#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/24/2212448.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_2212448
loop_
_publ_author_name
'Dong, Bao-Xia'
'Peng, Jun'
_publ_section_title
;
 Poly[[pentaaquatris(μ₃,μ₂-pyridine-3,4-dicarboxylato)dilanthanum(III)]
 monohydrate]
;
_journal_coeditor_code           BH2072
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m886
_journal_page_last               m888
_journal_paper_doi               10.1107/S1600536807008458
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[La2 (C7 H3 N O4)3 (H2 O)5], H2 O'
_chemical_formula_moiety         'C21 H19 La2 N3 O17, H2 O'
_chemical_formula_sum            'C21 H21 La2 N3 O18'
_chemical_formula_weight         881.23
_chemical_name_systematic
;
Poly[[pentaaquatris(μ₃,μ₂-pyridine-3,4-dicarboxylato)bislanthanum(III)]
monohydrate]
;
_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           SHELXL97
_cell_angle_alpha                115.0160(12)
_cell_angle_beta                 92.9560(13)
_cell_angle_gamma                114.4730(12)
_cell_formula_units_Z            2
_cell_length_a                   11.8240(10)
_cell_length_b                   11.8561(10)
_cell_length_c                   11.9130(10)
_cell_measurement_reflns_used    4530
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      1.96
_cell_volume                     1324.3(2)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1997)'
_computing_publication_material  SHELXTL-Plus
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_diffrn_measurement_method       'φ and ω'
_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  0.0225
_diffrn_reflns_av_sigmaI/netI    0.0401
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7239
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.96
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.277
_exptl_absorpt_correction_T_max  0.554
_exptl_absorpt_correction_T_min  0.403
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.210
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             852
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.989
_refine_diff_density_min         -1.637
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.177
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         5101
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.176
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0353
_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)+(0.0593P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0960
_refine_ls_wR_factor_ref         0.1020
_reflns_number_gt                4530
_reflns_number_total             5101
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bh2072.cif
_cod_data_source_block           I
_cod_database_code               2212448
_cod_database_fobs_code          2212448
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.47729(2) 0.17958(2) 0.21672(2) 0.01908(10) Uani d . 1 . .
La La2 0.83166(2) 0.53334(2) 0.54576(2) 0.01794(10) Uani d . 1 . .
O O1 0.5814(3) 0.3422(3) 0.4696(3) 0.0214(6) Uani d . 1 . .
O O2 0.4728(3) 0.1125(3) 0.4013(3) 0.0258(7) Uani d . 1 . .
O O3 0.7209(3) 0.5906(3) 0.7237(3) 0.0301(8) Uani d . 1 . .
O O4 0.7938(3) 0.3186(3) 0.5750(3) 0.0320(8) Uani d . 1 . .
O O5 0.9185(3) 0.3484(3) 0.4483(3) 0.0242(7) Uani d . 1 . .
O O6 0.8656(4) 0.0935(4) 0.1811(4) 0.0452(10) Uani d . 1 . .
O O7 0.7142(3) 0.3714(3) 0.2803(3) 0.0272(7) Uani d . 1 . .
O O8 0.8768(3) 0.5834(4) 0.3587(3) 0.0337(8) Uani d . 1 . .
O O9 0.5530(3) 0.1724(4) 0.0321(3) 0.0313(8) Uani d . 1 . .
O O10 0.4691(3) 0.4127(3) 0.2887(3) 0.0275(7) Uani d . 1 . .
O O11 0.3310(4) -0.0836(4) 0.0812(4) 0.0447(11) Uani d . 1 . .
O O12 0.9372(3) 0.7957(3) 0.6852(3) 0.0291(8) Uani d . 1 . .
N N1 0.4513(4) 0.1612(4) 0.7587(4) 0.0272(9) Uani d . 1 . .
N N2 0.8080(4) -0.0370(5) 0.5366(5) 0.0325(10) Uani d . 1 . .
N N3 0.8499(5) 0.4699(6) -0.0888(5) 0.0488(13) Uani d . 1 . .
C C1 0.5271(4) 0.2367(4) 0.4902(4) 0.0179(9) Uani d . 1 . .
C C2 0.5188(4) 0.2657(5) 0.6238(4) 0.0188(9) Uani d . 1 . .
C C3 0.4735(4) 0.1531(5) 0.6491(5) 0.0219(9) Uani d . 1 . .
H H3 0.4576 0.0652 0.5837 0.026 Uiso calc R 1 . .
C C4 0.4729(6) 0.2888(5) 0.8520(5) 0.0340(12) Uani d . 1 . .
H H4 0.4556 0.2970 0.9295 0.041 Uiso calc R 1 . .
C C5 0.5191(5) 0.4064(5) 0.8374(5) 0.0326(12) Uani d . 1 . .
H H5 0.5329 0.4925 0.9045 0.039 Uiso calc R 1 . .
C C6 0.5456(4) 0.3986(5) 0.7225(4) 0.0207(9) Uani d . 1 . .
C C7 0.6044(4) 0.5346(4) 0.7162(4) 0.0188(9) Uani d . 1 . .
C C8 0.8555(4) 0.2782(5) 0.5008(4) 0.0221(9) Uani d . 1 . .
C C9 0.8553(4) 0.1424(4) 0.4736(5) 0.0238(10) Uani d . 1 . .
C C10 0.8147(5) 0.0851(5) 0.5538(5) 0.0326(12) Uani d . 1 . .
H H10 0.7908 0.1344 0.6237 0.039 Uiso calc R 1 . .
C C11 0.8341(5) -0.1098(5) 0.4309(6) 0.0355(13) Uani d . 1 . .
H H11 0.8249 -0.1977 0.4139 0.043 Uiso calc R 1 . .
C C12 0.8736(5) -0.0631(5) 0.3461(5) 0.0326(12) Uani d . 1 . .
H H12 0.8901 -0.1190 0.2734 0.039 Uiso calc R 1 . .
C C13 0.8892(4) 0.0675(4) 0.3679(4) 0.0223(9) Uani d . 1 . .
C C14 0.9410(4) 0.1249(5) 0.2795(5) 0.0236(10) Uani d . 1 . .
C C15 0.7961(4) 0.4691(5) 0.2654(4) 0.0203(9) Uani d . 1 . .
C C16 0.8024(4) 0.4559(5) 0.1336(4) 0.0229(10) Uani d . 1 . .
C C17 0.8792(5) 0.5820(6) 0.1343(5) 0.0347(12) Uani d . 1 . .
H H17 0.9196 0.6662 0.2125 0.042 Uiso calc R 1 . .
C C18 0.8968(5) 0.5859(6) 0.0250(6) 0.0390(13) Uani d . 1 . .
H H18 0.9439 0.6737 0.0297 0.047 Uiso calc R 1 . .
C C19 0.7764(5) 0.3429(7) -0.0929(5) 0.0388(13) Uani d . 1 . .
H H19 0.7446 0.2600 -0.1716 0.047 Uiso calc R 1 . .
C C20 0.7467(5) 0.3315(5) 0.0151(4) 0.0272(10) Uani d . 1 . .
C C21 0.6481(5) 0.1856(5) -0.0114(4) 0.0309(11) Uani d . 1 . .
O O1W 0.6319(3) 0.0880(4) 0.2310(4) 0.0289(7) Uani d D 1 . .
H H1A 0.675(5) 0.110(5) 0.181(4) 0.043 Uiso d D 1 . .
H H1B 0.616(6) 0.004(3) 0.218(5) 0.043 Uiso d D 1 . .
O O2W 0.2679(4) 0.1324(4) 0.2916(4) 0.0352(8) Uani d D 1 . .
H H2A 0.217(5) 0.083(5) 0.325(6) 0.053 Uiso d D 1 . .
H H2B 0.242(5) 0.193(5) 0.294(6) 0.053 Uiso d D 1 . .
O O3W 0.2996(5) 0.1526(5) 0.0514(4) 0.0517(12) Uani d D 1 . .
H H3A 0.299(7) 0.231(4) 0.064(6) 0.078 Uiso d D 1 . .
H H3B 0.248(6) 0.081(4) -0.024(3) 0.078 Uiso d D 1 . .
O O4W 0.9775(4) 0.6033(5) 0.7572(4) 0.0422(10) Uani d D 1 . .
H H4A 1.053(3) 0.675(5) 0.808(4) 0.063 Uiso d D 1 . .
H H4B 0.931(5) 0.565(6) 0.799(5) 0.063 Uiso d D 1 . .
O O5W 0.6857(3) 0.6179(4) 0.4853(3) 0.0282(7) Uani d D 1 . .
H H5A 0.691(4) 0.685(4) 0.560(3) 0.042 Uiso d D 1 . .
H H5B 0.6051(19) 0.570(5) 0.437(4) 0.042 Uiso d D 1 . .
O O6W -0.0874(16) -0.1404(17) -0.0425(16) 0.121(5) Uiso d P 0.50 A 1
O O7W 0.0300(19) -0.133(2) 0.038(2) 0.155(7) Uiso d P 0.50 B 2
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O9 La1 O11 . . 87.30(13)
O9 La1 O1W . . 80.27(12)
O11 La1 O1W . . 79.18(12)
O9 La1 O10 . . 96.39(12)
O11 La1 O10 . . 139.32(12)
O1W La1 O10 . . 141.43(11)
O9 La1 O7 . . 67.86(11)
O11 La1 O7 . . 141.42(12)
O1W La1 O7 . . 68.19(11)
O10 La1 O7 . . 74.96(11)
O9 La1 O2W . . 140.74(13)
O11 La1 O2W . . 75.31(12)
O1W La1 O2W . . 128.57(11)
O10 La1 O2W . . 76.63(11)
O7 La1 O2W . . 141.85(11)
O9 La1 O3W . . 71.41(14)
O11 La1 O3W . . 75.05(14)
O1W La1 O3W . . 142.19(13)
O10 La1 O3W . . 68.02(12)
O7 La1 O3W . . 120.11(13)
O2W La1 O3W . . 70.20(14)
O9 La1 O2 . . 146.93(11)
O11 La1 O2 . . 81.89(13)
O1W La1 O2 . . 67.06(10)
O10 La1 O2 . . 112.10(10)
O7 La1 O2 . . 102.74(10)
O2W La1 O2 . . 65.67(11)
O3W La1 O2 . . 134.01(13)
O9 La1 O1 . . 134.43(10)
O11 La1 O1 . . 130.98(12)
O1W La1 O1 . . 83.86(11)
O10 La1 O1 . . 71.18(10)
O7 La1 O1 . . 66.58(10)
O2W La1 O1 . . 80.49(11)
O3W La1 O1 . . 133.93(12)
O2 La1 O1 . . 49.22(9)
O9 La1 C1 . . 150.32(12)
O11 La1 C1 . . 105.73(13)
O1W La1 C1 . . 76.33(11)
O10 La1 C1 . . 90.75(11)
O7 La1 C1 . . 86.48(11)
O2W La1 C1 . . 68.93(12)
O3W La1 C1 . . 137.26(14)
O2 La1 C1 . . 24.22(11)
O1 La1 C1 . . 25.24(10)
O12 La2 O5W . . 72.36(11)
O12 La2 O3 . . 71.16(10)
O5W La2 O3 . . 72.95(12)
O12 La2 O8 . . 86.16(11)
O5W La2 O8 . . 68.06(12)
O3 La2 O8 . . 139.31(12)
O12 La2 O4W . . 71.20(13)
O5W La2 O4W . . 135.05(12)
O3 La2 O4W . . 71.03(12)
O8 La2 O4W . . 133.38(12)
O12 La2 O4 . . 136.68(12)
O5W La2 O4 . . 134.55(11)
O3 La2 O4 . . 84.79(11)
O8 La2 O4 . . 131.78(11)
O4W La2 O4 . . 67.03(13)
O12 La2 O5 . . 134.17(10)
O5W La2 O5 . . 142.99(11)
O3 La2 O5 . . 133.66(10)
O8 La2 O5 . . 86.29(11)
O4W La2 O5 . . 81.96(12)
O4 La2 O5 . . 49.64(10)
O12 La2 O1 . . 128.80(10)
O5W La2 O1 . . 67.42(10)
O3 La2 O1 . . 67.78(10)
O8 La2 O1 . . 106.08(10)
O4W La2 O1 . . 119.99(12)
O4 La2 O1 . . 67.56(11)
O5 La2 O1 . . 96.67(9)
O12 La2 O5 . 2_766 69.80(10)
O5W La2 O5 . 2_766 120.63(10)
O3 La2 O5 . 2_766 130.61(10)
O8 La2 O5 . 2_766 65.40(11)
O4W La2 O5 . 2_766 68.60(12)
O4 La2 O5 . 2_766 104.06(10)
O5 La2 O5 . 2_766 65.99(11)
O1 La2 O5 . 2_766 160.38(9)
O12 La2 O7 . . 128.65(11)
O5W La2 O7 . . 70.39(11)
O3 La2 O7 . . 126.90(11)
O8 La2 O7 . . 47.53(10)
O4W La2 O7 . . 154.54(12)
O4 La2 O7 . . 94.64(11)
O5 La2 O7 . . 72.61(10)
O1 La2 O7 . . 63.31(9)
O5 La2 O7 2_766 . 101.12(9)
O12 La2 C8 . . 142.84(12)
O5W La2 C8 . . 144.54(11)
O3 La2 C8 . . 109.11(12)
O8 La2 C8 . . 109.25(12)
O4W La2 C8 . . 73.98(13)
O4 La2 C8 . . 24.47(11)
O5 La2 C8 . . 25.22(11)
O1 La2 C8 . . 80.46(11)
O5 La2 C8 2_766 . 85.82(11)
O7 La2 C8 . . 82.26(11)
O12 La2 C15 . . 107.82(12)
O5W La2 C15 . . 68.26(11)
O3 La2 C15 . . 139.08(11)
O8 La2 C15 . . 23.36(11)
O4W La2 C15 . . 149.15(12)
O4 La2 C15 . . 113.77(12)
O5 La2 C15 . . 77.64(11)
O1 La2 C15 . . 85.45(10)
O5 La2 C15 2_766 . 81.97(11)
O7 La2 C15 . . 24.21(10)
C8 La2 C15 . . 95.48(13)
C1 O1 La1 . . 92.8(2)
C1 O1 La2 . . 128.6(3)
La1 O1 La2 . . 115.72(11)
C1 O2 La1 . . 95.0(3)
C7 O3 La2 . . 128.5(3)
C8 O4 La2 . . 96.3(3)
C8 O5 La2 . . 91.8(3)
C8 O5 La2 . 2_766 132.8(3)
La2 O5 La2 . 2_766 114.01(11)
C15 O7 La1 . . 148.1(3)
C15 O7 La2 . . 89.7(3)
La1 O7 La2 . . 114.17(11)
C15 O8 La2 . . 101.3(3)
C21 O9 La1 . . 143.5(3)
C7 O10 La1 2_666 . 144.3(3)
C21 O11 La1 2_655 . 132.4(3)
C14 O12 La2 2_766 . 122.9(3)
C3 N1 C4 . . 116.8(4)
C11 N2 C10 . . 116.4(5)
C18 N3 C19 . . 117.0(5)
O2 C1 O1 . . 121.8(4)
O2 C1 C2 . . 119.2(4)
O1 C1 C2 . . 118.7(4)
O2 C1 La1 . . 60.8(2)
O1 C1 La1 . . 62.0(2)
C2 C1 La1 . . 164.8(3)
C3 C2 C6 . . 117.9(4)
C3 C2 C1 . . 118.6(4)
C6 C2 C1 . . 123.3(4)
N1 C3 C2 . . 125.0(4)
N1 C3 H3 . . 117.5
C2 C3 H3 . . 117.5
N1 C4 C5 . . 122.8(5)
N1 C4 H4 . . 118.6
C5 C4 H4 . . 118.6
C4 C5 C6 . . 120.4(5)
C4 C5 H5 . . 119.8
C6 C5 H5 . . 119.8
C5 C6 C2 . . 117.2(4)
C5 C6 C7 . . 117.5(4)
C2 C6 C7 . . 125.4(4)
O3 C7 O10 . 2_666 125.1(4)
O3 C7 C6 . . 117.9(4)
O10 C7 C6 2_666 . 116.9(4)
O4 C8 O5 . . 122.0(4)
O4 C8 C9 . . 118.4(4)
O5 C8 C9 . . 119.6(4)
O4 C8 La2 . . 59.2(2)
O5 C8 La2 . . 63.0(2)
C9 C8 La2 . . 175.1(3)
C10 C9 C13 . . 118.1(4)
C10 C9 C8 . . 119.1(4)
C13 C9 C8 . . 122.8(4)
N2 C10 C9 . . 124.0(5)
N2 C10 H10 . . 118.0
C9 C10 H10 . . 118.0
N2 C11 C12 . . 123.8(5)
N2 C11 H11 . . 118.1
C12 C11 H11 . . 118.1
C11 C12 C13 . . 120.0(5)
C11 C12 H12 . . 120.0
C13 C12 H12 . . 120.0
C12 C13 C9 . . 117.5(4)
C12 C13 C14 . . 120.6(4)
C9 C13 C14 . . 121.9(4)
O6 C14 O12 . 2_766 125.4(5)
O6 C14 C13 . . 120.0(4)
O12 C14 C13 2_766 . 114.6(4)
O8 C15 O7 . . 121.3(4)
O8 C15 C16 . . 115.9(4)
O7 C15 C16 . . 122.9(4)
O8 C15 La2 . . 55.3(2)
O7 C15 La2 . . 66.1(2)
C16 C15 La2 . . 170.3(3)
C17 C16 C20 . . 117.4(4)
C17 C16 C15 . . 115.3(4)
C20 C16 C15 . . 127.2(4)
C18 C17 C16 . . 121.8(5)
C18 C17 H17 . . 119.1
C16 C17 H17 . . 119.1
N3 C18 C17 . . 122.7(5)
N3 C18 H18 . . 118.6
C17 C18 H18 . . 118.6
N3 C19 C20 . . 123.4(5)
N3 C19 H19 . . 118.3
C20 C19 H19 . . 118.3
C16 C20 C19 . . 117.4(5)
C16 C20 C21 . . 126.6(4)
C19 C20 C21 . . 115.7(4)
O9 C21 O11 . 2_655 125.0(5)
O9 C21 C20 . . 119.0(4)
O11 C21 C20 2_655 . 116.0(4)
La1 O1W H1A . . 99(3)
La1 O1W H1B . . 129(4)
H1A O1W H1B . . 111(5)
La1 O2W H2A . . 142(3)
La1 O2W H2B . . 110(3)
H2A O2W H2B . . 107(6)
La1 O3W H3A . . 116(4)
La1 O3W H3B . . 131(4)
H3A O3W H3B . . 111(3)
La2 O4W H4A . . 134(4)
La2 O4W H4B . . 110(4)
H4A O4W H4B . . 112(3)
La2 O5W H5A . . 104(3)
La2 O5W H5B . . 131(4)
H5A O5W H5B . . 108(2)
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 O9 . 2.399(3) y
La1 O11 . 2.512(4) y
La1 O1W . 2.514(3) y
La1 O10 . 2.570(3) y
La1 O7 . 2.576(3) y
La1 O2W . 2.596(3) y
La1 O3W . 2.623(4) y
La1 O2 . 2.632(3) y
La1 O1 . 2.655(3) y
La1 C1 . 3.004(4) ?
La2 O12 . 2.488(3) y
La2 O5W . 2.533(3) y
La2 O3 . 2.544(3) y
La2 O8 . 2.565(3) y
La2 O4W . 2.570(4) y
La2 O4 . 2.574(3) y
La2 O5 . 2.655(3) y
La2 O1 . 2.673(3) y
La2 O5 2_766 2.676(3) y
La2 O7 . 2.796(3) y
La2 C8 . 2.978(5) ?
La2 C15 . 3.058(5) ?
O1 C1 . 1.282(5) ?
O2 C1 . 1.237(5) ?
O3 C7 . 1.236(5) ?
O4 C8 . 1.241(5) ?
O5 C8 . 1.269(5) ?
O5 La2 2_766 2.676(3) ?
O6 C14 . 1.247(6) ?
O7 C15 . 1.254(5) ?
O8 C15 . 1.237(6) ?
O9 C21 . 1.241(6) ?
O10 C7 2_666 1.274(5) ?
O11 C21 2_655 1.278(6) ?
O12 C14 2_766 1.271(5) ?
N1 C3 . 1.317(6) ?
N1 C4 . 1.348(7) ?
N2 C11 . 1.329(7) ?
N2 C10 . 1.340(7) ?
N3 C18 . 1.323(8) ?
N3 C19 . 1.369(8) ?
C1 C2 . 1.499(6) ?
C2 C3 . 1.387(6) ?
C2 C6 . 1.395(6) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.363(7) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.393(7) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.507(6) ?
C7 O10 2_666 1.274(5) ?
C8 C9 . 1.501(6) ?
C9 C10 . 1.390(7) ?
C9 C13 . 1.391(6) ?
C10 H10 . 0.9300 ?
C11 C12 . 1.361(8) ?
C11 H11 . 0.9300 ?
C12 C13 . 1.384(6) ?
C12 H12 . 0.9300 ?
C13 C14 . 1.509(7) ?
C14 O12 2_766 1.271(5) ?
C15 C16 . 1.519(6) ?
C16 C17 . 1.387(7) ?
C16 C20 . 1.393(7) ?
C17 C18 . 1.346(7) ?
C17 H17 . 0.9300 ?
C18 H18 . 0.9300 ?
C19 C20 . 1.397(7) ?
C19 H19 . 0.9300 ?
C20 C21 . 1.510(7) ?
C21 O11 2_655 1.278(6) ?
O1W H1A . 0.86(6) ?
O1W H1B . 0.87(5) ?
O2W H2A . 0.89(6) ?
O2W H2B . 0.88(6) ?
O3W H3A . 0.88(6) ?
O3W H3B . 0.88(5) ?
O4W H4A . 0.88(5) ?
O4W H4B . 0.88(6) ?
O5W H5A . 0.89(4) ?
O5W H5B . 0.88(4) ?
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
O1W H1A O6 1_555 0.86(6) 2.34(6) 2.837(7) 117(5) yes
O1W H1B N1 2_656 0.87(5) 1.93(4) 2.761(6) 158(5) yes
O2W H2A N2 2_656 0.89(6) 1.94(6) 2.753(7) 150(6) yes
O2W H2B O5W 2_666 0.88(6) 2.42(6) 2.825(6) 108(5) yes
O2W H2B O12 2_666 0.88(6) 2.20(6) 2.875(6) 133(6) yes
O3W H3B O6 2_655 0.88(4) 1.94(4) 2.808(6) 172(6) yes
O4W H4B N3 1_556 0.88(6) 2.12(7) 2.984(8) 170(3) yes
O5W H5A O2W 2_666 0.89(4) 1.96(4) 2.825(6) 164(5) yes
O5W H5B O10 1_555 0.88(4) 1.90(5) 2.714(5) 152(3) yes
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_4
_geom_torsion
O9 La1 O1 C1 . . -140.7(2)
O11 La1 O1 C1 . . -0.9(3)
O1W La1 O1 C1 . . -70.8(2)
O10 La1 O1 C1 . . 139.1(3)
O7 La1 O1 C1 . . -139.6(3)
O2W La1 O1 C1 . . 60.0(2)
O3W La1 O1 C1 . . 110.4(3)
O2 La1 O1 C1 . . -5.9(2)
O9 La1 O1 La2 . . -5.0(2)
O11 La1 O1 La2 . . 134.85(14)
O1W La1 O1 La2 . . 64.94(13)
O10 La1 O1 La2 . . -85.23(13)
O7 La1 O1 La2 . . -3.92(10)
O2W La1 O1 La2 . . -164.24(14)
O3W La1 O1 La2 . . -113.91(18)
O2 La1 O1 La2 . . 129.79(18)
C1 La1 O1 La2 . . 135.7(3)
O12 La2 O1 C1 . . -119.9(3)
O5W La2 O1 C1 . . -160.8(4)
O3 La2 O1 C1 . . -80.8(3)
O8 La2 O1 C1 . . 142.0(3)
O4W La2 O1 C1 . . -30.6(4)
O4 La2 O1 C1 . . 12.8(3)
O5 La2 O1 C1 . . 53.9(3)
O5 La2 O1 C1 2_766 . 80.7(4)
O7 La2 O1 C1 . . 120.6(4)
C8 La2 O1 C1 . . 34.5(3)
C15 La2 O1 C1 . . 130.9(3)
O12 La2 O1 La1 . . 123.23(14)
O5W La2 O1 La1 . . 82.30(14)
O3 La2 O1 La1 . . 162.34(16)
O8 La2 O1 La1 . . 25.05(15)
O4W La2 O1 La1 . . -147.53(14)
O4 La2 O1 La1 . . -104.08(14)
O5 La2 O1 La1 . . -62.99(13)
O5 La2 O1 La1 2_766 . -36.2(3)
O7 La2 O1 La1 . . 3.71(10)
C8 La2 O1 La1 . . -82.38(14)
C15 La2 O1 La1 . . 13.97(13)
O9 La1 O2 C1 . . 117.8(3)
O11 La1 O2 C1 . . -170.0(3)
O1W La1 O2 C1 . . 108.4(3)
O10 La1 O2 C1 . . -29.7(3)
O7 La1 O2 C1 . . 49.0(3)
O2W La1 O2 C1 . . -92.5(3)
O3W La1 O2 C1 . . -110.0(3)
O1 La1 O2 C1 . . 6.2(2)
O12 La2 O3 C7 . . 139.2(4)
O5W La2 O3 C7 . . 62.5(4)
O8 La2 O3 C7 . . 79.6(4)
O4W La2 O3 C7 . . -144.9(4)
O4 La2 O3 C7 . . -77.4(4)
O5 La2 O3 C7 . . -87.0(4)
O1 La2 O3 C7 . . -9.5(4)
O5 La2 O3 C7 2_766 . 178.5(3)
O7 La2 O3 C7 . . 14.5(4)
C8 La2 O3 C7 . . -80.2(4)
C15 La2 O3 C7 . . 43.5(4)
O12 La2 O4 C8 . . -118.3(3)
O5W La2 O4 C8 . . 126.6(3)
O3 La2 O4 C8 . . -173.6(3)
O8 La2 O4 C8 . . 26.4(3)
O4W La2 O4 C8 . . -102.0(3)
O5 La2 O4 C8 . . -2.7(3)
O1 La2 O4 C8 . . 118.3(3)
O5 La2 O4 C8 2_766 . -43.0(3)
O7 La2 O4 C8 . . 59.7(3)
C15 La2 O4 C8 . . 44.3(3)
O12 La2 O5 C8 . . 123.0(3)
O5W La2 O5 C8 . . -111.0(3)
O3 La2 O5 C8 . . 15.3(3)
O8 La2 O5 C8 . . -156.0(3)
O4W La2 O5 C8 . . 69.3(3)
O4 La2 O5 C8 . . 2.7(2)
O1 La2 O5 C8 . . -50.2(3)
O5 La2 O5 C8 2_766 . 139.3(3)
O7 La2 O5 C8 . . -109.5(3)
C15 La2 O5 C8 . . -134.0(3)
O12 La2 O5 La2 . 2_766 -16.3(2)
O5W La2 O5 La2 . 2_766 109.61(17)
O3 La2 O5 La2 . 2_766 -124.05(14)
O8 La2 O5 La2 . 2_766 64.68(13)
O4W La2 O5 La2 . 2_766 -70.09(14)
O4 La2 O5 La2 . 2_766 -136.68(19)
O1 La2 O5 La2 . 2_766 170.45(12)
O5 La2 O5 La2 2_766 2_766 0.0
O7 La2 O5 La2 . 2_766 111.15(14)
C8 La2 O5 La2 . 2_766 -139.3(3)
C15 La2 O5 La2 . 2_766 86.62(13)
O9 La1 O7 C15 . . 47.7(5)
O11 La1 O7 C15 . . 101.5(6)
O1W La1 O7 C15 . . 135.8(6)
O10 La1 O7 C15 . . -55.8(5)
O2W La1 O7 C15 . . -98.9(5)
O3W La1 O7 C15 . . -2.9(6)
O2 La1 O7 C15 . . -165.6(5)
O1 La1 O7 C15 . . -131.5(6)
C1 La1 O7 C15 . . -147.5(5)
O9 La1 O7 La2 . . -177.12(17)
O11 La1 O7 La2 . . -123.4(2)
O1W La1 O7 La2 . . -89.04(14)
O10 La1 O7 La2 . . 79.36(13)
O2W La1 O7 La2 . . 36.2(2)
O3W La1 O7 La2 . . 132.22(15)
O2 La1 O7 La2 . . -30.44(14)
O1 La1 O7 La2 . . 3.70(10)
C1 La1 O7 La2 . . -12.36(13)
O12 La2 O7 C15 . . 34.6(3)
O5W La2 O7 C15 . . 80.4(3)
O3 La2 O7 C15 . . 129.4(3)
O8 La2 O7 C15 . . 2.6(2)
O4W La2 O7 C15 . . -101.5(3)
O4 La2 O7 C15 . . -143.7(3)
O5 La2 O7 C15 . . -98.6(3)
O1 La2 O7 C15 . . 154.3(3)
O5 La2 O7 C15 2_766 . -38.3(3)
C8 La2 O7 C15 . . -122.5(3)
O12 La2 O7 La1 . . -123.50(13)
O5W La2 O7 La1 . . -77.68(14)
O3 La2 O7 La1 . . -28.73(18)
O8 La2 O7 La1 . . -155.5(2)
O4W La2 O7 La1 . . 100.4(3)
O4 La2 O7 La1 . . 58.23(14)
O5 La2 O7 La1 . . 103.30(14)
O1 La2 O7 La1 . . -3.77(10)
O5 La2 O7 La1 2_766 . 163.56(13)
C8 La2 O7 La1 . . 79.39(14)
C15 La2 O7 La1 . . -158.1(3)
O12 La2 O8 C15 . . -158.2(3)
O5W La2 O8 C15 . . -85.7(3)
O3 La2 O8 C15 . . -103.3(3)
O4W La2 O8 C15 . . 142.3(3)
O4 La2 O8 C15 . . 45.1(4)
O5 La2 O8 C15 . . 67.0(3)
O1 La2 O8 C15 . . -28.9(3)
O5 La2 O8 C15 2_766 . 132.2(3)
O7 La2 O8 C15 . . -2.7(3)
C8 La2 O8 C15 . . 56.4(3)
O11 La1 O9 C21 . . -111.5(5)
O1W La1 O9 C21 . . -32.0(5)
O10 La1 O9 C21 . . 109.2(5)
O7 La1 O9 C21 . . 38.3(5)
O2W La1 O9 C21 . . -174.2(5)
O3W La1 O9 C21 . . 173.4(6)
O2 La1 O9 C21 . . -40.9(6)
O1 La1 O9 C21 . . 39.3(6)
C1 La1 O9 C21 . . 6.2(7)
O9 La1 O10 C7 . 2_666 96.7(5)
O11 La1 O10 C7 . 2_666 3.4(6)
O1W La1 O10 C7 . 2_666 179.1(4)
O7 La1 O10 C7 . 2_666 161.7(5)
O2W La1 O10 C7 . 2_666 -44.1(5)
O3W La1 O10 C7 . 2_666 29.7(5)
O2 La1 O10 C7 . 2_666 -100.4(5)
O1 La1 O10 C7 . 2_666 -128.4(5)
C1 La1 O10 C7 . 2_666 -112.2(5)
O9 La1 O11 C21 . 2_655 51.0(5)
O1W La1 O11 C21 . 2_655 -29.6(5)
O10 La1 O11 C21 . 2_655 147.7(4)
O7 La1 O11 C21 . 2_655 2.6(6)
O2W La1 O11 C21 . 2_655 -164.5(5)
O3W La1 O11 C21 . 2_655 122.5(5)
O2 La1 O11 C21 . 2_655 -97.7(5)
O1 La1 O11 C21 . 2_655 -101.5(5)
C1 La1 O11 C21 . 2_655 -101.9(5)
O5W La2 O12 C14 . 2_766 -144.5(4)
O3 La2 O12 C14 . 2_766 138.0(4)
O8 La2 O12 C14 . 2_766 -76.3(4)
O4W La2 O12 C14 . 2_766 62.3(4)
O4 La2 O12 C14 . 2_766 78.1(4)
O5 La2 O12 C14 . 2_766 4.7(4)
O1 La2 O12 C14 . 2_766 176.1(3)
O5 La2 O12 C14 2_766 2_766 -11.2(4)
O7 La2 O12 C14 . 2_766 -99.4(4)
C8 La2 O12 C14 . 2_766 41.0(4)
C15 La2 O12 C14 . 2_766 -85.2(4)
La1 O2 C1 O1 . . -11.4(4)
La1 O2 C1 C2 . . 162.6(3)
La1 O1 C1 O2 . . 11.3(4)
La2 O1 C1 O2 . . -115.2(4)
La1 O1 C1 C2 . . -162.8(3)
La2 O1 C1 C2 . . 70.8(5)
La2 O1 C1 La1 . . -126.4(3)
O9 La1 C1 O2 . . -103.0(3)
O11 La1 C1 O2 . . 10.3(3)
O1W La1 C1 O2 . . -64.1(3)
O10 La1 C1 O2 . . 152.6(3)
O7 La1 C1 O2 . . -132.5(3)
O2W La1 C1 O2 . . 77.3(3)
O3W La1 C1 O2 . . 95.1(3)
O1 La1 C1 O2 . . -169.0(4)
O9 La1 C1 O1 . . 66.0(4)
O11 La1 C1 O1 . . 179.3(2)
O1W La1 C1 O1 . . 104.9(2)
O10 La1 C1 O1 . . -38.3(2)
O7 La1 C1 O1 . . 36.5(2)
O2W La1 C1 O1 . . -113.7(3)
O3W La1 C1 O1 . . -95.8(3)
O2 La1 C1 O1 . . 169.0(4)
O9 La1 C1 C2 . . 162.8(10)
O11 La1 C1 C2 . . -83.9(11)
O1W La1 C1 C2 . . -158.3(11)
O10 La1 C1 C2 . . 58.5(11)
O7 La1 C1 C2 . . 133.3(11)
O2W La1 C1 C2 . . -16.9(11)
O3W La1 C1 C2 . . 0.9(12)
O2 La1 C1 C2 . . -94.2(11)
O1 La1 C1 C2 . . 96.8(12)
O2 C1 C2 C3 . . 12.9(6)
O1 C1 C2 C3 . . -172.8(4)
La1 C1 C2 C3 . . 98.6(11)
O2 C1 C2 C6 . . -162.4(4)
O1 C1 C2 C6 . . 11.8(6)
La1 C1 C2 C6 . . -76.7(12)
C4 N1 C3 C2 . . 1.0(7)
C6 C2 C3 N1 . . 1.4(7)
C1 C2 C3 N1 . . -174.2(4)
C3 N1 C4 C5 . . -1.9(8)
N1 C4 C5 C6 . . 0.3(9)
C4 C5 C6 C2 . . 2.1(8)
C4 C5 C6 C7 . . -176.2(5)
C3 C2 C6 C5 . . -2.9(6)
C1 C2 C6 C5 . . 172.5(4)
C3 C2 C6 C7 . . 175.3(4)
C1 C2 C6 C7 . . -9.4(7)
La2 O3 C7 O10 . 2_666 -101.3(5)
La2 O3 C7 C6 . . 83.1(5)
C5 C6 C7 O3 . . 104.0(5)
C2 C6 C7 O3 . . -74.1(6)
C5 C6 C7 O10 . 2_666 -71.9(6)
C2 C6 C7 O10 . 2_666 110.0(5)
La2 O4 C8 O5 . . 5.2(5)
La2 O4 C8 C9 . . -175.1(4)
La2 O5 C8 O4 . . -5.0(5)
La2 O5 C8 O4 2_766 . 120.8(4)
La2 O5 C8 C9 . . 175.3(4)
La2 O5 C8 C9 2_766 . -59.0(6)
La2 O5 C8 La2 2_766 . 125.7(3)
O12 La2 C8 O4 . . 90.5(3)
O5W La2 C8 O4 . . -80.5(3)
O3 La2 C8 O4 . . 6.8(3)
O8 La2 C8 O4 . . -159.4(3)
O4W La2 C8 O4 . . 69.5(3)
O5 La2 C8 O4 . . 175.1(5)
O1 La2 C8 O4 . . -55.6(3)
O5 La2 C8 O4 2_766 . 138.5(3)
O7 La2 C8 O4 . . -119.7(3)
C15 La2 C8 O4 . . -140.0(3)
O12 La2 C8 O5 . . -84.6(3)
O5W La2 C8 O5 . . 104.4(3)
O3 La2 C8 O5 . . -168.3(2)
O8 La2 C8 O5 . . 25.5(3)
O4W La2 C8 O5 . . -105.6(3)
O4 La2 C8 O5 . . -175.1(5)
O1 La2 C8 O5 . . 129.3(3)
O5 La2 C8 O5 2_766 . -36.6(3)
O7 La2 C8 O5 . . 65.2(3)
C15 La2 C8 O5 . . 44.9(3)
O5 C8 C9 C10 . . 164.1(5)
O4 C8 C9 C13 . . 161.6(4)
O5 C8 C9 C13 . . -18.6(7)
La2 C8 C9 C13 . . 102(4)
C11 N2 C10 C9 . . -4.6(8)
C13 C9 C10 N2 . . 1.0(8)
C8 C9 C10 N2 . . 178.4(5)
C10 N2 C11 C12 . . 3.9(8)
N2 C11 C12 C13 . . 0.3(8)
C11 C12 C13 C9 . . -4.0(7)
C11 C12 C13 C14 . . 176.1(5)
C10 C9 C13 C12 . . 3.3(7)
C8 C9 C13 C12 . . -174.0(4)
C10 C9 C13 C14 . . -176.7(4)
C8 C9 C13 C14 . . 6.0(7)
C12 C13 C14 O6 . . 87.6(6)
C9 C13 C14 O6 . . -92.4(6)
C12 C13 C14 O12 . 2_766 -92.6(5)
C9 C13 C14 O12 . 2_766 87.5(5)
La2 O8 C15 O7 . . 5.2(5)
La2 O8 C15 C16 . . -175.1(3)
La1 O7 C15 O8 . . 135.2(5)
La2 O7 C15 O8 . . -4.7(4)
La1 O7 C15 C16 . . -44.4(8)
La2 O7 C15 C16 . . 175.7(4)
La1 O7 C15 La2 . . 140.0(5)
O12 La2 C15 O8 . . 22.9(3)
O5W La2 C15 O8 . . 84.8(3)
O3 La2 C15 O8 . . 104.4(3)
O4W La2 C15 O8 . . -60.1(4)
O4 La2 C15 O8 . . -144.7(3)
O5 La2 C15 O8 . . -109.9(3)
O1 La2 C15 O8 . . 152.3(3)
O5 La2 C15 O8 2_766 . -42.8(3)
O7 La2 C15 O8 . . 175.1(5)
C8 La2 C15 O8 . . -127.8(3)
O12 La2 C15 O7 . . -152.2(2)
O5W La2 C15 O7 . . -90.3(3)
O3 La2 C15 O7 . . -70.7(3)
O8 La2 C15 O7 . . -175.1(5)
O4W La2 C15 O7 . . 124.8(3)
O4 La2 C15 O7 . . 40.2(3)
O5 La2 C15 O7 . . 75.0(3)
O1 La2 C15 O7 . . -22.8(3)
O5 La2 C15 O7 2_766 . 142.1(3)
C8 La2 C15 O7 . . 57.1(3)
O8 C15 C16 C17 . . -12.8(6)
O7 C15 C16 C17 . . 166.9(5)
O8 C15 C16 C20 . . 163.0(5)
O7 C15 C16 C20 . . -17.4(7)
C20 C16 C17 C18 . . 1.9(8)
C15 C16 C17 C18 . . 178.1(5)
C19 N3 C18 C17 . . 2.8(9)
C16 C17 C18 N3 . . -4.7(9)
C18 N3 C19 C20 . . 1.8(9)
C17 C16 C20 C19 . . 2.4(7)
C15 C16 C20 C19 . . -173.3(4)
C17 C16 C20 C21 . . -172.3(5)
C15 C16 C20 C21 . . 12.0(8)
N3 C19 C20 C16 . . -4.3(8)
N3 C19 C20 C21 . . 171.0(5)
La1 O9 C21 O11 . 2_655 94.0(7)
La1 O9 C21 C20 . . -87.8(7)
C16 C20 C21 O9 . . 47.2(8)
C19 C20 C21 O9 . . -127.5(5)
C16 C20 C21 O11 . 2_655 -134.4(5)
C19 C20 C21 O11 . 2_655 50.8(7)
