##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section E. It conforms to the requirements of Notes      #
# for Authors for Section E, and has been peer reviewed under the auspices   #
# of the IUCr Commission on Journals.                                        #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.1.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
# cif/home.html                                                              #
#                                                                            #
#            Copyright International Union of Crystallography                #
#                                                                            #
##############################################################################
                                             
data_global
_audit_creation_method     'SHELXL97'
_journal_date_recd_electronic     2007-06-11
_journal_date_accepted     2007-07-05
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2007
_journal_volume     63
_journal_issue      8
_journal_page_first     m2124
_journal_page_last     m2125
_journal_paper_category     QM
_journal_coeditor_code     HJ3046
_publ_contact_author_name     'Ng, Seik Weng'
_publ_contact_author_address
;
      Department of Chemistry
      University of Malaya
      50603 Kuala Lumpur
      Malaysia
;
_publ_contact_author_email     seikweng@um.edu.my
_publ_contact_author_fax     603-7967-6778
_publ_contact_author_phone     603-7967-6778
_publ_section_title
;
Poly[[(μ₄-iminiodiacetato)bis(μ₃-iminodiacetato)lanthanum(III)nickel(II)]
monohydrate]
;
loop_
    _publ_author_name
    _publ_author_address
    'Hu, Xiang-Yang'
;
Department of Chemistry
College of Chemistry and Chemical Engineering
Xiamen University
Xiamen 361005
People's Republic of China
;
    'Ren, Yan-Ping'
;
Department of Chemistry
College of Chemistry and Chemical Engineering
Xiamen University
Xiamen 361005
People's Republic of China
;
    'Ng, Seik Weng'
;
Department of Chemistry
University of Malaya
50603 Kuala Lumpur
Malaysia
;
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
Poly[[(μ₄-iminiodiacetato)bis(μ₃-iminodiacetato)lanthanum(III)nickel(II)]
monohydrate]
;
_chemical_name_common     ?
_chemical_formula_moiety     'C12 H16 La N3 Ni O12, H2 O'
_chemical_formula_sum     'C12 H18 La N3 Ni O13'
_chemical_formula_iupac     '[La Ni (C4 H5 N O4)2 (C4 H6 N O4)], H2 O'
_chemical_formula_weight     609.91
_chemical_melting_point     ?
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'C 2/c'
_symmetry_space_group_name_Hall     '-C 2yc'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, y, -z+1/2'
    'x+1/2, y+1/2, z'
    '-x+1/2, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x, -y, z-1/2'
    '-x+1/2, -y+1/2, -z'
    'x+1/2, -y+1/2, z-1/2'
_cell_length_a     9.7390(4)
_cell_length_b     23.8590(10)
_cell_length_c     8.5312(4)
_cell_angle_alpha     90.00
_cell_angle_beta     114.7320(10)
_cell_angle_gamma     90.00
_cell_volume     1800.50(10)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     6635
_cell_measurement_theta_min     2.5
_cell_measurement_theta_max     28.3
_cell_measurement_temperature     173(2)
_exptl_crystal_description     Column
_exptl_crystal_colour     Blue
_exptl_crystal_size_max     0.29
_exptl_crystal_size_mid     0.12
_exptl_crystal_size_min     0.12
_exptl_crystal_density_diffrn     2.250
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1200
_exptl_absorpt_coefficient_mu     3.466
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Sheldrick, 1996)'
_exptl_absorpt_correction_T_min     0.531
_exptl_absorpt_correction_T_max     0.681
_diffrn_ambient_temperature     173(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Bruker APEX area-detector diffractometer'
_diffrn_measurement_method     'φ and ω scans'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     7464
_diffrn_reflns_av_R_equivalents     0.020
_diffrn_reflns_av_sigmaI/netI     0.018
_diffrn_reflns_theta_min     1.7
_diffrn_reflns_theta_max     27.5
_diffrn_reflns_theta_full     27.5
_diffrn_measured_fraction_theta_max     0.99
_diffrn_measured_fraction_theta_full     0.99
_diffrn_reflns_limit_h_min     -12
_diffrn_reflns_limit_h_max     12
_diffrn_reflns_limit_k_min     -30
_diffrn_reflns_limit_k_max     30
_diffrn_reflns_limit_l_min     -11
_diffrn_reflns_limit_l_max     11
_diffrn_standards_number     0
_diffrn_standards_interval_count     0
_diffrn_standards_interval_time     0
_diffrn_standards_decay_%     0
_reflns_number_total     2049
_reflns_number_gt     2046
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.024
_refine_ls_R_factor_gt     0.024
_refine_ls_wR_factor_gt     0.062
_refine_ls_wR_factor_ref     0.062
_refine_ls_goodness_of_fit_ref     1.25
_refine_ls_restrained_S_all     1.26
_refine_ls_number_reflns     2049
_refine_ls_number_parameters     142
_refine_ls_number_restraints     6
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0250P)²+7.2608P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.001
_refine_ls_shift/su_mean     '<0.001'
_refine_diff_density_max     1.07
_refine_diff_density_min     -0.59
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
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'
    'La' 'La' -0.2871 2.4523
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'SMART (Bruker, 2002)'
_computing_cell_refinement     'SAINT (Bruker, 2002)'
_computing_data_reduction     SAINT
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'X-Seed (Barbour, 2001)'
_computing_publication_material     'publCIF (Westrip, 2007)'
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_disorder_assembly
    _atom_site_disorder_group
    La La1 0.5000 0.506465(9) 0.7500 0.01011(8) Uani d S 1 . .
    Ni Ni1 0.5000 0.66141(2) 0.7500 0.01438(12) Uani d S 1 . .
    O O1 0.3730(3) 0.58240(9) 1.0855(3) 0.0192(5) Uani d . 1 . .
    O O2 0.4288(2) 0.59806(9) 0.8602(3) 0.0160(4) Uani d . 1 . .
    O O3 0.2951(3) 0.66506(9) 0.5435(3) 0.0201(5) Uani d . 1 . .
    O O4 0.0546(3) 0.68604(11) 0.4774(4) 0.0313(6) Uani d . 1 . .
    O O5 0.6443(2) 0.47668(9) 0.5902(3) 0.0148(4) Uani d . 1 . .
    O O6 0.7921(2) 0.45955(9) 0.4593(3) 0.0175(4) Uani d . 1 . .
    O O1w 0.958(3) 0.4153(7) 0.255(4) 0.175(8) Uani d PU 0.50 A -1
    H H1w1 0.9572 0.4361 0.3381 0.262 Uiso d P 0.50 B -1
    H H1w2 1.0410 0.4162 0.2436 0.262 Uiso d P 0.50 C -1
    N N1 0.3913(3) 0.71032(10) 0.8677(3) 0.0166(5) Uani d . 1 . .
    H H1n 0.4419 0.7416 0.9068 0.020 Uiso calc R 1 . .
    N N2 1.0000 0.40180(15) 0.7500 0.0144(7) Uani d S 1 . .
    H H2n1 0.9617 0.3800 0.6587 0.017 Uiso calc PR 0.50 . .
    H H2n2 1.0383 0.3800 0.8413 0.017 Uiso calc PR 0.50 . .
    C C1 0.3964(3) 0.61346(12) 0.9834(4) 0.0151(5) Uani d . 1 . .
    C C2 0.3938(4) 0.67636(13) 1.0123(4) 0.0224(7) Uani d . 1 . .
    H H2A 0.3035 0.6855 1.0327 0.027 Uiso calc R 1 . .
    H H2B 0.4842 0.6866 1.1176 0.027 Uiso calc R 1 . .
    C C3 0.2385(4) 0.72313(14) 0.7375(4) 0.0217(6) Uani d . 1 . .
    H H3A 0.2335 0.7633 0.7064 0.026 Uiso calc R 1 . .
    H H3B 0.1652 0.7167 0.7883 0.026 Uiso calc R 1 . .
    C C4 0.1924(4) 0.68802(13) 0.5741(4) 0.0200(6) Uani d . 1 . .
    C C5 0.7663(3) 0.45831(12) 0.5895(4) 0.0137(5) Uani d . 1 . .
    C C6 0.8756(3) 0.43440(13) 0.7608(4) 0.0169(6) Uani d . 1 . .
    H H6A 0.9192 0.4656 0.8434 0.020 Uiso calc R 1 . .
    H H6B 0.8191 0.4100 0.8070 0.020 Uiso calc R 1 . .
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    La1 O1 5_667 2.558(2) yes
    La1 O1 6_565 2.558(2) yes
    La1 O2 . 2.585(2) yes
    La1 O2 2_656 2.585(2) yes
    La1 O5 . 2.438(2) yes
    La1 O5 2_656 2.438(2) yes
    La1 O5 5_666 2.673(2) yes
    La1 O5 6_566 2.673(2) yes
    La1 O6 5_666 2.773(2) yes
    La1 O6 6_566 2.773(2) yes
    Ni1 O2 . 2.048(2) yes
    Ni1 O2 2_656 2.048(2) ?
    Ni1 O3 . 2.038(2) yes
    Ni1 O3 2_656 2.038(2) ?
    Ni1 N1 . 2.093(3) yes
    Ni1 N1 2_656 2.093(3) ?
    O1 C1 . 1.235(4) ?
    O1 La1 5_667 2.558(2) ?
    O2 C1 . 1.272(4) ?
    O3 C4 . 1.260(4) ?
    O4 C4 . 1.248(4) ?
    O5 C5 . 1.269(3) ?
    O5 La1 5_666 2.673(2) ?
    O6 C5 . 1.238(4) ?
    O6 La1 5_666 2.773(2) ?
    O1w H1w1 . 0.87 ?
    O1w H1w2 . 0.856 ?
    N1 C2 . 1.468(4) ?
    N1 C3 . 1.469(4) ?
    N1 H1n . 0.8800 ?
    N2 C6 . 1.475(3) ?
    N2 C6 2_756 1.475(3) ?
    N2 H2n1 . 0.8800 ?
    N2 H2n2 . 0.8800 ?
    C1 C2 . 1.523(4) ?
    C2 H2A . 0.9900 ?
    C2 H2B . 0.9900 ?
    C3 C4 . 1.524(4) ?
    C3 H3A . 0.9900 ?
    C3 H3B . 0.9900 ?
    C5 C6 . 1.514(4) ?
    C6 H6A . 0.9900 ?
    C6 H6B . 0.9900 ?
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
    _geom_angle_publ_flag
    O5 La1 O5 2_656 . 146.10(10) ?
    O5 La1 O1 2_656 6_565 78.79(7) ?
    O5 La1 O1 . 6_565 73.20(7) ?
    O5 La1 O1 2_656 5_667 73.20(7) ?
    O5 La1 O1 . 5_667 78.79(7) ?
    O1 La1 O1 6_565 5_667 68.03(11) ?
    O5 La1 O2 2_656 . 74.83(7) ?
    O5 La1 O2 . . 138.99(7) ?
    O1 La1 O2 6_565 . 139.33(7) ?
    O1 La1 O2 5_667 . 130.01(7) ?
    O5 La1 O2 2_656 2_656 138.99(7) ?
    O5 La1 O2 . 2_656 74.83(7) ?
    O1 La1 O2 6_565 2_656 130.01(7) ?
    O1 La1 O2 5_667 2_656 139.33(7) ?
    O2 La1 O2 . 2_656 64.59(9) ?
    O5 La1 O5 2_656 5_666 119.13(8) ?
    O5 La1 O5 . 5_666 66.48(8) ?
    O1 La1 O5 6_565 5_666 67.37(7) ?
    O1 La1 O5 5_667 5_666 129.37(7) ?
    O2 La1 O5 . 5_666 99.69(6) ?
    O2 La1 O5 2_656 5_666 65.00(7) ?
    O5 La1 O5 2_656 6_566 66.48(8) ?
    O5 La1 O5 . 6_566 119.13(8) ?
    O1 La1 O5 6_565 6_566 129.37(7) ?
    O1 La1 O5 5_667 6_566 67.37(7) ?
    O2 La1 O5 . 6_566 65.00(7) ?
    O2 La1 O5 2_656 6_566 99.69(7) ?
    O5 La1 O5 5_666 6_566 162.69(9) ?
    O5 La1 O6 2_656 6_566 113.67(6) ?
    O5 La1 O6 . 6_566 76.65(7) ?
    O1 La1 O6 6_565 6_566 136.56(7) ?
    O1 La1 O6 5_667 6_566 76.04(7) ?
    O2 La1 O6 . 6_566 82.97(7) ?
    O2 La1 O6 2_656 6_566 68.16(7) ?
    O5 La1 O6 5_666 6_566 125.93(6) ?
    O5 La1 O6 6_566 6_566 47.57(6) ?
    O5 La1 O6 2_656 5_666 76.65(7) ?
    O5 La1 O6 . 5_666 113.67(6) ?
    O1 La1 O6 6_565 5_666 76.04(7) ?
    O1 La1 O6 5_667 5_666 136.56(7) ?
    O2 La1 O6 . 5_666 68.16(7) ?
    O2 La1 O6 2_656 5_666 82.97(7) ?
    O5 La1 O6 5_666 5_666 47.57(6) ?
    O5 La1 O6 6_566 5_666 125.93(6) ?
    O6 La1 O6 6_566 5_666 145.99(9) ?
    O3 Ni1 O3 . 2_656 175.11(13) ?
    O3 Ni1 O2 . 2_656 91.83(9) ?
    O3 Ni1 O2 2_656 2_656 91.78(9) ?
    O3 Ni1 O2 . . 91.78(9) ?
    O3 Ni1 O2 2_656 . 91.83(9) ?
    O2 Ni1 O2 2_656 . 84.85(12) ?
    O3 Ni1 N1 . . 83.21(10) ?
    O3 Ni1 N1 2_656 . 94.06(10) ?
    O2 Ni1 N1 2_656 . 165.47(10) ?
    O2 Ni1 N1 . . 81.68(9) ?
    O3 Ni1 N1 . 2_656 94.06(10) ?
    O3 Ni1 N1 2_656 2_656 83.21(10) ?
    O2 Ni1 N1 2_656 2_656 81.68(9) ?
    O2 Ni1 N1 . 2_656 165.47(9) ?
    N1 Ni1 N1 . 2_656 112.22(14) ?
    C1 O1 La1 . 5_667 134.0(2) ?
    C1 O2 Ni1 . . 114.52(19) ?
    C1 O2 La1 . . 137.87(19) ?
    Ni1 O2 La1 . . 105.28(8) ?
    C4 O3 Ni1 . . 114.5(2) ?
    C5 O5 La1 . . 149.69(19) ?
    C5 O5 La1 . 5_666 96.62(17) ?
    La1 O5 La1 . 5_666 113.52(8) ?
    C5 O6 La1 . 5_666 92.63(17) ?
    H1w1 O1w H1w2 . . 114 ?
    C2 N1 C3 . . 113.9(3) ?
    C2 N1 Ni1 . . 105.16(18) ?
    C3 N1 Ni1 . . 108.01(19) ?
    C2 N1 H1n . . 109.9 ?
    C3 N1 H1n . . 109.9 ?
    Ni1 N1 H1n . . 109.9 ?
    C6 N2 C6 . 2_756 116.3(3) ?
    C6 N2 H2n1 . . 108.2 ?
    C6 N2 H2n1 2_756 . 108.2 ?
    C6 N2 H2n2 . . 108.2 ?
    C6 N2 H2n2 2_756 . 108.2 ?
    H2n1 N2 H2n2 . . 107.4 ?
    O1 C1 O2 . . 126.3(3) ?
    O1 C1 C2 . . 117.2(3) ?
    O2 C1 C2 . . 116.4(3) ?
    N1 C2 C1 . . 113.8(3) ?
    N1 C2 H2A . . 108.8 ?
    C1 C2 H2A . . 108.8 ?
    N1 C2 H2B . . 108.8 ?
    C1 C2 H2B . . 108.8 ?
    H2A C2 H2B . . 107.7 ?
    N1 C3 C4 . . 113.3(3) ?
    N1 C3 H3A . . 108.9 ?
    C4 C3 H3A . . 108.9 ?
    N1 C3 H3B . . 108.9 ?
    C4 C3 H3B . . 108.9 ?
    H3A C3 H3B . . 107.7 ?
    O4 C4 O3 . . 125.0(3) ?
    O4 C4 C3 . . 116.7(3) ?
    O3 C4 C3 . . 118.2(3) ?
    O6 C5 O5 . . 122.5(3) ?
    O6 C5 C6 . . 123.4(3) ?
    O5 C5 C6 . . 114.1(2) ?
    N2 C6 C5 . . 113.8(2) ?
    N2 C6 H6A . . 108.8 ?
    C5 C6 H6A . . 108.8 ?
    N2 C6 H6B . . 108.8 ?
    C5 C6 H6B . . 108.8 ?
    H6A C6 H6B . . 107.7 ?
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_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    O3 Ni1 O2 C1 . . . . -102.5(2) ?
    O3 Ni1 O2 C1 2_656 . . . 74.2(2) ?
    O2 Ni1 O2 C1 2_656 . . . 165.8(2) ?
    N1 Ni1 O2 C1 . . . . -19.6(2) ?
    N1 Ni1 O2 C1 2_656 . . . 143.8(3) ?
    O3 Ni1 O2 La1 . . . . 91.68(9) ?
    O3 Ni1 O2 La1 2_656 . . . -91.62(9) ?
    O2 Ni1 O2 La1 2_656 . . . 0.0 ?
    N1 Ni1 O2 La1 . . . . 174.55(10) ?
    N1 Ni1 O2 La1 2_656 . . . -22.0(4) ?
    O5 La1 O2 C1 2_656 . . . 25.4(3) ?
    O5 La1 O2 C1 . . . . -151.7(3) ?
    O1 La1 O2 C1 6_565 . . . 76.8(3) ?
    O1 La1 O2 C1 5_667 . . . -26.4(3) ?
    O2 La1 O2 C1 2_656 . . . -160.6(3) ?
    O5 La1 O2 C1 5_666 . . . 143.2(3) ?
    O5 La1 O2 C1 6_566 . . . -45.3(3) ?
    O6 La1 O2 C1 6_566 . . . -91.5(3) ?
    O6 La1 O2 C1 5_666 . . . 106.9(3) ?
    O5 La1 O2 Ni1 2_656 . . . -173.97(10) ?
    O5 La1 O2 Ni1 . . . . 8.89(15) ?
    O1 La1 O2 Ni1 6_565 . . . -122.63(10) ?
    O1 La1 O2 Ni1 5_667 . . . 134.23(9) ?
    O2 La1 O2 Ni1 2_656 . . . 0.0 ?
    O5 La1 O2 Ni1 5_666 . . . -56.24(9) ?
    O5 La1 O2 Ni1 6_566 . . . 115.28(10) ?
    O6 La1 O2 Ni1 6_566 . . . 69.12(9) ?
    O6 La1 O2 Ni1 5_666 . . . -92.54(9) ?
    O2 Ni1 O3 C4 2_656 . . . 159.8(2) ?
    O2 Ni1 O3 C4 . . . . 74.9(2) ?
    N1 Ni1 O3 C4 . . . . -6.5(2) ?
    N1 Ni1 O3 C4 2_656 . . . -118.5(2) ?
    O5 La1 O5 C5 2_656 . . . -78.8(4) ?
    O1 La1 O5 C5 6_565 . . . -114.4(4) ?
    O1 La1 O5 C5 5_667 . . . -44.2(4) ?
    O2 La1 O5 C5 . . . . 96.2(4) ?
    O2 La1 O5 C5 2_656 . . . 104.6(4) ?
    O5 La1 O5 C5 5_666 . . . 173.5(4) ?
    O5 La1 O5 C5 6_566 . . . 11.8(4) ?
    O6 La1 O5 C5 6_566 . . . 33.9(4) ?
    O6 La1 O5 C5 5_666 . . . 179.6(4) ?
    C5 La1 O5 C5 6_566 . . . 25.2(4) ?
    C5 La1 O5 C5 5_666 . . . 174.8(3) ?
    O5 La1 O5 La1 2_656 . . 5_666 107.71(8) ?
    O1 La1 O5 La1 6_565 . . 5_666 72.12(9) ?
    O1 La1 O5 La1 5_667 . . 5_666 142.32(10) ?
    O2 La1 O5 La1 . . . 5_666 -77.24(12) ?
    O2 La1 O5 La1 2_656 . . 5_666 -68.93(8) ?
    O5 La1 O5 La1 5_666 . . 5_666 0.0 ?
    O5 La1 O5 La1 6_566 . . 5_666 -161.70(9) ?
    O6 La1 O5 La1 6_566 . . 5_666 -139.55(9) ?
    O6 La1 O5 La1 5_666 . . 5_666 6.16(11) ?
    O3 Ni1 N1 C2 . . . . 117.8(2) ?
    O3 Ni1 N1 C2 2_656 . . . -66.3(2) ?
    O2 Ni1 N1 C2 2_656 . . . 47.2(5) ?
    O2 Ni1 N1 C2 . . . . 25.0(2) ?
    N1 Ni1 N1 C2 2_656 . . . -150.6(2) ?
    O3 Ni1 N1 C3 . . . . -4.2(2) ?
    O3 Ni1 N1 C3 2_656 . . . 171.7(2) ?
    O2 Ni1 N1 C3 2_656 . . . -74.9(4) ?
    O2 Ni1 N1 C3 . . . . -97.0(2) ?
    N1 Ni1 N1 C3 2_656 . . . 87.4(2) ?
    La1 O1 C1 O2 5_667 . . . 42.4(5) ?
    La1 O1 C1 C2 5_667 . . . -134.4(3) ?
    Ni1 O2 C1 O1 . . . . -168.5(2) ?
    La1 O2 C1 O1 . . . . -9.1(5) ?
    Ni1 O2 C1 C2 . . . . 8.3(3) ?
    La1 O2 C1 C2 . . . . 167.7(2) ?
    C3 N1 C2 C1 . . . . 89.9(3) ?
    Ni1 N1 C2 C1 . . . . -28.2(3) ?
    O1 C1 C2 N1 . . . . -168.1(3) ?
    O2 C1 C2 N1 . . . . 14.7(4) ?
    C2 N1 C3 C4 . . . . -103.8(3) ?
    Ni1 N1 C3 C4 . . . . 12.7(3) ?
    Ni1 O3 C4 O4 . . . . -166.8(3) ?
    Ni1 O3 C4 C3 . . . . 16.0(4) ?
    N1 C3 C4 O4 . . . . 162.7(3) ?
    N1 C3 C4 O3 . . . . -19.9(4) ?
    La1 O6 C5 O5 5_666 . . . -8.2(3) ?
    La1 O6 C5 C6 5_666 . . . 171.1(3) ?
    La1 O5 C5 O6 . . . . -165.4(3) ?
    La1 O5 C5 O6 5_666 . . . 8.6(3) ?
    La1 O5 C5 C6 . . . . 15.2(5) ?
    La1 O5 C5 C6 5_666 . . . -170.8(2) ?
    C6 N2 C6 C5 2_756 . . . 77.8(2) ?
    O6 C5 C6 N2 . . . . -12.6(4) ?
    O5 C5 C6 N2 . . . . 166.8(3) ?
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
    _geom_hbond_publ_flag
    N1 H1n O4 8_566 0.88 2.00 2.877(4) 176 no
    N2 H2n1 O4 5_666 0.88 1.92 2.752(4) 156 no
    N2 H2n2 O4 6_666 0.88 1.92 2.752(4) 156 no
    O1w H1w1 O6 . 0.87 2.31 3.01(2) 138 no
