#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:20:38 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180473 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/42/7214258.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_7214258
loop_
_publ_author_name
'Zhang, Xiutang'
'Fan, Liming'
'Zhang, Wei'
'Fan, Weiliu'
'Sun, Liming'
'Zhao, Xian'
_publ_section_title
;
 Syntheses, structures, and magnetic properties of five coordination
 polymers constructed from biphenyl-3,4′,5-tricarboxylic acid and
 (bis)imidazole linkers
;
_journal_issue                   15
_journal_name_full               CrystEngComm
_journal_page_first              3203
_journal_paper_doi               10.1039/c3ce42565g
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C78 H58 N16 Ni3 O14, C12 H10 N4, 4(H2 O)'
_chemical_formula_sum            'C90 H76 N20 Ni3 O18'
_chemical_formula_weight         1901.84
_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                102.084(2)
_cell_angle_beta                 97.561(2)
_cell_angle_gamma                116.001(2)
_cell_formula_units_Z            1
_cell_length_a                   13.4907(14)
_cell_length_b                   13.5050(14)
_cell_length_c                   13.7924(14)
_cell_measurement_reflns_used    4423
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.40
_cell_measurement_theta_min      2.42
_cell_volume                     2136.0(4)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0168
_diffrn_reflns_av_sigmaI/netI    0.0356
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11030
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.74
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.738
_exptl_absorpt_correction_T_max  0.8910
_exptl_absorpt_correction_T_min  0.8089
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.847
_refine_diff_density_min         -0.715
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     646
_refine_ls_number_reflns         7472
_refine_ls_number_restraints     146
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0464
_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)+(0.0800P)²+2.7102P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1283
_refine_ls_wR_factor_ref         0.1381
_reflns_number_gt                6106
_reflns_number_total             7472
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce42565g.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               7214258
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
Ni1 Ni 0.28079(2) 0.02117(2) 0.07508(2) 0.02053(8) Uani 1 1 d .
Ni2 Ni 1.0000 0.5000 0.5000 0.02025(10) Uani 1 2 d S
O1 O 0.82867(14) 0.36418(15) 0.47858(14) 0.0311(5) Uani 1 1 d .
O2 O 0.82169(15) 0.27292(17) 0.59713(15) 0.0406(5) Uani 1 1 d .
O3 O 0.29755(14) 0.01616(14) 0.22720(13) 0.0271(4) Uani 1 1 d .
O4 O 0.44774(15) 0.13220(15) 0.18552(13) 0.0315(5) Uani 1 1 d .
O5 O 0.14215(16) -0.0038(2) 0.84549(16) 0.0544(6) Uani 1 1 d .
O6 O 0.31346(15) 0.05570(15) 0.94540(13) 0.0309(4) Uani 1 1 d .
O7 O 0.10918(14) -0.09686(15) 0.00396(14) 0.0317(5) Uani 1 1 d .
H7A H 0.0612(3) -0.1048(6) 0.0354(3) 0.080 Uiso 1 1 d D
H7B H 0.1057(12) -0.072(2) -0.0441(8) 0.080 Uiso 1 1 d D
N1 N 0.96384(18) 0.44145(17) 0.33786(15) 0.0276(5) Uani 1 1 d .
N2 N 0.95865(19) 0.42913(17) 0.17511(15) 0.0288(5) Uani 1 1 d .
N3 N 0.93056(18) 0.61148(18) 0.49898(17) 0.0297(5) Uani 1 1 d .
N4 N 0.92314(18) 0.77245(18) 0.50719(19) 0.0346(6) Uani 1 1 d .
N5 N 0.23829(19) 0.15004(18) 0.11479(17) 0.0325(5) Uani 1 1 d .
N6 N 0.2299(2) 0.3103(2) 0.1214(2) 0.0445(6) Uani 1 1 d .
N7 N 0.32009(17) -0.11123(17) 0.03874(16) 0.0267(5) Uani 1 1 d .
N8 N 0.31992(18) -0.27478(18) 0.03636(18) 0.0323(5) Uani 1 1 d .
C1 C 0.7773(2) 0.2927(2) 0.52347(19) 0.0260(6) Uani 1 1 d .
C2 C 0.6482(2) 0.2234(2) 0.48698(19) 0.0249(6) Uani 1 1 d .
C3 C 0.5878(2) 0.1951(2) 0.38674(19) 0.0255(6) Uani 1 1 d .
H3 H 0.6260 0.2211 0.3383 0.031 Uiso 1 1 calc R
C4 C 0.4703(2) 0.1279(2) 0.35966(18) 0.0245(6) Uani 1 1 d .
C5 C 0.4131(2) 0.0930(2) 0.43306(19) 0.0282(6) Uani 1 1 d .
H5 H 0.3340 0.0487 0.4138 0.034 Uiso 1 1 calc R
C6 C 0.4709(2) 0.1226(2) 0.53435(19) 0.0267(6) Uani 1 1 d .
C7 C 0.5886(2) 0.1855(2) 0.55822(19) 0.0275(6) Uani 1 1 d .
H7 H 0.6296 0.2032 0.6248 0.033 Uiso 1 1 calc R
C8 C 0.4025(2) 0.0907(2) 0.25118(19) 0.0247(6) Uani 1 1 d .
C9 C 0.4106(2) 0.0924(2) 0.61515(19) 0.0291(6) Uani 1 1 d .
C10 C 0.3011(4) 0.0787(5) 0.6061(4) 0.0390(11) Uani 0.60 1 d PU
H10A H 0.2620 0.0834 0.5452 0.047 Uiso 0.60 1 d PR
C10A C 0.2924(7) 0.0276(8) 0.5956(6) 0.0419(16) Uani 0.40 1 d PU
H10B H 0.2474 -0.0036 0.5260 0.050 Uiso 0.40 1 d PR
C11 C 0.2489(4) 0.0592(5) 0.6857(4) 0.0397(12) Uani 0.60 1 d PU
H11A H 0.1741 0.0518 0.6795 0.048 Uiso 0.60 1 d PR
C11A C 0.2374(7) 0.0074(8) 0.6733(6) 0.0431(16) Uani 0.40 1 d PU
H11B H 0.1558 -0.0354 0.6583 0.052 Uiso 0.40 1 d PR
C12 C 0.3021(2) 0.0507(2) 0.77380(19) 0.0302(6) Uani 1 1 d .
C13 C 0.4157(4) 0.0663(4) 0.7817(4) 0.0235(10) Uani 0.60 1 d PU
H13A H 0.4570 0.0677 0.8446 0.028 Uiso 0.60 1 d PR
C13A C 0.4132(7) 0.0963(7) 0.7945(7) 0.0327(16) Uani 0.40 1 d PU
H13B H 0.4545 0.1327 0.8653 0.039 Uiso 0.40 1 d PR
C14 C 0.4668(4) 0.0855(4) 0.7028(4) 0.0233(10) Uani 0.60 1 d PU
H14A H 0.5435 0.0979 0.7107 0.028 Uiso 0.60 1 d PR
C14A C 0.4690(7) 0.1171(7) 0.7178(6) 0.0326(16) Uani 0.40 1 d PU
H14B H 0.5508 0.1572 0.7367 0.039 Uiso 0.40 1 d PR
C15 C 0.2467(2) 0.0325(2) 0.8613(2) 0.0297(6) Uani 1 1 d .
C16 C 0.1690(3) 0.1598(3) 0.1750(3) 0.0500(8) Uani 1 1 d .
H16 H 0.1310 0.1062 0.2078 0.060 Uiso 1 1 calc R
C17 C 0.1628(3) 0.2583(3) 0.1809(3) 0.0518(8) Uani 1 1 d .
H17 H 0.1216 0.2848 0.2175 0.062 Uiso 1 1 calc R
C18 C 0.2720(3) 0.2408(2) 0.0825(2) 0.0422(7) Uani 1 1 d .
H18 H 0.3193 0.2559 0.0381 0.051 Uiso 1 1 calc R
C19 C 0.2515(3) 0.4161(2) 0.1009(2) 0.0457(8) Uani 1 1 d .
C20 C 0.2533(3) 0.5046(2) 0.1735(2) 0.0437(8) Uani 1 1 d .
H20 H 0.2398 0.4956 0.2364 0.052 Uiso 1 1 calc R
C21 C 0.2753(3) 0.6070(2) 0.1525(2) 0.0420(8) Uani 1 1 d .
H21 H 0.2755 0.6666 0.2007 0.050 Uiso 1 1 calc R
C22 C 0.2685(3) 0.4281(3) 0.0078(3) 0.0616(10) Uani 1 1 d .
H22 H 0.2641 0.3668 -0.0417 0.074 Uiso 1 1 calc R
C23 C 0.3770(2) -0.1338(2) -0.0317(2) 0.0307(6) Uani 1 1 d .
H23 H 0.4097 -0.0872 -0.0718 0.037 Uiso 1 1 calc R
C24 C 0.3779(2) -0.2333(2) -0.0337(2) 0.0344(7) Uani 1 1 d .
H24 H 0.4111 -0.2674 -0.0743 0.041 Uiso 1 1 calc R
C25 C 0.2874(2) -0.1976(2) 0.0782(2) 0.0289(6) Uani 1 1 d .
H25 H 0.2471 -0.2046 0.1284 0.035 Uiso 1 1 calc R
C26 C 0.2969(2) -0.3796(2) 0.0597(2) 0.0390(7) Uani 1 1 d .
C27 C 0.2921(3) -0.4701(3) -0.0134(3) 0.0581(9) Uani 1 1 d .
H27 H 0.3047 -0.4621 -0.0767 0.070 Uiso 1 1 calc R
C28 C 0.8367(3) 0.6046(3) 0.5317(3) 0.0550(9) Uani 1 1 d .
H28 H 0.7844 0.5413 0.5475 0.066 Uiso 1 1 calc R
C29 C 0.8312(3) 0.7029(3) 0.5377(3) 0.0612(10) Uani 1 1 d .
H29 H 0.7762 0.7201 0.5583 0.073 Uiso 1 1 calc R
C30 C 0.9807(2) 0.7137(2) 0.4867(2) 0.0325(6) Uani 1 1 d .
H30 H 1.0482 0.7426 0.4662 0.039 Uiso 1 1 calc R
C31 C 0.9601(2) 0.8878(2) 0.5026(2) 0.0326(7) Uani 1 1 d .
C32 C 0.9468(2) 0.9657(2) 0.5749(2) 0.0369(7) Uani 1 1 d .
H32 H 0.9110 0.9425 0.6255 0.044 Uiso 1 1 calc R
C33 C 1.0134(2) 0.9220(2) 0.4279(2) 0.0375(7) Uani 1 1 d .
H33 H 1.0226 0.8695 0.3795 0.045 Uiso 1 1 calc R
C34 C 0.9098(2) 0.3269(2) 0.2800(2) 0.0361(7) Uani 1 1 d .
H34 H 0.8799 0.2647 0.3062 0.043 Uiso 1 1 calc R
C35 C 0.9065(2) 0.3178(2) 0.1806(2) 0.0356(7) Uani 1 1 d .
H35 H 0.8753 0.2500 0.1264 0.043 Uiso 1 1 calc R
C36 C 0.9918(2) 0.4996(2) 0.27253(19) 0.0300(6) Uani 1 1 d .
H36 H 1.0299 0.5798 0.2905 0.036 Uiso 1 1 calc R
C37 C 0.9792(2) 0.4649(2) 0.08580(19) 0.0293(6) Uani 1 1 d .
C38 C 0.9915(2) 0.5710(2) 0.0823(2) 0.0334(7) Uani 1 1 d .
H38 H 0.9857 0.6189 0.1378 0.040 Uiso 1 1 calc R
C39 C 0.9875(2) 0.3937(2) 0.0034(2) 0.0318(7) Uani 1 1 d .
H39 H 0.9790 0.3221 0.0055 0.038 Uiso 1 1 calc R
N9 N 0.5313(5) 0.5130(4) 0.3129(7) 0.1806(8) Uani 1 1 d U
N10 N 0.5533(5) 0.5683(5) 0.1682(8) 0.1938(10) Uani 1 1 d U
C40 C 0.5172(6) 0.4217(6) 0.2207(9) 0.1857(10) Uani 1 1 d U
H40 H 0.5008 0.3475 0.2214 0.223 Uiso 1 1 calc R
C41 C 0.5297(6) 0.4550(6) 0.1424(9) 0.1894(11) Uani 1 1 d U
H41 H 0.5240 0.4107 0.0784 0.227 Uiso 1 1 calc R
C42 C 0.5529(6) 0.6066(6) 0.2713(9) 0.1874(10) Uani 1 1 d U
H42 H 0.5646 0.6794 0.3058 0.225 Uiso 1 1 calc R
C43 C 0.5158(2) 0.50883(17) 0.4032(4) 0.1748(9) Uani 1 1 d DU
C44 C 0.5284(3) 0.4260(2) 0.44056(17) 0.1752(10) Uani 1 1 d DU
H44 H 0.5519 0.3784 0.4030 0.210 Uiso 1 1 calc R
C45 C 0.5056(4) 0.4144(4) 0.5341(2) 0.1758(12) Uani 1 1 d DU
H45 H 0.5050 0.3527 0.5545 0.211 Uiso 1 1 calc R
O1W O 0.04034(10) 0.13964(13) 0.87503(11) 0.0694(8) Uani 1 1 d D
H1WA H 0.07634(11) 0.10478(15) 0.8634(3) 0.080 Uiso 1 1 d D
H1WB H 0.0157(3) 0.1543(3) 0.8254(2) 0.080 Uiso 1 1 d D
O2W O 0.13234(13) 0.82992(9) 0.26267(13) 0.0531(6) Uani 1 1 d D
H2WA H 0.1537(4) 0.80364(14) 0.3045(2) 0.080 Uiso 1 1 d D
H2WB H 0.1771(4) 0.89704(16) 0.2679(3) 0.080 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'
Ni Ni 0.3393 1.1124 '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'
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
O6 Ni1 N5 92.91(9) 1_554 .
O6 Ni1 N7 89.07(9) 1_554 .
N5 Ni1 N7 177.87(9) . .
O6 Ni1 O7 92.98(7) 1_554 .
N5 Ni1 O7 89.80(8) . .
N7 Ni1 O7 89.32(8) . .
O6 Ni1 O3 163.39(7) 1_554 .
N5 Ni1 O3 88.70(8) . .
N7 Ni1 O3 89.61(8) . .
O7 Ni1 O3 103.56(7) . .
O6 Ni1 O4 102.22(7) 1_554 .
N5 Ni1 O4 89.53(8) . .
N7 Ni1 O4 90.80(8) . .
O7 Ni1 O4 164.80(7) . .
O3 Ni1 O4 61.24(6) . .
O6 Ni1 C8 132.53(8) 1_554 .
N5 Ni1 C8 89.13(9) . .
N7 Ni1 C8 90.10(8) . .
O7 Ni1 C8 134.48(8) . .
O3 Ni1 C8 30.91(7) . .
O4 Ni1 C8 30.32(7) . .
N3 Ni2 N3 180.000(1) 2_766 .
N3 Ni2 N1 86.40(9) 2_766 .
N3 Ni2 N1 93.60(9) . .
N3 Ni2 N1 93.60(9) 2_766 2_766
N3 Ni2 N1 86.40(9) . 2_766
N1 Ni2 N1 180.000(1) . 2_766
N3 Ni2 O1 87.12(8) 2_766 2_766
N3 Ni2 O1 92.88(8) . 2_766
N1 Ni2 O1 95.49(7) . 2_766
N1 Ni2 O1 84.51(7) 2_766 2_766
N3 Ni2 O1 92.88(8) 2_766 .
N3 Ni2 O1 87.12(8) . .
N1 Ni2 O1 84.51(7) . .
N1 Ni2 O1 95.49(7) 2_766 .
O1 Ni2 O1 180.00(10) 2_766 .
C1 O1 Ni2 137.37(17) . .
C8 O3 Ni1 91.07(15) . .
C8 O4 Ni1 87.25(13) . .
C15 O6 Ni1 130.40(17) . 1_556
Ni1 O7 H7A 120.4(3) . .
Ni1 O7 H7B 95.8(10) . .
H7A O7 H7B 117.3(15) . .
C36 N1 C34 105.2(2) . .
C36 N1 Ni2 130.11(16) . .
C34 N1 Ni2 124.49(18) . .
C36 N2 C35 106.4(2) . .
C36 N2 C37 126.2(2) . .
C35 N2 C37 127.3(2) . .
C30 N3 C28 105.2(2) . .
C30 N3 Ni2 126.00(19) . .
C28 N3 Ni2 127.5(2) . .
C30 N4 C29 106.5(2) . .
C30 N4 C31 124.1(2) . .
C29 N4 C31 129.3(3) . .
C18 N5 C16 105.1(3) . .
C18 N5 Ni1 125.3(2) . .
C16 N5 Ni1 129.6(2) . .
C18 N6 C17 106.9(3) . .
C18 N6 C19 125.3(3) . .
C17 N6 C19 127.8(3) . .
C25 N7 C23 105.7(2) . .
C25 N7 Ni1 124.04(19) . .
C23 N7 Ni1 130.13(19) . .
C25 N8 C24 106.8(2) . .
C25 N8 C26 126.3(3) . .
C24 N8 C26 126.9(2) . .
O2 C1 O1 126.4(2) . .
O2 C1 C2 115.6(2) . .
O1 C1 C2 118.0(2) . .
C3 C2 C7 119.0(2) . .
C3 C2 C1 123.5(2) . .
C7 C2 C1 117.5(2) . .
C4 C3 C2 119.4(2) . .
C4 C3 H3 120.3 . .
C2 C3 H3 120.3 . .
C3 C4 C5 120.2(2) . .
C3 C4 C8 121.0(2) . .
C5 C4 C8 118.8(2) . .
C4 C5 C6 121.6(2) . .
C4 C5 H5 119.2 . .
C6 C5 H5 119.2 . .
C7 C6 C5 116.9(2) . .
C7 C6 C9 120.8(2) . .
C5 C6 C9 122.3(2) . .
C6 C7 C2 122.8(2) . .
C6 C7 H7 118.6 . .
C2 C7 H7 118.6 . .
O4 C8 O3 120.4(2) . .
O4 C8 C4 121.0(2) . .
O3 C8 C4 118.5(2) . .
O4 C8 Ni1 62.43(12) . .
O3 C8 Ni1 58.02(12) . .
C4 C8 Ni1 176.56(18) . .
C14 C9 C10 120.0(4) . .
C14 C9 C6 119.6(3) . .
C10 C9 C6 120.3(3) . .
C11 C10 C9 119.8(4) . .
C12 C11 C10 121.7(5) . .
C11 C12 C15 121.7(3) . .
O5 C15 O6 125.9(3) . .
O5 C15 C12 119.1(2) . .
O6 C15 C12 115.0(2) . .
N5 C16 C17 110.9(3) . .
N5 C16 H16 124.6 . .
C17 C16 H16 124.6 . .
C16 C17 N6 105.2(3) . .
C16 C17 H17 127.4 . .
N6 C17 H17 127.4 . .
N5 C18 N6 111.8(3) . .
N5 C18 H18 124.1 . .
N6 C18 H18 124.1 . .
C22 C19 C20 120.3(3) . .
C22 C19 N6 119.1(3) . .
C20 C19 N6 120.5(3) . .
C19 C20 C21 119.6(3) . .
C19 C20 H20 120.2 . .
C21 C20 H20 120.2 . .
C26 C21 C20 119.9(3) 1_565 .
C26 C21 H21 120.1 1_565 .
C20 C21 H21 120.1 . .
C19 C22 C27 120.6(3) . 1_565
C19 C22 H22 119.7 . .
C27 C22 H22 119.7 1_565 .
C24 C23 N7 109.9(3) . .
C24 C23 H23 125.1 . .
N7 C23 H23 125.1 . .
C23 C24 N8 106.3(3) . .
C23 C24 H24 126.8 . .
N8 C24 H24 126.8 . .
N7 C25 N8 111.3(2) . .
N7 C25 H25 124.4 . .
N8 C25 H25 124.4 . .
C21 C26 C27 119.8(3) 1_545 .
C21 C26 N8 120.9(3) 1_545 .
C27 C26 N8 119.3(3) . .
C22 C27 C26 119.7(3) 1_545 .
C22 C27 H27 120.1 1_545 .
C26 C27 H27 120.2 . .
C29 C28 N3 110.1(3) . .
C29 C28 H28 125.0 . .
N3 C28 H28 125.0 . .
C28 C29 N4 106.1(3) . .
C28 C29 H29 127.0 . .
N4 C29 H29 126.9 . .
N3 C30 N4 112.1(2) . .
N3 C30 H30 124.0 . .
N4 C30 H30 123.9 . .
C33 C31 C32 120.2(3) . .
C33 C31 N4 119.4(3) . .
C32 C31 N4 120.4(3) . .
C33 C32 C31 119.9(3) 2_776 .
C33 C32 H32 120.0 2_776 .
C31 C32 H32 120.0 . .
C31 C33 C32 119.9(3) . 2_776
C31 C33 H33 120.1 . .
C32 C33 H33 120.1 2_776 .
C35 C34 N1 110.4(2) . .
C35 C34 H34 124.8 . .
N1 C34 H34 124.8 . .
C34 C35 N2 106.0(2) . .
C34 C35 H35 127.0 . .
N2 C35 H35 127.0 . .
N1 C36 N2 111.9(2) . .
N1 C36 H36 124.0 . .
N2 C36 H36 124.0 . .
C39 C37 C38 119.9(3) . .
C39 C37 N2 120.0(2) . .
C38 C37 N2 120.1(2) . .
C37 C38 C39 120.3(3) . 2_765
C37 C38 H38 119.9 . .
C39 C38 H38 119.9 2_765 .
C37 C39 C38 119.8(3) . 2_765
C37 C39 H39 120.1 . .
C38 C39 H39 120.1 2_765 .
C43 N9 C42 127.3(6) . .
C43 N9 C40 131.5(6) . .
C42 N9 C40 100.8(8) . .
C41 N10 C42 110.4(9) . .
C41 C40 N9 113.7(8) . .
C41 C40 H40 123.2 . .
N9 C40 H40 123.2 . .
C40 C41 N10 107.9(10) . .
C40 C41 H41 126.0 . .
N10 C41 H41 126.0 . .
N10 C42 N9 107.2(7) . .
N10 C42 H42 126.4 . .
N9 C42 H42 126.4 . .
N9 C43 C45 123.5(4) . 2_666
N9 C43 C44 118.3(4) . .
C45 C43 C44 118.0(4) 2_666 .
C45 C44 C43 119.9(4) . .
C45 C44 H44 120.1 . .
C43 C44 H44 120.1 . .
C43 C45 C44 121.6(4) 2_666 .
C43 C45 H45 119.2 2_666 .
C44 C45 H45 119.2 . .
H1WA O1W H1WB 114.6(2) . .
H2WA O2W H2WB 114.6(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O6 1.9968(18) 1_554
Ni1 N5 2.053(2) .
Ni1 N7 2.063(2) .
Ni1 O7 2.0917(16) .
Ni1 O3 2.0990(17) .
Ni1 O4 2.1957(17) .
Ni1 C8 2.474(2) .
Ni2 N3 2.094(2) 2_766
Ni2 N3 2.094(2) .
Ni2 N1 2.121(2) .
Ni2 N1 2.121(2) 2_766
Ni2 O1 2.1611(16) 2_766
Ni2 O1 2.1611(16) .
O1 C1 1.254(3) .
O2 C1 1.248(3) .
O3 C8 1.271(3) .
O4 C8 1.251(3) .
O5 C15 1.243(3) .
O6 C15 1.257(3) .
O6 Ni1 1.9968(18) 1_556
O7 H7A 0.807(5) .
O7 H7B 0.809(14) .
N1 C36 1.303(3) .
N1 C34 1.380(3) .
N2 C36 1.358(3) .
N2 C35 1.377(3) .
N2 C37 1.431(3) .
N3 C30 1.304(3) .
N3 C28 1.372(4) .
N4 C30 1.348(4) .
N4 C29 1.370(4) .
N4 C31 1.432(3) .
N5 C18 1.304(4) .
N5 C16 1.359(4) .
N6 C18 1.351(4) .
N6 C17 1.365(4) .
N6 C19 1.427(4) .
N7 C25 1.314(3) .
N7 C23 1.379(4) .
N8 C25 1.352(4) .
N8 C24 1.379(4) .
N8 C26 1.427(4) .
C1 C2 1.518(3) .
C2 C3 1.390(3) .
C2 C7 1.390(4) .
C3 C4 1.385(3) .
C3 H3 0.9300 .
C4 C5 1.389(4) .
C4 C8 1.500(3) .
C5 C6 1.388(4) .
C5 H5 0.9300 .
C6 C7 1.384(3) .
C6 C9 1.485(4) .
C7 H7 0.9300 .
C9 C14 1.383(6) .
C9 C10 1.392(6) .
C10 C11 1.390(8) .
C11 C12 1.380(6) .
C12 C13 1.438(6) .
C12 C15 1.509(4) .
C13 C14 1.373(7) .
C16 C17 1.356(5) .
C16 H16 0.9300 .
C17 H17 0.9300 .
C18 H18 0.9300 .
C19 C22 1.364(5) .
C19 C20 1.378(4) .
C20 C21 1.383(4) .
C20 H20 0.9300 .
C21 C26 1.380(5) 1_565
C21 H21 0.9300 .
C22 C27 1.374(5) 1_565
C22 H22 0.9300 .
C23 C24 1.344(4) .
C23 H23 0.9300 .
C24 H24 0.9300 .
C25 H25 0.9300 .
C26 C21 1.380(5) 1_545
C26 C27 1.383(4) .
C27 C22 1.374(5) 1_545
C27 H27 0.9300 .
C28 C29 1.349(5) .
C28 H28 0.9300 .
C29 H29 0.9300 .
C30 H30 0.9300 .
C31 C33 1.376(4) .
C31 C32 1.381(4) .
C32 C33 1.381(4) 2_776
C32 H32 0.9300 .
C33 C32 1.381(4) 2_776
C33 H33 0.9300 .
C34 C35 1.345(4) .
C34 H34 0.9300 .
C35 H35 0.9300 .
C36 H36 0.9300 .
C37 C39 1.378(4) .
C37 C38 1.381(4) .
C38 C39 1.383(4) 2_765
C38 H38 0.9300 .
C39 C38 1.383(4) 2_765
C39 H39 0.9300 .
N9 C43 1.298(10) .
N9 C42 1.427(11) .
N9 C40 1.499(11) .
N10 C41 1.372(9) .
N10 C42 1.410(13) .
C40 C41 1.257(14) .
C40 H40 0.9300 .
C41 H41 0.9300 .
C42 H42 0.9300 .
C43 C45 1.364(6) 2_666
C43 C44 1.3897(10) .
C44 C45 1.3895(10) .
C44 H44 0.9300 .
C45 C43 1.364(6) 2_666
C45 H45 0.9300 .
O1W H1WA 0.8201(10) .
O1W H1WB 0.8198(10) .
O2W H2WA 0.8200(10) .
O2W H2WB 0.8202(10) .
