386(5) Uani d . 1
N N3 0.1482(2) -0.0169(2) 0.1586(2) 0.0492(6) Uani d . 1
N N4 -0.2611(6) 0.5190(5) -0.1203(4) 0.1183(18) Uani d . 1
O O1 0.09779(16) 0.13624(15) 0.46627(15) 0.0335(4) Uani d . 1
O O2 -0.15778(16) -0.01314(15) 0.35182(14) 0.0348(4) Uani d . 1
O O3 -0.07922(17) 0.12989(15) 0.59423(15) 0.0363(4) Uani d . 1
O O4 -0.13317(18) 0.24065(16) 0.48391(15) 0.0393(4) Uani d . 1
O O5 -0.01479(19) 0.06959(17) 0.20482(16) 0.0452(4) Uani d . 1
O O6 -0.1650(3) 0.2953(2) 0.1308(2) 0.0698(6) Uani d . 1
H H6A -0.169(4) 0.365(3) 0.092(3) 0.084 Uiso d . 1
O O7 -0.1694(4) 0.4448(4) 0.0165(4) 0.1244(14) Uani d . 1
Ni Ni1 -0.07870(3) 0.14768(3) 0.34931(3) 0.03056(10) Uani d . 1
Ni Ni2 0.0000 0.0000 0.5000 0.02874(11) Uani d S 1
H H1' -0.252(3) 0.120(2) 0.162(3) 0.037(7) Uiso d . 1
H H2' 0.041(3) 0.287(2) 0.289(3) 0.040(8) Uiso d . 1
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 C1 C2 . . 122.0(2) ?
O1 C1 C6 . . 119.6(2) ?
C2 C1 C6 . . 118.4(2) ?
C3 C2 C1 . . 120.4(3) ?
C3 C2 H2 . . 119.8 ?
C1 C2 H2 . . 119.8 ?
C4 C3 C2 . . 121.1(3) ?
C4 C3 H3 . . 119.5 ?
C2 C3 H3 . . 119.5 ?
C3 C4 C5 . . 119.2(3) ?
C3 C4 H4 . . 120.4 ?
C5 C4 H4 . . 120.4 ?
C4 C5 C6 . . 121.3(3) ?
C4 C5 H5 . . 119.3 ?
C6 C5 H5 . . 119.3 ?
C5 C6 C1 . . 119.5(3) ?
C5 C6 C7 . . 121.1(3) ?
C1 C6 C7 . . 119.3(2) ?
N2 C7 C6 . . 113.6(2) ?
N2 C7 H7A . . 108.8 ?
C6 C7 H7A . . 108.8 ?
N2 C7 H7B . . 108.8 ?
C6 C7 H7B . . 108.8 ?
H7A C7 H7B . . 107.7 ?
N2 C8 C9 . . 112.8(2) ?
N2 C8 H8A . . 109.0 ?
C9 C8 H8A . . 109.0 ?
N2 C8 H8B . . 109.0 ?
C9 C8 H8B . . 109.0 ?
H8A C8 H8B . . 107.8 ?
O6 C9 C10 . . 108.9(2) ?
O6 C9 C8 . . 110.4(2) ?
C10 C9 C8 . . 113.3(2) ?
O6 C9 H9 . . 108.0 ?
C10 C9 H9 . . 108.0 ?
C8 C9 H9 . . 108.0 ?
N1 C10 C9 . . 112.3(2) ?
N1 C10 H10A . . 109.1 ?
C9 C10 H10A . . 109.1 ?
N1 C10 H10B . . 109.1 ?
C9 C10 H10B . . 109.1 ?
H10A C10 H10B . . 107.9 ?
N1 C11 C12 . . 113.9(2) ?
N1 C11 H11A . . 108.8 ?
C12 C11 H11A . . 108.8 ?
N1 C11 H11B . . 108.8 ?
C12 C11 H11B . . 108.8 ?
H11A C11 H11B . . 107.7 ?
C13 C12 C17 . . 119.5(3) ?
C13 C12 C11 . . 120.5(2) ?
C17 C12 C11 . . 119.9(2) ?
C14 C13 C12 . . 121.7(3) ?
C14 C13 H13 . . 119.1 ?
C12 C13 H13 . . 119.1 ?
C13 C14 C15 . . 119.0(3) ?
C13 C14 H14 . . 120.5 ?
C15 C14 H14 . . 120.5 ?
C14 C15 C16 . . 120.9(3) ?
C14 C15 H15 . . 119.6 ?
C16 C15 H15 . . 119.6 ?
C15 C16 C17 . . 120.5(3) ?
C15 C16 H16 . . 119.7 ?
C17 C16 H16 . . 119.7 ?
O2 C17 C16 . . 122.5(2) ?
O2 C17 C12 . . 119.2(2) ?
C16 C17 C12 . . 118.3(2) ?
O3 C18 O4 . . 126.8(2) ?
O3 C18 C19 . . 117.2(2) ?
O4 C18 C19 . . 116.1(2) ?
C18 C19 H19A . . 109.5 ?
C18 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
C18 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
O5 C20 N3 . . 123.3(3) ?
O5 C20 H20 . . 125.3(19) ?
N3 C20 H20 . . 111.4(19) ?
N3 C21 H21A . . 109.5 ?
N3 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
N3 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
N3 C22 H22A . . 109.5 ?
N3 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
N3 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
O7 C23 N4 . . 131.1(7) ?
O7 C23 H23 . . 114.5 ?
N4 C23 H23 . . 114.5 ?
N4 C24 H24A . . 109.5 ?
N4 C24 H24B . . 109.5 ?
H24A C24 H24B . . 109.5 ?
N4 C24 H24C . . 109.5 ?
H24A C24 H24C . . 109.5 ?
H24B C24 H24C . . 109.5 ?
N4 C25 H25C . . 109.5 ?
N4 C25 H25B . . 109.5 ?
H25C C25 H25B . . 109.5 ?
N4 C25 H25A . . 109.5 ?
H25C C25 H25A . . 109.5 ?
H25B C25 H25A . . 109.5 ?
C10 N1 C11 . . 111.0(2) ?
C10 N1 Ni1 . . 114.39(17) ?
C11 N1 Ni1 . . 110.44(15) ?
C10 N1 H1' . . 106.9(19) ?
C11 N1 H1' . . 110.0(19) ?
Ni1 N1 H1' . . 104(2) ?
C8 N2 C7 . . 110.3(2) ?
C8 N2 Ni1 . . 115.29(17) ?
C7 N2 Ni1 . . 110.42(16) ?
C8 N2 H2' . . 107(2) ?
C7 N2 H2' . . 110(2) ?
Ni1 N2 H2' . . 104(2) ?
C20 N3 C21 . . 121.0(3) ?
C20 N3 C22 . . 121.1(3) ?
C21 N3 C22 . . 117.4(3) ?
C23 N4 C25 . . 120.1(6) ?
C23 N4 C24 . . 121.6(8) ?
C25 N4 C24 . . 118.2(6) ?
C1 O1 Ni1 . . 122.38(14) ?
C1 O1 Ni2 . . 135.92(15) ?
Ni1 O1 Ni2 . . 96.17(7) ?
C17 O2 Ni1 . . 122.60(15) ?
C17 O2 Ni2 . . 135.79(15) ?
Ni1 O2 Ni2 . . 96.89(7) ?
C18 O3 Ni2 . . 130.82(15) ?
C18 O4 Ni1 . . 123.88(16) ?
C20 O5 Ni1 . . 120.68(17) ?
C9 O6 H6A . . 103.1(19) ?
O2 Ni1 O1 . . 81.90(6) y
O2 Ni1 O4 . . 93.19(7) y
O1 Ni1 O4 . . 90.77(7) y
O2 Ni1 N2 . . 173.05(8) y
O1 Ni1 N2 . . 92.44(8) y
O4 Ni1 N2 . . 90.90(8) y
O2 Ni1 N1 . . 92.57(8) y
O1 Ni1 N1 . . 173.91(8) y
O4 Ni1 N1 . . 92.09(8) y
N2 Ni1 N1 . . 92.90(9) y
O2 Ni1 O5 . . 93.57(7) y
O1 Ni1 O5 . . 91.17(7) y
O4 Ni1 O5 . . 173.17(7) y
N2 Ni1 O5 . . 82.47(9) y
N1 Ni1 O5 . . 86.61(8) y
O2 Ni2 O2 2_556 . 180.0 ?
O2 Ni2 O1 2_556 . 98.83(7) ?
O2 Ni2 O1 . . 81.17(6) y
O2 Ni2 O1 2_556 2_556 81.17(6) ?
O2 Ni2 O1 . 2_556 98.83(7) ?
O1 Ni2 O1 . 2_556 180.00(6) ?
O2 Ni2 O3 2_556 2_556 86.69(7) ?
O2 Ni2 O3 . 2_556 93.31(7) ?
O1 Ni2 O3 . 2_556 94.15(7) ?
O1 Ni2 O3 2_556 2_556 85.85(7) ?
O2 Ni2 O3 2_556 . 93.31(7) ?
O2 Ni2 O3 . . 86.69(7) y
O1 Ni2 O3 . . 85.85(7) y
O1 Ni2 O3 2_556 . 94.15(7) ?
O3 Ni2 O3 2_556 . 180.00(9) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 O1 . 1.329(3) ?
C1 C2 . 1.396(3) ?
C1 C6 . 1.402(3) ?
C2 C3 . 1.388(4) ?
C2 H2 . 0.930 ?
C3 C4 . 1.366(4) ?
C3 H3 . 0.930 ?
C4 C5 . 1.375(5) ?
C4 H4 . 0.930 ?
C5 C6 . 1.395(4) ?
C5 H5 . 0.930 ?
C6 C7 . 1.504(4) ?
C7 N2 . 1.484(3) ?
C7 H7A . 0.970 ?
C7 H7B . 0.970 ?
C8 N2 . 1.471(3) ?
C8 C9 . 1.525(4) ?
C8 H8A . 0.970 ?
C8 H8B . 0.970 ?
C9 O6 . 1.411(4) ?
C9 C10 . 1.504(4) ?
C9 H9 . 0.980 ?
C10 N1 . 1.468(3) ?
C10 H10A . 0.970 ?
C10 H10B . 0.970 ?
C11 N1 . 1.480(3) ?
C11 C12 . 1.491(4) ?
C11 H11A . 0.970 ?
C11 H11B . 0.970 ?
C12 C13 . 1.387(4) ?
C12 C17 . 1.408(3) ?
C13 C14 . 1.369(5) ?
C13 H13 . 0.930 ?
C14 C15 . 1.380(5) ?
C14 H14 . 0.930 ?
C15 C16 . 1.384(4) ?
C15 H15 . 0.930 ?
C16 C17 . 1.394(4) ?
C16 H16 . 0.930 ?
C17 O2 . 1.327(3) ?
C18 O3 . 1.250(3) ?
C18 O4 . 1.259(3) ?
C18 C19 . 1.509(4) ?
C19 H19A . 0.960 ?
C19 H19B . 0.960 ?
C19 H19C . 0.960 ?
C20 O5 . 1.234(3) ?
C20 N3 . 1.320(3) ?
C20 H20 . 0.92(3) ?
C21 N3 . 1.444(4) ?
C21 H21A . 0.960 ?
C21 H21B . 0.960 ?
C21 H21C . 0.960 ?
C22 N3 . 1.445(4) ?
C22 H22A . 0.960 ?
C22 H22B . 0.960 ?
C22 H22C . 0.960 ?
C23 O7 . 1.177(7) ?
C23 N4 . 1.279(6) ?
C23 H23 . 0.930 ?
C24 N4 . 1.435(9) ?
C24 H24A . 0.960 ?
C24 H24B . 0.960 ?
C24 H24C . 0.960 ?
C25 N4 . 1.395(9) ?
C25 H25C . 0.960 ?
C25 H25B . 0.960 ?
C25 H25A . 0.960 ?
N1 Ni1 . 2.084(2) y
N1 H1' . 0.81(3) ?
N2 Ni1 . 2.080(2) y
N2 H2' . 0.81(3) ?
O1 Ni1 . 2.0339(16) y
O1 Ni2 . 2.0453(15) y
O2 Ni1 . 2.0189(16) y
O2 Ni2 . 2.0374(16) y
O3 Ni2 . 2.1044(16) y
O4 Ni1 . 2.0412(17) y
O5 Ni1 . 2.1545(18) y
O6 H6A . 1.11(4) ?
Ni2 O2 2_556 2.0374(16) ?
Ni2 O1 2_556 2.0453(15) ?
Ni2 O3 2_556 2.1044(16) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N1 H1' O6 0.81(3) 2.39(3) 2.765(3) 109(2) y
N2 H2' O6 0.81(3) 2.49(3) 2.836(3) 107(2) y
O6 H6A O7^i^ 1.11(4) 1.57(4) 2.660(4) 168(3) y
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_site_symmetry_4
_geom_torsion
O1 C1 C2 C3 . 177.5(3)
C6 C1 C2 C3 . -2.3(4)
C1 C2 C3 C4 . -0.1(5)
C2 C3 C4 C5 . 1.8(5)
C3 C4 C5 C6 . -1.0(5)
C4 C5 C6 C1 . -1.4(4)
C4 C5 C6 C7 . 174.6(3)
O1 C1 C6 C5 . -176.8(2)
C2 C1 C6 C5 . 3.0(4)
O1 C1 C6 C7 . 7.1(4)
C2 C1 C6 C7 . -173.1(3)
C5 C6 C7 N2 . 118.6(3)
C1 C6 C7 N2 . -65.3(3)
N2 C8 C9 O6 . -51.2(3)
N2 C8 C9 C10 . 71.3(3)
O6 C9 C10 N1 . 50.1(3)
C8 C9 C10 N1 . -73.3(3)
N1 C11 C12 C13 . -119.7(3)
N1 C11 C12 C17 . 64.3(3)
C17 C12 C13 C14 . 1.2(5)
C11 C12 C13 C14 . -174.9(3)
C12 C13 C14 C15 . 1.0(6)
C13 C14 C15 C16 . -1.0(6)
C14 C15 C16 C17 . -1.3(5)
C15 C16 C17 O2 . -177.4(3)
C15 C16 C17 C12 . 3.5(4)
C13 C12 C17 O2 . 177.4(2)
C11 C12 C17 O2 . -6.5(4)
C13 C12 C17 C16 . -3.4(4)
C11 C12 C17 C16 . 172.7(2)
C9 C10 N1 C11 . -173.0(2)
C9 C10 N1 Ni1 . 61.2(3)
C12 C11 N1 C10 . 172.0(2)
C12 C11 N1 Ni1 . -60.0(2)
C9 C8 N2 C7 . 176.4(2)
C9 C8 N2 Ni1 . -57.7(3)
C6 C7 N2 C8 . -170.6(2)
C6 C7 N2 Ni1 . 60.8(3)
O5 C20 N3 C21 . 5.4(5)
O5 C20 N3 C22 . 177.7(3)
O7 C23 N4 C25 . 1.7(8)
O7 C23 N4 C24 . -175.8(5)
C2 C1 O1 Ni1 . -138.0(2)
C6 C1 O1 Ni1 . 41.8(3)
C2 C1 O1 Ni2 . 8.9(4)
C6 C1 O1 Ni2 . -171.28(17)
C16 C17 O2 Ni1 . 138.8(2)
C12 C17 O2 Ni1 . -42.1(3)
C16 C17 O2 Ni2 . -10.7(4)
C12 C17 O2 Ni2 . 168.41(17)
O4 C18 O3 Ni2 . 9.9(4)
C19 C18 O3 Ni2 . -169.85(18)
O3 C18 O4 Ni1 . -7.4(4)
C19 C18 O4 Ni1 . 172.35(18)
N3 C20 O5 Ni1 . -146.7(2)
C17 O2 Ni1 O1 . -144.15(18)
Ni2 O2 Ni1 O1 . 14.97(7)
C17 O2 Ni1 O4 . 125.53(17)
Ni2 O2 Ni1 O4 . -75.36(7)
C17 O2 Ni1 N1 . 33.29(18)
Ni2 O2 Ni1 N1 . -167.59(8)
C17 O2 Ni1 O5 . -53.47(18)
Ni2 O2 Ni1 O5 . 105.65(7)
C1 O1 Ni1 O2 . 142.66(18)
Ni2 O1 Ni1 O2 . -14.89(7)
C1 O1 Ni1 O4 . -124.23(18)
Ni2 O1 Ni1 O4 . 78.22(7)
C1 O1 Ni1 N2 . -33.29(19)
Ni2 O1 Ni1 N2 . 169.16(8)
C1 O1 Ni1 O5 . 49.22(18)
Ni2 O1 Ni1 O5 . -108.33(7)
C18 O4 Ni1 O2 . 42.82(19)
C18 O4 Ni1 O1 . -39.10(19)
C18 O4 Ni1 N2 . -131.55(19)
C18 O4 Ni1 N1 . 135.51(19)
C8 N2 Ni1 O1 . -142.47(19)
C7 N2 Ni1 O1 . -16.68(18)
C8 N2 Ni1 O4 . -51.7(2)
C7 N2 Ni1 O4 . 74.13(18)
C8 N2 Ni1 N1 . 40.5(2)
C7 N2 Ni1 N1 . 166.27(18)
C8 N2 Ni1 O5 . 126.7(2)
C7 N2 Ni1 O5 . -107.54(18)
C10 N1 Ni1 O2 . 142.47(17)
C11 N1 Ni1 O2 . 16.41(18)
C10 N1 Ni1 O4 . 49.18(18)
C11 N1 Ni1 O4 . -76.87(17)
C10 N1 Ni1 N2 . -41.83(19)
C11 N1 Ni1 N2 . -167.88(18)
C10 N1 Ni1 O5 . -124.11(18)
C11 N1 Ni1 O5 . 109.84(17)
C20 O5 Ni1 O2 . -48.7(2)
C20 O5 Ni1 O1 . 33.3(2)
C20 O5 Ni1 N2 . 125.6(2)
C20 O5 Ni1 N1 . -141.1(2)
C17 O2 Ni2 O1 . 139.6(2)
Ni1 O2 Ni2 O1 . -14.91(6)
C17 O2 Ni2 O1 2_556 -40.4(2)
Ni1 O2 Ni2 O1 2_556 165.09(6)
C17 O2 Ni2 O3 2_556 45.9(2)
Ni1 O2 Ni2 O3 2_556 -108.60(7)
C17 O2 Ni2 O3 . -134.1(2)
Ni1 O2 Ni2 O3 . 71.40(7)
C1 O1 Ni2 O2 2_556 42.4(2)
Ni1 O1 Ni2 O2 2_556 -165.22(6)
C1 O1 Ni2 O2 . -137.6(2)
Ni1 O1 Ni2 O2 . 14.78(6)
C1 O1 Ni2 O3 2_556 -44.9(2)
Ni1 O1 Ni2 O3 2_556 107.49(7)
C1 O1 Ni2 O3 . 135.1(2)
Ni1 O1 Ni2 O3 . -72.51(7)
C18 O3 Ni2 O2 2_556 134.1(2)
C18 O3 Ni2 O2 . -45.9(2)
C18 O3 Ni2 O1 . 35.5(2)
C18 O3 Ni2 O1 2_556 -144.5(2)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139069125
