#------------------------------------------------------------------------------
#$Date: 2018-09-26 06:29:44 +0300 (Wed, 26 Sep 2018) $
#$Revision: 211175 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/26/8102625.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_8102625
loop_
_publ_author_name
'Jia-Jun Han'
'Xiu-Lian Ren'
'Lin Geng'
_publ_section_title
;
 Crystal structure of
 aqua-[(1S,3R)-1,2,2-trimethylcyclopentane-1,3-dicarboxylato]-[1,2-bis(imidazol-1-ylmethyl)benzene]nickel(II)
 hydrate, Ni(H2O)(C10H13O4)(C14H14N4) · 0.25H2O
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              141
_journal_volume                  225
_journal_year                    2010
_chemical_formula_moiety         'C24 H29.50 N4 NI O5.25'
_chemical_formula_sum            'C24 H29.5 N4 Ni O5.25'
_chemical_formula_weight         516.73
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.817(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.3145(8)
_cell_length_b                   18.0861(12)
_cell_length_c                   12.3741(8)
_cell_measurement_reflns_used    5120
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      3.01
_cell_volume                     2514.3(3)
_computing_cell_refinement       'SMART (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  'SHELXTL (Bruker, 1998)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_sigmaI/netI    0.0562
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            10394
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.00
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.814
_exptl_absorpt_correction_T_max  0.81
_exptl_absorpt_correction_T_min  0.62
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1086
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.170
_refine_diff_density_min         -0.667
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         5120
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0905
_refine_ls_R_factor_gt           0.0686
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1194P)²+3.1911P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1988
_refine_ls_wR_factor_ref         0.2086
_reflns_number_gt                3600
_reflns_number_total             5120
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            1267-2862.cff
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C24 H29.50 N4 Ni O5.25'
_cod_database_code               8102625
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1642(4) 0.1887(3) 0.7735(4) 0.0373(11) Uani 1 1 d . . .
C2 C 0.1771(4) 0.2622(3) 0.7133(4) 0.0394(11) Uani 1 1 d . . .
C3 C 0.1182(7) 0.2606(4) 0.5951(6) 0.080(2) Uani 1 1 d . . .
H3A H 0.0337 0.2708 0.5917 0.096 Uiso 1 1 calc R . .
H3B H 0.1289 0.2127 0.5624 0.096 Uiso 1 1 calc R . .
C4 C 0.1820(6) 0.3223(4) 0.5352(5) 0.0697(19) Uani 1 1 d . . .
H4A H 0.2061 0.3034 0.4678 0.084 Uiso 1 1 calc R . .
H4B H 0.1292 0.3640 0.5185 0.084 Uiso 1 1 calc R . .
C5 C 0.2918(4) 0.3457(3) 0.6136(4) 0.0366(11) Uani 1 1 d . . .
C6 C 0.4035(4) 0.3583(2) 0.5569(4) 0.0300(10) Uani 1 1 d . . .
C7 C 0.3067(5) 0.2832(4) 0.7023(5) 0.0553(15) Uani 1 1 d . . .
C8 C 0.2635(15) 0.4085(10) 0.6762(14) 0.094(5) Uani 0.50 1 d P . .
H8A H 0.1932 0.3983 0.7101 0.140 Uiso 0.50 1 calc PR . .
H8B H 0.2496 0.4507 0.6293 0.140 Uiso 0.50 1 calc PR . .
H8C H 0.3286 0.4187 0.7312 0.140 Uiso 0.50 1 calc PR . .
C9 C 0.3788(5) 0.2188(3) 0.6696(5) 0.0563(16) Uani 1 1 d . . .
H9A H 0.4588 0.2348 0.6638 0.084 Uiso 1 1 calc R . .
H9B H 0.3438 0.2000 0.6006 0.084 Uiso 1 1 calc R . .
H9C H 0.3800 0.1806 0.7236 0.084 Uiso 1 1 calc R . .
C10 C 0.3717(8) 0.3123(6) 0.8119(6) 0.098(3) Uani 1 1 d . . .
H10A H 0.3286 0.3535 0.8364 0.146 Uiso 1 1 calc R . .
H10B H 0.4508 0.3276 0.8015 0.146 Uiso 1 1 calc R . .
H10C H 0.3758 0.2736 0.8653 0.146 Uiso 1 1 calc R . .
C8' C 0.1036(11) 0.3234(7) 0.7689(11) 0.061(3) Uani 0.50 1 d P . .
H8'1 H 0.0241 0.3059 0.7726 0.092 Uiso 0.50 1 calc PR . .
H8'2 H 0.1010 0.3679 0.7265 0.092 Uiso 0.50 1 calc PR . .
H8'3 H 0.1415 0.3332 0.8410 0.092 Uiso 0.50 1 calc PR . .
C12 C 0.2339(4) 0.0042(3) 1.1035(4) 0.0427(12) Uani 1 1 d . . .
H12 H 0.1639 -0.0177 1.1202 0.051 Uiso 1 1 calc R . .
C13 C 0.3577(5) 0.0742(3) 1.0339(5) 0.0534(14) Uani 1 1 d . . .
H13 H 0.3885 0.1105 0.9919 0.064 Uiso 1 1 calc R . .
C14 C 0.4225(5) 0.0295(3) 1.1031(5) 0.0554(15) Uani 1 1 d . . .
H14 H 0.5050 0.0289 1.1183 0.066 Uiso 1 1 calc R . .
C15 C 0.3706(5) -0.0681(3) 1.2374(5) 0.0563(15) Uani 1 1 d . . .
H15A H 0.4562 -0.0717 1.2555 0.068 Uiso 1 1 calc R . .
H15B H 0.3410 -0.1167 1.2145 0.068 Uiso 1 1 calc R . .
C16 C 0.3152(7) -0.0447(3) 1.3366(5) 0.0632(19) Uani 1 1 d . . .
C17 C 0.3748(10) 0.0147(6) 1.3939(8) 0.111(3) Uani 1 1 d U . .
H17 H 0.4451 0.0358 1.3766 0.133 Uiso 1 1 calc R . .
C18 C 0.3111(14) 0.0387(8) 1.4842(11) 0.150(5) Uani 1 1 d U . .
H18 H 0.3419 0.0777 1.5279 0.180 Uiso 1 1 calc R . .
C19 C 0.2122(14) 0.0072(8) 1.5056(11) 0.149(5) Uani 1 1 d U . .
H19 H 0.1766 0.0267 1.5633 0.179 Uiso 1 1 calc R . .
C20 C 0.1560(12) -0.0510(7) 1.4521(10) 0.126(4) Uani 1 1 d U . .
H20 H 0.0862 -0.0714 1.4717 0.151 Uiso 1 1 calc R . .
C21 C 0.2115(8) -0.0773(4) 1.3663(5) 0.074(2) Uani 1 1 d . . .
C22 C 0.1520(6) -0.1410(4) 1.3056(7) 0.076(2) Uani 1 1 d . . .
H22A H 0.0752 -0.1494 1.3309 0.091 Uiso 1 1 calc R . .
H22B H 0.1382 -0.1287 1.2288 0.091 Uiso 1 1 calc R . .
C23 C 0.2278(6) -0.2622(4) 1.2404(5) 0.0594(16) Uani 1 1 d . . .
H23 H 0.1929 -0.2604 1.1685 0.071 Uiso 1 1 calc R . .
C24 C 0.2830(5) -0.2353(3) 1.4105(4) 0.0417(12) Uani 1 1 d . . .
H24 H 0.2918 -0.2102 1.4765 0.050 Uiso 1 1 calc R . .
C11 C 0.2942(5) -0.3172(3) 1.2885(4) 0.0509(14) Uani 1 1 d . . .
H11 H 0.3140 -0.3605 1.2542 0.061 Uiso 1 1 calc R . .
N1 N 0.2386(3) 0.0589(2) 1.0336(3) 0.0360(9) Uani 1 1 d . . .
N2 N 0.3434(4) -0.0155(2) 1.1475(4) 0.0444(10) Uani 1 1 d . . .
N3 N 0.2221(4) -0.2094(3) 1.3187(4) 0.0527(12) Uani 1 1 d . . .
N4 N 0.3284(4) -0.3004(2) 1.3955(3) 0.0378(9) Uani 1 1 d . . .
O1 O 0.1456(4) 0.1304(2) 0.7209(3) 0.0515(10) Uani 1 1 d . . .
O2 O 0.1695(3) 0.19302(19) 0.8761(3) 0.0447(9) Uani 1 1 d . . .
O1W O 0.0324(3) 0.05503(16) 0.8606(2) 0.0311(7) Uani 1 1 d . . .
O3 O 0.4247(3) 0.31986(18) 0.4769(3) 0.0369(7) Uani 1 1 d . . .
O2W O 0.1785(15) 0.5229(9) 0.7296(14) 0.060(4) Uani 0.25 1 d P . .
O4 O 0.4762(3) 0.40839(17) 0.5925(3) 0.0342(7) Uani 1 1 d . . .
Ni1 Ni 0.09824(5) 0.12805(3) 0.98493(4) 0.0283(2) Uani 1 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
O1 C1 O2 124.2(4) . . ?
O1 C1 C2 119.9(4) . . ?
O2 C1 C2 115.8(4) . . ?
C3 C2 C7 103.3(5) . . ?
C3 C2 C1 113.0(5) . . ?
C7 C2 C1 113.8(4) . . ?
C3 C2 C8' 103.6(7) . . ?
C7 C2 C8' 114.8(6) . . ?
C1 C2 C8' 107.9(5) . . ?
C2 C3 C4 105.5(5) . . ?
C2 C3 H3A 110.6 . . ?
C4 C3 H3A 110.6 . . ?
C2 C3 H3B 110.6 . . ?
C4 C3 H3B 110.6 . . ?
H3A C3 H3B 108.8 . . ?
C5 C4 C3 106.3(5) . . ?
C5 C4 H4A 110.5 . . ?
C3 C4 H4A 110.5 . . ?
C5 C4 H4B 110.5 . . ?
C3 C4 H4B 110.5 . . ?
H4A C4 H4B 108.7 . . ?
C8 C5 C6 112.3(7) . . ?
C8 C5 C4 110.0(9) . . ?
C6 C5 C4 113.5(4) . . ?
C8 C5 C7 101.8(8) . . ?
C6 C5 C7 113.6(4) . . ?
C4 C5 C7 104.7(5) . . ?
O3 C6 O4 119.6(4) . . ?
O3 C6 C5 121.6(4) . . ?
O4 C6 C5 118.8(4) . . ?
O3 C6 Ni1 60.8(2) . 4_665 ?
O4 C6 Ni1 59.2(2) . 4_665 ?
C5 C6 Ni1 173.1(3) . 4_665 ?
C9 C7 C2 112.7(5) . . ?
C9 C7 C10 106.3(6) . . ?
C2 C7 C10 111.4(5) . . ?
C9 C7 C5 112.7(5) . . ?
C2 C7 C5 102.5(4) . . ?
C10 C7 C5 111.5(6) . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C2 C8' H8'1 109.5 . . ?
C2 C8' H8'2 109.5 . . ?
H8'1 C8' H8'2 109.5 . . ?
C2 C8' H8'3 109.5 . . ?
H8'1 C8' H8'3 109.5 . . ?
H8'2 C8' H8'3 109.5 . . ?
N1 C12 N2 111.0(5) . . ?
N1 C12 H12 124.5 . . ?
N2 C12 H12 124.5 . . ?
C14 C13 N1 110.1(5) . . ?
C14 C13 H13 125.0 . . ?
N1 C13 H13 125.0 . . ?
C13 C14 N2 106.3(5) . . ?
C13 C14 H14 126.8 . . ?
N2 C14 H14 126.8 . . ?
N2 C15 C16 111.5(5) . . ?
N2 C15 H15A 109.3 . . ?
C16 C15 H15A 109.3 . . ?
N2 C15 H15B 109.3 . . ?
C16 C15 H15B 109.3 . . ?
H15A C15 H15B 108.0 . . ?
C21 C16 C17 123.5(8) . . ?
C21 C16 C15 122.6(6) . . ?
C17 C16 C15 113.8(8) . . ?
C16 C17 C18 111.1(11) . . ?
C16 C17 H17 124.5 . . ?
C18 C17 H17 124.5 . . ?
C19 C18 C17 122.2(14) . . ?
C19 C18 H18 118.9 . . ?
C17 C18 H18 118.9 . . ?
C18 C19 C20 126.8(15) . . ?
C18 C19 H19 116.6 . . ?
C20 C19 H19 116.6 . . ?
C19 C20 C21 114.3(13) . . ?
C19 C20 H20 122.8 . . ?
C21 C20 H20 122.8 . . ?
C20 C21 C16 121.9(9) . . ?
C20 C21 C22 115.8(9) . . ?
C16 C21 C22 122.3(6) . . ?
N3 C22 C21 113.0(6) . . ?
N3 C22 H22A 109.0 . . ?
C21 C22 H22A 109.0 . . ?
N3 C22 H22B 109.0 . . ?
C21 C22 H22B 109.0 . . ?
H22A C22 H22B 107.8 . . ?
C11 C23 N3 106.0(5) . . ?
C11 C23 H23 127.0 . . ?
N3 C23 H23 127.0 . . ?
N4 C24 N3 111.4(5) . . ?
N4 C24 H24 124.3 . . ?
N3 C24 H24 124.3 . . ?
C23 C11 N4 110.0(5) . . ?
C23 C11 H11 125.0 . . ?
N4 C11 H11 125.0 . . ?
C12 N1 C13 105.4(4) . . ?
C12 N1 Ni1 123.9(3) . . ?
C13 N1 Ni1 126.9(4) . . ?
C12 N2 C14 107.2(4) . . ?
C12 N2 C15 125.5(5) . . ?
C14 N2 C15 126.8(5) . . ?
C24 N3 C23 107.0(5) . . ?
C24 N3 C22 127.2(6) . . ?
C23 N3 C22 125.5(5) . . ?
C24 N4 C11 105.5(4) . . ?
C24 N4 Ni1 126.4(3) . 2_547 ?
C11 N4 Ni1 126.7(4) . 2_547 ?
C1 O2 Ni1 131.0(3) . . ?
C6 O3 Ni1 88.8(3) . 4_665 ?
C6 O4 Ni1 90.2(3) . 4_665 ?
O2 Ni1 N1 101.14(16) . . ?
O2 Ni1 N4 87.42(15) . 2_557 ?
N1 Ni1 N4 86.59(16) . 2_557 ?
O2 Ni1 O1W 90.71(13) . . ?
N1 Ni1 O1W 91.51(14) . . ?
N4 Ni1 O1W 177.02(14) 2_557 . ?
O2 Ni1 O4 158.83(14) . 4_566 ?
N1 Ni1 O4 99.45(14) . 4_566 ?
N4 Ni1 O4 88.93(15) 2_557 4_566 ?
O1W Ni1 O4 93.64(12) . 4_566 ?
O2 Ni1 O3 98.47(14) . 4_566 ?
N1 Ni1 O3 160.31(14) . 4_566 ?
N4 Ni1 O3 92.60(15) 2_557 4_566 ?
O1W Ni1 O3 89.96(12) . 4_566 ?
O4 Ni1 O3 60.87(12) 4_566 4_566 ?
O2 Ni1 C6 128.34(16) . 4_566 ?
N1 Ni1 C6 130.02(16) . 4_566 ?
N4 Ni1 C6 88.80(15) 2_557 4_566 ?
O1W Ni1 C6 94.18(13) . 4_566 ?
O4 Ni1 C6 30.67(13) 4_566 4_566 ?
O3 Ni1 C6 30.33(14) 4_566 4_566 ?
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
C1 O1 1.243(6) . ?
C1 O2 1.267(6) . ?
C1 C2 1.539(7) . ?
C2 C3 1.534(8) . ?
C2 C7 1.537(7) . ?
C2 C8' 1.589(13) . ?
C3 C4 1.562(9) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.543(8) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C8 1.432(17) . ?
C5 C6 1.534(6) . ?
C5 C7 1.570(7) . ?
C6 O3 1.255(6) . ?
C6 O4 1.267(5) . ?
C6 Ni1 2.484(5) 4_665 ?
C7 C9 1.506(8) . ?
C7 C10 1.555(9) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C8' H8'1 0.9600 . ?
C8' H8'2 0.9600 . ?
C8' H8'3 0.9600 . ?
C12 N1 1.319(7) . ?
C12 N2 1.341(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.334(8) . ?
C13 N1 1.375(7) . ?
C13 H13 0.9300 . ?
C14 N2 1.372(7) . ?
C14 H14 0.9300 . ?
C15 N2 1.469(7) . ?
C15 C16 1.503(9) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C21 1.401(11) . ?
C16 C17 1.414(12) . ?
C17 C18 1.466(16) . ?
C17 H17 0.9300 . ?
C18 C19 1.310(18) . ?
C18 H18 0.9300 . ?
C19 C20 1.360(16) . ?
C19 H19 0.9300 . ?
C20 C21 1.380(13) . ?
C20 H20 0.9300 . ?
C21 C22 1.492(11) . ?
C22 N3 1.467(8) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C11 1.343(8) . ?
C23 N3 1.368(8) . ?
C23 H23 0.9300 . ?
C24 N4 1.306(6) . ?
C24 N3 1.342(6) . ?
C24 H24 0.9300 . ?
C11 N4 1.368(6) . ?
C11 H11 0.9300 . ?
N1 Ni1 2.055(4) . ?
N4 Ni1 2.065(4) 2_547 ?
O2 Ni1 2.025(3) . ?
O1W Ni1 2.096(3) . ?
O3 Ni1 2.170(3) 4_665 ?
O4 Ni1 2.133(3) 4_665 ?
Ni1 N4 2.065(4) 2_557 ?
Ni1 O4 2.133(3) 4_566 ?
Ni1 O3 2.170(3) 4_566 ?
Ni1 C6 2.484(5) 4_566 ?
