#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:44:48 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179762 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/58/7005875.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_7005875
loop_
_publ_author_name
'Mahata, Partha'
'Ramya, K. V.'
'Natarajan, Srinivasan'
_publ_section_title
;
 Synthesis, structure and optical properties of rare-earth benzene
 carboxylates.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4017
_journal_page_last               4026
_journal_paper_doi               10.1039/b706363f
_journal_year                    2007
_chemical_formula_sum            'C32 H22 La2 O18'
_chemical_formula_weight         972.32
_chemical_name_common            'Lanthanum carboxylate'
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 95.710(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.3780(19)
_cell_length_b                   14.177(3)
_cell_length_c                   21.525(4)
_cell_measurement_reflns_used    7432
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.00
_cell_measurement_theta_min      1.72
_cell_volume                     3151.2(11)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
'Ortep-3 for Windows (Farrugia, 1999) and CAMERON (Watkin et al., 1993)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_sigmaI/netI    0.0427
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            26976
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    2.763
_exptl_absorpt_correction_T_max  0.7697
_exptl_absorpt_correction_T_min  0.6361
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.049
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Block type'
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.774
_refine_diff_density_min         -0.479
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     485
_refine_ls_number_reflns         7432
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0309
_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)+(0.0229P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0559
_refine_ls_wR_factor_ref         0.0591
_reflns_number_gt                6266
_reflns_number_total             7432
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b706363f.txt
_cod_data_source_block           Compound(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'multi -scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        3151.3(10)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7005875
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
La1 La 0.142414(17) 0.304683(12) 0.261304(8) 0.01381(5) Uani 1 1 d . . .
La2 La 0.065228(18) 0.567115(12) 0.310657(8) 0.01420(5) Uani 1 1 d . . .
O1 O -0.0053(2) 0.27593(15) 0.35365(10) 0.0222(5) Uani 1 1 d . . .
O2 O -0.0444(2) 0.40814(15) 0.30231(10) 0.0184(5) Uani 1 1 d . . .
O3 O 0.2216(2) 0.41837(15) 0.34889(10) 0.0214(5) Uani 1 1 d . . .
O4 O 0.1226(2) 0.46489(15) 0.21613(10) 0.0193(5) Uani 1 1 d . . .
O5 O 0.0694(2) -0.24271(15) 0.30421(10) 0.0205(5) Uani 1 1 d . . .
O6 O 0.2110(2) 0.25559(17) 0.66334(11) 0.0295(6) Uani 1 1 d . . .
O7 O 0.3756(3) 0.3569(2) 0.25184(15) 0.0385(7) Uani 1 1 d D . .
O8 O 0.1048(2) 0.11419(15) 0.27346(10) 0.0201(5) Uani 1 1 d . . .
O9 O 0.2816(2) 0.18320(15) 0.31617(12) 0.0298(6) Uani 1 1 d . . .
O10 O 0.1245(3) 0.50129(17) 0.41694(11) 0.0320(6) Uani 1 1 d . . .
O11 O 0.2062(2) 0.60720(16) 0.22060(11) 0.0269(6) Uani 1 1 d . . .
O12 O 0.2351(2) -0.31620(15) 0.35510(11) 0.0237(5) Uani 1 1 d . . .
O13 O 0.1049(2) 0.38532(17) 0.63121(11) 0.0313(6) Uani 1 1 d . . .
C1 C 0.1766(3) 0.5347(2) 0.19034(15) 0.0173(7) Uani 1 1 d . . .
C2 C 0.1947(3) 0.5266(2) 0.12298(15) 0.0183(7) Uani 1 1 d . . .
C3 C 0.1349(3) 0.4541(2) 0.08752(16) 0.0216(7) Uani 1 1 d . . .
H3 H 0.0872 0.4089 0.1066 0.026 Uiso 1 1 calc R . .
C4 C 0.1458(3) 0.4485(2) 0.02402(16) 0.0224(8) Uani 1 1 d . . .
C5 C 0.2195(4) 0.5148(3) -0.00367(17) 0.0304(9) Uani 1 1 d . . .
H5 H 0.2283 0.5107 -0.0462 0.036 Uiso 1 1 calc R . .
C6 C 0.2801(4) 0.5867(3) 0.03085(17) 0.0325(9) Uani 1 1 d . . .
H6 H 0.3301 0.6305 0.0119 0.039 Uiso 1 1 calc R . .
C7 C 0.2661(3) 0.5935(2) 0.09413(16) 0.0247(8) Uani 1 1 d . . .
H7 H 0.3047 0.6431 0.1173 0.030 Uiso 1 1 calc R . .
C8 C 0.0738(3) 0.3712(2) -0.01105(17) 0.0264(8) Uani 1 1 d . . .
O21 O 0.0066(3) 0.31530(18) 0.01259(12) 0.0373(7) Uani 1 1 d . . .
O22 O 0.0899(3) 0.37082(18) -0.07179(11) 0.0370(7) Uani 1 1 d . . .
H22 H 0.0485 0.3272 -0.0890 0.056 Uiso 1 1 calc R . .
C11 C -0.0727(3) 0.3488(2) 0.34379(15) 0.0176(7) Uani 1 1 d . . .
C12 C -0.1854(3) 0.3710(2) 0.37926(16) 0.0207(7) Uani 1 1 d . . .
C13 C -0.2822(3) 0.4308(2) 0.35323(16) 0.0239(8) Uani 1 1 d . . .
H13 H -0.2794 0.4535 0.3128 0.029 Uiso 1 1 calc R . .
C14 C -0.3829(3) 0.4569(2) 0.38752(16) 0.0233(8) Uani 1 1 d . . .
C15 C -0.3867(4) 0.4225(2) 0.44778(17) 0.0289(8) Uani 1 1 d . . .
H15 H -0.4536 0.4404 0.4710 0.035 Uiso 1 1 calc R . .
C16 C -0.2913(4) 0.3616(3) 0.47336(18) 0.0323(9) Uani 1 1 d . . .
H16 H -0.2946 0.3381 0.5135 0.039 Uiso 1 1 calc R . .
C17 C -0.1910(3) 0.3359(2) 0.43902(17) 0.0275(8) Uani 1 1 d . . .
H17 H -0.1270 0.2949 0.4561 0.033 Uiso 1 1 calc R . .
C18 C -0.4821(4) 0.5237(3) 0.35891(19) 0.0308(9) Uani 1 1 d . . .
O31 O -0.5481(2) 0.56754(17) 0.39981(12) 0.0375(7) Uani 1 1 d . . .
H31 H -0.6011 0.6032 0.3813 0.056 Uiso 1 1 calc R . .
O32 O -0.5027(3) 0.5355(2) 0.30320(14) 0.0520(8) Uani 1 1 d . . .
C21 C 0.1940(3) 0.4334(2) 0.40499(15) 0.0174(7) Uani 1 1 d . . .
C22 C 0.2444(3) 0.3689(2) 0.45641(14) 0.0162(7) Uani 1 1 d . . .
C23 C 0.3356(3) 0.2990(2) 0.44672(16) 0.0219(7) Uani 1 1 d . . .
H23 H 0.3677 0.2933 0.4081 0.026 Uiso 1 1 calc R . .
C24 C 0.3775(3) 0.2387(2) 0.49483(16) 0.0264(8) Uani 1 1 d . . .
H24 H 0.4388 0.1926 0.4888 0.032 Uiso 1 1 calc R . .
C25 C 0.3289(3) 0.2466(2) 0.55182(16) 0.0230(8) Uani 1 1 d . . .
H25 H 0.3574 0.2054 0.5839 0.028 Uiso 1 1 calc R . .
C26 C 0.2387(3) 0.3147(2) 0.56202(15) 0.0183(7) Uani 1 1 d . . .
C27 C 0.1975(3) 0.3767(2) 0.51437(15) 0.0178(7) Uani 1 1 d . . .
H27 H 0.1382 0.4238 0.5213 0.021 Uiso 1 1 calc R . .
C28 C 0.1809(3) 0.3189(2) 0.62310(16) 0.0218(7) Uani 1 1 d . . .
C31 C 0.2153(3) 0.1101(2) 0.30496(15) 0.0189(7) Uani 1 1 d . . .
C32 C 0.2701(3) 0.0179(2) 0.32789(15) 0.0172(7) Uani 1 1 d . . .
C33 C 0.3973(3) 0.0153(2) 0.35438(18) 0.0299(9) Uani 1 1 d . . .
H33 H 0.4458 0.0706 0.3579 0.036 Uiso 1 1 calc R . .
C34 C 0.4527(4) -0.0689(2) 0.3757(2) 0.0416(11) Uani 1 1 d . . .
H34 H 0.5378 -0.0702 0.3938 0.050 Uiso 1 1 calc R . .
C35 C 0.3811(3) -0.1509(2) 0.36992(19) 0.0339(10) Uani 1 1 d . . .
H35 H 0.4185 -0.2074 0.3843 0.041 Uiso 1 1 calc R . .
C36 C 0.2544(3) -0.1502(2) 0.34308(15) 0.0183(7) Uani 1 1 d . . .
C37 C 0.1983(3) -0.0648(2) 0.32274(14) 0.0173(7) Uani 1 1 d . . .
H37 H 0.1124 -0.0633 0.3057 0.021 Uiso 1 1 calc R . .
C38 C 0.1815(3) -0.2411(2) 0.33364(14) 0.0167(7) Uani 1 1 d . . .
O100 O 0.5545(4) 0.2171(3) 0.2636(2) 0.0746(12) Uani 1 1 d D . .
H51 H 0.429(4) 0.312(3) 0.251(3) 0.11(2) Uiso 1 1 d D . .
H52 H 0.409(4) 0.4090(17) 0.264(2) 0.068(16) Uiso 1 1 d D . .
H102 H 0.6319(18) 0.198(3) 0.269(2) 0.076(19) Uiso 1 1 d D . .
H101 H 0.526(5) 0.171(3) 0.242(2) 0.10(2) Uiso 1 1 d 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 La1 O4 90.11(8) 4_565 . ?
O6 La1 O9 87.82(9) 4_565 . ?
O4 La1 O9 148.25(7) . . ?
O6 La1 O3 139.22(8) 4_565 . ?
O4 La1 O3 73.65(7) . . ?
O9 La1 O3 87.55(7) . . ?
O6 La1 O7 70.94(9) 4_565 . ?
O4 La1 O7 75.24(9) . . ?
O9 La1 O7 74.15(9) . . ?
O3 La1 O7 68.82(8) . . ?
O6 La1 O5 75.12(8) 4_565 2 ?
O4 La1 O5 89.49(7) . 2 ?
O9 La1 O5 120.37(7) . 2 ?
O3 La1 O5 139.65(7) . 2 ?
O7 La1 O5 142.49(9) . 2 ?
O6 La1 O2 139.96(7) 4_565 . ?
O4 La1 O2 65.64(7) . . ?
O9 La1 O2 129.68(8) . . ?
O3 La1 O2 66.24(7) . . ?
O7 La1 O2 126.54(8) . . ?
O5 La1 O2 73.41(7) 2 . ?
O6 La1 O1 146.07(7) 4_565 . ?
O4 La1 O1 113.78(7) . . ?
O9 La1 O1 83.63(8) . . ?
O3 La1 O1 73.25(7) . . ?
O7 La1 O1 136.38(9) . . ?
O5 La1 O1 81.11(7) 2 . ?
O2 La1 O1 48.78(6) . . ?
O6 La1 O8 78.16(7) 4_565 . ?
O4 La1 O8 159.18(7) . . ?
O9 La1 O8 49.52(7) . . ?
O3 La1 O8 126.09(7) . . ?
O7 La1 O8 115.91(8) . . ?
O5 La1 O8 70.99(6) 2 . ?
O2 La1 O8 113.38(7) . . ?
O1 La1 O8 71.33(7) . . ?
O6 La1 C31 82.09(9) 4_565 . ?
O4 La1 C31 168.86(8) . . ?
O9 La1 C31 24.30(8) . . ?
O3 La1 C31 107.34(8) . . ?
O7 La1 C31 94.62(10) . . ?
O5 La1 C31 96.12(8) 2 . ?
O2 La1 C31 125.22(8) . . ?
O1 La1 C31 76.70(8) . . ?
O8 La1 C31 25.22(7) . . ?
O6 La1 C11 149.96(8) 4_565 . ?
O4 La1 C11 90.19(8) . . ?
O9 La1 C11 106.95(9) . . ?
O3 La1 C11 68.97(8) . . ?
O7 La1 C11 137.68(9) . . ?
O5 La1 C11 74.85(8) 2 . ?
O2 La1 C11 24.71(7) . . ?
O1 La1 C11 24.13(7) . . ?
O8 La1 C11 91.55(7) . . ?
C31 La1 C11 100.56(9) . . ?
O6 La1 La2 129.90(6) 4_565 . ?
O4 La1 La2 39.94(5) . . ?
O9 La1 La2 130.44(6) . . ?
O3 La1 La2 43.11(5) . . ?
O7 La1 La2 88.16(7) . . ?
O5 La1 La2 101.92(5) 2 . ?
O2 La1 La2 38.68(5) . . ?
O1 La1 La2 78.30(5) . . ?
O8 La1 La2 149.49(5) . . ?
C31 La1 La2 146.33(6) . . ?
C11 La1 La2 58.25(6) . . ?
O13 La2 O8 78.22(8) 3_566 2 ?
O13 La2 O10 75.51(8) 3_566 . ?
O8 La2 O10 149.40(8) 2 . ?
O13 La2 O2 86.40(8) 3_566 . ?
O8 La2 O2 84.60(7) 2 . ?
O10 La2 O2 78.41(8) . . ?
O13 La2 O12 98.18(8) 3_566 1_565 ?
O8 La2 O12 121.03(7) 2 1_565 ?
O10 La2 O12 78.39(8) . 1_565 ?
O2 La2 O12 154.38(7) . 1_565 ?
O13 La2 O11 146.81(8) 3_566 . ?
O8 La2 O11 79.06(8) 2 . ?
O10 La2 O11 131.26(8) . . ?
O2 La2 O11 115.12(7) . . ?
O12 La2 O11 73.59(7) 1_565 . ?
O13 La2 O4 144.16(8) 3_566 . ?
O8 La2 O4 77.43(7) 2 . ?
O10 La2 O4 116.91(7) . . ?
O2 La2 O4 65.50(7) . . ?
O12 La2 O4 116.87(7) 1_565 . ?
O11 La2 O4 49.73(7) . . ?
O13 La2 O5 76.05(8) 3_566 1_565 ?
O8 La2 O5 73.07(7) 2 1_565 ?
O10 La2 O5 114.68(7) . 1_565 ?
O2 La2 O5 153.86(7) . 1_565 ?
O12 La2 O5 49.73(6) 1_565 1_565 ?
O11 La2 O5 74.38(7) . 1_565 ?
O4 La2 O5 120.49(7) . 1_565 ?
O13 La2 O3 120.84(7) 3_566 . ?
O8 La2 O3 141.36(7) 2 . ?
O10 La2 O3 49.47(7) . . ?
O2 La2 O3 65.34(7) . . ?
O12 La2 O3 91.15(7) 1_565 . ?
O11 La2 O3 91.82(7) . . ?
O4 La2 O3 68.47(6) . . ?
O5 La2 O3 140.59(6) 1_565 . ?
O13 La2 C1 151.77(8) 3_566 . ?
O8 La2 C1 73.55(8) 2 . ?
O10 La2 C1 131.30(8) . . ?
O2 La2 C1 90.67(8) . . ?
O12 La2 C1 96.51(8) 1_565 . ?
O11 La2 C1 24.52(7) . . ?
O4 La2 C1 25.67(7) . . ?
O5 La2 C1 95.72(8) 1_565 . ?
O3 La2 C1 82.70(7) . . ?
O13 La2 C21 97.37(9) 3_566 . ?
O8 La2 C21 154.03(8) 2 . ?
O10 La2 C21 24.07(8) . . ?
O2 La2 C21 69.53(8) . . ?
O12 La2 C21 84.87(8) 1_565 . ?
O11 La2 C21 113.39(8) . . ?
O4 La2 C21 93.21(8) . . ?
O5 La2 C21 131.21(7) 1_565 . ?
O3 La2 C21 25.42(7) . . ?
C1 La2 C21 107.87(9) . . ?
O13 La2 C38 87.91(9) 3_566 1_565 ?
O8 La2 C38 96.98(8) 2 1_565 ?
O10 La2 C38 97.45(8) . 1_565 ?
O2 La2 C38 173.66(8) . 1_565 ?
O12 La2 C38 24.72(7) 1_565 1_565 ?
O11 La2 C38 71.22(8) . 1_565 ?
O4 La2 C38 120.83(8) . 1_565 ?
O5 La2 C38 25.05(7) 1_565 1_565 ?
O3 La2 C38 115.63(8) . 1_565 ?
C1 La2 C38 95.67(9) . 1_565 ?
C21 La2 C38 108.51(8) . 1_565 ?
C11 O1 La1 95.76(19) . . ?
C11 O2 La2 132.02(19) . . ?
C11 O2 La1 95.43(18) . . ?
La2 O2 La1 100.27(7) . . ?
C21 O3 La1 135.43(19) . . ?
C21 O3 La2 88.54(18) . . ?
La1 O3 La2 97.28(7) . . ?
C1 O4 La1 148.4(2) . . ?
C1 O4 La2 92.96(18) . . ?
La1 O4 La2 102.69(8) . . ?
C38 O5 La1 163.3(2) . 2_545 ?
C38 O5 La2 90.61(18) . 1_545 ?
La1 O5 La2 105.72(7) 2_545 1_545 ?
C28 O6 La1 139.9(2) . 4_566 ?
La1 O7 H51 114(4) . . ?
La1 O7 H52 127(3) . . ?
H51 O7 H52 114(5) . . ?
C31 O8 La2 155.5(2) . 2_545 ?
C31 O8 La1 88.10(18) . . ?
La2 O8 La1 106.95(7) 2_545 . ?
C31 O9 La1 101.54(19) . . ?
C21 O10 La2 101.3(2) . . ?
C1 O11 La2 94.70(19) . . ?
C38 O12 La2 98.46(18) . 1_545 ?
C28 O13 La2 143.5(2) . 3_566 ?
O11 C1 O4 120.4(3) . . ?
O11 C1 C2 121.9(3) . . ?
O4 C1 C2 117.6(3) . . ?
O11 C1 La2 60.78(17) . . ?
O4 C1 La2 61.37(16) . . ?
C2 C1 La2 163.7(2) . . ?
C7 C2 C3 119.3(3) . . ?
C7 C2 C1 120.6(3) . . ?
C3 C2 C1 120.1(3) . . ?
C4 C3 C2 120.6(3) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C5 C4 C3 119.3(3) . . ?
C5 C4 C8 123.6(3) . . ?
C3 C4 C8 117.2(3) . . ?
C6 C5 C4 120.9(3) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 C7 119.6(3) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 H6 120.2 . . ?
C6 C7 C2 120.3(3) . . ?
C6 C7 H7 119.8 . . ?
C2 C7 H7 119.8 . . ?
O21 C8 O22 123.2(3) . . ?
O21 C8 C4 123.6(3) . . ?
O22 C8 C4 113.2(3) . . ?
C8 O22 H22 109.5 . . ?
O1 C11 O2 119.7(3) . . ?
O1 C11 C12 122.6(3) . . ?
O2 C11 C12 117.6(3) . . ?
O1 C11 La1 60.11(17) . . ?
O2 C11 La1 59.86(16) . . ?
C12 C11 La1 175.2(2) . . ?
C17 C12 C13 119.9(3) . . ?
C17 C12 C11 120.4(3) . . ?
C13 C12 C11 119.6(3) . . ?
C14 C13 C12 120.0(3) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 119.7(3) . . ?
C13 C14 C18 118.5(3) . . ?
C15 C14 C18 121.8(3) . . ?
C16 C15 C14 120.2(3) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C17 C16 C15 119.9(4) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C16 C17 C12 120.2(3) . . ?
C16 C17 H17 119.9 . . ?
C12 C17 H17 119.9 . . ?
O32 C18 O31 122.9(4) . . ?
O32 C18 C14 123.1(4) . . ?
O31 C18 C14 114.0(3) . . ?
C18 O31 H31 109.5 . . ?
O10 C21 O3 120.6(3) . . ?
O10 C21 C22 119.3(3) . . ?
O3 C21 C22 120.1(3) . . ?
O10 C21 La2 54.67(16) . . ?
O3 C21 La2 66.04(16) . . ?
C22 C21 La2 173.0(2) . . ?
C27 C22 C23 119.6(3) . . ?
C27 C22 C21 119.4(3) . . ?
C23 C22 C21 121.1(3) . . ?
C24 C23 C22 119.6(3) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C25 C24 C23 120.1(3) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 C26 121.0(3) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 H25 119.5 . . ?
C25 C26 C27 119.4(3) . . ?
C25 C26 C28 120.3(3) . . ?
C27 C26 C28 120.2(3) . . ?
C26 C27 C22 120.3(3) . . ?
C26 C27 H27 119.9 . . ?
C22 C27 H27 119.9 . . ?
O13 C28 O6 123.7(3) . . ?
O13 C28 C26 117.7(3) . . ?
O6 C28 C26 118.6(3) . . ?
O9 C31 O8 120.8(3) . . ?
O9 C31 C32 118.4(3) . . ?
O8 C31 C32 120.7(3) . . ?
O9 C31 La1 54.16(16) . . ?
O8 C31 La1 66.68(16) . . ?
C32 C31 La1 172.2(2) . . ?
C33 C32 C37 119.5(3) . . ?
C33 C32 C31 118.5(3) . . ?
C37 C32 C31 122.0(3) . . ?
C34 C33 C32 120.5(3) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C35 C34 C33 119.7(3) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C34 C35 C36 120.9(3) . . ?
C34 C35 H35 119.6 . . ?
C36 C35 H35 119.6 . . ?
C35 C36 C37 119.2(3) . . ?
C35 C36 C38 119.8(3) . . ?
C37 C36 C38 121.0(3) . . ?
C32 C37 C36 120.3(3) . . ?
C32 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
O12 C38 O5 121.0(3) . . ?
O12 C38 C36 118.4(3) . . ?
O5 C38 C36 120.6(3) . . ?
O12 C38 La2 56.81(15) . 1_545 ?
O5 C38 La2 64.34(16) . 1_545 ?
C36 C38 La2 173.2(2) . 1_545 ?
H102 O100 H101 96(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
La1 O6 2.446(2) 4_565 ?
La1 O4 2.471(2) . ?
La1 O9 2.472(2) . ?
La1 O3 2.553(2) . ?
La1 O7 2.558(3) . ?
La1 O5 2.580(2) 2 ?
La1 O2 2.651(2) . ?
La1 O1 2.659(2) . ?
La1 O8 2.745(2) . ?
La1 C31 2.987(3) . ?
La1 C11 3.052(3) . ?
La1 La2 3.9727(7) . ?
La2 O13 2.361(2) 3_566 ?
La2 O8 2.490(2) 2 ?
La2 O10 2.491(2) . ?
La2 O2 2.523(2) . ?
La2 O12 2.535(2) 1_565 ?
La2 O11 2.605(2) . ?
La2 O4 2.615(2) . ?
La2 O5 2.700(2) 1_565 ?
La2 O3 2.737(2) . ?
La2 C1 2.975(3) . ?
La2 C21 2.994(3) . ?
La2 C38 2.996(3) 1_565 ?
O1 C11 1.254(4) . ?
O2 C11 1.282(4) . ?
O3 C21 1.286(4) . ?
O4 C1 1.290(4) . ?
O5 C38 1.268(4) . ?
O5 La1 2.580(2) 2_545 ?
O5 La2 2.700(2) 1_545 ?
O6 C28 1.265(4) . ?
O6 La1 2.446(2) 4_566 ?
O7 H51 0.849(10) . ?
O7 H52 0.846(10) . ?
O8 C31 1.274(4) . ?
O8 La2 2.490(2) 2_545 ?
O9 C31 1.255(4) . ?
O10 C21 1.245(4) . ?
O11 C1 1.239(4) . ?
O12 C38 1.267(4) . ?
O12 La2 2.535(2) 1_545 ?
O13 C28 1.252(4) . ?
O13 La2 2.361(2) 3_566 ?
C1 C2 1.485(4) . ?
C2 C7 1.388(4) . ?
C2 C3 1.389(4) . ?
C3 C4 1.385(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.384(5) . ?
C4 C8 1.489(5) . ?
C5 C6 1.376(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.388(5) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 O21 1.201(4) . ?
C8 O22 1.335(4) . ?
O22 H22 0.8200 . ?
C11 C12 1.493(5) . ?
C12 C17 1.386(5) . ?
C12 C13 1.389(4) . ?
C13 C14 1.389(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.390(5) . ?
C14 C18 1.487(5) . ?
C15 C16 1.386(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.384(5) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 O32 1.209(4) . ?
C18 O31 1.323(4) . ?
O31 H31 0.8200 . ?
C21 C22 1.490(4) . ?
C22 C27 1.388(4) . ?
C22 C23 1.400(4) . ?
C23 C24 1.380(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.377(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.377(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.386(4) . ?
C26 C28 1.500(5) . ?
C27 H27 0.9300 . ?
C31 C32 1.489(4) . ?
C32 C33 1.385(4) . ?
C32 C37 1.388(4) . ?
C33 C34 1.384(5) . ?
C33 H33 0.9300 . ?
C34 C35 1.378(5) . ?
C34 H34 0.9300 . ?
C35 C36 1.382(4) . ?
C35 H35 0.9300 . ?
C36 C37 1.395(4) . ?
C36 C38 1.499(4) . ?
C37 H37 0.9300 . ?
C38 La2 2.996(3) 1_545 ?
O100 H102 0.843(10) . ?
O100 H101 0.844(10) . ?
