#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:31:37 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179583 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/48/4504888.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_4504888
loop_
_publ_author_name
'Zhang, Zheng-Hua'
'Shen, Zhong-Liang'
'Okamura, Taka-aki'
'Zhu, Hui-Fang'
'Sun, Wei-Yin'
'Ueyama, Norikazu'
_publ_section_title
;
 Syntheses and Structures of Two Series of Coordination Frameworks Based
 on the Assembly of 1,3,5-Benzenetriacetic Acid with Lanthanide Metal
 Salts
;
_journal_issue                   3
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1191
_journal_paper_doi               10.1021/cg049600q
_journal_volume                  5
_journal_year                    2005
_chemical_formula_moiety         'C24 H28.28 La2 O17.14 '
_chemical_formula_sum            'C24 H28.28 La2 O17.14'
_chemical_formula_weight         868.81
_chemical_name_systematic
; 
[La2(bta)2(H2O)3]-2.14(H2O) 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_cell_angle_alpha                119.12(5)
_cell_angle_beta                 98.44(6)
_cell_angle_gamma                108.27(4)
_cell_formula_units_Z            2
_cell_length_a                   11.857(8)
_cell_length_b                   12.554(8)
_cell_length_c                   12.515(8)
_cell_measurement_reflns_used    12608
_cell_measurement_temperature    200
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     1441(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_sigmaI/netI    0.0470
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14574
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.22
_exptl_absorpt_coefficient_mu    3.004
_exptl_absorpt_correction_T_max  0.741
_exptl_absorpt_correction_T_min  0.088
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.002
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             847
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.700
_refine_diff_density_min         -0.744
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.921
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         6600
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.921
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_gt           0.0225
_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)+(0.0242P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0478
_refine_ls_wR_factor_ref         0.0492
_reflns_number_gt                5259
_reflns_number_total             6600
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg049600qsi20041127_080139.cif
_cod_data_source_block           2a
_cod_original_cell_volume        1441.3(16)
_cod_original_sg_symbol_H-M      'P -1         '
_cod_database_code               4504888
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 0.479746(15) 0.011026(15) 0.177948(15) 0.01209(4) Uani 1 1 d .
La2 La 0.197149(16) -0.235929(16) 0.243904(15) 0.01532(5) Uani 1 1 d .
O1 O 0.5926(2) 0.1615(2) 0.4158(2) 0.0240(5) Uani 1 1 d .
O2 O 0.3315(2) -0.2830(2) 0.36772(19) 0.0205(4) Uani 1 1 d .
O3 O 0.4276(2) 0.1980(2) 0.2035(2) 0.0284(5) Uani 1 1 d .
O4 O 0.4710(2) 0.1133(2) 0.0232(2) 0.0199(4) Uani 1 1 d .
O5 O 0.2666(2) -0.1465(2) -0.0029(2) 0.0211(4) Uani 1 1 d .
O6 O 0.1098(2) -0.2733(2) 0.0243(2) 0.0206(4) Uani 1 1 d .
O7 O 0.3050(2) -0.0002(2) 0.2782(2) 0.0194(4) Uani 1 1 d .
O8 O 0.1159(2) -0.0498(2) 0.2940(2) 0.0273(5) Uani 1 1 d .
O9 O 0.6051(2) -0.1109(2) 0.2351(2) 0.0217(5) Uani 1 1 d .
O10 O 0.3983(2) -0.1983(2) 0.1876(2) 0.0219(5) Uani 1 1 d .
O11 O 0.0597(2) -0.3609(3) 0.3329(2) 0.0289(5) Uani 1 1 d .
O12 O -0.0433(2) -0.3682(2) 0.1664(2) 0.0253(5) Uani 1 1 d .
O13 O 0.6966(2) 0.1742(2) 0.2245(2) 0.0270(5) Uani 1 1 d .
O14 O 0.1631(2) -0.4777(2) 0.0900(2) 0.0262(5) Uani 1 1 d .
O15 O 0.2557(3) -0.0646(3) 0.4863(2) 0.0478(8) Uani 1 1 d .
O16 O 0.4256(16) -0.0250(16) 0.4668(18) 0.035(6) Uani 0.140(9) 1 d P
O17 O 0.9056(3) 0.2389(4) 0.4012(3) 0.0608(9) Uani 1 1 d .
O18 O 0.1084(4) 0.0202(4) 0.6683(5) 0.115(2) Uani 1 1 d .
C1 C 0.7335(3) 0.5332(3) 0.6668(3) 0.0199(6) Uani 1 1 d .
C2 C 0.6562(3) 0.5723(3) 0.7364(3) 0.0191(6) Uani 1 1 d .
H1 H 0.5664 0.5190 0.6962 0.023 Uiso 1 1 calc R
C3 C 0.7090(3) 0.6890(3) 0.8646(3) 0.0163(6) Uani 1 1 d .
C4 C 0.8407(3) 0.7667(3) 0.9218(3) 0.0193(6) Uani 1 1 d .
H2 H 0.8775 0.8447 1.0097 0.023 Uiso 1 1 calc R
C5 C 0.9189(3) 0.7319(3) 0.8524(3) 0.0198(6) Uani 1 1 d .
C6 C 0.8646(3) 0.6138(3) 0.7253(3) 0.0209(6) Uani 1 1 d .
H3 H 0.9178 0.5880 0.6782 0.025 Uiso 1 1 calc R
C11 C 0.6732(4) 0.4026(3) 0.5298(3) 0.0291(8) Uani 1 1 d .
H4 H 0.5934 0.3954 0.4828 0.035 Uiso 1 1 calc R
H5 H 0.7316 0.4082 0.4817 0.035 Uiso 1 1 calc R
C12 C 0.6430(3) 0.2745(3) 0.5269(3) 0.0174(6) Uani 1 1 d .
C31 C 0.6238(3) 0.7336(3) 0.9372(3) 0.0219(6) Uani 1 1 d .
H6 H 0.6727 0.7917 1.0327 0.026 Uiso 1 1 calc R
H7 H 0.5518 0.6522 0.9175 0.026 Uiso 1 1 calc R
C32 C 0.4280(3) 0.1881(3) 0.0999(3) 0.0167(6) Uani 1 1 d .
C51 C 1.0602(3) 0.8251(4) 0.9112(4) 0.0295(8) Uani 1 1 d .
H8 H 1.0727 0.9188 0.9740 0.035 Uiso 1 1 calc R
H9 H 1.0872 0.8242 0.8397 0.035 Uiso 1 1 calc R
C52 C 0.1499(3) -0.2032(3) -0.0185(3) 0.0159(6) Uani 1 1 d .
C101 C 0.2722(3) 0.2594(3) 0.5127(3) 0.0172(6) Uani 1 1 d .
C102 C 0.3633(3) 0.2559(3) 0.5936(3) 0.0165(6) Uani 1 1 d .
H10 H 0.4064 0.2031 0.5561 0.020 Uiso 1 1 calc R
C103 C 0.3921(3) 0.3290(3) 0.7291(3) 0.0162(6) Uani 1 1 d .
C104 C 0.3270(3) 0.4045(3) 0.7825(3) 0.0175(6) Uani 1 1 d .
H11 H 0.3431 0.4511 0.8739 0.021 Uiso 1 1 calc R
C105 C 0.2387(3) 0.4130(3) 0.7043(3) 0.0168(6) Uani 1 1 d .
C106 C 0.2119(3) 0.3407(3) 0.5699(3) 0.0172(6) Uani 1 1 d .
H12 H 0.1520 0.3465 0.5161 0.021 Uiso 1 1 calc R
C111 C 0.2413(3) 0.1806(3) 0.3652(3) 0.0216(6) Uani 1 1 d .
H13 H 0.1645 0.1815 0.3228 0.026 Uiso 1 1 calc R
H14 H 0.3129 0.2258 0.3466 0.026 Uiso 1 1 calc R
C112 C 0.2181(3) 0.0345(3) 0.3078(3) 0.0183(6) Uani 1 1 d .
C131 C 0.5011(3) 0.3383(3) 0.8182(3) 0.0193(6) Uani 1 1 d .
H15 H 0.5063 0.3956 0.9095 0.023 Uiso 1 1 calc R
H16 H 0.5810 0.3865 0.8117 0.023 Uiso 1 1 calc R
C132 C 0.5036(3) -0.2059(3) 0.2065(3) 0.0168(6) Uani 1 1 d .
C151 C 0.1681(3) 0.4961(3) 0.7634(3) 0.0208(6) Uani 1 1 d .
H17 H 0.2204 0.5709 0.8564 0.025 Uiso 1 1 calc R
H18 H 0.1520 0.5367 0.7155 0.025 Uiso 1 1 calc R
C152 C -0.0432(3) -0.4041(3) 0.2460(3) 0.0190(6) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
La La -0.2871 2.4523 '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'
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'
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
O1 La1 O3 85.74(10) . .
O1 La1 O13 71.68(11) . .
O3 La1 O13 82.10(10) . .
O1 La1 O5 145.35(9) . .
O3 La1 O5 85.59(10) . .
O13 La1 O5 139.67(9) . .
O1 La1 O4 137.62(9) . 2_655
O3 La1 O4 115.55(8) . 2_655
O13 La1 O4 75.46(11) . 2_655
O5 La1 O4 75.67(10) . 2_655
O1 La1 O10 91.16(10) . .
O3 La1 O10 141.25(8) . .
O13 La1 O10 133.20(8) . .
O5 La1 O10 75.33(9) . .
O4 La1 O10 92.26(9) 2_655 .
O1 La1 O7 74.45(10) . .
O3 La1 O7 75.16(8) . .
O13 La1 O7 140.24(8) . .
O5 La1 O7 70.91(9) . .
O4 La1 O7 144.00(9) 2_655 .
O10 La1 O7 66.84(8) . .
O1 La1 O9 74.52(9) . .
O3 La1 O9 158.64(8) . .
O13 La1 O9 83.98(9) . .
O5 La1 O9 115.32(9) . .
O4 La1 O9 76.11(8) 2_655 .
O10 La1 O9 49.26(8) . .
O7 La1 O9 106.46(8) . .
O1 La1 O4 121.74(9) . .
O3 La1 O4 48.62(7) . .
O13 La1 O4 68.45(9) . .
O5 La1 O4 74.62(9) . .
O4 La1 O4 66.94(8) 2_655 .
O10 La1 O4 146.85(8) . .
O7 La1 O4 115.02(7) . .
O9 La1 O4 138.05(7) . .
O1 La1 C132 84.58(10) . .
O3 La1 C132 162.55(8) . .
O13 La1 C132 108.42(9) . .
O5 La1 C132 94.20(10) . .
O4 La1 C132 81.12(9) 2_655 .
O10 La1 C132 25.00(8) . .
O7 La1 C132 88.25(8) . .
O9 La1 C132 24.52(8) . .
O4 La1 C132 147.81(7) . .
O1 La1 C32 105.44(10) . .
O3 La1 C32 23.80(8) . .
O13 La1 C32 76.37(9) . .
O5 La1 C32 77.02(10) . .
O4 La1 C32 91.80(9) 2_655 .
O10 La1 C32 150.08(8) . .
O7 La1 C32 93.41(8) . .
O9 La1 C32 159.05(8) . .
O4 La1 C32 25.03(7) . .
C132 La1 C32 169.94(8) . .
O2 La2 O14 72.37(10) . .
O2 La2 O15 71.52(10) . .
O14 La2 O15 139.21(9) . .
O2 La2 O6 145.52(7) . .
O14 La2 O6 79.81(10) . .
O15 La2 O6 140.41(9) . .
O2 La2 O12 117.73(9) . .
O14 La2 O12 78.50(11) . .
O15 La2 O12 102.31(13) . .
O6 La2 O12 74.76(10) . .
O2 La2 O10 74.31(8) . .
O14 La2 O10 78.17(10) . .
O15 La2 O10 109.22(12) . .
O6 La2 O10 80.47(9) . .
O12 La2 O10 148.47(8) . .
O2 La2 O7 115.75(10) . .
O14 La2 O7 138.44(8) . .
O15 La2 O7 75.81(11) . .
O6 La2 O7 73.41(10) . .
O12 La2 O7 122.43(8) . .
O10 La2 O7 66.64(8) . .
O2 La2 O8 137.79(8) . .
O14 La2 O8 147.96(8) . .
O15 La2 O8 66.49(10) . .
O6 La2 O8 74.66(9) . .
O12 La2 O8 76.39(10) . .
O10 La2 O8 115.55(8) . .
O7 La2 O8 49.54(8) . .
O2 La2 O11 70.64(9) . .
O14 La2 O11 78.75(10) . .
O15 La2 O11 71.92(12) . .
O6 La2 O11 123.63(10) . .
O12 La2 O11 50.13(8) . .
O10 La2 O11 142.43(7) . .
O7 La2 O11 142.76(7) . .
O8 La2 O11 99.59(9) . .
O2 La2 O16 57.5(3) . .
O14 La2 O16 124.0(4) . .
O15 La2 O16 42.9(4) . .
O6 La2 O16 130.8(3) . .
O12 La2 O16 145.1(4) . .
O10 La2 O16 66.4(4) . .
O7 La2 O16 60.7(3) . .
O8 La2 O16 87.7(4) . .
O11 La2 O16 104.2(4) . .
O2 La2 C152 93.77(10) . .
O14 La2 C152 76.31(10) . .
O15 La2 C152 87.74(13) . .
O6 La2 C152 99.10(11) . .
O12 La2 C152 25.19(8) . .
O10 La2 C152 154.11(7) . .
O7 La2 C152 138.38(8) . .
O8 La2 C152 88.85(9) . .
O11 La2 C152 24.99(8) . .
O16 La2 C152 126.5(4) . .
O2 La2 C112 128.55(10) . .
O14 La2 C112 153.61(8) . .
O15 La2 C112 67.11(10) . .
O6 La2 C112 74.49(10) . .
O12 La2 C112 100.10(10) . .
O10 La2 C112 91.62(9) . .
O7 La2 C112 25.06(8) . .
O8 La2 C112 24.65(8) . .
O11 La2 C112 120.83(9) . .
O16 La2 C112 71.4(4) . .
C152 La2 C112 113.36(10) . .
C12 O1 La1 154.5(2) . .
C12 O2 La2 140.81(18) 2_656 .
C32 O3 La1 102.05(17) . .
C32 O4 La1 159.12(19) . 2_655
C32 O4 La1 86.66(17) . .
La1 O4 La1 113.06(8) 2_655 .
C52 O5 La1 139.34(19) . .
C52 O6 La2 131.14(19) . .
C112 O7 La1 149.70(19) . .
C112 O7 La2 94.90(18) . .
La1 O7 La2 111.22(8) . .
C112 O8 La2 94.18(18) . .
C132 O9 La1 91.91(18) . .
C132 O10 La2 143.22(19) . .
C132 O10 La1 96.80(18) . .
La2 O10 La1 113.29(8) . .
C152 O11 La2 92.62(19) . .
C152 O12 La2 96.83(19) . .
O16 O16 La2 145.5(17) 2_656 .
C6 C1 C2 119.1(3) . .
C6 C1 C11 121.5(3) . .
C2 C1 C11 119.4(3) . .
C1 C2 C3 120.9(3) . .
C1 C2 H1 119.6 . .
C3 C2 H1 119.6 . .
C4 C3 C2 118.9(3) . .
C4 C3 C31 120.7(3) . .
C2 C3 C31 120.4(3) . .
C5 C4 C3 121.1(3) . .
C5 C4 H2 119.5 . .
C3 C4 H2 119.5 . .
C4 C5 C6 119.1(3) . .
C4 C5 C51 120.2(3) . .
C6 C5 C51 120.6(3) . .
C1 C6 C5 120.9(3) . .
C1 C6 H3 119.6 . .
C5 C6 H3 119.6 . .
C12 C11 C1 114.3(3) . .
C12 C11 H4 108.7 . .
C1 C11 H4 108.7 . .
C12 C11 H5 108.7 . .
C1 C11 H5 108.7 . .
H4 C11 H5 107.6 . .
O2 C12 O1 122.5(3) 2_656 .
O2 C12 C11 119.7(3) 2_656 .
O1 C12 C11 117.8(3) . .
C3 C31 C32 112.4(2) . 2_666
C3 C31 H6 109.1 . .
C32 C31 H6 109.1 2_666 .
C3 C31 H7 109.1 . .
C32 C31 H7 109.1 2_666 .
H6 C31 H7 107.9 . .
O3 C32 O4 121.6(3) . .
O3 C32 C31 119.5(2) . 2_666
O4 C32 C31 118.9(3) . 2_666
O3 C32 La1 54.14(15) . .
O4 C32 La1 68.31(16) . .
C31 C32 La1 168.5(2) 2_666 .
C5 C51 C52 118.8(3) . 1_666
C5 C51 H8 107.6 . .
C52 C51 H8 107.6 1_666 .
C5 C51 H9 107.6 . .
C52 C51 H9 107.6 1_666 .
H8 C51 H9 107.0 . .
O6 C52 O5 124.0(3) . .
O6 C52 C51 120.6(3) . 1_444
O5 C52 C51 115.3(3) . 1_444
C102 C101 C106 118.8(3) . .
C102 C101 C111 121.1(3) . .
C106 C101 C111 120.0(3) . .
C101 C102 C103 121.0(3) . .
C101 C102 H10 119.5 . .
C103 C102 H10 119.5 . .
C104 C103 C102 118.8(3) . .
C104 C103 C131 120.0(3) . .
C102 C103 C131 120.8(3) . .
C103 C104 C105 121.1(3) . .
C103 C104 H11 119.4 . .
C105 C104 H11 119.4 . .
C106 C105 C104 119.3(3) . .
C106 C105 C151 119.8(3) . .
C104 C105 C151 120.8(3) . .
C105 C106 C101 120.8(3) . .
C105 C106 H12 119.6 . .
C101 C106 H12 119.6 . .
C112 C111 C101 111.3(2) . .
C112 C111 H13 109.4 . .
C101 C111 H13 109.4 . .
C112 C111 H14 109.4 . .
C101 C111 H14 109.4 . .
H13 C111 H14 108.0 . .
O8 C112 O7 120.6(3) . .
O8 C112 C111 120.0(3) . .
O7 C112 C111 119.4(3) . .
O8 C112 La2 61.18(16) . .
O7 C112 La2 60.05(15) . .
C111 C112 La2 169.7(2) . .
C103 C131 C132 117.4(3) . 2_656
C103 C131 H15 108.0 . .
C132 C131 H15 108.0 2_656 .
C103 C131 H16 108.0 . .
C132 C131 H16 108.0 2_656 .
H15 C131 H16 107.2 . .
O9 C132 O10 120.8(3) . .
O9 C132 C131 121.4(3) . 2_656
O10 C132 C131 117.6(3) . 2_656
O9 C132 La1 63.57(16) . .
O10 C132 La1 58.20(15) . .
C131 C132 La1 164.85(19) 2_656 .
C152 C151 C105 109.1(2) 2_556 .
C152 C151 H17 109.9 2_556 .
C105 C151 H17 109.9 . .
C152 C151 H18 109.9 2_556 .
C105 C151 H18 109.9 . .
H17 C151 H18 108.3 . .
O11 C152 O12 120.2(3) . .
O11 C152 C151 120.5(3) . 2_556
O12 C152 C151 119.2(3) . 2_556
O11 C152 La2 62.40(18) . .
O12 C152 La2 57.99(17) . .
C151 C152 La2 175.9(2) 2_556 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
La1 O1 2.448(3) .
La1 O3 2.496(3) .
La1 O13 2.499(3) .
La1 O5 2.500(4) .
La1 O4 2.509(3) 2_655
La1 O10 2.571(3) .
La1 O7 2.577(3) .
La1 O9 2.691(2) .
La1 O4 2.803(3) .
La1 C132 3.003(3) .
La1 C32 3.011(3) .
La2 O2 2.458(2) .
La2 O14 2.530(3) .
La2 O15 2.531(4) .
La2 O6 2.540(3) .
La2 O12 2.545(3) .
La2 O10 2.553(3) .
La2 O7 2.608(3) .
La2 O8 2.635(3) .
La2 O11 2.644(3) .
La2 O16 2.868(17) .
La2 C152 2.981(4) .
La2 C112 3.000(4) .
O1 C12 1.268(4) .
O2 C12 1.252(4) 2_656
O3 C32 1.243(4) .
O4 C32 1.276(3) .
O4 La1 2.509(3) 2_655
O5 C52 1.276(4) .
O6 C52 1.248(4) .
O7 C112 1.275(4) .
O8 C112 1.254(4) .
O9 C132 1.247(4) .
O10 C132 1.278(4) .
O11 C152 1.260(4) .
O12 C152 1.278(4) .
O16 O16 1.60(3) 2_656
C1 C6 1.391(5) .
C1 C2 1.392(4) .
C1 C11 1.519(5) .
C2 C3 1.399(4) .
C2 H1 0.9500 .
C3 C4 1.392(4) .
C3 C31 1.512(4) .
C4 C5 1.388(4) .
C4 H2 0.9500 .
C5 C6 1.396(5) .
C5 C51 1.512(5) .
C6 H3 0.9500 .
C11 C12 1.514(4) .
C11 H4 0.9900 .
C11 H5 0.9900 .
C12 O2 1.252(4) 2_656
C31 C32 1.516(4) 2_666
C31 H6 0.9900 .
C31 H7 0.9900 .
C32 C31 1.516(4) 2_666
C51 C52 1.516(4) 1_666
C51 H8 0.9900 .
C51 H9 0.9900 .
C52 C51 1.516(4) 1_444
C101 C102 1.394(4) .
C101 C106 1.401(4) .
C101 C111 1.523(4) .
C102 C103 1.398(4) .
C102 H10 0.9500 .
C103 C104 1.390(4) .
C103 C131 1.511(4) .
C104 C105 1.391(4) .
C104 H11 0.9500 .
C105 C106 1.390(4) .
C105 C151 1.522(4) .
C106 H12 0.9500 .
C111 C112 1.517(4) .
C111 H13 0.9900 .
C111 H14 0.9900 .
C131 C132 1.516(4) 2_656
C131 H15 0.9900 .
C131 H16 0.9900 .
C132 C131 1.516(4) 2_656
C151 C152 1.511(4) 2_556
C151 H17 0.9900 .
C151 H18 0.9900 .
C152 C151 1.511(4) 2_556
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_4
O3 La1 O1 C12 -14.0(5) . .
O13 La1 O1 C12 69.1(5) . .
O5 La1 O1 C12 -89.9(5) . .
O4 La1 O1 C12 110.0(5) 2_655 .
O10 La1 O1 C12 -155.3(5) . .
O7 La1 O1 C12 -89.8(5) . .
O9 La1 O1 C12 157.7(5) . .
O4 La1 O1 C12 20.3(5) . .
C132 La1 O1 C12 -179.5(5) . .
C32 La1 O1 C12 -0.5(5) . .
O14 La2 O2 C12 -129.7(3) . 2_656
O15 La2 O2 C12 31.0(3) . 2_656
O6 La2 O2 C12 -167.4(3) . 2_656
O12 La2 O2 C12 -63.5(3) . 2_656
O10 La2 O2 C12 148.0(3) . 2_656
O7 La2 O2 C12 94.4(3) . 2_656
O8 La2 O2 C12 37.1(4) . 2_656
O11 La2 O2 C12 -45.7(3) . 2_656
O16 La2 O2 C12 76.4(6) . 2_656
C152 La2 O2 C12 -55.4(3) . 2_656
C112 La2 O2 C12 68.7(3) . 2_656
O1 La1 O3 C32 146.1(2) . .
O13 La1 O3 C32 74.1(2) . .
O5 La1 O3 C32 -67.5(2) . .
O4 La1 O3 C32 4.4(2) 2_655 .
O10 La1 O3 C32 -127.3(2) . .
O7 La1 O3 C32 -138.9(2) . .
O9 La1 O3 C32 123.8(2) . .
O4 La1 O3 C32 5.89(17) . .
C132 La1 O3 C32 -157.5(2) . .
O1 La1 O4 C32 -54.21(19) . .
O3 La1 O4 C32 -5.62(17) . .
O13 La1 O4 C32 -104.30(19) . .
O5 La1 O4 C32 92.21(19) . .
O4 La1 O4 C32 172.9(2) 2_655 .
O10 La1 O4 C32 117.86(18) . .
O7 La1 O4 C32 32.39(19) . .
O9 La1 O4 C32 -156.84(16) . .
C132 La1 O4 C32 165.10(17) . .
O1 La1 O4 La1 132.90(10) . 2_655
O3 La1 O4 La1 -178.51(14) . 2_655
O13 La1 O4 La1 82.81(12) . 2_655
O5 La1 O4 La1 -80.69(12) . 2_655
O4 La1 O4 La1 0.0 2_655 2_655
O10 La1 O4 La1 -55.03(16) . 2_655
O7 La1 O4 La1 -140.50(10) . 2_655
O9 La1 O4 La1 30.26(14) . 2_655
C132 La1 O4 La1 -7.79(18) . 2_655
C32 La1 O4 La1 -172.9(2) . 2_655
O1 La1 O5 C52 -8.6(4) . .
O3 La1 O5 C52 -84.6(3) . .
O13 La1 O5 C52 -156.9(3) . .
O4 La1 O5 C52 157.6(3) 2_655 .
O10 La1 O5 C52 61.4(3) . .
O7 La1 O5 C52 -8.8(3) . .
O9 La1 O5 C52 90.9(3) . .
O4 La1 O5 C52 -132.8(3) . .
C132 La1 O5 C52 77.9(3) . .
C32 La1 O5 C52 -107.1(3) . .
O2 La2 O6 C52 -93.4(3) . .
O14 La2 O6 C52 -129.8(3) . .
O15 La2 O6 C52 58.5(3) . .
O12 La2 O6 C52 149.5(3) . .
O10 La2 O6 C52 -50.2(2) . .
O7 La2 O6 C52 18.1(2) . .
O8 La2 O6 C52 69.7(3) . .
O11 La2 O6 C52 161.2(2) . .
O16 La2 O6 C52 -3.2(6) . .
C152 La2 O6 C52 156.0(2) . .
C112 La2 O6 C52 44.1(2) . .
O1 La1 O7 C112 103.1(4) . .
O3 La1 O7 C112 13.5(4) . .
O13 La1 O7 C112 70.7(4) . .
O5 La1 O7 C112 -77.0(4) . .
O4 La1 O7 C112 -99.8(4) 2_655 .
O10 La1 O7 C112 -158.7(4) . .
O9 La1 O7 C112 171.3(4) . .
O4 La1 O7 C112 -15.1(4) . .
C132 La1 O7 C112 -172.0(4) . .
C32 La1 O7 C112 -2.0(4) . .
O1 La1 O7 La2 -109.10(11) . .
O3 La1 O7 La2 161.25(10) . .
O13 La1 O7 La2 -141.48(10) . .
O5 La1 O7 La2 70.81(11) . .
O4 La1 O7 La2 48.02(15) 2_655 .
O10 La1 O7 La2 -10.94(7) . .
O9 La1 O7 La2 -40.88(11) . .
O4 La1 O7 La2 132.70(9) . .
C132 La1 O7 La2 -24.24(9) . .
C32 La1 O7 La2 145.82(10) . .
O2 La2 O7 C112 -127.01(17) . .
O14 La2 O7 C112 140.85(17) . .
O15 La2 O7 C112 -66.02(18) . .
O6 La2 O7 C112 88.77(18) . .
O12 La2 O7 C112 29.72(19) . .
O10 La2 O7 C112 175.37(18) . .
O8 La2 O7 C112 5.01(16) . .
O11 La2 O7 C112 -35.5(2) . .
O16 La2 O7 C112 -109.6(5) . .
C152 La2 O7 C112 3.8(2) . .
O2 La2 O7 La1 68.66(11) . .
O14 La2 O7 La1 -23.48(14) . .
O15 La2 O7 La1 129.65(12) . .
O6 La2 O7 La1 -75.56(10) . .
O12 La2 O7 La1 -134.61(9) . .
O10 La2 O7 La1 11.03(7) . .
O8 La2 O7 La1 -159.32(13) . .
O11 La2 O7 La1 160.18(9) . .
O16 La2 O7 La1 86.1(5) . .
C152 La2 O7 La1 -160.58(9) . .
C112 La2 O7 La1 -164.3(2) . .
O2 La2 O8 C112 79.7(2) . .
O14 La2 O8 C112 -124.5(2) . .
O15 La2 O8 C112 86.0(2) . .
O6 La2 O8 C112 -86.2(2) . .
O12 La2 O8 C112 -163.81(19) . .
O10 La2 O8 C112 -14.9(2) . .
O7 La2 O8 C112 -5.09(16) . .
O11 La2 O8 C112 151.41(18) . .
O16 La2 O8 C112 47.4(4) . .
C152 La2 O8 C112 174.07(18) . .
O1 La1 O9 C132 111.8(2) . .
O3 La1 O9 C132 134.9(2) . .
O13 La1 O9 C132 -175.63(17) . .
O5 La1 O9 C132 -32.67(19) . .
O4 La1 O9 C132 -99.16(19) 2_655 .
O10 La1 O9 C132 6.31(16) . .
O7 La1 O9 C132 43.59(18) . .
O4 La1 O9 C132 -127.69(17) . .
C32 La1 O9 C132 -155.4(2) . .
O2 La2 O10 C132 3.3(3) . .
O14 La2 O10 C132 -71.5(3) . .
O15 La2 O10 C132 66.7(3) . .
O6 La2 O10 C132 -153.0(3) . .
O12 La2 O10 C132 -114.5(3) . .
O7 La2 O10 C132 131.1(3) . .
O8 La2 O10 C132 139.2(3) . .
O11 La2 O10 C132 -18.3(4) . .
O16 La2 O10 C132 64.2(5) . .
C152 La2 O10 C132 -61.8(4) . .
C112 La2 O10 C132 133.0(3) . .
O2 La2 O10 La1 -139.03(11) . .
O14 La2 O10 La1 146.19(11) . .
O15 La2 O10 La1 -75.55(12) . .
O6 La2 O10 La1 64.72(11) . .
O12 La2 O10 La1 103.17(15) . .
O7 La2 O10 La1 -11.23(7) . .
O8 La2 O10 La1 -3.10(12) . .
O11 La2 O10 La1 -160.63(9) . .
O16 La2 O10 La1 -78.1(4) . .
C152 La2 O10 La1 155.95(14) . .
C112 La2 O10 La1 -9.26(10) . .
O1 La1 O10 C132 -74.50(19) . .
O3 La1 O10 C132 -159.13(16) . .
O13 La1 O10 C132 -8.8(2) . .
O5 La1 O10 C132 137.81(18) . .
O4 La1 O10 C132 63.25(19) 2_655 .
O7 La1 O10 C132 -147.01(19) . .
O9 La1 O10 C132 -6.19(15) . .
O4 La1 O10 C132 112.24(19) . .
C32 La1 O10 C132 160.82(17) . .
O1 La1 O10 La2 83.87(12) . .
O3 La1 O10 La2 -0.77(17) . .
O13 La1 O10 La2 149.53(9) . .
O5 La1 O10 La2 -63.83(10) . .
O4 La1 O10 La2 -138.39(11) 2_655 .
O7 La1 O10 La2 11.35(7) . .
O9 La1 O10 La2 152.17(14) . .
O4 La1 O10 La2 -89.40(14) . .
C132 La1 O10 La2 158.4(2) . .
C32 La1 O10 La2 -40.81(19) . .
O2 La2 O11 C152 -156.78(19) . .
O14 La2 O11 C152 -81.7(2) . .
O15 La2 O11 C152 127.0(2) . .
O6 La2 O11 C152 -12.1(2) . .
O12 La2 O11 C152 2.64(16) . .
O10 La2 O11 C152 -134.72(18) . .
O7 La2 O11 C152 95.8(2) . .
O8 La2 O11 C152 65.75(19) . .
O16 La2 O11 C152 155.8(4) . .
C112 La2 O11 C152 79.2(2) . .
O2 La2 O12 C152 19.39(19) . .
O14 La2 O12 C152 82.25(18) . .
O15 La2 O12 C152 -56.03(19) . .
O6 La2 O12 C152 164.68(18) . .
O10 La2 O12 C152 125.21(18) . .
O7 La2 O12 C152 -136.90(17) . .
O8 La2 O12 C152 -117.81(18) . .
O11 La2 O12 C152 -2.62(16) . .
O16 La2 O12 C152 -52.7(6) . .
C112 La2 O12 C152 -124.59(18) . .
O2 La2 O16 O16 52(2) . 2_656
O14 La2 O16 O16 21(3) . 2_656
O15 La2 O16 O16 149(3) . 2_656
O6 La2 O16 O16 -86(3) . 2_656
O12 La2 O16 O16 145(2) . 2_656
O10 La2 O16 O16 -34(2) . 2_656
O7 La2 O16 O16 -110(3) . 2_656
O8 La2 O16 O16 -153(3) . 2_656
O11 La2 O16 O16 107(3) . 2_656
C152 La2 O16 O16 120(2) . 2_656
C112 La2 O16 O16 -135(3) . 2_656
C6 C1 C2 C3 -1.5(4) . .
C11 C1 C2 C3 177.4(3) . .
C1 C2 C3 C4 0.5(4) . .
C1 C2 C3 C31 177.5(3) . .
C2 C3 C4 C5 1.7(4) . .
C31 C3 C4 C5 -175.3(3) . .
C3 C4 C5 C6 -2.8(4) . .
C3 C4 C5 C51 173.8(3) . .
C2 C1 C6 C5 0.4(4) . .
C11 C1 C6 C5 -178.5(3) . .
C4 C5 C6 C1 1.7(4) . .
C51 C5 C6 C1 -174.9(3) . .
C6 C1 C11 C12 97.7(4) . .
C2 C1 C11 C12 -81.2(4) . .
La1 O1 C12 O2 163.3(3) . 2_656
La1 O1 C12 C11 -16.9(6) . .
C1 C11 C12 O2 -0.2(4) . 2_656
C1 C11 C12 O1 -179.9(3) . .
C4 C3 C31 C32 95.7(3) . 2_666
C2 C3 C31 C32 -81.3(3) . 2_666
La1 O3 C32 O4 -11.5(3) . .
La1 O3 C32 C31 168.5(2) . 2_666
La1 O4 C32 O3 171.3(4) 2_655 .
La1 O4 C32 O3 10.0(3) . .
La1 O4 C32 C31 -8.6(7) 2_655 2_666
La1 O4 C32 C31 -170.0(2) . 2_666
La1 O4 C32 La1 161.4(5) 2_655 .
O1 La1 C32 O3 -35.2(2) . .
O13 La1 C32 O3 -101.5(2) . .
O5 La1 C32 O3 109.1(2) . .
O4 La1 C32 O3 -176.1(2) 2_655 .
O10 La1 C32 O3 86.3(3) . .
O7 La1 C32 O3 39.6(2) . .
O9 La1 C32 O3 -122.2(3) . .
O4 La1 C32 O3 -169.5(3) . .
C132 La1 C32 O3 138.9(4) . .
O1 La1 C32 O4 134.30(17) . .
O3 La1 C32 O4 169.5(3) . .
O13 La1 C32 O4 68.03(18) . .
O5 La1 C32 O4 -81.39(18) . .
O4 La1 C32 O4 -6.5(2) 2_655 .
O10 La1 C32 O4 -104.2(2) . .
O7 La1 C32 O4 -150.90(17) . .
O9 La1 C32 O4 47.3(3) . .
C132 La1 C32 O4 -51.6(5) . .
O1 La1 C32 C31 -95.2(10) . 2_666
O3 La1 C32 C31 -60.0(10) . 2_666
O13 La1 C32 C31 -161.5(10) . 2_666
O5 La1 C32 C31 49.1(10) . 2_666
O4 La1 C32 C31 124.0(10) 2_655 2_666
O10 La1 C32 C31 26.3(11) . 2_666
O7 La1 C32 C31 -20.4(10) . 2_666
O9 La1 C32 C31 177.8(9) . 2_666
O4 La1 C32 C31 130.5(11) . 2_666
C132 La1 C32 C31 78.9(11) . 2_666
C4 C5 C51 C52 96.1(4) . 1_666
C6 C5 C51 C52 -87.3(4) . 1_666
La2 O6 C52 O5 43.2(4) . .
La2 O6 C52 C51 -134.0(3) . 1_444
La1 O5 C52 O6 -53.7(4) . .
La1 O5 C52 C51 123.6(3) . 1_444
C106 C101 C102 C103 1.7(4) . .
C111 C101 C102 C103 179.6(3) . .
C101 C102 C103 C104 0.8(4) . .
C101 C102 C103 C131 -172.9(3) . .
C102 C103 C104 C105 -2.9(4) . .
C131 C103 C104 C105 170.8(3) . .
C103 C104 C105 C106 2.4(4) . .
C103 C104 C105 C151 -179.8(3) . .
C104 C105 C106 C101 0.3(4) . .
C151 C105 C106 C101 -177.5(3) . .
C102 C101 C106 C105 -2.3(4) . .
C111 C101 C106 C105 179.8(3) . .
C102 C101 C111 C112 48.8(4) . .
C106 C101 C111 C112 -133.4(3) . .
La2 O8 C112 O7 9.2(3) . .
La2 O8 C112 C111 -168.2(2) . .
La1 O7 C112 O8 140.7(3) . .
La2 O7 C112 O8 -9.3(3) . .
La1 O7 C112 C111 -41.8(5) . .
La2 O7 C112 C111 168.2(2) . .
La1 O7 C112 La2 150.1(4) . .
C101 C111 C112 O8 74.7(4) . .
C101 C111 C112 O7 -102.8(3) . .
C101 C111 C112 La2 -19.0(13) . .
O2 La2 C112 O8 -122.30(19) . .
O14 La2 C112 O8 100.4(2) . .
O15 La2 C112 O8 -83.2(2) . .
O6 La2 C112 O8 86.9(2) . .
O12 La2 C112 O8 15.98(19) . .
O10 La2 C112 O8 166.57(18) . .
O7 La2 C112 O8 170.8(3) . .
O11 La2 C112 O8 -33.3(2) . .
O16 La2 C112 O8 -129.1(5) . .
C152 La2 C112 O8 -6.5(2) . .
O2 La2 C112 O7 66.88(19) . .
O14 La2 C112 O7 -70.4(3) . .
O15 La2 C112 O7 106.0(2) . .
O6 La2 C112 O7 -83.90(18) . .
O12 La2 C112 O7 -154.85(16) . .
O10 La2 C112 O7 -4.26(17) . .
O8 La2 C112 O7 -170.8(3) . .
O11 La2 C112 O7 155.85(15) . .
O16 La2 C112 O7 60.1(4) . .
C152 La2 C112 O7 -177.28(15) . .
O2 La2 C112 C111 -22.8(12) . .
O14 La2 C112 C111 -160.0(11) . .
O15 La2 C112 C111 16.3(12) . .
O6 La2 C112 C111 -173.5(12) . .
O12 La2 C112 C111 115.5(12) . .
O10 La2 C112 C111 -93.9(12) . .
O7 La2 C112 C111 -89.6(12) . .
O8 La2 C112 C111 99.5(12) . .
O11 La2 C112 C111 66.2(12) . .
O16 La2 C112 C111 -29.5(13) . .
C152 La2 C112 C111 93.1(12) . .
C104 C103 C131 C132 127.4(3) . 2_656
C102 C103 C131 C132 -58.9(4) . 2_656
La1 O9 C132 O10 -11.2(3) . .
La1 O9 C132 C131 163.6(2) . 2_656
La2 O10 C132 O9 -133.7(3) . .
La1 O10 C132 O9 11.8(3) . .
La2 O10 C132 C131 51.2(4) . 2_656
La1 O10 C132 C131 -163.2(2) . 2_656
La2 O10 C132 La1 -145.5(3) . .
O1 La1 C132 O9 -64.05(19) . .
O3 La1 C132 O9 -120.6(3) . .
O13 La1 C132 O9 4.59(18) . .
O5 La1 C132 O9 150.71(17) . .
O4 La1 C132 O9 75.93(19) 2_655 .
O10 La1 C132 O9 -168.6(3) . .
O7 La1 C132 O9 -138.59(17) . .
O4 La1 C132 O9 83.2(2) . .
C32 La1 C132 O9 121.7(4) . .
O1 La1 C132 O10 104.59(19) . .
O3 La1 C132 O10 48.0(4) . .
O13 La1 C132 O10 173.22(16) . .
O5 La1 C132 O10 -40.65(18) . .
O4 La1 C132 O10 -115.43(19) 2_655 .
O7 La1 C132 O10 30.05(18) . .
O9 La1 C132 O10 168.6(3) . .
O4 La1 C132 O10 -108.2(2) . .
C32 La1 C132 O10 -69.7(5) . .
O1 La1 C132 C131 -177.0(8) . 2_656
O3 La1 C132 C131 126.4(7) . 2_656
O13 La1 C132 C131 -108.4(8) . 2_656
O5 La1 C132 C131 37.7(8) . 2_656
O4 La1 C132 C131 -37.1(8) 2_655 2_656
O10 La1 C132 C131 78.4(8) . 2_656
O7 La1 C132 C131 108.4(8) . 2_656
O9 La1 C132 C131 -113.0(8) . 2_656
O4 La1 C132 C131 -29.8(9) . 2_656
C32 La1 C132 C131 8.7(11) . 2_656
C106 C105 C151 C152 84.9(4) . 2_556
C104 C105 C151 C152 -92.9(3) . 2_556
La2 O11 C152 O12 -4.7(3) . .
La2 O11 C152 C151 176.8(2) . 2_556
La2 O12 C152 O11 4.9(3) . .
La2 O12 C152 C151 -176.5(2) . 2_556
O2 La2 C152 O11 21.88(18) . .
O14 La2 C152 O11 92.71(19) . .
O15 La2 C152 O11 -49.42(19) . .
O6 La2 C152 O11 169.79(17) . .
O12 La2 C152 O11 -175.2(3) . .
O10 La2 C152 O11 82.9(3) . .
O7 La2 C152 O11 -114.99(19) . .
O8 La2 C152 O11 -115.94(19) . .
O16 La2 C152 O11 -29.7(5) . .
C112 La2 C152 O11 -113.25(19) . .
O2 La2 C152 O12 -162.87(17) . .
O14 La2 C152 O12 -92.05(19) . .
O15 La2 C152 O12 125.82(19) . .
O6 La2 C152 O12 -14.96(18) . .
O10 La2 C152 O12 -101.9(2) . .
O7 La2 C152 O12 60.3(2) . .
O8 La2 C152 O12 59.30(18) . .
O11 La2 C152 O12 175.2(3) . .
O16 La2 C152 O12 145.5(5) . .
C112 La2 C152 O12 61.99(19) . .
O2 La2 C152 C151 -115(3) . 2_556
O14 La2 C152 C151 -44(3) . 2_556
O15 La2 C152 C151 174(3) . 2_556
O6 La2 C152 C151 33(3) . 2_556
O12 La2 C152 C151 48(3) . 2_556
O10 La2 C152 C151 -54(3) . 2_556
O7 La2 C152 C151 108(3) . 2_556
O8 La2 C152 C151 107(3) . 2_556
O11 La2 C152 C151 -137(3) . 2_556
O16 La2 C152 C151 -167(3) . 2_556
C112 La2 C152 C151 110(3) . 2_556
