#------------------------------------------------------------------------------ #$Date: 2021-05-07 05:27:32 +0300 (Fri, 07 May 2021) $ #$Revision: 265026 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/73/7707360.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_7707360 loop_ _publ_author_name 'Chang, Kejian' 'Del Rosal, Iker' 'Zheng, Xizhou' 'Laurent, Maron' 'Xu, Xin' _publ_section_title ; Hydrosilylative reduction of carbon dioxide by homoleptic lanthanum aryloxide catalyst with high activity and selectivity ; _journal_name_full 'Dalton Transactions' _journal_paper_doi 10.1039/D1DT01074C _journal_year 2021 _chemical_formula_sum 'C86 H126 La2 O10' _chemical_formula_weight 1597.69 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2013 _audit_update_record ; 2020-07-28 deposited with the CCDC. 2021-05-03 downloaded from the CCDC. ; _cell_angle_alpha 70.056(3) _cell_angle_beta 75.396(3) _cell_angle_gamma 76.322(3) _cell_formula_units_Z 1 _cell_length_a 12.4626(13) _cell_length_b 13.1639(14) _cell_length_c 13.6063(15) _cell_measurement_reflns_used 9771 _cell_measurement_temperature 120(2) _cell_measurement_theta_max 27.52 _cell_measurement_theta_min 2.57 _cell_volume 2002.6(4) _computing_cell_refinement 'Bruker SAINT' _computing_data_collection 'Bruker APEX2' _computing_data_reduction 'Bruker SAINT' _computing_structure_refinement 'SHELXL-2013 (Sheldrick, 2013)' _computing_structure_solution 'SHELXS-97 (Sheldrick 2008)' _diffrn_ambient_temperature 120(2) _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0559 _diffrn_reflns_av_unetI/netI 0.0346 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.997 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_number 66337 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.997 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.565 _diffrn_reflns_theta_min 2.570 _exptl_absorpt_coefficient_mu 1.108 _exptl_absorpt_correction_type none _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.325 _exptl_crystal_description BLOCK _exptl_crystal_F_000 836 _exptl_crystal_size_max 0.150 _exptl_crystal_size_mid 0.100 _exptl_crystal_size_min 0.080 _refine_diff_density_max 1.868 _refine_diff_density_min -0.818 _refine_diff_density_rms 0.092 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.087 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 460 _refine_ls_number_reflns 9262 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.087 _refine_ls_R_factor_all 0.0408 _refine_ls_R_factor_gt 0.0297 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details ; w=1/[\s^2^(Fo^2^)+(0.0521P)^2^+1.4354P] where P=(Fo^2^+2Fc^2^)/3 ; _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0786 _refine_ls_wR_factor_ref 0.0913 _reflns_Friedel_coverage 0.000 _reflns_number_gt 8135 _reflns_number_total 9231 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1dt01074c2.cif _cod_data_source_block mo_20190406C_0m_a _cod_database_code 7707360 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_min 0.851 _shelx_estimated_absorpt_t_max 0.917 _shelxl_version_number 2013-2 _shelx_res_file ; TITL mo_20190406C_0m_a.res in P-1 REM Old TITL mo_20190406C_0m in P1 REM SHELXT solution in P-1 REM R1 0.066, Rweak 0.005, Alpha 0.047, Orientation as input REM Formula found by SHELXT: C43 La O5 CELL 0.71073 12.4626 13.1639 13.6063 70.056 75.396 76.322 ZERR 29.000 0.0013 0.0014 0.0015 0.003 0.003 0.003 LATT 1 SFAC C H LA O UNIT 86 126 2 10 ACTA TEMP -153.150 SIZE 0.08 0.10 0.15 OMIT -2 1 1 OMIT 0 1 0 OMIT 0 1 1 OMIT 1 0 0 L.S. 10 BOND $H LIST 6 FMAP 2 PLAN 20 WGHT 0.052100 1.435400 FVAR 0.54638 LA1 3 0.348656 0.539282 0.109017 11.00000 0.01481 0.01614 = 0.01631 -0.00510 -0.00358 -0.00102 C1 1 0.638016 0.391103 0.125639 11.00000 0.01693 0.01610 = 0.01860 -0.00501 -0.00578 -0.00212 O1 4 0.548986 0.456093 0.096910 11.00000 0.01776 0.02025 = 0.02086 -0.00438 -0.00779 -0.00014 O2 4 0.724356 0.374244 0.060048 11.00000 0.01571 0.02402 = 0.01930 -0.00616 -0.00364 0.00051 C2 1 0.723159 0.259739 0.262452 11.00000 0.01389 0.01910 = 0.01453 -0.00265 -0.00342 0.00147 O3 4 0.630132 0.342318 0.230009 11.00000 0.01420 0.01848 = 0.01720 -0.00354 -0.00393 0.00028 C3 1 0.805883 0.291242 0.294969 11.00000 0.01926 0.01876 = 0.01467 -0.00249 -0.00175 -0.00388 O5 4 0.267191 0.399927 0.207663 11.00000 0.02539 0.01988 = 0.02121 -0.00247 -0.00226 -0.00715 C5 1 0.905531 0.105919 0.316430 11.00000 0.01998 0.02189 = 0.02991 -0.00131 -0.01041 0.00264 AFIX 43 H5 2 0.970874 0.053276 0.330782 11.00000 -1.20000 AFIX 0 O4 4 0.295411 0.687883 0.159378 11.00000 0.01971 0.02146 = 0.03290 -0.01533 -0.00173 -0.00226 C4 1 0.898236 0.210434 0.320847 11.00000 0.01839 0.02427 = 0.02170 -0.00422 -0.00731 -0.00249 AFIX 43 H4 2 0.957104 0.227822 0.341879 11.00000 -1.20000 AFIX 0 C7 1 0.722928 0.153069 0.264360 11.00000 0.01839 0.02106 = 0.01949 -0.00257 -0.00427 -0.00248 C6 1 0.818629 0.077305 0.291324 11.00000 0.02531 0.01619 = 0.03006 -0.00415 -0.00692 -0.00053 AFIX 43 H6 2 0.823820 0.003794 0.292344 11.00000 -1.20000 AFIX 0 C8 1 0.794726 0.404643 0.309418 11.00000 0.01905 0.02059 = 0.02008 -0.00563 -0.00615 -0.00229 C9 1 0.688807 0.421469 0.393445 11.00000 0.02111 0.02854 = 0.02316 -0.01012 -0.00362 -0.00291 AFIX 137 H9A 2 0.622950 0.414374 0.370820 11.00000 -1.50000 H9B 2 0.678778 0.494690 0.401092 11.00000 -1.50000 H9C 2 0.697297 0.366048 0.461890 11.00000 -1.50000 AFIX 0 C10 1 0.788645 0.497884 0.204393 11.00000 0.02811 0.02175 = 0.02584 -0.00318 -0.00962 -0.00474 AFIX 137 H10A 2 0.849712 0.479959 0.148413 11.00000 -1.50000 H10B 2 0.796172 0.566227 0.213904 11.00000 -1.50000 H10C 2 0.716180 0.506840 0.183984 11.00000 -1.50000 AFIX 0 C11 1 0.896393 0.411708 0.349999 11.00000 0.02182 0.02725 = 0.02969 -0.01065 -0.00878 -0.00427 AFIX 137 H11A 2 0.964862 0.403187 0.296996 11.00000 -1.50000 H11B 2 0.903385 0.353336 0.417042 11.00000 -1.50000 H11C 2 0.885754 0.483106 0.361832 11.00000 -1.50000 AFIX 0 C13 1 0.549437 0.079957 0.363126 11.00000 0.04316 0.09998 = 0.05341 -0.03859 0.01833 -0.04631 AFIX 137 H13A 2 0.520560 0.145819 0.386163 11.00000 -1.50000 H13B 2 0.594275 0.025871 0.413460 11.00000 -1.50000 H13C 2 0.486318 0.048916 0.360774 11.00000 -1.50000 AFIX 0 C12 1 0.622465 0.109792 0.253143 11.00000 0.02083 0.01968 = 0.03285 -0.00556 -0.00805 -0.00411 C14 1 0.550102 0.187043 0.173855 11.00000 0.06216 0.03153 = 0.09674 0.00240 -0.05626 -0.01998 AFIX 137 H14A 2 0.598018 0.212234 0.104106 11.00000 -1.50000 H14B 2 0.510774 0.250252 0.198558 11.00000 -1.50000 H14C 2 0.494952 0.148349 0.167884 11.00000 -1.50000 AFIX 0 C15 1 0.664018 0.006904 0.216209 11.00000 0.03164 0.04058 = 0.07513 -0.02971 -0.01430 -0.00525 AFIX 137 H15A 2 0.600745 -0.014256 0.201540 11.00000 -1.50000 H15B 2 0.696411 -0.053071 0.272181 11.00000 -1.50000 H15C 2 0.721426 0.022357 0.151327 11.00000 -1.50000 AFIX 0 C18 1 0.056279 0.821938 0.313230 11.00000 0.01853 0.02473 = 0.02487 -0.00688 -0.00230 0.00193 AFIX 43 H18 2 -0.023026 0.841845 0.319763 11.00000 -1.20000 AFIX 0 C17 1 0.116922 0.780160 0.230714 11.00000 0.02192 0.01879 = 0.02452 -0.00498 -0.00747 -0.00025 C16 1 0.234611 0.745735 0.226368 11.00000 0.02097 0.01517 = 0.02056 -0.00547 -0.00216 -0.00185 C19 1 0.106797 0.835508 0.385701 11.00000 0.03001 0.02382 = 0.02029 -0.00884 -0.00384 0.00389 AFIX 43 H19 2 0.062506 0.858580 0.444582 11.00000 -1.20000 AFIX 0 C20 1 0.222417 0.815292 0.372067 11.00000 0.03082 0.02114 = 0.02833 -0.00819 -0.01080 -0.00122 AFIX 43 H20 2 0.257367 0.830442 0.418864 11.00000 -1.20000 AFIX 0 C21 1 0.289351 0.773237 0.291489 11.00000 0.02181 0.01422 = 0.02840 -0.00478 -0.00882 -0.00108 C22 1 0.059285 0.777416 0.143995 11.00000 0.02322 0.02770 = 0.02210 -0.00724 -0.00780 0.00152 C23 1 0.053678 0.660176 0.150679 11.00000 0.03073 0.03444 = 0.03353 -0.00955 -0.01107 -0.00916 AFIX 137 H23A 2 0.013995 0.662116 0.096212 11.00000 -1.50000 H23B 2 0.013361 0.623959 0.221302 11.00000 -1.50000 H23C 2 0.130091 0.619458 0.138799 11.00000 -1.50000 AFIX 0 C24 1 0.120621 0.837279 0.033108 11.00000 0.04337 0.03223 = 0.01981 -0.00368 -0.00759 -0.00340 AFIX 137 H24A 2 0.197985 0.798887 0.020269 11.00000 -1.50000 H24B 2 0.121561 0.912596 0.029855 11.00000 -1.50000 H24C 2 0.081328 0.838432 -0.021331 11.00000 -1.50000 AFIX 0 C25 1 -0.062013 0.839759 0.154637 11.00000 0.02714 0.05268 = 0.03455 -0.01528 -0.01472 0.00522 AFIX 137 H25A 2 -0.061844 0.914728 0.152999 11.00000 -1.50000 H25B 2 -0.106737 0.802425 0.222210 11.00000 -1.50000 H25C 2 -0.094776 0.841863 0.095486 11.00000 -1.50000 AFIX 0 C26 1 0.417947 0.765927 0.268607 11.00000 0.02249 0.02208 = 0.03971 -0.00890 -0.00890 -0.00551 C27 1 0.453194 0.840807 0.156364 11.00000 0.02708 0.04126 = 0.03846 -0.01214 -0.00089 -0.01333 AFIX 137 H27A 2 0.431196 0.816657 0.104734 11.00000 -1.50000 H27B 2 0.534919 0.837474 0.140602 11.00000 -1.50000 H27C 2 0.416065 0.916297 0.151794 11.00000 -1.50000 AFIX 0 C28 1 0.455454 0.807872 0.345363 11.00000 0.03708 0.04994 = 0.04606 -0.01102 -0.01560 -0.01703 AFIX 137 H28A 2 0.537006 0.806004 0.326488 11.00000 -1.50000 H28B 2 0.435756 0.761002 0.418480 11.00000 -1.50000 H28C 2 0.417447 0.883280 0.339923 11.00000 -1.50000 AFIX 0 C29 1 0.482083 0.649162 0.281613 11.00000 0.02323 0.03059 = 0.08862 -0.01661 -0.01718 0.00124 AFIX 137 H29A 2 0.472896 0.623042 0.225325 11.00000 -1.50000 H29B 2 0.452400 0.601064 0.351259 11.00000 -1.50000 H29C 2 0.562062 0.648537 0.276593 11.00000 -1.50000 AFIX 0 C30 1 0.241224 0.301195 0.272003 11.00000 0.01460 0.01964 = 0.02132 -0.00306 -0.00223 -0.00162 C31 1 0.234508 0.273908 0.382876 11.00000 0.01624 0.02331 = 0.02165 -0.00644 -0.00196 -0.00505 C32 1 0.213076 0.169943 0.445753 11.00000 0.02546 0.02640 = 0.01957 -0.00344 -0.00419 -0.00462 AFIX 43 H32 2 0.207435 0.150545 0.520610 11.00000 -1.20000 AFIX 0 C33 1 0.199804 0.094259 0.402000 11.00000 0.02869 0.01750 = 0.03045 -0.00211 -0.00731 -0.00721 AFIX 43 H33 2 0.188076 0.022842 0.446302 11.00000 -1.20000 AFIX 0 C34 1 0.203581 0.122391 0.293873 11.00000 0.02409 0.02369 = 0.03032 -0.01023 -0.00930 -0.00258 AFIX 43 H34 2 0.192781 0.070199 0.264808 11.00000 -1.20000 AFIX 0 C35 1 0.222992 0.226219 0.226112 11.00000 0.01728 0.02515 = 0.02273 -0.00690 -0.00535 -0.00124 C36 1 0.249786 0.356067 0.434702 11.00000 0.02664 0.01987 = 0.02323 -0.00544 -0.00361 -0.00713 C37 1 0.163086 0.461600 0.410836 11.00000 0.04400 0.03733 = 0.03565 -0.01823 -0.00792 0.00388 AFIX 137 H37A 2 0.170248 0.494793 0.333632 11.00000 -1.50000 H37B 2 0.176555 0.513193 0.442256 11.00000 -1.50000 H37C 2 0.087170 0.444104 0.441403 11.00000 -1.50000 AFIX 0 C38 1 0.370309 0.381262 0.397408 11.00000 0.03683 0.04774 = 0.04001 -0.02173 0.00092 -0.02054 AFIX 137 H38A 2 0.423221 0.314651 0.423235 11.00000 -1.50000 H38B 2 0.377106 0.438162 0.425748 11.00000 -1.50000 H38C 2 0.387485 0.407048 0.319450 11.00000 -1.50000 AFIX 0 C39 1 0.233559 0.309119 0.556392 11.00000 0.05385 0.03821 = 0.02160 -0.00820 -0.00811 -0.01864 AFIX 137 H39A 2 0.287796 0.241683 0.575638 11.00000 -1.50000 H39B 2 0.157008 0.292850 0.585167 11.00000 -1.50000 H39C 2 0.245516 0.362852 0.586057 11.00000 -1.50000 AFIX 0 C40 1 0.216393 0.258571 0.107581 11.00000 0.02651 0.03004 = 0.02485 -0.00769 -0.00825 -0.00415 C41 1 0.324797 0.293557 0.034202 11.00000 0.02878 0.07178 = 0.02548 -0.01768 -0.00215 -0.00558 AFIX 137 H41A 2 0.386798 0.231712 0.045454 11.00000 -1.50000 H41B 2 0.341699 0.354640 0.050163 11.00000 -1.50000 H41C 2 0.315426 0.316758 -0.040076 11.00000 -1.50000 AFIX 0 C42 1 0.115859 0.351123 0.084948 11.00000 0.02815 0.05110 = 0.02427 -0.00192 -0.00925 -0.00123 AFIX 137 H42A 2 0.125906 0.414461 0.101980 11.00000 -1.50000 H42B 2 0.046386 0.325497 0.128891 11.00000 -1.50000 H42C 2 0.111229 0.372380 0.009552 11.00000 -1.50000 AFIX 0 C43 1 0.196290 0.162751 0.078403 11.00000 0.09357 0.05112 = 0.03819 -0.01374 -0.03118 -0.01927 AFIX 137 H43A 2 0.192416 0.186109 0.002679 11.00000 -1.50000 H43B 2 0.125353 0.139530 0.121133 11.00000 -1.50000 H43C 2 0.258258 0.101392 0.092756 11.00000 -1.50000 AFIX 0 HKLF 4 REM mo_20190406C_0m_a.res in P-1 REM R1 = 0.0297 for 8135 Fo > 4sig(Fo) and 0.0408 for all 9231 data REM 460 parameters refined using 0 restraints END WGHT 0.0211 3.2484 REM Highest difference peak 1.868, deepest hole -0.818, 1-sigma level 0.092 Q1 1 0.0445 0.6204 0.3283 11.00000 0.05 1.87 Q2 1 0.4636 0.3904 0.1547 11.00000 0.05 1.07 Q3 1 0.6157 0.3447 0.0460 11.00000 0.05 0.98 Q4 1 0.2389 0.3182 0.4127 11.00000 0.05 0.66 Q5 1 0.6411 -0.0166 0.2943 11.00000 0.05 0.63 Q6 1 0.2522 0.3162 0.4933 11.00000 0.05 0.51 Q7 1 0.3422 0.7769 0.2774 11.00000 0.05 0.49 Q8 1 0.4940 0.6665 0.2047 11.00000 0.05 0.47 Q9 1 0.5176 0.1563 0.3294 11.00000 0.05 0.46 Q10 1 0.3274 0.5800 0.1834 11.00000 0.05 0.45 Q11 1 0.2238 0.4057 0.4232 11.00000 0.05 0.45 Q12 1 0.2980 0.6197 0.1564 11.00000 0.05 0.45 Q13 1 0.7461 0.4014 0.3516 11.00000 0.05 0.42 Q14 1 0.0589 0.6373 0.3922 11.00000 0.05 0.42 Q15 1 0.1869 0.2202 0.0958 11.00000 0.05 0.42 Q16 1 0.7593 0.1218 0.2953 11.00000 0.05 0.42 Q17 1 0.3482 0.7423 0.0961 11.00000 0.05 0.41 Q18 1 0.8014 0.3599 0.3010 11.00000 0.05 0.41 Q19 1 0.7855 0.4379 0.2551 11.00000 0.05 0.40 Q20 1 0.8476 0.4039 0.3305 11.00000 0.05 0.40 ; _shelx_res_checksum 60430 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group La1 La 0.34866(2) 0.53928(2) 0.10902(2) 0.01584(6) Uani 1 1 d . . . . . C1 C 0.6380(2) 0.3911(2) 0.1256(2) 0.0169(5) Uani 1 1 d . . . . . O1 O 0.54899(15) 0.45609(14) 0.09691(14) 0.0198(4) Uani 1 1 d . . . . . O2 O 0.72436(15) 0.37424(15) 0.06005(14) 0.0204(4) Uani 1 1 d . . . . . C2 C 0.7232(2) 0.2597(2) 0.26245(19) 0.0171(5) Uani 1 1 d . . . . . O3 O 0.63013(14) 0.34232(14) 0.23001(14) 0.0175(4) Uani 1 1 d . . . . . C3 C 0.8059(2) 0.2912(2) 0.2950(2) 0.0184(5) Uani 1 1 d . . . . . O5 O 0.26719(16) 0.39993(15) 0.20766(15) 0.0229(4) Uani 1 1 d . . . . . C5 C 0.9055(2) 0.1059(2) 0.3164(2) 0.0256(6) Uani 1 1 d . . . . . H5 H 0.9709 0.0533 0.3308 0.031 Uiso 1 1 calc R U . . . O4 O 0.29541(16) 0.68788(15) 0.15938(16) 0.0236(4) Uani 1 1 d . . . . . C4 C 0.8982(2) 0.2104(2) 0.3208(2) 0.0217(5) Uani 1 1 d . . . . . H4 H 0.9571 0.2278 0.3419 0.026 Uiso 1 1 calc R U . . . C7 C 0.7229(2) 0.1531(2) 0.2644(2) 0.0206(5) Uani 1 1 d . . . . . C6 C 0.8186(2) 0.0773(2) 0.2913(2) 0.0248(6) Uani 1 1 d . . . . . H6 H 0.8238 0.0038 0.2923 0.030 Uiso 1 1 calc R U . . . C8 C 0.7947(2) 0.4046(2) 0.3094(2) 0.0197(5) Uani 1 1 d . . . . . C9 C 0.6888(2) 0.4215(2) 0.3934(2) 0.0240(6) Uani 1 1 d . . . . . H9A H 0.6229 0.4144 0.3708 0.036 Uiso 1 1 calc R U . . . H9B H 0.6788 0.4947 0.4011 0.036 Uiso 1 1 calc R U . . . H9C H 0.6973 0.3660 0.4619 0.036 Uiso 1 1 calc R U . . . C10 C 0.7886(2) 0.4979(2) 0.2044(2) 0.0253(6) Uani 1 1 d . . . . . H10A H 0.8497 0.4800 0.1484 0.038 Uiso 1 1 calc R U . . . H10B H 0.7962 0.5662 0.2139 0.038 Uiso 1 1 calc R U . . . H10C H 0.7162 0.5068 0.1840 0.038 Uiso 1 1 calc R U . . . C11 C 0.8964(2) 0.4117(2) 0.3500(2) 0.0249(6) Uani 1 1 d . . . . . H11A H 0.9649 0.4032 0.2970 0.037 Uiso 1 1 calc R U . . . H11B H 0.9034 0.3533 0.4170 0.037 Uiso 1 1 calc R U . . . H11C H 0.8858 0.4831 0.3618 0.037 Uiso 1 1 calc R U . . . C13 C 0.5494(3) 0.0800(4) 0.3631(3) 0.0604(13) Uani 1 1 d . . . . . H13A H 0.5206 0.1458 0.3862 0.091 Uiso 1 1 calc R U . . . H13B H 0.5943 0.0259 0.4135 0.091 Uiso 1 1 calc R U . . . H13C H 0.4863 0.0489 0.3608 0.091 Uiso 1 1 calc R U . . . C12 C 0.6225(2) 0.1098(2) 0.2531(2) 0.0244(6) Uani 1 1 d . . . . . C14 C 0.5501(4) 0.1870(3) 0.1739(4) 0.0591(13) Uani 1 1 d . . . . . H14A H 0.5980 0.2122 0.1041 0.089 Uiso 1 1 calc R U . . . H14B H 0.5108 0.2503 0.1986 0.089 Uiso 1 1 calc R U . . . H14C H 0.4950 0.1483 0.1679 0.089 Uiso 1 1 calc R U . . . C15 C 0.6640(3) 0.0069(3) 0.2162(4) 0.0451(9) Uani 1 1 d . . . . . H15A H 0.6007 -0.0143 0.2015 0.068 Uiso 1 1 calc R U . . . H15B H 0.6964 -0.0531 0.2722 0.068 Uiso 1 1 calc R U . . . H15C H 0.7214 0.0224 0.1513 0.068 Uiso 1 1 calc R U . . . C18 C 0.0563(2) 0.8219(2) 0.3132(2) 0.0242(6) Uani 1 1 d . . . . . H18 H -0.0230 0.8418 0.3198 0.029 Uiso 1 1 calc R U . . . C17 C 0.1169(2) 0.7802(2) 0.2307(2) 0.0221(5) Uani 1 1 d . . . . . C16 C 0.2346(2) 0.7457(2) 0.2264(2) 0.0194(5) Uani 1 1 d . . . . . C19 C 0.1068(3) 0.8355(2) 0.3857(2) 0.0258(6) Uani 1 1 d . . . . . H19 H 0.0625 0.8586 0.4446 0.031 Uiso 1 1 calc R U . . . C20 C 0.2224(2) 0.8153(2) 0.3721(2) 0.0261(6) Uani 1 1 d . . . . . H20 H 0.2574 0.8304 0.4189 0.031 Uiso 1 1 calc R U . . . C21 C 0.2894(2) 0.7732(2) 0.2915(2) 0.0215(5) Uani 1 1 d . . . . . C22 C 0.0593(2) 0.7774(2) 0.1440(2) 0.0247(6) Uani 1 1 d . . . . . C23 C 0.0537(3) 0.6602(3) 0.1507(3) 0.0314(7) Uani 1 1 d . . . . . H23A H 0.0140 0.6621 0.0962 0.047 Uiso 1 1 calc R U . . . H23B H 0.0134 0.6240 0.2213 0.047 Uiso 1 1 calc R U . . . H23C H 0.1301 0.6195 0.1388 0.047 Uiso 1 1 calc R U . . . C24 C 0.1206(3) 0.8373(3) 0.0331(2) 0.0331(7) Uani 1 1 d . . . . . H24A H 0.1980 0.7989 0.0203 0.050 Uiso 1 1 calc R U . . . H24B H 0.1216 0.9126 0.0299 0.050 Uiso 1 1 calc R U . . . H24C H 0.0813 0.8384 -0.0213 0.050 Uiso 1 1 calc R U . . . C25 C -0.0620(3) 0.8398(3) 0.1546(3) 0.0379(8) Uani 1 1 d . . . . . H25A H -0.0618 0.9147 0.1530 0.057 Uiso 1 1 calc R U . . . H25B H -0.1067 0.8024 0.2222 0.057 Uiso 1 1 calc R U . . . H25C H -0.0948 0.8419 0.0955 0.057 Uiso 1 1 calc R U . . . C26 C 0.4179(2) 0.7659(2) 0.2686(3) 0.0273(6) Uani 1 1 d . . . . . C27 C 0.4532(3) 0.8408(3) 0.1564(3) 0.0352(7) Uani 1 1 d . . . . . H27A H 0.4312 0.8167 0.1047 0.053 Uiso 1 1 calc R U . . . H27B H 0.5349 0.8375 0.1406 0.053 Uiso 1 1 calc R U . . . H27C H 0.4161 0.9163 0.1518 0.053 Uiso 1 1 calc R U . . . C28 C 0.4555(3) 0.8079(3) 0.3454(3) 0.0420(8) Uani 1 1 d . . . . . H28A H 0.5370 0.8060 0.3265 0.063 Uiso 1 1 calc R U . . . H28B H 0.4358 0.7610 0.4185 0.063 Uiso 1 1 calc R U . . . H28C H 0.4174 0.8833 0.3399 0.063 Uiso 1 1 calc R U . . . C29 C 0.4821(3) 0.6492(3) 0.2816(4) 0.0475(10) Uani 1 1 d . . . . . H29A H 0.4729 0.6230 0.2253 0.071 Uiso 1 1 calc R U . . . H29B H 0.4524 0.6011 0.3513 0.071 Uiso 1 1 calc R U . . . H29C H 0.5621 0.6485 0.2766 0.071 Uiso 1 1 calc R U . . . C30 C 0.2412(2) 0.3012(2) 0.2720(2) 0.0198(5) Uani 1 1 d . . . . . C31 C 0.2345(2) 0.2739(2) 0.3829(2) 0.0205(5) Uani 1 1 d . . . . . C32 C 0.2131(2) 0.1699(2) 0.4458(2) 0.0247(6) Uani 1 1 d . . . . . H32 H 0.2074 0.1505 0.5206 0.030 Uiso 1 1 calc R U . . . C33 C 0.1998(2) 0.0943(2) 0.4020(2) 0.0260(6) Uani 1 1 d . . . . . H33 H 0.1881 0.0228 0.4463 0.031 Uiso 1 1 calc R U . . . C34 C 0.2036(2) 0.1224(2) 0.2939(2) 0.0249(6) Uani 1 1 d . . . . . H34 H 0.1928 0.0702 0.2648 0.030 Uiso 1 1 calc R U . . . C35 C 0.2230(2) 0.2262(2) 0.2261(2) 0.0219(5) Uani 1 1 d . . . . . C36 C 0.2498(2) 0.3561(2) 0.4347(2) 0.0231(6) Uani 1 1 d . . . . . C37 C 0.1631(3) 0.4616(3) 0.4108(3) 0.0389(8) Uani 1 1 d . . . . . H37A H 0.1702 0.4948 0.3336 0.058 Uiso 1 1 calc R U . . . H37B H 0.1766 0.5132 0.4423 0.058 Uiso 1 1 calc R U . . . H37C H 0.0872 0.4441 0.4414 0.058 Uiso 1 1 calc R U . . . C38 C 0.3703(3) 0.3813(3) 0.3974(3) 0.0384(8) Uani 1 1 d . . . . . H38A H 0.4232 0.3147 0.4232 0.058 Uiso 1 1 calc R U . . . H38B H 0.3771 0.4382 0.4257 0.058 Uiso 1 1 calc R U . . . H38C H 0.3875 0.4070 0.3195 0.058 Uiso 1 1 calc R U . . . C39 C 0.2336(3) 0.3091(3) 0.5564(2) 0.0359(7) Uani 1 1 d . . . . . H39A H 0.2878 0.2417 0.5756 0.054 Uiso 1 1 calc R U . . . H39B H 0.1570 0.2929 0.5852 0.054 Uiso 1 1 calc R U . . . H39C H 0.2455 0.3629 0.5861 0.054 Uiso 1 1 calc R U . . . C40 C 0.2164(2) 0.2586(2) 0.1076(2) 0.0267(6) Uani 1 1 d . . . . . C41 C 0.3248(3) 0.2936(3) 0.0342(3) 0.0422(8) Uani 1 1 d . . . . . H41A H 0.3868 0.2317 0.0455 0.063 Uiso 1 1 calc R U . . . H41B H 0.3417 0.3546 0.0502 0.063 Uiso 1 1 calc R U . . . H41C H 0.3154 0.3168 -0.0401 0.063 Uiso 1 1 calc R U . . . C42 C 0.1159(3) 0.3511(3) 0.0849(3) 0.0371(8) Uani 1 1 d . . . . . H42A H 0.1259 0.4145 0.1020 0.056 Uiso 1 1 calc R U . . . H42B H 0.0464 0.3255 0.1289 0.056 Uiso 1 1 calc R U . . . H42C H 0.1112 0.3724 0.0096 0.056 Uiso 1 1 calc R U . . . C43 C 0.1963(4) 0.1628(3) 0.0784(3) 0.0560(11) Uani 1 1 d . . . . . H43A H 0.1924 0.1861 0.0027 0.084 Uiso 1 1 calc R U . . . H43B H 0.1254 0.1395 0.1211 0.084 Uiso 1 1 calc R U . . . H43C H 0.2583 0.1014 0.0928 0.084 Uiso 1 1 calc R U . . . 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 0.01481(8) 0.01614(8) 0.01631(8) -0.00510(6) -0.00358(5) -0.00102(5) C1 0.0169(12) 0.0161(11) 0.0186(12) -0.0050(9) -0.0058(10) -0.0021(9) O1 0.0178(9) 0.0202(9) 0.0209(9) -0.0044(7) -0.0078(7) -0.0001(7) O2 0.0157(9) 0.0240(9) 0.0193(9) -0.0062(7) -0.0036(7) 0.0005(7) C2 0.0139(11) 0.0191(12) 0.0145(11) -0.0027(9) -0.0034(9) 0.0015(9) O3 0.0142(8) 0.0185(8) 0.0172(9) -0.0035(7) -0.0039(7) 0.0003(7) C3 0.0193(13) 0.0188(12) 0.0147(12) -0.0025(9) -0.0017(10) -0.0039(10) O5 0.0254(10) 0.0199(9) 0.0212(9) -0.0025(7) -0.0023(8) -0.0071(8) C5 0.0200(13) 0.0219(13) 0.0299(15) -0.0013(11) -0.0104(11) 0.0026(10) O4 0.0197(9) 0.0215(9) 0.0329(11) -0.0153(8) -0.0017(8) -0.0023(7) C4 0.0184(13) 0.0243(13) 0.0217(13) -0.0042(10) -0.0073(10) -0.0025(10) C7 0.0184(13) 0.0211(12) 0.0195(13) -0.0026(10) -0.0043(10) -0.0025(10) C6 0.0253(14) 0.0162(12) 0.0301(15) -0.0042(11) -0.0069(12) -0.0005(10) C8 0.0191(13) 0.0206(12) 0.0201(13) -0.0056(10) -0.0062(10) -0.0023(10) C9 0.0211(13) 0.0285(14) 0.0232(14) -0.0101(11) -0.0036(11) -0.0029(11) C10 0.0281(15) 0.0217(13) 0.0258(14) -0.0032(11) -0.0096(11) -0.0047(11) C11 0.0218(14) 0.0272(14) 0.0297(15) -0.0107(12) -0.0088(11) -0.0043(11) C13 0.043(2) 0.100(4) 0.053(2) -0.039(2) 0.0183(19) -0.046(2) C12 0.0208(13) 0.0197(13) 0.0329(15) -0.0056(11) -0.0080(11) -0.0041(10) C14 0.062(3) 0.0315(18) 0.097(3) 0.002(2) -0.056(3) -0.0200(18) C15 0.0316(18) 0.0406(19) 0.075(3) -0.0297(19) -0.0143(17) -0.0052(15) C18 0.0185(13) 0.0247(14) 0.0249(14) -0.0069(11) -0.0023(11) 0.0019(10) C17 0.0219(13) 0.0188(12) 0.0245(14) -0.0050(10) -0.0075(11) -0.0002(10) C16 0.0210(13) 0.0152(11) 0.0206(13) -0.0055(10) -0.0022(10) -0.0018(10) C19 0.0300(15) 0.0238(13) 0.0203(13) -0.0088(11) -0.0038(11) 0.0039(11) C20 0.0308(15) 0.0211(13) 0.0283(15) -0.0082(11) -0.0108(12) -0.0012(11) C21 0.0218(13) 0.0142(11) 0.0284(14) -0.0048(10) -0.0088(11) -0.0011(10) C22 0.0232(14) 0.0277(14) 0.0221(13) -0.0072(11) -0.0078(11) 0.0015(11) C23 0.0307(16) 0.0344(16) 0.0335(16) -0.0096(13) -0.0111(13) -0.0092(13) C24 0.0434(19) 0.0322(16) 0.0198(14) -0.0037(12) -0.0076(13) -0.0034(14) C25 0.0271(16) 0.053(2) 0.0345(17) -0.0153(15) -0.0147(13) 0.0052(14) C26 0.0225(14) 0.0221(13) 0.0397(17) -0.0089(12) -0.0089(12) -0.0055(11) C27 0.0271(16) 0.0413(18) 0.0385(18) -0.0121(14) -0.0009(13) -0.0133(14) C28 0.0371(19) 0.050(2) 0.046(2) -0.0110(16) -0.0156(16) -0.0170(16) C29 0.0232(16) 0.0306(17) 0.089(3) -0.0166(18) -0.0172(18) 0.0012(13) C30 0.0146(12) 0.0196(12) 0.0213(13) -0.0031(10) -0.0022(10) -0.0016(9) C31 0.0162(12) 0.0233(13) 0.0217(13) -0.0064(10) -0.0020(10) -0.0051(10) C32 0.0255(14) 0.0264(14) 0.0196(13) -0.0034(11) -0.0042(11) -0.0046(11) C33 0.0287(15) 0.0175(13) 0.0304(15) -0.0021(11) -0.0073(12) -0.0072(11) C34 0.0241(14) 0.0237(13) 0.0303(15) -0.0102(11) -0.0093(12) -0.0026(11) C35 0.0173(12) 0.0252(13) 0.0227(13) -0.0069(11) -0.0054(10) -0.0012(10) C36 0.0266(14) 0.0199(13) 0.0232(14) -0.0054(10) -0.0036(11) -0.0071(11) C37 0.044(2) 0.0373(18) 0.0357(18) -0.0182(15) -0.0079(15) 0.0039(15) C38 0.0368(18) 0.048(2) 0.0400(19) -0.0217(16) 0.0009(15) -0.0205(15) C39 0.054(2) 0.0382(17) 0.0216(15) -0.0082(13) -0.0081(14) -0.0186(15) C40 0.0265(15) 0.0300(15) 0.0248(14) -0.0077(12) -0.0082(12) -0.0042(12) C41 0.0288(17) 0.072(3) 0.0255(16) -0.0177(16) -0.0021(13) -0.0056(16) C42 0.0282(16) 0.051(2) 0.0243(15) -0.0019(14) -0.0093(13) -0.0012(14) C43 0.094(3) 0.051(2) 0.038(2) -0.0137(17) -0.031(2) -0.019(2) 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' La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 O5 La1 O4 116.32(7) . . ? O5 La1 O1 101.62(7) . . ? O4 La1 O1 117.44(7) . . ? O5 La1 O2 110.47(7) . 2_665 ? O4 La1 O2 94.06(7) . 2_665 ? O1 La1 O2 117.63(6) . 2_665 ? O5 La1 O1 117.96(6) . 2_665 ? O4 La1 O1 122.33(6) . 2_665 ? O1 La1 O1 68.32(6) . 2_665 ? O2 La1 O1 49.55(6) 2_665 2_665 ? O5 La1 C1 119.02(7) . 2_665 ? O4 La1 C1 107.15(7) . 2_665 ? O1 La1 C1 93.44(6) . 2_665 ? O2 La1 C1 24.19(6) 2_665 2_665 ? O1 La1 C1 25.57(6) 2_665 2_665 ? O2 C1 O1 122.0(2) . . ? O2 C1 O3 122.7(2) . . ? O1 C1 O3 115.3(2) . . ? O2 C1 La1 55.24(13) . 2_665 ? O1 C1 La1 67.56(13) . 2_665 ? O3 C1 La1 169.58(17) . 2_665 ? C1 O1 La1 158.41(17) . . ? C1 O1 La1 86.87(14) . 2_665 ? La1 O1 La1 111.68(6) . 2_665 ? C1 O2 La1 100.57(15) . 2_665 ? C7 C2 C3 124.6(2) . . ? C7 C2 O3 117.9(2) . . ? C3 C2 O3 117.4(2) . . ? C1 O3 C2 116.12(19) . . ? C4 C3 C2 116.0(2) . . ? C4 C3 C8 120.3(2) . . ? C2 C3 C8 123.6(2) . . ? C30 O5 La1 166.56(17) . . ? C6 C5 C4 120.4(3) . . ? C6 C5 H5 119.8 . . ? C4 C5 H5 119.8 . . ? C16 O4 La1 153.08(17) . . ? C5 C4 C3 121.2(3) . . ? C5 C4 H4 119.4 . . ? C3 C4 H4 119.4 . . ? C2 C7 C6 115.3(2) . . ? C2 C7 C12 126.1(2) . . ? C6 C7 C12 118.2(2) . . ? C5 C6 C7 122.1(3) . . ? C5 C6 H6 118.9 . . ? C7 C6 H6 118.9 . . ? C11 C8 C10 106.9(2) . . ? C11 C8 C9 107.8(2) . . ? C10 C8 C9 110.4(2) . . ? C11 C8 C3 110.9(2) . . ? C10 C8 C3 112.2(2) . . ? C9 C8 C3 108.6(2) . . ? C8 C9 H9A 109.5 . . ? C8 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? C8 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C8 C10 H10A 109.5 . . ? C8 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? C8 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C8 C11 H11A 109.5 . . ? C8 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? C8 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? C12 C13 H13A 109.5 . . ? C12 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? C12 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? C13 C12 C14 109.1(3) . . ? C13 C12 C15 109.1(3) . . ? C14 C12 C15 104.7(3) . . ? C13 C12 C7 106.4(3) . . ? C14 C12 C7 116.8(2) . . ? C15 C12 C7 110.6(2) . . ? C12 C14 H14A 109.5 . . ? C12 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C12 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C12 C15 H15A 109.5 . . ? C12 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? C12 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C19 C18 C17 122.4(3) . . ? C19 C18 H18 118.8 . . ? C17 C18 H18 118.8 . . ? C18 C17 C16 117.5(3) . . ? C18 C17 C22 121.0(2) . . ? C16 C17 C22 121.5(2) . . ? O4 C16 C17 120.3(2) . . ? O4 C16 C21 119.7(2) . . ? C17 C16 C21 120.0(2) . . ? C18 C19 C20 119.3(3) . . ? C18 C19 H19 120.4 . . ? C20 C19 H19 120.4 . . ? C19 C20 C21 121.7(3) . . ? C19 C20 H20 119.1 . . ? C21 C20 H20 119.1 . . ? C20 C21 C16 117.9(2) . . ? C20 C21 C26 120.5(3) . . ? C16 C21 C26 121.4(2) . . ? C23 C22 C25 107.2(3) . . ? C23 C22 C24 110.7(2) . . ? C25 C22 C24 105.7(2) . . ? C23 C22 C17 112.0(2) . . ? C25 C22 C17 111.0(2) . . ? C24 C22 C17 109.9(2) . . ? C22 C23 H23A 109.5 . . ? C22 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? C22 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? C22 C24 H24A 109.5 . . ? C22 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? C22 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C22 C25 H25A 109.5 . . ? C22 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? C22 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? C27 C26 C29 110.9(3) . . ? C27 C26 C21 108.4(2) . . ? C29 C26 C21 113.5(2) . . ? C27 C26 C28 106.8(3) . . ? C29 C26 C28 105.7(3) . . ? C21 C26 C28 111.3(3) . . ? C26 C27 H27A 109.5 . . ? C26 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? C26 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C26 C28 H28A 109.5 . . ? C26 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C26 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C26 C29 H29A 109.5 . . ? C26 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? C26 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? O5 C30 C31 119.7(2) . . ? O5 C30 C35 119.2(2) . . ? C31 C30 C35 121.1(2) . . ? C32 C31 C30 118.1(2) . . ? C32 C31 C36 120.1(2) . . ? C30 C31 C36 121.8(2) . . ? C33 C32 C31 121.6(3) . . ? C33 C32 H32 119.2 . . ? C31 C32 H32 119.2 . . ? C34 C33 C32 120.0(3) . . ? C34 C33 H33 120.0 . . ? C32 C33 H33 120.0 . . ? C33 C34 C35 121.4(3) . . ? C33 C34 H34 119.3 . . ? C35 C34 H34 119.3 . . ? C34 C35 C30 117.7(2) . . ? C34 C35 C40 120.1(2) . . ? C30 C35 C40 122.0(2) . . ? C39 C36 C38 105.7(3) . . ? C39 C36 C37 106.4(3) . . ? C38 C36 C37 111.1(3) . . ? C39 C36 C31 111.9(2) . . ? C38 C36 C31 110.2(2) . . ? C37 C36 C31 111.2(2) . . ? C36 C37 H37A 109.5 . . ? C36 C37 H37B 109.5 . . ? H37A C37 H37B 109.5 . . ? C36 C37 H37C 109.5 . . ? H37A C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? C36 C38 H38A 109.5 . . ? C36 C38 H38B 109.5 . . ? H38A C38 H38B 109.5 . . ? C36 C38 H38C 109.5 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? C36 C39 H39A 109.5 . . ? C36 C39 H39B 109.5 . . ? H39A C39 H39B 109.5 . . ? C36 C39 H39C 109.5 . . ? H39A C39 H39C 109.5 . . ? H39B C39 H39C 109.5 . . ? C41 C40 C43 106.3(3) . . ? C41 C40 C42 110.5(3) . . ? C43 C40 C42 106.9(3) . . ? C41 C40 C35 112.4(2) . . ? C43 C40 C35 111.6(3) . . ? C42 C40 C35 109.0(2) . . ? C40 C41 H41A 109.5 . . ? C40 C41 H41B 109.5 . . ? H41A C41 H41B 109.5 . . ? C40 C41 H41C 109.5 . . ? H41A C41 H41C 109.5 . . ? H41B C41 H41C 109.5 . . ? C40 C42 H42A 109.5 . . ? C40 C42 H42B 109.5 . . ? H42A C42 H42B 109.5 . . ? C40 C42 H42C 109.5 . . ? H42A C42 H42C 109.5 . . ? H42B C42 H42C 109.5 . . ? C40 C43 H43A 109.5 . . ? C40 C43 H43B 109.5 . . ? H43A C43 H43B 109.5 . . ? C40 C43 H43C 109.5 . . ? H43A C43 H43C 109.5 . . ? H43B C43 H43C 109.5 . . ? 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 O5 2.1706(18) . ? La1 O4 2.1926(18) . ? La1 O1 2.4662(18) . ? La1 O2 2.4889(18) 2_665 ? La1 O1 2.7567(18) 2_665 ? La1 C1 2.978(3) 2_665 ? C1 O2 1.242(3) . ? C1 O1 1.287(3) . ? C1 O3 1.333(3) . ? C1 La1 2.978(3) 2_665 ? O1 La1 2.7567(18) 2_665 ? O2 La1 2.4889(18) 2_665 ? C2 C7 1.396(4) . ? C2 C3 1.410(4) . ? C2 O3 1.434(3) . ? C3 C4 1.396(4) . ? C3 C8 1.541(4) . ? O5 C30 1.357(3) . ? C5 C6 1.378(4) . ? C5 C4 1.378(4) . ? C5 H5 0.9500 . ? O4 C16 1.355(3) . ? C4 H4 0.9500 . ? C7 C6 1.400(4) . ? C7 C12 1.552(4) . ? C6 H6 0.9500 . ? C8 C11 1.537(4) . ? C8 C10 1.539(4) . ? C8 C9 1.540(4) . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C10 H10C 0.9800 . ? C11 H11A 0.9800 . ? C11 H11B 0.9800 . ? C11 H11C 0.9800 . ? C13 C12 1.518(5) . ? C13 H13A 0.9800 . ? C13 H13B 0.9800 . ? C13 H13C 0.9800 . ? C12 C14 1.523(5) . ? C12 C15 1.535(4) . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 0.9800 . ? C18 C19 1.374(4) . ? C18 C17 1.390(4) . ? C18 H18 0.9500 . ? C17 C16 1.421(4) . ? C17 C22 1.542(4) . ? C16 C21 1.422(4) . ? C19 C20 1.378(4) . ? C19 H19 0.9500 . ? C20 C21 1.392(4) . ? C20 H20 0.9500 . ? C21 C26 1.540(4) . ? C22 C23 1.532(4) . ? C22 C25 1.537(4) . ? C22 C24 1.541(4) . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 0.9800 . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C24 H24C 0.9800 . ? C25 H25A 0.9800 . ? C25 H25B 0.9800 . ? C25 H25C 0.9800 . ? C26 C27 1.529(4) . ? C26 C29 1.529(4) . ? C26 C28 1.541(4) . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? C27 H27C 0.9800 . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? C29 H29A 0.9800 . ? C29 H29B 0.9800 . ? C29 H29C 0.9800 . ? C30 C31 1.412(4) . ? C30 C35 1.419(4) . ? C31 C32 1.391(4) . ? C31 C36 1.546(4) . ? C32 C33 1.381(4) . ? C32 H32 0.9500 . ? C33 C34 1.380(4) . ? C33 H33 0.9500 . ? C34 C35 1.400(4) . ? C34 H34 0.9500 . ? C35 C40 1.540(4) . ? C36 C39 1.535(4) . ? C36 C38 1.536(4) . ? C36 C37 1.537(4) . ? C37 H37A 0.9800 . ? C37 H37B 0.9800 . ? C37 H37C 0.9800 . ? C38 H38A 0.9800 . ? C38 H38B 0.9800 . ? C38 H38C 0.9800 . ? C39 H39A 0.9800 . ? C39 H39B 0.9800 . ? C39 H39C 0.9800 . ? C40 C41 1.528(4) . ? C40 C43 1.534(5) . ? C40 C42 1.538(4) . ? C41 H41A 0.9800 . ? C41 H41B 0.9800 . ? C41 H41C 0.9800 . ? C42 H42A 0.9800 . ? C42 H42B 0.9800 . ? C42 H42C 0.9800 . ? C43 H43A 0.9800 . ? C43 H43B 0.9800 . ? C43 H43C 0.9800 . ?