#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/21/2232105.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_2232105
loop_
_publ_author_name
'Lush, Shie Fu'
'Shen, Fwu Ming'
_publ_section_title
;
 Poly[[aquatris(μ₄-benzene-1,2-dicarboxylato)dilanthanum(III)]
 hemihydrate]
;
_journal_coeditor_code           XU5316
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1370
_journal_page_last               m1371
_journal_paper_doi               10.1107/S1600536811036282
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[La2 (C8 H4 O4)3 (H2 O)], 0.5H2 O'
_chemical_formula_moiety         '2(C24 H14 La2 O13), H2 O'
_chemical_formula_sum            'C48 H30 La4 O27'
_chemical_formula_weight         1594.36
_chemical_name_systematic
;
Poly[[aquatris(μ₄-benzene-1,2-dicarboxylato)dilanthanum(III)] hemihydrate]
;
_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
_cell_angle_alpha                97.271(18)
_cell_angle_beta                 102.199(6)
_cell_angle_gamma                104.489(8)
_cell_formula_units_Z            1
_cell_length_a                   8.6269(19)
_cell_length_b                   10.5832(17)
_cell_length_c                   14.323(2)
_cell_measurement_reflns_used    4145
_cell_measurement_temperature    150
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.0
_cell_volume                     1215.1(4)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       ω/2θ
_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  0.0322
_diffrn_reflns_av_sigmaI/netI    0.0465
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8765
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    3.543
_exptl_absorpt_correction_T_max  0.871
_exptl_absorpt_correction_T_min  0.287
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.179
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             762
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.247
_refine_diff_density_min         -0.911
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         4145
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0366
_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)+(0.0369P)²+2.5018P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0819
_refine_ls_wR_factor_ref         0.0865
_reflns_number_gt                3430
_reflns_number_total             4145
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            xu5316.cif
_cod_data_source_block           I
_cod_database_code               2232105
_cod_database_fobs_code          2232105
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -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_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
La La1 0.16724(4) 0.22260(3) 0.50902(3) 0.02550(10) Uani . . 1.000
La La2 -0.30351(4) 0.34775(3) 0.49673(3) 0.01810(10) Uani . . 1.000
O O1 -0.0850(4) 0.2911(4) 0.4193(3) 0.0186(13) Uani . . 1.000
O O2 0.0101(5) 0.1690(4) 0.3225(4) 0.0377(16) Uani . . 1.000
O O3 0.3563(6) 0.2580(6) 0.6913(4) 0.048(2) Uani . . 1.000
O O4 0.4799(5) 0.3465(4) 0.5867(3) 0.0239(14) Uani . . 1.000
O O5 0.7181(5) 0.5887(4) 0.5813(3) 0.0214(14) Uani . . 1.000
O O6 0.5239(5) 0.6448(4) 0.6419(3) 0.0233(14) Uani . . 1.000
O O7 -0.3449(6) -0.1149(4) 0.5627(4) 0.0351(18) Uani . . 1.000
O O8 -0.5707(5) -0.1219(4) 0.6165(4) 0.0312(16) Uani . . 1.000
O O17 -0.1888(5) 0.5423(4) 0.4122(3) 0.0208(14) Uani . . 1.000
O O18 0.0471(5) 0.5575(4) 0.3684(3) 0.0217(14) Uani . . 1.000
O O19 -0.2597(5) 0.1804(4) 0.5913(4) 0.0313(16) Uani . . 1.000
O O20 0.0031(5) 0.1774(4) 0.6299(4) 0.0369(16) Uani . . 1.000
O O22 0.1603(6) -0.0025(4) 0.5669(4) 0.0436(18) Uani . . 1.000
C C1 -0.0786(7) 0.2446(6) 0.3327(6) 0.029(2) Uani . . 1.000
C C2 -0.1747(7) 0.2850(7) 0.2501(5) 0.032(2) Uani . . 1.000
C C3 -0.2494(9) 0.1966(9) 0.1623(6) 0.050(3) Uani . . 1.000
C C4 -0.3483(10) 0.2326(13) 0.0877(6) 0.071(4) Uani . . 1.000
C C5 -0.3728(10) 0.3569(13) 0.1003(6) 0.067(4) Uani . . 1.000
C C6 -0.2982(8) 0.4457(9) 0.1859(5) 0.040(3) Uani . . 1.000
C C7 -0.1968(7) 0.4135(7) 0.2618(5) 0.028(2) Uani . . 1.000
C C8 -0.1036(7) 0.5116(6) 0.3539(5) 0.0192(19) Uani . . 1.000
C C9 0.4775(8) 0.3355(7) 0.6748(6) 0.033(2) Uani . . 1.000
C C10 0.6412(7) 0.5955(6) 0.6477(5) 0.0205(19) Uani . . 1.000
C C11 0.6971(8) 0.5475(8) 0.7397(5) 0.032(2) Uani . . 1.000
C C12 0.6165(8) 0.4227(8) 0.7530(5) 0.037(3) Uani . . 1.000
C C13 0.6653(10) 0.3832(12) 0.8412(7) 0.069(4) Uani . . 1.000
C C14 0.7926(11) 0.4676(16) 0.9153(7) 0.091(6) Uani . . 1.000
C C15 0.8710(11) 0.5890(14) 0.9012(7) 0.079(5) Uani . . 1.000
C C16 0.8232(9) 0.6330(9) 0.8153(6) 0.046(3) Uani . . 1.000
C C17 -0.4155(8) -0.0836(6) 0.6270(5) 0.0254(19) Uani . . 1.000
C C18 -0.3075(7) -0.0081(6) 0.7229(5) 0.027(2) Uani . . 1.000
C C19 -0.3358(9) -0.0561(7) 0.8052(6) 0.040(3) Uani . . 1.000
C C20 -0.2256(10) -0.0039(9) 0.8933(7) 0.059(3) Uani . . 1.000
C C21 -0.0847(11) 0.1003(10) 0.9026(7) 0.070(4) Uani . . 1.000
C C22 -0.0567(9) 0.1496(8) 0.8216(7) 0.055(3) Uani . . 1.000
C C23 -0.1669(7) 0.0972(6) 0.7317(6) 0.033(2) Uani . . 1.000
C C24 -0.1373(7) 0.1562(6) 0.6441(6) 0.028(2) Uani . . 1.000
O O27 0.717(3) 0.922(2) 0.1959(16) 0.163(9) Uiso . . 0.500
H H3 -0.23260 0.11290 0.15400 0.0600 Uiso calc R 1.000
H H4 -0.39840 0.17330 0.02890 0.0860 Uiso calc R 1.000
H H5 -0.44080 0.38060 0.05010 0.0810 Uiso calc R 1.000
H H6 -0.31620 0.52910 0.19300 0.0480 Uiso calc R 1.000
H H13 0.61180 0.29940 0.85010 0.0830 Uiso calc R 1.000
H H14 0.82430 0.44130 0.97420 0.1090 Uiso calc R 1.000
H H15 0.95910 0.64440 0.95050 0.0940 Uiso calc R 1.000
H H16 0.87490 0.71840 0.80830 0.0550 Uiso calc R 1.000
H H19 -0.43070 -0.12450 0.80030 0.0480 Uiso calc R 1.000
H H20 -0.24470 -0.03830 0.94780 0.0710 Uiso calc R 1.000
H H21 -0.01040 0.13620 0.96300 0.0840 Uiso calc R 1.000
H H22 0.03760 0.21900 0.82730 0.0660 Uiso calc R 1.000
H H22A 0.17560 -0.07490 0.58980 0.0650 Uiso . R 1.000
H H22B 0.10320 -0.04070 0.50710 0.0650 Uiso . R 1.000
H H27A 0.82020 0.96320 0.23430 0.2440 Uiso . . 0.500
H H27B 0.67000 0.87010 0.23130 0.2440 Uiso . . 0.500
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
H H 0.0000 0.0000 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 La1 O2 . . 49.50(14) no
O1 La1 O3 . . 138.66(15) no
O1 La1 O4 . . 134.61(13) no
O1 La1 O20 . . 83.93(14) no
O1 La1 O22 . . 126.61(15) no
O1 La1 O7 . 2_556 127.83(16) no
O1 La1 O17 . 2_566 71.11(14) no
O1 La1 O5 . 2_666 73.05(13) no
O2 La1 O3 . . 171.83(16) no
O2 La1 O4 . . 127.22(14) no
O2 La1 O20 . . 118.61(16) no
O2 La1 O22 . . 108.06(15) no
O2 La1 O7 . 2_556 78.77(16) no
O2 La1 O17 . 2_566 111.42(13) no
O2 La1 O5 . 2_666 68.20(13) no
O3 La1 O4 . . 48.67(15) no
O3 La1 O20 . . 66.90(17) no
O3 La1 O22 . . 67.90(18) no
O3 La1 O7 . 2_556 93.09(18) no
O3 La1 O17 . 2_566 74.93(16) no
O3 La1 O5 . 2_666 111.83(16) no
O4 La1 O20 . . 113.75(15) no
O4 La1 O22 . . 98.40(15) no
O4 La1 O7 . 2_556 68.65(15) no
O4 La1 O17 . 2_566 71.98(14) no
O4 La1 O5 . 2_666 67.52(13) no
O20 La1 O22 . . 65.81(16) no
O7 La1 O20 2_556 . 135.44(15) no
O17 La1 O20 2_566 . 79.05(14) no
O5 La1 O20 2_666 . 140.95(14) no
O7 La1 O22 2_556 . 69.81(16) no
O17 La1 O22 2_566 . 136.23(15) no
O5 La1 O22 2_666 . 152.50(16) no
O7 La1 O17 2_556 2_566 135.85(15) no
O5 La1 O7 2_666 2_556 82.87(15) no
O5 La1 O17 2_666 2_566 63.96(13) no
O1 La2 O17 . . 71.82(14) no
O1 La2 O19 . . 84.69(15) no
O1 La2 O4 . 1_455 164.86(14) no
O1 La2 O5 . 1_455 123.63(14) no
O1 La2 O8 . 2_456 71.19(14) no
O1 La2 O6 . 2_566 104.32(14) no
O1 La2 O18 . 2_566 77.94(14) no
O17 La2 O19 . . 150.39(15) no
O4 La2 O17 1_455 . 123.32(14) no
O5 La2 O17 1_455 . 62.98(13) no
O8 La2 O17 2_456 . 114.56(15) no
O6 La2 O17 2_566 . 70.92(14) no
O17 La2 O18 . 2_566 87.01(14) no
O4 La2 O19 1_455 . 80.80(15) no
O5 La2 O19 1_455 . 121.13(15) no
O8 La2 O19 2_456 . 72.45(17) no
O6 La2 O19 2_566 . 134.18(15) no
O18 La2 O19 2_566 . 70.27(15) no
O4 La2 O5 1_455 1_455 68.53(14) no
O4 La2 O8 1_455 2_456 100.10(15) no
O4 La2 O6 1_455 2_566 83.05(14) no
O4 La2 O18 1_455 2_566 100.99(14) no
O5 La2 O8 1_455 2_456 158.53(14) no
O5 La2 O6 1_455 2_566 91.38(14) no
O5 La2 O18 1_455 2_566 68.20(14) no
O6 La2 O8 2_566 2_456 68.66(15) no
O8 La2 O18 2_456 2_566 133.08(15) no
O6 La2 O18 2_566 2_566 155.34(14) no
La1 O1 La2 . . 124.95(16) no
La1 O1 C1 . . 95.4(4) no
La2 O1 C1 . . 136.0(4) no
La1 O2 C1 . . 94.3(5) no
La1 O3 C9 . . 93.6(5) no
La1 O4 C9 . . 96.4(4) no
La1 O4 La2 . 1_655 122.76(16) no
La2 O4 C9 1_655 . 132.0(4) no
La2 O5 C10 1_655 . 115.6(4) no
La1 O5 C10 2_666 . 127.7(4) no
La1 O5 La2 2_666 1_655 114.93(16) no
La2 O6 C10 2_566 . 132.6(4) no
La1 O7 C17 2_556 . 156.2(5) no
La2 O8 C17 2_456 . 110.5(4) no
La2 O17 C8 . . 112.8(4) no
La1 O17 La2 2_566 . 118.14(16) no
La1 O17 C8 2_566 . 125.3(4) no
La2 O18 C8 2_566 . 141.3(4) no
La2 O19 C24 . . 136.6(4) no
La1 O20 C24 . . 145.0(5) no
La1 O22 H22B . . 86.00 no
H22A O22 H22B . . 99.00 no
La1 O22 H22A . . 171.00 no
H27A O27 H27B . . 104.00 no
O1 C1 O2 . . 119.2(7) no
O1 C1 C2 . . 118.0(6) no
O2 C1 C2 . . 122.8(7) no
C3 C2 C7 . . 119.8(7) no
C1 C2 C3 . . 120.7(7) no
C1 C2 C7 . . 119.4(6) no
C2 C3 C4 . . 120.2(9) no
C3 C4 C5 . . 119.8(9) no
C4 C5 C6 . . 120.7(9) no
C5 C6 C7 . . 121.0(9) no
C2 C7 C6 . . 118.4(7) no
C2 C7 C8 . . 119.1(6) no
C6 C7 C8 . . 122.4(7) no
O17 C8 C7 . . 116.9(6) no
O18 C8 C7 . . 118.5(6) no
O17 C8 O18 . . 124.6(6) no
O4 C9 C12 . . 117.6(6) no
O3 C9 O4 . . 119.8(7) no
O3 C9 C12 . . 122.5(7) no
O6 C10 C11 . . 117.4(6) no
O5 C10 C11 . . 119.5(6) no
O5 C10 O6 . . 123.1(6) no
C10 C11 C16 . . 119.5(7) no
C12 C11 C16 . . 119.6(7) no
C10 C11 C12 . . 120.8(6) no
C9 C12 C11 . . 119.4(7) no
C9 C12 C13 . . 120.9(8) no
C11 C12 C13 . . 119.6(8) no
C12 C13 C14 . . 120.5(11) no
C13 C14 C15 . . 119.3(10) no
C14 C15 C16 . . 121.8(10) no
C11 C16 C15 . . 119.1(9) no
O7 C17 O8 . . 123.7(6) no
O8 C17 C18 . . 119.0(6) no
O7 C17 C18 . . 117.1(6) no
C17 C18 C23 . . 122.3(6) no
C17 C18 C19 . . 117.9(6) no
C19 C18 C23 . . 119.2(7) no
C18 C19 C20 . . 120.5(7) no
C19 C20 C21 . . 120.7(9) no
C20 C21 C22 . . 119.3(9) no
C21 C22 C23 . . 120.7(8) no
C18 C23 C22 . . 119.6(7) no
C18 C23 C24 . . 120.4(7) no
C22 C23 C24 . . 119.9(6) no
O19 C24 C23 . . 116.4(6) no
O20 C24 C23 . . 118.2(6) no
O19 C24 O20 . . 125.5(7) no
C2 C3 H3 . . 120.00 no
C4 C3 H3 . . 120.00 no
C5 C4 H4 . . 120.00 no
C3 C4 H4 . . 120.00 no
C4 C5 H5 . . 120.00 no
C6 C5 H5 . . 120.00 no
C7 C6 H6 . . 120.00 no
C5 C6 H6 . . 119.00 no
C12 C13 H13 . . 120.00 no
C14 C13 H13 . . 120.00 no
C15 C14 H14 . . 120.00 no
C13 C14 H14 . . 120.00 no
C14 C15 H15 . . 119.00 no
C16 C15 H15 . . 119.00 no
C15 C16 H16 . . 120.00 no
C11 C16 H16 . . 120.00 no
C18 C19 H19 . . 120.00 no
C20 C19 H19 . . 120.00 no
C21 C20 H20 . . 120.00 no
C19 C20 H20 . . 120.00 no
C20 C21 H21 . . 120.00 no
C22 C21 H21 . . 120.00 no
C21 C22 H22 . . 120.00 no
C23 C22 H22 . . 120.00 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
La1 O1 . 2.599(4) yes
La1 O2 . 2.645(5) yes
La1 O3 . 2.695(6) yes
La1 O4 . 2.613(4) yes
La1 O5 2_666 2.617(4) yes
La1 O7 2_556 2.439(5) yes
La1 O17 2_566 2.543(4) yes
La1 O20 . 2.478(5) yes
La1 O22 . 2.611(4) yes
La2 O1 . 2.535(4) yes
La2 O4 1_455 2.482(4) yes
La2 O5 1_455 2.625(4) yes
La2 O6 2_566 2.466(4) yes
La2 O8 2_456 2.549(5) yes
La2 O17 . 2.608(4) yes
La2 O18 2_566 2.495(4) yes
La2 O19 . 2.417(5) yes
O1 C1 . 1.293(9) no
O2 C1 . 1.253(8) no
O3 C9 . 1.244(9) no
O4 C9 . 1.286(9) no
O5 C10 . 1.274(8) no
O6 C10 . 1.242(8) no
O7 C17 . 1.261(9) no
O8 C17 . 1.268(9) no
O17 C8 . 1.286(8) no
O18 C8 . 1.230(8) no
O19 C24 . 1.265(9) no
O20 C24 . 1.240(8) no
O22 H22B . 0.8800 no
O22 H22A . 0.9000 no
O27 H27B . 0.8800 no
O27 H27A . 0.9100 no
C1 C2 . 1.470(10) no
C2 C3 . 1.389(11) no
C2 C7 . 1.414(10) no
C3 C4 . 1.377(13) no
C4 C5 . 1.380(18) no
C5 C6 . 1.369(12) no
C6 C7 . 1.380(10) no
C7 C8 . 1.501(10) no
C9 C12 . 1.470(11) no
C10 C11 . 1.500(10) no
C11 C16 . 1.392(11) no
C11 C12 . 1.387(12) no
C12 C13 . 1.395(13) no
C13 C14 . 1.381(16) no
C14 C15 . 1.36(2) no
C15 C16 . 1.388(14) no
C17 C18 . 1.484(10) no
C18 C19 . 1.385(10) no
C18 C23 . 1.397(9) no
C19 C20 . 1.362(13) no
C20 C21 . 1.391(14) no
C21 C22 . 1.373(14) no
C22 C23 . 1.381(12) no
C23 C24 . 1.511(11) no
C3 H3 . 0.9300 no
C4 H4 . 0.9300 no
C5 H5 . 0.9300 no
C6 H6 . 0.9300 no
C13 H13 . 0.9300 no
C14 H14 . 0.9300 no
C15 H15 . 0.9300 no
C16 H16 . 0.9300 no
C19 H19 . 0.9300 no
C20 H20 . 0.9300 no
C21 H21 . 0.9300 no
C22 H22 . 0.9300 no
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
O22 H22A O1 2_556 0.90 2.20 3.001(6) 148.00 yes
O22 H22B O20 2_556 0.88 2.15 3.009(8) 164.00 yes
O27 H27A O2 1_665 0.91 2.38 3.17(2) 146.00 yes
O27 H27B O3 2_666 0.88 1.86 2.69(2) 158.00 yes
C3 H3 O27 1_445 0.93 2.15 2.96(2) 145.00 yes
C16 H16 O2 2_666 0.93 2.58 3.331(10) 138.00 yes
C19 H19 Cg 2_456 0.93 2.98 3.902(9) 169.00 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_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O2 La1 O1 La2 . . . 154.4(3) no
O2 La1 O1 C1 . . . -7.1(3) no
O3 La1 O1 La2 . . . -26.0(3) no
O3 La1 O1 C1 . . . 172.4(4) no
O4 La1 O1 La2 . . . -99.6(2) no
O4 La1 O1 C1 . . . 98.9(4) no
O20 La1 O1 La2 . . . 18.1(2) no
O20 La1 O1 C1 . . . -143.5(4) no
O22 La1 O1 La2 . . . 71.7(3) no
O22 La1 O1 C1 . . . -89.8(4) no
O7 La1 O1 La2 2_556 . . 163.59(18) no
O7 La1 O1 C1 2_556 . . 2.1(4) no
O17 La1 O1 La2 2_566 . . -62.4(2) no
O17 La1 O1 C1 2_566 . . 136.0(4) no
O5 La1 O1 La2 2_666 . . -130.1(2) no
O5 La1 O1 C1 2_666 . . 68.4(4) no
O1 La1 O2 C1 . . . 7.3(3) no
O4 La1 O2 C1 . . . -113.4(4) no
O20 La1 O2 C1 . . . 58.7(4) no
O22 La1 O2 C1 . . . 130.4(4) no
O7 La1 O2 C1 2_556 . . -165.4(4) no
O17 La1 O2 C1 2_566 . . -30.3(4) no
O5 La1 O2 C1 2_666 . . -78.6(4) no
O1 La1 O3 C9 . . . -107.5(5) no
O4 La1 O3 C9 . . . 7.1(4) no
O20 La1 O3 C9 . . . -156.2(5) no
O22 La1 O3 C9 . . . 131.7(5) no
O7 La1 O3 C9 2_556 . . 64.9(5) no
O17 La1 O3 C9 2_566 . . -71.9(5) no
O5 La1 O3 C9 2_666 . . -18.6(5) no
O1 La1 O4 C9 . . . 115.6(4) no
O1 La1 O4 La2 . . 1_655 -93.6(2) no
O2 La1 O4 C9 . . . -177.8(4) no
O2 La1 O4 La2 . . 1_655 -27.0(3) no
O3 La1 O4 C9 . . . -6.9(4) no
O3 La1 O4 La2 . . 1_655 143.9(3) no
O20 La1 O4 C9 . . . 9.8(4) no
O20 La1 O4 La2 . . 1_655 160.59(18) no
O22 La1 O4 C9 . . . -57.4(4) no
O22 La1 O4 La2 . . 1_655 93.4(2) no
O7 La1 O4 C9 2_556 . . -121.8(4) no
O7 La1 O4 La2 2_556 . 1_655 29.00(19) no
O17 La1 O4 C9 2_566 . . 78.6(4) no
O17 La1 O4 La2 2_566 . 1_655 -130.6(2) no
O5 La1 O4 C9 2_666 . . 147.2(4) no
O5 La1 O4 La2 2_666 . 1_655 -62.00(19) no
O1 La1 O20 C24 . . . 19.1(7) no
O2 La1 O20 C24 . . . -17.6(8) no
O3 La1 O20 C24 . . . 169.2(8) no
O4 La1 O20 C24 . . . 155.6(7) no
O22 La1 O20 C24 . . . -115.7(8) no
O7 La1 O20 C24 2_556 . . -121.3(7) no
O17 La1 O20 C24 2_566 . . 91.0(7) no
O5 La1 O20 C24 2_666 . . 72.5(8) no
O1 La1 O7 C17 . 2_556 2_556 26.2(12) no
O2 La1 O7 C17 . 2_556 2_556 33.3(11) no
O3 La1 O7 C17 . 2_556 2_556 -147.4(11) no
O4 La1 O7 C17 . 2_556 2_556 -104.4(11) no
O20 La1 O7 C17 . 2_556 2_556 152.9(10) no
O22 La1 O7 C17 . 2_556 2_556 147.5(11) no
O1 La1 O17 La2 . 2_566 2_566 -80.23(19) no
O1 La1 O17 C8 . 2_566 2_566 76.4(5) no
O2 La1 O17 La2 . 2_566 2_566 -50.9(2) no
O2 La1 O17 C8 . 2_566 2_566 105.7(5) no
O3 La1 O17 La2 . 2_566 2_566 123.7(2) no
O3 La1 O17 C8 . 2_566 2_566 -79.7(5) no
O4 La1 O17 La2 . 2_566 2_566 72.88(19) no
O4 La1 O17 C8 . 2_566 2_566 -130.5(5) no
O20 La1 O17 La2 . 2_566 2_566 -167.5(2) no
O20 La1 O17 C8 . 2_566 2_566 -10.9(5) no
O22 La1 O17 La2 . 2_566 2_566 156.13(19) no
O22 La1 O17 C8 . 2_566 2_566 -47.3(6) no
O1 La1 O5 La2 . 2_666 2_566 77.17(18) no
O1 La1 O5 C10 . 2_666 2_666 -118.7(5) no
O2 La1 O5 La2 . 2_666 2_566 129.6(2) no
O2 La1 O5 C10 . 2_666 2_666 -66.3(5) no
O3 La1 O5 La2 . 2_666 2_566 -59.2(2) no
O3 La1 O5 C10 . 2_666 2_666 104.9(5) no
O4 La1 O5 La2 . 2_666 2_566 -79.85(18) no
O4 La1 O5 C10 . 2_666 2_666 84.3(5) no
O20 La1 O5 La2 . 2_666 2_566 20.6(3) no
O20 La1 O5 C10 . 2_666 2_666 -175.3(5) no
O22 La1 O5 La2 . 2_666 2_566 -143.0(3) no
O22 La1 O5 C10 . 2_666 2_666 21.1(7) no
O17 La2 O1 La1 . . . 127.4(2) no
O17 La2 O1 C1 . . . -79.6(6) no
O19 La2 O1 La1 . . . -34.3(2) no
O19 La2 O1 C1 . . . 118.7(6) no
O5 La2 O1 La1 1_455 . . 89.9(2) no
O5 La2 O1 C1 1_455 . . -117.2(5) no
O8 La2 O1 La1 2_456 . . -107.6(2) no
O8 La2 O1 C1 2_456 . . 45.4(5) no
O6 La2 O1 La1 2_566 . . -168.64(18) no
O6 La2 O1 C1 2_566 . . -15.7(6) no
O18 La2 O1 La1 2_566 . . 36.59(19) no
O18 La2 O1 C1 2_566 . . -170.4(6) no
O1 La2 O17 C8 . . . 13.8(4) no
O1 La2 O17 La1 . . 2_566 -145.6(2) no
O19 La2 O17 C8 . . . 53.0(5) no
O19 La2 O17 La1 . . 2_566 -106.4(3) no
O4 La2 O17 C8 1_455 . . -166.7(4) no
O4 La2 O17 La1 1_455 . 2_566 33.9(2) no
O5 La2 O17 C8 1_455 . . 159.1(5) no
O5 La2 O17 La1 1_455 . 2_566 -0.36(16) no
O8 La2 O17 C8 2_456 . . -44.7(4) no
O8 La2 O17 La1 2_456 . 2_566 155.92(17) no
O6 La2 O17 C8 2_566 . . -99.1(4) no
O6 La2 O17 La1 2_566 . 2_566 101.5(2) no
O18 La2 O17 C8 2_566 . . 92.1(4) no
O18 La2 O17 La1 2_566 . 2_566 -67.35(19) no
O1 La2 O19 C24 . . . 52.5(7) no
O17 La2 O19 C24 . . . 15.4(9) no
O4 La2 O19 C24 1_455 . . -131.9(7) no
O5 La2 O19 C24 1_455 . . -74.0(7) no
O8 La2 O19 C24 2_456 . . 124.4(7) no
O6 La2 O19 C24 2_566 . . 157.3(6) no
O18 La2 O19 C24 2_566 . . -26.6(7) no
O17 La2 O4 La1 . 1_455 1_455 97.8(2) no
O17 La2 O4 C9 . 1_455 1_455 -122.9(6) no
O19 La2 O4 La1 . 1_455 1_455 -100.8(2) no
O19 La2 O4 C9 . 1_455 1_455 38.4(6) no
O1 La2 O5 C10 . 1_455 1_455 -153.0(4) no
O1 La2 O5 La1 . 1_455 2_566 40.9(2) no
O17 La2 O5 C10 . 1_455 1_455 166.4(5) no
O17 La2 O5 La1 . 1_455 2_566 0.34(15) no
O19 La2 O5 C10 . 1_455 1_455 -47.3(5) no
O19 La2 O5 La1 . 1_455 2_566 146.65(17) no
O1 La2 O8 C17 . 2_456 2_456 -170.5(5) no
O17 La2 O8 C17 . 2_456 2_456 -111.7(4) no
O19 La2 O8 C17 . 2_456 2_456 99.3(5) no
O1 La2 O6 C10 . 2_566 2_566 -162.0(5) no
O17 La2 O6 C10 . 2_566 2_566 -97.4(5) no
O19 La2 O6 C10 . 2_566 2_566 101.4(6) no
O1 La2 O18 C8 . 2_566 2_566 27.4(6) no
O17 La2 O18 C8 . 2_566 2_566 -44.7(6) no
O19 La2 O18 C8 . 2_566 2_566 116.0(7) no
La1 O1 C1 O2 . . . 13.1(6) no
La1 O1 C1 C2 . . . -166.0(5) no
La2 O1 C1 O2 . . . -144.9(5) no
La2 O1 C1 C2 . . . 36.0(9) no
La1 O2 C1 O1 . . . -12.9(6) no
La1 O2 C1 C2 . . . 166.2(6) no
La1 O3 C9 O4 . . . -12.6(7) no
La1 O3 C9 C12 . . . 163.6(6) no
La1 O4 C9 O3 . . . 13.1(7) no
La1 O4 C9 C12 . . . -163.3(6) no
La2 O4 C9 O3 1_655 . . -133.4(6) no
La2 O4 C9 C12 1_655 . . 50.2(9) no
La2 O5 C10 O6 1_655 . . -116.6(6) no
La2 O5 C10 C11 1_655 . . 66.1(7) no
La1 O5 C10 O6 2_666 . . 47.4(8) no
La1 O5 C10 C11 2_666 . . -129.9(5) no
La2 O6 C10 O5 2_566 . . 33.2(9) no
La2 O6 C10 C11 2_566 . . -149.4(5) no
La1 O7 C17 O8 2_556 . . -113.2(11) no
La1 O7 C17 C18 2_556 . . 61.0(13) no
La2 O8 C17 O7 2_456 . . 29.7(8) no
La2 O8 C17 C18 2_456 . . -144.4(5) no
La2 O17 C8 O18 . . . -110.4(6) no
La2 O17 C8 C7 . . . 70.1(6) no
La1 O17 C8 O18 2_566 . . 47.3(8) no
La1 O17 C8 C7 2_566 . . -132.3(5) no
La2 O18 C8 O17 2_566 . . 27.6(11) no
La2 O18 C8 C7 2_566 . . -152.9(5) no
La2 O19 C24 O20 . . . -34.9(11) no
La2 O19 C24 C23 . . . 144.8(5) no
La1 O20 C24 O19 . . . -17.0(12) no
La1 O20 C24 C23 . . . 163.3(5) no
O1 C1 C2 C3 . . . -144.4(7) no
O1 C1 C2 C7 . . . 33.0(9) no
O2 C1 C2 C3 . . . 36.6(10) no
O2 C1 C2 C7 . . . -146.1(7) no
C1 C2 C3 C4 . . . 175.6(8) no
C7 C2 C3 C4 . . . -1.7(12) no
C1 C2 C7 C6 . . . -174.9(6) no
C1 C2 C7 C8 . . . 7.9(9) no
C3 C2 C7 C6 . . . 2.4(10) no
C3 C2 C7 C8 . . . -174.8(7) no
C2 C3 C4 C5 . . . 0.1(14) no
C3 C4 C5 C6 . . . 0.8(15) no
C4 C5 C6 C7 . . . -0.1(14) no
C5 C6 C7 C2 . . . -1.5(11) no
C5 C6 C7 C8 . . . 175.6(8) no
C2 C7 C8 O17 . . . -110.5(7) no
C2 C7 C8 O18 . . . 69.9(8) no
C6 C7 C8 O17 . . . 72.4(9) no
C6 C7 C8 O18 . . . -107.2(8) no
O3 C9 C12 C11 . . . -145.8(8) no
O3 C9 C12 C13 . . . 32.4(12) no
O4 C9 C12 C11 . . . 30.5(10) no
O4 C9 C12 C13 . . . -151.3(8) no
O5 C10 C11 C12 . . . -99.6(8) no
O5 C10 C11 C16 . . . 85.3(9) no
O6 C10 C11 C12 . . . 82.9(9) no
O6 C10 C11 C16 . . . -92.3(8) no
C10 C11 C12 C9 . . . 1.6(11) no
C10 C11 C12 C13 . . . -176.6(7) no
C16 C11 C12 C9 . . . 176.8(7) no
C16 C11 C12 C13 . . . -1.5(12) no
C10 C11 C16 C15 . . . 178.2(8) no
C12 C11 C16 C15 . . . 3.0(12) no
C9 C12 C13 C14 . . . -177.9(9) no
C11 C12 C13 C14 . . . 0.3(13) no
C12 C13 C14 C15 . . . -0.6(16) no
C13 C14 C15 C16 . . . 2.3(16) no
C14 C15 C16 C11 . . . -3.4(15) no
O7 C17 C18 C19 . . . -128.0(7) no
O7 C17 C18 C23 . . . 43.1(9) no
O8 C17 C18 C19 . . . 46.5(9) no
O8 C17 C18 C23 . . . -142.4(6) no
C17 C18 C19 C20 . . . 169.6(7) no
C23 C18 C19 C20 . . . -1.8(11) no
C17 C18 C23 C22 . . . -169.5(7) no
C17 C18 C23 C24 . . . 12.1(10) no
C19 C18 C23 C22 . . . 1.5(10) no
C19 C18 C23 C24 . . . -176.9(6) no
C18 C19 C20 C21 . . . 1.4(13) no
C19 C20 C21 C22 . . . -0.6(14) no
C20 C21 C22 C23 . . . 0.2(14) no
C21 C22 C23 C18 . . . -0.7(12) no
C21 C22 C23 C24 . . . 177.7(8) no
C18 C23 C24 O19 . . . 46.1(9) no
C18 C23 C24 O20 . . . -134.2(7) no
C22 C23 C24 O19 . . . -132.3(7) no
C22 C23 C24 O20 . . . 47.4(10) no
