#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:26:07 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180505 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/74/7217494.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_7217494
loop_
_publ_author_name
'Fan, Liming'
'Gao, Yan'
'Liu, Guangzeng'
'Fan, Weiliu'
'Song, Weikuo'
'Sun, Liming'
'Zhao, Xian'
'Zhang, Xiutang'
_publ_section_title
;
 Syntheses, structures, and magnetic properties of six coordination
 polymers based on 4,5-di(4′-carboxylphenyl)phthalic acid and
 different bis(imidazole) bridging linkers
;
_journal_issue                   33
_journal_name_full               CrystEngComm
_journal_page_first              7649
_journal_paper_doi               10.1039/C4CE00760C
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C80 H80 N12 Ni3 O30'
_chemical_formula_weight         1865.69
_chemical_name_systematic
; 
 ? 
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.250(3)
_cell_angle_beta                 94.563(3)
_cell_angle_gamma                97.512(3)
_cell_formula_units_Z            1
_cell_length_a                   7.7686(11)
_cell_length_b                   13.6512(7)
_cell_length_c                   19.8766(11)
_cell_measurement_reflns_used    2501
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.60
_cell_measurement_theta_min      2.36
_cell_volume                     2051.7(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0319
_diffrn_reflns_av_sigmaI/netI    0.0720
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            10422
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.04
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.774
_exptl_absorpt_correction_T_max  0.8732
_exptl_absorpt_correction_T_min  0.7368
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.619
_refine_diff_density_min         -0.545
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     551
_refine_ls_number_reflns         7179
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.582
_refine_ls_R_factor_all          0.0836
_refine_ls_R_factor_gt           0.0508
_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)+(0.0950P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1370
_refine_ls_wR_factor_ref         0.1621
_reflns_number_gt                4984
_reflns_number_total             7179
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7216345
_cod_data_source_file            c4ce00760c2.cif
_cod_data_source_block           z
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7217494
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.1503(8) 0.5553(5) 0.3727(3) 0.0223(14) Uani 1 1 d .
C2 C 0.1397(8) 0.6083(5) 0.3116(3) 0.0224(14) Uani 1 1 d .
C3 C -0.0030(8) 0.5868(5) 0.2610(3) 0.0236(14) Uani 1 1 d .
C4 C -0.1566(8) 0.5069(5) 0.2603(3) 0.0253(15) Uani 1 1 d .
C5 C -0.0002(9) 0.6390(5) 0.2067(3) 0.0287(16) Uani 1 1 d .
H5 H -0.0957 0.6249 0.1736 0.034 Uiso 1 1 calc R
C6 C 0.1364(9) 0.7110(5) 0.1988(3) 0.0275(15) Uani 1 1 d .
C7 C 0.2799(8) 0.7342(5) 0.2503(3) 0.0240(15) Uani 1 1 d .
C8 C 0.2764(8) 0.6814(5) 0.3051(3) 0.0252(15) Uani 1 1 d .
H8 H 0.3705 0.6960 0.3389 0.030 Uiso 1 1 calc R
C9 C 0.4305(8) 0.8124(5) 0.2495(3) 0.0246(15) Uani 1 1 d .
C10 C 0.4106(9) 0.9045(5) 0.2307(3) 0.0277(15) Uani 1 1 d .
H10 H 0.2990 0.9192 0.2203 0.033 Uiso 1 1 calc R
C11 C 0.5541(9) 0.9747(5) 0.2273(3) 0.0285(16) Uani 1 1 d .
H11 H 0.5377 1.0347 0.2129 0.034 Uiso 1 1 calc R
C12 C 0.7211(8) 0.9569(5) 0.2451(3) 0.0243(15) Uani 1 1 d .
C13 C 0.7437(9) 0.8662(5) 0.2657(3) 0.0285(16) Uani 1 1 d .
H13 H 0.8552 0.8537 0.2788 0.034 Uiso 1 1 calc R
C14 C 0.6005(9) 0.7945(5) 0.2668(4) 0.0298(16) Uani 1 1 d .
H14 H 0.6177 0.7334 0.2792 0.036 Uiso 1 1 calc R
C15 C 0.8772(8) 1.0330(5) 0.2403(3) 0.0240(15) Uani 1 1 d .
C16 C 0.1272(8) 0.7575(4) 0.1330(3) 0.0229(14) Uani 1 1 d .
C17 C 0.2573(11) 0.7559(6) 0.0938(4) 0.0417(19) Uani 1 1 d .
H17 H 0.3562 0.7289 0.1067 0.050 Uiso 1 1 calc R
C18 C 0.2454(11) 0.7949(6) 0.0333(4) 0.047(2) Uani 1 1 d .
H18 H 0.3372 0.7950 0.0059 0.056 Uiso 1 1 calc R
C19 C 0.0960(11) 0.8336(6) 0.0139(4) 0.043(2) Uani 1 1 d .
C20 C -0.0351(10) 0.8356(6) 0.0566(4) 0.0425(19) Uani 1 1 d .
H20 H -0.1348 0.8628 0.0451 0.051 Uiso 1 1 calc R
C21 C -0.0185(10) 0.7969(6) 0.1167(4) 0.0383(18) Uani 1 1 d .
H21 H -0.1068 0.7980 0.1457 0.046 Uiso 1 1 calc R
C22 C 0.0707(13) 0.8688(6) -0.0527(4) 0.049(2) Uani 1 1 d .
C23 C 0.1137(11) 0.7020(5) 0.5981(4) 0.0401(19) Uani 1 1 d .
H23 H 0.1549 0.6707 0.6331 0.048 Uiso 1 1 calc R
C24 C 0.1203(11) 0.8014(5) 0.6022(4) 0.042(2) Uani 1 1 d .
H24 H 0.1653 0.8507 0.6397 0.051 Uiso 1 1 calc R
C25 C -0.0002(9) 0.7240(5) 0.5017(4) 0.0317(17) Uani 1 1 d .
H25 H -0.0535 0.7126 0.4570 0.038 Uiso 1 1 calc R
C26 C 0.0238(9) 0.9096(5) 0.5198(4) 0.0285(16) Uani 1 1 d .
C27 C -0.0140(9) 0.9876(5) 0.5674(4) 0.0321(17) Uani 1 1 d .
H27 H -0.0240 0.9791 0.6125 0.038 Uiso 1 1 calc R
C28 C 0.0370(9) 0.9217(5) 0.4523(4) 0.0326(17) Uani 1 1 d .
H28 H 0.0611 0.8690 0.4203 0.039 Uiso 1 1 calc R
C29 C 0.4210(18) 0.2979(7) 0.3988(5) 0.089(4) Uani 1 1 d .
H29 H 0.4229 0.3668 0.4024 0.107 Uiso 1 1 calc R
C30 C 0.4524(18) 0.2514(7) 0.4517(5) 0.088(4) Uani 1 1 d .
H30 H 0.4785 0.2811 0.4976 0.105 Uiso 1 1 calc R
C31 C 0.3999(10) 0.1446(5) 0.3578(4) 0.0365(18) Uani 1 1 d .
H31 H 0.3846 0.0841 0.3272 0.044 Uiso 1 1 calc R
C32 C 0.4696(9) 0.0744(5) 0.4634(3) 0.0308(16) Uani 1 1 d .
C33 C 0.5213(10) -0.0120(5) 0.4311(4) 0.0367(18) Uani 1 1 d .
H33 H 0.5373 -0.0195 0.3847 0.044 Uiso 1 1 calc R
C34 C 0.4503(10) 0.0882(5) 0.5324(4) 0.0361(18) Uani 1 1 d .
H34 H 0.4188 0.1477 0.5543 0.043 Uiso 1 1 calc R
C35 C 0.4128(11) 0.2957(6) 0.0914(4) 0.044(2) Uani 1 1 d .
H35 H 0.5062 0.2595 0.0887 0.052 Uiso 1 1 calc R
C36 C 0.3498(11) 0.3404(6) 0.0409(4) 0.048(2) Uani 1 1 d .
H36 H 0.3898 0.3407 -0.0020 0.057 Uiso 1 1 calc R
C37 C 0.2011(10) 0.3657(5) 0.1294(4) 0.0373(18) Uani 1 1 d .
H37 H 0.1189 0.3876 0.1576 0.045 Uiso 1 1 calc R
C38 C 0.1035(10) 0.4432(5) 0.0317(4) 0.0369(18) Uani 1 1 d .
C39 C 0.1668(11) 0.4949(6) -0.0168(4) 0.046(2) Uani 1 1 d .
H39 H 0.2799 0.4915 -0.0282 0.055 Uiso 1 1 calc R
C40 C -0.0627(11) 0.4476(6) 0.0490(4) 0.047(2) Uani 1 1 d .
H40 H -0.1054 0.4124 0.0820 0.057 Uiso 1 1 calc R
N1 N 0.0379(7) 0.6530(4) 0.5351(3) 0.0269(13) Uani 1 1 d .
N2 N 0.0476(8) 0.8160(4) 0.5404(3) 0.0297(13) Uani 1 1 d .
N3 N 0.3860(7) 0.2316(4) 0.3395(3) 0.0301(13) Uani 1 1 d .
N4 N 0.4387(8) 0.1530(4) 0.4257(3) 0.0329(14) Uani 1 1 d .
N5 N 0.3211(8) 0.3106(4) 0.1468(3) 0.0331(14) Uani 1 1 d .
N6 N 0.2141(8) 0.3857(4) 0.0658(3) 0.0379(15) Uani 1 1 d .
Ni1 Ni 0.0000 0.5000 0.5000 0.0222(3) Uani 1 2 d S
Ni2 Ni 0.34967(10) 0.26876(6) 0.24239(4) 0.0236(3) Uani 1 1 d .
O1 O 0.0142(6) 0.5355(3) 0.4002(2) 0.0275(11) Uani 1 1 d .
O2 O 0.2989(6) 0.5368(4) 0.3922(2) 0.0385(12) Uani 1 1 d .
O3 O -0.1325(6) 0.4178(3) 0.2513(3) 0.0430(14) Uani 1 1 d .
O4 O -0.3020(6) 0.5359(4) 0.2656(3) 0.0454(14) Uani 1 1 d .
O5 O -0.0612(8) 0.9013(4) -0.0709(3) 0.0567(16) Uani 1 1 d .
O6 O 0.2014(9) 0.8595(6) -0.0897(3) 0.082(2) Uani 1 1 d .
H6 H 0.1740 0.8703 -0.1283 0.123 Uiso 1 1 calc R
O7 O 0.8458(6) 1.1136(3) 0.2194(2) 0.0304(11) Uani 1 1 d .
O8 O 1.0244(6) 1.0156(4) 0.2581(3) 0.0362(12) Uani 1 1 d .
O9 O 0.2668(4) 0.5045(2) 0.52052(11) 0.0329(11) Uani 1 1 d GD
H1W H 0.2804 0.4533 0.5356 0.049 Uiso 1 1 d GD
H2W H 0.2789 0.5016 0.4796 0.049 Uiso 1 1 d GD
O10 O 0.6093(3) 0.2580(2) 0.22742(12) 0.0354(12) Uani 1 1 d GD
H3W H 0.6509 0.2052 0.2217 0.053 Uiso 1 1 d GD
H4W H 0.6821 0.3087 0.2336 0.053 Uiso 1 1 d GD
O11 O 0.4127(3) 0.41912(14) 0.28037(11) 0.0405(13) Uani 1 1 d GD
H5W H 0.5098 0.4461 0.2744 0.061 Uiso 1 1 d GD
H6W H 0.3657 0.4508 0.3105 0.061 Uiso 1 1 d GD
O12 O 0.2696(4) 0.11979(16) 0.19825(12) 0.0284(11) Uani 1 1 d GD
H7W H 0.2122 0.0830 0.2197 0.043 Uiso 1 1 d GD
H8W H 0.2357 0.1123 0.1574 0.043 Uiso 1 1 d GD
O13 O 0.0922(2) 0.28063(19) 0.25641(11) 0.0378(13) Uani 1 1 d GD
H9W H 0.0202 0.2296 0.2491 0.057 Uiso 1 1 d GD
H10W H 0.0501 0.3330 0.2590 0.057 Uiso 1 1 d GD
O14 O 0.3590(5) 0.3668(3) 0.60056(10) 0.0449(14) Uani 1 1 d GD
H11W H 0.4659 0.3791 0.6059 0.067 Uiso 1 1 d GD
H12W H 0.3106 0.3856 0.6346 0.067 Uiso 1 1 d GD
O15 O 0.5313(7) 0.5777(2) 0.13315(16) 0.129(3) Uani 1 1 d GD
H13W H 0.5368 0.5717 0.1749 0.193 Uiso 1 1 d GD
H14W H 0.5806 0.6361 0.1250 0.193 Uiso 1 1 d GD
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
O1 C1 O2 125.5(6) . .
O1 C1 C2 118.2(5) . .
O2 C1 C2 116.3(6) . .
C8 C2 C3 118.4(5) . .
C8 C2 C1 118.8(5) . .
C3 C2 C1 122.8(5) . .
C5 C3 C2 118.5(6) . .
C5 C3 C4 117.5(6) . .
C2 C3 C4 123.9(6) . .
O3 C4 O4 124.8(6) . .
O3 C4 C3 118.5(6) . .
O4 C4 C3 116.6(6) . .
C3 C5 C6 123.9(6) . .
C3 C5 H5 118.0 . .
C6 C5 H5 118.0 . .
C5 C6 C7 117.9(6) . .
C5 C6 C16 118.0(5) . .
C7 C6 C16 124.0(6) . .
C8 C7 C6 118.0(6) . .
C8 C7 C9 118.6(6) . .
C6 C7 C9 123.3(6) . .
C2 C8 C7 123.3(6) . .
C2 C8 H8 118.4 . .
C7 C8 H8 118.4 . .
C10 C9 C14 117.6(6) . .
C10 C9 C7 122.2(6) . .
C14 C9 C7 120.2(6) . .
C11 C10 C9 121.2(6) . .
C11 C10 H10 119.4 . .
C9 C10 H10 119.4 . .
C12 C11 C10 120.8(6) . .
C12 C11 H11 119.6 . .
C10 C11 H11 119.6 . .
C11 C12 C13 118.9(6) . .
C11 C12 C15 120.6(6) . .
C13 C12 C15 120.5(6) . .
C14 C13 C12 120.3(6) . .
C14 C13 H13 119.9 . .
C12 C13 H13 119.9 . .
C13 C14 C9 121.2(6) . .
C13 C14 H14 119.4 . .
C9 C14 H14 119.4 . .
O8 C15 O7 124.4(6) . .
O8 C15 C12 118.8(6) . .
O7 C15 C12 116.8(6) . .
C17 C16 C21 122.2(6) . .
C17 C16 C6 120.1(6) . .
C21 C16 C6 117.7(6) . .
C16 C17 C18 119.7(7) . .
C16 C17 H17 120.1 . .
C18 C17 H17 120.1 . .
C19 C18 C17 119.8(7) . .
C19 C18 H18 120.1 . .
C17 C18 H18 120.1 . .
C20 C19 C18 118.7(7) . .
C20 C19 C22 119.3(8) . .
C18 C19 C22 121.9(8) . .
C19 C20 C21 120.0(7) . .
C19 C20 H20 120.0 . .
C21 C20 H20 120.0 . .
C16 C21 C20 119.5(7) . .
C16 C21 H21 120.2 . .
C20 C21 H21 120.2 . .
O5 C22 O6 123.9(8) . .
O5 C22 C19 122.7(8) . .
O6 C22 C19 113.4(8) . .
C24 C23 N1 110.5(6) . .
C24 C23 H23 124.8 . .
N1 C23 H23 124.8 . .
C23 C24 N2 106.3(6) . .
C23 C24 H24 126.9 . .
N2 C24 H24 126.9 . .
N1 C25 N2 111.5(6) . .
N1 C25 H25 124.2 . .
N2 C25 H25 124.2 . .
C27 C26 C28 120.2(6) . .
C27 C26 N2 119.7(6) . .
C28 C26 N2 120.1(6) . .
C26 C27 C28 119.8(7) . 2_576
C26 C27 H27 120.1 . .
C28 C27 H27 120.1 2_576 .
C27 C28 C26 120.0(6) 2_576 .
C27 C28 H28 120.0 2_576 .
C26 C28 H28 120.0 . .
C30 C29 N3 111.1(8) . .
C30 C29 H29 124.5 . .
N3 C29 H29 124.5 . .
C29 C30 N4 106.4(8) . .
C29 C30 H30 126.8 . .
N4 C30 H30 126.8 . .
N3 C31 N4 112.1(6) . .
N3 C31 H31 123.9 . .
N4 C31 H31 123.9 . .
C33 C32 C34 120.9(6) . .
C33 C32 N4 120.1(6) . .
C34 C32 N4 119.0(6) . .
C32 C33 C34 120.0(7) . 2_656
C32 C33 H33 120.0 . .
C34 C33 H33 120.0 2_656 .
C32 C34 C33 119.2(7) . 2_656
C32 C34 H34 120.4 . .
C33 C34 H34 120.4 2_656 .
C36 C35 N5 110.8(7) . .
C36 C35 H35 124.6 . .
N5 C35 H35 124.6 . .
C35 C36 N6 105.8(7) . .
C35 C36 H36 127.1 . .
N6 C36 H36 127.1 . .
N5 C37 N6 111.3(7) . .
N5 C37 H37 124.4 . .
N6 C37 H37 124.4 . .
C39 C38 C40 120.5(7) . .
C39 C38 N6 119.7(7) . .
C40 C38 N6 119.8(6) . .
C38 C39 C40 120.3(8) . 2_565
C38 C39 H39 119.9 . .
C40 C39 H39 119.9 2_565 .
C38 C40 C39 119.3(7) . 2_565
C38 C40 H40 120.4 . .
C39 C40 H40 120.4 2_565 .
C25 N1 C23 105.1(6) . .
C25 N1 Ni1 127.9(5) . .
C23 N1 Ni1 126.9(4) . .
C25 N2 C24 106.6(5) . .
C25 N2 C26 126.0(6) . .
C24 N2 C26 127.4(6) . .
C31 N3 C29 104.1(6) . .
C31 N3 Ni2 130.2(5) . .
C29 N3 Ni2 125.4(5) . .
C31 N4 C30 106.2(6) . .
C31 N4 C32 127.5(6) . .
C30 N4 C32 126.1(6) . .
C37 N5 C35 105.1(6) . .
C37 N5 Ni2 122.9(5) . .
C35 N5 Ni2 131.9(5) . .
C37 N6 C36 107.0(6) . .
C37 N6 C38 125.2(7) . .
C36 N6 C38 127.8(6) . .
N1 Ni1 N1 180.0(3) 2_566 .
N1 Ni1 O9 87.51(17) 2_566 2_566
N1 Ni1 O9 92.49(17) . 2_566
N1 Ni1 O9 92.49(17) 2_566 .
N1 Ni1 O9 87.51(17) . .
O9 Ni1 O9 180.00(12) 2_566 .
N1 Ni1 O1 93.46(19) 2_566 .
N1 Ni1 O1 86.54(19) . .
O9 Ni1 O1 85.16(14) 2_566 .
O9 Ni1 O1 94.84(14) . .
N1 Ni1 O1 86.54(19) 2_566 2_566
N1 Ni1 O1 93.46(19) . 2_566
O9 Ni1 O1 94.84(14) 2_566 2_566
O9 Ni1 O1 85.16(14) . 2_566
O1 Ni1 O1 180.000(1) . 2_566
O11 Ni2 O13 88.81(8) . .
O11 Ni2 O12 175.10(12) . .
O13 Ni2 O12 88.13(8) . .
O11 Ni2 N5 85.99(17) . .
O13 Ni2 N5 91.50(18) . .
O12 Ni2 N5 90.26(18) . .
O11 Ni2 N3 92.11(17) . .
O13 Ni2 N3 89.66(17) . .
O12 Ni2 N3 91.71(17) . .
N5 Ni2 N3 177.7(2) . .
O11 Ni2 O10 90.88(8) . .
O13 Ni2 O10 179.32(12) . .
O12 Ni2 O10 92.14(8) . .
N5 Ni2 O10 87.88(19) . .
N3 Ni2 O10 90.95(17) . .
C1 O1 Ni1 126.2(4) . .
C22 O6 H6 109.5 . .
Ni1 O9 H1W 106.3 . .
Ni1 O9 H2W 90.4 . .
H1W O9 H2W 114.8 . .
Ni2 O10 H3W 124.8 . .
Ni2 O10 H4W 120.2 . .
H3W O10 H4W 114.2 . .
Ni2 O11 H5W 116.9 . .
Ni2 O11 H6W 125.7 . .
H5W O11 H6W 114.5 . .
Ni2 O12 H7W 118.9 . .
Ni2 O12 H8W 113.1 . .
H7W O12 H8W 114.6 . .
Ni2 O13 H9W 118.9 . .
Ni2 O13 H10W 124.5 . .
H9W O13 H10W 114.6 . .
H11W O14 H12W 114.7 . .
H13W O15 H14W 115.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.248(7) .
C1 O2 1.259(8) .
C1 C2 1.512(8) .
C2 C8 1.388(8) .
C2 C3 1.403(9) .
C3 C5 1.386(9) .
C3 C4 1.505(9) .
C4 O3 1.242(8) .
C4 O4 1.252(8) .
C5 C6 1.386(9) .
C5 H5 0.9300 .
C6 C7 1.418(9) .
C6 C16 1.543(8) .
C7 C8 1.400(8) .
C7 C9 1.480(9) .
C8 H8 0.9300 .
C9 C10 1.392(9) .
C9 C14 1.400(9) .
C10 C11 1.386(9) .
C10 H10 0.9300 .
C11 C12 1.380(9) .
C11 H11 0.9300 .
C12 C13 1.392(9) .
C12 C15 1.510(9) .
C13 C14 1.386(9) .
C13 H13 0.9300 .
C14 H14 0.9300 .
C15 O8 1.235(8) .
C15 O7 1.281(7) .
C16 C17 1.324(10) .
C16 C21 1.354(9) .
C17 C18 1.394(10) .
C17 H17 0.9300 .
C18 C19 1.390(11) .
C18 H18 0.9300 .
C19 C20 1.377(11) .
C19 C22 1.485(10) .
C20 C21 1.386(10) .
C20 H20 0.9300 .
C21 H21 0.9300 .
C22 O5 1.220(10) .
C22 O6 1.309(11) .
C23 C24 1.340(10) .
C23 N1 1.369(9) .
C23 H23 0.9300 .
C24 N2 1.366(8) .
C24 H24 0.9300 .
C25 N1 1.311(8) .
C25 N2 1.352(8) .
C25 H25 0.9300 .
C26 C27 1.384(10) .
C26 C28 1.389(9) .
C26 N2 1.432(8) .
C27 C28 1.387(9) 2_576
C27 H27 0.9300 .
C28 C27 1.387(9) 2_576
C28 H28 0.9300 .
C29 C30 1.335(11) .
C29 N3 1.352(10) .
C29 H29 0.9300 .
C30 N4 1.348(10) .
C30 H30 0.9300 .
C31 N3 1.312(8) .
C31 N4 1.343(8) .
C31 H31 0.9300 .
C32 C33 1.373(10) .
C32 C34 1.376(10) .
C32 N4 1.439(8) .
C33 C34 1.391(9) 2_656
C33 H33 0.9300 .
C34 C33 1.391(9) 2_656
C34 H34 0.9300 .
C35 C36 1.348(10) .
C35 N5 1.361(9) .
C35 H35 0.9300 .
C36 N6 1.377(10) .
C36 H36 0.9300 .
C37 N5 1.329(9) .
C37 N6 1.343(9) .
C37 H37 0.9300 .
C38 C39 1.369(10) .
C38 C40 1.369(11) .
C38 N6 1.438(9) .
C39 C40 1.387(10) 2_565
C39 H39 0.9300 .
C40 C39 1.387(10) 2_565
C40 H40 0.9300 .
N1 Ni1 2.067(5) .
N3 Ni2 2.080(5) .
N5 Ni2 2.075(6) .
Ni1 N1 2.067(5) 2_566
Ni1 O9 2.071(3) 2_566
Ni1 O9 2.071(3) .
Ni1 O1 2.123(4) .
Ni1 O1 2.123(4) 2_566
Ni2 O11 2.050(2) .
Ni2 O13 2.065(2) .
Ni2 O12 2.074(2) .
Ni2 O10 2.083(2) .
O6 H6 0.8200 .
O9 H1W 0.8199 .
O9 H2W 0.8211 .
O10 H3W 0.8224 .
O10 H4W 0.8208 .
O11 H5W 0.8209 .
O11 H6W 0.8193 .
O12 H7W 0.8206 .
O12 H8W 0.8198 .
O13 H9W 0.8201 .
O13 H10W 0.8200 .
O14 H11W 0.8201 .
O14 H12W 0.8210 .
O15 H13W 0.8458 .
O15 H14W 0.8830 .
