#------------------------------------------------------------------------------
#$Date: 2018-09-26 06:29:44 +0300 (Wed, 26 Sep 2018) $
#$Revision: 211175 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/27/8102761.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_8102761
loop_
_publ_author_name
'Li-Jing Fan'
'Ying-Ying Liu'
_publ_section_title
;
 Crystal structure of
 aquabis(m4-benzene-1,3,5-tricarboxylato-k4O1:O2:O3:O5)-[m2-N,N'-bis(3-pyridylmethylammonium)butane-k2N:N']dinickel(II)
 tetrahydrate, Ni2(H2O)(C9H3O6)2(C16H24N4) · 4H2O
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              486
_journal_volume                  225
_journal_year                    2010
_chemical_formula_moiety         'C68 H80 N8 Ni4 O34'
_chemical_formula_sum            'C68 H80 N8 Ni4 O34'
_chemical_formula_weight         1788.24
_chemical_melting_point          ?
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.4874(4)
_cell_length_b                   15.9036(5)
_cell_length_c                   26.1360(12)
_cell_measurement_reflns_used    5996
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.6870
_cell_measurement_theta_min      4.1315
_cell_volume                     4359.2(3)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis [2]'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 [4](Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 [3]'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.898
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       'ω scan'
_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  0.0744
_diffrn_reflns_av_sigmaI/netI    0.1707
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            25047
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.76
_diffrn_reflns_theta_min         4.15
_exptl_absorpt_coefficient_mu    0.935
_exptl_absorpt_correction_T_max  0.829
_exptl_absorpt_correction_T_min  0.755
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.778
_refine_diff_density_min         -0.846
_refine_diff_density_rms         0.106
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.009(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     583
_refine_ls_number_reflns         10760
_refine_ls_number_restraints     296
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.1212
_refine_ls_R_factor_gt           0.0588
_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)+(0.0600P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1249
_refine_ls_wR_factor_ref         0.1383
_reflns_number_gt                6126
_reflns_number_total             10760
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-3056.cff
_cod_data_source_block           FLJ
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_database_code               8102761
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5081(9) 1.1103(4) 0.4639(3) 0.055(3) Uani 1 1 d . . .
C2 C 0.5268(6) 1.0179(3) 0.4763(3) 0.0323(16) Uani 1 1 d . . .
C3 C 0.4664(6) 0.9829(3) 0.5182(2) 0.0294(15) Uani 1 1 d . . .
H3 H 0.4155 1.0170 0.5387 0.035 Uiso 1 1 calc R . .
C4 C 0.4794(5) 0.8997(3) 0.5306(2) 0.0201(13) Uani 1 1 d . . .
C5 C 0.4132(5) 0.8603(3) 0.5756(2) 0.0187(12) Uani 1 1 d . . .
C6 C 0.5524(5) 0.8480(3) 0.4980(2) 0.0181(12) Uani 1 1 d . . .
H6 H 0.5613 0.7911 0.5054 0.022 Uiso 1 1 calc R . .
C7 C 0.6009(6) 0.9672(3) 0.4443(3) 0.0280(14) Uani 1 1 d . . .
H7 H 0.6430 0.9898 0.4161 0.034 Uiso 1 1 calc R . .
C8 C 0.6102(5) 0.8808(3) 0.4558(2) 0.0198(12) Uani 1 1 d . . .
C9 C 0.6837(5) 0.8216(3) 0.4206(2) 0.0183(13) Uani 1 1 d . . .
C10 C -0.4799(5) 0.8581(4) 0.7090(2) 0.0186(12) Uani 1 1 d . . .
C11 C -0.3623(5) 0.9115(3) 0.7134(2) 0.0207(13) Uani 1 1 d . . .
C12 C -0.3665(5) 0.9883(3) 0.7391(2) 0.0204(13) Uani 1 1 d . . .
H12 H -0.4416 1.0058 0.7547 0.024 Uiso 1 1 calc R . .
C13 C -0.2585(6) 1.0387(3) 0.7413(2) 0.0214(13) Uani 1 1 d . . .
C14 C -0.1473(5) 1.0138(3) 0.7186(2) 0.0208(13) Uani 1 1 d . . .
H14 H -0.0764 1.0489 0.7192 0.025 Uiso 1 1 calc R . .
C15 C -0.1405(5) 0.9349(3) 0.6944(2) 0.0233(14) Uani 1 1 d . . .
C16 C -0.2514(5) 0.8863(3) 0.6919(2) 0.0229(14) Uani 1 1 d . . .
H16 H -0.2488 0.8350 0.6748 0.027 Uiso 1 1 calc R . .
C17 C -0.2668(5) 1.1242(3) 0.7687(2) 0.0224(14) Uani 1 1 d . . .
C18 C -0.0222(5) 0.9052(3) 0.6703(2) 0.0229(14) Uani 1 1 d . . .
C19 C -0.0074(6) 0.8919(4) 0.5294(3) 0.0334(16) Uani 1 1 d . . .
H19 H -0.0249 0.8348 0.5319 0.040 Uiso 1 1 calc R . .
C20 C -0.0731(8) 0.9401(5) 0.4934(3) 0.051(2) Uani 1 1 d . . .
H20 H -0.1301 0.9153 0.4707 0.061 Uiso 1 1 calc R . .
C21 C -0.0505(8) 1.0271(4) 0.4925(3) 0.048(2) Uani 1 1 d . . .
H21 H -0.0969 1.0614 0.4705 0.058 Uiso 1 1 calc R . .
C22 C 0.0380(6) 1.0608(4) 0.5235(3) 0.0331(16) Uani 1 1 d . . .
C23 C 0.1042(6) 1.0077(3) 0.5560(2) 0.0284(14) Uani 1 1 d . . .
H23 H 0.1691 1.0302 0.5760 0.034 Uiso 1 1 calc R . .
C24 C 0.0633(8) 1.1533(4) 0.5256(3) 0.051(2) Uani 1 1 d . . .
H24A H 0.1545 1.1630 0.5241 0.061 Uiso 1 1 calc R . .
H24B H 0.0249 1.1801 0.4961 0.061 Uiso 1 1 calc R . .
C25 C -0.1244(8) 1.1808(4) 0.5786(3) 0.053(2) Uani 1 1 d . . .
H25A H -0.1431 1.1217 0.5838 0.063 Uiso 1 1 calc R . .
H25B H -0.1666 1.1986 0.5474 0.063 Uiso 1 1 calc R . .
C26 C -0.1767(8) 1.2313(4) 0.6236(4) 0.069(3) Uani 1 1 d . . .
H26A H -0.1329 1.2140 0.6545 0.083 Uiso 1 1 calc R . .
H26B H -0.1581 1.2904 0.6181 0.083 Uiso 1 1 calc R . .
C27 C -0.3175(8) 1.2211(4) 0.6313(3) 0.058(2) Uani 1 1 d . . .
H27A H -0.3355 1.1622 0.6375 0.070 Uiso 1 1 calc R . .
H27B H -0.3608 1.2371 0.6000 0.070 Uiso 1 1 calc R . .
C28 C -0.3718(8) 1.2722(4) 0.6750(3) 0.056(2) Uani 1 1 d . . .
H28A H -0.3346 1.2529 0.7069 0.067 Uiso 1 1 calc R . .
H28B H -0.4631 1.2628 0.6768 0.067 Uiso 1 1 calc R . .
C29 C -0.4030(8) 1.4019(4) 0.6229(3) 0.0504(19) Uani 1 1 d . . .
H29A H -0.4944 1.3925 0.6234 0.061 Uiso 1 1 calc R . .
H29B H -0.3687 1.3728 0.5933 0.061 Uiso 1 1 calc R . .
C30 C -0.3776(6) 1.4963(4) 0.6171(3) 0.0394(17) Uani 1 1 d . . .
C31 C -0.2674(9) 1.5272(5) 0.5964(4) 0.069(3) Uani 1 1 d . . .
H31 H -0.2020 1.4906 0.5872 0.082 Uiso 1 1 calc R . .
C32 C -0.2531(7) 1.6136(5) 0.5889(4) 0.071(3) Uani 1 1 d . . .
H32 H -0.1813 1.6359 0.5730 0.085 Uiso 1 1 calc R . .
C33 C -0.3504(7) 1.6642(4) 0.6061(3) 0.0445(19) Uani 1 1 d . . .
H33 H -0.3396 1.7221 0.6038 0.053 Uiso 1 1 calc R . .
C34 C -0.4712(6) 1.5518(3) 0.6318(2) 0.0282(15) Uani 1 1 d . . .
H34 H -0.5457 1.5309 0.6463 0.034 Uiso 1 1 calc R . .
N3 N 0.0792(5) 0.9253(3) 0.5600(2) 0.0255(12) Uani 1 1 d . . .
N4 N -0.4585(4) 1.6358(3) 0.62583(19) 0.0222(11) Uani 1 1 d . . .
O1 O 0.7639(3) 0.8533(2) 0.38986(15) 0.0251(9) Uani 1 1 d U . .
O2 O 0.6579(4) 0.7455(2) 0.42568(15) 0.0260(9) Uani 1 1 d U . .
O3 O 0.3330(4) 0.9059(2) 0.59938(15) 0.0261(7) Uani 1 1 d U . .
O4 O 0.4376(4) 0.7860(2) 0.58506(15) 0.0264(8) Uani 1 1 d U . .
O5 O 0.5734(6) 1.1415(3) 0.4305(2) 0.0744(16) Uani 1 1 d U . .
O6 O 0.4205(6) 1.1488(3) 0.4861(2) 0.0738(15) Uani 1 1 d U . .
O7 O -0.4690(4) 0.7901(2) 0.68542(16) 0.0300(9) Uani 1 1 d U . .
O8 O -0.5825(4) 0.8851(2) 0.72838(16) 0.0263(10) Uani 1 1 d U . .
O9 O -0.1699(4) 1.1690(2) 0.76881(18) 0.0358(11) Uani 1 1 d U . .
O10 O -0.3715(3) 1.1411(2) 0.78876(15) 0.0216(8) Uani 1 1 d U . .
O11 O -0.0197(4) 0.8343(2) 0.64925(18) 0.0298(8) Uani 1 1 d U . .
O12 O 0.0801(4) 0.9499(2) 0.67057(17) 0.0317(8) Uani 1 1 d U . .
O13 O 0.2506(4) 0.7948(2) 0.67849(15) 0.0215(7) Uani 1 1 d U . .
Ni1 Ni 0.16178(6) 0.85622(4) 0.61881(3) 0.01713(17) Uani 1 1 d . . .
Ni2 Ni 0.39674(6) 0.71715(4) 0.64870(3) 0.01588(16) Uani 1 1 d . . .
O5W O -0.1176(10) 0.8183(5) 0.8085(4) 0.0482(14) Uani 0.50 1 d PU . .
O7W O -0.0942(10) 1.4114(6) 0.6800(5) 0.070(3) Uani 0.50 1 d PU . .
O1W O 0.3586(9) 1.1885(5) 0.5833(4) 0.0417(13) Uani 0.50 1 d PDU . .
H1B H 0.421(8) 1.214(7) 0.568(5) 0.050 Uiso 0.50 1 d PD . .
O2W O 0.3959(9) 1.0631(5) 0.6544(4) 0.0371(11) Uani 0.50 1 d PDU . .
H2A H 0.462(7) 1.063(8) 0.638(5) 0.056 Uiso 0.50 1 d PD . .
O3W O 0.8043(8) 1.1515(5) 0.3867(4) 0.0423(17) Uani 0.50 1 d PDU . .
H3A H 0.803(15) 1.159(9) 0.4179(12) 0.063 Uiso 0.50 1 d PD . .
O8W O 0.1084(8) 1.1255(4) 0.6629(3) 0.0287(11) Uani 0.50 1 d PDU . .
H8A H 0.088(9) 1.077(3) 0.668(5) 0.043 Uiso 0.50 1 d PD . .
H8B H 0.184(3) 1.134(6) 0.662(5) 0.043 Uiso 0.50 1 d PD . .
O6W O -0.0922(9) 0.6980(5) 0.7168(4) 0.0394(12) Uani 0.50 1 d PDU . .
H6B H -0.082(14) 0.731(7) 0.742(3) 0.059 Uiso 0.50 1 d PD . .
O4W O 0.3514(9) 1.1435(6) 0.7483(4) 0.0447(14) Uani 0.50 1 d PDU . .
H4B H 0.343(16) 1.099(5) 0.765(5) 0.067 Uiso 0.50 1 d PD . .
N2 N 0.0112(7) 1.1916(3) 0.5730(3) 0.0483(17) Uani 1 1 d D . .
H2NA H 0.030(6) 1.2447(15) 0.574(3) 0.058 Uiso 1 1 d D . .
H2NB H 0.068(5) 1.168(3) 0.594(2) 0.058 Uiso 1 1 d D . .
N1 N -0.3469(7) 1.3658(4) 0.6693(2) 0.0462(15) Uani 1 1 d D . .
H1NA H -0.387(5) 1.389(4) 0.6944(19) 0.055 Uiso 1 1 d D . .
H1NB H -0.269(3) 1.381(4) 0.671(3) 0.055 Uiso 1 1 d 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
O5 C1 O6 123.2(6) . . ?
O5 C1 C2 118.4(6) . . ?
O6 C1 C2 118.2(6) . . ?
C3 C2 C7 119.8(5) . . ?
C3 C2 C1 120.0(5) . . ?
C7 C2 C1 120.2(6) . . ?
C4 C3 C2 122.1(5) . . ?
C4 C3 H3 119.0 . . ?
C2 C3 H3 119.0 . . ?
C3 C4 C6 118.3(5) . . ?
C3 C4 C5 122.9(5) . . ?
C6 C4 C5 118.7(5) . . ?
O4 C5 O3 125.7(5) . . ?
O4 C5 C4 117.5(5) . . ?
O3 C5 C4 116.7(5) . . ?
C8 C6 C4 120.5(5) . . ?
C8 C6 H6 119.7 . . ?
C4 C6 H6 119.7 . . ?
C2 C7 C8 118.2(6) . . ?
C2 C7 H7 120.9 . . ?
C8 C7 H7 120.9 . . ?
C6 C8 C7 121.0(5) . . ?
C6 C8 C9 118.5(4) . . ?
C7 C8 C9 120.5(5) . . ?
O2 C9 O1 126.8(5) . . ?
O2 C9 C8 115.1(5) . . ?
O1 C9 C8 118.1(4) . . ?
O7 C10 O8 124.7(5) . . ?
O7 C10 C11 116.9(5) . . ?
O8 C10 C11 118.4(5) . . ?
C16 C11 C12 119.1(5) . . ?
C16 C11 C10 120.5(5) . . ?
C12 C11 C10 120.4(5) . . ?
C13 C12 C11 120.0(5) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C14 C13 C12 120.7(5) . . ?
C14 C13 C17 120.5(5) . . ?
C12 C13 C17 118.9(5) . . ?
C13 C14 C15 119.8(5) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C16 C15 C14 118.2(5) . . ?
C16 C15 C18 120.2(5) . . ?
C14 C15 C18 121.5(5) . . ?
C11 C16 C15 122.1(5) . . ?
C11 C16 H16 118.9 . . ?
C15 C16 H16 118.9 . . ?
O9 C17 O10 126.6(5) . . ?
O9 C17 C13 117.4(5) . . ?
O10 C17 C13 115.9(5) . . ?
O11 C18 O12 118.7(5) . . ?
O11 C18 C15 119.7(5) . . ?
O12 C18 C15 121.6(5) . . ?
O11 C18 Ni1 57.5(3) . . ?
O12 C18 Ni1 61.8(3) . . ?
C15 C18 Ni1 172.4(4) . . ?
N3 C19 C20 121.8(6) . . ?
N3 C19 H19 119.1 . . ?
C20 C19 H19 119.1 . . ?
C19 C20 C21 118.0(7) . . ?
C19 C20 H20 121.0 . . ?
C21 C20 H20 121.0 . . ?
C22 C21 C20 120.0(6) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C23 118.2(6) . . ?
C21 C22 C24 122.5(6) . . ?
C23 C22 C24 119.2(6) . . ?
N3 C23 C22 123.2(6) . . ?
N3 C23 H23 118.4 . . ?
C22 C23 H23 118.4 . . ?
N2 C24 C22 111.7(6) . . ?
N2 C24 H24A 109.3 . . ?
C22 C24 H24A 109.3 . . ?
N2 C24 H24B 109.3 . . ?
C22 C24 H24B 109.3 . . ?
H24A C24 H24B 107.9 . . ?
N2 C25 C26 111.7(7) . . ?
N2 C25 H25A 109.3 . . ?
C26 C25 H25A 109.3 . . ?
N2 C25 H25B 109.3 . . ?
C26 C25 H25B 109.3 . . ?
H25A C25 H25B 107.9 . . ?
C27 C26 C25 113.6(7) . . ?
C27 C26 H26A 108.8 . . ?
C25 C26 H26A 108.8 . . ?
C27 C26 H26B 108.8 . . ?
C25 C26 H26B 108.8 . . ?
H26A C26 H26B 107.7 . . ?
C26 C27 C28 114.5(7) . . ?
C26 C27 H27A 108.6 . . ?
C28 C27 H27A 108.6 . . ?
C26 C27 H27B 108.6 . . ?
C28 C27 H27B 108.6 . . ?
H27A C27 H27B 107.6 . . ?
C27 C28 N1 112.8(6) . . ?
C27 C28 H28A 109.0 . . ?
N1 C28 H28A 109.0 . . ?
C27 C28 H28B 109.0 . . ?
N1 C28 H28B 109.0 . . ?
H28A C28 H28B 107.8 . . ?
N1 C29 C30 113.3(6) . . ?
N1 C29 H29A 108.9 . . ?
C30 C29 H29A 108.9 . . ?
N1 C29 H29B 108.9 . . ?
C30 C29 H29B 108.9 . . ?
H29A C29 H29B 107.7 . . ?
C31 C30 C34 118.9(6) . . ?
C31 C30 C29 122.5(6) . . ?
C34 C30 C29 118.5(7) . . ?
C30 C31 C32 120.0(7) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C33 C32 C31 116.8(7) . . ?
C33 C32 H32 121.6 . . ?
C31 C32 H32 121.6 . . ?
N4 C33 C32 124.2(7) . . ?
N4 C33 H33 117.9 . . ?
C32 C33 H33 117.9 . . ?
N4 C34 C30 122.1(6) . . ?
N4 C34 H34 118.9 . . ?
C30 C34 H34 118.9 . . ?
C19 N3 C23 118.6(5) . . ?
C19 N3 Ni1 121.5(4) . . ?
C23 N3 Ni1 119.6(4) . . ?
C33 N4 C34 117.8(5) . . ?
C33 N4 Ni2 121.6(4) . 1_465 ?
C34 N4 Ni2 120.6(4) . 1_465 ?
C9 O1 Ni2 123.0(3) . 3_566 ?
C9 O2 Ni1 136.1(4) . 3_566 ?
C5 O3 Ni1 119.0(3) . . ?
C5 O4 Ni2 129.5(4) . . ?
C10 O7 Ni2 130.9(3) . 1_455 ?
C17 O10 Ni2 125.2(3) . 4_556 ?
C18 O11 Ni1 92.1(3) . . ?
C18 O12 Ni1 87.0(3) . . ?
Ni1 O13 Ni2 108.98(17) . . ?
O2 Ni1 O3 100.87(16) 3_466 . ?
O2 Ni1 O13 93.78(15) 3_466 . ?
O3 Ni1 O13 88.50(15) . . ?
O2 Ni1 N3 89.41(17) 3_466 . ?
O3 Ni1 N3 88.74(18) . . ?
O13 Ni1 N3 176.13(17) . . ?
O2 Ni1 O11 93.91(17) 3_466 . ?
O3 Ni1 O11 165.09(15) . . ?
O13 Ni1 O11 92.56(16) . . ?
N3 Ni1 O11 89.42(19) . . ?
O2 Ni1 O12 154.93(16) 3_466 . ?
O3 Ni1 O12 103.69(15) . . ?
O13 Ni1 O12 91.81(16) . . ?
N3 Ni1 O12 86.21(17) . . ?
O11 Ni1 O12 61.41(15) . . ?
O2 Ni1 C18 123.79(18) 3_466 . ?
O3 Ni1 C18 134.70(16) . . ?
O13 Ni1 C18 95.16(18) . . ?
N3 Ni1 C18 84.9(2) . . ?
O11 Ni1 C18 30.39(15) . . ?
O12 Ni1 C18 31.22(16) . . ?
O4 Ni2 O10 174.35(15) . 4_546 ?
O4 Ni2 O1 92.02(16) . 3_466 ?
O10 Ni2 O1 88.96(15) 4_546 3_466 ?
O4 Ni2 O7 86.23(17) . 1_655 ?
O10 Ni2 O7 92.79(16) 4_546 1_655 ?
O1 Ni2 O7 178.25(17) 3_466 1_655 ?
O4 Ni2 N4 86.92(17) . 1_645 ?
O10 Ni2 N4 87.51(16) 4_546 1_645 ?
O1 Ni2 N4 90.85(16) 3_466 1_645 ?
O7 Ni2 N4 89.15(17) 1_655 1_645 ?
O4 Ni2 O13 97.98(15) . . ?
O10 Ni2 O13 87.57(14) 4_546 . ?
O1 Ni2 O13 90.45(15) 3_466 . ?
O7 Ni2 O13 89.70(15) 1_655 . ?
N4 Ni2 O13 174.89(18) 1_645 . ?
H8A O8W H8B 115(4) . . ?
C25 N2 C24 113.5(6) . . ?
C25 N2 H2NA 110(5) . . ?
C24 N2 H2NA 110(5) . . ?
C25 N2 H2NB 123(5) . . ?
C24 N2 H2NB 95(5) . . ?
H2NA N2 H2NB 104(3) . . ?
C29 N1 C28 113.3(6) . . ?
C29 N1 H1NA 106(5) . . ?
C28 N1 H1NA 105(5) . . ?
C29 N1 H1NB 108(5) . . ?
C28 N1 H1NB 116(5) . . ?
H1NA N1 H1NB 108(3) . . ?
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 O5 1.216(8) . ?
C1 O6 1.248(9) . ?
C1 C2 1.517(8) . ?
C2 C3 1.383(8) . ?
C2 C7 1.399(8) . ?
C3 C4 1.369(7) . ?
C3 H3 0.9300 . ?
C4 C6 1.410(8) . ?
C4 C5 1.502(8) . ?
C5 O4 1.234(6) . ?
C5 O3 1.274(6) . ?
C6 C8 1.363(8) . ?
C6 H6 0.9300 . ?
C7 C8 1.410(7) . ?
C7 H7 0.9300 . ?
C8 C9 1.526(7) . ?
C9 O2 1.246(6) . ?
C9 O1 1.267(6) . ?
C10 O7 1.250(7) . ?
C10 O8 1.265(6) . ?
C10 C11 1.502(7) . ?
C11 C16 1.352(8) . ?
C11 C12 1.395(7) . ?
C12 C13 1.390(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.366(8) . ?
C13 C17 1.539(7) . ?
C14 C15 1.407(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.399(8) . ?
C15 C18 1.469(8) . ?
C16 H16 0.9300 . ?
C17 O9 1.241(6) . ?
C17 O10 1.246(6) . ?
C18 O11 1.255(6) . ?
C18 O12 1.286(7) . ?
C18 Ni1 2.478(6) . ?
C19 N3 1.322(8) . ?
C19 C20 1.395(9) . ?
C19 H19 0.9300 . ?
C20 C21 1.404(9) . ?
C20 H20 0.9300 . ?
C21 C22 1.343(10) . ?
C21 H21 0.9300 . ?
C22 C23 1.385(8) . ?
C22 C24 1.495(9) . ?
C23 N3 1.340(7) . ?
C23 H23 0.9300 . ?
C24 N2 1.485(10) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 N2 1.441(10) . ?
C25 C26 1.526(11) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.499(11) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.513(10) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 N1 1.518(8) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 N1 1.466(9) . ?
C29 C30 1.532(9) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.368(10) . ?
C30 C34 1.375(8) . ?
C31 C32 1.396(11) . ?
C31 H31 0.9300 . ?
C32 C33 1.376(9) . ?
C32 H32 0.9300 . ?
C33 N4 1.324(8) . ?
C33 H33 0.9300 . ?
C34 N4 1.352(7) . ?
C34 H34 0.9300 . ?
N3 Ni1 2.077(5) . ?
N4 Ni2 2.082(4) 1_465 ?
O1 Ni2 2.053(4) 3_566 ?
O2 Ni1 1.993(3) 3_566 ?
O3 Ni1 2.027(4) . ?
O4 Ni2 2.037(4) . ?
O7 Ni2 2.061(4) 1_455 ?
O10 Ni2 2.050(4) 4_556 ?
O11 Ni1 2.092(4) . ?
O12 Ni1 2.187(4) . ?
O13 Ni1 2.062(4) . ?
O13 Ni2 2.117(4) . ?
Ni1 O2 1.993(3) 3_466 ?
Ni2 O10 2.050(4) 4_546 ?
Ni2 O1 2.053(4) 3_466 ?
Ni2 O7 2.061(4) 1_655 ?
Ni2 N4 2.082(4) 1_645 ?
O1W H1B 0.87(2) . ?
O2W H2A 0.82(2) . ?
O3W H3A 0.82(2) . ?
O8W H8A 0.82(2) . ?
O8W H8B 0.81(2) . ?
O6W H6B 0.85(2) . ?
O4W H4B 0.84(2) . ?
N2 H2NA 0.87(2) . ?
N2 H2NB 0.88(2) . ?
N1 H1NA 0.86(2) . ?
N1 H1NB 0.86(2) . ?
