#------------------------------------------------------------------------------
#$Date: 2025-08-21 00:01:10 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301838 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/28/4322854.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_4322854
loop_
_publ_author_name
'Vasilis Tangoulis'
'Catherine P. Raptopoulou'
'Aris Terzis'
'Evangelos G. Bakalbassis'
'Eleanna Diamantopoulou'
'Spyros P. Perlepes'
_publ_section_title
;
 Polynuclear Nickel(II) Complexes: Preparation, Characterization, Magnetic
 Properties, and Quantum-Chemical Study of [Ni5(OH)(Rbta)5(acac)4(H2O)4]
 (RbtaH = Benzotriazole and 5,6-Dimethylbenzotriazole)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3142
_journal_page_last               3153
_journal_paper_doi               10.1021/ic9714091
_journal_volume                  37
_journal_year                    1998
_chemical_formula_analytical     '[Ni(C8H8N3)5(C5H7O2)4(OH)(H2O)4].4(C3H6O)'
_chemical_formula_structural     '[Ni(diMebta)5(acac)4(OH)(H2O)].4(aceton)'
_chemical_formula_sum            'C72 H101 N15 Ni5 O17'
_chemical_formula_weight         1742.23
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 103.30(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.085(3)
_cell_length_b                   20.142(3)
_cell_length_c                   22.574(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      11.5
_cell_measurement_theta_min      5.5
_cell_volume                     8445(2)
_computing_cell_refinement       'Program LEAST (UCLA Crystallographic Package)'
_computing_data_collection
'Program COLLECT (UCLA Crystallographic Package)'
_computing_data_reduction
'Program REDUCE (UCLA Crystallographic Package)'
_computing_molecular_graphics    ORTEP
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device       'Crystal Logic Dual Goniometer Diffractometer'
_diffrn_measurement_method       theta-2theta
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_av_sigmaI/netI    0.0524
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            5714
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.88
_diffrn_standards_decay_%        -2.6
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.165
_exptl_absorpt_correction_T_max  1.07
_exptl_absorpt_correction_T_min  1.00
_exptl_absorpt_correction_type   'empirical psi-scan'
_exptl_crystal_colour            blue-green
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_meas      1.35
_exptl_crystal_density_method    'floating method'
_exptl_crystal_description       parallelipiped
_exptl_crystal_F_000             3656
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.355
_refine_diff_density_min         -0.186
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.048
_refine_ls_goodness_of_fit_obs   1.060
_refine_ls_matrix_type           full
_refine_ls_number_parameters     653
_refine_ls_number_reflns         5520
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_restrained_S_obs      1.060
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_obs          0.0297
_refine_ls_shift/esd_max         -0.082
_refine_ls_shift/esd_mean        0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0127P)²+8.5420P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0835
_refine_ls_wR_factor_obs         0.0735
_reflns_number_observed          4337
_reflns_number_total             5520
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9714091_2.cif
_cod_data_source_block           shel93
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0127P)^2^+8.5420P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0127P)^2^+8.5420P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4322854
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
'-x, -y, -z'
'-x, y, -z-1/2'
'-x+1/2, -y+1/2, -z'
'-x+1/2, 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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Ni1 Ni 0.0000 0.69982(3) 0.2500 0.03503(15) Uani 1 d S .
Ni2 Ni 0.14876(2) 0.60033(2) 0.22383(2) 0.04391(13) Uani 1 d . .
Ni3 Ni 0.04425(2) 0.82776(2) 0.33977(2) 0.04224(13) Uani 1 d . .
O1 O 0.14946(14) 0.52999(12) 0.15940(12) 0.0627(7) Uani 1 d . .
O2 O 0.24444(13) 0.63347(12) 0.21111(11) 0.0566(6) Uani 1 d . .
O3 O 0.09220(14) 0.86424(12) 0.42194(10) 0.0588(6) Uani 1 d . .
O4 O -0.03071(13) 0.90185(11) 0.32808(11) 0.0558(6) Uani 1 d . .
N1 N 0.09144(14) 0.66749(12) 0.15890(11) 0.0422(6) Uani 1 d . .
N2 N 0.04294(13) 0.70731(12) 0.17429(11) 0.0400(6) Uani 1 d . .
N3 N -0.02426(14) 0.75773(12) 0.36457(11) 0.0414(6) Uani 1 d . .
N11 N 0.15790(13) 0.66833(12) 0.29587(11) 0.0406(6) Uani 1 d . .
N12 N 0.10284(13) 0.70580(12) 0.30128(11) 0.0401(6) Uani 1 d . .
N13 N 0.12104(14) 0.75316(12) 0.34365(11) 0.0426(6) Uani 1 d . .
N21 N 0.05344(14) 0.56033(12) 0.23895(12) 0.0425(6) Uani 1 d . .
N22 N 0.0000 0.5973(2) 0.2500 0.0398(9) Uani 1 d S .
O O 0.0000 0.80173(14) 0.2500 0.0466(8) Uani 1 d S .
OW1 O 0.2091(2) 0.53532(15) 0.2929(2) 0.0609(8) Uani 1 d . .
OW2 O 0.1057(2) 0.89839(15) 0.2975(2) 0.0641(8) Uani 1 d . .
C4 C 0.0643(2) 0.7873(2) 0.0395(2) 0.0592(10) Uani 1 d . .
C5 C 0.1059(2) 0.7659(2) 0.0019(2) 0.0706(12) Uani 1 d . .
C6 C 0.1465(2) 0.7056(2) 0.0149(2) 0.0681(11) Uani 1 d . .
C7 C 0.1466(2) 0.6701(2) 0.0665(2) 0.0610(10) Uani 1 d . .
C8 C 0.0618(2) 0.7491(2) 0.09108(14) 0.0449(8) Uani 1 d . .
C9 C 0.1035(2) 0.6924(2) 0.10547(14) 0.0458(8) Uani 1 d . .
C10 C 0.1078(3) 0.8064(4) -0.0549(3) 0.099(2) Uani 1 d . .
C11 C 0.1886(4) 0.6795(4) -0.0296(3) 0.098(2) Uani 1 d . .
C14 C 0.2404(2) 0.7784(2) 0.4152(2) 0.0509(9) Uani 1 d . .
C15 C 0.3113(2) 0.7599(2) 0.4291(2) 0.0553(9) Uani 1 d . .
C16 C 0.3362(2) 0.7081(2) 0.3958(2) 0.0559(9) Uani 1 d . .
C17 C 0.2891(2) 0.6738(2) 0.3519(2) 0.0528(9) Uani 1 d . .
C18 C 0.1928(2) 0.7446(2) 0.36843(14) 0.0438(8) Uani 1 d . .
C19 C 0.2164(2) 0.6919(2) 0.33797(15) 0.0447(8) Uani 1 d . .
C20 C 0.3631(3) 0.7942(3) 0.4809(2) 0.0745(13) Uani 1 d . .
C21 C 0.4152(3) 0.6912(3) 0.4097(3) 0.084(2) Uani 1 d . .
C24 C 0.0672(2) 0.4359(2) 0.2344(2) 0.0683(12) Uani 1 d . .
C25 C 0.0342(2) 0.3775(2) 0.2417(2) 0.0827(14) Uani 1 d . .
C28 C 0.0333(2) 0.49590(15) 0.2427(2) 0.0480(8) Uani 1 d . .
C30 C 0.0714(5) 0.3128(3) 0.2325(8) 0.145(4) Uani 1 d . .
C51 C 0.2048(2) 0.5112(2) 0.1421(2) 0.0652(11) Uani 1 d . .
C52 C 0.2716(2) 0.5420(2) 0.1554(2) 0.0693(12) Uani 1 d . .
C53 C 0.2877(2) 0.6008(2) 0.1880(2) 0.0586(10) Uani 1 d . .
C54 C 0.1939(3) 0.4493(3) 0.1026(3) 0.103(2) Uani 1 d G .
H54A H 0.1554(15) 0.4571(26) 0.0670(13) 0.159(14) Uiso 1 calc G .
H54B H 0.1810(22) 0.4126(17) 0.1258(19) 0.159(14) Uiso 1 calc G .
H54C H 0.2378(14) 0.4385(24) 0.0900(20) 0.159(14) Uiso 1 calc G .
C55 C 0.3624(3) 0.6296(4) 0.1967(3) 0.0850(15) Uani 1 d . .
C61 C 0.0840(2) 0.9226(2) 0.4395(2) 0.0640(11) Uani 1 d . .
C62 C 0.0297(3) 0.9660(2) 0.4114(2) 0.084(2) Uani 1 d . .
C63 C -0.0224(2) 0.9550(2) 0.3588(2) 0.0691(11) Uani 1 d . .
C64 C -0.0748(6) 1.0098(4) 0.3337(4) 0.124(3) Uani 1 d . .
C65 C 0.1386(5) 0.9456(4) 0.4950(3) 0.099(2) Uani 1 d . .
O11 O 0.2390(2) 0.08827(15) 0.73868(15) 0.0873(9) Uani 1 d . .
C71 C 0.2268(2) 0.1325(2) 0.7021(2) 0.0762(12) Uani 1 d . .
C72 C 0.2170(5) 0.1175(4) 0.6360(3) 0.156(3) Uani 1 d G .
H72A H 0.2200(32) 0.0751(15) 0.6164(26) 0.203(19) Uiso 1 calc G .
H72B H 0.2642(14) 0.1381(25) 0.6460(31) 0.203(19) Uiso 1 calc G .
H72C H 0.1836(26) 0.1462(23) 0.6087(23) 0.203(19) Uiso 1 calc G .
C73 C 0.2122(3) 0.2003(2) 0.7192(3) 0.107(2) Uani 1 d G .
H73A H 0.2350(22) 0.2056(28) 0.7620(6) 0.175(16) Uiso 1 calc G .
H73B H 0.1637(11) 0.2179(27) 0.7112(21) 0.175(16) Uiso 1 calc G .
H73C H 0.2398(22) 0.2240(25) 0.6948(19) 0.175(16) Uiso 1 calc G .
O21 O 0.3610(3) 0.0138(3) 0.6137(2) 0.149(2) Uani 1 d . .
C81 C 0.4115(3) -0.0041(3) 0.5946(2) 0.098(2) Uani 1 d . .
C82 C 0.4330(4) -0.0735(3) 0.5927(3) 0.133(2) Uani 1 d G .
H82A H 0.3828(10) -0.0859(38) 0.5866(31) 0.240(24) Uiso 1 calc G .
H82B H 0.4623(31) -0.1032(29) 0.6222(23) 0.240(24) Uiso 1 calc G .
H82C H 0.4476(35) -0.0767(38) 0.5544(16) 0.240(24) Uiso 1 calc G .
C83 C 0.4589(5) 0.0458(4) 0.5751(4) 0.157(3) Uani 1 d G .
H83A H 0.4619(31) 0.0915(12) 0.5892(27) 0.204(20) Uiso 1 calc G .
H83B H 0.4319(28) 0.0440(30) 0.5331(11) 0.204(20) Uiso 1 calc G .
H83C H 0.5070(14) 0.0286(29) 0.5780(27) 0.204(20) Uiso 1 calc G .
HO H -0.0500 0.8061 0.2545 0.080 Uiso 0.50 d P .
HW1A H 0.1891(29) 0.5259(26) 0.3235(24) 0.119(22) Uiso 1 d . .
HW1B H 0.2231(21) 0.5059(20) 0.2842(18) 0.053(14) Uiso 1 d . .
HW2A H 0.0838(25) 0.9058(23) 0.2631(22) 0.084(18) Uiso 1 d . .
HW2B H 0.1455(30) 0.9001(27) 0.2961(25) 0.116(24) Uiso 1 d . .
H4 H 0.0376(18) 0.8247(17) 0.0346(15) 0.048(10) Uiso 1 d . .
H7 H 0.1741(20) 0.6320(19) 0.0744(16) 0.062(11) Uiso 1 d . .
H10A H 0.1533(30) 0.8197(26) -0.0542(23) 0.116(19) Uiso 1 d . .
H10B H 0.0797(32) 0.8506(29) -0.0569(26) 0.134(24) Uiso 1 d . .
H10C H 0.0889(30) 0.7792(28) -0.0886(26) 0.126(23) Uiso 1 d . .
H11A H 0.2239(28) 0.7141(25) -0.0342(21) 0.109(18) Uiso 1 d . .
H11B H 0.2082(27) 0.6380(25) -0.0189(23) 0.101(20) Uiso 1 d . .
H11C H 0.1475(35) 0.6766(32) -0.0762(31) 0.170(26) Uiso 1 d . .
H14 H 0.2249(15) 0.8122(15) 0.4346(13) 0.032(8) Uiso 1 d . .
H17 H 0.3054(16) 0.6431(16) 0.3337(14) 0.038(9) Uiso 1 d . .
H20A H 0.3973(21) 0.8150(18) 0.4625(17) 0.063(12) Uiso 1 d . .
H20B H 0.3383(22) 0.8258(21) 0.4985(18) 0.075(14) Uiso 1 d . .
H20C H 0.3875(24) 0.7630(22) 0.5097(20) 0.090(16) Uiso 1 d . .
H21A H 0.4238(23) 0.6596(23) 0.3815(21) 0.088(16) Uiso 1 d . .
H21B H 0.4395(26) 0.7306(25) 0.4056(21) 0.099(18) Uiso 1 d . .
H21C H 0.4272(27) 0.6810(23) 0.4475(22) 0.091(18) Uiso 1 d . .
H24 H 0.1066(17) 0.4363(15) 0.2233(13) 0.036(9) Uiso 1 d . .
H30A H 0.0668(39) 0.2872(36) 0.2563(36) 0.134(29) Uiso 1 d . .
H30B H 0.0401(27) 0.2885(31) 0.2061(24) 0.100(19) Uiso 1 d . .
H30C H 0.1302(35) 0.3227(29) 0.2240(27) 0.157(23) Uiso 1 d . .
H52 H 0.3059(19) 0.5272(17) 0.1404(16) 0.055(11) Uiso 1 d . .
H55A H 0.3887(36) 0.5998(32) 0.1816(29) 0.157(29) Uiso 1 d . .
H55B H 0.3575(34) 0.6706(33) 0.1812(29) 0.146(27) Uiso 1 d . .
H55C H 0.3812(29) 0.6376(27) 0.2349(24) 0.113(22) Uiso 1 d . .
H62 H 0.0311(24) 1.0043(24) 0.4266(21) 0.096(16) Uiso 1 d . .
H64A H -0.0616(47) 1.0241(42) 0.3003(38) 0.202(49) Uiso 1 d . .
H64B H -0.0785(33) 1.0411(32) 0.3562(28) 0.137(24) Uiso 1 d . .
H64C H -0.1163(44) 0.9929(40) 0.3138(42) 0.205(43) Uiso 1 d . .
H65A H 0.1225(36) 0.9479(36) 0.5193(29) 0.123(31) Uiso 1 d . .
H65B H 0.1777(33) 0.9195(31) 0.5076(28) 0.132(28) Uiso 1 d . .
H65C H 0.1446(36) 0.9909(37) 0.4967(34) 0.167(29) Uiso 1 d . .
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N12 Ni1 N12 173.23(14) 6_556 . ?
N12 Ni1 O 86.62(7) 6_556 . ?
N12 Ni1 O 86.62(7) . . ?
N12 Ni1 N2 87.25(10) 6_556 6_556 ?
N12 Ni1 N2 92.25(10) . 6_556 ?
O Ni1 N2 85.81(7) . 6_556 ?
N12 Ni1 N2 92.25(10) 6_556 . ?
N12 Ni1 N2 87.25(10) . . ?
O Ni1 N2 85.81(7) . . ?
N2 Ni1 N2 171.62(14) 6_556 . ?
N12 Ni1 N22 93.38(7) 6_556 . ?
N12 Ni1 N22 93.38(7) . . ?
O Ni1 N22 180.0 . . ?
N2 Ni1 N22 94.19(7) 6_556 . ?
N2 Ni1 N22 94.19(7) . . ?
O2 Ni2 O1 88.49(10) . . ?
O2 Ni2 N21 176.26(10) . . ?
O1 Ni2 N21 89.85(10) . . ?
O2 Ni2 N11 88.74(10) . . ?
O1 Ni2 N11 173.97(10) . . ?
N21 Ni2 N11 92.59(10) . . ?
O2 Ni2 N1 91.76(10) . . ?
O1 Ni2 N1 92.15(10) . . ?
N21 Ni2 N1 91.66(10) . . ?
N11 Ni2 N1 93.29(10) . . ?
O2 Ni2 OW1 87.35(11) . . ?
O1 Ni2 OW1 90.20(12) . . ?
N21 Ni2 OW1 89.30(11) . . ?
N11 Ni2 OW1 84.32(12) . . ?
N1 Ni2 OW1 177.46(11) . . ?
O3 Ni3 O4 90.51(10) . . ?
O3 Ni3 O 172.06(10) . . ?
O4 Ni3 O 86.72(9) . . ?
O3 Ni3 N3 100.38(10) . . ?
O4 Ni3 N3 93.73(10) . . ?
O Ni3 N3 87.24(9) . . ?
O3 Ni3 N13 93.34(10) . . ?
O4 Ni3 N13 174.94(10) . . ?
O Ni3 N13 89.03(9) . . ?
N3 Ni3 N13 88.81(10) . . ?
O3 Ni3 OW2 89.37(12) . . ?
O4 Ni3 OW2 84.19(12) . . ?
O Ni3 OW2 82.95(11) . . ?
N3 Ni3 OW2 170.06(12) . . ?
N13 Ni3 OW2 92.56(12) . . ?
C51 O1 Ni2 125.0(3) . . ?
C53 O2 Ni2 125.8(2) . . ?
C61 O3 Ni3 124.6(3) . . ?
C63 O4 Ni3 123.5(3) . . ?
N2 N1 C9 106.0(2) . . ?
N2 N1 Ni2 119.1(2) . . ?
C9 N1 Ni2 132.9(2) . . ?
N1 N2 N3 112.6(2) . 6_556 ?
N1 N2 Ni1 127.2(2) . . ?
N3 N2 Ni1 120.2(2) 6_556 . ?
N2 N3 C8 106.1(2) 6_556 6_556 ?
N2 N3 Ni3 115.3(2) 6_556 . ?
C8 N3 Ni3 138.4(2) 6_556 . ?
N12 N11 C19 106.0(2) . . ?
N12 N11 Ni2 121.1(2) . . ?
C19 N11 Ni2 132.1(2) . . ?
N11 N12 N13 113.1(2) . . ?
N11 N12 Ni1 126.5(2) . . ?
N13 N12 Ni1 120.3(2) . . ?
N12 N13 C18 105.9(2) . . ?
N12 N13 Ni3 114.8(2) . . ?
C18 N13 Ni3 137.4(2) . . ?
N22 N21 C28 106.4(3) . . ?
N22 N21 Ni2 123.3(2) . . ?
C28 N21 Ni2 130.3(2) . . ?
N21 N22 N21 112.0(3) 6_556 . ?
N21 N22 Ni1 124.0(2) 6_556 . ?
N21 N22 Ni1 124.0(2) . . ?
Ni1 O Ni3 104.63(8) . 6_556 ?
Ni1 O Ni3 104.63(8) . . ?
Ni3 O Ni3 150.7(2) 6_556 . ?
C5 C4 C8 118.6(4) . . ?
C4 C5 C6 120.5(4) . . ?
C4 C5 C10 119.0(5) . . ?
C6 C5 C10 120.5(4) . . ?
C7 C6 C5 120.8(4) . . ?
C7 C6 C11 119.1(5) . . ?
C5 C6 C11 120.1(5) . . ?
C6 C7 C9 118.6(4) . . ?
N3 C8 C9 107.6(3) 6_556 . ?
N3 C8 C4 131.2(3) 6_556 . ?
C9 C8 C4 121.2(3) . . ?
N1 C9 C8 107.7(3) . . ?
N1 C9 C7 132.2(3) . . ?
C8 C9 C7 120.2(3) . . ?
C15 C14 C18 118.5(4) . . ?
C14 C15 C16 120.5(3) . . ?
C14 C15 C20 119.3(4) . . ?
C16 C15 C20 120.2(4) . . ?
C17 C16 C15 120.6(3) . . ?
C17 C16 C21 120.0(4) . . ?
C15 C16 C21 119.4(4) . . ?
C16 C17 C19 119.1(4) . . ?
N13 C18 C19 107.5(3) . . ?
N13 C18 C14 131.5(3) . . ?
C19 C18 C14 121.0(3) . . ?
N11 C19 C18 107.5(3) . . ?
N11 C19 C17 132.2(3) . . ?
C18 C19 C17 120.2(3) . . ?
C25 C24 C28 119.2(4) . . ?
C24 C25 C25 120.3(2) . 6_556 ?
C24 C25 C30 118.7(5) . . ?
C25 C25 C30 121.0(4) 6_556 . ?
N21 C28 C28 107.6(2) . 6_556 ?
N21 C28 C24 131.9(3) . . ?
C28 C28 C24 120.5(2) 6_556 . ?
O1 C51 C52 126.1(4) . . ?
O1 C51 C54 114.6(4) . . ?
C52 C51 C54 119.3(4) . . ?
C51 C52 C53 125.1(4) . . ?
O2 C53 C52 125.4(4) . . ?
O2 C53 C55 115.8(4) . . ?
C52 C53 C55 118.8(4) . . ?
O3 C61 C62 125.1(4) . . ?
O3 C61 C65 115.8(5) . . ?
C62 C61 C65 119.1(5) . . ?
C63 C62 C61 127.2(4) . . ?
O4 C63 C62 125.6(4) . . ?
O4 C63 C64 115.2(5) . . ?
C62 C63 C64 119.3(5) . . ?
O11 C71 C73 121.9(5) . . ?
O11 C71 C72 119.9(5) . . ?
C73 C71 C72 117.8(5) . . ?
O21 C81 C82 123.7(7) . . ?
O21 C81 C83 119.8(6) . . ?
C82 C81 C83 116.4(6) . . ?
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 N12 2.040(2) 6_556 ?
Ni1 N12 2.040(2) . ?
Ni1 O 2.053(3) . ?
Ni1 N2 2.064(3) 6_556 ?
Ni1 N2 2.064(3) . ?
Ni1 N22 2.065(3) . ?
Ni2 O2 2.026(2) . ?
Ni2 O1 2.033(2) . ?
Ni2 N21 2.088(3) . ?
Ni2 N11 2.103(3) . ?
Ni2 N1 2.106(3) . ?
Ni2 OW1 2.155(3) . ?
Ni3 O3 2.009(2) . ?
Ni3 O4 2.042(2) . ?
Ni3 O 2.0755(9) . ?
Ni3 N3 2.086(3) . ?
Ni3 N13 2.087(3) . ?
Ni3 OW2 2.197(3) . ?
O1 C51 1.266(4) . ?
O2 C53 1.259(4) . ?
O3 C61 1.262(4) . ?
O4 C63 1.265(4) . ?
N1 N2 1.330(3) . ?
N1 C9 1.373(4) . ?
N2 N3 1.336(3) 6_556 ?
N3 N2 1.336(3) 6_556 ?
N3 C8 1.369(4) 6_556 ?
N11 N12 1.322(3) . ?
N11 C19 1.373(4) . ?
N12 N13 1.339(3) . ?
N13 C18 1.366(4) . ?
N21 N22 1.332(3) . ?
N21 C28 1.361(4) . ?
N22 N21 1.332(3) 6_556 ?
O Ni3 2.0754(9) 6_556 ?
C4 C5 1.360(5) . ?
C4 C8 1.406(5) . ?
C5 C6 1.434(6) . ?
C5 C10 1.529(6) . ?
C6 C7 1.368(6) . ?
C6 C11 1.517(6) . ?
C7 C9 1.408(5) . ?
C8 N3 1.369(4) 6_556 ?
C8 C9 1.387(5) . ?
C14 C15 1.368(5) . ?
C14 C18 1.400(5) . ?
C15 C16 1.431(5) . ?
C15 C20 1.513(5) . ?
C16 C17 1.361(5) . ?
C16 C21 1.506(6) . ?
C17 C19 1.399(5) . ?
C18 C19 1.394(4) . ?
C24 C25 1.361(6) . ?
C24 C28 1.403(5) . ?
C25 C25 1.439(9) 6_556 ?
C25 C30 1.522(7) . ?
C28 C28 1.386(7) 6_556 ?
C51 C52 1.388(6) . ?
C51 C54 1.518(6) . ?
C52 C53 1.391(6) . ?
C53 C55 1.510(6) . ?
C61 C62 1.391(6) . ?
C61 C65 1.506(7) . ?
C62 C63 1.381(6) . ?
C63 C64 1.510(7) . ?
O11 C71 1.202(5) . ?
C71 C73 1.462(6) . ?
C71 C72 1.491(8) . ?
O21 C81 1.199(6) . ?
C81 C82 1.460(8) . ?
C81 C83 1.485(8) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139134760
