# Supplementary Material (ESI) for CrystEngComm # This journal is (c) The Royal Society of Chemistry 2010 data_global _journal_name_full CrystEngComm _journal_coden_Cambridge 1350 _publ_contact_author_name 'Jeong, Nakcheol' _publ_contact_author_email njeong@korea.ac.kr _publ_section_title ; Near Achiral Metal-Organic Framework from Conformationally Flexible Homochiral Ligands Resulted by the Preferential Formation of Pseudo-inversion Center in Asymmetric Unit ; loop_ _publ_author_name N.Jeong B.H.Lee K.S.Jeong Q.Li J.Kim S.Choi data_lar _database_code_depnum_ccdc_archive 'CCDC 779227' #TrackingRef '- La-()-1.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C32 H36 La N O10' _chemical_formula_weight 733.53 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' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P(-1) loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.799(2) _cell_length_b 11.272(3) _cell_length_c 15.935(4) _cell_angle_alpha 70.517(4) _cell_angle_beta 84.668(4) _cell_angle_gamma 71.046(4) _cell_volume 1569.1(7) _cell_formula_units_Z 2 _cell_measurement_temperature 273(2) _cell_measurement_reflns_used 4510 _cell_measurement_theta_min 2.2 _cell_measurement_theta_max 28.1 _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.553 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 744 _exptl_absorpt_coefficient_mu 1.419 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 273(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 8692 _diffrn_reflns_av_R_equivalents 0.0325 _diffrn_reflns_av_sigmaI/netI 0.0837 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_theta_min 2.02 _diffrn_reflns_theta_max 28.19 _reflns_number_total 6544 _reflns_number_gt 5276 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0672P)^2^+25.6931P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 6544 _refine_ls_number_parameters 428 _refine_ls_number_restraints 34 _refine_ls_R_factor_all 0.0895 _refine_ls_R_factor_gt 0.0726 _refine_ls_wR_factor_ref 0.1954 _refine_ls_wR_factor_gt 0.1882 _refine_ls_goodness_of_fit_ref 1.060 _refine_ls_restrained_S_all 1.074 _refine_ls_shift/su_max 0.161 _refine_ls_shift/su_mean 0.003 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 0.21909(5) 0.44932(5) 0.01073(3) 0.01897(16) Uani 1 1 d . . . O1A O 0.1096(8) 0.5740(8) 0.1134(5) 0.0425(19) Uani 1 1 d . . . O2A O -0.1222(8) 0.5919(8) 0.1104(5) 0.0433(19) Uani 1 1 d . . . C1A C -0.157(2) 0.8153(13) 0.4353(8) 0.114(9) Uani 1 1 d D . . C2A C -0.1058(17) 0.7557(12) 0.3610(8) 0.053(3) Uani 1 1 d U . . C3A C 0.0279(17) 0.7356(13) 0.3222(9) 0.059(4) Uani 1 1 d . . . H3A H 0.1005 0.7523 0.3458 0.071 Uiso 1 1 calc R . . C4A C 0.0575(13) 0.6914(11) 0.2490(7) 0.039(2) Uani 1 1 d . . . H4A H 0.1471 0.6829 0.2223 0.047 Uiso 1 1 calc R . . C5A C -0.0453(10) 0.6603(9) 0.2164(6) 0.028(2) Uani 1 1 d U . . C6A C -0.1810(13) 0.6799(13) 0.2546(9) 0.050(3) Uani 1 1 d . . . H6A H -0.2525 0.6609 0.2319 0.060 Uiso 1 1 calc R . . C7A C -0.2101(18) 0.7269(14) 0.3255(9) 0.064(4) Uani 1 1 d . . . H7A H -0.3015 0.7396 0.3502 0.077 Uiso 1 1 calc R . . C8A C -0.0172(10) 0.6064(10) 0.1404(6) 0.029(2) Uani 1 1 d . . . O1B O 0.1913(9) 1.2562(8) 0.1456(6) 0.056(2) Uani 1 1 d . . . O2B O -0.0066(7) 1.3548(6) 0.0655(4) 0.0288(14) Uani 1 1 d . . . C1B C -0.2506(17) 0.9598(14) 0.3998(9) 0.082(6) Uani 1 1 d D . . C2B C -0.1597(16) 1.0403(11) 0.3344(8) 0.051(3) Uani 1 1 d . . . C3B C -0.0477(18) 1.0733(13) 0.3572(8) 0.061(4) Uani 1 1 d . . . H3B H -0.0232 1.0487 0.4170 0.073 Uiso 1 1 calc R . . C4B C 0.0290(16) 1.1421(12) 0.2932(8) 0.052(3) Uani 1 1 d . . . H4B H 0.1075 1.1588 0.3100 0.062 Uiso 1 1 calc R . . C5B C -0.0110(11) 1.1865(10) 0.2039(6) 0.029(2) Uani 1 1 d . . . C6B C -0.1238(11) 1.1555(10) 0.1818(7) 0.032(2) Uani 1 1 d . . . H6B H -0.1523 1.1845 0.1224 0.039 Uiso 1 1 calc R . . C7B C -0.1968(13) 1.0817(11) 0.2459(8) 0.045(3) Uani 1 1 d . . . H7B H -0.2715 1.0603 0.2287 0.055 Uiso 1 1 calc R . . C8B C 0.0624(10) 1.2706(10) 0.1345(7) 0.029(2) Uani 1 1 d . . . O3A O -0.156(2) 0.7232(17) 0.5126(10) 0.061(5) Uani 0.50 1 d PD . . C9A C -0.046(6) 0.617(6) 0.572(4) 0.21(2) Uiso 0.50 1 d PD . . H9A1 H -0.0001 0.6532 0.6038 0.250 Uiso 0.50 1 calc PR . . H9A2 H 0.0247 0.5713 0.5381 0.250 Uiso 0.50 1 calc PR . . H9A3 H -0.0890 0.5562 0.6137 0.250 Uiso 0.50 1 calc PR . . O6A O -0.244(4) 0.983(2) 0.4761(15) 0.21(3) Uani 0.50 1 d PD . . C18A C -0.371(5) 1.099(5) 0.467(5) 0.21(2) Uiso 0.50 1 d PD . . H18A H -0.4245 1.1167 0.4146 0.250 Uiso 0.50 1 calc PR . . H18B H -0.3408 1.1736 0.4626 0.250 Uiso 0.50 1 calc PR . . H18C H -0.4300 1.0817 0.5184 0.250 Uiso 0.50 1 calc PR . . O3B O -0.3866(15) 0.9761(13) 0.3694(11) 0.044(4) Uani 0.50 1 d PD . . C9B C -0.502(2) 1.1013(19) 0.3547(19) 0.060(7) Uiso 0.50 1 d PD . . H9B1 H -0.5606 1.0973 0.4065 0.072 Uiso 0.50 1 calc PR . . H9B2 H -0.5598 1.1175 0.3043 0.072 Uiso 0.50 1 calc PR . . H9B3 H -0.4607 1.1716 0.3434 0.072 Uiso 0.50 1 calc PR . . O6B O -0.0590(15) 0.8008(14) 0.4883(9) 0.038(3) Uani 0.50 1 d PD . . C18B C -0.007(3) 0.6676(19) 0.5503(18) 0.060(7) Uiso 0.50 1 d PD . . H181 H -0.0877 0.6408 0.5794 0.072 Uiso 0.50 1 calc PR . . H182 H 0.0554 0.6657 0.5940 0.072 Uiso 0.50 1 calc PR . . H183 H 0.0452 0.6080 0.5187 0.072 Uiso 0.50 1 calc PR . . O1C O 0.3609(7) 0.5747(7) -0.0883(4) 0.0291(15) Uani 1 1 d . . . O2C O 0.5761(7) 0.6001(7) -0.1077(4) 0.0308(15) Uani 1 1 d . . . O3C O 0.3584(15) 0.6514(16) -0.5419(10) 0.044(4) Uani 0.50 1 d PD . . O3C' O 0.5090(18) 0.6487(17) -0.5511(11) 0.046(4) Uani 0.50 1 d PD . . C1C C 0.463(2) 0.5639(14) -0.4916(10) 0.117(9) Uani 1 1 d D . . C2C C 0.4786(19) 0.5606(17) -0.3974(9) 0.072(5) Uani 1 1 d . . . C3C C 0.3563(17) 0.5590(17) -0.3461(10) 0.072(5) Uani 1 1 d . . . H3C H 0.2747 0.5557 -0.3695 0.087 Uiso 1 1 calc R . . C4C C 0.3560(13) 0.5622(12) -0.2598(7) 0.043(3) Uani 1 1 d . . . H4C H 0.2744 0.5595 -0.2253 0.051 Uiso 1 1 calc R . . C5C C 0.4741(10) 0.5691(9) -0.2250(6) 0.0262(19) Uani 1 1 d . . . C6C C 0.5987(13) 0.5668(14) -0.2752(7) 0.048(3) Uani 1 1 d . . . H6C H 0.6812 0.5675 -0.2510 0.058 Uiso 1 1 calc R . . C7C C 0.5986(16) 0.5635(17) -0.3610(9) 0.068(4) Uani 1 1 d . . . H7C H 0.6813 0.5633 -0.3948 0.082 Uiso 1 1 calc R . . C8C C 0.4704(9) 0.5811(8) -0.1336(5) 0.0193(17) Uani 1 1 d . . . C9C C 0.393(3) 0.7725(16) -0.5563(17) 0.26(3) Uani 1 1 d D . . O11S O 0.4122(8) 0.2662(8) -0.0290(6) 0.051(2) Uani 1 1 d . . . N11S N 0.6269(10) 0.1371(10) -0.0596(7) 0.046(2) Uani 1 1 d . . . C11S C 0.5451(13) 0.2240(12) -0.0251(8) 0.047(3) Uani 1 1 d . . . H11S H 0.5910 0.2579 0.0057 0.057 Uiso 1 1 calc R . . C12S C 0.5639(14) 0.0847(15) -0.1155(9) 0.058(4) Uani 1 1 d . . . H12A H 0.4606 0.1060 -0.1063 0.070 Uiso 1 1 calc R . . H12B H 0.6051 -0.0110 -0.0969 0.070 Uiso 1 1 calc R . . C13S C 0.591(2) 0.141(3) -0.2122(12) 0.113(8) Uani 1 1 d . . . H13A H 0.5412 0.1116 -0.2464 0.136 Uiso 1 1 calc R . . H13B H 0.6930 0.1116 -0.2227 0.136 Uiso 1 1 calc R . . H13C H 0.5573 0.2360 -0.2298 0.136 Uiso 1 1 calc R . . C14S C 0.7832(14) 0.0835(14) -0.0436(10) 0.058(3) Uani 1 1 d . . . H14A H 0.8149 0.1437 -0.0246 0.069 Uiso 1 1 calc R . . H14B H 0.8311 0.0774 -0.0988 0.069 Uiso 1 1 calc R . . C15S C 0.8257(15) -0.0488(15) 0.0249(12) 0.081(6) Uani 1 1 d . . . H15A H 0.7856 -0.0418 0.0810 0.098 Uiso 1 1 calc R . . H15B H 0.9290 -0.0832 0.0303 0.098 Uiso 1 1 calc R . . H15C H 0.7900 -0.1075 0.0078 0.098 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 La1 0.0148(2) 0.0278(3) 0.0202(2) -0.01303(19) 0.00444(16) -0.00997(19) O1A 0.031(4) 0.063(5) 0.038(4) -0.030(4) 0.003(3) -0.008(4) O2A 0.043(4) 0.067(5) 0.041(4) -0.034(4) 0.007(3) -0.029(4) C1A 0.29(3) 0.046(9) 0.038(8) -0.030(7) 0.055(13) -0.087(14) C2A 0.086(8) 0.037(6) 0.038(5) -0.018(5) 0.016(5) -0.020(5) C3A 0.093(11) 0.050(8) 0.050(7) -0.024(6) -0.021(7) -0.028(8) C4A 0.047(7) 0.040(6) 0.039(6) -0.018(5) -0.004(5) -0.017(5) C5A 0.030(5) 0.027(5) 0.030(4) -0.014(4) -0.002(4) -0.009(4) C6A 0.044(7) 0.066(8) 0.062(8) -0.045(7) 0.019(6) -0.025(6) C7A 0.083(11) 0.058(9) 0.063(9) -0.036(7) 0.031(8) -0.028(8) C8A 0.029(5) 0.032(5) 0.035(5) -0.022(4) -0.003(4) -0.008(4) O1B 0.039(5) 0.051(5) 0.062(5) 0.016(4) -0.013(4) -0.023(4) O2B 0.030(4) 0.029(4) 0.028(3) -0.005(3) 0.003(3) -0.016(3) C1B 0.148(17) 0.056(9) 0.067(9) -0.041(8) 0.068(11) -0.061(10) C2B 0.089(10) 0.030(6) 0.044(7) -0.023(5) 0.029(6) -0.028(6) C3B 0.116(13) 0.052(8) 0.028(6) -0.010(5) 0.004(7) -0.048(8) C4B 0.081(10) 0.048(7) 0.038(6) -0.010(5) -0.007(6) -0.038(7) C5B 0.033(5) 0.028(5) 0.024(4) -0.008(4) 0.006(4) -0.009(4) C6B 0.030(5) 0.026(5) 0.036(5) -0.005(4) 0.004(4) -0.008(4) C7B 0.039(6) 0.037(6) 0.061(8) -0.016(6) 0.016(5) -0.017(5) C8B 0.025(5) 0.027(5) 0.036(5) -0.007(4) -0.002(4) -0.011(4) O3A 0.092(15) 0.062(12) 0.044(10) -0.013(9) 0.009(9) -0.047(11) O6A 0.40(6) 0.052(15) 0.20(3) -0.08(2) 0.24(4) -0.11(3) O3B 0.031(8) 0.028(8) 0.076(12) -0.019(8) 0.010(7) -0.015(7) O6B 0.043(9) 0.043(9) 0.034(8) -0.020(7) -0.001(6) -0.012(7) O1C 0.025(3) 0.046(4) 0.024(3) -0.017(3) 0.006(3) -0.016(3) O2C 0.023(3) 0.048(4) 0.028(3) -0.018(3) 0.004(3) -0.014(3) O3C 0.037(9) 0.064(11) 0.035(8) -0.026(8) 0.002(6) -0.010(8) O3C' 0.063(11) 0.047(10) 0.038(9) -0.029(8) 0.007(8) -0.014(8) C1C 0.18(2) 0.079(13) 0.046(9) -0.038(9) -0.023(12) 0.037(14) C2C 0.089(12) 0.085(11) 0.040(7) -0.040(7) 0.003(7) -0.006(9) C3C 0.066(10) 0.108(13) 0.058(9) -0.049(9) -0.014(7) -0.020(9) C4C 0.043(6) 0.055(7) 0.039(6) -0.028(5) -0.007(5) -0.011(6) C5C 0.030(5) 0.030(5) 0.023(4) -0.016(4) 0.002(4) -0.007(4) C6C 0.043(7) 0.078(9) 0.026(5) -0.026(6) 0.004(5) -0.014(6) C7C 0.061(9) 0.106(12) 0.040(7) -0.044(8) 0.020(6) -0.013(8) C8C 0.019(4) 0.018(4) 0.018(4) -0.006(3) 0.001(3) -0.003(3) C9C 0.60(9) 0.10(2) 0.075(16) -0.030(15) -0.02(3) -0.08(4) O11S 0.024(4) 0.054(5) 0.084(6) -0.048(5) 0.001(4) 0.002(4) N11S 0.037(5) 0.046(6) 0.056(6) -0.030(5) 0.004(4) -0.001(4) C11S 0.048(7) 0.041(7) 0.057(7) -0.024(6) -0.008(6) -0.009(6) C12S 0.038(7) 0.079(10) 0.070(9) -0.047(8) 0.002(6) -0.013(7) C13S 0.103(16) 0.19(2) 0.067(11) -0.062(14) 0.002(10) -0.045(16) C14S 0.040(7) 0.069(9) 0.068(9) -0.027(7) 0.004(6) -0.018(7) C15S 0.040(8) 0.067(10) 0.116(14) 0.012(9) -0.021(8) -0.027(7) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; 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 O1C 2.408(6) . ? La1 O2C 2.450(6) 2_665 ? La1 O1A 2.456(7) . ? La1 O2A 2.464(7) 2_565 ? La1 O11S 2.520(7) . ? La1 O2B 2.526(7) 2_575 ? La1 O1B 2.567(8) 1_545 ? La1 O2B 2.709(6) 1_545 ? La1 C8B 3.017(9) 1_545 ? La1 La1 4.0844(14) 2_565 ? O1A C8A 1.254(12) . ? O2A C8A 1.252(11) . ? O2A La1 2.464(7) 2_565 ? C1A O6B 1.273(16) . ? C1A O3A 1.319(15) . ? C1A C2A 1.519(16) . ? C1A C1B 1.52(2) . ? C2A C3A 1.38(2) . ? C2A C7A 1.38(2) . ? C3A C4A 1.387(16) . ? C3A H3A 0.9300 . ? C4A C5A 1.362(14) . ? C4A H4A 0.9300 . ? C5A C6A 1.392(15) . ? C5A C8A 1.493(12) . ? C6A C7A 1.371(17) . ? C6A H6A 0.9300 . ? C7A H7A 0.9300 . ? O1B C8B 1.242(12) . ? O1B La1 2.567(8) 1_565 ? O2B C8B 1.262(11) . ? O2B La1 2.526(7) 2_575 ? O2B La1 2.709(6) 1_565 ? C1B O6A 1.340(17) . ? C1B O3B 1.395(15) . ? C1B C2B 1.557(17) . ? C2B C7B 1.373(18) . ? C2B C3B 1.380(19) . ? C3B C4B 1.384(17) . ? C3B H3B 0.9300 . ? C4B C5B 1.390(15) . ? C4B H4B 0.9300 . ? C5B C6B 1.368(14) . ? C5B C8B 1.494(13) . ? C6B C7B 1.389(15) . ? C6B H6B 0.9300 . ? C7B H7B 0.9300 . ? C8B La1 3.017(9) 1_565 ? O3A C9A 1.446(10) . ? C9A H9A1 0.9600 . ? C9A H9A2 0.9600 . ? C9A H9A3 0.9600 . ? O6A C18A 1.452(10) . ? C18A H18A 0.9600 . ? C18A H18B 0.9600 . ? C18A H18C 0.9600 . ? O3B C9B 1.453(10) . ? C9B H9B1 0.9600 . ? C9B H9B2 0.9600 . ? C9B H9B3 0.9600 . ? O6B C18B 1.448(10) . ? C18B H181 0.9600 . ? C18B H182 0.9600 . ? C18B H183 0.9600 . ? O1C C8C 1.244(10) . ? O2C C8C 1.253(10) . ? O2C La1 2.450(6) 2_665 ? O3C C1C 1.281(15) . ? O3C C9C 1.451(10) . ? O3C' C1C 1.267(16) . ? O3C' C9C 1.469(10) . ? C1C C1C 1.49(2) 2_664 ? C1C C2C 1.509(18) . ? C2C C7C 1.37(2) . ? C2C C3C 1.39(2) . ? C3C C4C 1.387(16) . ? C3C H3C 0.9300 . ? C4C C5C 1.364(14) . ? C4C H4C 0.9300 . ? C5C C6C 1.393(14) . ? C5C C8C 1.504(11) . ? C6C C7C 1.381(15) . ? C6C H6C 0.9300 . ? C7C H7C 0.9300 . ? O11S C11S 1.232(14) . ? N11S C11S 1.294(15) . ? N11S C14S 1.464(15) . ? N11S C12S 1.487(15) . ? C11S H11S 0.9300 . ? C12S C13S 1.49(2) . ? C12S H12A 0.9700 . ? C12S H12B 0.9700 . ? C13S H13A 0.9600 . ? C13S H13B 0.9600 . ? C13S H13C 0.9600 . ? C14S C15S 1.48(2) . ? C14S H14A 0.9700 . ? C14S H14B 0.9700 . ? C15S H15A 0.9600 . ? C15S H15B 0.9600 . ? C15S H15C 0.9600 . ? 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 O1C La1 O2C 78.7(2) . 2_665 ? O1C La1 O1A 105.2(2) . . ? O2C La1 O1A 77.8(2) 2_665 . ? O1C La1 O2A 93.4(2) . 2_565 ? O2C La1 O2A 148.4(2) 2_665 2_565 ? O1A La1 O2A 133.6(3) . 2_565 ? O1C La1 O11S 79.8(3) . . ? O2C La1 O11S 76.0(2) 2_665 . ? O1A La1 O11S 151.8(3) . . ? O2A La1 O11S 72.4(3) 2_565 . ? O1C La1 O2B 84.3(2) . 2_575 ? O2C La1 O2B 138.5(2) 2_665 2_575 ? O1A La1 O2B 70.5(2) . 2_575 ? O2A La1 O2B 69.5(2) 2_565 2_575 ? O11S La1 O2B 137.5(3) . 2_575 ? O1C La1 O1B 152.4(2) . 1_545 ? O2C La1 O1B 76.6(2) 2_665 1_545 ? O1A La1 O1B 81.3(3) . 1_545 ? O2A La1 O1B 101.3(3) 2_565 1_545 ? O11S La1 O1B 82.6(3) . 1_545 ? O2B La1 O1B 122.6(2) 2_575 1_545 ? O1C La1 O2B 157.9(2) . 1_545 ? O2C La1 O2B 123.4(2) 2_665 1_545 ? O1A La1 O2B 80.7(2) . 1_545 ? O2A La1 O2B 68.5(2) 2_565 1_545 ? O11S La1 O2B 105.3(2) . 1_545 ? O2B La1 O2B 77.5(2) 2_575 1_545 ? O1B La1 O2B 48.7(2) 1_545 1_545 ? O1C La1 C8B 175.0(3) . 1_545 ? O2C La1 C8B 99.4(2) 2_665 1_545 ? O1A La1 C8B 78.8(3) . 1_545 ? O2A La1 C8B 85.9(3) 2_565 1_545 ? O11S La1 C8B 95.3(3) . 1_545 ? O2B La1 C8B 100.0(2) 2_575 1_545 ? O1B La1 C8B 24.0(2) 1_545 1_545 ? O2B La1 C8B 24.7(2) 1_545 1_545 ? O1C La1 La1 123.61(16) . 2_565 ? O2C La1 La1 145.91(15) 2_665 2_565 ? O1A La1 La1 71.75(17) . 2_565 ? O2A La1 La1 62.68(18) 2_565 2_565 ? O11S La1 La1 129.17(18) . 2_565 ? O2B La1 La1 40.36(14) 2_575 2_565 ? O1B La1 La1 83.98(18) 1_545 2_565 ? O2B La1 La1 37.14(14) 1_545 2_565 ? C8B La1 La1 60.33(18) 1_545 2_565 ? C8A O1A La1 131.2(6) . . ? C8A O2A La1 147.1(7) . 2_565 ? O6B C1A O3A 67.4(13) . . ? O6B C1A C2A 115.5(17) . . ? O3A C1A C2A 111.7(13) . . ? O6B C1A C1B 111.1(12) . . ? O3A C1A C1B 131.1(16) . . ? C2A C1A C1B 111.8(11) . . ? C3A C2A C7A 117.5(11) . . ? C3A C2A C1A 127.5(14) . . ? C7A C2A C1A 114.9(14) . . ? C2A C3A C4A 121.9(12) . . ? C2A C3A H3A 119.0 . . ? C4A C3A H3A 119.0 . . ? C5A C4A C3A 119.8(12) . . ? C5A C4A H4A 120.1 . . ? C3A C4A H4A 120.1 . . ? C4A C5A C6A 119.1(10) . . ? C4A C5A C8A 122.0(9) . . ? C6A C5A C8A 118.9(9) . . ? C7A C6A C5A 120.6(12) . . ? C7A C6A H6A 119.7 . . ? C5A C6A H6A 119.7 . . ? C6A C7A C2A 121.1(13) . . ? C6A C7A H7A 119.5 . . ? C2A C7A H7A 119.5 . . ? O2A C8A O1A 124.5(9) . . ? O2A C8A C5A 117.0(9) . . ? O1A C8A C5A 118.4(8) . . ? C8B O1B La1 98.8(6) . 1_565 ? C8B O2B La1 151.7(6) . 2_575 ? C8B O2B La1 91.4(5) . 1_565 ? La1 O2B La1 102.5(2) 2_575 1_565 ? O6A C1B O3B 117(2) . . ? O6A C1B C1A 94.1(15) . . ? O3B C1B C1A 113.5(13) . . ? O6A C1B C2B 104.0(14) . . ? O3B C1B C2B 116.7(13) . . ? C1A C1B C2B 108.6(12) . . ? C7B C2B C3B 118.0(11) . . ? C7B C2B C1B 115.7(12) . . ? C3B C2B C1B 126.3(12) . . ? C2B C3B C4B 121.5(11) . . ? C2B C3B H3B 119.2 . . ? C4B C3B H3B 119.2 . . ? C3B C4B C5B 120.2(11) . . ? C3B C4B H4B 119.9 . . ? C5B C4B H4B 119.9 . . ? C6B C5B C4B 117.9(10) . . ? C6B C5B C8B 121.0(9) . . ? C4B C5B C8B 121.1(9) . . ? C5B C6B C7B 121.7(10) . . ? C5B C6B H6B 119.1 . . ? C7B C6B H6B 119.1 . . ? C2B C7B C6B 120.5(12) . . ? C2B C7B H7B 119.7 . . ? C6B C7B H7B 119.7 . . ? O1B C8B O2B 120.8(9) . . ? O1B C8B C5B 119.3(9) . . ? O2B C8B C5B 119.9(8) . . ? O1B C8B La1 57.2(5) . 1_565 ? O2B C8B La1 63.9(5) . 1_565 ? C5B C8B La1 173.7(7) . 1_565 ? C1A O3A C9A 135(4) . . ? O3A C9A H9A1 109.5 . . ? O3A C9A H9A2 109.5 . . ? H9A1 C9A H9A2 109.5 . . ? O3A C9A H9A3 109.5 . . ? H9A1 C9A H9A3 109.5 . . ? H9A2 C9A H9A3 109.5 . . ? C1B O6A C18A 101(4) . . ? O6A C18A H18A 109.0 . . ? O6A C18A H18B 110.0 . . ? H18A C18A H18B 109.5 . . ? O6A C18A H18C 109.5 . . ? H18A C18A H18C 109.5 . . ? H18B C18A H18C 109.5 . . ? C1B O3B C9B 120.7(16) . . ? O3B C9B H9B1 109.5 . . ? O3B C9B H9B2 109.4 . . ? H9B1 C9B H9B2 109.5 . . ? O3B C9B H9B3 109.5 . . ? H9B1 C9B H9B3 109.5 . . ? H9B2 C9B H9B3 109.5 . . ? C1A O6B C18B 113.2(17) . . ? O6B C18B H181 109.5 . . ? O6B C18B H182 109.5 . . ? H181 C18B H182 109.5 . . ? O6B C18B H183 109.5 . . ? H181 C18B H183 109.5 . . ? H182 C18B H183 109.5 . . ? C8C O1C La1 151.3(6) . . ? C8C O2C La1 156.1(6) . 2_665 ? C1C O3C C9C 102.1(13) . . ? C1C O3C' C9C 101.9(13) . . ? O3C' C1C O3C 69.9(13) . . ? O3C' C1C C1C 105.2(19) . 2_664 ? O3C C1C C1C 120.4(19) . 2_664 ? O3C' C1C C2C 115.2(16) . . ? O3C C1C C2C 120.5(13) . . ? C1C C1C C2C 114.8(16) 2_664 . ? C7C C2C C3C 119.1(12) . . ? C7C C2C C1C 125.8(15) . . ? C3C C2C C1C 115.1(15) . . ? C4C C3C C2C 120.0(13) . . ? C4C C3C H3C 120.0 . . ? C2C C3C H3C 120.0 . . ? C5C C4C C3C 120.7(12) . . ? C5C C4C H4C 119.7 . . ? C3C C4C H4C 119.7 . . ? C4C C5C C6C 119.7(9) . . ? C4C C5C C8C 120.6(9) . . ? C6C C5C C8C 119.7(8) . . ? C7C C6C C5C 119.4(11) . . ? C7C C6C H6C 120.3 . . ? C5C C6C H6C 120.3 . . ? C2C C7C C6C 121.2(12) . . ? C2C C7C H7C 119.4 . . ? C6C C7C H7C 119.4 . . ? O1C C8C O2C 123.5(8) . . ? O1C C8C C5C 118.2(8) . . ? O2C C8C C5C 118.3(7) . . ? O3C C9C O3C' 60.0(10) . . ? C11S O11S La1 136.0(7) . . ? C11S N11S C14S 122.0(11) . . ? C11S N11S C12S 120.6(10) . . ? C14S N11S C12S 117.4(10) . . ? O11S C11S N11S 126.3(11) . . ? O11S C11S H11S 116.9 . . ? N11S C11S H11S 116.9 . . ? N11S C12S C13S 112.0(13) . . ? N11S C12S H12A 109.2 . . ? C13S C12S H12A 109.2 . . ? N11S C12S H12B 109.2 . . ? C13S C12S H12B 109.2 . . ? H12A C12S H12B 107.9 . . ? C12S C13S H13A 109.5 . . ? C12S C13S H13B 109.5 . . ? H13A C13S H13B 109.5 . . ? C12S C13S H13C 109.5 . . ? H13A C13S H13C 109.5 . . ? H13B C13S H13C 109.5 . . ? N11S C14S C15S 112.0(11) . . ? N11S C14S H14A 109.2 . . ? C15S C14S H14A 109.2 . . ? N11S C14S H14B 109.2 . . ? C15S C14S H14B 109.2 . . ? H14A C14S H14B 107.9 . . ? C14S C15S H15A 109.5 . . ? C14S C15S H15B 109.5 . . ? H15A C15S H15B 109.5 . . ? C14S C15S H15C 109.5 . . ? H15A C15S H15C 109.5 . . ? H15B C15S H15C 109.5 . . ? 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_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O1C La1 O1A C8A 134.0(9) . . . . ? O2C La1 O1A C8A -151.4(10) 2_665 . . . ? O2A La1 O1A C8A 24.0(11) 2_565 . . . ? O11S La1 O1A C8A -129.3(9) . . . . ? O2B La1 O1A C8A 55.8(9) 2_575 . . . ? O1B La1 O1A C8A -73.4(9) 1_545 . . . ? O2B La1 O1A C8A -24.1(9) 1_545 . . . ? C8B La1 O1A C8A -49.1(9) 1_545 . . . ? La1 La1 O1A C8A 13.1(9) 2_565 . . . ? O6B C1A C2A C3A -28(2) . . . . ? O3A C1A C2A C3A -102.0(19) . . . . ? C1B C1A C2A C3A 100.9(19) . . . . ? O6B C1A C2A C7A 156.8(13) . . . . ? O3A C1A C2A C7A 82(2) . . . . ? C1B C1A C2A C7A -74.7(16) . . . . ? C7A C2A C3A C4A 2(2) . . . . ? C1A C2A C3A C4A -174.0(12) . . . . ? C2A C3A C4A C5A -3.2(19) . . . . ? C3A C4A C5A C6A 3.1(17) . . . . ? C3A C4A C5A C8A -177.2(10) . . . . ? C4A C5A C6A C7A -1.5(19) . . . . ? C8A C5A C6A C7A 178.8(12) . . . . ? C5A C6A C7A C2A 0(2) . . . . ? C3A C2A C7A C6A 0(2) . . . . ? C1A C2A C7A C6A 176.2(13) . . . . ? La1 O2A C8A O1A -16(2) 2_565 . . . ? La1 O2A C8A C5A 167.0(9) 2_565 . . . ? La1 O1A C8A O2A -8.5(16) . . . . ? La1 O1A C8A C5A 168.5(6) . . . . ? C4A C5A C8A O2A -173.9(10) . . . . ? C6A C5A C8A O2A 5.8(15) . . . . ? C4A C5A C8A O1A 8.8(15) . . . . ? C6A C5A C8A O1A -171.5(11) . . . . ? O6B C1A C1B O6A -36(2) . . . . ? O3A C1A C1B O6A 42(3) . . . . ? C2A C1A C1B O6A -166.4(19) . . . . ? O6B C1A C1B O3B -157.8(14) . . . . ? O3A C1A C1B O3B -80(2) . . . . ? C2A C1A C1B O3B 71.4(17) . . . . ? O6B C1A C1B C2B 70.6(15) . . . . ? O3A C1A C1B C2B 148.5(19) . . . . ? C2A C1A C1B C2B -60.2(17) . . . . ? O6A C1B C2B C7B -152.6(18) . . . . ? O3B C1B C2B C7B -21.7(17) . . . . ? C1A C1B C2B C7B 108.1(14) . . . . ? O6A C1B C2B C3B 27(2) . . . . ? O3B C1B C2B C3B 158.0(14) . . . . ? C1A C1B C2B C3B -72.1(16) . . . . ? C7B C2B C3B C4B -2(2) . . . . ? C1B C2B C3B C4B 178.0(13) . . . . ? C2B C3B C4B C5B 4(2) . . . . ? C3B C4B C5B C6B -2.4(18) . . . . ? C3B C4B C5B C8B 174.9(12) . . . . ? C4B C5B C6B C7B -0.2(16) . . . . ? C8B C5B C6B C7B -177.4(10) . . . . ? C3B C2B C7B C6B -0.4(18) . . . . ? C1B C2B C7B C6B 179.4(11) . . . . ? C5B C6B C7B C2B 1.6(17) . . . . ? La1 O1B C8B O2B 6.4(11) 1_565 . . . ? La1 O1B C8B C5B -173.9(8) 1_565 . . . ? La1 O2B C8B O1B -126.2(12) 2_575 . . . ? La1 O2B C8B O1B -6.0(11) 1_565 . . . ? La1 O2B C8B C5B 54.1(17) 2_575 . . . ? La1 O2B C8B C5B 174.3(8) 1_565 . . . ? La1 O2B C8B La1 -120.2(12) 2_575 . . 1_565 ? C6B C5B C8B O1B -151.8(11) . . . . ? C4B C5B C8B O1B 31.0(16) . . . . ? C6B C5B C8B O2B 28.0(14) . . . . ? C4B C5B C8B O2B -149.2(11) . . . . ? C6B C5B C8B La1 153(6) . . . 1_565 ? C4B C5B C8B La1 -24(7) . . . 1_565 ? O6B C1A O3A C9A -42(5) . . . . ? C2A C1A O3A C9A 67(5) . . . . ? C1B C1A O3A C9A -141(5) . . . . ? O3B C1B O6A C18A -39(4) . . . . ? C1A C1B O6A C18A -159(3) . . . . ? C2B C1B O6A C18A 91(4) . . . . ? O6A C1B O3B C9B 56(2) . . . . ? C1A C1B O3B C9B 164.2(17) . . . . ? C2B C1B O3B C9B -68(2) . . . . ? O3A C1A O6B C18B 29(2) . . . . ? C2A C1A O6B C18B -75(2) . . . . ? C1B C1A O6B C18B 156.2(17) . . . . ? O2C La1 O1C C8C 68.9(12) 2_665 . . . ? O1A La1 O1C C8C 142.7(12) . . . . ? O2A La1 O1C C8C -80.2(12) 2_565 . . . ? O11S La1 O1C C8C -8.8(12) . . . . ? O2B La1 O1C C8C -149.2(12) 2_575 . . . ? O1B La1 O1C C8C 42.3(14) 1_545 . . . ? O2B La1 O1C C8C -114.4(12) 1_545 . . . ? C8B La1 O1C C8C 2(3) 1_545 . . . ? La1 La1 O1C C8C -139.4(11) 2_565 . . . ? C9C O3C' C1C O3C 39.1(13) . . . . ? C9C O3C' C1C C1C 156(2) . . . 2_664 ? C9C O3C' C1C C2C -76.1(18) . . . . ? C9C O3C C1C O3C' -39.7(13) . . . . ? C9C O3C C1C C1C -136(3) . . . 2_664 ? C9C O3C C1C C2C 68(2) . . . . ? O3C' C1C C2C C7C -45(2) . . . . ? O3C C1C C2C C7C -126(2) . . . . ? C1C C1C C2C C7C 78(3) 2_664 . . . ? O3C' C1C C2C C3C 132.8(18) . . . . ? O3C C1C C2C C3C 52(3) . . . . ? C1C C1C C2C C3C -105(3) 2_664 . . . ? C7C C2C C3C C4C 1(3) . . . . ? C1C C2C C3C C4C -177.0(14) . . . . ? C2C C3C C4C C5C 1(2) . . . . ? C3C C4C C5C C6C -3.0(18) . . . . ? C3C C4C C5C C8C 176.2(12) . . . . ? C4C C5C C6C C7C 2.9(19) . . . . ? C8C C5C C6C C7C -176.3(12) . . . . ? C3C C2C C7C C6C -1(3) . . . . ? C1C C2C C7C C6C 176.7(15) . . . . ? C5C C6C C7C C2C -1(2) . . . . ? La1 O1C C8C O2C -99.0(13) . . . . ? La1 O1C C8C C5C 82.7(13) . . . . ? La1 O2C C8C O1C 61.3(18) 2_665 . . . ? La1 O2C C8C C5C -120.4(13) 2_665 . . . ? C4C C5C C8C O1C 5.2(14) . . . . ? C6C C5C C8C O1C -175.6(10) . . . . ? C4C C5C C8C O2C -173.2(9) . . . . ? C6C C5C C8C O2C 6.0(14) . . . . ? C1C O3C C9C O3C' 36.7(12) . . . . ? C1C O3C' C9C O3C -37.1(13) . . . . ? O1C La1 O11S C11S 55.8(12) . . . . ? O2C La1 O11S C11S -24.9(12) 2_665 . . . ? O1A La1 O11S C11S -47.2(15) . . . . ? O2A La1 O11S C11S 152.7(13) 2_565 . . . ? O2B La1 O11S C11S 125.6(12) 2_575 . . . ? O1B La1 O11S C11S -102.9(13) 1_545 . . . ? O2B La1 O11S C11S -146.3(12) 1_545 . . . ? C8B La1 O11S C11S -123.3(12) 1_545 . . . ? La1 La1 O11S C11S -178.8(11) 2_565 . . . ? La1 O11S C11S N11S -170.7(9) . . . . ? C14S N11S C11S O11S -173.7(13) . . . . ? C12S N11S C11S O11S 4(2) . . . . ? C11S N11S C12S C13S 105.5(16) . . . . ? C14S N11S C12S C13S -76.3(17) . . . . ? C11S N11S C14S C15S 100.4(16) . . . . ? C12S N11S C14S C15S -77.8(16) . . . . ? _diffrn_measured_fraction_theta_max 0.850 _diffrn_reflns_theta_full 28.19 _diffrn_measured_fraction_theta_full 0.850 _refine_diff_density_max 1.963 _refine_diff_density_min -1.237 _refine_diff_density_rms 0.211 # Attachment '- La-(+)-(S,S)-1.cif' data_lac _database_code_depnum_ccdc_archive 'CCDC 779228' #TrackingRef '- La-(+)-(S,S)-1.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C64 H70 La2 N2 O20' _chemical_formula_weight 1465.04 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' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' _cell_length_a 9.7792(13) _cell_length_b 11.3331(14) _cell_length_c 15.924(2) _cell_angle_alpha 71.042(2) _cell_angle_beta 85.290(2) _cell_angle_gamma 70.907(2) _cell_volume 1576.7(3) _cell_formula_units_Z 1 _cell_measurement_temperature 273(2) _cell_measurement_reflns_used 6969 _cell_measurement_theta_min 2.2 _cell_measurement_theta_max 28.3 _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.543 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 742 _exptl_absorpt_coefficient_mu 1.412 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 273(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 26953 _diffrn_reflns_av_R_equivalents 0.0209 _diffrn_reflns_av_sigmaI/netI 0.0332 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 2.20 _diffrn_reflns_theta_max 28.32 _reflns_number_total 14277 _reflns_number_gt 13152 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0593P)^2^+2.9403P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.036(17) _refine_ls_number_reflns 14277 _refine_ls_number_parameters 809 _refine_ls_number_restraints 34 _refine_ls_R_factor_all 0.0445 _refine_ls_R_factor_gt 0.0401 _refine_ls_wR_factor_ref 0.1054 _refine_ls_wR_factor_gt 0.1021 _refine_ls_goodness_of_fit_ref 1.041 _refine_ls_restrained_S_all 1.043 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 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 0.53896(2) 0.90551(2) 1.084065(15) 0.02562(11) Uani 1 1 d . . . La2 La 0.098865(18) 1.006842(18) 1.062778(14) 0.02280(10) Uani 1 1 d . . . O1A O 0.4251(9) 1.0264(9) 1.1874(6) 0.046(2) Uani 1 1 d . . . O2A O 0.1900(8) 1.0563(9) 1.1849(5) 0.0438(18) Uani 1 1 d . . . O3A O 0.1623(9) 1.1852(6) 1.5853(3) 0.077(2) Uani 1 1 d . . . O4A O 0.5125(9) 1.7126(9) 1.2183(7) 0.072(3) Uani 1 1 d . . . O5A O 0.3106(8) 1.8136(7) 1.1429(4) 0.0341(16) Uani 1 1 d . . . O6A O 0.1075(15) 1.4414(7) 1.5630(5) 0.161(6) Uani 1 1 d . . . C1A C 0.2266(12) 1.2595(8) 1.5125(5) 0.048(2) Uani 1 1 d D . . H1A H 0.291(10) 1.272(11) 1.548(6) 0.057 Uiso 1 1 d D . . C2A C 0.2402(14) 1.2117(9) 1.4360(7) 0.046(3) Uani 1 1 d . . . C3A C 0.3757(14) 1.1773(13) 1.4001(9) 0.073(4) Uani 1 1 d . . . H3A H 0.4555 1.1839 1.4240 0.087 Uiso 1 1 calc R . . C4A C 0.3892(13) 1.1320(11) 1.3263(8) 0.053(3) Uani 1 1 d . . . H4A H 0.4795 1.1102 1.3011 0.063 Uiso 1 1 calc R . . C5A C 0.2788(11) 1.1191(10) 1.2912(7) 0.033(2) Uani 1 1 d . . . C6A C 0.1449(11) 1.1490(12) 1.3265(7) 0.049(2) Uani 1 1 d . . . H6A H 0.0669 1.1390 1.3030 0.059 Uiso 1 1 calc R . . C7A C 0.1292(13) 1.1951(11) 1.3994(6) 0.057(3) Uani 1 1 d . . . H7A H 0.0384 1.2156 1.4242 0.068 Uiso 1 1 calc R . . C8A C 0.2970(11) 1.0627(10) 1.2135(6) 0.031(2) Uani 1 1 d . . . C9A C 0.274(2) 1.0782(11) 1.6385(7) 0.137(7) Uani 1 1 d . . . H9A1 H 0.3372 1.0329 1.6016 0.164 Uiso 1 1 calc R . . H9A2 H 0.2321 1.0187 1.6814 0.164 Uiso 1 1 calc R . . H9A3 H 0.3276 1.1103 1.6687 0.164 Uiso 1 1 calc R . . C10A C 0.1218(16) 1.4030(11) 1.4874(7) 0.068(4) Uani 1 1 d D . . H10A H 0.026(6) 1.420(12) 1.465(7) 0.082 Uiso 1 1 d D . . C11A C 0.1864(14) 1.4921(10) 1.4131(6) 0.052(3) Uani 1 1 d . . . C12A C 0.3008(18) 1.5165(11) 1.4334(7) 0.074(5) Uani 1 1 d . . . H12A H 0.3370 1.4823 1.4916 0.089 Uiso 1 1 calc R . . C13A C 0.3695(16) 1.5964(11) 1.3650(7) 0.067(4) Uani 1 1 d . . . H13A H 0.4480 1.6164 1.3789 0.081 Uiso 1 1 calc R . . C14A C 0.3153(12) 1.6430(11) 1.2772(6) 0.036(2) Uani 1 1 d . . . C15A C 0.1970(12) 1.6183(11) 1.2568(7) 0.038(2) Uani 1 1 d . . . H15A H 0.1597 1.6533 1.1988 0.046 Uiso 1 1 calc R . . C16A C 0.1317(12) 1.5404(10) 1.3231(8) 0.046(3) Uani 1 1 d . . . H16A H 0.0536 1.5199 1.3091 0.055 Uiso 1 1 calc R . . C17A C 0.3871(13) 1.7292(10) 1.2076(7) 0.034(2) Uani 1 1 d . . . C18A C -0.026(4) 1.5658(15) 1.5447(17) 0.35(3) Uani 1 1 d . . . H18A H 0.0047 1.6425 1.5218 0.418 Uiso 1 1 calc R . . H18B H -0.0759 1.5673 1.5990 0.418 Uiso 1 1 calc R . . H18C H -0.0892 1.5654 1.5020 0.418 Uiso 1 1 calc R . . O1B O 0.1253(9) 0.1890(9) 0.9251(6) 0.061(3) Uani 1 1 d . . . O2B O 0.3219(8) 0.1005(7) 1.0109(5) 0.0345(16) Uani 1 1 d . . . O3B O 0.7004(7) 0.4742(6) 0.7129(4) 0.0737(19) Uani 1 1 d . . . O4B O 0.2047(9) 0.8750(9) 0.9624(5) 0.0444(19) Uani 1 1 d . . . O5B O 0.4361(10) 0.8655(8) 0.9670(5) 0.050(2) Uani 1 1 d . . . O6B O 0.3640(10) 0.6458(7) 0.5922(4) 0.070(2) Uani 1 1 d . . . C1B C 0.5656(12) 0.4857(10) 0.6794(7) 0.050(2) Uani 1 1 d D . . H1B H 0.606(9) 0.446(8) 0.634(4) 0.060 Uiso 1 1 d D . . C2B C 0.4827(12) 0.4054(10) 0.7475(6) 0.040(2) Uani 1 1 d . . . C3B C 0.3709(14) 0.3691(10) 0.7213(6) 0.050(2) Uani 1 1 d . . . H3B H 0.3504 0.3904 0.6612 0.060 Uiso 1 1 calc R . . C4B C 0.2946(13) 0.3050(11) 0.7813(7) 0.045(2) Uani 1 1 d . . . H4B H 0.2160 0.2898 0.7626 0.054 Uiso 1 1 calc R . . C5B C 0.3304(11) 0.2613(9) 0.8699(7) 0.032(2) Uani 1 1 d . . . C6B C 0.4407(11) 0.2955(11) 0.8957(7) 0.034(2) Uani 1 1 d . . . H6B H 0.4660 0.2684 0.9556 0.040 Uiso 1 1 calc R . . C7B C 0.5132(13) 0.3686(11) 0.8343(8) 0.044(3) Uani 1 1 d . . . H7B H 0.5844 0.3927 0.8534 0.053 Uiso 1 1 calc R . . C8B C 0.2582(12) 0.1796(11) 0.9373(7) 0.035(2) Uani 1 1 d . . . C9B C 0.8231(14) 0.3539(10) 0.7310(14) 0.176(10) Uani 1 1 d . . . H9B1 H 0.7911 0.2826 0.7305 0.211 Uiso 1 1 calc R . . H9B2 H 0.8654 0.3344 0.7883 0.211 Uiso 1 1 calc R . . H9B3 H 0.8940 0.3653 0.6863 0.211 Uiso 1 1 calc R . . C10B C 0.4834(10) 0.6309(9) 0.6433(6) 0.047(2) Uani 1 1 d D . . H10B H 0.554(7) 0.670(7) 0.611(5) 0.056 Uiso 1 1 d D . . C11B C 0.4306(13) 0.6958(11) 0.7176(7) 0.047(3) Uani 1 1 d . . . C12B C 0.3005(10) 0.7024(8) 0.7586(6) 0.0376(18) Uani 1 1 d . . . H12B H 0.2351 0.6737 0.7379 0.045 Uiso 1 1 calc R . . C13B C 0.2634(12) 0.7504(9) 0.8296(7) 0.0367(19) Uani 1 1 d . . . H13B H 0.1746 0.7541 0.8564 0.044 Uiso 1 1 calc R . . C14B C 0.3643(12) 0.7938(11) 0.8606(7) 0.036(2) Uani 1 1 d . . . C15B C 0.4988(16) 0.7753(18) 0.8208(11) 0.086(5) Uani 1 1 d . . . H15B H 0.5712 0.7930 0.8442 0.103 Uiso 1 1 calc R . . C16B C 0.5275(16) 0.7327(18) 0.7494(12) 0.102(6) Uani 1 1 d . . . H16B H 0.6158 0.7287 0.7219 0.122 Uiso 1 1 calc R . . C17B C 0.3280(12) 0.8474(10) 0.9350(7) 0.040(2) Uani 1 1 d . . . C18B C 0.3030(19) 0.7714(11) 0.5334(7) 0.113(5) Uani 1 1 d . . . H18D H 0.2664 0.8327 0.5660 0.136 Uiso 1 1 calc R . . H18E H 0.2251 0.7721 0.5000 0.136 Uiso 1 1 calc R . . H18F H 0.3752 0.7961 0.4935 0.136 Uiso 1 1 calc R . . O1C O 0.9613(8) 0.8836(8) 0.1655(5) 0.0326(17) Uani 1 1 d . . . O2C O 0.7430(8) 0.8571(8) 0.1833(4) 0.0351(16) Uani 1 1 d . . . O3C O 0.7991(7) 0.8354(7) 0.6230(3) 0.0627(17) Uani 1 1 d . . . O4C O 0.6771(8) 1.0278(8) 0.9857(4) 0.0321(17) Uani 1 1 d . . . O5C O 0.8889(8) 1.0540(8) 0.9687(4) 0.0354(17) Uani 1 1 d . . . O6C O 0.6842(5) 1.1238(5) 0.5264(3) 0.0459(11) Uani 1 1 d . . . C1C C 0.8702(9) 0.9177(9) 0.5652(7) 0.065(2) Uani 1 1 d D . . H1C H 0.951(7) 0.853(8) 0.603(6) 0.078 Uiso 1 1 d D . . C2C C 0.8384(9) 0.9273(7) 0.4651(3) 0.099(5) Uani 1 1 d G . . C3C C 0.9532(8) 0.9409(6) 0.4094(3) 0.063(3) Uani 1 1 d G . . H3C H 1.0276 0.9624 0.4272 0.075 Uiso 1 1 calc R . . C4C C 0.9567(6) 0.9223(5) 0.3271(3) 0.0382(19) Uani 1 1 d G . . H4C H 1.0335 0.9314 0.2898 0.046 Uiso 1 1 calc R . . C5C C 0.8454(6) 0.8901(6) 0.3005(3) 0.033(2) Uani 1 1 d G . . C6C C 0.7307(6) 0.8765(7) 0.3562(4) 0.053(3) Uani 1 1 d G . . H6C H 0.6562 0.8549 0.3384 0.063 Uiso 1 1 calc R . . C7C C 0.7271(7) 0.8951(7) 0.4385(4) 0.080(4) Uani 1 1 d G . . H7C H 0.6503 0.8860 0.4758 0.096 Uiso 1 1 calc R . . C8C C 0.8497(10) 0.8782(9) 0.2092(5) 0.0206(19) Uani 1 1 d . . . C9C C 0.896(3) 0.736(2) 0.6975(11) 0.264(19) Uani 1 1 d . . . H9C1 H 0.9747 0.6786 0.6747 0.317 Uiso 1 1 calc R . . H9C2 H 0.8427 0.6848 0.7380 0.317 Uiso 1 1 calc R . . H9C3 H 0.9340 0.7792 0.7281 0.317 Uiso 1 1 calc R . . C10C C 0.8198(9) 1.0560(10) 0.5666(7) 0.056(2) Uani 1 1 d D . . H10C H 0.913(5) 1.058(9) 0.544(6) 0.067 Uiso 1 1 d D . . C11C C 0.8002(10) 1.0451(12) 0.6681(5) 0.071(3) Uani 1 1 d . . . C12C C 0.6758(8) 1.0424(12) 0.7164(6) 0.070(3) Uani 1 1 d . . . H12C H 0.5948 1.0438 0.6889 0.084 Uiso 1 1 calc R . . C13C C 0.6692(8) 1.0377(10) 0.8051(5) 0.050(2) Uani 1 1 d . . . H13C H 0.5828 1.0423 0.8351 0.060 Uiso 1 1 calc R . . C14C C 0.7943(8) 1.0260(10) 0.8487(5) 0.046(3) Uani 1 1 d . . . C15C C 0.9223(9) 1.0178(15) 0.8034(6) 0.090(5) Uani 1 1 d . . . H15C H 1.0057 1.0138 0.8299 0.109 Uiso 1 1 calc R . . C16C C 0.9209(12) 1.016(3) 0.7170(9) 0.206(14) Uani 1 1 d . . . H16C H 1.0097 0.9923 0.6905 0.247 Uiso 1 1 calc R . . C17C C 0.7881(11) 1.0365(11) 0.9416(6) 0.028(2) Uani 1 1 d . . . C18C C 0.662(2) 1.2547(12) 0.5148(9) 0.129(6) Uani 1 1 d . . . H18G H 0.7538 1.2683 0.5156 0.155 Uiso 1 1 calc R . . H18H H 0.6043 1.2792 0.5618 0.155 Uiso 1 1 calc R . . H18I H 0.6129 1.3076 0.4587 0.155 Uiso 1 1 calc R . . O11S O 0.7280(10) 0.7177(10) 1.0535(8) 0.099(4) Uani 1 1 d . . . N11S N 0.9465(10) 0.5936(11) 1.0199(10) 0.131(6) Uani 1 1 d D . . C11S C 0.8543(19) 0.666(2) 1.0618(15) 0.186(12) Uani 1 1 d D . . H11S H 0.8963 0.6787 1.1070 0.223 Uiso 1 1 calc R . . C12S C 0.888(2) 0.525(2) 0.9746(14) 0.192(12) Uani 1 1 d D . . H12D H 0.9328 0.4310 1.0010 0.230 Uiso 1 1 calc R . . H12E H 0.7848 0.5451 0.9847 0.230 Uiso 1 1 calc R . . C13S C 0.910(3) 0.560(4) 0.8816(14) 0.57(4) Uani 1 1 d DU . . H13D H 0.8817 0.6541 0.8565 0.679 Uiso 1 1 calc R . . H13E H 0.8530 0.5267 0.8546 0.679 Uiso 1 1 calc R . . H13F H 1.0106 0.5227 0.8710 0.679 Uiso 1 1 calc R . . C14S C 1.1014(12) 0.5363(14) 1.0420(16) 0.198(14) Uani 1 1 d D . . H14A H 1.1546 0.5513 0.9875 0.237 Uiso 1 1 calc R . . H14B H 1.1264 0.5816 1.0777 0.237 Uiso 1 1 calc R . . C15S C 1.1464(11) 0.3993(12) 1.0888(14) 0.133(9) Uani 1 1 d D . . H15D H 1.0938 0.3833 1.1427 0.160 Uiso 1 1 calc R . . H15E H 1.2482 0.3692 1.1029 0.160 Uiso 1 1 calc R . . H15F H 1.1277 0.3529 1.0526 0.160 Uiso 1 1 calc R . . O21S O -0.0954(8) 1.1879(7) 1.1049(4) 0.0419(15) Uani 1 1 d . . . N21S N -0.3090(6) 1.3153(7) 1.1346(4) 0.0390(16) Uani 1 1 d D . . C21S C -0.2271(7) 1.2299(6) 1.0983(4) 0.0292(12) Uani 1 1 d D . . H21S H -0.2722 1.1987 1.0649 0.035 Uiso 1 1 calc R . . C22S C -0.2455(8) 1.3597(10) 1.1938(5) 0.062(3) Uani 1 1 d D . . H22A H -0.1414 1.3327 1.1872 0.074 Uiso 1 1 calc R . . H22B H -0.2806 1.4552 1.1747 0.074 Uiso 1 1 calc R . . C23S C -0.2754(14) 1.3119(15) 1.2857(6) 0.094(4) Uani 1 1 d D . . H23A H -0.3755 1.3532 1.2951 0.113 Uiso 1 1 calc R . . H23B H -0.2157 1.3320 1.3204 0.113 Uiso 1 1 calc R . . H23C H -0.2553 1.2183 1.3032 0.113 Uiso 1 1 calc R . . C24S C -0.4655(7) 1.3714(8) 1.1182(5) 0.0472(19) Uani 1 1 d D . . H24A H -0.5002 1.3093 1.1034 0.057 Uiso 1 1 calc R . . H24B H -0.5120 1.3847 1.1720 0.057 Uiso 1 1 calc R . . C25S C -0.5059(15) 1.4948(12) 1.0472(11) 0.107(6) Uani 1 1 d D . . H25A H -0.4848 1.5602 1.0651 0.129 Uiso 1 1 calc R . . H25B H -0.6076 1.5221 1.0337 0.129 Uiso 1 1 calc R . . H25C H -0.4522 1.4843 0.9954 0.129 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 La1 0.0195(2) 0.0330(3) 0.0294(2) -0.0136(2) 0.00264(18) -0.0118(2) La2 0.0182(2) 0.0312(2) 0.0238(2) -0.01221(17) 0.00352(16) -0.01124(19) O1A 0.033(4) 0.062(5) 0.052(4) -0.031(4) 0.002(3) -0.011(4) O2A 0.037(3) 0.072(5) 0.040(3) -0.039(3) 0.008(3) -0.020(3) O3A 0.153(6) 0.063(3) 0.030(2) 0.001(2) -0.001(3) -0.069(4) O4A 0.025(4) 0.063(5) 0.099(7) 0.021(5) -0.021(4) -0.019(4) O5A 0.026(3) 0.038(4) 0.032(3) 0.000(3) -0.002(2) -0.012(3) O6A 0.365(17) 0.073(5) 0.075(5) -0.052(4) 0.126(8) -0.110(8) C1A 0.090(7) 0.039(4) 0.024(3) -0.008(3) 0.005(4) -0.036(5) C2A 0.077(7) 0.029(4) 0.039(4) -0.009(3) -0.009(4) -0.024(4) C3A 0.069(7) 0.093(9) 0.077(7) -0.052(7) -0.022(5) -0.024(6) C4A 0.049(5) 0.070(7) 0.059(6) -0.045(5) 0.002(4) -0.019(5) C5A 0.031(5) 0.031(5) 0.037(5) -0.018(4) -0.002(4) 0.000(4) C6A 0.030(5) 0.075(6) 0.053(5) -0.041(5) 0.004(4) -0.013(4) C7A 0.062(6) 0.075(6) 0.045(4) -0.040(4) 0.014(4) -0.020(5) C8A 0.029(4) 0.044(5) 0.036(4) -0.029(4) 0.007(3) -0.015(4) C9A 0.27(2) 0.065(7) 0.059(6) 0.029(5) -0.054(9) -0.065(10) C10A 0.128(11) 0.042(5) 0.040(5) -0.020(4) 0.042(6) -0.036(6) C11A 0.102(9) 0.026(3) 0.028(4) -0.014(3) 0.016(4) -0.019(4) C12A 0.158(13) 0.041(5) 0.032(4) 0.004(4) -0.027(6) -0.052(7) C13A 0.112(10) 0.043(5) 0.046(5) 0.019(4) -0.046(6) -0.045(6) C14A 0.047(6) 0.041(5) 0.028(4) -0.010(4) -0.001(4) -0.024(5) C15A 0.033(5) 0.035(5) 0.043(5) -0.007(4) -0.004(4) -0.010(4) C16A 0.036(5) 0.033(5) 0.057(6) -0.003(4) 0.014(4) -0.011(4) C17A 0.036(6) 0.032(5) 0.033(5) -0.003(4) 0.007(4) -0.017(5) C18A 0.64(5) 0.080(10) 0.32(3) -0.127(15) 0.39(4) -0.14(2) O1B 0.044(5) 0.059(5) 0.064(5) 0.024(4) -0.018(4) -0.035(4) O2B 0.032(4) 0.037(4) 0.035(3) -0.006(3) 0.002(3) -0.016(3) O3B 0.080(4) 0.087(4) 0.093(4) -0.054(4) 0.052(4) -0.063(4) O4B 0.033(4) 0.061(5) 0.043(4) -0.038(3) -0.002(3) 0.001(3) O5B 0.058(5) 0.067(5) 0.046(4) -0.029(3) -0.003(3) -0.036(4) O6B 0.137(6) 0.059(3) 0.041(3) -0.027(3) 0.010(3) -0.055(4) C1B 0.071(6) 0.054(6) 0.048(5) -0.032(4) 0.032(4) -0.042(5) C2B 0.059(5) 0.045(5) 0.036(4) -0.021(4) 0.021(4) -0.038(4) C3B 0.098(7) 0.036(4) 0.028(4) -0.009(3) 0.006(4) -0.038(5) C4B 0.054(5) 0.052(5) 0.044(5) -0.018(4) 0.005(4) -0.036(4) C5B 0.029(4) 0.023(4) 0.039(5) -0.006(3) 0.005(4) -0.008(3) C6B 0.034(5) 0.041(6) 0.032(4) -0.013(4) 0.011(4) -0.022(5) C7B 0.043(6) 0.050(6) 0.057(5) -0.029(5) 0.017(4) -0.028(5) C8B 0.024(5) 0.035(6) 0.047(6) -0.012(4) -0.010(4) -0.010(4) C9B 0.111(10) 0.054(6) 0.34(3) -0.058(10) 0.153(14) -0.040(6) C10B 0.064(5) 0.050(4) 0.049(4) -0.034(4) 0.034(4) -0.038(4) C11B 0.070(6) 0.059(5) 0.041(4) -0.039(4) 0.023(4) -0.040(5) C12B 0.050(5) 0.041(4) 0.037(3) -0.021(3) -0.002(3) -0.024(4) C13B 0.038(4) 0.035(4) 0.045(4) -0.017(3) 0.001(3) -0.018(3) C14B 0.037(5) 0.047(6) 0.042(5) -0.029(4) -0.001(4) -0.020(5) C15B 0.060(8) 0.139(12) 0.125(11) -0.104(10) 0.037(7) -0.065(8) C16B 0.063(7) 0.167(13) 0.159(13) -0.137(12) 0.066(8) -0.077(8) C17B 0.042(6) 0.035(5) 0.042(5) -0.015(4) -0.016(4) -0.005(4) C18B 0.232(17) 0.069(6) 0.047(5) -0.004(5) -0.027(7) -0.067(9) O1C 0.019(3) 0.048(5) 0.030(3) -0.009(3) -0.002(3) -0.012(3) O2C 0.026(3) 0.054(4) 0.030(3) -0.012(3) 0.006(3) -0.020(3) O3C 0.056(3) 0.097(5) 0.023(2) -0.007(3) 0.008(2) -0.022(3) O4C 0.031(4) 0.054(5) 0.021(3) -0.015(3) 0.012(3) -0.025(4) O5C 0.024(3) 0.063(5) 0.024(3) -0.014(3) -0.001(2) -0.021(3) O6C 0.052(3) 0.051(3) 0.039(2) -0.021(2) 0.0024(19) -0.015(2) C1C 0.043(4) 0.063(5) 0.085(6) -0.013(4) 0.001(4) -0.021(4) C2C 0.163(14) 0.125(11) 0.054(6) -0.059(7) 0.037(7) -0.083(11) C3C 0.116(8) 0.058(5) 0.030(3) -0.013(3) -0.008(4) -0.047(5) C4C 0.056(5) 0.037(4) 0.022(3) -0.010(3) -0.006(3) -0.014(3) C5C 0.040(5) 0.033(4) 0.021(4) -0.006(3) -0.006(3) -0.007(4) C6C 0.062(6) 0.062(5) 0.038(4) -0.013(4) 0.020(4) -0.031(4) C7C 0.114(10) 0.076(6) 0.033(4) -0.013(4) 0.046(6) -0.023(6) C8C 0.022(5) 0.027(5) 0.010(3) -0.005(3) 0.001(3) -0.005(4) C9C 0.38(4) 0.29(3) 0.116(13) 0.141(17) -0.150(19) -0.27(3) C10C 0.052(5) 0.075(6) 0.054(5) -0.044(5) -0.008(4) -0.013(4) C11C 0.056(5) 0.098(8) 0.037(4) -0.032(4) -0.014(4) 0.020(5) C12C 0.034(4) 0.124(9) 0.054(5) -0.060(5) -0.012(3) 0.006(4) C13C 0.023(3) 0.074(6) 0.046(4) -0.031(4) -0.006(3) 0.006(3) C14C 0.023(5) 0.090(8) 0.029(5) -0.035(5) 0.009(4) -0.007(5) C15C 0.021(4) 0.209(14) 0.036(4) -0.066(6) 0.003(3) -0.004(5) C16C 0.042(6) 0.52(4) 0.089(9) -0.190(17) 0.018(6) -0.041(12) C17C 0.022(5) 0.036(6) 0.024(4) -0.008(4) 0.004(4) -0.008(4) C18C 0.26(2) 0.087(8) 0.078(8) -0.044(7) 0.045(10) -0.090(11) O11S 0.036(5) 0.096(7) 0.194(11) -0.105(8) -0.020(6) 0.007(5) N11S 0.048(6) 0.079(9) 0.284(19) -0.094(10) 0.046(8) -0.018(6) C11S 0.106(13) 0.24(2) 0.24(2) -0.20(2) -0.076(14) 0.058(14) C12S 0.16(2) 0.117(15) 0.26(3) -0.050(17) 0.10(2) -0.039(14) C13S 0.13(2) 0.81(8) 0.25(4) 0.19(4) 0.08(2) 0.14(3) C14S 0.057(9) 0.18(2) 0.42(4) -0.23(3) -0.063(14) 0.028(10) C15S 0.029(5) 0.052(7) 0.27(2) -0.003(10) -0.007(9) 0.002(5) O21S 0.035(4) 0.045(4) 0.047(3) -0.027(2) 0.000(2) -0.003(3) N21S 0.032(4) 0.048(4) 0.041(3) -0.025(3) -0.007(2) -0.006(3) C21S 0.026(3) 0.027(3) 0.034(3) -0.011(2) -0.004(2) -0.005(2) C22S 0.030(4) 0.099(7) 0.072(5) -0.065(5) -0.006(3) -0.003(4) C23S 0.085(8) 0.167(12) 0.065(6) -0.066(7) 0.011(5) -0.059(8) C24S 0.031(4) 0.054(5) 0.055(4) -0.016(3) 0.007(3) -0.015(4) C25S 0.106(12) 0.061(8) 0.136(12) 0.025(7) -0.070(10) -0.040(8) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; 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 O4C 2.380(7) . ? La1 O5B 2.418(7) . ? La1 O1A 2.448(8) . ? La1 O2C 2.454(7) 1_556 ? La1 O11S 2.477(9) . ? La1 O2B 2.532(7) 1_565 ? La1 O4A 2.581(9) 1_545 ? La1 O5A 2.738(7) 1_545 ? La1 C17A 2.995(10) 1_545 ? La1 La2 4.0877(6) . ? La2 O1C 2.412(7) 1_456 ? La2 O5C 2.452(6) 1_455 ? La2 O4B 2.475(7) . ? La2 O2A 2.492(7) . ? La2 O5A 2.522(7) 1_545 ? La2 O21S 2.531(7) . ? La2 O1B 2.540(7) 1_565 ? La2 O2B 2.686(7) 1_565 ? La2 C8B 3.033(12) 1_565 ? O1A C8A 1.264(12) . ? O2A C8A 1.207(12) . ? O3A C9A 1.413(15) . ? O3A C1A 1.429(9) . ? O4A C17A 1.196(14) . ? O4A La1 2.581(8) 1_565 ? O5A C17A 1.247(12) . ? O5A La2 2.522(7) 1_565 ? O5A La1 2.738(7) 1_565 ? O6A C10A 1.389(13) . ? O6A C18A 1.54(3) . ? C1A C2A 1.466(13) . ? C1A C10A 1.553(15) . ? C1A H1A 0.958(10) . ? C2A C7A 1.365(15) . ? C2A C3A 1.384(17) . ? C3A C4A 1.409(15) . ? C3A H3A 0.9300 . ? C4A C5A 1.324(15) . ? C4A H4A 0.9300 . ? C5A C6A 1.363(14) . ? C5A C8A 1.541(13) . ? C6A C7A 1.400(13) . ? C6A H6A 0.9300 . ? C7A H7A 0.9300 . ? C9A H9A1 0.9600 . ? C9A H9A2 0.9600 . ? C9A H9A3 0.9600 . ? C10A C11A 1.529(15) . ? C10A H10A 0.966(10) . ? C11A C12A 1.324(18) . ? C11A C16A 1.436(15) . ? C12A C13A 1.447(17) . ? C12A H12A 0.9300 . ? C13A C14A 1.405(13) . ? C13A H13A 0.9300 . ? C14A C15A 1.361(15) . ? C14A C17A 1.514(13) . ? C15A C16A 1.399(15) . ? C15A H15A 0.9300 . ? C16A H16A 0.9300 . ? C17A La1 2.995(10) 1_565 ? C18A H18A 0.9600 . ? C18A H18B 0.9600 . ? C18A H18C 0.9600 . ? O1B C8B 1.294(13) . ? O1B La2 2.540(7) 1_545 ? O2B C8B 1.280(12) . ? O2B La1 2.532(7) 1_545 ? O2B La2 2.686(7) 1_545 ? O3B C1B 1.414(13) . ? O3B C9B 1.453(13) . ? O4B C17B 1.224(14) . ? O5B C17B 1.310(13) . ? O6B C18B 1.389(13) . ? O6B C10B 1.411(11) . ? C1B C10B 1.510(14) . ? C1B C2B 1.535(12) . ? C1B H1B 0.967(10) . ? C2B C7B 1.336(15) . ? C2B C3B 1.421(15) . ? C3B C4B 1.336(14) . ? C3B H3B 0.9300 . ? C4B C5B 1.368(14) . ? C4B H4B 0.9300 . ? C5B C6B 1.390(14) . ? C5B C8B 1.471(14) . ? C6B C7B 1.374(14) . ? C6B H6B 0.9300 . ? C7B H7B 0.9300 . ? C8B La2 3.033(11) 1_545 ? C9B H9B1 0.9600 . ? C9B H9B2 0.9600 . ? C9B H9B3 0.9600 . ? C10B C11B 1.556(11) . ? C10B H10B 0.961(10) . ? C11B C16B 1.344(16) . ? C11B C12B 1.373(14) . ? C12B C13B 1.380(13) . ? C12B H12B 0.9300 . ? C13B C14B 1.420(13) . ? C13B H13B 0.9300 . ? C14B C15B 1.395(17) . ? C14B C17B 1.468(14) . ? C15B C16B 1.348(19) . ? C15B H15B 0.9300 . ? C16B H16B 0.9300 . ? C18B H18D 0.9600 . ? C18B H18E 0.9600 . ? C18B H18F 0.9600 . ? O1C C8C 1.253(11) . ? O1C La2 2.412(7) 1_654 ? O2C C8C 1.270(12) . ? O2C La1 2.454(7) 1_554 ? O3C C1C 1.401(10) . ? O3C C9C 1.482(16) . ? O4C C17C 1.258(12) . ? O5C C17C 1.204(12) . ? O5C La2 2.452(6) 1_655 ? O6C C18C 1.378(12) . ? O6C C10C 1.383(10) . ? C1C C10C 1.488(13) . ? C1C C2C 1.611(11) . ? C1C H1C 0.965(10) . ? C2C C3C 1.3900 . ? C2C C7C 1.3900 . ? C3C C4C 1.3900 . ? C3C H3C 0.9300 . ? C4C C5C 1.3900 . ? C4C H4C 0.9300 . ? C5C C6C 1.3900 . ? C5C C8C 1.499(9) . ? C6C C7C 1.3900 . ? C6C H6C 0.9300 . ? C7C H7C 0.9300 . ? C9C H9C1 0.9600 . ? C9C H9C2 0.9600 . ? C9C H9C3 0.9600 . ? C10C C11C 1.580(12) . ? C10C H10C 0.955(10) . ? C11C C16C 1.355(14) . ? C11C C12C 1.389(13) . ? C12C C13C 1.392(10) . ? C12C H12C 0.9300 . ? C13C C14C 1.404(10) . ? C13C H13C 0.9300 . ? C14C C15C 1.384(9) . ? C14C C17C 1.517(12) . ? C15C C16C 1.385(13) . ? C15C H15C 0.9300 . ? C16C H16C 0.9300 . ? C18C H18G 0.9600 . ? C18C H18H 0.9600 . ? C18C H18I 0.9600 . ? O11S C11S 1.179(17) . ? N11S C11S 1.303(9) . ? N11S C14S 1.461(8) . ? N11S C12S 1.474(9) . ? C11S H11S 0.9300 . ? C12S C13S 1.421(11) . ? C12S H12D 0.9700 . ? C12S H12E 0.9700 . ? C13S H13D 0.9600 . ? C13S H13E 0.9600 . ? C13S H13F 0.9600 . ? C14S C15S 1.419(10) . ? C14S H14A 0.9700 . ? C14S H14B 0.9700 . ? C15S H15D 0.9600 . ? C15S H15E 0.9600 . ? C15S H15F 0.9600 . ? O21S C21S 1.219(9) . ? N21S C21S 1.302(6) . ? N21S C22S 1.461(6) . ? N21S C24S 1.462(6) . ? C21S H21S 0.9300 . ? C22S C23S 1.428(9) . ? C22S H22A 0.9700 . ? C22S H22B 0.9700 . ? C23S H23A 0.9600 . ? C23S H23B 0.9600 . ? C23S H23C 0.9600 . ? C24S C25S 1.440(9) . ? C24S H24A 0.9700 . ? C24S H24B 0.9700 . ? C25S H25A 0.9600 . ? C25S H25B 0.9600 . ? C25S H25C 0.9600 . ? 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 O4C La1 O5B 94.1(3) . . ? O4C La1 O1A 107.1(3) . . ? O5B La1 O1A 131.1(3) . . ? O4C La1 O2C 79.8(2) . 1_556 ? O5B La1 O2C 150.4(3) . 1_556 ? O1A La1 O2C 77.9(3) . 1_556 ? O4C La1 O11S 82.4(3) . . ? O5B La1 O11S 74.9(3) . . ? O1A La1 O11S 149.7(3) . . ? O2C La1 O11S 75.5(3) 1_556 . ? O4C La1 O2B 85.0(2) . 1_565 ? O5B La1 O2B 69.5(3) . 1_565 ? O1A La1 O2B 69.2(3) . 1_565 ? O2C La1 O2B 137.6(2) 1_556 1_565 ? O11S La1 O2B 141.1(3) . 1_565 ? O4C La1 O4A 152.8(2) . 1_545 ? O5B La1 O4A 100.2(3) . 1_545 ? O1A La1 O4A 80.5(3) . 1_545 ? O2C La1 O4A 76.3(3) 1_556 1_545 ? O11S La1 O4A 79.2(4) . 1_545 ? O2B La1 O4A 121.6(3) 1_565 1_545 ? O4C La1 O5A 158.4(2) . 1_545 ? O5B La1 O5A 68.7(3) . 1_545 ? O1A La1 O5A 77.5(3) . 1_545 ? O2C La1 O5A 121.6(2) 1_556 1_545 ? O11S La1 O5A 104.5(3) . 1_545 ? O2B La1 O5A 76.9(2) 1_565 1_545 ? O4A La1 O5A 47.8(2) 1_545 1_545 ? O4C La1 C17A 174.7(3) . 1_545 ? O5B La1 C17A 85.3(3) . 1_545 ? O1A La1 C17A 77.1(3) . 1_545 ? O2C La1 C17A 98.1(3) 1_556 1_545 ? O11S La1 C17A 92.4(4) . 1_545 ? O2B La1 C17A 99.7(3) 1_565 1_545 ? O4A La1 C17A 23.3(3) 1_545 1_545 ? O5A La1 C17A 24.6(3) 1_545 1_545 ? O4C La1 La2 123.41(19) . . ? O5B La1 La2 61.3(2) . . ? O1A La1 La2 70.3(2) . . ? O2C La1 La2 144.80(16) 1_556 . ? O11S La1 La2 129.0(2) . . ? O2B La1 La2 39.79(16) 1_565 . ? O4A La1 La2 83.76(17) 1_545 . ? O5A La1 La2 37.14(14) 1_545 . ? C17A La1 La2 60.7(2) 1_545 . ? O1C La2 O5C 79.1(2) 1_456 1_455 ? O1C La2 O4B 104.4(3) 1_456 . ? O5C La2 O4B 78.1(3) 1_455 . ? O1C La2 O2A 91.3(3) 1_456 . ? O5C La2 O2A 145.5(2) 1_455 . ? O4B La2 O2A 136.3(3) . . ? O1C La2 O5A 82.7(2) 1_456 1_545 ? O5C La2 O5A 139.2(2) 1_455 1_545 ? O4B La2 O5A 71.6(2) . 1_545 ? O2A La2 O5A 70.4(3) . 1_545 ? O1C La2 O21S 78.6(2) 1_456 . ? O5C La2 O21S 75.8(2) 1_455 . ? O4B La2 O21S 152.7(2) . . ? O2A La2 O21S 69.8(2) . . ? O5A La2 O21S 135.2(2) 1_545 . ? O1C La2 O1B 153.3(2) 1_456 1_565 ? O5C La2 O1B 76.4(3) 1_455 1_565 ? O4B La2 O1B 80.6(3) . 1_565 ? O2A La2 O1B 103.2(3) . 1_565 ? O5A La2 O1B 123.1(3) 1_545 1_565 ? O21S La2 O1B 85.5(3) . 1_565 ? O1C La2 O2B 155.8(2) 1_456 1_565 ? O5C La2 O2B 125.2(2) 1_455 1_565 ? O4B La2 O2B 83.3(3) . 1_565 ? O2A La2 O2B 68.5(2) . 1_565 ? O5A La2 O2B 78.0(2) 1_545 1_565 ? O21S La2 O2B 105.2(2) . 1_565 ? O1B La2 O2B 49.7(2) 1_565 1_565 ? O1C La2 C8B 175.8(3) 1_456 1_565 ? O5C La2 C8B 100.5(3) 1_455 1_565 ? O4B La2 C8B 79.6(3) . 1_565 ? O2A La2 C8B 86.7(3) . 1_565 ? O5A La2 C8B 100.1(3) 1_545 1_565 ? O21S La2 C8B 97.2(3) . 1_565 ? O1B La2 C8B 24.9(3) 1_565 1_565 ? O2B La2 C8B 24.9(2) 1_565 1_565 ? O1C La2 La1 122.63(17) 1_456 . ? O5C La2 La1 146.97(16) 1_455 . ? O4B La2 La1 72.57(19) . . ? O2A La2 La1 64.70(18) . . ? O5A La2 La1 40.95(16) 1_545 . ? O21S La2 La1 129.23(16) . . ? O1B La2 La1 83.99(19) 1_565 . ? O2B La2 La1 37.11(15) 1_565 . ? C8B La2 La1 59.7(2) 1_565 . ? C8A O1A La1 133.5(7) . . ? C8A O2A La2 142.9(6) . . ? C9A O3A C1A 108.5(10) . . ? C17A O4A La1 98.2(7) . 1_565 ? C17A O5A La2 157.2(7) . 1_565 ? C17A O5A La1 89.3(6) . 1_565 ? La2 O5A La1 101.9(2) 1_565 1_565 ? C10A O6A C18A 105.7(15) . . ? O3A C1A C2A 111.3(7) . . ? O3A C1A C10A 105.6(8) . . ? C2A C1A C10A 109.4(8) . . ? O3A C1A H1A 96(7) . . ? C2A C1A H1A 136(8) . . ? C10A C1A H1A 95(7) . . ? C7A C2A C3A 117.7(10) . . ? C7A C2A C1A 124.4(11) . . ? C3A C2A C1A 117.9(10) . . ? C2A C3A C4A 118.1(10) . . ? C2A C3A H3A 120.9 . . ? C4A C3A H3A 120.9 . . ? C5A C4A C3A 122.8(12) . . ? C5A C4A H4A 118.6 . . ? C3A C4A H4A 118.6 . . ? C4A C5A C6A 120.5(10) . . ? C4A C5A C8A 122.1(10) . . ? C6A C5A C8A 117.3(9) . . ? C5A C6A C7A 117.5(10) . . ? C5A C6A H6A 121.3 . . ? C7A C6A H6A 121.3 . . ? C2A C7A C6A 123.4(11) . . ? C2A C7A H7A 118.3 . . ? C6A C7A H7A 118.3 . . ? O2A C8A O1A 127.1(9) . . ? O2A C8A C5A 117.5(9) . . ? O1A C8A C5A 115.3(9) . . ? O3A C9A H9A1 109.5 . . ? O3A C9A H9A2 109.5 . . ? H9A1 C9A H9A2 109.5 . . ? O3A C9A H9A3 109.5 . . ? H9A1 C9A H9A3 109.5 . . ? H9A2 C9A H9A3 109.5 . . ? O6A C10A C11A 110.0(9) . . ? O6A C10A C1A 107.1(10) . . ? C11A C10A C1A 109.4(10) . . ? O6A C10A H10A 108(8) . . ? C11A C10A H10A 105(7) . . ? C1A C10A H10A 118(8) . . ? C12A C11A C16A 120.9(10) . . ? C12A C11A C10A 117.6(11) . . ? C16A C11A C10A 121.4(11) . . ? C11A C12A C13A 120.0(10) . . ? C11A C12A H12A 120.0 . . ? C13A C12A H12A 120.0 . . ? C14A C13A C12A 118.7(11) . . ? C14A C13A H13A 120.6 . . ? C12A C13A H13A 120.6 . . ? C15A C14A C13A 121.0(10) . . ? C15A C14A C17A 121.4(9) . . ? C13A C14A C17A 117.4(10) . . ? C14A C15A C16A 119.9(11) . . ? C14A C15A H15A 120.0 . . ? C16A C15A H15A 120.0 . . ? C15A C16A C11A 119.4(11) . . ? C15A C16A H16A 120.3 . . ? C11A C16A H16A 120.3 . . ? O4A C17A O5A 124.4(10) . . ? O4A C17A C14A 118.2(10) . . ? O5A C17A C14A 117.4(10) . . ? O4A C17A La1 58.5(6) . 1_565 ? O5A C17A La1 66.1(5) . 1_565 ? C14A C17A La1 174.5(8) . 1_565 ? O6A C18A H18A 109.5 . . ? O6A C18A H18B 109.5 . . ? H18A C18A H18B 109.5 . . ? O6A C18A H18C 109.5 . . ? H18A C18A H18C 109.5 . . ? H18B C18A H18C 109.5 . . ? C8B O1B La2 99.4(7) . 1_545 ? C8B O2B La1 145.7(7) . 1_545 ? C8B O2B La2 92.9(6) . 1_545 ? La1 O2B La2 103.1(2) 1_545 1_545 ? C1B O3B C9B 122.7(9) . . ? C17B O4B La2 128.7(7) . . ? C17B O5B La1 149.6(8) . . ? C18B O6B C10B 114.9(8) . . ? O3B C1B C10B 107.0(7) . . ? O3B C1B C2B 113.1(9) . . ? C10B C1B C2B 114.2(9) . . ? O3B C1B H1B 95(5) . . ? C10B C1B H1B 113(5) . . ? C2B C1B H1B 112(5) . . ? C7B C2B C3B 117.8(9) . . ? C7B C2B C1B 120.3(9) . . ? C3B C2B C1B 121.9(9) . . ? C4B C3B C2B 121.3(9) . . ? C4B C3B H3B 119.3 . . ? C2B C3B H3B 119.3 . . ? C3B C4B C5B 120.9(10) . . ? C3B C4B H4B 119.6 . . ? C5B C4B H4B 119.6 . . ? C4B C5B C6B 117.6(9) . . ? C4B C5B C8B 122.6(10) . . ? C6B C5B C8B 119.7(9) . . ? C7B C6B C5B 121.3(10) . . ? C7B C6B H6B 119.3 . . ? C5B C6B H6B 119.3 . . ? C2B C7B C6B 120.8(10) . . ? C2B C7B H7B 119.6 . . ? C6B C7B H7B 119.6 . . ? O2B C8B O1B 117.6(10) . . ? O2B C8B C5B 121.7(9) . . ? O1B C8B C5B 120.7(10) . . ? O2B C8B La2 62.2(6) . 1_545 ? O1B C8B La2 55.7(6) . 1_545 ? C5B C8B La2 174.9(7) . 1_545 ? O3B C9B H9B1 109.5 . . ? O3B C9B H9B2 109.5 . . ? H9B1 C9B H9B2 109.5 . . ? O3B C9B H9B3 109.5 . . ? H9B1 C9B H9B3 109.5 . . ? H9B2 C9B H9B3 109.5 . . ? O6B C10B C1B 107.9(7) . . ? O6B C10B C11B 110.1(8) . . ? C1B C10B C11B 112.9(8) . . ? O6B C10B H10B 115(5) . . ? C1B C10B H10B 105(5) . . ? C11B C10B H10B 106(5) . . ? C16B C11B C12B 119.0(9) . . ? C16B C11B C10B 116.3(10) . . ? C12B C11B C10B 124.2(8) . . ? C11B C12B C13B 122.3(8) . . ? C11B C12B H12B 118.9 . . ? C13B C12B H12B 118.9 . . ? C12B C13B C14B 118.3(9) . . ? C12B C13B H13B 120.8 . . ? C14B C13B H13B 120.8 . . ? C15B C14B C13B 116.7(10) . . ? C15B C14B C17B 123.2(10) . . ? C13B C14B C17B 120.0(10) . . ? C16B C15B C14B 122.3(12) . . ? C16B C15B H15B 118.9 . . ? C14B C15B H15B 118.9 . . ? C11B C16B C15B 121.1(12) . . ? C11B C16B H16B 119.5 . . ? C15B C16B H16B 119.5 . . ? O4B C17B O5B 123.9(10) . . ? O4B C17B C14B 121.3(10) . . ? O5B C17B C14B 114.8(10) . . ? O6B C18B H18D 109.5 . . ? O6B C18B H18E 109.5 . . ? H18D C18B H18E 109.5 . . ? O6B C18B H18F 109.5 . . ? H18D C18B H18F 109.5 . . ? H18E C18B H18F 109.5 . . ? C8C O1C La2 151.0(7) . 1_654 ? C8C O2C La1 154.9(6) . 1_554 ? C1C O3C C9C 111.5(9) . . ? C17C O4C La1 152.5(8) . . ? C17C O5C La2 158.1(7) . 1_655 ? C18C O6C C10C 106.0(10) . . ? O3C C1C C10C 115.0(8) . . ? O3C C1C C2C 108.0(7) . . ? C10C C1C C2C 105.4(7) . . ? O3C C1C H1C 80(6) . . ? C10C C1C H1C 120(6) . . ? C2C C1C H1C 125(6) . . ? C3C C2C C7C 120.0 . . ? C3C C2C C1C 112.9(5) . . ? C7C C2C C1C 125.5(5) . . ? C2C C3C C4C 120.0 . . ? C2C C3C H3C 120.0 . . ? C4C C3C H3C 120.0 . . ? C5C C4C C3C 120.0 . . ? C5C C4C H4C 120.0 . . ? C3C C4C H4C 120.0 . . ? C6C C5C C4C 120.0 . . ? C6C C5C C8C 121.8(5) . . ? C4C C5C C8C 118.1(5) . . ? C5C C6C C7C 120.0 . . ? C5C C6C H6C 120.0 . . ? C7C C6C H6C 120.0 . . ? C6C C7C C2C 120.0 . . ? C6C C7C H7C 120.0 . . ? C2C C7C H7C 120.0 . . ? O1C C8C O2C 124.6(8) . . ? O1C C8C C5C 117.6(8) . . ? O2C C8C C5C 117.7(8) . . ? O3C C9C H9C1 109.5 . . ? O3C C9C H9C2 109.5 . . ? H9C1 C9C H9C2 109.5 . . ? O3C C9C H9C3 109.5 . . ? H9C1 C9C H9C3 109.5 . . ? H9C2 C9C H9C3 109.5 . . ? O6C C10C C1C 111.2(7) . . ? O6C C10C C11C 106.1(7) . . ? C1C C10C C11C 105.2(9) . . ? O6C C10C H10C 129(6) . . ? C1C C10C H10C 85(6) . . ? C11C C10C H10C 116(6) . . ? C16C C11C C12C 115.1(8) . . ? C16C C11C C10C 117.4(8) . . ? C12C C11C C10C 126.7(8) . . ? C11C C12C C13C 121.7(7) . . ? C11C C12C H12C 119.1 . . ? C13C C12C H12C 119.1 . . ? C12C C13C C14C 119.3(7) . . ? C12C C13C H13C 120.4 . . ? C14C C13C H13C 120.4 . . ? C15C C14C C13C 119.6(6) . . ? C15C C14C C17C 119.1(8) . . ? C13C C14C C17C 121.0(7) . . ? C14C C15C C16C 117.1(9) . . ? C14C C15C H15C 121.4 . . ? C16C C15C H15C 121.4 . . ? C11C C16C C15C 125.1(9) . . ? C11C C16C H16C 117.4 . . ? C15C C16C H16C 117.4 . . ? O5C C17C O4C 123.6(10) . . ? O5C C17C C14C 118.3(9) . . ? O4C C17C C14C 118.0(9) . . ? O6C C18C H18G 109.5 . . ? O6C C18C H18H 109.5 . . ? H18G C18C H18H 109.5 . . ? O6C C18C H18I 109.5 . . ? H18G C18C H18I 109.5 . . ? H18H C18C H18I 109.5 . . ? C11S O11S La1 139.7(11) . . ? C11S N11S C14S 123.7(16) . . ? C11S N11S C12S 116.6(15) . . ? C14S N11S C12S 115.4(14) . . ? O11S C11S N11S 132.5(16) . . ? O11S C11S H11S 113.8 . . ? N11S C11S H11S 113.8 . . ? C13S C12S N11S 113.8(10) . . ? C13S C12S H12D 108.8 . . ? N11S C12S H12D 108.8 . . ? C13S C12S H12E 108.8 . . ? N11S C12S H12E 108.8 . . ? H12D C12S H12E 107.7 . . ? C12S C13S H13D 109.5 . . ? C12S C13S H13E 109.5 . . ? H13D C13S H13E 109.5 . . ? C12S C13S H13F 109.5 . . ? H13D C13S H13F 109.5 . . ? H13E C13S H13F 109.5 . . ? C15S C14S N11S 114.0(9) . . ? C15S C14S H14A 108.7 . . ? N11S C14S H14A 108.7 . . ? C15S C14S H14B 108.7 . . ? N11S C14S H14B 108.7 . . ? H14A C14S H14B 107.6 . . ? C14S C15S H15D 109.5 . . ? C14S C15S H15E 109.5 . . ? H15D C15S H15E 109.5 . . ? C14S C15S H15F 109.5 . . ? H15D C15S H15F 109.5 . . ? H15E C15S H15F 109.5 . . ? C21S O21S La2 134.7(6) . . ? C21S N21S C22S 120.3(6) . . ? C21S N21S C24S 122.4(6) . . ? C22S N21S C24S 117.3(7) . . ? O21S C21S N21S 124.6(7) . . ? O21S C21S H21S 117.7 . . ? N21S C21S H21S 117.7 . . ? C23S C22S N21S 115.3(7) . . ? C23S C22S H22A 108.5 . . ? N21S C22S H22A 108.5 . . ? C23S C22S H22B 108.5 . . ? N21S C22S H22B 108.5 . . ? H22A C22S H22B 107.5 . . ? C22S C23S H23A 109.5 . . ? C22S C23S H23B 109.5 . . ? H23A C23S H23B 109.5 . . ? C22S C23S H23C 109.5 . . ? H23A C23S H23C 109.5 . . ? H23B C23S H23C 109.5 . . ? C25S C24S N21S 112.5(6) . . ? C25S C24S H24A 109.1 . . ? N21S C24S H24A 109.1 . . ? C25S C24S H24B 109.1 . . ? N21S C24S H24B 109.1 . . ? H24A C24S H24B 107.8 . . ? C24S C25S H25A 109.5 . . ? C24S C25S H25B 109.5 . . ? H25A C25S H25B 109.5 . . ? C24S C25S H25C 109.5 . . ? H25A C25S H25C 109.5 . . ? H25B C25S H25C 109.5 . . ? 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_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O4C La1 La2 O1C -178.6(4) . . . 1_456 ? O5B La1 La2 O1C 106.6(3) . . . 1_456 ? O1A La1 La2 O1C -80.7(3) . . . 1_456 ? O2C La1 La2 O1C -54.0(4) 1_556 . . 1_456 ? O11S La1 La2 O1C 72.1(5) . . . 1_456 ? O2B La1 La2 O1C -161.5(3) 1_565 . . 1_456 ? O4A La1 La2 O1C 1.4(3) 1_545 . . 1_456 ? O5A La1 La2 O1C 14.6(3) 1_545 . . 1_456 ? C17A La1 La2 O1C 5.2(3) 1_545 . . 1_456 ? O4C La1 La2 O5C 56.5(4) . . . 1_455 ? O5B La1 La2 O5C -18.2(4) . . . 1_455 ? O1A La1 La2 O5C 154.5(4) . . . 1_455 ? O2C La1 La2 O5C -178.8(6) 1_556 . . 1_455 ? O11S La1 La2 O5C -52.7(5) . . . 1_455 ? O2B La1 La2 O5C 73.7(4) 1_565 . . 1_455 ? O4A La1 La2 O5C -123.4(4) 1_545 . . 1_455 ? O5A La1 La2 O5C -110.3(4) 1_545 . . 1_455 ? C17A La1 La2 O5C -119.7(4) 1_545 . . 1_455 ? O4C La1 La2 O4B 85.1(3) . . . . ? O5B La1 La2 O4B 10.4(3) . . . . ? O1A La1 La2 O4B -177.0(4) . . . . ? O2C La1 La2 O4B -150.3(4) 1_556 . . . ? O11S La1 La2 O4B -24.1(5) . . . . ? O2B La1 La2 O4B 102.2(3) 1_565 . . . ? O4A La1 La2 O4B -94.8(4) 1_545 . . . ? O5A La1 La2 O4B -81.7(3) 1_545 . . . ? C17A La1 La2 O4B -91.1(3) 1_545 . . . ? O4C La1 La2 O2A -104.5(3) . . . . ? O5B La1 La2 O2A -179.2(4) . . . . ? O1A La1 La2 O2A -6.5(3) . . . . ? O2C La1 La2 O2A 20.1(4) 1_556 . . . ? O11S La1 La2 O2A 146.3(5) . . . . ? O2B La1 La2 O2A -87.3(3) 1_565 . . . ? O4A La1 La2 O2A 75.6(4) 1_545 . . . ? O5A La1 La2 O2A 88.7(3) 1_545 . . . ? C17A La1 La2 O2A 79.3(3) 1_545 . . . ? O4C La1 La2 O5A 166.8(3) . . . 1_545 ? O5B La1 La2 O5A 92.1(3) . . . 1_545 ? O1A La1 La2 O5A -95.3(3) . . . 1_545 ? O2C La1 La2 O5A -68.6(4) 1_556 . . 1_545 ? O11S La1 La2 O5A 57.6(5) . . . 1_545 ? O2B La1 La2 O5A -176.1(5) 1_565 . . 1_545 ? O4A La1 La2 O5A -13.1(4) 1_545 . . 1_545 ? C17A La1 La2 O5A -9.4(4) 1_545 . . 1_545 ? O4C La1 La2 O21S -75.9(3) . . . . ? O5B La1 La2 O21S -150.7(3) . . . . ? O1A La1 La2 O21S 22.0(3) . . . . ? O2C La1 La2 O21S 48.7(4) 1_556 . . . ? O11S La1 La2 O21S 174.8(5) . . . . ? O2B La1 La2 O21S -58.8(3) 1_565 . . . ? O4A La1 La2 O21S 104.1(3) 1_545 . . . ? O5A La1 La2 O21S 117.2(3) 1_545 . . . ? C17A La1 La2 O21S 107.8(3) 1_545 . . . ? O4C La1 La2 O1B 3.2(3) . . . 1_565 ? O5B La1 La2 O1B -71.6(3) . . . 1_565 ? O1A La1 La2 O1B 101.1(3) . . . 1_565 ? O2C La1 La2 O1B 127.8(4) 1_556 . . 1_565 ? O11S La1 La2 O1B -106.1(5) . . . 1_565 ? O2B La1 La2 O1B 20.3(3) 1_565 . . 1_565 ? O4A La1 La2 O1B -176.8(5) 1_545 . . 1_565 ? O5A La1 La2 O1B -163.7(4) 1_545 . . 1_565 ? C17A La1 La2 O1B -173.0(3) 1_545 . . 1_565 ? O4C La1 La2 O2B -17.1(3) . . . 1_565 ? O5B La1 La2 O2B -91.9(3) . . . 1_565 ? O1A La1 La2 O2B 80.8(3) . . . 1_565 ? O2C La1 La2 O2B 107.5(4) 1_556 . . 1_565 ? O11S La1 La2 O2B -126.4(5) . . . 1_565 ? O4A La1 La2 O2B 162.9(4) 1_545 . . 1_565 ? O5A La1 La2 O2B 176.1(5) 1_545 . . 1_565 ? C17A La1 La2 O2B 166.7(3) 1_545 . . 1_565 ? O4C La1 La2 C8B -2.8(3) . . . 1_565 ? O5B La1 La2 C8B -77.5(3) . . . 1_565 ? O1A La1 La2 C8B 95.2(3) . . . 1_565 ? O2C La1 La2 C8B 121.8(4) 1_556 . . 1_565 ? O11S La1 La2 C8B -112.0(5) . . . 1_565 ? O2B La1 La2 C8B 14.4(4) 1_565 . . 1_565 ? O4A La1 La2 C8B 177.3(4) 1_545 . . 1_565 ? O5A La1 La2 C8B -169.6(3) 1_545 . . 1_565 ? C17A La1 La2 C8B -179.0(5) 1_545 . . 1_565 ? O4C La1 O1A C8A 130.8(11) . . . . ? O5B La1 O1A C8A 19.3(13) . . . . ? O2C La1 O1A C8A -153.9(12) 1_556 . . . ? O11S La1 O1A C8A -124.6(11) . . . . ? O2B La1 O1A C8A 53.2(11) 1_565 . . . ? O4A La1 O1A C8A -76.0(11) 1_545 . . . ? O5A La1 O1A C8A -27.3(11) 1_545 . . . ? C17A La1 O1A C8A -52.5(11) 1_545 . . . ? La2 La1 O1A C8A 10.7(11) . . . . ? O1C La2 O2A C8A 137.9(13) 1_456 . . . ? O5C La2 O2A C8A -149.7(12) 1_455 . . . ? O4B La2 O2A C8A 25.3(15) . . . . ? O5A La2 O2A C8A 56.1(13) 1_545 . . . ? O21S La2 O2A C8A -144.8(14) . . . . ? O1B La2 O2A C8A -64.7(14) 1_565 . . . ? O2B La2 O2A C8A -28.3(13) 1_565 . . . ? C8B La2 O2A C8A -45.8(13) 1_565 . . . ? La1 La2 O2A C8A 12.0(13) . . . . ? C9A O3A C1A C2A 90.2(11) . . . . ? C9A O3A C1A C10A -151.2(9) . . . . ? O3A C1A C2A C7A 52.2(14) . . . . ? C10A C1A C2A C7A -64.0(13) . . . . ? O3A C1A C2A C3A -125.7(11) . . . . ? C10A C1A C2A C3A 118.0(12) . . . . ? C7A C2A C3A C4A 2.2(17) . . . . ? C1A C2A C3A C4A -179.7(10) . . . . ? C2A C3A C4A C5A -1.1(19) . . . . ? C3A C4A C5A C6A -0.5(19) . . . . ? C3A C4A C5A C8A -176.8(11) . . . . ? C4A C5A C6A C7A 1.0(18) . . . . ? C8A C5A C6A C7A 177.4(10) . . . . ? C3A C2A C7A C6A -1.8(18) . . . . ? C1A C2A C7A C6A -179.8(10) . . . . ? C5A C6A C7A C2A 0.2(18) . . . . ? La2 O2A C8A O1A -9(2) . . . . ? La2 O2A C8A C5A 172.2(8) . . . . ? La1 O1A C8A O2A -8(2) . . . . ? La1 O1A C8A C5A 170.9(7) . . . . ? C4A C5A C8A O2A -179.0(11) . . . . ? C6A C5A C8A O2A 4.6(16) . . . . ? C4A C5A C8A O1A 1.9(17) . . . . ? C6A C5A C8A O1A -174.5(11) . . . . ? C18A O6A C10A C11A 76.5(15) . . . . ? C18A O6A C10A C1A -164.8(12) . . . . ? O3A C1A C10A O6A 57.6(12) . . . . ? C2A C1A C10A O6A 177.4(10) . . . . ? O3A C1A C10A C11A 176.7(8) . . . . ? C2A C1A C10A C11A -63.5(12) . . . . ? O6A C10A C11A C12A 46.6(17) . . . . ? C1A C10A C11A C12A -70.7(13) . . . . ? O6A C10A C11A C16A -137.7(12) . . . . ? C1A C10A C11A C16A 105.0(13) . . . . ? C16A C11A C12A C13A 2(2) . . . . ? C10A C11A C12A C13A 177.8(11) . . . . ? C11A C12A C13A C14A -2(2) . . . . ? C12A C13A C14A C15A 3(2) . . . . ? C12A C13A C14A C17A 178.5(12) . . . . ? C13A C14A C15A C16A -3.0(18) . . . . ? C17A C14A C15A C16A -178.8(10) . . . . ? C14A C15A C16A C11A 2.9(17) . . . . ? C12A C11A C16A C15A -2.5(17) . . . . ? C10A C11A C16A C15A -178.1(10) . . . . ? La1 O4A C17A O5A 4.6(15) 1_565 . . . ? La1 O4A C17A C14A -175.0(9) 1_565 . . . ? La2 O5A C17A O4A -124.7(17) 1_565 . . . ? La1 O5A C17A O4A -4.3(14) 1_565 . . . ? La2 O5A C17A C14A 55(2) 1_565 . . . ? La1 O5A C17A C14A 175.3(9) 1_565 . . . ? La2 O5A C17A La1 -120.4(18) 1_565 . . 1_565 ? C15A C14A C17A O4A -154.5(12) . . . . ? C13A C14A C17A O4A 29.6(18) . . . . ? C15A C14A C17A O5A 25.9(17) . . . . ? C13A C14A C17A O5A -150.0(11) . . . . ? C15A C14A C17A La1 154(8) . . . 1_565 ? C13A C14A C17A La1 -22(9) . . . 1_565 ? O1C La2 O4B C17B -136.2(10) 1_456 . . . ? O5C La2 O4B C17B 148.5(10) 1_455 . . . ? O2A La2 O4B C17B -28.6(12) . . . . ? O5A La2 O4B C17B -59.1(10) 1_545 . . . ? O21S La2 O4B C17B 130.8(9) . . . . ? O1B La2 O4B C17B 70.6(10) 1_565 . . . ? O2B La2 O4B C17B 20.4(10) 1_565 . . . ? C8B La2 O4B C17B 45.3(10) 1_565 . . . ? La1 La2 O4B C17B -16.0(9) . . . . ? O4C La1 O5B C17B -148.1(15) . . . . ? O1A La1 O5B C17B -31.2(17) . . . . ? O2C La1 O5B C17B 135.3(14) 1_556 . . . ? O11S La1 O5B C17B 130.9(16) . . . . ? O2B La1 O5B C17B -65.1(15) 1_565 . . . ? O4A La1 O5B C17B 55.1(15) 1_545 . . . ? O5A La1 O5B C17B 18.4(14) 1_545 . . . ? C17A La1 O5B C17B 37.1(15) 1_545 . . . ? La2 La1 O5B C17B -22.0(14) . . . . ? C9B O3B C1B C10B -163.0(9) . . . . ? C9B O3B C1B C2B 70.3(12) . . . . ? O3B C1B C2B C7B 21.1(14) . . . . ? C10B C1B C2B C7B -101.7(12) . . . . ? O3B C1B C2B C3B -159.7(9) . . . . ? C10B C1B C2B C3B 77.5(13) . . . . ? C7B C2B C3B C4B 2.7(18) . . . . ? C1B C2B C3B C4B -176.5(11) . . . . ? C2B C3B C4B C5B -6.1(18) . . . . ? C3B C4B C5B C6B 5.3(17) . . . . ? C3B C4B C5B C8B -174.1(11) . . . . ? C4B C5B C6B C7B -1.2(17) . . . . ? C8B C5B C6B C7B 178.2(10) . . . . ? C3B C2B C7B C6B 1.4(17) . . . . ? C1B C2B C7B C6B -179.3(10) . . . . ? C5B C6B C7B C2B -2.2(18) . . . . ? La1 O2B C8B O1B 124.7(12) 1_545 . . . ? La2 O2B C8B O1B 6.2(11) 1_545 . . . ? La1 O2B C8B C5B -57.7(17) 1_545 . . . ? La2 O2B C8B C5B -176.2(10) 1_545 . . . ? La1 O2B C8B La2 118.5(11) 1_545 . . 1_545 ? La2 O1B C8B O2B -6.7(12) 1_545 . . . ? La2 O1B C8B C5B 175.7(9) 1_545 . . . ? C4B C5B C8B O2B 153.5(11) . . . . ? C6B C5B C8B O2B -25.8(17) . . . . ? C4B C5B C8B O1B -28.9(18) . . . . ? C6B C5B C8B O1B 151.7(11) . . . . ? C4B C5B C8B La2 15(9) . . . 1_545 ? C6B C5B C8B La2 -164(8) . . . 1_545 ? C18B O6B C10B C1B -161.5(9) . . . . ? C18B O6B C10B C11B 74.8(11) . . . . ? O3B C1B C10B O6B 167.0(6) . . . . ? C2B C1B C10B O6B -67.0(9) . . . . ? O3B C1B C10B C11B -71.1(9) . . . . ? C2B C1B C10B C11B 54.9(11) . . . . ? O6B C10B C11B C16B -156.3(13) . . . . ? C1B C10B C11B C16B 83.1(14) . . . . ? O6B C10B C11B C12B 31.9(14) . . . . ? C1B C10B C11B C12B -88.7(13) . . . . ? C16B C11B C12B C13B 2.4(18) . . . . ? C10B C11B C12B C13B 174.1(10) . . . . ? C11B C12B C13B C14B -0.1(15) . . . . ? C12B C13B C14B C15B -4.7(17) . . . . ? C12B C13B C14B C17B 179.0(10) . . . . ? C13B C14B C15B C16B 8(2) . . . . ? C17B C14B C15B C16B -176.3(16) . . . . ? C12B C11B C16B C15B 0(3) . . . . ? C10B C11B C16B C15B -172.1(15) . . . . ? C14B C15B C16B C11B -5(3) . . . . ? La2 O4B C17B O5B 12.3(17) . . . . ? La2 O4B C17B C14B -166.1(8) . . . . ? La1 O5B C17B O4B 16(2) . . . . ? La1 O5B C17B C14B -165.1(10) . . . . ? C15B C14B C17B O4B 172.4(14) . . . . ? C13B C14B C17B O4B -11.6(18) . . . . ? C15B C14B C17B O5B -6.1(18) . . . . ? C13B C14B C17B O5B 170.0(10) . . . . ? O5B La1 O4C C17C -85.6(15) . . . . ? O1A La1 O4C C17C 139.1(15) . . . . ? O2C La1 O4C C17C 65.2(15) 1_556 . . . ? O11S La1 O4C C17C -11.4(15) . . . . ? O2B La1 O4C C17C -154.5(15) 1_565 . . . ? O4A La1 O4C C17C 36.3(18) 1_545 . . . ? O5A La1 O4C C17C -121.7(14) 1_545 . . . ? C17A La1 O4C C17C -3(4) 1_545 . . . ? La2 La1 O4C C17C -143.7(14) . . . . ? C9C O3C C1C C10C -110.5(15) . . . . ? C9C O3C C1C C2C 132.1(14) . . . . ? O3C C1C C2C C3C -147.2(5) . . . . ? C10C C1C C2C C3C 89.4(7) . . . . ? O3C C1C C2C C7C 18.1(9) . . . . ? C10C C1C C2C C7C -105.3(8) . . . . ? C7C C2C C3C C4C 0.0 . . . . ? C1C C2C C3C C4C 166.2(6) . . . . ? C2C C3C C4C C5C 0.0 . . . . ? C3C C4C C5C C6C 0.0 . . . . ? C3C C4C C5C C8C 176.7(6) . . . . ? C4C C5C C6C C7C 0.0 . . . . ? C8C C5C C6C C7C -176.6(7) . . . . ? C5C C6C C7C C2C 0.0 . . . . ? C3C C2C C7C C6C 0.0 . . . . ? C1C C2C C7C C6C -164.3(7) . . . . ? La2 O1C C8C O2C 94.2(16) 1_654 . . . ? La2 O1C C8C C5C -89.4(13) 1_654 . . . ? La1 O2C C8C O1C -62(2) 1_554 . . . ? La1 O2C C8C C5C 122.1(13) 1_554 . . . ? C6C C5C C8C O1C -175.6(7) . . . . ? C4C C5C C8C O1C 7.8(11) . . . . ? C6C C5C C8C O2C 1.0(11) . . . . ? C4C C5C C8C O2C -175.6(7) . . . . ? C18C O6C C10C C1C -167.7(9) . . . . ? C18C O6C C10C C11C 78.5(10) . . . . ? O3C C1C C10C O6C -72.1(9) . . . . ? C2C C1C C10C O6C 46.7(11) . . . . ? O3C C1C C10C C11C 42.3(11) . . . . ? C2C C1C C10C C11C 161.1(7) . . . . ? O6C C10C C11C C16C -162.3(16) . . . . ? C1C C10C C11C C16C 79.8(18) . . . . ? O6C C10C C11C C12C 28.4(15) . . . . ? C1C C10C C11C C12C -89.5(13) . . . . ? C16C C11C C12C C13C 13(2) . . . . ? C10C C11C C12C C13C -177.5(10) . . . . ? C11C C12C C13C C14C -4.6(17) . . . . ? C12C C13C C14C C15C -0.8(16) . . . . ? C12C C13C C14C C17C 172.8(10) . . . . ? C13C C14C C15C C16C -3(2) . . . . ? C17C C14C C15C C16C -176.5(16) . . . . ? C12C C11C C16C C15C -18(3) . . . . ? C10C C11C C16C C15C 171.9(19) . . . . ? C14C C15C C16C C11C 13(3) . . . . ? La2 O5C C17C O4C 65(3) 1_655 . . . ? La2 O5C C17C C14C -115.5(17) 1_655 . . . ? La1 O4C C17C O5C -93.7(18) . . . . ? La1 O4C C17C C14C 87.0(16) . . . . ? C15C C14C C17C O5C 9.2(16) . . . . ? C13C C14C C17C O5C -164.4(10) . . . . ? C15C C14C C17C O4C -171.5(11) . . . . ? C13C C14C C17C O4C 14.9(15) . . . . ? O4C La1 O11S C11S 61(3) . . . . ? O5B La1 O11S C11S 157(3) . . . . ? O1A La1 O11S C11S -50(3) . . . . ? O2C La1 O11S C11S -21(3) 1_556 . . . ? O2B La1 O11S C11S 133(2) 1_565 . . . ? O4A La1 O11S C11S -99(3) 1_545 . . . ? O5A La1 O11S C11S -140(3) 1_545 . . . ? C17A La1 O11S C11S -118(3) 1_545 . . . ? La2 La1 O11S C11S -172(2) . . . . ? La1 O11S C11S N11S -155.3(19) . . . . ? C14S N11S C11S O11S -179(3) . . . . ? C12S N11S C11S O11S -24(4) . . . . ? C11S N11S C12S C13S 121(3) . . . . ? C14S N11S C12S C13S -82(2) . . . . ? C11S N11S C14S C15S 104(3) . . . . ? C12S N11S C14S C15S -52(3) . . . . ? O1C La2 O21S C21S -60.7(7) 1_456 . . . ? O5C La2 O21S C21S 20.8(7) 1_455 . . . ? O4B La2 O21S C21S 38.7(11) . . . . ? O2A La2 O21S C21S -156.3(8) . . . . ? O5A La2 O21S C21S -127.9(7) 1_545 . . . ? O1B La2 O21S C21S 97.9(7) 1_565 . . . ? O2B La2 O21S C21S 144.0(7) 1_565 . . . ? C8B La2 O21S C21S 119.9(7) 1_565 . . . ? La1 La2 O21S C21S 176.3(6) . . . . ? La2 O21S C21S N21S 171.2(5) . . . . ? C22S N21S C21S O21S -5.1(11) . . . . ? C24S N21S C21S O21S 174.4(7) . . . . ? C21S N21S C22S C23S -108.2(10) . . . . ? C24S N21S C22S C23S 72.2(11) . . . . ? C21S N21S C24S C25S -94.1(12) . . . . ? C22S N21S C24S C25S 85.4(12) . . . . ? _diffrn_measured_fraction_theta_max 0.984 _diffrn_reflns_theta_full 28.32 _diffrn_measured_fraction_theta_full 0.984 _refine_diff_density_max 1.761 _refine_diff_density_min -0.644 _refine_diff_density_rms 0.110