#------------------------------------------------------------------------------
#$Date: 2017-07-11 14:10:40 +0200 (mar 11 de jul de 2017) $
#$Revision: 198633 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/49/7214979.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_7214979
loop_
_publ_author_name
'Qin, Ling'
'Hu, Jin-Song'
'Zhang, Ming-Dao'
'Li, Yi-Zhi'
'Zheng, He-Gen'
_publ_section_title
;
 Construction of a series of metal--organic frameworks with a neutral
 tetradentate ligand and rigid carboxylate co-ligands
;
_journal_issue                   23
_journal_name_full               CrystEngComm
_journal_page_first              8274
_journal_paper_doi               10.1039/c2ce26236c
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C40 H30 N4 Ni O7'
_chemical_formula_sum            'C40 H30 N4 Ni O7'
_chemical_formula_weight         737.39
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 94.684(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.0498(12)
_cell_length_b                   20.9140(17)
_cell_length_c                   11.6127(9)
_cell_measurement_reflns_used    10813
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.298
_cell_measurement_theta_min      2.394
_cell_volume                     3400.9(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0922
_diffrn_reflns_av_sigmaI/netI    0.0684
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            18800
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    0.630
_exptl_absorpt_correction_T_max  0.8739
_exptl_absorpt_correction_T_min  0.8434
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.975
_refine_diff_density_min         -0.951
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         5990
_refine_ls_number_restraints     918
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0547
_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)+(0.0928P)²+2.3577P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1612
_refine_ls_wR_factor_ref         0.1677
_reflns_number_gt                4870
_reflns_number_total             5990
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26236c.txt
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/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 

The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'constra' was replaced with the
value 'constr' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_database_code               7214979
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -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
C1 C 0.6196(3) 0.09422(18) 0.7572(3) 0.0331(8) Uani 1 1 d U
H1 H 0.5953 0.1261 0.8024 0.040 Uiso 1 1 calc R
C2 C 0.7039(3) 0.10584(19) 0.7086(3) 0.0360(8) Uani 1 1 d U
H2 H 0.7349 0.1449 0.7204 0.043 Uiso 1 1 calc R
C3 C 0.7425(3) 0.0590(2) 0.6418(3) 0.0346(8) Uani 1 1 d U
C4 C 0.6936(3) 0.00160(19) 0.6297(3) 0.0354(8) Uani 1 1 d U
H4 H 0.7179 -0.0316 0.5876 0.043 Uiso 1 1 calc R
C5 C 0.6088(3) -0.00627(19) 0.6803(3) 0.0328(8) Uani 1 1 d U
H5 H 0.5767 -0.0450 0.6705 0.039 Uiso 1 1 calc R
C6 C 0.8325(3) 0.0716(2) 0.5847(3) 0.0361(7) Uani 1 1 d U
C7 C 0.8982(3) 0.1151(2) 0.6330(4) 0.0423(8) Uani 1 1 d U
H7 H 0.8874 0.1340 0.7032 0.051 Uiso 1 1 calc R
C8 C 0.9803(3) 0.1318(2) 0.5798(4) 0.0455(8) Uani 1 1 d U
C9 C 0.9979(3) 0.1006(2) 0.4784(4) 0.0425(8) Uani 1 1 d U
H9 H 1.0532 0.1095 0.4426 0.051 Uiso 1 1 calc R
C10 C 0.9330(3) 0.0564(2) 0.4304(3) 0.0380(8) Uani 1 1 d U
C11 C 0.8490(3) 0.0413(2) 0.4809(3) 0.0377(8) Uani 1 1 d U
H11 H 0.8056 0.0120 0.4467 0.045 Uiso 1 1 calc R
C12 C 1.0447(3) 0.1819(2) 0.6351(4) 0.0508(9) Uani 1 1 d U
C13 C 1.0111(4) 0.2262(3) 0.7085(5) 0.0651(11) Uani 1 1 d U
H13 H 0.9472 0.2252 0.7241 0.078 Uiso 1 1 calc R
C14 C 1.0702(4) 0.2719(3) 0.7593(6) 0.0764(13) Uani 1 1 d U
H14 H 1.0449 0.2996 0.8116 0.092 Uiso 1 1 calc R
C15 C 1.1903(5) 0.2378(4) 0.6692(6) 0.0906(14) Uani 1 1 d U
H15 H 1.2538 0.2408 0.6528 0.109 Uiso 1 1 calc R
C16 C 1.1370(4) 0.1884(3) 0.6152(6) 0.0760(12) Uani 1 1 d U
H16 H 1.1651 0.1604 0.5659 0.091 Uiso 1 1 calc R
C17 C 0.9634(3) 0.05570(19) 0.2312(3) 0.0362(8) Uani 1 1 d U
C18 C 0.8948(3) 0.09846(19) 0.1877(3) 0.0379(8) Uani 1 1 d U
H18 H 0.8415 0.1066 0.2279 0.045 Uiso 1 1 calc R
C19 C 0.9060(3) 0.12939(19) 0.0833(3) 0.0374(8) Uani 1 1 d U
C20 C 0.9862(3) 0.11440(19) 0.0245(3) 0.0367(7) Uani 1 1 d U
H20 H 0.9936 0.1343 -0.0458 0.044 Uiso 1 1 calc R
C21 C 1.0547(3) 0.07107(19) 0.0669(3) 0.0346(7) Uani 1 1 d U
C22 C 1.0423(3) 0.04146(19) 0.1737(3) 0.0370(8) Uani 1 1 d U
H22 H 1.0874 0.0124 0.2050 0.044 Uiso 1 1 calc R
C23 C 1.1404(3) 0.05697(19) 0.0042(3) 0.0338(8) Uani 1 1 d U
C24 C 1.2202(3) 0.0262(2) 0.0549(4) 0.0416(9) Uani 1 1 d U
H24 H 1.2201 0.0121 0.1308 0.050 Uiso 1 1 calc R
C25 C 1.2994(3) 0.0160(2) -0.0042(3) 0.0392(9) Uani 1 1 d U
H25 H 1.3508 -0.0060 0.0327 0.047 Uiso 1 1 calc R
C26 C 1.2290(3) 0.0641(2) -0.1634(4) 0.0432(9) Uani 1 1 d U
H26 H 1.2306 0.0767 -0.2400 0.052 Uiso 1 1 calc R
C27 C 1.1469(3) 0.0754(2) -0.1098(4) 0.0449(9) Uani 1 1 d U
H27 H 1.0954 0.0955 -0.1501 0.054 Uiso 1 1 calc R
C28 C 0.8362(3) 0.1780(2) 0.0360(4) 0.0398(8) Uani 1 1 d U
C29 C 0.8631(3) 0.2280(2) -0.0316(4) 0.0460(9) Uani 1 1 d U
H29 H 0.9259 0.2306 -0.0512 0.055 Uiso 1 1 calc R
C30 C 0.7987(3) 0.2739(2) -0.0703(4) 0.0522(10) Uani 1 1 d U
H30 H 0.8195 0.3063 -0.1170 0.063 Uiso 1 1 calc R
C31 C 0.6824(3) 0.2278(2) 0.0193(5) 0.0605(11) Uani 1 1 d U
H31 H 0.6196 0.2274 0.0390 0.073 Uiso 1 1 calc R
C32 C 0.7420(3) 0.1783(2) 0.0605(4) 0.0532(10) Uani 1 1 d U
H32 H 0.7182 0.1456 0.1043 0.064 Uiso 1 1 calc R
C33 C 0.4122(3) 0.14318(16) 0.6390(3) 0.0293(7) Uani 1 1 d U
C34 C 0.4312(3) 0.21333(16) 0.6197(3) 0.0285(7) Uani 1 1 d U
C35 C 0.4721(3) 0.25089(17) 0.7096(3) 0.0341(8) Uani 1 1 d U
H35 H 0.4859 0.2328 0.7822 0.041 Uiso 1 1 calc R
C36 C 0.4082(3) 0.24117(17) 0.5129(3) 0.0318(7) Uani 1 1 d U
H36 H 0.3797 0.2167 0.4527 0.038 Uiso 1 1 calc R
C37 C 0.4274(3) 0.30565(16) 0.4951(3) 0.0306(7) Uani 1 1 d U
H37 H 0.4109 0.3242 0.4235 0.037 Uiso 1 1 calc R
C38 C 0.4709(3) 0.34210(15) 0.5839(3) 0.0251(7) Uani 1 1 d U
C39 C 0.4924(3) 0.31442(17) 0.6924(3) 0.0338(8) Uani 1 1 d U
H39 H 0.5204 0.3389 0.7529 0.041 Uiso 1 1 calc R
C40 C 0.5036(2) 0.40943(15) 0.5614(3) 0.0234(7) Uani 1 1 d U
N1 N 0.5706(2) 0.03970(13) 0.7430(3) 0.0280(7) Uani 1 1 d .
N2 N 1.1610(4) 0.2795(3) 0.7393(6) 0.109(2) Uani 1 1 d .
N3 N 1.3060(2) 0.03625(13) -0.1124(3) 0.0284(7) Uani 1 1 d .
N4 N 0.7086(3) 0.2747(2) -0.0451(4) 0.0598(11) Uani 1 1 d .
Ni1 Ni 0.43572(3) 0.033169(18) 0.81105(3) 0.02068(17) Uani 1 1 d .
O1 O 0.9520(2) 0.02177(14) 0.3326(2) 0.0448(8) Uani 1 1 d .
O2 O 0.40900(18) 0.12478(10) 0.74186(19) 0.0279(5) Uani 1 1 d .
O3 O 0.4036(3) 0.10757(12) 0.5514(2) 0.0491(8) Uani 1 1 d .
O4 O 0.5351(2) 0.44066(11) 0.6489(2) 0.0315(6) Uani 1 1 d .
O5 O 0.50257(18) 0.42786(11) 0.4592(2) 0.0289(6) Uani 1 1 d .
O6 O 0.36827(18) -0.00139(11) 0.6589(2) 0.0294(6) Uani 1 1 d .
H6A H 0.3573 0.0331 0.6049 0.044 Uiso 1 1 d R
H6B H 0.3583 -0.0466 0.6658 0.044 Uiso 1 1 d R
O1W O 0.4186(2) 0.88639(13) 0.5613(2) 0.0486(8) Uani 1 1 d .
H1WA H 0.4329 0.8470 0.5688 0.058 Uiso 1 1 d R
H1WB H 0.4685 0.9078 0.5502 0.073 Uiso 1 1 d R
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
N1 C1 C2 123.6(3) . .
N1 C1 H1 118.2 . .
C2 C1 H1 118.2 . .
C1 C2 C3 119.6(4) . .
C1 C2 H2 120.2 . .
C3 C2 H2 120.2 . .
C4 C3 C2 117.2(3) . .
C4 C3 C6 122.4(3) . .
C2 C3 C6 120.4(4) . .
C5 C4 C3 119.9(3) . .
C5 C4 H4 120.1 . .
C3 C4 H4 120.1 . .
N1 C5 C4 122.8(4) . .
N1 C5 H5 118.6 . .
C4 C5 H5 118.6 . .
C7 C6 C11 119.7(4) . .
C7 C6 C3 119.7(3) . .
C11 C6 C3 120.5(4) . .
C6 C7 C8 122.2(4) . .
C6 C7 H7 118.9 . .
C8 C7 H7 118.9 . .
C9 C8 C7 118.0(4) . .
C9 C8 C12 123.4(4) . .
C7 C8 C12 118.6(4) . .
C10 C9 C8 120.0(4) . .
C10 C9 H9 120.0 . .
C8 C9 H9 120.0 . .
C9 C10 O1 120.9(3) . .
C9 C10 C11 122.2(4) . .
O1 C10 C11 116.7(4) . .
C10 C11 C6 117.7(4) . .
C10 C11 H11 121.1 . .
C6 C11 H11 121.1 . .
C16 C12 C13 115.2(5) . .
C16 C12 C8 123.8(5) . .
C13 C12 C8 120.9(4) . .
C12 C13 C14 120.8(5) . .
C12 C13 H13 119.6 . .
C14 C13 H13 119.6 . .
N2 C14 C13 124.6(6) . .
N2 C14 H14 117.7 . .
C13 C14 H14 117.7 . .
N2 C15 C16 126.9(6) . .
N2 C15 H15 116.5 . .
C16 C15 H15 116.5 . .
C12 C16 C15 119.3(6) . .
C12 C16 H16 120.4 . .
C15 C16 H16 120.4 . .
C22 C17 C18 122.1(3) . .
C22 C17 O1 116.9(3) . .
C18 C17 O1 120.9(3) . .
C17 C18 C19 119.6(3) . .
C17 C18 H18 120.2 . .
C19 C18 H18 120.2 . .
C18 C19 C20 118.2(4) . .
C18 C19 C28 121.4(3) . .
C20 C19 C28 120.4(3) . .
C21 C20 C19 122.5(3) . .
C21 C20 H20 118.8 . .
C19 C20 H20 118.8 . .
C20 C21 C22 117.9(3) . .
C20 C21 C23 121.6(3) . .
C22 C21 C23 120.5(3) . .
C17 C22 C21 119.7(4) . .
C17 C22 H22 120.2 . .
C21 C22 H22 120.2 . .
C24 C23 C27 114.9(3) . .
C24 C23 C21 123.1(3) . .
C27 C23 C21 122.0(4) . .
C25 C24 C23 121.6(4) . .
C25 C24 H24 119.2 . .
C23 C24 H24 119.2 . .
N3 C25 C24 122.8(4) . .
N3 C25 H25 118.6 . .
C24 C25 H25 118.6 . .
N3 C26 C27 123.9(4) . .
N3 C26 H26 118.1 . .
C27 C26 H26 118.1 . .
C26 C27 C23 120.4(4) . .
C26 C27 H27 119.8 . .
C23 C27 H27 119.8 . .
C32 C28 C29 115.3(4) . .
C32 C28 C19 123.0(4) . .
C29 C28 C19 121.7(4) . .
C30 C29 C28 120.9(4) . .
C30 C29 H29 119.5 . .
C28 C29 H29 119.5 . .
N4 C30 C29 123.7(4) . .
N4 C30 H30 118.2 . .
C29 C30 H30 118.2 . .
N4 C31 C32 124.6(4) . .
N4 C31 H31 117.7 . .
C32 C31 H31 117.7 . .
C28 C32 C31 119.6(4) . .
C28 C32 H32 120.2 . .
C31 C32 H32 120.2 . .
O3 C33 O2 125.3(3) . .
O3 C33 C34 117.4(3) . .
O2 C33 C34 117.3(3) . .
C36 C34 C35 119.1(3) . .
C36 C34 C33 120.7(3) . .
C35 C34 C33 120.2(3) . .
C39 C35 C34 120.9(3) . .
C39 C35 H35 119.6 . .
C34 C35 H35 119.6 . .
C34 C36 C37 120.4(3) . .
C34 C36 H36 119.8 . .
C37 C36 H36 119.8 . .
C38 C37 C36 120.1(3) . .
C38 C37 H37 119.9 . .
C36 C37 H37 119.9 . .
C37 C38 C39 119.6(3) . .
C37 C38 C40 120.4(3) . .
C39 C38 C40 119.8(3) . .
C35 C39 C38 119.9(3) . .
C35 C39 H39 120.0 . .
C38 C39 H39 120.0 . .
O5 C40 O4 125.8(3) . .
O5 C40 C38 118.3(3) . .
O4 C40 C38 115.8(3) . .
C1 N1 C5 117.0(3) . .
C1 N1 Ni1 118.5(2) . .
C5 N1 Ni1 124.4(3) . .
C15 N2 C14 113.1(6) . .
C26 N3 C25 116.3(3) . .
C26 N3 Ni1 122.1(2) . 1_654
C25 N3 Ni1 121.3(3) . 1_654
C31 N4 C30 115.9(4) . .
O4 Ni1 O5 96.67(10) 2_646 4_566
O4 Ni1 O6 86.11(10) 2_646 .
O5 Ni1 O6 177.14(9) 4_566 .
O4 Ni1 N3 95.67(11) 2_646 1_456
O5 Ni1 N3 89.22(11) 4_566 1_456
O6 Ni1 N3 91.12(11) . 1_456
O4 Ni1 O2 170.68(9) 2_646 .
O5 Ni1 O2 90.79(9) 4_566 .
O6 Ni1 O2 86.38(9) . .
N3 Ni1 O2 89.98(10) 1_456 .
O4 Ni1 N1 88.67(11) 2_646 .
O5 Ni1 N1 85.71(11) 4_566 .
O6 Ni1 N1 93.76(11) . .
N3 Ni1 N1 173.68(11) 1_456 .
O2 Ni1 N1 86.32(10) . .
C10 O1 C17 117.9(3) . .
C33 O2 Ni1 128.5(2) . .
C40 O4 Ni1 137.2(2) . 2_656
C40 O5 Ni1 152.4(2) . 4_565
Ni1 O6 H6A 109.5 . .
Ni1 O6 H6B 109.5 . .
H6A O6 H6B 141.1 . .
H1WA O1W H1WB 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.335(5) .
C1 C2 1.375(5) .
C1 H1 0.9300 .
C2 C3 1.386(5) .
C2 H2 0.9300 .
C3 C4 1.385(6) .
C3 C6 1.499(5) .
C4 C5 1.381(5) .
C4 H4 0.9300 .
C5 N1 1.344(5) .
C5 H5 0.9300 .
C6 C7 1.383(6) .
C6 C11 1.398(5) .
C7 C8 1.395(6) .
C7 H7 0.9300 .
C8 C9 1.385(6) .
C8 C12 1.495(7) .
C9 C10 1.383(6) .
C9 H9 0.9300 .
C10 O1 1.391(5) .
C10 C11 1.396(5) .
C11 H11 0.9300 .
C12 C16 1.342(7) .
C12 C13 1.369(7) .
C13 C14 1.369(8) .
C13 H13 0.9300 .
C14 N2 1.324(8) .
C14 H14 0.9300 .
C15 N2 1.284(8) .
C15 C16 1.394(9) .
C15 H15 0.9300 .
C16 H16 0.9300 .
C17 C22 1.373(5) .
C17 C18 1.379(6) .
C17 O1 1.396(4) .
C18 C19 1.394(5) .
C18 H18 0.9300 .
C19 C20 1.400(5) .
C19 C28 1.486(6) .
C20 C21 1.384(5) .
C20 H20 0.9300 .
C21 C22 1.409(5) .
C21 C23 1.486(5) .
C22 H22 0.9300 .
C23 C24 1.381(6) .
C23 C27 1.389(5) .
C24 C25 1.371(5) .
C24 H24 0.9300 .
C25 N3 1.336(5) .
C25 H25 0.9300 .
C26 N3 1.325(5) .
C26 C27 1.376(5) .
C26 H26 0.9300 .
C27 H27 0.9300 .
C28 C32 1.377(6) .
C28 C29 1.379(6) .
C29 C30 1.369(6) .
C29 H29 0.9300 .
C30 N4 1.324(6) .
C30 H30 0.9300 .
C31 N4 1.304(6) .
C31 C32 1.390(6) .
C31 H31 0.9300 .
C32 H32 0.9300 .
C33 O3 1.258(4) .
C33 O2 1.259(4) .
C33 C34 1.512(5) .
C34 C36 1.384(5) .
C34 C35 1.393(5) .
C35 C39 1.377(5) .
C35 H35 0.9300 .
C36 C37 1.394(5) .
C36 H36 0.9300 .
C37 C38 1.384(5) .
C37 H37 0.9300 .
C38 C39 1.397(5) .
C38 C40 1.511(4) .
C39 H39 0.9300 .
C40 O5 1.246(4) .
C40 O4 1.258(4) .
N1 Ni1 2.117(3) .
N3 Ni1 2.093(3) 1_654
Ni1 O4 2.024(2) 2_646
Ni1 O5 2.060(2) 4_566
Ni1 O6 2.066(2) .
Ni1 N3 2.093(3) 1_456
Ni1 O2 2.100(2) .
O4 Ni1 2.024(2) 2_656
O5 Ni1 2.060(2) 4_565
O6 H6A 0.9600 .
O6 H6B 0.9600 .
O1W H1WA 0.8501 .
O1W H1WB 0.8500 .
