#------------------------------------------------------------------------------
#$Date: 2017-03-25 08:15:39 +0200 (Sat, 25 Mar 2017) $
#$Revision: 194499 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/79/7227934.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_7227934
loop_
_publ_author_name
'Tan, Xiao-Feng'
'Zhou, Jian'
'Zou, Hua-Hong'
'Fu, Lianshe'
'Tang, Qiuling'
'Wang, Peng'
_publ_section_title
;
 A series of lanthanide glutarates: lanthanide contraction effect on
 crystal frameworks of lanthanide glutarates
;
_journal_issue                   29
_journal_name_full               'RSC Adv.'
_journal_page_first              17934
_journal_paper_doi               10.1039/C7RA01552F
_journal_volume                  7
_journal_year                    2017
_chemical_formula_moiety         'C15 H24 La2 O15, 5(H2 O)'
_chemical_formula_sum            'C15 H34 La2 O20'
_chemical_formula_weight         812.24
_chemical_name_systematic
; 
 ? 
;
_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           SHELXL-97
_audit_update_record
;
2017-01-21 deposited with the CCDC.
2017-03-15 downloaded from the CCDC.
;
_cell_angle_alpha                103.349(16)
_cell_angle_beta                 104.110(9)
_cell_angle_gamma                98.526(10)
_cell_formula_units_Z            2
_cell_length_a                   9.076(2)
_cell_length_b                   9.867(3)
_cell_length_c                   16.303(4)
_cell_measurement_reflns_used    4781
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.10
_cell_measurement_theta_min      2.37
_cell_volume                     1344.9(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       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  0.0575
_diffrn_reflns_av_sigmaI/netI    0.0243
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            49759
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    3.219
_exptl_absorpt_correction_T_max  0.7828
_exptl_absorpt_correction_T_min  0.6987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.006
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             796
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.400
_refine_diff_density_min         -1.157
_refine_diff_density_rms         0.125
_refine_ls_extinction_coef       0.0081(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.180
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     342
_refine_ls_number_reflns         4781
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.180
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0281
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0415P)²+2.7318P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0769
_refine_ls_wR_factor_ref         0.0791
_reflns_number_gt                4548
_reflns_number_total             4781
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ra01552f2.cif
_cod_data_source_block           3
_cod_original_cell_volume        1345.0(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7227934
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
La1 La 0.69213(2) 0.45144(2) 0.598112(12) 0.01385(10) Uani 1 1 d .
La2 La 0.84842(2) 0.42670(2) 0.864327(12) 0.01506(10) Uani 1 1 d .
O1W O 1.0202(4) 0.6711(4) 0.8933(2) 0.0401(8) Uani 1 1 d .
H1WB H 1.0711 0.6683 0.8558 0.048 Uiso 1 1 d R
H1WC H 1.0848 0.6945 0.9444 0.048 Uiso 1 1 d R
O1 O 0.6981(4) 0.2153(3) 0.7428(2) 0.0414(8) Uani 1 1 d .
O2W O 0.7914(4) 0.2230(3) 0.5464(2) 0.0323(7) Uani 1 1 d .
H2WB H 0.8546 0.2074 0.5893 0.039 Uiso 1 1 d R
H2WC H 0.8363 0.2300 0.5071 0.039 Uiso 1 1 d R
O2 O 0.5332(4) 0.2580(3) 0.6325(2) 0.0353(7) Uani 1 1 d .
O3 O 0.7621(3) -0.2747(3) 0.64299(18) 0.0273(6) Uani 1 1 d .
O3W O 0.7649(4) 0.4550(4) 0.4585(2) 0.0331(7) Uani 1 1 d .
O4 O 0.5595(3) -0.3580(3) 0.52672(16) 0.0202(5) Uani 1 1 d .
O4W O 0.8414(6) -0.0232(6) 0.9405(4) 0.0929(16) Uani 1 1 d .
H4WC H 0.8180 0.0566 0.9390 0.111 Uiso 1 1 d R
H4WD H 0.8795 -0.0506 0.8984 0.111 Uiso 1 1 d R
O5 O 0.7584(3) 0.2440(3) 0.94335(19) 0.0269(6) Uani 1 1 d .
O5W O 0.9728(6) -0.1267(5) 0.8024(3) 0.0757(14) Uani 1 1 d .
H5WC H 0.9078 -0.1703 0.7526 0.091 Uiso 1 1 d R
H5WD H 0.9895 -0.1869 0.8315 0.091 Uiso 1 1 d R
O6 O 0.5833(3) 0.3571(3) 0.8898(2) 0.0324(7) Uani 1 1 d .
O6W O 0.1998(5) 0.2194(5) 0.5774(3) 0.0682(12) Uani 1 1 d .
H6WA H 0.2923 0.2672 0.5902 0.082 Uiso 1 1 d R
H6WD H 0.1827 0.1454 0.5346 0.082 Uiso 1 1 d R
O7 O 0.1082(3) 0.4269(3) 0.97591(18) 0.0262(6) Uani 1 1 d .
O7W O 0.0079(5) 0.1065(4) 0.6634(2) 0.0508(9) Uani 1 1 d .
H7WC H 0.0246 0.1556 0.7163 0.061 Uiso 1 1 d R
H7WD H 0.0706 0.1473 0.6409 0.061 Uiso 1 1 d R
O8 O 0.0446(3) 0.2608(3) 0.85126(18) 0.0328(7) Uani 1 1 d .
O8W O 0.9469(5) 0.1772(4) 0.4147(3) 0.0564(10) Uani 1 1 d .
H8WC H 0.9586 0.2546 0.4001 0.068 Uiso 1 1 d R
H8WD H 1.0186 0.1867 0.4616 0.068 Uiso 1 1 d R
O9 O 0.6818(3) 0.5521(3) 0.7778(2) 0.0284(6) Uani 1 1 d .
O10 O 0.4860(3) 0.5471(3) 0.66773(17) 0.0234(6) Uani 1 1 d .
O11 O -0.0758(3) 0.4445(3) 0.72570(18) 0.0267(6) Uani 1 1 d .
O12 O 0.0021(3) 0.5417(3) 0.63185(19) 0.0282(6) Uani 1 1 d .
C1 C 0.5718(4) 0.1837(4) 0.6833(2) 0.0202(8) Uani 1 1 d .
C2 C 0.4583(5) 0.0484(4) 0.6722(3) 0.0319(9) Uani 1 1 d .
H2A H 0.3774 0.0275 0.6169 0.038 Uiso 1 1 calc R
H2B H 0.4095 0.0631 0.7193 0.038 Uiso 1 1 calc R
C3 C 0.5334(6) -0.0791(4) 0.6728(3) 0.0331(10) Uani 1 1 d .
H3A H 0.6093 -0.0614 0.7296 0.040 Uiso 1 1 calc R
H3B H 0.4543 -0.1626 0.6649 0.040 Uiso 1 1 calc R
C4 C 0.6130(5) -0.1086(4) 0.6010(3) 0.0257(8) Uani 1 1 d .
H4A H 0.5459 -0.1027 0.5463 0.031 Uiso 1 1 calc R
H4B H 0.7087 -0.0375 0.6168 0.031 Uiso 1 1 calc R
C5 C 0.6486(4) -0.2545(4) 0.5888(2) 0.0182(7) Uani 1 1 d .
C6 C 0.6177(4) 0.2572(4) 0.9198(2) 0.0222(8) Uani 1 1 d .
C7 C 0.4925(5) 0.1436(4) 0.9256(3) 0.0321(10) Uani 1 1 d .
H7A H 0.5125 0.1417 0.9865 0.039 Uiso 1 1 calc R
H7B H 0.5005 0.0517 0.8917 0.039 Uiso 1 1 calc R
C8 C 0.3257(5) 0.1624(4) 0.8929(3) 0.0309(9) Uani 1 1 d .
H8A H 0.3114 0.1844 0.8369 0.037 Uiso 1 1 calc R
H8B H 0.2535 0.0734 0.8835 0.037 Uiso 1 1 calc R
C9 C 0.2889(5) 0.2800(5) 0.9575(3) 0.0282(9) Uani 1 1 d .
H9A H 0.2874 0.2497 1.0099 0.034 Uiso 1 1 calc R
H9B H 0.3726 0.3636 0.9747 0.034 Uiso 1 1 calc R
C10 C 0.1385(4) 0.3222(4) 0.9249(2) 0.0193(7) Uani 1 1 d .
C11 C 0.5500(4) 0.5787(4) 0.7489(2) 0.0176(7) Uani 1 1 d .
C12 C 0.4742(5) 0.6530(5) 0.8133(3) 0.0271(9) Uani 1 1 d .
H12A H 0.5339 0.7501 0.8404 0.032 Uiso 1 1 calc R
H12B H 0.4795 0.6056 0.8595 0.032 Uiso 1 1 calc R
C13 C 0.3051(4) 0.6579(4) 0.7745(3) 0.0257(8) Uani 1 1 d .
H13A H 0.2953 0.6926 0.7228 0.031 Uiso 1 1 calc R
H13B H 0.2725 0.7233 0.8173 0.031 Uiso 1 1 calc R
C14 C 0.1998(4) 0.5092(5) 0.7490(3) 0.0281(9) Uani 1 1 d .
H14A H 0.2422 0.4420 0.7129 0.034 Uiso 1 1 calc R
H14B H 0.2011 0.4804 0.8021 0.034 Uiso 1 1 calc R
C15 C 0.0342(4) 0.5010(4) 0.6998(2) 0.0202(8) Uani 1 1 d .
H3WB H 0.681(7) 0.445(6) 0.411(4) 0.047(15) Uiso 1 1 d .
H3WA H 0.837(7) 0.448(6) 0.446(3) 0.035(15) Uiso 1 1 d .
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
O2 La1 O3W 129.84(12) . .
O2 La1 O4 72.50(10) . 2_656
O3W La1 O4 73.83(10) . 2_656
O2 La1 O3 138.62(10) . 1_565
O3W La1 O3 87.97(11) . 1_565
O4 La1 O3 110.46(8) 2_656 1_565
O2 La1 O2W 73.62(10) . .
O3W La1 O2W 71.20(11) . .
O4 La1 O2W 91.44(9) 2_656 .
O3 La1 O2W 144.49(10) 1_565 .
O2 La1 O11 88.12(10) . 1_655
O3W La1 O11 113.07(10) . 1_655
O4 La1 O11 157.73(9) 2_656 1_655
O3 La1 O11 91.27(9) 1_565 1_655
O2W La1 O11 72.18(10) . 1_655
O2 La1 O10 69.60(10) . .
O3W La1 O10 134.54(10) . .
O4 La1 O10 76.45(9) 2_656 .
O3 La1 O10 71.23(10) 1_565 .
O2W La1 O10 143.19(10) . .
O11 La1 O10 107.50(9) 1_655 .
O2 La1 O12 132.71(10) . 1_655
O3W La1 O12 68.76(10) . 1_655
O4 La1 O12 142.54(9) 2_656 1_655
O3 La1 O12 70.60(9) 1_565 1_655
O2W La1 O12 75.06(10) . 1_655
O11 La1 O12 48.63(9) 1_655 1_655
O10 La1 O12 133.50(10) . 1_655
O2 La1 O4 120.97(10) . 1_565
O3W La1 O4 70.70(10) . 1_565
O4 La1 O4 61.84(9) 2_656 1_565
O3 La1 O4 48.88(8) 1_565 1_565
O2W La1 O4 138.20(9) . 1_565
O11 La1 O4 140.13(9) 1_655 1_565
O10 La1 O4 65.13(8) . 1_565
O12 La1 O4 106.01(8) 1_655 1_565
O2 La1 O9 71.50(10) . .
O3W La1 O9 158.64(11) . .
O4 La1 O9 119.87(8) 2_656 .
O3 La1 O9 72.15(9) 1_565 .
O2W La1 O9 121.36(9) . .
O11 La1 O9 61.15(8) 1_655 .
O10 La1 O9 46.39(8) . .
O12 La1 O9 96.56(8) 1_655 .
O4 La1 O9 100.26(8) 1_565 .
O2 La1 C5 131.93(10) . 1_565
O3W La1 C5 80.67(11) . 1_565
O4 La1 C5 86.15(9) 2_656 1_565
O3 La1 C5 24.32(9) 1_565 1_565
O2W La1 C5 151.28(10) . 1_565
O11 La1 C5 115.50(10) 1_655 1_565
O10 La1 C5 63.64(9) . 1_565
O12 La1 C5 89.65(9) 1_655 1_565
O4 La1 C5 24.77(9) 1_565 1_565
O9 La1 C5 83.92(9) . 1_565
O2 La1 C15 110.77(11) . 1_655
O3W La1 C15 90.54(10) . 1_655
O4 La1 C15 160.09(9) 2_656 1_655
O3 La1 C15 80.53(9) 1_565 1_655
O2W La1 C15 71.52(10) . 1_655
O11 La1 C15 24.54(10) 1_655 1_655
O10 La1 C15 123.38(9) . 1_655
O12 La1 C15 24.10(9) 1_655 1_655
O4 La1 C15 125.08(9) 1_565 1_655
O9 La1 C15 78.82(9) . 1_655
C5 La1 C15 103.74(10) 1_565 1_655
O1 La2 O9 82.98(11) . .
O1 La2 O1W 141.23(12) . .
O9 La2 O1W 75.50(10) . .
O1 La2 O11 71.53(11) . 1_655
O9 La2 O11 67.82(10) . 1_655
O1W La2 O11 70.58(11) . 1_655
O1 La2 O6 72.75(11) . .
O9 La2 O6 76.59(10) . .
O1W La2 O6 130.46(11) . .
O11 La2 O6 131.73(9) 1_655 .
O1 La2 O7 147.16(11) . 2_667
O9 La2 O7 102.78(10) . 2_667
O1W La2 O7 70.24(10) . 2_667
O11 La2 O7 140.82(10) 1_655 2_667
O6 La2 O7 77.19(10) . 2_667
O1 La2 O5 76.09(11) . .
O9 La2 O5 126.61(9) . .
O1W La2 O5 142.29(10) . .
O11 La2 O5 142.39(10) 1_655 .
O6 La2 O5 50.46(9) . .
O7 La2 O5 74.70(10) 2_667 .
O1 La2 O7 122.81(10) . 1_655
O9 La2 O7 150.33(10) . 1_655
O1W La2 O7 74.93(10) . 1_655
O11 La2 O7 104.20(9) 1_655 1_655
O6 La2 O7 122.27(9) . 1_655
O7 La2 O7 64.48(10) 2_667 1_655
O5 La2 O7 77.84(9) . 1_655
O1 La2 O8 75.87(10) . 1_655
O9 La2 O8 141.55(10) . 1_655
O1W La2 O8 101.85(11) . 1_655
O11 La2 O8 75.10(10) 1_655 1_655
O6 La2 O8 125.05(10) . 1_655
O7 La2 O8 112.44(9) 2_667 1_655
O5 La2 O8 78.94(10) . 1_655
O7 La2 O8 49.54(9) 1_655 1_655
O1 La2 C6 69.50(12) . .
O9 La2 C6 100.82(10) . .
O1W La2 C6 145.72(11) . .
O11 La2 C6 140.47(10) 1_655 .
O6 La2 C6 25.04(10) . .
O7 La2 C6 77.67(10) 2_667 .
O5 La2 C6 25.79(10) . .
O7 La2 C6 102.09(10) 1_655 .
O8 La2 C6 101.26(11) 1_655 .
O1 La2 C10 99.26(11) . 1_655
O9 La2 C10 154.82(10) . 1_655
O1W La2 C10 88.01(11) . 1_655
O11 La2 C10 88.95(9) 1_655 1_655
O6 La2 C10 128.19(9) . 1_655
O7 La2 C10 88.95(9) 2_667 1_655
O5 La2 C10 77.77(9) . 1_655
O7 La2 C10 25.14(9) 1_655 1_655
O8 La2 C10 24.41(9) 1_655 1_655
C6 La2 C10 103.44(10) . 1_655
La2 O1W H1WB 109.6 . .
La2 O1W H1WC 109.7 . .
H1WB O1W H1WC 108.2 . .
C1 O1 La2 136.5(3) . .
La1 O2W H2WB 110.9 . .
La1 O2W H2WC 110.9 . .
H2WB O2W H2WC 109.0 . .
C1 O2 La1 130.4(3) . .
C5 O3 La1 98.4(2) . 1_545
La1 O3W H3WB 114(3) . .
La1 O3W H3WA 132(4) . .
H3WB O3W H3WA 113(5) . .
C5 O4 La1 148.2(2) . 2_656
C5 O4 La1 91.5(2) . 1_545
La1 O4 La1 118.16(9) 2_656 1_545
H4WC O4W H4WD 108.5 . .
C6 O5 La2 92.0(2) . .
H5WC O5W H5WD 108.3 . .
C6 O6 La2 94.3(2) . .
H6WA O6W H6WD 110.8 . .
C10 O7 La2 146.6(2) . 2_667
C10 O7 La2 94.9(2) . 1_455
La2 O7 La2 115.52(10) 2_667 1_455
H7WC O7W H7WD 108.6 . .
C10 O8 La2 95.7(2) . 1_455
H8WC O8W H8WD 108.3 . .
C11 O9 La2 150.0(3) . .
C11 O9 La1 89.2(2) . .
La2 O9 La1 106.09(10) . .
C11 O10 La1 104.0(2) . .
C15 O11 La2 142.4(2) . 1_455
C15 O11 La1 97.9(2) . 1_455
La2 O11 La1 113.29(10) 1_455 1_455
C15 O12 La1 93.8(2) . 1_455
O2 C1 O1 124.1(4) . .
O2 C1 C2 117.6(4) . .
O1 C1 C2 118.3(4) . .
C1 C2 C3 113.2(4) . .
C1 C2 H2A 108.9 . .
C3 C2 H2A 108.9 . .
C1 C2 H2B 108.9 . .
C3 C2 H2B 108.9 . .
H2A C2 H2B 107.7 . .
C4 C3 C2 112.1(3) . .
C4 C3 H3A 109.2 . .
C2 C3 H3A 109.2 . .
C4 C3 H3B 109.2 . .
C2 C3 H3B 109.2 . .
H3A C3 H3B 107.9 . .
C5 C4 C3 110.0(3) . .
C5 C4 H4A 109.7 . .
C3 C4 H4A 109.7 . .
C5 C4 H4B 109.7 . .
C3 C4 H4B 109.7 . .
H4A C4 H4B 108.2 . .
O3 C5 O4 120.2(3) . .
O3 C5 C4 119.8(3) . .
O4 C5 C4 119.8(3) . .
O3 C5 La1 57.30(18) . 1_545
O4 C5 La1 63.76(19) . 1_545
C4 C5 La1 167.4(3) . 1_545
O6 C6 O5 121.4(4) . .
O6 C6 C7 120.7(3) . .
O5 C6 C7 117.8(3) . .
O6 C6 La2 60.7(2) . .
O5 C6 La2 62.2(2) . .
C7 C6 La2 165.3(3) . .
C6 C7 C8 115.2(4) . .
C6 C7 H7A 108.5 . .
C8 C7 H7A 108.5 . .
C6 C7 H7B 108.5 . .
C8 C7 H7B 108.5 . .
H7A C7 H7B 107.5 . .
C9 C8 C7 112.1(4) . .
C9 C8 H8A 109.2 . .
C7 C8 H8A 109.2 . .
C9 C8 H8B 109.2 . .
C7 C8 H8B 109.2 . .
H8A C8 H8B 107.9 . .
C10 C9 C8 115.8(3) . .
C10 C9 H9A 108.3 . .
C8 C9 H9A 108.3 . .
C10 C9 H9B 108.3 . .
C8 C9 H9B 108.3 . .
H9A C9 H9B 107.4 . .
O8 C10 O7 119.8(3) . .
O8 C10 C9 122.8(3) . .
O7 C10 C9 117.4(3) . .
O8 C10 La2 59.89(19) . 1_455
O7 C10 La2 59.94(19) . 1_455
C9 C10 La2 176.3(3) . 1_455
O10 C11 O9 120.3(3) . .
O10 C11 C12 120.7(3) . .
O9 C11 C12 119.0(3) . .
C11 C12 C13 115.4(3) . .
C11 C12 H12A 108.4 . .
C13 C12 H12A 108.4 . .
C11 C12 H12B 108.4 . .
C13 C12 H12B 108.4 . .
H12A C12 H12B 107.5 . .
C12 C13 C14 110.6(3) . .
C12 C13 H13A 109.5 . .
C14 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
C14 C13 H13B 109.5 . .
H13A C13 H13B 108.1 . .
C15 C14 C13 113.9(3) . .
C15 C14 H14A 108.8 . .
C13 C14 H14A 108.8 . .
C15 C14 H14B 108.8 . .
C13 C14 H14B 108.8 . .
H14A C14 H14B 107.7 . .
O12 C15 O11 119.5(3) . .
O12 C15 C14 121.2(3) . .
O11 C15 C14 119.1(3) . .
O12 C15 La1 62.07(19) . 1_455
O11 C15 La1 57.51(19) . 1_455
C14 C15 La1 174.1(3) . 1_455
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
La1 O2 2.472(3) .
La1 O3W 2.527(3) .
La1 O4 2.540(3) 2_656
La1 O3 2.568(3) 1_565
La1 O2W 2.588(3) .
La1 O11 2.596(3) 1_655
La1 O10 2.597(3) .
La1 O12 2.699(3) 1_655
La1 O4 2.709(3) 1_565
La1 O9 2.897(3) .
La1 C5 3.019(4) 1_565
La1 C15 3.048(4) 1_655
La2 O1 2.463(3) .
La2 O9 2.476(3) .
La2 O1W 2.543(3) .
La2 O11 2.553(3) 1_655
La2 O6 2.562(3) .
La2 O7 2.573(3) 2_667
La2 O5 2.593(3) .
La2 O7 2.603(3) 1_655
La2 O8 2.605(3) 1_655
La2 C6 2.930(4) .
La2 C10 2.996(4) 1_655
O1W H1WB 0.8501 .
O1W H1WC 0.8500 .
O1 C1 1.251(5) .
O2W H2WB 0.8500 .
O2W H2WC 0.8499 .
O2 C1 1.249(5) .
O3 C5 1.257(5) .
O3 La1 2.568(3) 1_545
O3W H3WB 0.92(6) .
O3W H3WA 0.74(6) .
O4 C5 1.265(4) .
O4 La1 2.540(3) 2_656
O4 La1 2.709(3) 1_545
O4W H4WC 0.8500 .
O4W H4WD 0.8500 .
O5 C6 1.276(5) .
O5W H5WC 0.8500 .
O5W H5WD 0.8500 .
O6 C6 1.244(5) .
O6W H6WA 0.8499 .
O6W H6WD 0.8502 .
O7 C10 1.278(5) .
O7 La2 2.573(3) 2_667
O7 La2 2.603(3) 1_455
O7W H7WC 0.8500 .
O7W H7WD 0.8499 .
O8 C10 1.244(5) .
O8 La2 2.605(3) 1_455
O8W H8WC 0.8500 .
O8W H8WD 0.8500 .
O9 C11 1.264(5) .
O10 C11 1.252(5) .
O11 C15 1.278(5) .
O11 La2 2.553(3) 1_455
O11 La1 2.596(3) 1_455
O12 C15 1.248(5) .
O12 La1 2.699(3) 1_455
C1 C2 1.505(6) .
C2 C3 1.517(6) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 C4 1.515(6) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 C5 1.501(5) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 La1 3.019(4) 1_545
C6 C7 1.510(6) .
C7 C8 1.532(6) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 C9 1.513(6) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C10 1.496(5) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 La2 2.996(4) 1_455
C11 C12 1.503(5) .
C12 C13 1.523(5) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 C14 1.532(6) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 C15 1.502(5) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 La1 3.048(4) 1_455
