#------------------------------------------------------------------------------
#$Date: 2018-09-26 06:29:44 +0300 (Wed, 26 Sep 2018) $
#$Revision: 211175 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/23/8102367.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_8102367
loop_
_publ_author_name
'Chongchen Wang'
_publ_section_title
;
 Crystal structure of
 poly[tetraaqua(2,2'-bipyridine-4,4'-dicarboxylato)-bis(2,2'-bipyridyl-4,4'-dicarboxylato)dilanthanum(III)
 dihydrate], La2(C12H6O4N2)3(H2O)4 · 2H2O
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              475
_journal_volume                  223
_journal_year                    2008
_chemical_formula_sum            'C36 H30 La2 N6 O18'
_chemical_formula_weight         1112.48
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.1852(18)
_cell_length_b                   21.949(2)
_cell_length_c                   12.1345(14)
_cell_measurement_reflns_used    4538
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.562
_cell_measurement_theta_min      2.603
_cell_volume                     3778.1(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0515
_diffrn_reflns_av_sigmaI/netI    0.0399
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            28266
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    2.322
_exptl_absorpt_correction_T_max  0.5425
_exptl_absorpt_correction_T_min  0.4723
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.956
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2184
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.856
_refine_diff_density_min         -1.150
_refine_diff_density_rms         0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         3424
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0317
_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)+(0.0358P)²+17.0518P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0864
_refine_ls_wR_factor_ref         0.0877
_reflns_number_gt                3242
_reflns_number_total             3424
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2449.cff
_cod_data_source_block           b
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        3778.0(8)
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               8102367
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
La1 La 0.164560(15) 0.388546(10) 1.035510(17) 0.01666(11) Uani 1 1 d . . .
N1 N 0.3426(2) 0.4225(2) 1.0809(3) 0.0311(9) Uani 1 1 d . A .
N2 N 0.2918(3) 0.4087(2) 0.8697(3) 0.0295(8) Uani 1 1 d . A .
N3 N 0.2991(5) 0.2500 0.5687(5) 0.0517(19) Uani 1 2 d S . .
N4 N 0.1641(6) 0.2742(4) 0.4106(7) 0.041(2) Uani 0.50 1 d P . .
O1 O 0.6922(2) 0.4370(2) 1.1162(3) 0.0494(11) Uani 1 1 d . . .
O2 O 0.6425(2) 0.43964(19) 1.2908(3) 0.0393(9) Uani 1 1 d . . .
O3 O 0.4814(2) 0.42045(17) 0.5162(2) 0.0331(8) Uani 1 1 d . . .
O4 O 0.5726(2) 0.3739(2) 0.6374(3) 0.0588(13) Uani 1 1 d . . .
O5 O 0.2515(5) 0.2968(3) 0.9714(5) 0.0276(14) Uani 0.50 1 d P . .
O6 O 0.1816(7) 0.2084(4) 0.9434(6) 0.0442(18) Uani 0.50 1 d P . .
O7 O 0.0626(6) 0.3080(4) 0.1431(6) 0.0291(17) Uani 0.50 1 d P . 1
O8 O 0.2066(5) 0.3213(3) 0.2074(5) 0.0290(14) Uani 0.50 1 d P . 1
O9 O 0.1575(2) 0.49684(16) 0.9662(3) 0.0335(8) Uani 1 1 d . A .
H9A H 0.2041 0.5168 0.9409 0.040 Uiso 1 1 d R . .
H9B H 0.1139 0.5219 0.9820 0.040 Uiso 1 1 d R . .
O10 O 0.2537(6) 0.3105(3) 1.1555(7) 0.0410(18) Uani 0.50 1 d P A 2
H10A H 0.2517 0.2719 1.1502 0.049 Uiso 0.50 1 d PR A 2
H10B H 0.2770 0.3195 1.2179 0.049 Uiso 0.50 1 d PR A 2
O11 O 0.0308(5) 0.3185(4) 1.1008(8) 0.038(2) Uani 0.50 1 d P A 2
H11A H 0.0375 0.2800 1.0998 0.045 Uiso 0.50 1 d PR A 2
H11B H -0.0274 0.3263 1.1100 0.045 Uiso 0.50 1 d PR A 2
O12 O 0.3339(4) 0.3298(3) 0.3679(5) 0.101(2) Uani 1 1 d . . .
H12A H 0.3065 0.3620 0.3901 0.121 Uiso 1 1 d R . .
H12B H 0.3148 0.3016 0.4104 0.121 Uiso 1 1 d R . .
C1 C 0.3646(3) 0.4337(3) 1.1852(4) 0.0466(15) Uani 1 1 d . . .
H1 H 0.3156 0.4387 1.2353 0.056 Uiso 1 1 calc R A .
C2 C 0.4558(3) 0.4381(3) 1.2237(4) 0.0363(12) Uani 1 1 d . A .
H2 H 0.4677 0.4449 1.2981 0.044 Uiso 1 1 calc R . .
C3 C 0.5284(3) 0.4324(2) 1.1504(3) 0.0228(9) Uani 1 1 d . . .
C4 C 0.5066(3) 0.4231(2) 1.0408(3) 0.0285(10) Uani 1 1 d . A .
H4 H 0.5546 0.4204 0.9887 0.034 Uiso 1 1 calc R . .
C5 C 0.4132(3) 0.4177(2) 1.0082(3) 0.0211(8) Uani 1 1 d . . .
C6 C 0.3852(3) 0.4097(2) 0.8912(3) 0.0257(9) Uani 1 1 d . A .
C7 C 0.4511(3) 0.4056(3) 0.8079(4) 0.0345(11) Uani 1 1 d . . .
H7 H 0.5150 0.4042 0.8250 0.041 Uiso 1 1 calc R A .
C8 C 0.4222(3) 0.4037(3) 0.6988(4) 0.0382(12) Uani 1 1 d . A .
C9 C 0.3267(3) 0.4049(3) 0.6762(4) 0.0422(14) Uani 1 1 d . . .
H9 H 0.3047 0.4048 0.6040 0.051 Uiso 1 1 calc R A .
C10 C 0.2648(3) 0.4064(3) 0.7644(4) 0.0372(12) Uani 1 1 d . A .
H10 H 0.2005 0.4056 0.7494 0.045 Uiso 1 1 calc R . .
C11 C 0.6299(3) 0.4367(2) 1.1873(4) 0.0312(11) Uani 1 1 d . A .
C12 C 0.4962(3) 0.3991(3) 0.6106(4) 0.0420(14) Uani 1 1 d . . .
C13 C 0.3650(6) 0.2500 0.6449(6) 0.060(3) Uani 1 2 d S . .
H13 H 0.4275 0.2500 0.6219 0.072 Uiso 1 2 calc SR . .
C14 C 0.3475(6) 0.2500 0.7571(7) 0.056(2) Uani 1 2 d S . .
H14 H 0.3967 0.2500 0.8077 0.068 Uiso 1 2 calc SR . .
C15 C 0.2548(5) 0.2500 0.7914(5) 0.0347(16) Uani 1 2 d S A .
C16 C 0.1844(5) 0.2500 0.7127(5) 0.0316(15) Uani 1 2 d S . .
H16 H 0.1214 0.2500 0.7336 0.038 Uiso 1 2 calc SR . .
C17 C 0.2088(5) 0.2500 0.6025(5) 0.0340(15) Uani 1 2 d S . .
C18 C 0.1385(5) 0.2500 0.5139(5) 0.0318(15) Uani 1 2 d S . .
C19 C 0.0459(5) 0.2500 0.5420(5) 0.047(2) Uani 1 2 d S . .
H19 H 0.0279 0.2500 0.6157 0.056 Uiso 1 2 calc SR . .
C20 C -0.0204(5) 0.2500 0.4607(6) 0.045(2) Uani 1 2 d S . .
H20 H -0.0838 0.2500 0.4800 0.054 Uiso 1 2 calc SR . .
C21 C 0.0040(6) 0.2500 0.3513(7) 0.057(2) Uani 1 2 d S . .
H21 H -0.0358 0.2346 0.2972 0.068 Uiso 0.50 1 d PR . .
C22 C 0.0932(6) 0.2795(4) 0.3291(7) 0.0281(19) Uani 0.50 1 d P . .
C23 C 0.2295(4) 0.2500 0.9124(5) 0.0281(14) Uani 1 2 d S . .
C24 C 0.1231(6) 0.3041(4) 0.2186(7) 0.0272(19) Uani 0.50 1 d P . 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 0.0000 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'
La La -0.2871 2.4523 '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
_geom_angle_publ_flag
O2 La1 O6 145.9(2) 6_558 7_565 ?
O2 La1 O5 135.68(17) 6_558 . ?
O6 La1 O5 24.8(2) 7_565 . ?
O2 La1 O4 136.83(12) 6_558 6_557 ?
O6 La1 O4 63.2(2) 7_565 6_557 ?
O5 La1 O4 83.79(18) . 6_557 ?
O2 La1 O9 81.26(12) 6_558 . ?
O6 La1 O9 132.81(19) 7_565 . ?
O5 La1 O9 132.71(16) . . ?
O4 La1 O9 79.62(15) 6_557 . ?
O2 La1 O11 85.0(2) 6_558 . ?
O6 La1 O11 71.9(3) 7_565 . ?
O5 La1 O11 88.7(2) . . ?
O4 La1 O11 78.2(2) 6_557 . ?
O9 La1 O11 129.62(19) . . ?
O2 La1 O10 83.0(2) 6_558 . ?
O6 La1 O10 68.1(3) 7_565 . ?
O5 La1 O10 52.8(2) . . ?
O4 La1 O10 130.3(2) 6_557 . ?
O9 La1 O10 146.44(17) . . ?
O11 La1 O10 77.9(2) . . ?
O2 La1 O8 66.15(19) 6_558 1_556 ?
O6 La1 O8 81.3(2) 7_565 1_556 ?
O5 La1 O8 71.4(2) . 1_556 ?
O4 La1 O8 135.72(19) 6_557 1_556 ?
O9 La1 O8 143.51(17) . 1_556 ?
O11 La1 O8 65.5(2) . 1_556 ?
O10 La1 O8 21.0(2) . 1_556 ?
O2 La1 O7 78.88(19) 6_558 1_556 ?
O6 La1 O7 72.1(3) 7_565 1_556 ?
O5 La1 O7 83.3(2) . 1_556 ?
O4 La1 O7 92.50(19) 6_557 1_556 ?
O9 La1 O7 141.0(2) . 1_556 ?
O11 La1 O7 15.89(17) . 1_556 ?
O10 La1 O7 62.8(3) . 1_556 ?
O8 La1 O7 49.6(2) 1_556 1_556 ?
O2 La1 N1 79.26(11) 6_558 . ?
O6 La1 N1 104.2(2) 7_565 . ?
O5 La1 N1 79.80(19) . . ?
O4 La1 N1 134.39(12) 6_557 . ?
O9 La1 N1 81.04(12) . . ?
O11 La1 N1 142.8(2) . . ?
O10 La1 N1 66.96(19) . . ?
O8 La1 N1 77.29(17) 1_556 . ?
O7 La1 N1 126.92(19) 1_556 . ?
O2 La1 N2 130.79(12) 6_558 . ?
O6 La1 N2 74.7(2) 7_565 . ?
O5 La1 N2 64.80(17) . . ?
O4 La1 N2 75.36(11) 6_557 . ?
O9 La1 N2 68.22(11) . . ?
O11 La1 N2 144.1(2) . . ?
O10 La1 N2 101.5(2) . . ?
O8 La1 N2 121.68(18) 1_556 . ?
O7 La1 N2 146.7(2) 1_556 . ?
N1 La1 N2 59.13(11) . . ?
O2 La1 O3 87.64(10) 6_558 6_557 ?
O6 La1 O3 102.2(2) 7_565 6_557 ?
O5 La1 O3 126.91(18) . 6_557 ?
O4 La1 O3 49.38(11) 6_557 6_557 ?
O9 La1 O3 69.41(11) . 6_557 ?
O11 La1 O3 61.8(2) . 6_557 ?
O10 La1 O3 139.2(2) . 6_557 ?
O8 La1 O3 122.46(17) 1_556 6_557 ?
O7 La1 O3 76.47(19) 1_556 6_557 ?
N1 La1 O3 149.21(13) . 6_557 ?
N2 La1 O3 114.32(10) . 6_557 ?
C1 N1 C5 117.8(4) . . ?
C1 N1 La1 117.9(3) . . ?
C5 N1 La1 123.1(3) . . ?
C10 N2 C6 117.9(4) . . ?
C10 N2 La1 120.5(3) . . ?
C6 N2 La1 120.4(3) . . ?
C13 N3 C17 117.6(6) . . ?
N4 N4 C18 67.9(4) 7_565 . ?
N4 N4 C22 94.7(5) 7_565 . ?
C18 N4 C22 118.0(7) . . ?
N4 N4 C22 50.1(4) 7_565 7_565 ?
C18 N4 C22 95.5(6) . 7_565 ?
C22 N4 C22 44.6(7) . 7_565 ?
C11 O2 La1 149.3(4) . 6_658 ?
C12 O3 La1 87.4(3) . 6_657 ?
C12 O4 La1 100.2(3) . 6_657 ?
O6 O5 C23 60.4(6) 7_565 . ?
O6 O5 La1 73.9(5) 7_565 . ?
C23 O5 La1 134.3(5) . . ?
O5 O6 C23 69.6(7) 7_565 . ?
O5 O6 La1 81.3(6) 7_565 7_565 ?
C23 O6 La1 150.7(7) . 7_565 ?
C24 O7 La1 91.8(6) . 1_554 ?
C24 O8 La1 92.4(5) . 1_554 ?
La1 O9 H9A 125.1 . . ?
La1 O9 H9B 124.2 . . ?
H9A O9 H9B 108.4 . . ?
La1 O10 H10A 127.1 . . ?
La1 O10 H10B 122.6 . . ?
H10A O10 H10B 108.2 . . ?
La1 O11 H11A 120.5 . . ?
La1 O11 H11B 129.6 . . ?
H11A O11 H11B 108.1 . . ?
H12A O12 H12B 105.5 . . ?
N1 C1 C2 123.9(4) . . ?
N1 C1 H1 118.0 . . ?
C2 C1 H1 118.0 . . ?
C3 C2 C1 118.6(4) . . ?
C3 C2 H2 120.7 . . ?
C1 C2 H2 120.7 . . ?
C2 C3 C4 118.2(4) . . ?
C2 C3 C11 121.2(4) . . ?
C4 C3 C11 120.5(4) . . ?
C3 C4 C5 120.1(4) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
N1 C5 C4 121.3(4) . . ?
N1 C5 C6 116.0(4) . . ?
C4 C5 C6 122.6(4) . . ?
N2 C6 C7 121.5(4) . . ?
N2 C6 C5 116.7(4) . . ?
C7 C6 C5 121.8(4) . . ?
C6 C7 C8 120.1(4) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C9 C8 C7 118.6(4) . . ?
C9 C8 C12 123.0(4) . . ?
C7 C8 C12 118.4(4) . . ?
C8 C9 C10 117.9(4) . . ?
C8 C9 H9 121.0 . . ?
C10 C9 H9 121.0 . . ?
N2 C10 C9 124.0(4) . . ?
N2 C10 H10 118.0 . . ?
C9 C10 H10 118.0 . . ?
O1 C11 O2 126.1(4) . . ?
O1 C11 C3 118.4(4) . . ?
O2 C11 C3 115.6(4) . . ?
O3 C12 O4 122.9(4) . . ?
O3 C12 C8 120.5(4) . . ?
O4 C12 C8 116.5(4) . . ?
O3 C12 La1 67.7(2) . 6_657 ?
O4 C12 La1 55.3(2) . 6_657 ?
C8 C12 La1 171.0(3) . 6_657 ?
N3 C13 C14 124.4(8) . . ?
N3 C13 H13 117.8 . . ?
C14 C13 H13 117.8 . . ?
C15 C14 C13 117.9(7) . . ?
C15 C14 H14 121.1 . . ?
C13 C14 H14 121.1 . . ?
C14 C15 C16 118.7(6) . . ?
C14 C15 C23 121.3(6) . . ?
C16 C15 C23 120.0(6) . . ?
C17 C16 C15 119.2(6) . . ?
C17 C16 H16 120.4 . . ?
C15 C16 H16 120.4 . . ?
N3 C17 C16 122.3(6) . . ?
N3 C17 C18 115.1(6) . . ?
C16 C17 C18 122.6(6) . . ?
C19 C18 N4 118.2(6) . 7_565 ?
C19 C18 N4 118.2(6) . . ?
N4 C18 N4 44.2(8) 7_565 . ?
C19 C18 C17 118.4(6) . . ?
N4 C18 C17 118.5(6) 7_565 . ?
N4 C18 C17 118.5(6) . . ?
C18 C19 C20 119.1(6) . . ?
C18 C19 H19 120.4 . . ?
C20 C19 H19 120.4 . . ?
C19 C20 C21 121.8(7) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 H20 119.1 . . ?
C20 C21 C22 113.6(7) . . ?
C20 C21 C22 113.6(7) . 7_565 ?
C22 C21 C22 53.2(8) . 7_565 ?
C20 C21 H21 122.1 . . ?
C22 C21 H21 124.2 . . ?
C22 C21 H21 103.7 7_565 . ?
C22 C22 N4 85.3(5) 7_565 . ?
C22 C22 C21 63.4(4) 7_565 . ?
N4 C22 C21 117.0(8) . . ?
C22 C22 C24 111.0(5) 7_565 . ?
N4 C22 C24 116.8(8) . . ?
C21 C22 C24 124.9(7) . . ?
C22 C22 N4 50.1(4) 7_565 7_565 ?
N4 C22 N4 35.1(6) . 7_565 ?
C21 C22 N4 95.3(6) . 7_565 ?
C24 C22 N4 123.7(7) . 7_565 ?
O6 C23 O6 99.1(10) 7_565 . ?
O6 C23 O5 50.0(5) 7_565 . ?
O6 C23 O5 124.7(7) . . ?
O6 C23 O5 124.7(7) 7_565 7_565 ?
O6 C23 O5 50.0(5) . 7_565 ?
O5 C23 O5 105.5(7) . 7_565 ?
O6 C23 C15 116.1(5) 7_565 . ?
O6 C23 C15 116.1(5) . . ?
O5 C23 C15 118.8(4) . . ?
O5 C23 C15 118.8(4) 7_565 . ?
O8 C24 O7 123.1(8) . . ?
O8 C24 C22 118.2(8) . . ?
O7 C24 C22 118.7(8) . . ?
O8 C24 La1 62.6(4) . 1_554 ?
O7 C24 La1 63.0(5) . 1_554 ?
C22 C24 La1 162.0(6) . 1_554 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
La1 O2 2.408(3) 6_558 ?
La1 O6 2.416(8) 7_565 ?
La1 O5 2.485(6) . ?
La1 O4 2.492(3) 6_557 ?
La1 O9 2.523(3) . ?
La1 O11 2.568(8) . ?
La1 O10 2.580(7) . ?
La1 O8 2.624(6) 1_556 ?
La1 O7 2.631(8) 1_556 ?
La1 N1 2.690(3) . ?
La1 N2 2.740(4) . ?
La1 O3 2.763(3) 6_557 ?
N1 C1 1.326(6) . ?
N1 C5 1.339(5) . ?
N2 C10 1.334(6) . ?
N2 C6 1.350(6) . ?
N3 C13 1.315(10) . ?
N3 C17 1.344(9) . ?
N4 N4 1.061(18) 7_565 ?
N4 C18 1.409(11) . ?
N4 C22 1.415(12) . ?
N4 C22 1.837(12) 7_565 ?
O1 C11 1.235(6) . ?
O2 C11 1.270(5) . ?
O2 La1 2.408(3) 6_658 ?
O3 C12 1.255(5) . ?
O3 La1 2.763(3) 6_657 ?
O4 C12 1.259(6) . ?
O4 La1 2.492(3) 6_657 ?
O5 O6 1.055(10) 7_565 ?
O5 C23 1.291(7) . ?
O6 O5 1.055(10) 7_565 ?
O6 C23 1.198(9) . ?
O6 La1 2.416(8) 7_565 ?
O7 C24 1.258(11) . ?
O7 La1 2.631(8) 1_554 ?
O8 C24 1.250(12) . ?
O8 La1 2.624(6) 1_554 ?
O9 H9A 0.8500 . ?
O9 H9B 0.8500 . ?
O10 H10A 0.8499 . ?
O10 H10B 0.8501 . ?
O11 H11A 0.8500 . ?
O11 H11B 0.8500 . ?
O12 H12A 0.8500 . ?
O12 H12B 0.8503 . ?
C1 C2 1.379(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.367(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.380(6) . ?
C3 C11 1.511(5) . ?
C4 C5 1.388(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.485(6) . ?
C6 C7 1.379(6) . ?
C7 C8 1.387(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.382(6) . ?
C8 C12 1.502(6) . ?
C9 C10 1.385(7) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C12 La1 2.984(5) 6_657 ?
C13 C14 1.383(11) . ?
C13 H13 0.9300 . ?
C14 C15 1.379(10) . ?
C14 H14 0.9300 . ?
C15 C16 1.382(9) . ?
C15 C23 1.512(8) . ?
C16 C17 1.381(9) . ?
C16 H16 0.9300 . ?
C17 C18 1.466(9) . ?
C18 C19 1.357(10) . ?
C18 N4 1.409(11) 7_565 ?
C19 C20 1.362(10) . ?
C19 H19 0.9300 . ?
C20 C21 1.372(10) . ?
C20 H20 0.9300 . ?
C21 C22 1.447(11) . ?
C21 C22 1.447(11) 7_565 ?
C21 H21 0.9299 . ?
C22 C22 1.295(18) 7_565 ?
C22 C24 1.507(12) . ?
C22 N4 1.837(12) 7_565 ?
C23 O6 1.198(9) 7_565 ?
C23 O5 1.291(7) 7_565 ?
C24 La1 2.953(9) 1_554 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O9 H9A O1 0.85 1.92 2.766(5) 179.0 5_667
O9 H9B O3 0.85 1.90 2.747(5) 178.5 2_565
O10 H10A O10 0.85 1.81 2.654(14) 173.1 7_565
O10 H10A O5 0.85 2.64 3.246(10) 129.1 7_565
O10 H10B O12 0.85 2.00 2.849(9) 173.0 1_556
O11 H11A O11 0.85 2.16 3.006(16) 171.0 7_565
O11 H11B O12 0.85 1.99 2.829(9) 170.6 6_557
O12 H12A O1 0.85 2.31 3.101(8) 154.4 6_557
O12 H12B N4 0.85 2.22 2.750(10) 120.3 .
O12 H12B N3 0.85 2.24 3.042(8) 156.9 .
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 La1 N1 C1 22.3(4) 6_558 . . . ?
O6 La1 N1 C1 -122.9(5) 7_565 . . . ?
O5 La1 N1 C1 -118.4(5) . . . . ?
O4 La1 N1 C1 170.9(4) 6_557 . . . ?
O9 La1 N1 C1 105.0(4) . . . . ?
O11 La1 N1 C1 -44.3(6) . . . . ?
O10 La1 N1 C1 -64.6(5) . . . . ?
O8 La1 N1 C1 -45.4(5) 1_556 . . . ?
O7 La1 N1 C1 -44.8(5) 1_556 . . . ?
N2 La1 N1 C1 175.0(5) . . . . ?
O3 La1 N1 C1 88.7(5) 6_557 . . . ?
O2 La1 N1 C5 -170.6(4) 6_558 . . . ?
O6 La1 N1 C5 44.1(4) 7_565 . . . ?
O5 La1 N1 C5 48.6(4) . . . . ?
O4 La1 N1 C5 -22.1(5) 6_557 . . . ?
O9 La1 N1 C5 -87.9(4) . . . . ?
O11 La1 N1 C5 122.7(5) . . . . ?
O10 La1 N1 C5 102.4(4) . . . . ?
O8 La1 N1 C5 121.6(4) 1_556 . . . ?
O7 La1 N1 C5 122.2(4) 1_556 . . . ?
N2 La1 N1 C5 -18.0(3) . . . . ?
O3 La1 N1 C5 -104.2(4) 6_557 . . . ?
O2 La1 N2 C10 -138.3(4) 6_558 . . . ?
O6 La1 N2 C10 67.8(5) 7_565 . . . ?
O5 La1 N2 C10 92.0(4) . . . . ?
O4 La1 N2 C10 2.1(4) 6_557 . . . ?
O9 La1 N2 C10 -82.4(4) . . . . ?
O11 La1 N2 C10 45.9(6) . . . . ?
O10 La1 N2 C10 131.0(4) . . . . ?
O8 La1 N2 C10 137.2(4) 1_556 . . . ?
O7 La1 N2 C10 73.7(5) 1_556 . . . ?
N1 La1 N2 C10 -174.9(5) . . . . ?
O3 La1 N2 C10 -29.0(4) 6_557 . . . ?
O2 La1 N2 C6 54.3(4) 6_558 . . . ?
O6 La1 N2 C6 -99.6(4) 7_565 . . . ?
O5 La1 N2 C6 -75.3(4) . . . . ?
O4 La1 N2 C6 -165.3(4) 6_557 . . . ?
O9 La1 N2 C6 110.2(4) . . . . ?
O11 La1 N2 C6 -121.5(4) . . . . ?
O10 La1 N2 C6 -36.4(4) . . . . ?
O8 La1 N2 C6 -30.2(4) 1_556 . . . ?
O7 La1 N2 C6 -93.7(5) 1_556 . . . ?
N1 La1 N2 C6 17.7(3) . . . . ?
O3 La1 N2 C6 163.6(3) 6_557 . . . ?
O2 La1 O5 O6 127.6(5) 6_558 . . 7_565 ?
O4 La1 O5 O6 -32.3(5) 6_557 . . 7_565 ?
O9 La1 O5 O6 -102.0(6) . . . 7_565 ?
O11 La1 O5 O6 46.0(6) . . . 7_565 ?
O10 La1 O5 O6 121.7(6) . . . 7_565 ?
O8 La1 O5 O6 110.5(6) 1_556 . . 7_565 ?
O7 La1 O5 O6 61.0(6) 1_556 . . 7_565 ?
N1 La1 O5 O6 -169.5(6) . . . 7_565 ?
N2 La1 O5 O6 -109.0(6) . . . 7_565 ?
O3 La1 O5 O6 -6.5(6) 6_557 . . 7_565 ?
O2 La1 O5 C23 130.6(5) 6_558 . . . ?
O6 La1 O5 C23 3.0(6) 7_565 . . . ?
O4 La1 O5 C23 -29.2(6) 6_557 . . . ?
O9 La1 O5 C23 -98.9(6) . . . . ?
O11 La1 O5 C23 49.1(6) . . . . ?
O10 La1 O5 C23 124.8(7) . . . . ?
O8 La1 O5 C23 113.6(6) 1_556 . . . ?
O7 La1 O5 C23 64.0(6) 1_556 . . . ?
N1 La1 O5 C23 -166.5(6) . . . . ?
N2 La1 O5 C23 -105.9(6) . . . . ?
O3 La1 O5 C23 -3.5(7) 6_557 . . . ?
C5 N1 C1 C2 -2.6(9) . . . . ?
La1 N1 C1 C2 165.1(5) . . . . ?
N1 C1 C2 C3 1.8(10) . . . . ?
C1 C2 C3 C4 0.8(8) . . . . ?
C1 C2 C3 C11 -179.8(5) . . . . ?
C2 C3 C4 C5 -2.2(7) . . . . ?
C11 C3 C4 C5 178.3(4) . . . . ?
C1 N1 C5 C4 1.0(8) . . . . ?
La1 N1 C5 C4 -166.0(3) . . . . ?
C1 N1 C5 C6 -175.7(5) . . . . ?
La1 N1 C5 C6 17.2(6) . . . . ?
C3 C4 C5 N1 1.4(7) . . . . ?
C3 C4 C5 C6 177.9(4) . . . . ?
C10 N2 C6 C7 -2.8(7) . . . . ?
La1 N2 C6 C7 164.8(4) . . . . ?
C10 N2 C6 C5 174.9(5) . . . . ?
La1 N2 C6 C5 -17.4(5) . . . . ?
N1 C5 C6 N2 0.6(6) . . . . ?
C4 C5 C6 N2 -176.1(4) . . . . ?
N1 C5 C6 C7 178.4(5) . . . . ?
C4 C5 C6 C7 1.7(7) . . . . ?
N2 C6 C7 C8 3.5(8) . . . . ?
C5 C6 C7 C8 -174.2(5) . . . . ?
C6 C7 C8 C9 -1.1(9) . . . . ?
C6 C7 C8 C12 -179.7(5) . . . . ?
C7 C8 C9 C10 -1.7(9) . . . . ?
C12 C8 C9 C10 176.9(6) . . . . ?
C6 N2 C10 C9 -0.1(8) . . . . ?
La1 N2 C10 C9 -167.8(5) . . . . ?
C8 C9 C10 N2 2.4(10) . . . . ?
La1 O2 C11 O1 -92.2(7) 6_658 . . . ?
La1 O2 C11 C3 88.0(7) 6_658 . . . ?
C2 C3 C11 O1 -173.1(5) . . . . ?
C4 C3 C11 O1 6.3(7) . . . . ?
C2 C3 C11 O2 6.8(7) . . . . ?
C4 C3 C11 O2 -173.8(5) . . . . ?
La1 O3 C12 O4 -2.8(6) 6_657 . . . ?
La1 O3 C12 C8 175.9(5) 6_657 . . . ?
La1 O4 C12 O3 3.1(7) 6_657 . . . ?
La1 O4 C12 C8 -175.6(4) 6_657 . . . ?
C9 C8 C12 O3 29.6(9) . . . . ?
C7 C8 C12 O3 -151.8(6) . . . . ?
C9 C8 C12 O4 -151.6(6) . . . . ?
C7 C8 C12 O4 27.0(9) . . . . ?
C9 C8 C12 La1 -175(2) . . . 6_657 ?
C7 C8 C12 La1 3(3) . . . 6_657 ?
C17 N3 C13 C14 0.000(2) . . . . ?
N3 C13 C14 C15 0.000(2) . . . . ?
C13 C14 C15 C16 0.000(2) . . . . ?
C13 C14 C15 C23 180.000(2) . . . . ?
C14 C15 C16 C17 0.000(2) . . . . ?
C23 C15 C16 C17 180.000(1) . . . . ?
C13 N3 C17 C16 0.000(2) . . . . ?
C13 N3 C17 C18 180.000(1) . . . . ?
C15 C16 C17 N3 0.000(2) . . . . ?
C15 C16 C17 C18 180.000(1) . . . . ?
N4 N4 C18 C19 -102.6(4) 7_565 . . . ?
C22 N4 C18 C19 -19.2(9) . . . . ?
C22 N4 C18 C19 -59.9(6) 7_565 . . . ?
C22 N4 C18 N4 83.4(8) . . . 7_565 ?
C22 N4 C18 N4 42.7(5) 7_565 . . 7_565 ?
N4 N4 C18 C17 102.7(4) 7_565 . . . ?
C22 N4 C18 C17 -173.9(6) . . . . ?
C22 N4 C18 C17 145.5(4) 7_565 . . . ?
N3 C17 C18 C19 180.000(1) . . . . ?
C16 C17 C18 C19 0.000(1) . . . . ?
N3 C17 C18 N4 25.4(5) . . . 7_565 ?
C16 C17 C18 N4 -154.6(5) . . . 7_565 ?
N3 C17 C18 N4 -25.4(5) . . . . ?
C16 C17 C18 N4 154.6(5) . . . . ?
N4 C18 C19 C20 -25.3(5) 7_565 . . . ?
N4 C18 C19 C20 25.3(5) . . . . ?
C17 C18 C19 C20 180.000(1) . . . . ?
C18 C19 C20 C21 0.000(1) . . . . ?
C19 C20 C21 C22 -29.2(5) . . . . ?
C19 C20 C21 C22 29.2(5) . . . 7_565 ?
N4 N4 C22 C22 0.000(2) 7_565 . . 7_565 ?
C18 N4 C22 C22 -67.4(6) . . . 7_565 ?
N4 N4 C22 C21 56.9(7) 7_565 . . . ?
C18 N4 C22 C21 -10.5(11) . . . . ?
C22 N4 C22 C21 56.9(7) 7_565 . . . ?
N4 N4 C22 C24 -111.2(7) 7_565 . . . ?
C18 N4 C22 C24 -178.6(7) . . . . ?
C22 N4 C22 C24 -111.2(7) 7_565 . . . ?
C18 N4 C22 N4 -67.4(6) . . . 7_565 ?
C22 N4 C22 N4 0.000(3) 7_565 . . 7_565 ?
C20 C21 C22 C22 102.6(5) . . . 7_565 ?
C20 C21 C22 N4 33.7(9) . . . . ?
C22 C21 C22 N4 -69.0(8) 7_565 . . . ?
C20 C21 C22 C24 -159.4(7) . . . . ?
C22 C21 C22 C24 98.0(8) 7_565 . . . ?
C20 C21 C22 N4 62.6(6) . . . 7_565 ?
C22 C21 C22 N4 -40.0(6) 7_565 . . 7_565 ?
O5 O6 C23 O6 -128.1(7) 7_565 . . 7_565 ?
La1 O6 C23 O6 -133.2(9) 7_565 . . 7_565 ?
O5 O6 C23 O5 -81.0(10) 7_565 . . . ?
La1 O6 C23 O5 -86.1(14) 7_565 . . . ?
La1 O6 C23 O5 -5.1(9) 7_565 . . 7_565 ?
O5 O6 C23 C15 106.8(7) 7_565 . . . ?
La1 O6 C23 C15 101.7(12) 7_565 . . . ?
La1 O5 C23 O6 -3.4(6) . . . 7_565 ?
O6 O5 C23 O6 -70.8(11) 7_565 . . . ?
La1 O5 C23 O6 -74.2(10) . . . . ?
O6 O5 C23 O5 -122.5(8) 7_565 . . 7_565 ?
La1 O5 C23 O5 -125.9(5) . . . 7_565 ?
O6 O5 C23 C15 101.2(7) 7_565 . . . ?
La1 O5 C23 C15 97.8(7) . . . . ?
C14 C15 C23 O6 122.1(7) . . . 7_565 ?
C16 C15 C23 O6 -57.9(7) . . . 7_565 ?
C14 C15 C23 O6 -122.1(7) . . . . ?
C16 C15 C23 O6 57.9(7) . . . . ?
C14 C15 C23 O5 65.3(6) . . . . ?
C16 C15 C23 O5 -114.7(6) . . . . ?
C14 C15 C23 O5 -65.3(6) . . . 7_565 ?
C16 C15 C23 O5 114.7(6) . . . 7_565 ?
La1 O8 C24 O7 18.3(10) 1_554 . . . ?
La1 O8 C24 C22 -159.6(7) 1_554 . . . ?
La1 O7 C24 O8 -18.3(10) 1_554 . . . ?
La1 O7 C24 C22 159.7(7) 1_554 . . . ?
C22 C22 C24 O8 -99.3(8) 7_565 . . . ?
N4 C22 C24 O8 -3.8(13) . . . . ?
C21 C22 C24 O8 -170.8(8) . . . . ?
N4 C22 C24 O8 -44.0(12) 7_565 . . . ?
C22 C22 C24 O7 82.7(9) 7_565 . . . ?
N4 C22 C24 O7 178.1(9) . . . . ?
C21 C22 C24 O7 11.1(13) . . . . ?
N4 C22 C24 O7 138.0(9) 7_565 . . . ?
C22 C22 C24 La1 173.1(17) 7_565 . . 1_554 ?
N4 C22 C24 La1 -91(2) . . . 1_554 ?
C21 C22 C24 La1 101.5(19) . . . 1_554 ?
N4 C22 C24 La1 -131.7(17) 7_565 . . 1_554 ?
