#------------------------------------------------------------------------------ #$Date: 2010-09-26 14:00:33 +0300 (Sun, 26 Sep 2010) $ #$Revision: 1526 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/4310120.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_4310120 loop_ _publ_author_name 'Fanny Bonnet' 'Andrew R. Cowley' 'Philip Mountford' _publ_contact_author ; Dr P. Mountford Chemistry Reaearch Laboratory Mansfield Road Oxford OX1 3TA UK ; _publ_contact_author_email Philip.Mountford@chem.ox.ac.uk _publ_contact_author_phone '+44 1865 285140' _publ_section_title ; Lanthanide Borohydride Complexes Supported by Diaminobis(phenoxide) Ligands for the Polymerization of \e-Caprolactone and l- and rac-Lactide ; _journal_name_full 'Inorganic Chemistry' _journal_page_first 9046 _journal_page_last 9055 _journal_volume 44 _journal_year 2005 _chemical_compound_source ; ? ; _chemical_formula_moiety ' C82 H110 Cl2 La2 N6 O4, 3(C6 H6) ' _chemical_formula_sum 'C100 H128 Cl2 La2 N6 O4' _chemical_formula_weight 1826.87 _chemical_name_systematic ; ? ; _space_group_IT_number 2 _symmetry_cell_setting Triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _audit_creation_date 31-07-05 _audit_creation_method CRYSTALS _cell_angle_alpha 105.7622(3) _cell_angle_beta 106.5123(4) _cell_angle_gamma 90.6879(3) _cell_formula_units_Z 2 _cell_length_a 14.4266(2) _cell_length_b 17.2972(2) _cell_length_c 22.1531(2) _cell_measurement_reflns_used 20554 _cell_measurement_temperature 150 _cell_measurement_theta_max 28 _cell_measurement_theta_min 5 _cell_volume 5076.90(10) _computing_cell_refinement ; KappaCCD software 'DENZO' (Otwinowski & Minor, 1996) ; _computing_data_collection ; KappaCCD software 'Collect' (Nonius, 2000) ; _computing_data_reduction ; KappaCCD software 'DENZO' (Otwinowski & Minor, 1996) ; _computing_publication_material ; CRYSTALS (Watkin et al, 2001) ; _computing_structure_refinement ; CRYSTALS (Watkin et al, 2001) ; _computing_structure_solution 'SIR92 (Giacovazzo et al, 1992)' _diffrn_ambient_temperature 150 _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measurement_device_type ; Nonius KappaCCD ; _diffrn_measurement_method \w _diffrn_radiation_monochromator graphite _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.091 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_number 84399 _diffrn_reflns_theta_full 27.457 _diffrn_reflns_theta_max 27.457 _diffrn_reflns_theta_min 5.148 _diffrn_standards_decay_% 0.00 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.931 _exptl_absorpt_correction_T_max 0.89 _exptl_absorpt_correction_T_min 0.88 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; Denzo/Scalepack (Otwinowski & Minor, 1996) ; _exptl_crystal_colour ' colourless ' _exptl_crystal_density_diffrn 1.195 _exptl_crystal_description ' block ' _exptl_crystal_F_000 1900 _exptl_crystal_size_max 0.14 _exptl_crystal_size_mid 0.14 _exptl_crystal_size_min 0.12 _exptl_crystal_thermal_history ; The material was crystallised at ambient temperature. A suitable crystal was cooled rapidly to 150K for single-crystal X-ray diffraction analysis. ; _refine_diff_density_max 1.44 _refine_diff_density_min -1.23 _refine_ls_extinction_method None _refine_ls_goodness_of_fit_ref 0.9678 _refine_ls_hydrogen_treatment noref _refine_ls_matrix_type full _refine_ls_number_parameters 990 _refine_ls_number_reflns 17140 _refine_ls_number_restraints 340 _refine_ls_R_factor_all 0.0980 _refine_ls_R_factor_gt 0.0743 _refine_ls_shift/su_max 0.039504 _refine_ls_structure_factor_coef F _refine_ls_weighting_details ; Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax Method = Robust Weighting (Prince, 1982) W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ A~i~ are: 7.44 0.524 5.80 1.38 ; _refine_ls_weighting_scheme calc _refine_ls_wR_factor_all 0.0891 _refine_ls_wR_factor_gt 0.0762 _refine_ls_wR_factor_ref 0.0762 _reflns_limit_h_max 17 _reflns_limit_h_min -18 _reflns_limit_k_max 21 _reflns_limit_k_min -22 _reflns_limit_l_max 28 _reflns_limit_l_min 0 _reflns_number_gt 17140 _reflns_number_total 22982 _reflns_threshold_expression I>3.00u(I) _[local]_cod_data_source_file ic051316gsi20050930_121147.cif _[local]_cod_data_source_block COMPOUND_4-La _[local]_cod_cif_authors_sg_H-M 'P -1 ' _[local]_cod_chemical_formula_sum_orig ' C100 H128 Cl2 La2 N6 O4 ' _cod_original_cell_volume 5076.90(7) _cod_database_code 4310120 #BEGIN Tags that were not found in dictionaries: _contact_author_fax '+44 1865 285141' #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_adp_type _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_refinement_disorder_assembly _atom_site_refinement_disorder_group La1 La -0.10054(2) 0.102445(19) 0.187396(14) 0.0301 1.0000 Uani . . . . . La2 La 0.12346(2) 0.288070(17) 0.357762(14) 0.0259 1.0000 Uani . . . . . Cl1 Cl 0.09977(11) 0.16863(9) 0.23003(7) 0.0404 1.0000 Uani . . . . . Cl2 Cl -0.08246(10) 0.24938(9) 0.29560(7) 0.0360 1.0000 Uani . . . . . O1 O -0.0586(3) -0.0194(2) 0.2021(2) 0.0381 1.0000 Uani D U . . . O2 O -0.2190(4) 0.1685(3) 0.1364(2) 0.0513 1.0000 Uani D U . . . O3 O 0.2076(3) 0.3783(2) 0.32966(19) 0.0364 1.0000 Uani . . . . . O4 O 0.1147(3) 0.2351(2) 0.43902(18) 0.0310 1.0000 Uani . . . . . N1 N -0.0703(5) 0.0852(4) 0.0711(3) 0.0476 1.0000 Uani . . . . . N2 N -0.2185(5) -0.0143(3) 0.0824(2) 0.0440 1.0000 Uani . . . . . N3 N -0.2280(4) 0.0727(3) 0.2498(3) 0.0431 1.0000 Uani . . . . . N4 N 0.0568(4) 0.4277(3) 0.4055(3) 0.0387 1.0000 Uani . . . . . N5 N 0.2388(4) 0.3872(3) 0.4750(2) 0.0301 1.0000 Uani . . . . . N6 N 0.2835(4) 0.2083(3) 0.3666(3) 0.0393 1.0000 Uani . . . . . C1 C -0.0524(8) -0.0993(6) 0.1733(6) 0.0349(14) 0.524(11) Uiso D U P 1 1 C2 C 0.0266(8) -0.1450(6) 0.1928(5) 0.0358(15) 0.524(11) Uiso D U P 1 1 C3 C 0.0234(9) -0.2257(6) 0.1554(5) 0.0361(17) 0.524(11) Uiso D U P 1 1 C4 C -0.0564(9) -0.2623(6) 0.1012(5) 0.0387(16) 0.524(11) Uiso D U P 1 1 C5 C -0.1349(9) -0.2185(6) 0.0853(6) 0.0373(16) 0.524(11) Uiso D U P 1 1 C6 C -0.1356(8) -0.1360(7) 0.1199(7) 0.0380(14) 0.524(11) Uiso D U P 1 1 C7 C 0.1169(8) -0.1071(6) 0.2520(5) 0.0407(17) 0.524(11) Uiso D U P 1 1 C8 C 0.1882(11) -0.1693(8) 0.2657(7) 0.043(2) 0.524(11) Uiso D U P 1 1 C9 C 0.1711(11) -0.0406(9) 0.2370(8) 0.043(2) 0.524(11) Uiso D U P 1 1 C10 C 0.0864(11) -0.0717(8) 0.3139(6) 0.042(2) 0.524(11) Uiso D U P 1 1 C11 C -0.0573(8) -0.3512(6) 0.0603(5) 0.0474(18) 0.524(11) Uiso D U P 1 1 C12 C -0.1381(11) -0.3695(9) -0.0078(7) 0.051(2) 0.524(11) Uiso D U P 1 1 C13 C -0.0821(11) -0.4082(8) 0.0968(7) 0.051(2) 0.524(11) Uiso D U P 1 1 C14 C 0.0445(9) -0.3643(9) 0.0518(7) 0.051(2) 0.524(11) Uiso D U P 1 1 C101 C -0.0755(8) -0.0980(6) 0.1691(6) 0.0322(14) 0.476(11) Uiso D U P 1 2 C102 C -0.0039(8) -0.1483(6) 0.1862(6) 0.0330(15) 0.476(11) Uiso D U P 1 2 C103 C -0.0170(9) -0.2288(6) 0.1498(6) 0.0324(17) 0.476(11) Uiso D U P 1 2 C104 C -0.0989(9) -0.2622(6) 0.0963(6) 0.0373(17) 0.476(11) Uiso D U P 1 2 C105 C -0.1717(9) -0.2122(7) 0.0813(6) 0.0347(17) 0.476(11) Uiso D U P 1 2 C106 C -0.1586(8) -0.1326(7) 0.1174(7) 0.0357(14) 0.476(11) Uiso D U P 1 2 C107 C 0.0864(9) -0.1163(7) 0.2472(5) 0.0364(17) 0.476(11) Uiso D U P 1 2 C108 C 0.0537(11) -0.0810(8) 0.3088(6) 0.037(2) 0.476(11) Uiso D U P 1 2 C109 C 0.1479(11) -0.0506(9) 0.2380(8) 0.039(2) 0.476(11) Uiso D U P 1 2 C110 C 0.1512(11) -0.1834(8) 0.2601(7) 0.039(2) 0.476(11) Uiso D U P 1 2 C111 C -0.1105(9) -0.3533(7) 0.0566(6) 0.0472(19) 0.476(11) Uiso D U P 1 2 C112 C -0.0357(12) -0.4019(9) 0.0912(7) 0.050(2) 0.476(11) Uiso D U P 1 2 C113 C -0.0988(12) -0.3607(10) -0.0118(7) 0.049(2) 0.476(11) Uiso D U P 1 2 C114 C -0.2131(11) -0.3885(10) 0.0504(8) 0.054(2) 0.476(11) Uiso D U P 1 2 C15 C -0.2699(9) 0.1553(6) 0.0709(5) 0.0390(15) 0.522(11) Uiso D U P 2 1 C16 C -0.2816(9) 0.2184(7) 0.0411(5) 0.0414(16) 0.522(11) Uiso D U P 2 1 C17 C -0.3382(9) 0.2020(7) -0.0243(6) 0.0387(17) 0.522(11) Uiso D U P 2 1 C18 C -0.3836(9) 0.1255(7) -0.0620(5) 0.0395(17) 0.522(11) Uiso D U P 2 1 C19 C -0.3716(9) 0.0633(7) -0.0337(5) 0.0368(17) 0.522(11) Uiso D U P 2 1 C20 C -0.3145(9) 0.0786(6) 0.0319(5) 0.0367(15) 0.522(11) Uiso D U P 2 1 C21 C -0.2340(8) 0.3056(7) 0.0807(6) 0.0471(18) 0.522(11) Uiso D U P 2 1 C22 C -0.2669(11) 0.3353(9) 0.1426(8) 0.050(2) 0.522(11) Uiso D U P 2 1 C23 C -0.1235(9) 0.3047(9) 0.0980(8) 0.049(2) 0.522(11) Uiso D U P 2 1 C24 C -0.2622(11) 0.3670(9) 0.0411(8) 0.052(2) 0.522(11) Uiso D U P 2 1 C25 C -0.4438(8) 0.1125(7) -0.1344(6) 0.0480(19) 0.522(11) Uiso D U P 2 1 C26 C -0.5244(10) 0.1682(10) -0.1387(8) 0.054(2) 0.522(11) Uiso D U P 2 1 C27 C -0.3766(12) 0.1294(11) -0.1709(8) 0.061(4) 0.522(11) Uiso D . P 2 1 C28 C -0.4897(10) 0.0244(8) -0.1657(7) 0.051(2) 0.522(11) Uiso D U P 2 1 C115 C -0.2842(9) 0.1707(7) 0.0817(5) 0.0386(15) 0.478(11) Uiso D U P 2 2 C116 C -0.2942(10) 0.2397(7) 0.0589(6) 0.0414(17) 0.478(11) Uiso D U P 2 2 C117 C -0.3469(11) 0.2328(8) -0.0054(6) 0.0441(19) 0.478(11) Uiso D U P 2 2 C118 C -0.3912(10) 0.1582(8) -0.0494(6) 0.0444(18) 0.478(11) Uiso D U P 2 2 C119 C -0.3844(11) 0.0901(8) -0.0265(6) 0.0432(18) 0.478(11) Uiso D U P 2 2 C120 C -0.3283(11) 0.0954(7) 0.0391(6) 0.0413(16) 0.478(11) Uiso D U P 2 2 C121 C -0.2485(9) 0.3243(7) 0.1058(7) 0.043(2) 0.478(11) Uiso D U P 2 2 C122 C -0.2869(14) 0.3416(11) 0.1657(10) 0.061(5) 0.478(11) Uiso D . P 2 2 C123 C -0.1377(13) 0.3274(10) 0.1256(9) 0.052(4) 0.478(11) Uiso D . P 2 2 C124 C -0.2795(15) 0.3910(13) 0.0694(11) 0.069(5) 0.478(11) Uiso D . P 2 2 C125 C -0.4497(10) 0.1537(9) -0.1217(6) 0.047(2) 0.478(11) Uiso D U P 2 2 C126 C -0.5298(16) 0.2124(14) -0.1203(10) 0.072(5) 0.478(11) Uiso D . P 2 2 C127 C -0.3807(15) 0.1803(14) -0.1561(10) 0.073(5) 0.478(11) Uiso D . P 2 2 C128 C -0.4984(14) 0.0704(13) -0.1608(9) 0.063(5) 0.478(11) Uiso D . P 2 2 C29 C -0.2337(5) -0.0871(4) 0.1033(3) 0.0393 1.0000 Uani D U . . . C30 C -0.3161(5) 0.0174(4) 0.0643(3) 0.0464 1.0000 Uani D U . . . C31 C -0.1819(6) -0.0376(4) 0.0244(3) 0.0482 1.0000 Uani . . . . . C32 C -0.1267(6) 0.0322(5) 0.0164(3) 0.0504 1.0000 Uani . . . . . C33 C -0.1284(8) 0.0370(6) -0.0467(4) 0.0731 1.0000 Uani . . . . . C34 C -0.0727(8) 0.0967(7) -0.0517(4) 0.0786 1.0000 Uani . . . . . C35 C -0.0145(8) 0.1526(6) 0.0041(5) 0.0726 1.0000 Uani . . . . . C36 C -0.0132(6) 0.1441(5) 0.0649(4) 0.0581 1.0000 Uani . . . . . C37 C -0.2904(6) 0.1273(5) 0.2626(4) 0.0556 1.0000 Uani . . . . . C38 C -0.3418(6) 0.1282(6) 0.3062(5) 0.0662 1.0000 Uani . . . . . C39 C -0.3313(6) 0.0666(7) 0.3367(4) 0.0720 1.0000 Uani . . . . . C40 C -0.2701(6) 0.0084(6) 0.3225(4) 0.0574 1.0000 Uani . . . . . C41 C -0.2199(5) 0.0131(4) 0.2791(3) 0.0427 1.0000 Uani . . . . . C42 C 0.2464(4) 0.4545(4) 0.3552(3) 0.0330 1.0000 Uani . . . . . C43 C 0.2343(5) 0.5114(4) 0.3177(3) 0.0405 1.0000 Uani . . . . . C44 C 0.2755(5) 0.5902(4) 0.3500(3) 0.0422 1.0000 Uani . . . . . C45 C 0.3268(5) 0.6178(4) 0.4161(3) 0.0385 1.0000 Uani D . . . . C46 C 0.3409(4) 0.5618(4) 0.4514(3) 0.0357 1.0000 Uani . . . . . C47 C 0.3015(4) 0.4819(4) 0.4221(3) 0.0338 1.0000 Uani . . . . . C48 C 0.1798(7) 0.4846(5) 0.2436(4) 0.0614 1.0000 Uani . . . . . C49 C 0.0738(8) 0.4617(7) 0.2331(5) 0.0803 1.0000 Uani . . . . . C50 C 0.2285(10) 0.4146(6) 0.2084(4) 0.0827 1.0000 Uani . . . . . C51 C 0.1850(9) 0.5537(6) 0.2123(5) 0.0852 1.0000 Uani . . . . . C52 C 0.3691(5) 0.7064(4) 0.4486(4) 0.0548 1.0000 Uani D U . . . C53 C 0.4783(9) 0.7091(9) 0.4663(7) 0.059(3) 0.581(10) Uiso D U P 3 1 C54 C 0.3374(11) 0.7588(9) 0.4008(7) 0.064(3) 0.581(10) Uiso D U P 3 1 C55 C 0.3376(13) 0.7423(11) 0.5105(8) 0.080(4) 0.581(10) Uiso D U P 3 1 C153 C 0.2853(13) 0.7587(11) 0.4407(10) 0.062(3) 0.419(10) Uiso D U P 3 2 C154 C 0.4268(15) 0.7207(13) 0.5223(8) 0.071(4) 0.419(10) Uiso D U P 3 2 C155 C 0.4391(14) 0.7273(13) 0.4134(10) 0.071(4) 0.419(10) Uiso D U P 3 2 C56 C 0.1301(4) 0.2486(3) 0.5036(3) 0.0288 1.0000 Uani . . . . . C57 C 0.0675(4) 0.2103(3) 0.5292(3) 0.0293 1.0000 Uani . . . . . C58 C 0.0910(5) 0.2275(4) 0.5968(3) 0.0353 1.0000 Uani . . . . . C59 C 0.1688(5) 0.2811(4) 0.6417(3) 0.0369 1.0000 Uani . . . . . C60 C 0.2264(5) 0.3189(3) 0.6153(3) 0.0343 1.0000 Uani . . . . . C61 C 0.2087(4) 0.3028(3) 0.5474(3) 0.0300 1.0000 Uani . . . . . C62 C -0.0226(5) 0.1547(4) 0.4827(3) 0.0368 1.0000 Uani . . . . . C63 C -0.0939(5) 0.2039(4) 0.4459(3) 0.0417 1.0000 Uani . . . . . C64 C -0.0766(6) 0.1174(5) 0.5203(4) 0.0577 1.0000 Uani . . . . . C65 C 0.0051(6) 0.0858(4) 0.4333(4) 0.0529 1.0000 Uani . . . . . C66 C 0.1882(7) 0.2946(5) 0.7160(3) 0.0541 1.0000 Uani . . . . . C67 C 0.2644(14) 0.3603(9) 0.7564(4) 0.1396 1.0000 Uani . . . . . C68 C 0.2056(10) 0.2140(6) 0.7322(5) 0.0828 1.0000 Uani . . . . . C69 C 0.0927(12) 0.3188(8) 0.7326(5) 0.0983 1.0000 Uani . . . . . C70 C 0.3240(4) 0.4208(4) 0.4605(3) 0.0327 1.0000 Uani . . . . . C71 C 0.2807(5) 0.3390(4) 0.5215(3) 0.0352 1.0000 Uani . . . . . C72 C 0.1894(5) 0.4534(3) 0.5067(3) 0.0327 1.0000 Uani . . . . . C73 C 0.1112(5) 0.4830(3) 0.4596(3) 0.0316 1.0000 Uani . . . . . C74 C 0.0939(5) 0.5638(4) 0.4739(3) 0.0413 1.0000 Uani . . . . . C75 C 0.0154(6) 0.5886(4) 0.4333(4) 0.0503 1.0000 Uani . . . . . C76 C -0.0427(6) 0.5307(4) 0.3775(4) 0.0490 1.0000 Uani . . . . . C77 C -0.0184(5) 0.4524(4) 0.3653(3) 0.0451 1.0000 Uani . . . . . C78 C 0.3353(5) 0.2122(6) 0.3260(4) 0.0545 1.0000 Uani . . . . . C79 C 0.3991(6) 0.1560(7) 0.3116(5) 0.0729 1.0000 Uani . . . . . C80 C 0.4125(6) 0.0951(7) 0.3413(6) 0.0741 1.0000 Uani . . . . . C81 C 0.3610(6) 0.0926(5) 0.3843(5) 0.0602 1.0000 Uani . . . . . C82 C 0.2973(5) 0.1484(4) 0.3953(4) 0.0446 1.0000 Uani . . . . . C83 C -0.3264(10) 0.0041(12) 0.4922(9) 0.1167 1.0000 Uani . . . . . C84 C -0.4181(8) -0.0004(8) 0.4576(7) 0.0823 1.0000 Uani . . . . . C85 C -0.4708(8) -0.0586(7) 0.4074(7) 0.0843 1.0000 Uani . . . . . C86 C -0.4138(19) -0.1353(11) 0.3829(8) 0.1541 1.0000 Uani . . . . . C87 C -0.3120(8) -0.1200(7) 0.4286(7) 0.0781 1.0000 Uani . . . . . C88 C -0.2815(12) -0.0537(8) 0.4769(8) 0.1031 1.0000 Uani . . . . . C89 C -0.3184(11) -0.2388(9) -0.1143(7) 0.130(4) 0.792(16) Uiso D U P 4 1 C90 C -0.3243(11) -0.1844(10) -0.1481(6) 0.130(4) 0.792(16) Uiso D U P 4 1 C91 C -0.3973(12) -0.1363(9) -0.1487(6) 0.130(4) 0.792(16) Uiso D U P 4 1 C92 C -0.4653(11) -0.1437(9) -0.1171(7) 0.128(4) 0.792(16) Uiso D U P 4 1 C93 C -0.4612(12) -0.1965(10) -0.0832(6) 0.128(4) 0.792(16) Uiso D U P 4 1 C94 C -0.3870(13) -0.2469(9) -0.0825(6) 0.130(4) 0.792(16) Uiso D U P 4 1 C189 C -0.3598(16) -0.2718(9) -0.1055(14) 0.068(7) 0.208(16) Uiso D U P 4 2 C190 C -0.3940(18) -0.2510(10) -0.1644(13) 0.068(7) 0.208(16) Uiso D U P 4 2 C191 C -0.4758(18) -0.2098(10) -0.1761(12) 0.068(7) 0.208(16) Uiso D U P 4 2 C192 C -0.5229(16) -0.1878(9) -0.1290(14) 0.067(7) 0.208(16) Uiso D U P 4 2 C193 C -0.4892(18) -0.2069(11) -0.0701(13) 0.067(7) 0.208(16) Uiso D U P 4 2 C194 C -0.4094(19) -0.2496(11) -0.0583(12) 0.068(7) 0.208(16) Uiso D U P 4 2 C95 C 0.3300(12) 0.6102(11) 0.6830(7) 0.128(5) 0.65(3) Uiso D U P 5 1 C96 C 0.3769(14) 0.6386(10) 0.6476(7) 0.127(5) 0.65(3) Uiso D U P 5 1 C97 C 0.4554(14) 0.6023(11) 0.6332(6) 0.126(5) 0.65(3) Uiso D U P 5 1 C98 C 0.4883(12) 0.5375(11) 0.6534(7) 0.125(5) 0.65(3) Uiso D U P 5 1 C99 C 0.4382(14) 0.5094(10) 0.6892(7) 0.127(5) 0.65(3) Uiso D U P 5 1 C100 C 0.3601(13) 0.5463(11) 0.7039(6) 0.128(5) 0.65(3) Uiso D U P 5 1 C195 C 0.387(2) 0.652(3) 0.7059(19) 0.172(14) 0.35(3) Uiso D U P 5 2 C196 C 0.444(3) 0.652(3) 0.6654(17) 0.172(14) 0.35(3) Uiso D U P 5 2 C197 C 0.502(2) 0.590(3) 0.6522(13) 0.172(14) 0.35(3) Uiso D U P 5 2 C198 C 0.501(2) 0.527(3) 0.6784(19) 0.172(14) 0.35(3) Uiso D U P 5 2 C199 C 0.444(3) 0.526(3) 0.7193(17) 0.172(14) 0.35(3) Uiso D U P 5 2 C200 C 0.386(2) 0.588(3) 0.7329(13) 0.172(14) 0.35(3) Uiso D U P 5 2 H31 H 0.0795 -0.2575 0.1679 0.0433 0.524 Uiso . . . 1 1 H51 H -0.1934 -0.2458 0.0481 0.0447 0.524 Uiso . . . 1 1 H81 H 0.2455 -0.1427 0.3043 0.0519 0.524 Uiso . . . 1 1 H82 H 0.1553 -0.2135 0.2756 0.0519 0.524 Uiso . . . 1 1 H83 H 0.2104 -0.1924 0.2263 0.0519 0.524 Uiso . . . 1 1 H91 H 0.2295 -0.0160 0.2753 0.0518 0.524 Uiso . . . 1 1 H92 H 0.1920 -0.0647 0.1971 0.0518 0.524 Uiso . . . 1 1 H93 H 0.1270 0.0020 0.2288 0.0518 0.524 Uiso . . . 1 1 H101 H 0.1454 -0.0474 0.3519 0.0503 0.524 Uiso . . . 1 1 H102 H 0.0523 -0.1155 0.3236 0.0503 0.524 Uiso . . . 1 1 H103 H 0.0417 -0.0291 0.3068 0.0503 0.524 Uiso . . . 1 1 H121 H -0.1382 -0.4266 -0.0338 0.0607 0.524 Uiso . . . 1 1 H122 H -0.2029 -0.3611 -0.0005 0.0607 0.524 Uiso . . . 1 1 H123 H -0.1245 -0.3323 -0.0325 0.0607 0.524 Uiso . . . 1 1 H131 H -0.0828 -0.4654 0.0706 0.0612 0.524 Uiso . . . 1 1 H132 H -0.0322 -0.3975 0.1407 0.0612 0.524 Uiso . . . 1 1 H133 H -0.1476 -0.3989 0.1029 0.0612 0.524 Uiso . . . 1 1 H141 H 0.0448 -0.4213 0.0256 0.0610 0.524 Uiso . . . 1 1 H142 H 0.0937 -0.3536 0.0960 0.0610 0.524 Uiso . . . 1 1 H143 H 0.0609 -0.3266 0.0284 0.0610 0.524 Uiso . . . 1 1 H1031 H 0.0345 -0.2646 0.1624 0.0388 0.476 Uiso . . . 1 2 H1051 H -0.2328 -0.2341 0.0445 0.0416 0.476 Uiso . . . 1 2 H1081 H 0.1121 -0.0604 0.3480 0.0439 0.476 Uiso . . . 1 2 H1082 H 0.0145 -0.1241 0.3158 0.0439 0.476 Uiso . . . 1 2 H1083 H 0.0132 -0.0356 0.3025 0.0439 0.476 Uiso . . . 1 2 H1091 H 0.2057 -0.0308 0.2778 0.0465 0.476 Uiso . . . 1 2 H1092 H 0.1083 -0.0048 0.2317 0.0465 0.476 Uiso . . . 1 2 H1093 H 0.1702 -0.0733 0.1985 0.0465 0.476 Uiso . . . 1 2 H1101 H 0.2084 -0.1604 0.2997 0.0468 0.476 Uiso . . . 1 2 H1102 H 0.1131 -0.2265 0.2678 0.0468 0.476 Uiso . . . 1 2 H1103 H 0.1743 -0.2071 0.2211 0.0468 0.476 Uiso . . . 1 2 H1121 H -0.0462 -0.4595 0.0639 0.0605 0.476 Uiso . . . 1 2 H1122 H -0.0437 -0.3986 0.1352 0.0605 0.476 Uiso . . . 1 2 H1123 H 0.0313 -0.3791 0.0970 0.0605 0.476 Uiso . . . 1 2 H1131 H -0.1062 -0.4190 -0.0373 0.0587 0.476 Uiso . . . 1 2 H1132 H -0.1497 -0.3320 -0.0359 0.0587 0.476 Uiso . . . 1 2 H1133 H -0.0330 -0.3359 -0.0066 0.0587 0.476 Uiso . . . 1 2 H1141 H -0.2231 -0.4470 0.0251 0.0644 0.476 Uiso . . . 1 2 H1142 H -0.2193 -0.3825 0.0952 0.0644 0.476 Uiso . . . 1 2 H1143 H -0.2631 -0.3587 0.0267 0.0644 0.476 Uiso . . . 1 2 H171 H -0.3465 0.2470 -0.0451 0.0465 0.522 Uiso . . . 2 1 H191 H -0.4031 0.0077 -0.0597 0.0441 0.522 Uiso . . . 2 1 H221 H -0.2360 0.3912 0.1677 0.0594 0.522 Uiso . . . 2 1 H222 H -0.3392 0.3355 0.1295 0.0594 0.522 Uiso . . . 2 1 H223 H -0.2470 0.2985 0.1709 0.0594 0.522 Uiso . . . 2 1 H231 H -0.0917 0.3602 0.1235 0.0589 0.522 Uiso . . . 2 1 H232 H -0.1021 0.2668 0.1252 0.0589 0.522 Uiso . . . 2 1 H233 H -0.1045 0.2864 0.0567 0.0589 0.522 Uiso . . . 2 1 H241 H -0.2298 0.4217 0.0686 0.0628 0.522 Uiso . . . 2 1 H242 H -0.3343 0.3688 0.0282 0.0628 0.522 Uiso . . . 2 1 H243 H -0.2408 0.3504 0.0006 0.0628 0.522 Uiso . . . 2 1 H261 H -0.5627 0.1592 -0.1858 0.0643 0.522 Uiso . . . 2 1 H262 H -0.5681 0.1566 -0.1137 0.0643 0.522 Uiso . . . 2 1 H263 H -0.4954 0.2256 -0.1194 0.0643 0.522 Uiso . . . 2 1 H271 H -0.4140 0.1214 -0.2180 0.0734 0.522 Uiso . . . 2 1 H272 H -0.3464 0.1864 -0.1509 0.0734 0.522 Uiso . . . 2 1 H273 H -0.3245 0.0917 -0.1681 0.0734 0.522 Uiso . . . 2 1 H281 H -0.5283 0.0170 -0.2125 0.0617 0.522 Uiso . . . 2 1 H282 H -0.5333 0.0121 -0.1409 0.0617 0.522 Uiso . . . 2 1 H283 H -0.4372 -0.0129 -0.1640 0.0617 0.522 Uiso . . . 2 1 H1171 H -0.3537 0.2822 -0.0208 0.0530 0.478 Uiso . . . 2 2 H1191 H -0.4193 0.0371 -0.0563 0.0519 0.478 Uiso . . . 2 2 H1221 H -0.2581 0.3959 0.1964 0.0728 0.478 Uiso . . . 2 2 H1222 H -0.3593 0.3407 0.1508 0.0728 0.478 Uiso . . . 2 2 H1223 H -0.2683 0.2994 0.1890 0.0728 0.478 Uiso . . . 2 2 H1231 H -0.1091 0.3820 0.1558 0.0622 0.478 Uiso . . . 2 2 H1232 H -0.1157 0.3167 0.0855 0.0622 0.478 Uiso . . . 2 2 H1233 H -0.1160 0.2855 0.1487 0.0622 0.478 Uiso . . . 2 2 H1241 H -0.2499 0.4453 0.0998 0.0833 0.478 Uiso . . . 2 2 H1242 H -0.3519 0.3903 0.0557 0.0833 0.478 Uiso . . . 2 2 H1243 H -0.2563 0.3797 0.0297 0.0833 0.478 Uiso . . . 2 2 H1261 H -0.5678 0.2101 -0.1663 0.0866 0.478 Uiso . . . 2 2 H1262 H -0.5743 0.1965 -0.0974 0.0866 0.478 Uiso . . . 2 2 H1263 H -0.4991 0.2686 -0.0962 0.0866 0.478 Uiso . . . 2 2 H1271 H -0.4180 0.1774 -0.2023 0.0876 0.478 Uiso . . . 2 2 H1272 H -0.3518 0.2370 -0.1318 0.0876 0.478 Uiso . . . 2 2 H1273 H -0.3276 0.1437 -0.1563 0.0876 0.478 Uiso . . . 2 2 H1281 H -0.5348 0.0707 -0.2065 0.0752 0.478 Uiso . . . 2 2 H1282 H -0.5447 0.0541 -0.1394 0.0752 0.478 Uiso . . . 2 2 H1283 H -0.4482 0.0312 -0.1624 0.0752 0.478 Uiso . . . 2 2 H291 H -0.2551 -0.0697 0.1437 0.0468 1.0000 Uiso . . . . . H292 H -0.2860 -0.1250 0.0672 0.0468 1.0000 Uiso . . . . . H301 H -0.3347 0.0409 0.1053 0.0553 1.0000 Uiso . . . . . H302 H -0.3652 -0.0282 0.0343 0.0553 1.0000 Uiso . . . . . H311 H -0.2385 -0.0587 -0.0160 0.0544 1.0000 Uiso . . . . . H312 H -0.1376 -0.0809 0.0294 0.0544 1.0000 Uiso . . . . . H331 H -0.1705 -0.0034 -0.0871 0.0804 1.0000 Uiso . . . . . H341 H -0.0736 0.1005 -0.0961 0.0989 1.0000 Uiso . . . . . H351 H 0.0257 0.1979 0.0008 0.0926 1.0000 Uiso . . . . . H361 H 0.0312 0.1826 0.1055 0.0701 1.0000 Uiso . . . . . H371 H -0.2999 0.1698 0.2391 0.0682 1.0000 Uiso . . . . . H381 H -0.3853 0.1715 0.3158 0.0766 1.0000 Uiso . . . . . H391 H -0.3679 0.0647 0.3686 0.0876 1.0000 Uiso . . . . . H401 H -0.2622 -0.0366 0.3434 0.0691 1.0000 Uiso . . . . . H411 H -0.1757 -0.0294 0.2689 0.0528 1.0000 Uiso . . . . . H441 H 0.2674 0.6298 0.3237 0.0499 1.0000 Uiso . . . . . H461 H 0.3801 0.5790 0.4989 0.0408 1.0000 Uiso . . . . . H491 H 0.0386 0.4444 0.1849 0.0897 1.0000 Uiso . . . . . H492 H 0.0448 0.5093 0.2553 0.0897 1.0000 Uiso . . . . . H493 H 0.0678 0.4163 0.2520 0.0897 1.0000 Uiso . . . . . H501 H 0.1931 0.3973 0.1603 0.0962 1.0000 Uiso . . . . . H502 H 0.2976 0.4331 0.2152 0.0962 1.0000 Uiso . . . . . H503 H 0.2264 0.3681 0.2268 0.0962 1.0000 Uiso . . . . . H511 H 0.1491 0.5347 0.1643 0.0971 1.0000 Uiso . . . . . H512 H 0.1549 0.6009 0.2340 0.0971 1.0000 Uiso . . . . . H513 H 0.2545 0.5702 0.2183 0.0971 1.0000 Uiso . . . . . H531 H 0.5074 0.7663 0.4875 0.0707 0.581 Uiso . . . 3 1 H532 H 0.5023 0.6764 0.4975 0.0707 0.581 Uiso . . . 3 1 H533 H 0.4978 0.6865 0.4256 0.0707 0.581 Uiso . . . 3 1 H541 H 0.3663 0.8157 0.4237 0.0770 0.581 Uiso . . . 3 1 H542 H 0.2650 0.7572 0.3864 0.0770 0.581 Uiso . . . 3 1 H543 H 0.3606 0.7371 0.3616 0.0770 0.581 Uiso . . . 3 1 H551 H 0.3656 0.7998 0.5310 0.0963 0.581 Uiso . . . 3 1 H552 H 0.3615 0.7107 0.5426 0.0963 0.581 Uiso . . . 3 1 H553 H 0.2651 0.7397 0.4980 0.0963 0.581 Uiso . . . 3 1 H1531 H 0.3109 0.8168 0.4615 0.0738 0.419 Uiso . . . 3 2 H1532 H 0.2387 0.7441 0.4626 0.0738 0.419 Uiso . . . 3 2 H1533 H 0.2513 0.7498 0.3929 0.0738 0.419 Uiso . . . 3 2 H1541 H 0.4535 0.7786 0.5422 0.0853 0.419 Uiso . . . 3 2 H1542 H 0.3826 0.7071 0.5462 0.0853 0.419 Uiso . . . 3 2 H1543 H 0.4816 0.6856 0.5258 0.0853 0.419 Uiso . . . 3 2 H1551 H 0.4669 0.7849 0.4343 0.0847 0.419 Uiso . . . 3 2 H1552 H 0.4929 0.6913 0.4170 0.0847 0.419 Uiso . . . 3 2 H1553 H 0.4033 0.7194 0.3661 0.0847 0.419 Uiso . . . 3 2 H581 H 0.0490 0.1994 0.6149 0.0470 1.0000 Uiso . . . . . H601 H 0.2822 0.3587 0.6457 0.0399 1.0000 Uiso . . . . . H631 H -0.1527 0.1677 0.4155 0.0495 1.0000 Uiso . . . . . H632 H -0.1135 0.2479 0.4784 0.0495 1.0000 Uiso . . . . . H633 H -0.0617 0.2281 0.4200 0.0495 1.0000 Uiso . . . . . H641 H -0.1348 0.0816 0.4885 0.0714 1.0000 Uiso . . . . . H642 H -0.0978 0.1614 0.5519 0.0714 1.0000 Uiso . . . . . H643 H -0.0322 0.0850 0.5450 0.0714 1.0000 Uiso . . . . . H651 H -0.0547 0.0504 0.4035 0.0588 1.0000 Uiso . . . . . H652 H 0.0505 0.0534 0.4574 0.0588 1.0000 Uiso . . . . . H653 H 0.0376 0.1085 0.4067 0.0588 1.0000 Uiso . . . . . H671 H 0.2737 0.3662 0.8040 0.1537 1.0000 Uiso . . . . . H672 H 0.2448 0.4119 0.7465 0.1537 1.0000 Uiso . . . . . H673 H 0.3266 0.3475 0.7461 0.1537 1.0000 Uiso . . . . . H681 H 0.2182 0.2229 0.7805 0.1009 1.0000 Uiso . . . . . H682 H 0.2631 0.1921 0.7192 0.1009 1.0000 Uiso . . . . . H683 H 0.1469 0.1747 0.7076 0.1009 1.0000 Uiso . . . . . H691 H 0.1031 0.3280 0.7807 0.1212 1.0000 Uiso . . . . . H692 H 0.0742 0.3694 0.7207 0.1212 1.0000 Uiso . . . . . H693 H 0.0396 0.2744 0.7071 0.1212 1.0000 Uiso . . . . . H701 H 0.3741 0.4474 0.5034 0.0393 1.0000 Uiso . . . . . H702 H 0.3511 0.3747 0.4347 0.0393 1.0000 Uiso . . . . . H711 H 0.3314 0.3751 0.5600 0.0414 1.0000 Uiso . . . . . H712 H 0.3115 0.2936 0.4981 0.0414 1.0000 Uiso . . . . . H721 H 0.2392 0.4997 0.5337 0.0385 1.0000 Uiso . . . . . H722 H 0.1593 0.4337 0.5359 0.0385 1.0000 Uiso . . . . . H741 H 0.1381 0.6040 0.5135 0.0487 1.0000 Uiso . . . . . H751 H 0.0008 0.6463 0.4436 0.0608 1.0000 Uiso . . . . . H761 H -0.1007 0.5457 0.3471 0.0601 1.0000 Uiso . . . . . H771 H -0.0586 0.4116 0.3244 0.0508 1.0000 Uiso . . . . . H781 H 0.3277 0.2573 0.3053 0.0710 1.0000 Uiso . . . . . H791 H 0.4351 0.1597 0.2799 0.0960 1.0000 Uiso . . . . . H801 H 0.4583 0.0538 0.3318 0.0888 1.0000 Uiso . . . . . H811 H 0.3703 0.0499 0.4076 0.0757 1.0000 Uiso . . . . . H821 H 0.2593 0.1446 0.4260 0.0533 1.0000 Uiso . . . . . H831 H -0.2948 0.0530 0.5294 0.1530 1.0000 Uiso . . . . . H841 H -0.4529 0.0477 0.4718 0.1084 1.0000 Uiso . . . . . H851 H -0.5412 -0.0558 0.3857 0.1096 1.0000 Uiso . . . . . H861 H -0.4414 -0.1839 0.3444 0.1940 1.0000 Uiso . . . . . H871 H -0.2659 -0.1619 0.4218 0.1159 1.0000 Uiso . . . . . H881 H -0.2127 -0.0499 0.5049 0.1404 1.0000 Uiso . . . . . H891 H -0.2638 -0.2740 -0.1118 0.1559 0.792 Uiso . . . 4 1 H901 H -0.2763 -0.1798 -0.1721 0.1562 0.792 Uiso . . . 4 1 H911 H -0.4022 -0.0943 -0.1726 0.1558 0.792 Uiso . . . 4 1 H921 H -0.5194 -0.1080 -0.1200 0.1540 0.792 Uiso . . . 4 1 H931 H -0.5094 -0.1999 -0.0590 0.1536 0.792 Uiso . . . 4 1 H941 H -0.3828 -0.2893 -0.0591 0.1560 0.792 Uiso . . . 4 1 H1891 H -0.3010 -0.3020 -0.0973 0.0811 0.208 Uiso . . . 4 2 H1901 H -0.3589 -0.2661 -0.1983 0.0816 0.208 Uiso . . . 4 2 H1911 H -0.5004 -0.1960 -0.2185 0.0813 0.208 Uiso . . . 4 2 H1921 H -0.5819 -0.1579 -0.1373 0.0806 0.208 Uiso . . . 4 2 H1931 H -0.5233 -0.1894 -0.0358 0.0809 0.208 Uiso . . . 4 2 H1941 H -0.3869 -0.2647 -0.0163 0.0811 0.208 Uiso . . . 4 2 H951 H 0.2730 0.6366 0.6936 0.1534 0.65 Uiso . . . 5 1 H961 H 0.3546 0.6861 0.6317 0.1524 0.65 Uiso . . . 5 1 H971 H 0.4895 0.6242 0.6070 0.1513 0.65 Uiso . . . 5 1 H981 H 0.5456 0.5116 0.6429 0.1496 0.65 Uiso . . . 5 1 H991 H 0.4591 0.4614 0.7047 0.1526 0.65 Uiso . . . 5 1 H1001 H 0.3256 0.5254 0.7303 0.1535 0.65 Uiso . . . 5 1 H1951 H 0.3462 0.6971 0.7157 0.2059 0.35 Uiso . . . 5 2 H1961 H 0.4442 0.6978 0.6455 0.2063 0.35 Uiso . . . 5 2 H1971 H 0.5436 0.5910 0.6233 0.2062 0.35 Uiso . . . 5 2 H1981 H 0.5421 0.4820 0.6683 0.2063 0.35 Uiso . . . 5 2 H1991 H 0.4438 0.4805 0.7389 0.2067 0.35 Uiso . . . 5 2 H2001 H 0.3445 0.5873 0.7619 0.2066 0.35 Uiso . . . 5 2 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 0.0382(2) 0.02870(17) 0.02159(16) 0.00834(12) 0.00566(13) -0.00566(13) La2 0.03271(18) 0.02052(15) 0.02296(15) 0.00666(11) 0.00570(12) 0.00231(12) Cl1 0.0365(7) 0.0423(8) 0.0349(7) -0.0035(6) 0.0131(6) -0.0013(6) Cl2 0.0344(7) 0.0353(7) 0.0339(7) 0.0046(5) 0.0087(5) 0.0041(5) O1 0.052(3) 0.0318(15) 0.030(2) 0.0060(15) 0.0134(18) -0.0020(18) O2 0.056(3) 0.045(3) 0.047(2) 0.024(2) -0.0031(19) -0.003(2) O3 0.055(3) 0.0223(18) 0.0274(19) 0.0054(15) 0.0078(18) -0.0061(17) O4 0.039(2) 0.0304(19) 0.0243(18) 0.0107(15) 0.0079(16) 0.0030(16) N1 0.061(4) 0.051(3) 0.028(2) 0.010(2) 0.010(2) -0.018(3) N2 0.063(4) 0.042(3) 0.028(2) 0.010(2) 0.017(2) -0.015(3) N3 0.052(3) 0.041(3) 0.038(3) 0.013(2) 0.016(2) -0.005(2) N4 0.050(3) 0.028(2) 0.036(3) 0.009(2) 0.009(2) 0.006(2) N5 0.037(3) 0.029(2) 0.024(2) 0.0112(17) 0.0065(18) -0.0008(19) N6 0.035(3) 0.042(3) 0.040(3) 0.012(2) 0.008(2) 0.008(2) C29 0.040(3) 0.034(3) 0.043(3) 0.012(3) 0.010(3) -0.0017(19) C30 0.049(4) 0.048(3) 0.041(3) 0.016(3) 0.010(3) -0.015(3) C31 0.070(5) 0.046(4) 0.021(3) -0.001(2) 0.011(3) -0.022(3) C32 0.061(4) 0.060(4) 0.028(3) 0.013(3) 0.009(3) -0.016(3) C33 0.107(7) 0.068(5) 0.026(3) 0.016(3) -0.009(4) -0.031(5) C34 0.108(8) 0.099(7) 0.041(4) 0.032(4) 0.030(5) -0.028(6) C35 0.093(7) 0.079(6) 0.059(5) 0.035(5) 0.031(5) -0.024(5) C36 0.069(5) 0.061(5) 0.044(4) 0.019(3) 0.016(3) -0.026(4) C37 0.051(4) 0.055(4) 0.065(5) 0.023(4) 0.018(4) 0.004(3) C38 0.036(4) 0.081(6) 0.074(6) 0.006(5) 0.021(4) -0.008(4) C39 0.046(5) 0.118(8) 0.055(5) 0.029(5) 0.017(4) -0.024(5) C40 0.053(4) 0.082(6) 0.038(3) 0.027(4) 0.006(3) -0.021(4) C41 0.052(4) 0.042(3) 0.038(3) 0.018(3) 0.014(3) -0.006(3) C42 0.038(3) 0.036(3) 0.026(2) 0.014(2) 0.006(2) -0.007(2) C43 0.049(4) 0.032(3) 0.037(3) 0.015(2) 0.003(3) -0.008(3) C44 0.045(4) 0.038(3) 0.042(3) 0.020(3) 0.002(3) -0.002(3) C45 0.036(3) 0.029(3) 0.051(4) 0.014(3) 0.012(3) -0.004(2) C46 0.033(3) 0.034(3) 0.035(3) 0.005(2) 0.007(2) -0.001(2) C47 0.034(3) 0.035(3) 0.031(3) 0.011(2) 0.007(2) -0.008(2) C48 0.089(6) 0.047(4) 0.037(4) 0.020(3) -0.005(4) -0.013(4) C49 0.077(6) 0.082(6) 0.065(5) 0.046(5) -0.026(5) -0.031(5) C50 0.145(10) 0.063(5) 0.032(4) 0.014(4) 0.015(5) -0.009(6) C51 0.127(9) 0.065(6) 0.050(5) 0.038(4) -0.013(5) -0.019(6) C52 0.053(3) 0.026(3) 0.073(3) 0.006(2) 0.008(3) -0.013(2) C56 0.039(3) 0.021(2) 0.028(2) 0.011(2) 0.010(2) 0.011(2) C57 0.040(3) 0.023(2) 0.031(3) 0.014(2) 0.014(2) 0.010(2) C58 0.048(3) 0.030(3) 0.040(3) 0.021(2) 0.021(3) 0.013(2) C59 0.059(4) 0.030(3) 0.027(3) 0.014(2) 0.015(3) 0.008(3) C60 0.047(3) 0.027(3) 0.026(3) 0.009(2) 0.005(2) 0.003(2) C61 0.042(3) 0.023(2) 0.025(2) 0.009(2) 0.007(2) 0.007(2) C62 0.042(3) 0.033(3) 0.041(3) 0.019(3) 0.014(3) 0.006(2) C63 0.033(3) 0.046(4) 0.044(3) 0.017(3) 0.006(3) -0.001(3) C64 0.058(5) 0.056(4) 0.065(5) 0.035(4) 0.011(4) -0.012(4) C65 0.053(4) 0.027(3) 0.067(5) 0.001(3) 0.012(4) 0.000(3) C66 0.084(6) 0.052(4) 0.029(3) 0.015(3) 0.017(3) 0.009(4) C67 0.224(17) 0.136(11) 0.024(4) 0.004(5) 0.007(6) -0.115(12) C68 0.129(9) 0.073(6) 0.050(5) 0.031(5) 0.019(5) 0.012(6) C69 0.155(12) 0.102(9) 0.046(5) 0.022(5) 0.042(6) 0.019(8) C70 0.032(3) 0.035(3) 0.031(3) 0.015(2) 0.004(2) 0.002(2) C71 0.044(3) 0.031(3) 0.028(3) 0.013(2) 0.003(2) -0.001(2) C72 0.044(3) 0.027(3) 0.025(2) 0.009(2) 0.006(2) 0.005(2) C73 0.043(3) 0.025(3) 0.027(3) 0.007(2) 0.013(2) 0.003(2) C74 0.055(4) 0.025(3) 0.041(3) 0.003(2) 0.017(3) 0.006(3) C75 0.072(5) 0.021(3) 0.059(4) 0.010(3) 0.022(4) 0.015(3) C76 0.062(5) 0.039(3) 0.049(4) 0.018(3) 0.016(3) 0.022(3) C77 0.057(4) 0.034(3) 0.036(3) 0.008(3) 0.003(3) 0.016(3) C78 0.035(4) 0.079(5) 0.063(5) 0.035(4) 0.022(3) 0.016(3) C79 0.042(4) 0.112(8) 0.086(6) 0.050(6) 0.030(4) 0.033(5) C80 0.037(4) 0.085(7) 0.101(7) 0.025(6) 0.021(4) 0.022(4) C81 0.042(4) 0.056(5) 0.091(6) 0.036(4) 0.018(4) 0.017(3) C82 0.044(4) 0.042(3) 0.047(4) 0.016(3) 0.010(3) 0.003(3) C83 0.075(8) 0.166(15) 0.142(13) 0.107(12) 0.023(8) 0.010(9) C84 0.067(6) 0.091(8) 0.113(9) 0.051(7) 0.043(6) 0.012(6) C85 0.068(6) 0.077(7) 0.129(10) 0.052(7) 0.041(7) 0.018(5) C86 0.26(2) 0.125(13) 0.102(11) 0.048(10) 0.077(14) -0.052(14) C87 0.082(7) 0.082(7) 0.126(9) 0.077(7) 0.070(7) 0.055(6) C88 0.136(12) 0.076(8) 0.139(12) 0.065(9) 0.072(10) 0.031(8) loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source 'C ' 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 International_Tables_Vol_IV_Table_2.2B 'H ' 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998 0.0030 International_Tables_Vol_IV_Table_2.2B 'Cl ' 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784 -9.5574 International_Tables_Vol_IV_Table_2.2B 'La ' -0.2871 2.4523 20.5780 2.9482 19.5990 0.2445 11.3727 18.7726 3.2872 133.1240 2.1468 International_Tables_Vol_IV_Table_2.2B 'N ' 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826 -11.5290 International_Tables_Vol_IV_Table_2.2B 'O ' 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508 International_Tables_Vol_IV_Table_2.2B loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag N3 . La1 . N2 . 83.93(16) yes N3 . La1 . N1 . 145.54(17) yes N2 . La1 . N1 . 63.24(16) yes N3 . La1 . O2 . 85.33(19) yes N2 . La1 . O2 . 74.72(18) yes N1 . La1 . O2 . 76.6(2) yes N3 . La1 . O1 . 79.32(17) yes N2 . La1 . O1 . 72.81(17) yes N1 . La1 . O1 . 99.22(18) yes O2 . La1 . O1 . 145.26(16) yes N3 . La1 . Cl2 . 74.59(12) yes N2 . La1 . Cl2 . 148.45(14) yes N1 . La1 . Cl2 . 129.33(13) yes O2 . La1 . Cl2 . 80.65(13) yes O1 . La1 . Cl2 . 123.80(11) yes N3 . La1 . Cl1 . 134.53(13) yes N2 . La1 . Cl1 . 136.39(13) yes N1 . La1 . Cl1 . 79.78(13) yes O2 . La1 . Cl1 . 119.92(13) yes O1 . La1 . Cl1 . 92.46(12) yes Cl2 . La1 . Cl1 . 73.53(4) yes N6 . La2 . N5 . 81.81(16) yes N6 . La2 . N4 . 143.87(17) yes N5 . La2 . N4 . 63.41(16) yes N6 . La2 . O4 . 81.54(16) yes N5 . La2 . O4 . 71.54(14) yes N4 . La2 . O4 . 95.52(15) yes N6 . La2 . O3 . 85.07(17) yes N5 . La2 . O3 . 75.06(14) yes N4 . La2 . O3 . 77.16(16) yes O4 . La2 . O3 . 145.40(14) yes N6 . La2 . Cl2 . 136.78(12) yes N5 . La2 . Cl2 . 135.57(11) yes N4 . La2 . Cl2 . 78.95(12) yes O4 . La2 . Cl2 . 90.61(11) yes O3 . La2 . Cl2 . 120.19(11) yes N6 . La2 . Cl1 . 71.70(12) yes N5 . La2 . Cl1 . 150.94(11) yes N4 . La2 . Cl1 . 138.62(12) yes O4 . La2 . Cl1 . 114.76(10) yes O3 . La2 . Cl1 . 90.64(10) yes Cl2 . La2 . Cl1 . 73.48(4) yes La1 . Cl1 . La2 . 104.48(5) yes La2 . Cl2 . La1 . 104.91(5) yes C1 . O1 . La1 . 147.2(6) yes C101 . O1 . La1 . 139.8(6) yes C15 . O2 . La1 . 131.6(6) yes C115 . O2 . La1 . 147.9(7) yes C42 . O3 . La2 . 137.6(4) yes C56 . O4 . La2 . 146.3(3) yes C36 . N1 . C32 . 118.3(6) yes C36 . N1 . La1 . 118.4(5) yes C32 . N1 . La1 . 121.3(4) yes C31 . N2 . C30 . 110.1(5) yes C31 . N2 . C29 . 109.5(5) yes C30 . N2 . C29 . 106.4(5) yes C31 . N2 . La1 . 114.3(4) yes C30 . N2 . La1 . 106.9(4) yes C29 . N2 . La1 . 109.3(4) yes C41 . N3 . C37 . 117.5(6) yes C41 . N3 . La1 . 122.4(5) yes C37 . N3 . La1 . 119.0(5) yes C77 . N4 . C73 . 117.8(5) yes C77 . N4 . La2 . 118.3(4) yes C73 . N4 . La2 . 121.0(4) yes C72 . N5 . C71 . 109.8(4) yes C72 . N5 . C70 . 110.4(4) yes C71 . N5 . C70 . 105.5(4) yes C72 . N5 . La2 . 114.1(3) yes C71 . N5 . La2 . 110.3(3) yes C70 . N5 . La2 . 106.3(3) yes C82 . N6 . C78 . 117.6(6) yes C82 . N6 . La2 . 121.9(4) yes C78 . N6 . La2 . 117.8(4) yes C6 . C1 . C2 . 120.6(7) yes C6 . C1 . O1 . 113.0(7) yes C2 . C1 . O1 . 126.3(8) yes C7 . C2 . C3 . 119.5(8) yes C7 . C2 . C1 . 121.6(7) yes C3 . C2 . C1 . 118.9(8) yes H31 . C3 . C4 . 119.282 no H31 . C3 . C2 . 119.282 no C4 . C3 . C2 . 121.4(8) yes C11 . C4 . C5 . 120.8(8) yes C11 . C4 . C3 . 120.3(8) yes C5 . C4 . C3 . 118.9(8) yes H51 . C5 . C6 . 118.656 no H51 . C5 . C4 . 118.656 no C6 . C5 . C4 . 122.7(8) yes C29 . C6 . C1 . 120.9(7) yes C29 . C6 . C5 . 121.6(8) yes C1 . C6 . C5 . 117.3(8) yes C10 . C7 . C9 . 110.2(9) yes C10 . C7 . C8 . 107.9(9) yes C9 . C7 . C8 . 107.3(9) yes C10 . C7 . C2 . 110.2(9) yes C9 . C7 . C2 . 109.4(9) yes C8 . C7 . C2 . 111.7(8) yes H83 . C8 . H82 . 109.476 no H83 . C8 . H81 . 109.476 no H82 . C8 . H81 . 109.476 no H83 . C8 . C7 . 109.467 no H82 . C8 . C7 . 109.467 no H81 . C8 . C7 . 109.467 no H93 . C9 . H92 . 109.476 no H93 . C9 . H91 . 109.476 no H92 . C9 . H91 . 109.476 no H93 . C9 . C7 . 109.467 no H92 . C9 . C7 . 109.467 no H91 . C9 . C7 . 109.467 no H103 . C10 . H102 . 109.476 no H103 . C10 . H101 . 109.476 no H102 . C10 . H101 . 109.476 no H103 . C10 . C7 . 109.467 no H102 . C10 . C7 . 109.467 no H101 . C10 . C7 . 109.467 no C14 . C11 . C13 . 109.6(9) yes C14 . C11 . C12 . 111.7(9) yes C13 . C11 . C12 . 107.6(9) yes C14 . C11 . C4 . 108.7(9) yes C13 . C11 . C4 . 109.2(9) yes C12 . C11 . C4 . 110.0(8) yes H123 . C12 . H122 . 109.476 no H123 . C12 . H121 . 109.476 no H122 . C12 . H121 . 109.476 no H123 . C12 . C11 . 109.467 no H122 . C12 . C11 . 109.467 no H121 . C12 . C11 . 109.467 no H133 . C13 . H132 . 109.476 no H133 . C13 . H131 . 109.476 no H132 . C13 . H131 . 109.476 no H133 . C13 . C11 . 109.467 no H132 . C13 . C11 . 109.467 no H131 . C13 . C11 . 109.467 no H143 . C14 . H142 . 109.476 no H143 . C14 . H141 . 109.476 no H142 . C14 . H141 . 109.476 no H143 . C14 . C11 . 109.467 no H142 . C14 . C11 . 109.467 no H141 . C14 . C11 . 109.467 no C106 . C101 . C102 . 117.6(8) yes C106 . C101 . O1 . 124.4(8) yes C102 . C101 . O1 . 118.0(8) yes C107 . C102 . C103 . 120.2(8) yes C107 . C102 . C101 . 120.8(8) yes C103 . C102 . C101 . 118.9(8) yes H1031 . C103 . C104 . 118.511 no H1031 . C103 . C102 . 118.510 no C104 . C103 . C102 . 123.0(9) yes C111 . C104 . C105 . 121.2(8) yes C111 . C104 . C103 . 121.2(8) yes C105 . C104 . C103 . 117.6(8) yes H1051 . C105 . C106 . 120.350 no H1051 . C105 . C104 . 120.350 no C106 . C105 . C104 . 119.3(9) yes C29 . C106 . C105 . 117.3(8) yes C29 . C106 . C101 . 119.2(8) yes C105 . C106 . C101 . 123.5(8) yes C110 . C107 . C109 . 107.8(9) yes C110 . C107 . C108 . 107.6(9) yes C109 . C107 . C108 . 109.0(9) yes C110 . C107 . C102 . 111.9(8) yes C109 . C107 . C102 . 110.7(9) yes C108 . C107 . C102 . 109.8(9) yes H1083 . C108 . H1082 . 109.476 no H1083 . C108 . H1081 . 109.476 no H1082 . C108 . H1081 . 109.476 no H1083 . C108 . C107 . 109.467 no H1082 . C108 . C107 . 109.467 no H1081 . C108 . C107 . 109.467 no H1093 . C109 . H1092 . 109.476 no H1093 . C109 . H1091 . 109.476 no H1092 . C109 . H1091 . 109.476 no H1093 . C109 . C107 . 109.467 no H1092 . C109 . C107 . 109.467 no H1091 . C109 . C107 . 109.467 no H1103 . C110 . H1102 . 109.476 no H1103 . C110 . H1101 . 109.476 no H1102 . C110 . H1101 . 109.476 no H1103 . C110 . C107 . 109.467 no H1102 . C110 . C107 . 109.467 no H1101 . C110 . C107 . 109.467 no C114 . C111 . C113 . 110.8(10) yes C114 . C111 . C112 . 108.1(10) yes C113 . C111 . C112 . 108.7(10) yes C114 . C111 . C104 . 107.3(9) yes C113 . C111 . C104 . 109.4(9) yes C112 . C111 . C104 . 112.6(9) yes H1123 . C112 . H1122 . 109.476 no H1123 . C112 . H1121 . 109.476 no H1122 . C112 . H1121 . 109.476 no H1123 . C112 . C111 . 109.467 no H1122 . C112 . C111 . 109.467 no H1121 . C112 . C111 . 109.467 no H1133 . C113 . H1132 . 109.476 no H1133 . C113 . H1131 . 109.476 no H1132 . C113 . H1131 . 109.476 no H1133 . C113 . C111 . 109.467 no H1132 . C113 . C111 . 109.467 no H1131 . C113 . C111 . 109.467 no H1143 . C114 . H1142 . 109.476 no H1143 . C114 . H1141 . 109.476 no H1142 . C114 . H1141 . 109.476 no H1143 . C114 . C111 . 109.467 no H1142 . C114 . C111 . 109.467 no H1141 . C114 . C111 . 109.467 no C20 . C15 . C16 . 117.3(8) yes C20 . C15 . O2 . 120.9(8) yes C16 . C15 . O2 . 121.7(8) yes C21 . C16 . C17 . 120.3(8) yes C21 . C16 . C15 . 120.8(8) yes C17 . C16 . C15 . 118.9(8) yes H171 . C17 . C18 . 118.534 no H171 . C17 . C16 . 118.534 no C18 . C17 . C16 . 122.9(8) yes C25 . C18 . C19 . 121.9(8) yes C25 . C18 . C17 . 119.4(8) yes C19 . C18 . C17 . 118.7(8) yes H191 . C19 . C20 . 120.393 no H191 . C19 . C18 . 120.393 no C20 . C19 . C18 . 119.2(8) yes C30 . C20 . C15 . 117.4(8) yes C30 . C20 . C19 . 118.6(8) yes C15 . C20 . C19 . 122.9(8) yes C24 . C21 . C23 . 107.1(9) yes C24 . C21 . C22 . 106.9(10) yes C23 . C21 . C22 . 111.6(10) yes C24 . C21 . C16 . 112.8(9) yes C23 . C21 . C16 . 108.4(9) yes C22 . C21 . C16 . 110.0(9) yes H223 . C22 . H222 . 109.476 no H223 . C22 . H221 . 109.476 no H222 . C22 . H221 . 109.476 no H223 . C22 . C21 . 109.467 no H222 . C22 . C21 . 109.467 no H221 . C22 . C21 . 109.467 no H233 . C23 . H232 . 109.476 no H233 . C23 . H231 . 109.476 no H232 . C23 . H231 . 109.476 no H233 . C23 . C21 . 109.467 no H232 . C23 . C21 . 109.467 no H231 . C23 . C21 . 109.467 no H243 . C24 . H242 . 109.476 no H243 . C24 . H241 . 109.476 no H242 . C24 . H241 . 109.476 no H243 . C24 . C21 . 109.467 no H242 . C24 . C21 . 109.467 no H241 . C24 . C21 . 109.467 no C28 . C25 . C27 . 108.9(10) yes C28 . C25 . C26 . 108.7(10) yes C27 . C25 . C26 . 110.5(10) yes C28 . C25 . C18 . 110.5(9) yes C27 . C25 . C18 . 108.0(9) yes C26 . C25 . C18 . 110.3(9) yes H263 . C26 . H262 . 109.476 no H263 . C26 . H261 . 109.476 no H262 . C26 . H261 . 109.476 no H263 . C26 . C25 . 109.467 no H262 . C26 . C25 . 109.467 no H261 . C26 . C25 . 109.467 no H273 . C27 . H272 . 109.476 no H273 . C27 . H271 . 109.476 no H272 . C27 . H271 . 109.476 no H273 . C27 . C25 . 109.467 no H272 . C27 . C25 . 109.467 no H271 . C27 . C25 . 109.467 no H283 . C28 . H282 . 109.476 no H283 . C28 . H281 . 109.476 no H282 . C28 . H281 . 109.476 no H283 . C28 . C25 . 109.467 no H282 . C28 . C25 . 109.467 no H281 . C28 . C25 . 109.467 no C120 . C115 . C116 . 119.7(8) yes C120 . C115 . O2 . 115.3(8) yes C116 . C115 . O2 . 123.3(8) yes C121 . C116 . C117 . 119.3(9) yes C121 . C116 . C115 . 120.7(8) yes C117 . C116 . C115 . 120.0(9) yes H1171 . C117 . C118 . 119.168 no H1171 . C117 . C116 . 119.168 no C118 . C117 . C116 . 121.7(9) yes C125 . C118 . C119 . 121.8(9) yes C125 . C118 . C117 . 119.6(9) yes C119 . C118 . C117 . 118.6(9) yes H1191 . C119 . C120 . 119.705 no H1191 . C119 . C118 . 119.705 no C120 . C119 . C118 . 120.6(9) yes C30 . C120 . C115 . 119.9(8) yes C30 . C120 . C119 . 120.8(8) yes C115 . C120 . C119 . 119.3(8) yes C124 . C121 . C123 . 107.7(11) yes C124 . C121 . C122 . 108.6(11) yes C123 . C121 . C122 . 112.0(11) yes C124 . C121 . C116 . 109.8(10) yes C123 . C121 . C116 . 110.1(10) yes C122 . C121 . C116 . 108.6(10) yes H1223 . C122 . H1222 . 109.476 no H1223 . C122 . H1221 . 109.476 no H1222 . C122 . H1221 . 109.476 no H1223 . C122 . C121 . 109.467 no H1222 . C122 . C121 . 109.467 no H1221 . C122 . C121 . 109.467 no H1233 . C123 . H1232 . 109.476 no H1233 . C123 . H1231 . 109.476 no H1232 . C123 . H1231 . 109.476 no H1233 . C123 . C121 . 109.467 no H1232 . C123 . C121 . 109.467 no H1231 . C123 . C121 . 109.467 no H1243 . C124 . H1242 . 109.476 no H1243 . C124 . H1241 . 109.476 no H1242 . C124 . H1241 . 109.476 no H1243 . C124 . C121 . 109.467 no H1242 . C124 . C121 . 109.467 no H1241 . C124 . C121 . 109.467 no C128 . C125 . C127 . 109.6(11) yes C128 . C125 . C126 . 107.9(11) yes C127 . C125 . C126 . 108.7(12) yes C128 . C125 . C118 . 112.6(10) yes C127 . C125 . C118 . 109.3(11) yes C126 . C125 . C118 . 108.7(11) yes H1263 . C126 . H1262 . 109.476 no H1263 . C126 . H1261 . 109.476 no H1262 . C126 . H1261 . 109.476 no H1263 . C126 . C125 . 109.467 no H1262 . C126 . C125 . 109.467 no H1261 . C126 . C125 . 109.467 no H1273 . C127 . H1272 . 109.476 no H1273 . C127 . H1271 . 109.476 no H1272 . C127 . H1271 . 109.476 no H1273 . C127 . C125 . 109.467 no H1272 . C127 . C125 . 109.467 no H1271 . C127 . C125 . 109.467 no H1283 . C128 . H1282 . 109.476 no H1283 . C128 . H1281 . 109.476 no H1282 . C128 . H1281 . 109.476 no H1283 . C128 . C125 . 109.467 no H1282 . C128 . C125 . 109.467 no H1281 . C128 . C125 . 109.467 no H292 . C29 . H291 . 109.467 no H292 . C29 . C6 . 108.274 no H291 . C29 . C6 . 108.274 no H292 . C29 . N2 . 108.274 no H291 . C29 . N2 . 108.274 no C6 . C29 . N2 . 114.2(7) yes H292 . C29 . H291 . 109.467 no H292 . C29 . C106 . 104.948 no H291 . C29 . C106 . 106.177 no H292 . C29 . N2 . 108.274 no H291 . C29 . N2 . 108.274 no C106 . C29 . N2 . 119.4(8) yes H302 . C30 . H301 . 109.467 no H302 . C30 . C20 . 108.967 no H301 . C30 . C20 . 108.967 no H302 . C30 . N2 . 108.967 no H301 . C30 . N2 . 108.967 no C20 . C30 . N2 . 111.5(7) yes H302 . C30 . H301 . 109.467 no H302 . C30 . C120 . 111.376 no H301 . C30 . C120 . 96.275 no H302 . C30 . N2 . 108.967 no H301 . C30 . N2 . 108.967 no C120 . C30 . N2 . 120.8(7) yes H312 . C31 . H311 . 109.467 no H312 . C31 . C32 . 108.573 no H311 . C31 . C32 . 108.573 no H312 . C31 . N2 . 108.573 no H311 . C31 . N2 . 108.573 no C32 . C31 . N2 . 113.0(5) yes C33 . C32 . N1 . 121.4(7) yes C33 . C32 . C31 . 121.0(6) yes N1 . C32 . C31 . 117.4(6) yes H331 . C33 . C34 . 120.330 no H331 . C33 . C32 . 120.330 no C34 . C33 . C32 . 119.3(7) yes H341 . C34 . C35 . 119.826 no H341 . C34 . C33 . 119.826 no C35 . C34 . C33 . 120.3(7) yes H351 . C35 . C36 . 120.882 no H351 . C35 . C34 . 120.882 no C36 . C35 . C34 . 118.2(7) yes H361 . C36 . N1 . 118.845 no H361 . C36 . C35 . 118.845 no N1 . C36 . C35 . 122.3(7) yes H371 . C37 . C38 . 118.108 no H371 . C37 . N3 . 118.108 no C38 . C37 . N3 . 123.8(8) yes H381 . C38 . C39 . 121.155 no H381 . C38 . C37 . 121.155 no C39 . C38 . C37 . 117.7(9) yes H391 . C39 . C40 . 120.318 no H391 . C39 . C38 . 120.317 no C40 . C39 . C38 . 119.4(7) yes H401 . C40 . C41 . 120.506 no H401 . C40 . C39 . 120.506 no C41 . C40 . C39 . 119.0(7) yes H411 . C41 . N3 . 118.698 no H411 . C41 . C40 . 118.698 no N3 . C41 . C40 . 122.6(7) yes C47 . C42 . C43 . 117.8(5) yes C47 . C42 . O3 . 119.5(5) yes C43 . C42 . O3 . 122.8(5) yes C48 . C43 . C44 . 121.6(6) yes C48 . C43 . C42 . 120.6(5) yes C44 . C43 . C42 . 117.8(6) yes H441 . C44 . C45 . 117.714 no H441 . C44 . C43 . 117.714 no C45 . C44 . C43 . 124.6(6) yes C52 . C45 . C46 . 121.3(6) yes C52 . C45 . C44 . 121.5(6) yes C46 . C45 . C44 . 117.2(6) yes H461 . C46 . C47 . 119.406 no H461 . C46 . C45 . 119.406 no C47 . C46 . C45 . 121.2(6) yes C70 . C47 . C46 . 119.9(5) yes C70 . C47 . C42 . 118.4(5) yes C46 . C47 . C42 . 121.5(5) yes C51 . C48 . C50 . 106.6(8) yes C51 . C48 . C49 . 107.5(8) yes C50 . C48 . C49 . 112.3(8) yes C51 . C48 . C43 . 111.2(6) yes C50 . C48 . C43 . 109.5(7) yes C49 . C48 . C43 . 109.7(7) yes H493 . C49 . H492 . 109.476 no H493 . C49 . H491 . 109.476 no H492 . C49 . H491 . 109.476 no H493 . C49 . C48 . 109.467 no H492 . C49 . C48 . 109.467 no H491 . C49 . C48 . 109.467 no H503 . C50 . H502 . 109.476 no H503 . C50 . H501 . 109.476 no H502 . C50 . H501 . 109.476 no H503 . C50 . C48 . 109.467 no H502 . C50 . C48 . 109.467 no H501 . C50 . C48 . 109.467 no H513 . C51 . H512 . 109.476 no H513 . C51 . H511 . 109.476 no H512 . C51 . H511 . 109.476 no H513 . C51 . C48 . 109.467 no H512 . C51 . C48 . 109.467 no H511 . C51 . C48 . 109.467 no C55 . C52 . C54 . 109.3(9) yes C55 . C52 . C53 . 110.4(9) yes C54 . C52 . C53 . 106.6(8) yes C55 . C52 . C45 . 110.5(8) yes C54 . C52 . C45 . 111.9(7) yes C53 . C52 . C45 . 108.1(7) yes C155 . C52 . C154 . 108.0(11) yes C155 . C52 . C153 . 109.4(11) yes C154 . C52 . C153 . 111.4(11) yes C155 . C52 . C45 . 109.1(9) yes C154 . C52 . C45 . 111.1(9) yes C153 . C52 . C45 . 107.8(8) yes H533 . C53 . H532 . 109.476 no H533 . C53 . H531 . 109.476 no H532 . C53 . H531 . 109.476 no H533 . C53 . C52 . 109.467 no H532 . C53 . C52 . 109.467 no H531 . C53 . C52 . 109.467 no H543 . C54 . H542 . 109.476 no H543 . C54 . H541 . 109.476 no H542 . C54 . H541 . 109.476 no H543 . C54 . C52 . 109.467 no H542 . C54 . C52 . 109.467 no H541 . C54 . C52 . 109.467 no H553 . C55 . H552 . 109.476 no H553 . C55 . H551 . 109.476 no H552 . C55 . H551 . 109.476 no H553 . C55 . C52 . 109.467 no H552 . C55 . C52 . 109.467 no H551 . C55 . C52 . 109.467 no H1533 . C153 . H1532 . 109.476 no H1533 . C153 . H1531 . 109.476 no H1532 . C153 . H1531 . 109.476 no H1533 . C153 . C52 . 109.467 no H1532 . C153 . C52 . 109.467 no H1531 . C153 . C52 . 109.467 no H1543 . C154 . H1542 . 109.476 no H1543 . C154 . H1541 . 109.476 no H1542 . C154 . H1541 . 109.476 no H1543 . C154 . C52 . 109.467 no H1542 . C154 . C52 . 109.467 no H1541 . C154 . C52 . 109.467 no H1553 . C155 . H1552 . 109.476 no H1553 . C155 . H1551 . 109.476 no H1552 . C155 . H1551 . 109.476 no H1553 . C155 . C52 . 109.467 no H1552 . C155 . C52 . 109.467 no H1551 . C155 . C52 . 109.467 no C61 . C56 . C57 . 119.1(5) yes C61 . C56 . O4 . 118.9(5) yes C57 . C56 . O4 . 122.0(5) yes C62 . C57 . C58 . 122.3(5) yes C62 . C57 . C56 . 120.4(5) yes C58 . C57 . C56 . 117.2(5) yes H581 . C58 . C59 . 117.539 no H581 . C58 . C57 . 117.539 no C59 . C58 . C57 . 124.9(5) yes C66 . C59 . C60 . 123.5(6) yes C66 . C59 . C58 . 120.1(6) yes C60 . C59 . C58 . 116.4(5) yes H601 . C60 . C61 . 119.070 no H601 . C60 . C59 . 119.070 no C61 . C60 . C59 . 121.9(5) yes C71 . C61 . C60 . 119.4(5) yes C71 . C61 . C56 . 119.9(5) yes C60 . C61 . C56 . 120.4(5) yes C65 . C62 . C64 . 107.9(6) yes C65 . C62 . C63 . 109.7(6) yes C64 . C62 . C63 . 107.2(6) yes C65 . C62 . C57 . 110.9(5) yes C64 . C62 . C57 . 111.7(5) yes C63 . C62 . C57 . 109.4(5) yes H633 . C63 . H632 . 109.476 no H633 . C63 . H631 . 109.476 no H632 . C63 . H631 . 109.476 no H633 . C63 . C62 . 109.467 no H632 . C63 . C62 . 109.467 no H631 . C63 . C62 . 109.467 no H643 . C64 . H642 . 109.476 no H643 . C64 . H641 . 109.476 no H642 . C64 . H641 . 109.476 no H643 . C64 . C62 . 109.467 no H642 . C64 . C62 . 109.467 no H641 . C64 . C62 . 109.467 no H653 . C65 . H652 . 109.476 no H653 . C65 . H651 . 109.476 no H652 . C65 . H651 . 109.476 no H653 . C65 . C62 . 109.467 no H652 . C65 . C62 . 109.467 no H651 . C65 . C62 . 109.467 no C69 . C66 . C68 . 104.7(8) yes C69 . C66 . C67 . 107.3(11) yes C68 . C66 . C67 . 114.0(10) yes C69 . C66 . C59 . 107.7(7) yes C68 . C66 . C59 . 109.6(6) yes C67 . C66 . C59 . 113.1(7) yes H673 . C67 . H672 . 109.476 no H673 . C67 . H671 . 109.476 no H672 . C67 . H671 . 109.476 no H673 . C67 . C66 . 109.467 no H672 . C67 . C66 . 109.467 no H671 . C67 . C66 . 109.467 no H683 . C68 . H682 . 109.476 no H683 . C68 . H681 . 109.476 no H682 . C68 . H681 . 109.476 no H683 . C68 . C66 . 109.467 no H682 . C68 . C66 . 109.467 no H681 . C68 . C66 . 109.467 no H693 . C69 . H692 . 109.476 no H693 . C69 . H691 . 109.476 no H692 . C69 . H691 . 109.476 no H693 . C69 . C66 . 109.467 no H692 . C69 . C66 . 109.467 no H691 . C69 . C66 . 109.467 no H702 . C70 . H701 . 109.467 no H702 . C70 . N5 . 108.028 no H701 . C70 . N5 . 108.028 no H702 . C70 . C47 . 108.028 no H701 . C70 . C47 . 108.028 no N5 . C70 . C47 . 115.2(5) yes H712 . C71 . H711 . 109.467 no H712 . C71 . N5 . 107.873 no H711 . C71 . N5 . 107.873 no H712 . C71 . C61 . 107.874 no H711 . C71 . C61 . 107.874 no N5 . C71 . C61 . 115.8(5) yes H722 . C72 . H721 . 109.467 no H722 . C72 . C73 . 108.203 no H721 . C72 . C73 . 108.203 no H722 . C72 . N5 . 108.203 no H721 . C72 . N5 . 108.203 no C73 . C72 . N5 . 114.5(4) yes C74 . C73 . N4 . 122.0(6) yes C74 . C73 . C72 . 120.8(5) yes N4 . C73 . C72 . 117.1(5) yes H741 . C74 . C75 . 119.999 no H741 . C74 . C73 . 119.999 no C75 . C74 . C73 . 120.0(6) yes H751 . C75 . C76 . 121.017 no H751 . C75 . C74 . 121.017 no C76 . C75 . C74 . 118.0(6) yes H761 . C76 . C77 . 120.738 no H761 . C76 . C75 . 120.738 no C77 . C76 . C75 . 118.5(6) yes H771 . C77 . N4 . 118.228 no H771 . C77 . C76 . 118.228 no N4 . C77 . C76 . 123.5(6) yes H781 . C78 . C79 . 118.827 no H781 . C78 . N6 . 118.827 no C79 . C78 . N6 . 122.3(8) yes H791 . C79 . C80 . 120.286 no H791 . C79 . C78 . 120.286 no C80 . C79 . C78 . 119.4(8) yes H801 . C80 . C81 . 121.012 no H801 . C80 . C79 . 121.012 no C81 . C80 . C79 . 118.0(8) yes H811 . C81 . C82 . 119.962 no H811 . C81 . C80 . 119.962 no C82 . C81 . C80 . 120.1(8) yes H821 . C82 . N6 . 118.729 no H821 . C82 . C81 . 118.729 no N6 . C82 . C81 . 122.5(7) yes H831 . C83 . C88 . 121.360 no H831 . C83 . C84 . 121.360 no C88 . C83 . C84 . 117.3(19) yes H841 . C84 . C85 . 115.155 no H841 . C84 . C83 . 115.155 no C85 . C84 . C83 . 129.7(14) yes H851 . C85 . C86 . 122.375 no H851 . C85 . C84 . 122.375 no C86 . C85 . C84 . 115.2(12) yes H861 . C86 . C87 . 126.361 no H861 . C86 . C85 . 126.361 no C87 . C86 . C85 . 107.3(12) yes H871 . C87 . C88 . 118.870 no H871 . C87 . C86 . 118.870 no C88 . C87 . C86 . 122.3(12) yes H881 . C88 . C83 . 115.917 no H881 . C88 . C87 . 115.917 no C83 . C88 . C87 . 128.2(17) yes H891 . C89 . C94 . 119.454 no H891 . C89 . C90 . 119.454 no C94 . C89 . C90 . 121.1(12) yes H901 . C90 . C91 . 121.096 no H901 . C90 . C89 . 121.096 no C91 . C90 . C89 . 117.8(12) yes H911 . C91 . C92 . 119.294 no H911 . C91 . C90 . 119.294 no C92 . C91 . C90 . 121.4(12) yes H921 . C92 . C93 . 118.891 no H921 . C92 . C91 . 118.891 no C93 . C92 . C91 . 122.2(12) yes H931 . C93 . C94 . 121.501 no H931 . C93 . C92 . 121.501 no C94 . C93 . C92 . 117.0(12) yes H941 . C94 . C93 . 119.801 no H941 . C94 . C89 . 119.801 no C93 . C94 . C89 . 120.4(12) yes H1891 . C189 . C194 . 120.504 no H1891 . C189 . C190 . 120.504 no C194 . C189 . C190 . 119.0(14) yes H1901 . C190 . C191 . 119.687 no H1901 . C190 . C189 . 119.687 no C191 . C190 . C189 . 120.6(14) yes H1911 . C191 . C192 . 120.195 no H1911 . C191 . C190 . 120.195 no C192 . C191 . C190 . 119.6(14) yes H1921 . C192 . C193 . 119.767 no H1921 . C192 . C191 . 119.766 no C193 . C192 . C191 . 120.5(14) yes H1931 . C193 . C194 . 119.627 no H1931 . C193 . C192 . 119.626 no C194 . C193 . C192 . 120.7(14) yes H1941 . C194 . C193 . 120.236 no H1941 . C194 . C189 . 120.236 no C193 . C194 . C189 . 119.5(14) yes H951 . C95 . C100 . 120.167 no H951 . C95 . C96 . 120.167 no C100 . C95 . C96 . 119.7(13) yes H961 . C96 . C97 . 119.994 no H961 . C96 . C95 . 119.994 no C97 . C96 . C95 . 120.0(13) yes H971 . C97 . C98 . 118.904 no H971 . C97 . C96 . 118.904 no C98 . C97 . C96 . 122.2(13) yes H981 . C98 . C99 . 121.761 no H981 . C98 . C97 . 121.760 no C99 . C98 . C97 . 116.5(13) yes H991 . C99 . C100 . 119.453 no H991 . C99 . C98 . 119.453 no C100 . C99 . C98 . 121.1(13) yes H1001 . C100 . C95 . 119.724 no H1001 . C100 . C99 . 119.724 no C95 . C100 . C99 . 120.6(13) yes H1951 . C195 . C200 . 120.022 no H1951 . C195 . C196 . 120.022 no C200 . C195 . C196 . 120.0(15) yes H1961 . C196 . C197 . 119.885 no H1961 . C196 . C195 . 119.885 no C197 . C196 . C195 . 120.2(15) yes H1971 . C197 . C198 . 119.883 no H1971 . C197 . C196 . 119.883 no C198 . C197 . C196 . 120.2(15) yes H1981 . C198 . C199 . 120.053 no H1981 . C198 . C197 . 120.053 no C199 . C198 . C197 . 119.9(15) yes H1991 . C199 . C200 . 119.857 no H1991 . C199 . C198 . 119.857 no C200 . C199 . C198 . 120.3(15) yes H2001 . C200 . C199 . 120.304 no H2001 . C200 . C195 . 120.304 no C199 . C200 . C195 . 119.4(15) yes loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag La1 . N3 . 2.714(6) yes La1 . N2 . 2.739(5) yes La1 . N1 . 2.673(5) yes La1 . O2 . 2.270(5) yes La1 . O1 . 2.281(4) yes La1 . Cl2 . 2.9312(14) yes La1 . Cl1 . 2.8871(15) yes La2 . N6 . 2.690(5) yes La2 . N5 . 2.740(4) yes La2 . N4 . 2.669(5) yes La2 . O4 . 2.262(4) yes La2 . O3 . 2.282(4) yes La2 . Cl2 . 2.8802(15) yes La2 . Cl1 . 2.9410(14) yes O1 . C1 . 1.373(10) yes O1 . C101 . 1.339(10) yes O2 . C15 . 1.380(10) yes O2 . C115 . 1.315(11) yes O3 . C42 . 1.330(7) yes O4 . C56 . 1.337(6) yes N1 . C36 . 1.363(9) yes N1 . C32 . 1.338(9) yes N2 . C31 . 1.484(8) yes N2 . C30 . 1.503(10) yes N2 . C29 . 1.487(8) yes N3 . C41 . 1.351(8) yes N3 . C37 . 1.343(10) yes N4 . C77 . 1.350(8) yes N4 . C73 . 1.338(7) yes N5 . C72 . 1.476(7) yes N5 . C71 . 1.499(7) yes N5 . C70 . 1.502(7) yes N6 . C82 . 1.346(9) yes N6 . C78 . 1.336(9) yes C1 . C6 . 1.418(12) yes C1 . C2 . 1.427(12) yes C2 . C7 . 1.546(12) yes C2 . C3 . 1.409(12) yes C3 . H31 . 1.000 no C3 . C4 . 1.396(12) yes C4 . C11 . 1.556(12) yes C4 . C5 . 1.386(13) yes C5 . H51 . 1.000 no C5 . C6 . 1.426(12) yes C6 . C29 . 1.660(11) yes C7 . C10 . 1.530(13) yes C7 . C9 . 1.543(14) yes C7 . C8 . 1.529(13) yes C8 . H83 . 1.000 no C8 . H82 . 1.000 no C8 . H81 . 1.000 no C9 . H93 . 1.000 no C9 . H92 . 1.000 no C9 . H91 . 1.000 no C10 . H103 . 1.000 no C10 . H102 . 1.000 no C10 . H101 . 1.000 no C11 . C14 . 1.544(14) yes C11 . C13 . 1.531(14) yes C11 . C12 . 1.570(14) yes C12 . H123 . 1.000 no C12 . H122 . 1.000 no C12 . H121 . 1.000 no C13 . H133 . 1.000 no C13 . H132 . 1.000 no C13 . H131 . 1.000 no C14 . H143 . 1.000 no C14 . H142 . 1.000 no C14 . H141 . 1.000 no C101 . C106 . 1.392(12) yes C101 . C102 . 1.396(12) yes C102 . C107 . 1.551(12) yes C102 . C103 . 1.387(12) yes C103 . H1031 . 1.000 no C103 . C104 . 1.396(13) yes C104 . C111 . 1.562(13) yes C104 . C105 . 1.394(13) yes C105 . H1051 . 1.000 no C105 . C106 . 1.372(13) yes C106 . C29 . 1.361(11) yes C107 . C110 . 1.536(13) yes C107 . C109 . 1.524(14) yes C107 . C108 . 1.541(13) yes C108 . H1083 . 1.000 no C108 . H1082 . 1.000 no C108 . H1081 . 1.000 no C109 . H1093 . 1.000 no C109 . H1092 . 1.000 no C109 . H1091 . 1.000 no C110 . H1103 . 1.000 no C110 . H1102 . 1.000 no C110 . H1101 . 1.000 no C111 . C114 . 1.549(15) yes C111 . C113 . 1.545(14) yes C111 . C112 . 1.535(14) yes C112 . H1123 . 1.000 no C112 . H1122 . 1.000 no C112 . H1121 . 1.000 no C113 . H1133 . 1.000 no C113 . H1132 . 1.000 no C113 . H1131 . 1.000 no C114 . H1143 . 1.000 no C114 . H1142 . 1.000 no C114 . H1141 . 1.000 no C15 . C20 . 1.402(12) yes C15 . C16 . 1.410(12) yes C16 . C21 . 1.558(13) yes C16 . C17 . 1.395(13) yes C17 . H171 . 1.000 no C17 . C18 . 1.395(13) yes C18 . C25 . 1.543(12) yes C18 . C19 . 1.374(13) yes C19 . H191 . 1.000 no C19 . C20 . 1.402(12) yes C20 . C30 . 1.436(11) yes C21 . C24 . 1.543(14) yes C21 . C23 . 1.531(14) yes C21 . C22 . 1.538(14) yes C22 . H223 . 1.000 no C22 . H222 . 1.000 no C22 . H221 . 1.000 no C23 . H233 . 1.000 no C23 . H232 . 1.000 no C23 . H231 . 1.000 no C24 . H243 . 1.000 no C24 . H242 . 1.000 no C24 . H241 . 1.000 no C25 . C28 . 1.543(12) yes C25 . C27 . 1.50(2) yes C25 . C26 . 1.519(14) yes C26 . H263 . 1.000 no C26 . H262 . 1.000 no C26 . H261 . 1.000 no C27 . H273 . 1.000 no C27 . H272 . 1.000 no C27 . H271 . 1.000 no C28 . H283 . 1.000 no C28 . H282 . 1.000 no C28 . H281 . 1.000 no C115 . C120 . 1.401(13) yes C115 . C116 . 1.411(13) yes C116 . C121 . 1.554(13) yes C116 . C117 . 1.382(13) yes C117 . H1171 . 1.000 no C117 . C118 . 1.403(14) yes C118 . C125 . 1.564(13) yes C118 . C119 . 1.399(14) yes C119 . H1191 . 1.000 no C119 . C120 . 1.424(13) yes C120 . C30 . 1.590(12) yes C121 . C124 . 1.58(2) yes C121 . C123 . 1.53(2) yes C121 . C122 . 1.54(2) yes C122 . H1223 . 1.000 no C122 . H1222 . 1.000 no C122 . H1221 . 1.000 no C123 . H1233 . 1.000 no C123 . H1232 . 1.000 no C123 . H1231 . 1.000 no C124 . H1243 . 1.000 no C124 . H1242 . 1.000 no C124 . H1241 . 1.000 no C125 . C128 . 1.51(2) yes C125 . C127 . 1.55(3) yes C125 . C126 . 1.55(3) yes C126 . H1263 . 1.000 no C126 . H1262 . 1.000 no C126 . H1261 . 1.000 no C127 . H1273 . 1.000 no C127 . H1272 . 1.000 no C127 . H1271 . 1.000 no C128 . H1283 . 1.000 no C128 . H1282 . 1.000 no C128 . H1281 . 1.000 no C29 . H292 . 1.000 no C29 . H291 . 1.000 no C29 . H292 . 1.000 no C29 . H291 . 1.000 no C30 . H302 . 1.000 no C30 . H301 . 1.000 no C30 . H302 . 1.000 no C30 . H301 . 1.000 no C31 . H312 . 1.000 no C31 . H311 . 1.000 no C31 . C32 . 1.515(9) yes C32 . C33 . 1.415(10) yes C33 . H331 . 1.000 no C33 . C34 . 1.348(12) yes C34 . H341 . 1.000 no C34 . C35 . 1.383(13) yes C35 . H351 . 1.000 no C35 . C36 . 1.388(10) yes C36 . H361 . 1.000 no C37 . H371 . 1.000 no C37 . C38 . 1.372(12) yes C38 . H381 . 1.000 no C38 . C39 . 1.398(15) yes C39 . H391 . 1.000 no C39 . C40 . 1.379(15) yes C40 . H401 . 1.000 no C40 . C41 . 1.375(10) yes C41 . H411 . 1.000 no C42 . C47 . 1.412(8) yes C42 . C43 . 1.433(8) yes C43 . C48 . 1.540(9) yes C43 . C44 . 1.391(9) yes C44 . H441 . 1.000 no C44 . C45 . 1.384(9) yes C45 . C52 . 1.538(8) yes C45 . C46 . 1.385(9) yes C46 . H461 . 1.000 no C46 . C47 . 1.393(8) yes C47 . C70 . 1.513(8) yes C48 . C51 . 1.547(11) yes C48 . C50 . 1.546(15) yes C48 . C49 . 1.510(14) yes C49 . H493 . 1.000 no C49 . H492 . 1.000 no C49 . H491 . 1.000 no C50 . H503 . 1.000 no C50 . H502 . 1.000 no C50 . H501 . 1.000 no C51 . H513 . 1.000 no C51 . H512 . 1.000 no C51 . H511 . 1.000 no C52 . C55 . 1.540(15) yes C52 . C54 . 1.551(13) yes C52 . C53 . 1.509(13) yes C52 . C155 . 1.533(16) yes C52 . C154 . 1.557(16) yes C52 . C153 . 1.517(15) yes C53 . H533 . 1.000 no C53 . H532 . 1.000 no C53 . H531 . 1.000 no C54 . H543 . 1.000 no C54 . H542 . 1.000 no C54 . H541 . 1.000 no C55 . H553 . 1.000 no C55 . H552 . 1.000 no C55 . H551 . 1.000 no C153 . H1533 . 1.000 no C153 . H1532 . 1.000 no C153 . H1531 . 1.000 no C154 . H1543 . 1.000 no C154 . H1542 . 1.000 no C154 . H1541 . 1.000 no C155 . H1553 . 1.000 no C155 . H1552 . 1.000 no C155 . H1551 . 1.000 no C56 . C61 . 1.401(8) yes C56 . C57 . 1.434(8) yes C57 . C62 . 1.532(9) yes C57 . C58 . 1.383(8) yes C58 . H581 . 1.000 no C58 . C59 . 1.396(9) yes C59 . C66 . 1.539(8) yes C59 . C60 . 1.390(9) yes C60 . H601 . 1.000 no C60 . C61 . 1.399(7) yes C61 . C71 . 1.523(8) yes C62 . C65 . 1.526(10) yes C62 . C64 . 1.538(9) yes C62 . C63 . 1.538(9) yes C63 . H633 . 1.000 no C63 . H632 . 1.000 no C63 . H631 . 1.000 no C64 . H643 . 1.000 no C64 . H642 . 1.000 no C64 . H641 . 1.000 no C65 . H653 . 1.000 no C65 . H652 . 1.000 no C65 . H651 . 1.000 no C66 . C69 . 1.557(17) yes C66 . C68 . 1.538(12) yes C66 . C67 . 1.469(13) yes C67 . H673 . 1.000 no C67 . H672 . 1.000 no C67 . H671 . 1.000 no C68 . H683 . 1.000 no C68 . H682 . 1.000 no C68 . H681 . 1.000 no C69 . H693 . 1.000 no C69 . H692 . 1.000 no C69 . H691 . 1.000 no C70 . H702 . 1.000 no C70 . H701 . 1.000 no C71 . H712 . 1.000 no C71 . H711 . 1.000 no C72 . H722 . 1.000 no C72 . H721 . 1.000 no C72 . C73 . 1.502(8) yes C73 . C74 . 1.388(8) yes C74 . H741 . 1.000 no C74 . C75 . 1.386(10) yes C75 . H751 . 1.000 no C75 . C76 . 1.397(11) yes C76 . H761 . 1.000 no C76 . C77 . 1.377(9) yes C77 . H771 . 1.000 no C78 . H781 . 1.000 no C78 . C79 . 1.383(12) yes C79 . H791 . 1.000 no C79 . C80 . 1.375(15) yes C80 . H801 . 1.000 no C80 . C81 . 1.373(14) yes C81 . H811 . 1.000 no C81 . C82 . 1.362(11) yes C82 . H821 . 1.000 no C83 . H831 . 1.000 no C83 . C88 . 1.22(2) yes C83 . C84 . 1.316(17) yes C84 . H841 . 1.000 no C84 . C85 . 1.313(17) yes C85 . H851 . 1.000 no C85 . C86 . 1.62(3) yes C86 . H861 . 1.000 no C86 . C87 . 1.50(3) yes C87 . H871 . 1.000 no C87 . C88 . 1.306(19) yes C88 . H881 . 1.000 no C89 . H891 . 1.000 no C89 . C94 . 1.393(16) yes C89 . C90 . 1.342(16) yes C90 . H901 . 1.000 no C90 . C91 . 1.349(16) yes C91 . H911 . 1.000 no C91 . C92 . 1.380(16) yes C92 . H921 . 1.000 no C92 . C93 . 1.324(16) yes C93 . H931 . 1.000 no C93 . C94 . 1.388(16) yes C94 . H941 . 1.000 no C189 . H1891 . 1.000 no C189 . C194 . 1.402(19) yes C189 . C190 . 1.404(19) yes C190 . H1901 . 1.000 no C190 . C191 . 1.383(19) yes C191 . H1911 . 1.000 no C191 . C192 . 1.373(19) yes C192 . H1921 . 1.000 no C192 . C193 . 1.389(19) yes C193 . H1931 . 1.000 no C193 . C194 . 1.376(19) yes C194 . H1941 . 1.000 no C95 . H951 . 1.000 no C95 . C100 . 1.342(17) yes C95 . C96 . 1.348(17) yes C96 . H961 . 1.000 no C96 . C97 . 1.376(17) yes C97 . H971 . 1.000 no C97 . C98 . 1.357(17) yes C98 . H981 . 1.000 no C98 . C99 . 1.385(17) yes C99 . H991 . 1.000 no C99 . C100 . 1.376(17) yes C100 . H1001 . 1.000 no C195 . H1951 . 1.000 no C195 . C200 . 1.388(19) yes C195 . C196 . 1.383(19) yes C196 . H1961 . 1.000 no C196 . C197 . 1.387(19) yes C197 . H1971 . 1.000 no C197 . C198 . 1.363(19) yes C198 . H1981 . 1.000 no C198 . C199 . 1.397(19) yes C199 . H1991 . 1.000 no C199 . C200 . 1.384(19) yes C200 . H2001 . 1.000 no loop_ _oxford_twin_element_scale_factors 0.5403(10)0.4597(10)