#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/2/24/12/2241256.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2241256
loop_
_publ_author_name
'Morales-Tapia, Alfredo A.'
'Colorado-Peralta, Raúl'
'Duarte-Hernández, Angélica M.'
'Flores-Parra, Angelina'
'Rivera, José María'
_publ_section_title
;
 Crystal structure of
 catena-poly[[[triaqua(4-cyanobenzoato-κO)nickel(II)]-μ-4,4'-bipyridine-κ²N:N']
 4-cyanobenzoate]
;
_journal_coeditor_code           XU5875
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m197
_journal_page_last               m198
_journal_paper_doi               10.1107/S2056989015018344
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac
'[Ni (C8 H4 N O2) (C10 H8 N2) (H2 O)3] (C8 H4 N O2)'
_chemical_formula_moiety         'C18 H18 N3 Ni O5 +, C8 H4 N O2 -'
_chemical_formula_sum            'C26 H22 N4 Ni O7'
_chemical_formula_weight         561.19
_chemical_melting_point          350
_chemical_name_common            'Nickel(II) Polymer'
_chemical_name_systematic
'catena-Poly[[[triaqua(4-cyanobenzoato-κO)nickel(II)]-μ-4,4'-bipyridine-κ²N:N'] 4-cyanobenzoate]'
_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_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 110.32(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.176(5)
_cell_length_b                   21.373(9)
_cell_length_c                   17.032(9)
_cell_measurement_reflns_used    10938
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.91
_cell_volume                     2450(2)
_computing_cell_refinement
;
SCALEPACK (Otwinowski & Minor, 1997)
;
_computing_data_collection
;
COLLECT (Bruker, 2004)
;
_computing_data_reduction
;
DENZO and SCALEPACK (Otwinowski & Minor, 1997)
;
_computing_molecular_graphics
;
Mercury (Macrae et al.,  2006)
;
_computing_publication_material
;
WinGX (Farrugia, 2012), enCIFer (Allen et al.,  2004) and
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1425
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19002
_diffrn_reflns_theta_full        27.58
_diffrn_reflns_theta_max         27.58
_diffrn_reflns_theta_min         3.18
_exptl_absorpt_coefficient_mu    0.847
_exptl_absorpt_correction_T_max  0.969
_exptl_absorpt_correction_T_min  0.872
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(North et al.,  1968)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.382
_refine_diff_density_min         -0.377
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         5632
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.966
_refine_ls_R_factor_all          0.2005
_refine_ls_R_factor_gt           0.0623
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
calc w=1/[σ²(Fo²)+(0.0333P)²+0.0000P] where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0952
_refine_ls_wR_factor_ref         0.1258
_reflns_number_gt                2419
_reflns_number_total             5632
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            xu5875sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2241256
_cod_database_fobs_code          2241256
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_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
C C1 0.8802(7) 0.3998(2) -0.0400(3) 0.0443(13) Uani d . 1 1
C C9 0.7907(7) 0.42600(19) 0.0174(3) 0.0360(11) Uani d . 1 1
C C10 0.8269(7) 0.48622(18) 0.1392(3) 0.0353(12) Uani d . 1 1
H H10 0.9042 0.5118 0.1824 0.042 Uiso calc R 1 1
C C12 0.5875(7) 0.73382(18) 0.1336(3) 0.0317(11) Uani d . 1 1
C C16 0.6335(7) 0.47103(18) 0.1338(3) 0.0318(11) Uani d . 1 1
C C17 0.5189(7) 0.43439(19) 0.0674(3) 0.0386(12) Uani d . 1 1
H H17 0.3888 0.4248 0.0623 0.046 Uiso calc R 1 1
C C20 0.4377(7) 0.68161(19) 0.2211(3) 0.0400(12) Uani d . 1 1
H H20 0.3264 0.6758 0.2363 0.048 Uiso calc R 1 1
C C21 0.4258(7) 0.72438(18) 0.1591(3) 0.0362(11) Uani d . 1 1
H H21 0.3094 0.747 0.1343 0.043 Uiso calc R 1 1
C C22 0.7544(7) 0.69861(19) 0.1740(3) 0.0393(12) Uani d . 1 1
H H22 0.8665 0.703 0.159 0.047 Uiso calc R 1 1
C C25 0.5952(7) 0.41170(19) 0.0083(3) 0.0407(12) Uani d . 1 1
H H25 0.5172 0.3875 -0.0365 0.049 Uiso calc R 1 1
C C26 0.4655(7) 0.63031(18) 0.4810(3) 0.0367(12) Uani d . 1 1
H H26 0.3831 0.5954 0.4691 0.044 Uiso calc R 1 1
C C28 0.7576(7) 0.65723(19) 0.2359(3) 0.0411(12) Uani d . 1 1
H H28 0.8733 0.6346 0.2621 0.049 Uiso calc R 1 1
C C30 0.5515(8) 0.49599(19) 0.1980(3) 0.0346(11) Uani d . 1 1
C C32 0.6965(8) 0.6908(2) 0.4545(3) 0.0463(14) Uani d . 1 1
H H32 0.779 0.6986 0.4239 0.056 Uiso calc R 1 1
C C35 0.9040(7) 0.46355(19) 0.0811(3) 0.0387(12) Uani d . 1 1
H H35 1.033 0.4738 0.0852 0.046 Uiso calc R 1 1
C C40 0.4596(7) 0.67016(18) 0.5451(3) 0.0369(12) Uani d . 1 1
H H40 0.3754 0.6615 0.5747 0.044 Uiso calc R 1 1
C C41 0.6984(8) 0.7328(2) 0.5164(3) 0.0472(14) Uani d . 1 1
H H41 0.7795 0.768 0.5261 0.057 Uiso calc R 1 1
C C42 0.5795(7) 0.77749(18) 0.0643(3) 0.0333(11) Uani d . 1 1
N N2 0.9595(7) 0.3780(2) -0.0811(3) 0.0675(14) Uani d . 1 1
N N3 0.5819(6) 0.63939(14) 0.4361(2) 0.0325(9) Uani d . 1 1
N N4 0.6007(6) 0.64792(14) 0.2606(2) 0.0309(9) Uani d . 1 1
O O1 0.9251(5) 0.58567(15) 0.40016(19) 0.0365(8) Uani d D 1 1
O O4 0.3679(6) 0.49516(16) 0.1789(2) 0.0592(10) Uani d . 1 1
O O5 0.6741(4) 0.51639(12) 0.26558(18) 0.0354(8) Uani d . 1 1
O O7 0.6401(5) 0.50203(15) 0.4306(2) 0.0378(8) Uani d D 1 1
O O8 0.3102(5) 0.55901(15) 0.2997(2) 0.0384(8) Uani d D 1 1
Ni Ni1 0.61430(9) 0.57627(2) 0.34785(3) 0.02972(18) Uani d . 1 1
C C13 0.9693(8) 0.3155(2) 0.1751(3) 0.0431(13) Uani d . 1 1
C C15 1.0418(7) 0.4313(2) 0.3870(3) 0.0391(12) Uani d . 1 1
C C19 1.1431(8) 0.3493(2) 0.2086(3) 0.0467(13) Uani d . 1 1
H H19 1.2423 0.3469 0.1853 0.056 Uiso calc R 1 1
C C23 1.0206(8) 0.3895(2) 0.3140(3) 0.0392(12) Uani d . 1 1
C C27 0.8511(8) 0.3536(2) 0.2800(3) 0.0495(14) Uani d . 1 1
H H27 0.7541 0.3541 0.3046 0.059 Uiso calc R 1 1
C C29 0.8237(8) 0.3171(2) 0.2105(3) 0.0530(14) Uani d . 1 1
H H29 0.708 0.2938 0.1876 0.064 Uiso calc R 1 1
C C31 0.9341(8) 0.2797(2) 0.0993(3) 0.0526(14) Uani d . 1 1
C C36 1.1666(7) 0.3871(2) 0.2782(3) 0.0431(12) Uani d . 1 1
H H36 1.2813 0.411 0.3007 0.052 Uiso calc R 1 1
N N1 0.9046(7) 0.2533(2) 0.0379(3) 0.0686(14) Uani d . 1 1
O O2 1.1613(5) 0.47669(14) 0.39992(19) 0.0476(9) Uani d . 1 1
O O3 0.9334(5) 0.41867(13) 0.42993(18) 0.0440(8) Uani d . 1 1
H H1A 0.963(6) 0.5900(19) 0.4528(7) 0.048(15) Uiso d D 1 1
H H1B 0.974(7) 0.5543(14) 0.385(3) 0.065(18) Uiso d D 1 1
H H7A 0.691(6) 0.5104(19) 0.4819(9) 0.048(15) Uiso d D 1 1
H H7B 0.716(9) 0.479(3) 0.416(5) 0.16(3) Uiso d D 1 1
H H8A 0.287(9) 0.536(2) 0.336(3) 0.10(2) Uiso d D 1 1
H H8B 0.303(10) 0.537(2) 0.258(2) 0.11(3) Uiso d D 1 1
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 0 '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 0.006 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
N2 C1 C9 . . 176.0(5)
C35 C9 C25 . . 121.1(4)
C35 C9 C1 . . 118.6(4)
C25 C9 C1 . . 120.3(4)
C35 C10 C16 . . 120.5(4)
C35 C10 H10 . . 119.7
C16 C10 H10 . . 119.7
C22 C12 C21 . . 116.1(4)
C22 C12 C42 . . 121.7(4)
C21 C12 C42 . . 122.2(4)
C17 C16 C10 . . 118.6(4)
C17 C16 C30 . . 121.4(4)
C10 C16 C30 . . 119.9(4)
C16 C17 C25 . . 121.1(4)
C16 C17 H17 . . 119.4
C25 C17 H17 . . 119.4
N4 C20 C21 . . 123.6(4)
N4 C20 H20 . . 118.2
C21 C20 H20 . . 118.2
C20 C21 C12 . . 120.1(4)
C20 C21 H21 . . 120
C12 C21 H21 . . 120
C28 C22 C12 . . 121.1(4)
C28 C22 H22 . . 119.5
C12 C22 H22 . . 119.5
C17 C25 C9 . . 118.5(4)
C17 C25 H25 . . 120.7
C9 C25 H25 . . 120.7
N3 C26 C40 . . 123.8(4)
N3 C26 H26 . . 118.1
C40 C26 H26 . . 118.1
N4 C28 C22 . . 122.9(4)
N4 C28 H28 . . 118.6
C22 C28 H28 . . 118.6
O4 C30 O5 . . 125.8(4)
O4 C30 C16 . . 116.8(4)
O5 C30 C16 . . 117.4(4)
N3 C32 C41 . . 123.6(4)
N3 C32 H32 . . 118.2
C41 C32 H32 . . 118.2
C9 C35 C10 . . 120.0(4)
C9 C35 H35 . . 120
C10 C35 H35 . . 120
C42 C40 C26 4_576 . 119.6(4)
C42 C40 H40 4_576 . 120.2
C26 C40 H40 . . 120.2
C32 C41 C42 . 4_576 120.0(4)
C32 C41 H41 . . 120
C42 C41 H41 4_576 . 120
C40 C42 C41 4_575 4_575 116.7(4)
C40 C42 C12 4_575 . 123.0(4)
C41 C42 C12 4_575 . 120.2(4)
C26 N3 C32 . . 116.2(4)
C26 N3 Ni1 . . 124.6(3)
C32 N3 Ni1 . . 118.9(3)
C20 N4 C28 . . 116.3(4)
C20 N4 Ni1 . . 124.2(3)
C28 N4 Ni1 . . 119.2(3)
Ni1 O1 H1A . . 111(3)
Ni1 O1 H1B . . 107(4)
H1A O1 H1B . . 114(4)
C30 O5 Ni1 . . 126.5(3)
Ni1 O7 H7A . . 116(3)
Ni1 O7 H7B . . 99(5)
H7A O7 H7B . . 110(6)
Ni1 O8 H8A . . 105(4)
Ni1 O8 H8B . . 100(5)
H8A O8 H8B . . 108(5)
O5 Ni1 O8 . . 93.42(12)
O5 Ni1 O7 . . 89.81(12)
O8 Ni1 O7 . . 88.07(13)
O5 Ni1 N3 . . 174.58(14)
O8 Ni1 N3 . . 91.99(14)
O7 Ni1 N3 . . 90.62(13)
O5 Ni1 O1 . . 84.62(12)
O8 Ni1 O1 . . 175.05(13)
O7 Ni1 O1 . . 87.38(13)
N3 Ni1 O1 . . 90.01(14)
O5 Ni1 N4 . . 86.63(11)
O8 Ni1 N4 . . 93.74(14)
O7 Ni1 N4 . . 176.10(14)
N3 Ni1 N4 . . 92.78(12)
O1 Ni1 N4 . . 90.69(13)
C29 C13 C19 . . 121.3(4)
C29 C13 C31 . . 118.7(5)
C19 C13 C31 . . 119.9(5)
O2 C15 O3 . . 125.4(4)
O2 C15 C23 . . 118.1(4)
O3 C15 C23 . . 116.5(4)
C13 C19 C36 . . 118.6(4)
C13 C19 H19 . . 120.7
C36 C19 H19 . . 120.7
C27 C23 C36 . . 119.0(4)
C27 C23 C15 . . 120.0(4)
C36 C23 C15 . . 120.9(4)
C29 C27 C23 . . 121.2(5)
C29 C27 H27 . . 119.4
C23 C27 H27 . . 119.4
C27 C29 C13 . . 119.2(5)
C27 C29 H29 . . 120.4
C13 C29 H29 . . 120.4
N1 C31 C13 . . 177.6(6)
C23 C36 C19 . . 120.6(5)
C23 C36 H36 . . 119.7
C19 C36 H36 . . 119.7
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
C1 N2 . 1.144(5)
C1 C9 . 1.455(6)
C9 C35 . 1.367(6)
C9 C25 . 1.391(6)
C10 C35 . 1.379(5)
C10 C16 . 1.397(6)
C10 H10 . 0.93
C12 C22 . 1.379(6)
C12 C21 . 1.388(5)
C12 C42 . 1.490(5)
C16 C17 . 1.387(6)
C16 C30 . 1.507(6)
C17 C25 . 1.390(5)
C17 H17 . 0.93
C20 N4 . 1.339(5)
C20 C21 . 1.376(5)
C20 H20 . 0.93
C21 H21 . 0.93
C22 C28 . 1.370(5)
C22 H22 . 0.93
C25 H25 . 0.93
C26 N3 . 1.329(5)
C26 C40 . 1.397(5)
C26 H26 . 0.93
C28 N4 . 1.346(5)
C28 H28 . 0.93
C30 O4 . 1.243(5)
C30 O5 . 1.259(5)
C32 N3 . 1.343(5)
C32 C41 . 1.382(6)
C32 H32 . 0.93
C35 H35 . 0.93
C40 C42 4_576 1.379(6)
C40 H40 . 0.93
C41 C42 4_576 1.388(6)
C41 H41 . 0.93
C42 C40 4_575 1.379(5)
C42 C41 4_575 1.388(6)
N3 Ni1 . 2.092(3)
N4 Ni1 . 2.113(3)
O1 Ni1 . 2.104(3)
O1 H1A . 0.846(10)
O1 H1B . 0.840(10)
O5 Ni1 . 2.050(3)
O7 Ni1 . 2.088(3)
O7 H7A . 0.840(10)
O7 H7B . 0.838(10)
O8 Ni1 . 2.080(3)
O8 H8A . 0.842(10)
O8 H8B . 0.839(10)
C13 C29 . 1.376(6)
C13 C19 . 1.381(6)
C13 C31 . 1.445(7)
C15 O2 . 1.262(5)
C15 O3 . 1.267(5)
C15 C23 . 1.496(6)
C19 C36 . 1.396(6)
C19 H19 . 0.93
C23 C27 . 1.384(6)
C23 C36 . 1.384(6)
C27 C29 . 1.373(6)
C27 H27 . 0.93
C29 H29 . 0.93
C31 N1 . 1.141(6)
C36 H36 . 0.93
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O1 H1A O3 3_766 0.847(13) 1.883(12) 2.715(5) 167(4)
O1 H1B O2 . 0.84(4) 2.09(4) 2.882(5) 156(4)
O7 H7A O2 3_766 0.841(18) 1.941(17) 2.777(5) 172(4)
O7 H7B O3 . 0.83(7) 1.97(7) 2.761(5) 157(8)
O8 H8A O2 1_455 0.85(5) 2.07(5) 2.901(5) 165(6)
O8 H8B O4 . 0.84(4) 1.81(5) 2.619(5) 162(7)
C32 H32 N1 2_755 0.93 2.43 3.121(8) 131
C35 H35 O4 1_655 0.93 2.42 3.234(7) 146
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_4
_geom_torsion
N2 C1 C9 C35 . 52(8)
N2 C1 C9 C25 . -127(8)
C35 C10 C16 C17 . -2.0(6)
C35 C10 C16 C30 . 179.8(4)
C10 C16 C17 C25 . 1.6(6)
C30 C16 C17 C25 . 179.8(4)
N4 C20 C21 C12 . 0.9(7)
C22 C12 C21 C20 . -0.3(6)
C42 C12 C21 C20 . 177.3(4)
C21 C12 C22 C28 . -0.4(6)
C42 C12 C22 C28 . -178.0(4)
C16 C17 C25 C9 . 0.6(7)
C35 C9 C25 C17 . -2.6(7)
C1 C9 C25 C17 . 176.0(4)
C12 C22 C28 N4 . 0.6(7)
C17 C16 C30 O4 . -16.5(6)
C10 C16 C30 O4 . 161.7(4)
C17 C16 C30 O5 . 164.3(4)
C10 C16 C30 O5 . -17.6(6)
C25 C9 C35 C10 . 2.2(7)
C1 C9 C35 C10 . -176.4(4)
C16 C10 C35 C9 . 0.1(6)
N3 C26 C40 C42 4_576 0.2(7)
N3 C32 C41 C42 4_576 0.9(8)
C22 C12 C42 C40 4_575 -153.1(4)
C21 C12 C42 C40 4_575 29.4(6)
C22 C12 C42 C41 4_575 25.7(6)
C21 C12 C42 C41 4_575 -151.8(4)
C40 C26 N3 C32 . -0.9(7)
C40 C26 N3 Ni1 . 173.8(3)
C41 C32 N3 C26 . 0.4(7)
C41 C32 N3 Ni1 . -174.6(4)
C21 C20 N4 C28 . -0.7(6)
C21 C20 N4 Ni1 . -174.2(3)
C22 C28 N4 C20 . 0.0(6)
C22 C28 N4 Ni1 . 173.8(3)
O4 C30 O5 Ni1 . -19.4(6)
C16 C30 O5 Ni1 . 159.8(3)
C30 O5 Ni1 O8 . 18.3(3)
C30 O5 Ni1 O7 . 106.3(3)
C30 O5 Ni1 N3 . -159.1(12)
C30 O5 Ni1 O1 . -166.3(3)
C30 O5 Ni1 N4 . -75.3(3)
C26 N3 Ni1 O5 . -139.7(12)
C32 N3 Ni1 O5 . 34.9(14)
C26 N3 Ni1 O8 . 42.9(4)
C32 N3 Ni1 O8 . -142.5(4)
C26 N3 Ni1 O7 . -45.1(4)
C32 N3 Ni1 O7 . 129.4(4)
C26 N3 Ni1 O1 . -132.5(4)
C32 N3 Ni1 O1 . 42.0(4)
C26 N3 Ni1 N4 . 136.8(4)
C32 N3 Ni1 N4 . -48.6(4)
C20 N4 Ni1 O5 . 117.3(3)
C28 N4 Ni1 O5 . -55.9(3)
C20 N4 Ni1 O8 . 24.1(3)
C28 N4 Ni1 O8 . -149.1(3)
C20 N4 Ni1 O7 . 142(2)
C28 N4 Ni1 O7 . -32(2)
C20 N4 Ni1 N3 . -68.1(4)
C28 N4 Ni1 N3 . 118.7(3)
C20 N4 Ni1 O1 . -158.1(3)
C28 N4 Ni1 O1 . 28.7(3)
C29 C13 C19 C36 . -2.0(7)
C31 C13 C19 C36 . 175.3(4)
O2 C15 C23 C27 . -158.1(4)
O3 C15 C23 C27 . 20.4(6)
O2 C15 C23 C36 . 20.3(6)
O3 C15 C23 C36 . -161.2(4)
C36 C23 C27 C29 . -1.7(7)
C15 C23 C27 C29 . 176.8(4)
C23 C27 C29 C13 . 1.2(8)
C19 C13 C29 C27 . 0.6(7)
C31 C13 C29 C27 . -176.7(5)
C29 C13 C31 N1 . 100(14)
C19 C13 C31 N1 . -77(14)
C27 C23 C36 C19 . 0.3(7)
C15 C23 C36 C19 . -178.2(4)
C13 C19 C36 C23 . 1.5(7)
