# Supplementary Material (ESI) for New Journal of Chemistry # This journal is © The Royal Society of Chemistry and # The Centre National de la Recherche Scientifique, 2002 data_global _audit_creation_date 'Jule 25, 2000' _audit_creation_method 'SHELXL97 and manual editing' _journal_coden_Cambridge 440 loop_ _publ_author_name 'Bohumir Gruner' 'J. Baca' 'Ivana Cisarova' 'Jean-Francois Dozol' 'J. Plesek' 'J. Rais' 'P. Selucky' 'C. Vinas' _publ_contact_author_name 'Dr Bohumir Gruner' _publ_contact_author_address ; Syntheses Institute of Inorganic Chemistry, Academy of Sciences of the Czech Republic Institute of Inorganic Chemistry AS Rez near Prague Czech Republic 250 68 CZECH REPUBLIC ; _publ_contact_author_email GRUNER@IIC.CAS.CZ _publ_requested_journal 'New Journal of Chemistry' _publ_section_title ; Cobaltacarboranes based on the closo-commo-[(1,2-C~2~B~9~H~11~)~2~-3- Co]^-^ ion bearing CMPO groups as the strong selective extraction agents for separation of the lanthanide and actinide cations from highly acidic nuclear waste solutions. ; _publ_section_exptl_refinement ; All hydrogen atoms were put into calculated position and refined as riding on their pivot atoms. Crystal suffered by disorder at least one borane cage, as indicated by large temperature factors, however, other it's positions can not be distinguished because of accuracy of data (the crystal diffracted hardly up to 24. degree of theta). Also position of atoms of dichlormethane are only partially occupied, but the disorder can not be solved as well. In the void area of unit cell, several residual peaks can be found with rather high electron density. They did not afford suitable distances for hydrogen bounds to support idea, that they belong to partially occupied positions of water molecules. Since several other solvents were present during crystallization, it was preferred to left these residuals unresolved. ; _publ_section_references ; Altomare, A., Cascarano, G., Giacovazzo, C., Guagliardi, A., Burla, M.C., Polidori, G. & Camalli, M. (1994). J. Appl. Cryst. 27, p. 435. Hooft, R.W. (1998). COLLECT. Nonius BV, Delft, The Netherlands. Otwinowski, Z. & Minor, W. (1997). Methods Enzymol. 276, 307--326. Sheldrick, G. M. (1997). SHELXL97. University of Gottingen, Germany. Spek, A.L. (1999). PLATON. Version 1999. Utrecht University, The Netherlands. ; data_grcmpo _database_code_CSD 190859 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C93.50 H151 B54 Cl Co3 La N3 O15 P3' _chemical_formula_weight 2584.97 _chemical_compound_source 'synthesized by the authors' 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' 'B' 'B' 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'P' 'P' 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Co' 'Co' 0.3494 0.9721 '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' 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 15.0120(2) _cell_length_b 16.2310(3) _cell_length_c 31.7030(5) _cell_angle_alpha 88.9600(8) _cell_angle_beta 86.8770(9) _cell_angle_gamma 84.1900(9) _cell_volume 7673.0(2) _cell_formula_units_Z 2 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 195309 _cell_measurement_theta_min 1 _cell_measurement_theta_max 24.1 _exptl_crystal_description bar _exptl_crystal_colour orange _exptl_crystal_size_max 0.4 _exptl_crystal_size_mid 0.075 _exptl_crystal_size_min 0.025 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.119 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2646 _exptl_absorpt_coefficient_mu 0.688 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71070 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Nonius KappaCCD area detector' _diffrn_measurement_method '\f and \w scans to fill the Ewald sphere' _diffrn_detector_area_resol_mean 9.091 _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 99772 _diffrn_reflns_av_R_equivalents 0.0650 _diffrn_reflns_av_sigmaI/netI 0.0863 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -36 _diffrn_reflns_limit_l_max 36 _diffrn_reflns_theta_min 1.81 _diffrn_reflns_theta_max 24.12 _reflns_number_total 24235 _reflns_number_gt 17262 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)' _computing_cell_refinement 'COLLECT and DENZO' _computing_data_reduction 'COLLECT and DENZO' _computing_structure_solution 'SIR92 (Altomare et al., 1994)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1130P)^2^+43.9558P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 24235 _refine_ls_number_parameters 1558 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1299 _refine_ls_R_factor_gt 0.0828 _refine_ls_wR_factor_ref 0.2559 _refine_ls_wR_factor_gt 0.2254 _refine_ls_goodness_of_fit_ref 1.115 _refine_ls_restrained_S_all 1.115 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group La1 La 0.02706(3) 0.07642(3) 0.225009(15) 0.02835(16) Uani 1 1 d . . . Co1A Co 0.18396(8) 0.14819(8) 0.45413(4) 0.0401(3) Uani 1 1 d . . . Co2B Co -0.22289(7) 0.52690(7) 0.19211(4) 0.0373(3) Uani 1 1 d . . . Co3C Co 0.37600(7) 0.25432(7) 0.08789(4) 0.0358(3) Uani 1 1 d . . . C11 C 0.3192(6) 0.1255(7) 0.4530(3) 0.053(3) Uani 1 1 d . . . H11 H 0.3410 0.1521 0.4819 0.064 Uiso 1 1 calc R . . C12 C 0.2689(6) 0.0427(6) 0.4541(3) 0.047(2) Uani 1 1 d . . . H12 H 0.2545 0.0099 0.4839 0.057 Uiso 1 1 calc R . . B14 B 0.2837(7) 0.1933(8) 0.4137(3) 0.050(3) Uani 1 1 d . . . H14 H 0.2809 0.2613 0.4141 0.060 Uiso 1 1 calc R . . B15 B 0.3894(7) 0.1289(9) 0.4099(4) 0.060(3) Uani 1 1 d . . . H15 H 0.4533 0.1567 0.4089 0.072 Uiso 1 1 calc R . . B16 B 0.3786(7) 0.0338(9) 0.4369(4) 0.061(3) Uani 1 1 d . . . H16 H 0.4336 -0.0004 0.4535 0.074 Uiso 1 1 calc R . . B17 B 0.1920(7) 0.0443(7) 0.4156(3) 0.041(2) Uani 1 1 d . . . H17 H 0.1291 0.0148 0.4175 0.050 Uiso 1 1 calc R . . B18 B 0.2019(7) 0.1403(7) 0.3861(3) 0.040(2) Uani 1 1 d . . . B19 B 0.3186(7) 0.1357(8) 0.3674(3) 0.049(3) Uani 1 1 d . . . H19 H 0.3368 0.1676 0.3377 0.059 Uiso 1 1 calc R . . B112 B 0.2625(7) 0.0451(7) 0.3680(3) 0.047(3) Uani 1 1 d . . . H112 H 0.2437 0.0169 0.3390 0.056 Uiso 1 1 calc R . . B110 B 0.3767(7) 0.0407(9) 0.3815(4) 0.057(3) Uani 1 1 d . . . H110 H 0.4317 0.0111 0.3610 0.068 Uiso 1 1 calc R . . B111 B 0.3004(7) -0.0175(8) 0.4116(3) 0.052(3) Uani 1 1 d . . . H111 H 0.3051 -0.0855 0.4114 0.063 Uiso 1 1 calc R . . C21 C 0.1580(6) 0.1533(6) 0.5183(3) 0.051(2) Uani 1 1 d . . . H21 H 0.2135 0.1160 0.5330 0.062 Uiso 1 1 calc R . . C22 C 0.1721(8) 0.2418(6) 0.4973(3) 0.058(3) Uani 1 1 d . . . H22 H 0.2375 0.2669 0.4972 0.069 Uiso 1 1 calc R . . B24 B 0.0827(7) 0.1046(7) 0.4929(3) 0.044(3) Uani 1 1 d . . . H24 H 0.0835 0.0371 0.4901 0.052 Uiso 1 1 calc R . . B25 B 0.0542(8) 0.1526(8) 0.5427(4) 0.057(3) Uani 1 1 d . . . H25 H 0.0388 0.1161 0.5712 0.068 Uiso 1 1 calc R . . B26 B 0.1136(10) 0.2400(9) 0.5456(4) 0.068(4) Uani 1 1 d . . . H26 H 0.1370 0.2608 0.5756 0.082 Uiso 1 1 calc R . . B27 B 0.1062(8) 0.2626(7) 0.4547(3) 0.050(3) Uani 1 1 d . . . H27 H 0.1222 0.3008 0.4269 0.060 Uiso 1 1 calc R . . B28 B 0.0447(7) 0.1730(7) 0.4519(3) 0.044(3) Uani 1 1 d . . . H28 H 0.0189 0.1520 0.4225 0.053 Uiso 1 1 calc R . . B29 B -0.0194(8) 0.1680(7) 0.5019(4) 0.054(3) Uani 1 1 d . . . H29 H -0.0846 0.1423 0.5040 0.065 Uiso 1 1 calc R . . B210 B -0.0007(9) 0.2518(8) 0.5335(4) 0.061(3) Uani 1 1 d . . . H210 H -0.0536 0.2806 0.5554 0.074 Uiso 1 1 calc R . . B211 B 0.0783(10) 0.3115(9) 0.5054(4) 0.066(4) Uani 1 1 d . . . H211 H 0.0787 0.3786 0.5094 0.079 Uiso 1 1 calc R . . B212 B -0.0048(9) 0.2667(8) 0.4775(4) 0.060(3) Uani 1 1 d . . . H212 H -0.0599 0.3058 0.4634 0.072 Uiso 1 1 calc R . . C31 C -0.2611(6) 0.5688(5) 0.2508(3) 0.045(2) Uani 1 1 d . . . H31 H -0.2770 0.6362 0.2477 0.055 Uiso 1 1 calc R . . C32 C -0.3262(6) 0.5042(5) 0.2338(3) 0.043(2) Uani 1 1 d . . . H32 H -0.3886 0.5257 0.2185 0.052 Uiso 1 1 calc R . . B34 B -0.1504(7) 0.5294(6) 0.2464(3) 0.044(3) Uani 1 1 d . . . H34 H -0.0926 0.5657 0.2412 0.053 Uiso 1 1 calc R . . B35 B -0.2161(8) 0.5329(7) 0.2962(3) 0.049(3) Uani 1 1 d . . . H35 H -0.2008 0.5727 0.3221 0.058 Uiso 1 1 calc R . . B36 B -0.3274(8) 0.5196(6) 0.2872(4) 0.050(3) Uani 1 1 d . . . H36 H -0.3840 0.5499 0.3065 0.060 Uiso 1 1 calc R . . B37 B -0.2653(6) 0.4141(6) 0.2167(3) 0.035(2) Uani 1 1 d . . . H37 H -0.2830 0.3737 0.1916 0.042 Uiso 1 1 calc R . . B38 B -0.1484(6) 0.4267(6) 0.2253(3) 0.036(2) Uani 1 1 d . . . B39 B -0.1454(7) 0.4411(6) 0.2818(3) 0.044(3) Uani 1 1 d . . . H39 H -0.0846 0.4203 0.2985 0.053 Uiso 1 1 calc R . . B310 B -0.2548(8) 0.4359(7) 0.3062(4) 0.050(3) Uani 1 1 d . . . H310 H -0.2638 0.4108 0.3384 0.060 Uiso 1 1 calc R . . B311 B -0.3300(7) 0.4195(7) 0.2657(4) 0.050(3) Uani 1 1 d . . . H311 H -0.3889 0.3849 0.2711 0.060 Uiso 1 1 calc R . . B312 B -0.2174(6) 0.3706(6) 0.2627(3) 0.038(2) Uani 1 1 d . . . H312 H -0.2035 0.3032 0.2668 0.046 Uiso 1 1 calc R . . C41 C -0.2787(6) 0.5157(5) 0.1352(3) 0.044(2) Uani 1 1 d . . . H41 H -0.3269 0.4692 0.1399 0.052 Uiso 1 1 calc R . . C42 C -0.3027(8) 0.6088(6) 0.1542(4) 0.063(3) Uani 1 1 d . . . H42 H -0.3658 0.6289 0.1721 0.076 Uiso 1 1 calc R . . B44 B -0.1703(6) 0.4869(6) 0.1346(3) 0.033(2) Uani 1 1 d . . . H44 H -0.1422 0.4221 0.1380 0.040 Uiso 1 1 calc R . . B45 B -0.2224(7) 0.5161(7) 0.0874(4) 0.048(3) Uani 1 1 d . . . H45 H -0.2292 0.4730 0.0617 0.057 Uiso 1 1 calc R . . B46 B -0.3075(8) 0.5944(7) 0.1004(4) 0.054(3) Uani 1 1 d . . . H46 H -0.3700 0.6024 0.0836 0.065 Uiso 1 1 calc R . . B47 B -0.2033(8) 0.6472(6) 0.1675(4) 0.050(3) Uani 1 1 d . . . H47 H -0.1981 0.6923 0.1925 0.060 Uiso 1 1 calc R . . B48 B -0.1158(7) 0.5671(6) 0.1546(3) 0.044(3) Uani 1 1 d . . . H48 H -0.0524 0.5592 0.1708 0.053 Uiso 1 1 calc R . . B49 B -0.1169(8) 0.5501(7) 0.0994(4) 0.049(3) Uani 1 1 d . . . H49 H -0.0544 0.5293 0.0813 0.059 Uiso 1 1 calc R . . B410 B -0.2045(8) 0.6205(7) 0.0772(4) 0.055(3) Uani 1 1 d . . . H410 H -0.1981 0.6461 0.0450 0.067 Uiso 1 1 calc R . . B411 B -0.2584(9) 0.6767(7) 0.1195(4) 0.060(3) Uani 1 1 d . . . H411 H -0.2895 0.7402 0.1145 0.072 Uiso 1 1 calc R . . B412 B -0.1404(8) 0.6528(7) 0.1192(4) 0.052(3) Uani 1 1 d . . . H412 H -0.0937 0.7004 0.1138 0.063 Uiso 1 1 calc R . . C51 C 0.4989(6) 0.2935(6) 0.0933(3) 0.050(2) Uani 1 1 d . . . H51 H 0.5457 0.2574 0.0711 0.060 Uiso 1 1 calc R . . C52 C 0.4247(6) 0.3669(6) 0.0773(4) 0.056(3) Uani 1 1 d . . . H52 H 0.4190 0.3829 0.0436 0.067 Uiso 1 1 calc R . . B54 B 0.4612(6) 0.2436(7) 0.1382(4) 0.045(3) Uani 1 1 d . . . H54 H 0.4802 0.1787 0.1473 0.054 Uiso 1 1 calc R . . B55 B 0.5399(8) 0.3199(8) 0.1394(4) 0.064(4) Uani 1 1 d . . . H55 H 0.6090 0.3024 0.1485 0.077 Uiso 1 1 calc R . . B56 B 0.5172(8) 0.3958(8) 0.0989(5) 0.073(4) Uani 1 1 d . . . H56 H 0.5701 0.4271 0.0817 0.088 Uiso 1 1 calc R . . B57 B 0.3292(7) 0.3722(6) 0.1103(4) 0.054(3) Uani 1 1 d . . . H57 H 0.2604 0.3911 0.1010 0.064 Uiso 1 1 calc R . . B58 B 0.3495(6) 0.2945(7) 0.1515(4) 0.044(3) Uani 1 1 d . . . B59 B 0.4476(7) 0.3245(7) 0.1768(4) 0.057(3) Uani 1 1 d . . . H59 H 0.4563 0.3113 0.2106 0.068 Uiso 1 1 calc R . . B510 B 0.4828(8) 0.4169(8) 0.1527(5) 0.070(4) Uani 1 1 d . . . H510 H 0.5135 0.4624 0.1711 0.083 Uiso 1 1 calc R . . B511 B 0.4088(9) 0.4463(8) 0.1104(5) 0.074(4) Uani 1 1 d . . . H511 H 0.3917 0.5111 0.1006 0.089 Uiso 1 1 calc R . . B512 B 0.3639(7) 0.4039(7) 0.1584(4) 0.055(3) Uani 1 1 d . . . H512 H 0.3180 0.4422 0.1801 0.067 Uiso 1 1 calc R . . C61 C 0.2499(6) 0.2229(6) 0.0792(3) 0.043(2) Uani 1 1 d . . . H61 H 0.2018 0.2597 0.1005 0.051 Uiso 1 1 calc R . . C62 C 0.3003(5) 0.2619(5) 0.0362(3) 0.040(2) Uani 1 1 d . . . H62 H 0.2870 0.3279 0.0278 0.048 Uiso 1 1 calc R . . B64 B 0.3223(6) 0.1410(6) 0.0997(3) 0.032(2) Uani 1 1 d . . . H64 H 0.3241 0.1212 0.1330 0.038 Uiso 1 1 calc R . . B65 B 0.2297(6) 0.1232(6) 0.0680(3) 0.036(2) Uani 1 1 d . . . H65 H 0.1715 0.0946 0.0822 0.043 Uiso 1 1 calc R . . B66 B 0.2157(6) 0.2010(6) 0.0289(3) 0.040(2) Uani 1 1 d . . . H66 H 0.1496 0.2236 0.0175 0.049 Uiso 1 1 calc R . . B67 B 0.4012(6) 0.2121(6) 0.0264(3) 0.035(2) Uani 1 1 d . . . H67 H 0.4579 0.2419 0.0117 0.042 Uiso 1 1 calc R . . B68 B 0.4215(6) 0.1352(6) 0.0641(3) 0.037(2) Uani 1 1 d . . . H68 H 0.4885 0.1122 0.0741 0.045 Uiso 1 1 calc R . . B69 B 0.3359(7) 0.0670(6) 0.0579(3) 0.037(2) Uani 1 1 d . . . H69 H 0.3477 0.0004 0.0653 0.045 Uiso 1 1 calc R . . B610 B 0.2710(7) 0.1017(7) 0.0151(3) 0.045(3) Uani 1 1 d . . . H610 H 0.2411 0.0583 -0.0048 0.054 Uiso 1 1 calc R . . B611 B 0.3143(7) 0.1943(7) -0.0058(3) 0.044(3) Uani 1 1 d . . . H611 H 0.3127 0.2124 -0.0394 0.053 Uiso 1 1 calc R . . B612 B 0.3877(7) 0.1118(7) 0.0125(3) 0.044(3) Uani 1 1 d . . . H612 H 0.4338 0.0753 -0.0098 0.053 Uiso 1 1 calc R . . P1 P 0.03094(14) -0.09135(13) 0.30769(7) 0.0336(5) Uani 1 1 d . . . O1A O -0.0422(4) 0.0892(3) 0.29893(18) 0.0365(13) Uani 1 1 d . . . O2A O 0.0438(4) -0.0567(3) 0.26415(17) 0.0363(13) Uani 1 1 d . . . O11A O 0.1363(4) 0.1726(3) 0.35824(17) 0.0384(14) Uani 1 1 d . . . C12A C 0.1237(6) 0.2581(6) 0.3453(3) 0.047(2) Uani 1 1 d . . . H12A H 0.1377 0.2626 0.3151 0.056 Uiso 1 1 calc R . . H12B H 0.1645 0.2892 0.3597 0.056 Uiso 1 1 calc R . . C13A C 0.0291(6) 0.2946(5) 0.3551(3) 0.043(2) Uani 1 1 d . . . H13A H 0.0171 0.2961 0.3855 0.052 Uiso 1 1 calc R . . H13B H 0.0212 0.3509 0.3442 0.052 Uiso 1 1 calc R . . O14A O -0.0324(4) 0.2464(3) 0.33659(18) 0.0405(14) Uani 1 1 d . . . C15A C -0.1179(6) 0.2504(5) 0.3598(3) 0.044(2) Uani 1 1 d . . . H15A H -0.1546 0.3006 0.3523 0.053 Uiso 1 1 calc R . . H15B H -0.1095 0.2509 0.3899 0.053 Uiso 1 1 calc R . . C16A C -0.1631(5) 0.1752(5) 0.3487(3) 0.039(2) Uani 1 1 d . . . H16A H -0.2233 0.1794 0.3619 0.047 Uiso 1 1 calc R . . H16B H -0.1682 0.1740 0.3183 0.047 Uiso 1 1 calc R . . N17A N -0.1136(4) 0.0979(4) 0.3626(2) 0.0338(16) Uani 1 1 d . . . C18A C -0.0515(5) 0.0608(5) 0.3353(3) 0.0327(19) Uani 1 1 d . . . C19A C 0.0114(5) -0.0128(5) 0.3487(2) 0.0358(19) Uani 1 1 d . . . H19A H -0.0139 -0.0375 0.3741 0.043 Uiso 1 1 calc R . . H19B H 0.0682 0.0061 0.3553 0.043 Uiso 1 1 calc R . . C20A C -0.1334(5) 0.0715(6) 0.4060(3) 0.039(2) Uani 1 1 d . . . H20A H -0.1385 0.1193 0.4242 0.047 Uiso 1 1 calc R . . H20B H -0.0841 0.0332 0.4152 0.047 Uiso 1 1 calc R . . C21A C -0.2198(5) 0.0296(5) 0.4108(3) 0.037(2) Uani 1 1 d . . . C22A C -0.2291(6) -0.0419(5) 0.3882(3) 0.041(2) Uani 1 1 d . . . H22A H -0.1827 -0.0635 0.3697 0.050 Uiso 1 1 calc R . . C23A C -0.3076(6) -0.0810(6) 0.3933(3) 0.052(2) Uani 1 1 d . . . H23A H -0.3134 -0.1290 0.3785 0.062 Uiso 1 1 calc R . . C24A C -0.3768(6) -0.0478(7) 0.4204(3) 0.055(3) Uani 1 1 d . . . H24A H -0.4294 -0.0735 0.4237 0.066 Uiso 1 1 calc R . . C25A C -0.3681(6) 0.0232(6) 0.4424(3) 0.050(2) Uani 1 1 d . . . H25A H -0.4149 0.0454 0.4605 0.060 Uiso 1 1 calc R . . C26A C -0.2900(6) 0.0610(6) 0.4376(3) 0.046(2) Uani 1 1 d . . . H26A H -0.2845 0.1086 0.4527 0.055 Uiso 1 1 calc R . . C30A C 0.1273(5) -0.1569(5) 0.3229(3) 0.038(2) Uani 1 1 d . . . C31A C 0.1441(6) -0.1765(6) 0.3646(3) 0.049(2) Uani 1 1 d . . . H31A H 0.1053 -0.1541 0.3863 0.059 Uiso 1 1 calc R . . C32A C 0.2185(7) -0.2293(7) 0.3741(4) 0.063(3) Uani 1 1 d . . . H32A H 0.2296 -0.2428 0.4021 0.075 Uiso 1 1 calc R . . C33A C 0.2765(7) -0.2621(7) 0.3419(4) 0.070(3) Uani 1 1 d . . . H33A H 0.3262 -0.2984 0.3480 0.084 Uiso 1 1 calc R . . C34A C 0.2607(8) -0.2410(8) 0.3013(4) 0.077(4) Uani 1 1 d . . . H34A H 0.3013 -0.2614 0.2799 0.093 Uiso 1 1 calc R . . C35A C 0.1859(6) -0.1899(6) 0.2910(3) 0.057(3) Uani 1 1 d . . . H35A H 0.1750 -0.1777 0.2629 0.069 Uiso 1 1 calc R . . C40A C -0.0637(5) -0.1512(5) 0.3095(3) 0.035(2) Uani 1 1 d . . . C41A C -0.0722(6) -0.2181(5) 0.3370(3) 0.044(2) Uani 1 1 d . . . H41A H -0.0280 -0.2338 0.3558 0.053 Uiso 1 1 calc R . . C42A C -0.1469(6) -0.2609(6) 0.3362(3) 0.047(2) Uani 1 1 d . . . H42A H -0.1531 -0.3055 0.3545 0.057 Uiso 1 1 calc R . . C43A C -0.2123(6) -0.2380(6) 0.3083(3) 0.047(2) Uani 1 1 d . . . H43A H -0.2624 -0.2672 0.3080 0.057 Uiso 1 1 calc R . . C44A C -0.2043(6) -0.1726(6) 0.2809(3) 0.053(3) Uani 1 1 d . . . H44A H -0.2488 -0.1578 0.2621 0.064 Uiso 1 1 calc R . . C45A C -0.1294(6) -0.1281(6) 0.2812(3) 0.043(2) Uani 1 1 d . . . H45A H -0.1236 -0.0836 0.2627 0.052 Uiso 1 1 calc R . . P2 P -0.21976(13) 0.09743(13) 0.20922(7) 0.0310(5) Uani 1 1 d . . . O1B O -0.0510(3) 0.1508(3) 0.16403(17) 0.0335(13) Uani 1 1 d . . . O2B O -0.1363(3) 0.0552(3) 0.22660(17) 0.0331(13) Uani 1 1 d . . . O11B O -0.0786(3) 0.3743(3) 0.20449(18) 0.0366(13) Uani 1 1 d . . . C12B C 0.0119(5) 0.3944(5) 0.2003(3) 0.040(2) Uani 1 1 d . . . H12C H 0.0488 0.3573 0.2181 0.048 Uiso 1 1 calc R . . H12D H 0.0146 0.4505 0.2098 0.048 Uiso 1 1 calc R . . C13B C 0.0484(6) 0.3871(5) 0.1553(3) 0.042(2) Uani 1 1 d . . . H13C H 0.0186 0.4304 0.1380 0.051 Uiso 1 1 calc R . . H13D H 0.1121 0.3931 0.1537 0.051 Uiso 1 1 calc R . . O14B O 0.0326(4) 0.3055(4) 0.13962(18) 0.0402(14) Uani 1 1 d . . . C15B C 0.0086(5) 0.3071(5) 0.0966(3) 0.038(2) Uani 1 1 d . . . H15C H 0.0616 0.3093 0.0779 0.046 Uiso 1 1 calc R . . H15D H -0.0325 0.3557 0.0913 0.046 Uiso 1 1 calc R . . C16B C -0.0357(5) 0.2292(5) 0.0887(3) 0.037(2) Uani 1 1 d . . . H16C H -0.0465 0.2263 0.0589 0.044 Uiso 1 1 calc R . . H16D H 0.0043 0.1810 0.0961 0.044 Uiso 1 1 calc R . . N17B N -0.1223(4) 0.2283(4) 0.1141(2) 0.0307(15) Uani 1 1 d . . . C18B C -0.1213(5) 0.1889(5) 0.1516(3) 0.0297(18) Uani 1 1 d . . . C19B C -0.2052(5) 0.1937(5) 0.1805(3) 0.0310(18) Uani 1 1 d . . . H19C H -0.2569 0.2080 0.1637 0.037 Uiso 1 1 calc R . . H19D H -0.2030 0.2376 0.2006 0.037 Uiso 1 1 calc R . . C20B C -0.1997(5) 0.2780(5) 0.0967(3) 0.0344(19) Uani 1 1 d . . . H20C H -0.1798 0.3288 0.0847 0.041 Uiso 1 1 calc R . . H20D H -0.2433 0.2930 0.1196 0.041 Uiso 1 1 calc R . . C21B C -0.2453(5) 0.2349(5) 0.0631(3) 0.035(2) Uani 1 1 d . . . C22B C -0.2645(6) 0.1545(6) 0.0676(3) 0.048(2) Uani 1 1 d . . . H22B H -0.2457 0.1236 0.0911 0.058 Uiso 1 1 calc R . . C23B C -0.3118(6) 0.1182(7) 0.0377(4) 0.059(3) Uani 1 1 d . . . H23B H -0.3246 0.0635 0.0411 0.071 Uiso 1 1 calc R . . C24B C -0.3399(6) 0.1647(7) 0.0025(3) 0.059(3) Uani 1 1 d . . . H24B H -0.3732 0.1416 -0.0173 0.070 Uiso 1 1 calc R . . C25B C -0.3186(7) 0.2439(7) -0.0027(3) 0.063(3) Uani 1 1 d . . . H25B H -0.3346 0.2741 -0.0268 0.076 Uiso 1 1 calc R . . C26B C -0.2728(6) 0.2794(6) 0.0281(3) 0.051(2) Uani 1 1 d . . . H26B H -0.2606 0.3342 0.0249 0.061 Uiso 1 1 calc R . . C30B C -0.3051(5) 0.1245(5) 0.2498(3) 0.0325(19) Uani 1 1 d . . . C31B C -0.3060(6) 0.0739(6) 0.2859(3) 0.046(2) Uani 1 1 d . . . H31B H -0.2638 0.0281 0.2881 0.056 Uiso 1 1 calc R . . C32B C -0.3703(6) 0.0924(6) 0.3186(3) 0.056(3) Uani 1 1 d . . . H32B H -0.3708 0.0589 0.3427 0.067 Uiso 1 1 calc R . . C33B C -0.4332(6) 0.1597(6) 0.3155(3) 0.047(2) Uani 1 1 d . . . H33B H -0.4764 0.1713 0.3373 0.056 Uiso 1 1 calc R . . C34B C -0.4319(6) 0.2098(6) 0.2801(3) 0.046(2) Uani 1 1 d . . . H34B H -0.4742 0.2555 0.2782 0.055 Uiso 1 1 calc R . . C35B C -0.3679(5) 0.1928(5) 0.2470(3) 0.042(2) Uani 1 1 d . . . H35B H -0.3674 0.2272 0.2233 0.050 Uiso 1 1 calc R . . C40B C -0.2645(5) 0.0316(5) 0.1733(3) 0.0346(19) Uani 1 1 d . . . C41B C -0.2128(6) -0.0392(6) 0.1590(4) 0.057(3) Uani 1 1 d . . . H41B H -0.1555 -0.0522 0.1685 0.069 Uiso 1 1 calc R . . C42B C -0.2462(7) -0.0904(7) 0.1305(4) 0.078(4) Uani 1 1 d . . . H42B H -0.2113 -0.1378 0.1210 0.094 Uiso 1 1 calc R . . C43B C -0.3306(6) -0.0716(7) 0.1162(4) 0.061(3) Uani 1 1 d . . . H43B H -0.3522 -0.1060 0.0968 0.073 Uiso 1 1 calc R . . C44B C -0.3835(6) -0.0024(6) 0.1301(3) 0.045(2) Uani 1 1 d . . . H44B H -0.4406 0.0099 0.1203 0.054 Uiso 1 1 calc R . . C45B C -0.3512(6) 0.0487(5) 0.1589(3) 0.041(2) Uani 1 1 d . . . H45B H -0.3873 0.0950 0.1688 0.049 Uiso 1 1 calc R . . P3 P 0.09585(13) -0.08531(13) 0.14452(6) 0.0293(5) Uani 1 1 d . . . O1C O 0.1787(3) -0.0024(3) 0.21217(17) 0.0336(13) Uani 1 1 d . . . O2C O 0.0272(3) -0.0258(3) 0.16711(17) 0.0337(13) Uani 1 1 d . . . O11C O 0.2806(4) 0.2598(4) 0.17593(19) 0.0425(15) Uani 1 1 d . . . C12C C 0.2804(6) 0.2613(6) 0.2214(3) 0.049(2) Uani 1 1 d . . . H12E H 0.2203 0.2550 0.2330 0.059 Uiso 1 1 calc R . . H12F H 0.2962 0.3148 0.2300 0.059 Uiso 1 1 calc R . . C13C C 0.3444(6) 0.1945(6) 0.2393(3) 0.046(2) Uani 1 1 d . . . H13E H 0.4025 0.1947 0.2245 0.055 Uiso 1 1 calc R . . H13F H 0.3515 0.2055 0.2689 0.055 Uiso 1 1 calc R . . O14C O 0.3129(4) 0.1147(4) 0.23571(19) 0.0452(15) Uani 1 1 d . . . C15C C 0.3808(6) 0.0499(6) 0.2439(3) 0.047(2) Uani 1 1 d . . . H15E H 0.3994 0.0542 0.2726 0.057 Uiso 1 1 calc R . . H15F H 0.4325 0.0548 0.2247 0.057 Uiso 1 1 calc R . . C16C C 0.3458(6) -0.0336(6) 0.2384(3) 0.044(2) Uani 1 1 d . . . H16E H 0.3912 -0.0769 0.2465 0.052 Uiso 1 1 calc R . . H16F H 0.2932 -0.0372 0.2572 0.052 Uiso 1 1 calc R . . N17C N 0.3222(4) -0.0484(4) 0.1949(2) 0.0356(16) Uani 1 1 d . . . C18C C 0.2355(5) -0.0322(5) 0.1853(3) 0.0310(18) Uani 1 1 d . . . C19C C 0.2085(5) -0.0519(5) 0.1421(2) 0.0320(18) Uani 1 1 d . . . H19E H 0.2507 -0.0954 0.1300 0.038 Uiso 1 1 calc R . . H19F H 0.2101 -0.0032 0.1240 0.038 Uiso 1 1 calc R . . C20C C 0.3947(5) -0.0676(6) 0.1627(3) 0.039(2) Uani 1 1 d . . . H20E H 0.4499 -0.0517 0.1732 0.047 Uiso 1 1 calc R . . H20F H 0.3818 -0.0341 0.1377 0.047 Uiso 1 1 calc R . . C21C C 0.4095(5) -0.1567(5) 0.1501(3) 0.039(2) Uani 1 1 d . . . C22C C 0.4569(6) -0.1750(6) 0.1116(3) 0.051(2) Uani 1 1 d . . . H22C H 0.4742 -0.1319 0.0943 0.061 Uiso 1 1 calc R . . C23C C 0.4782(7) -0.2558(7) 0.0990(4) 0.064(3) Uani 1 1 d . . . H23C H 0.5100 -0.2676 0.0734 0.077 Uiso 1 1 calc R . . C24C C 0.4511(7) -0.3195(7) 0.1253(4) 0.068(3) Uani 1 1 d . . . H24C H 0.4648 -0.3745 0.1174 0.082 Uiso 1 1 calc R . . C25C C 0.4047(7) -0.3012(7) 0.1627(4) 0.063(3) Uani 1 1 d . . . H25C H 0.3867 -0.3439 0.1801 0.075 Uiso 1 1 calc R . . C26C C 0.3841(6) -0.2197(6) 0.1750(3) 0.051(2) Uani 1 1 d . . . H26C H 0.3526 -0.2082 0.2006 0.062 Uiso 1 1 calc R . . C30C C 0.1012(5) -0.1863(5) 0.1687(3) 0.038(2) Uani 1 1 d . . . C31C C 0.0333(7) -0.2030(6) 0.1983(3) 0.054(3) Uani 1 1 d . . . H31C H -0.0105 -0.1607 0.2063 0.065 Uiso 1 1 calc R . . C32C C 0.0295(8) -0.2812(7) 0.2160(4) 0.068(3) Uani 1 1 d . . . H32C H -0.0168 -0.2923 0.2353 0.082 Uiso 1 1 calc R . . C33C C 0.0955(8) -0.3413(7) 0.2042(4) 0.068(3) Uani 1 1 d . . . H33C H 0.0946 -0.3936 0.2166 0.082 Uiso 1 1 calc R . . C34C C 0.1635(7) -0.3280(7) 0.1749(4) 0.073(3) Uani 1 1 d . . . H34C H 0.2071 -0.3706 0.1670 0.088 Uiso 1 1 calc R . . C35C C 0.1653(7) -0.2486(6) 0.1571(4) 0.059(3) Uani 1 1 d . . . H35C H 0.2107 -0.2382 0.1371 0.071 Uiso 1 1 calc R . . C40C C 0.0679(5) -0.0985(5) 0.0908(3) 0.0343(19) Uani 1 1 d . . . C41C C 0.1182(6) -0.0804(6) 0.0550(3) 0.047(2) Uani 1 1 d . . . H41C H 0.1750 -0.0631 0.0572 0.057 Uiso 1 1 calc R . . C42C C 0.0848(7) -0.0879(7) 0.0161(3) 0.058(3) Uani 1 1 d . . . H42C H 0.1190 -0.0748 -0.0080 0.070 Uiso 1 1 calc R . . C43C C 0.0021(6) -0.1143(6) 0.0118(3) 0.051(3) Uani 1 1 d . . . H43C H -0.0203 -0.1169 -0.0149 0.061 Uiso 1 1 calc R . . C44C C -0.0485(7) -0.1372(8) 0.0475(3) 0.071(3) Uani 1 1 d . . . H44C H -0.1041 -0.1568 0.0450 0.085 Uiso 1 1 calc R . . C45C C -0.0140(7) -0.1300(7) 0.0862(3) 0.064(3) Uani 1 1 d . . . H45C H -0.0462 -0.1467 0.1102 0.076 Uiso 1 1 calc R . . O1W O 0.1264(3) 0.1648(3) 0.17670(17) 0.0352(13) Uani 1 1 d . . . O2W O -0.0304(4) 0.2250(3) 0.24745(18) 0.0402(14) Uani 1 1 d . . . O3W O 0.1419(3) 0.1157(4) 0.27603(17) 0.0395(14) Uani 1 1 d . . . C1D C 0.0964(11) 0.6544(10) 0.0530(5) 0.038(4) Uani 0.50 1 d P . . H1D1 H 0.0510 0.6559 0.0760 0.046 Uiso 0.50 1 calc PR . . H1D2 H 0.1159 0.7094 0.0496 0.046 Uiso 0.50 1 calc PR . . Cl1D Cl 0.0509(3) 0.6270(4) 0.00717(15) 0.0606(14) Uani 0.50 1 d P . . Cl2D Cl 0.1881(2) 0.5841(3) 0.06580(14) 0.0780(18) Uani 0.50 1 d P . . C1S C 0.5216(2) 0.7541(3) 0.29181(14) 0.094(4) Uani 1 1 d R . . H1S H 0.5014 0.7111 0.3083 0.112 Uiso 1 1 calc R . . C2S C 0.5225(2) 0.8322(3) 0.30905(14) 0.086(4) Uani 1 1 d R . . H2S H 0.5028 0.8413 0.3371 0.103 Uiso 1 1 calc R . . C3S C 0.5527(2) 0.8965(3) 0.28445(14) 0.092(5) Uani 1 1 d R . . H3S H 0.5533 0.9487 0.2960 0.110 Uiso 1 1 calc R . . C4S C 0.5822(2) 0.8827(3) 0.24259(14) 0.080(4) Uani 1 1 d R . . H4S H 0.6024 0.9258 0.2261 0.096 Uiso 1 1 calc R . . C5S C 0.5813(2) 0.8047(3) 0.22535(14) 0.096(5) Uani 1 1 d R . . H5S H 0.6010 0.7955 0.1973 0.115 Uiso 1 1 calc R . . C6S C 0.5511(2) 0.7404(3) 0.24996(14) 0.066(3) Uani 1 1 d R . . H6S H 0.5505 0.6882 0.2384 0.079 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 La1 0.0225(3) 0.0316(3) 0.0304(3) 0.0001(2) -0.00150(18) 0.00010(18) Co1A 0.0384(7) 0.0530(8) 0.0305(7) -0.0009(5) -0.0025(5) -0.0118(6) Co2B 0.0380(7) 0.0281(6) 0.0452(7) -0.0009(5) -0.0014(5) -0.0005(5) Co3C 0.0249(6) 0.0335(6) 0.0486(7) 0.0042(5) 0.0004(5) -0.0028(5) C11 0.035(5) 0.089(8) 0.038(5) 0.000(5) -0.007(4) -0.020(5) C12 0.035(5) 0.068(7) 0.040(5) 0.006(5) -0.007(4) -0.010(4) B14 0.049(6) 0.079(8) 0.027(6) 0.010(5) -0.002(5) -0.028(6) B15 0.035(6) 0.103(10) 0.045(7) 0.003(7) 0.003(5) -0.019(6) B16 0.031(6) 0.102(10) 0.049(7) 0.005(7) -0.004(5) 0.005(6) B17 0.033(5) 0.053(7) 0.037(6) -0.002(5) -0.006(4) 0.001(5) B18 0.042(6) 0.049(6) 0.028(5) -0.001(5) 0.001(4) -0.010(5) B19 0.036(6) 0.079(8) 0.033(6) 0.006(5) 0.000(4) -0.012(5) B112 0.040(6) 0.064(7) 0.035(6) -0.005(5) -0.013(5) 0.008(5) B110 0.033(6) 0.094(10) 0.043(7) -0.005(6) 0.002(5) -0.001(6) B111 0.041(6) 0.072(8) 0.041(6) -0.004(6) -0.009(5) 0.010(6) C21 0.052(6) 0.068(7) 0.035(5) 0.004(5) -0.006(4) -0.008(5) C22 0.078(7) 0.060(7) 0.037(6) -0.005(5) -0.004(5) -0.017(5) B24 0.041(6) 0.050(7) 0.038(6) 0.001(5) 0.009(5) -0.006(5) B25 0.057(7) 0.070(8) 0.041(7) 0.000(6) 0.010(5) 0.006(6) B26 0.092(10) 0.085(10) 0.027(6) -0.009(6) -0.002(6) -0.003(8) B27 0.069(8) 0.046(7) 0.034(6) -0.004(5) 0.002(5) -0.007(6) B28 0.040(6) 0.050(7) 0.042(6) 0.001(5) 0.002(5) -0.002(5) B29 0.047(7) 0.060(8) 0.053(7) 0.008(6) 0.009(5) -0.001(6) B210 0.080(9) 0.058(8) 0.040(7) -0.003(6) 0.014(6) 0.012(6) B211 0.094(10) 0.069(9) 0.034(7) -0.007(6) 0.008(6) -0.014(7) B212 0.070(8) 0.069(8) 0.039(7) -0.002(6) -0.001(6) 0.007(6) C31 0.056(6) 0.032(5) 0.047(6) -0.011(4) -0.003(4) 0.002(4) C32 0.037(5) 0.043(5) 0.050(6) -0.003(4) 0.004(4) -0.003(4) B34 0.053(7) 0.029(6) 0.049(7) -0.005(5) -0.001(5) -0.001(5) B35 0.065(7) 0.038(6) 0.041(6) -0.006(5) 0.003(5) -0.001(5) B36 0.066(7) 0.031(6) 0.048(7) -0.004(5) 0.011(6) 0.007(5) B37 0.033(5) 0.023(5) 0.048(6) 0.004(4) 0.000(4) 0.004(4) B38 0.038(6) 0.027(5) 0.043(6) 0.002(4) -0.007(4) 0.002(4) B39 0.054(7) 0.035(6) 0.045(6) -0.006(5) -0.005(5) -0.002(5) B310 0.066(8) 0.041(6) 0.041(6) -0.002(5) 0.009(5) 0.004(5) B311 0.044(6) 0.041(6) 0.063(8) 0.003(5) 0.013(5) -0.001(5) B312 0.036(5) 0.029(5) 0.049(6) -0.001(5) 0.004(5) 0.000(4) C41 0.041(5) 0.037(5) 0.052(6) 0.000(4) -0.004(4) 0.002(4) C42 0.069(7) 0.047(6) 0.071(8) 0.007(5) -0.005(6) 0.007(5) B44 0.028(5) 0.033(5) 0.038(6) 0.001(4) -0.003(4) 0.002(4) B45 0.052(7) 0.046(7) 0.043(6) 0.001(5) -0.009(5) 0.008(5) B46 0.057(7) 0.047(7) 0.055(7) 0.000(6) -0.015(6) 0.011(6) B47 0.073(8) 0.026(6) 0.053(7) 0.000(5) -0.007(6) -0.008(5) B48 0.047(6) 0.036(6) 0.052(7) 0.010(5) 0.000(5) -0.014(5) B49 0.053(7) 0.037(6) 0.055(7) 0.009(5) -0.002(5) 0.004(5) B410 0.059(7) 0.041(7) 0.062(8) 0.013(6) 0.000(6) 0.008(5) B411 0.078(9) 0.038(6) 0.060(8) 0.005(6) -0.006(6) 0.007(6) B412 0.068(8) 0.031(6) 0.058(8) 0.010(5) -0.004(6) -0.010(5) C51 0.031(5) 0.053(6) 0.067(7) 0.000(5) 0.005(4) -0.013(4) C52 0.045(6) 0.038(5) 0.085(8) 0.006(5) 0.003(5) -0.011(4) B54 0.026(5) 0.052(7) 0.058(7) -0.005(5) -0.003(5) -0.010(5) B55 0.038(6) 0.073(9) 0.084(10) -0.021(7) 0.005(6) -0.021(6) B56 0.050(7) 0.050(8) 0.124(13) -0.007(8) 0.002(7) -0.028(6) B57 0.030(6) 0.034(6) 0.096(10) -0.003(6) 0.000(6) -0.003(5) B58 0.026(5) 0.047(6) 0.060(7) -0.012(5) -0.003(5) -0.001(5) B59 0.036(6) 0.059(8) 0.080(9) -0.020(7) -0.001(6) -0.017(5) B510 0.038(7) 0.061(8) 0.112(12) -0.029(8) 0.007(7) -0.020(6) B511 0.055(8) 0.049(8) 0.120(12) -0.015(8) 0.011(8) -0.023(6) B512 0.035(6) 0.046(7) 0.086(9) -0.017(6) 0.004(6) -0.009(5) C61 0.032(5) 0.047(5) 0.049(6) 0.005(4) 0.000(4) -0.008(4) C62 0.034(5) 0.039(5) 0.045(5) 0.014(4) -0.003(4) 0.003(4) B64 0.021(5) 0.036(5) 0.037(6) 0.004(4) -0.003(4) 0.001(4) B65 0.031(5) 0.039(6) 0.040(6) 0.000(5) -0.003(4) -0.007(4) B66 0.030(5) 0.050(6) 0.040(6) 0.001(5) -0.006(4) 0.006(5) B67 0.024(5) 0.038(6) 0.041(6) 0.010(4) 0.003(4) 0.004(4) B68 0.031(5) 0.039(6) 0.041(6) 0.005(5) -0.001(4) -0.002(4) B69 0.047(6) 0.032(5) 0.031(5) 0.001(4) -0.001(4) 0.003(4) B610 0.051(6) 0.047(6) 0.035(6) 0.003(5) -0.007(5) 0.000(5) B611 0.047(6) 0.051(7) 0.031(6) 0.009(5) 0.007(5) 0.003(5) B612 0.041(6) 0.049(6) 0.040(6) 0.005(5) 0.004(5) 0.008(5) P1 0.0313(11) 0.0334(12) 0.0354(13) 0.0024(10) -0.0023(9) -0.0005(9) O1A 0.036(3) 0.032(3) 0.040(4) 0.003(3) 0.000(3) 0.000(2) O2A 0.041(3) 0.031(3) 0.035(3) 0.003(3) 0.004(3) 0.000(2) O11A 0.042(3) 0.040(3) 0.034(3) 0.001(3) -0.005(3) -0.009(3) C12A 0.058(6) 0.047(6) 0.037(5) -0.003(4) -0.003(4) -0.013(5) C13A 0.053(6) 0.034(5) 0.042(5) -0.002(4) -0.008(4) -0.004(4) O14A 0.043(3) 0.038(3) 0.041(3) -0.004(3) -0.005(3) -0.003(3) C15A 0.047(5) 0.041(5) 0.043(5) -0.008(4) 0.008(4) 0.002(4) C16A 0.032(5) 0.045(5) 0.040(5) 0.000(4) 0.002(4) 0.003(4) N17A 0.030(4) 0.040(4) 0.029(4) 0.003(3) 0.006(3) 0.000(3) C18A 0.025(4) 0.034(5) 0.040(5) 0.000(4) -0.003(4) -0.007(4) C19A 0.035(5) 0.045(5) 0.028(5) 0.004(4) -0.001(4) -0.004(4) C20A 0.036(5) 0.048(5) 0.033(5) -0.001(4) 0.001(4) 0.001(4) C21A 0.031(5) 0.044(5) 0.034(5) 0.005(4) -0.003(4) -0.001(4) C22A 0.041(5) 0.048(6) 0.036(5) 0.004(4) -0.002(4) -0.005(4) C23A 0.044(6) 0.052(6) 0.061(7) 0.001(5) -0.003(5) -0.011(5) C24A 0.033(5) 0.076(8) 0.057(6) 0.015(6) -0.006(5) -0.014(5) C25A 0.035(5) 0.070(7) 0.045(6) -0.001(5) 0.007(4) -0.006(5) C26A 0.046(6) 0.054(6) 0.036(5) -0.002(4) 0.007(4) -0.001(5) C30A 0.026(4) 0.040(5) 0.048(6) 0.004(4) -0.004(4) 0.000(4) C31A 0.036(5) 0.050(6) 0.059(7) 0.004(5) -0.007(4) 0.010(4) C32A 0.052(6) 0.067(7) 0.067(7) 0.016(6) -0.020(6) 0.009(5) C33A 0.039(6) 0.076(8) 0.090(9) 0.025(7) -0.005(6) 0.017(5) C34A 0.057(7) 0.085(9) 0.081(9) 0.010(7) 0.012(6) 0.022(6) C35A 0.038(5) 0.061(7) 0.068(7) 0.010(5) 0.003(5) 0.016(5) C40A 0.032(5) 0.036(5) 0.036(5) -0.007(4) -0.006(4) 0.004(4) C41A 0.053(6) 0.041(5) 0.039(5) -0.001(4) -0.011(4) -0.007(4) C42A 0.058(6) 0.040(5) 0.047(6) 0.003(4) -0.004(5) -0.022(5) C43A 0.046(6) 0.042(6) 0.056(6) -0.017(5) 0.000(5) -0.014(4) C44A 0.037(5) 0.049(6) 0.076(7) -0.001(5) -0.021(5) -0.004(4) C45A 0.038(5) 0.042(5) 0.049(6) 0.004(4) -0.008(4) 0.002(4) P2 0.0225(10) 0.0313(12) 0.0386(13) 0.0016(9) -0.0002(9) -0.0006(9) O1B 0.025(3) 0.037(3) 0.038(3) 0.006(3) -0.004(2) 0.000(2) O2B 0.023(3) 0.035(3) 0.041(3) 0.006(3) -0.002(2) 0.000(2) O11B 0.027(3) 0.034(3) 0.049(4) 0.000(3) 0.000(3) -0.003(2) C12B 0.030(5) 0.037(5) 0.053(6) 0.002(4) -0.006(4) -0.004(4) C13B 0.034(5) 0.037(5) 0.057(6) 0.003(4) -0.001(4) -0.010(4) O14B 0.034(3) 0.047(4) 0.040(4) 0.006(3) -0.006(3) -0.001(3) C15B 0.018(4) 0.049(5) 0.046(5) 0.010(4) -0.002(4) 0.003(4) C16B 0.030(5) 0.045(5) 0.033(5) 0.000(4) -0.003(4) 0.006(4) N17B 0.025(3) 0.036(4) 0.031(4) 0.001(3) -0.003(3) 0.002(3) C18B 0.028(4) 0.023(4) 0.040(5) -0.004(4) -0.002(4) -0.005(3) C19B 0.024(4) 0.031(4) 0.037(5) -0.002(4) -0.001(3) 0.000(3) C20B 0.025(4) 0.036(5) 0.041(5) 0.000(4) -0.005(4) 0.005(3) C21B 0.018(4) 0.042(5) 0.045(5) -0.006(4) -0.003(4) 0.002(4) C22B 0.046(5) 0.052(6) 0.047(6) -0.009(5) -0.004(4) -0.006(5) C23B 0.047(6) 0.061(7) 0.070(8) -0.020(6) 0.008(5) -0.017(5) C24B 0.035(5) 0.083(8) 0.059(7) -0.026(6) -0.007(5) -0.005(5) C25B 0.061(7) 0.072(8) 0.057(7) -0.004(6) -0.018(5) 0.005(6) C26B 0.050(6) 0.056(6) 0.048(6) -0.005(5) -0.018(5) -0.001(5) C30B 0.023(4) 0.035(5) 0.038(5) 0.001(4) -0.001(3) -0.001(4) C31B 0.032(5) 0.058(6) 0.047(6) -0.003(5) 0.006(4) 0.001(4) C32B 0.053(6) 0.060(7) 0.052(6) 0.018(5) 0.002(5) -0.005(5) C33B 0.036(5) 0.057(6) 0.048(6) -0.005(5) 0.009(4) -0.008(5) C34B 0.026(5) 0.044(5) 0.066(7) 0.004(5) 0.005(4) 0.000(4) C35B 0.033(5) 0.040(5) 0.052(6) 0.005(4) 0.007(4) -0.005(4) C40B 0.029(4) 0.037(5) 0.039(5) 0.001(4) 0.000(4) -0.008(4) C41B 0.031(5) 0.045(6) 0.094(8) -0.019(6) -0.008(5) 0.002(4) C42B 0.040(6) 0.060(7) 0.136(11) -0.060(8) -0.008(6) 0.001(5) C43B 0.042(6) 0.062(7) 0.082(8) -0.028(6) -0.007(5) -0.017(5) C44B 0.035(5) 0.047(6) 0.056(6) 0.005(5) -0.010(4) -0.014(4) C45B 0.034(5) 0.036(5) 0.053(6) -0.002(4) -0.006(4) 0.000(4) P3 0.0239(11) 0.0331(12) 0.0311(12) 0.0004(9) -0.0035(8) -0.0027(9) O1C 0.024(3) 0.042(3) 0.035(3) -0.005(3) -0.006(2) 0.002(2) O2C 0.027(3) 0.038(3) 0.036(3) -0.006(3) -0.001(2) -0.001(2) O11C 0.028(3) 0.053(4) 0.046(4) -0.013(3) 0.002(3) -0.006(3) C12C 0.038(5) 0.059(6) 0.054(6) -0.023(5) 0.006(4) -0.017(5) C13C 0.042(5) 0.052(6) 0.045(6) -0.013(5) -0.004(4) -0.018(5) O14C 0.029(3) 0.057(4) 0.050(4) -0.011(3) 0.000(3) -0.008(3) C15C 0.030(5) 0.063(6) 0.049(6) -0.014(5) -0.011(4) 0.001(4) C16C 0.027(4) 0.062(6) 0.042(5) -0.003(5) -0.010(4) 0.003(4) N17C 0.026(4) 0.043(4) 0.038(4) 0.001(3) -0.005(3) -0.001(3) C18C 0.029(5) 0.028(4) 0.036(5) 0.006(4) -0.006(4) -0.002(3) C19C 0.028(4) 0.035(5) 0.033(5) 0.003(4) -0.002(3) -0.003(3) C20C 0.021(4) 0.056(6) 0.039(5) -0.003(4) 0.002(4) -0.001(4) C21C 0.023(4) 0.043(5) 0.050(6) -0.007(4) -0.006(4) 0.002(4) C22C 0.040(5) 0.056(6) 0.054(6) -0.008(5) -0.003(5) 0.005(5) C23C 0.058(7) 0.060(7) 0.075(8) -0.017(6) 0.005(6) -0.004(5) C24C 0.050(6) 0.048(7) 0.106(10) -0.014(7) -0.002(6) -0.003(5) C25C 0.047(6) 0.051(7) 0.091(9) 0.013(6) -0.001(6) -0.007(5) C26C 0.037(5) 0.046(6) 0.069(7) 0.001(5) 0.003(5) 0.004(4) C30C 0.032(5) 0.034(5) 0.049(5) 0.006(4) -0.007(4) -0.010(4) C31C 0.065(7) 0.048(6) 0.053(6) 0.002(5) 0.003(5) -0.022(5) C32C 0.084(9) 0.065(8) 0.059(7) 0.006(6) 0.004(6) -0.031(7) C33C 0.077(8) 0.052(7) 0.080(8) 0.021(6) -0.021(7) -0.020(6) C34C 0.052(7) 0.048(7) 0.118(11) 0.004(7) -0.014(7) 0.008(5) C35C 0.048(6) 0.038(6) 0.090(8) 0.010(5) -0.004(5) -0.001(5) C40C 0.027(4) 0.037(5) 0.038(5) -0.001(4) -0.003(4) -0.003(4) C41C 0.040(5) 0.070(7) 0.033(5) -0.004(5) 0.000(4) -0.012(5) C42C 0.053(6) 0.085(8) 0.036(6) -0.011(5) 0.003(5) -0.004(6) C43C 0.048(6) 0.073(7) 0.032(5) -0.020(5) -0.015(4) 0.003(5) C44C 0.042(6) 0.120(10) 0.052(7) -0.018(7) -0.011(5) -0.011(6) C45C 0.053(6) 0.097(9) 0.043(6) -0.008(6) -0.003(5) -0.020(6) O1W 0.027(3) 0.045(3) 0.034(3) 0.003(3) 0.001(2) -0.007(2) O2W 0.042(3) 0.034(3) 0.043(4) -0.001(3) 0.001(3) 0.002(3) O3W 0.030(3) 0.052(4) 0.037(3) -0.008(3) -0.005(2) -0.001(3) C1D 0.035(9) 0.039(10) 0.035(10) 0.004(8) 0.018(7) 0.006(8) Cl1D 0.061(3) 0.090(4) 0.035(3) 0.034(3) -0.009(2) -0.031(3) Cl2D 0.076(4) 0.095(4) 0.052(3) 0.018(3) -0.004(3) 0.042(3) C1S 0.049(7) 0.092(10) 0.140(14) 0.019(10) -0.030(8) 0.000(7) C2S 0.058(8) 0.100(11) 0.096(10) -0.013(8) -0.014(7) 0.015(7) C3S 0.064(8) 0.063(8) 0.150(14) -0.015(9) -0.041(9) 0.006(6) C4S 0.023(5) 0.070(8) 0.148(13) 0.001(8) -0.025(7) 0.003(5) C5S 0.044(7) 0.161(15) 0.078(9) 0.007(10) -0.018(6) 0.019(8) C6S 0.052(7) 0.072(8) 0.073(8) -0.010(6) -0.008(6) 0.002(6) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag La1 O2A 2.470(5) . Y La1 O2C 2.496(5) . Y La1 O2B 2.508(5) . Y La1 O1C 2.513(5) . Y La1 O1A 2.515(6) . Y La1 O1B 2.538(5) . Y La1 O3W 2.562(5) . Y La1 O2W 2.577(5) . Y La1 O1W 2.595(5) . Y Co1A C11 2.025(9) . ? Co1A C12 2.029(10) . ? Co1A C21 2.051(9) . ? Co1A C22 2.051(10) . ? Co1A B24 2.074(10) . ? Co1A B17 2.089(11) . ? Co1A B27 2.091(11) . ? Co1A B28 2.094(10) . ? Co1A B14 2.098(10) . ? Co1A B18 2.163(10) . ? Co2B C31 2.025(9) . ? Co2B B44 2.038(9) . ? Co2B C32 2.040(9) . ? Co2B C41 2.050(9) . ? Co2B B34 2.089(11) . ? Co2B B48 2.098(10) . ? Co2B C42 2.102(10) . ? Co2B B37 2.120(9) . ? Co2B B47 2.131(10) . ? Co2B B38 2.168(9) . ? Co3C C51 2.028(9) . ? Co3C C62 2.041(9) . ? Co3C C61 2.044(8) . ? Co3C C52 2.051(9) . ? Co3C B67 2.080(10) . ? Co3C B57 2.093(11) . ? Co3C B54 2.093(11) . ? Co3C B64 2.102(9) . ? Co3C B68 2.122(10) . ? Co3C B58 2.136(11) . ? C11 C12 1.606(14) . ? C11 B15 1.681(14) . ? C11 B14 1.717(15) . ? C11 B16 1.725(17) . ? C11 H11 1.1000 . ? C12 B111 1.696(15) . ? C12 B16 1.699(14) . ? C12 B17 1.721(13) . ? C12 H12 1.1000 . ? B14 B19 1.781(16) . ? B14 B15 1.809(17) . ? B14 B18 1.836(14) . ? B14 H14 1.1000 . ? B15 B110 1.737(19) . ? B15 B19 1.757(15) . ? B15 B16 1.768(19) . ? B15 H15 1.1000 . ? B16 B111 1.745(17) . ? B16 B110 1.761(16) . ? B16 H16 1.1000 . ? B17 B112 1.796(15) . ? B17 B18 1.817(15) . ? B17 B111 1.822(14) . ? B17 H17 1.1000 . ? B18 O11A 1.414(11) . ? B18 B112 1.798(15) . ? B18 B19 1.814(14) . ? B19 B110 1.755(18) . ? B19 B112 1.766(17) . ? B19 H19 1.1000 . ? B112 B111 1.782(15) . ? B112 B110 1.783(15) . ? B112 H112 1.1000 . ? B110 B111 1.783(17) . ? B110 H110 1.1000 . ? B111 H111 1.1000 . ? C21 C22 1.600(14) . ? C21 B24 1.689(14) . ? C21 B25 1.703(15) . ? C21 B26 1.723(16) . ? C21 H21 1.1000 . ? C22 B211 1.724(18) . ? C22 B27 1.724(15) . ? C22 B26 1.725(15) . ? C22 H22 1.1000 . ? B24 B29 1.771(15) . ? B24 B28 1.774(15) . ? B24 B25 1.785(15) . ? B24 H24 1.1000 . ? B25 B29 1.745(17) . ? B25 B26 1.76(2) . ? B25 B210 1.760(17) . ? B25 H25 1.1000 . ? B26 B210 1.77(2) . ? B26 B211 1.773(19) . ? B26 H26 1.1000 . ? B27 B212 1.775(17) . ? B27 B28 1.807(16) . ? B27 B211 1.814(15) . ? B27 H27 1.1000 . ? B28 B212 1.810(16) . ? B28 B29 1.814(15) . ? B28 H28 1.1000 . ? B29 B210 1.757(18) . ? B29 B212 1.795(17) . ? B29 H29 1.1000 . ? B210 B212 1.789(16) . ? B210 B211 1.796(18) . ? B210 H210 1.1000 . ? B211 B212 1.787(19) . ? B211 H211 1.1000 . ? B212 H212 1.1000 . ? C31 C32 1.621(12) . ? C31 B35 1.693(14) . ? C31 B34 1.718(14) . ? C31 B36 1.720(14) . ? C31 H31 1.1000 . ? C32 B311 1.695(14) . ? C32 B36 1.715(14) . ? C32 B37 1.725(12) . ? C32 H32 1.1000 . ? B34 B39 1.802(15) . ? B34 B38 1.806(13) . ? B34 B35 1.814(15) . ? B34 H34 1.1000 . ? B35 B36 1.745(17) . ? B35 B310 1.751(16) . ? B35 B39 1.791(15) . ? B35 H35 1.1000 . ? B36 B310 1.771(15) . ? B36 B311 1.777(15) . ? B36 H36 1.1000 . ? B37 B312 1.765(14) . ? B37 B311 1.784(14) . ? B37 B38 1.824(13) . ? B37 H37 1.1000 . ? B38 O11B 1.421(11) . ? B38 B39 1.815(14) . ? B38 B312 1.823(14) . ? B39 B310 1.786(16) . ? B39 B312 1.788(14) . ? B39 H39 1.1000 . ? B310 B312 1.787(14) . ? B310 B311 1.796(17) . ? B310 H310 1.1000 . ? B311 B312 1.791(14) . ? B311 H311 1.1000 . ? B312 H312 1.1000 . ? C41 C42 1.637(13) . ? C41 B44 1.645(12) . ? C41 B45 1.692(14) . ? C41 B46 1.710(14) . ? C41 H41 1.1000 . ? C42 B411 1.702(16) . ? C42 B46 1.733(16) . ? C42 B47 1.748(16) . ? C42 H42 1.1000 . ? B44 B49 1.722(14) . ? B44 B48 1.752(14) . ? B44 B45 1.759(14) . ? B44 H44 1.1000 . ? B45 B46 1.746(15) . ? B45 B410 1.763(16) . ? B45 B49 1.791(16) . ? B45 H45 1.1000 . ? B46 B411 1.724(18) . ? B46 B410 1.763(17) . ? B46 H46 1.1000 . ? B47 B412 1.760(17) . ? B47 B48 1.788(16) . ? B47 B411 1.808(17) . ? B47 H47 1.1000 . ? B48 B49 1.777(16) . ? B48 B412 1.792(15) . ? B48 H48 1.1000 . ? B49 B412 1.786(15) . ? B49 B410 1.815(15) . ? B49 H49 1.1000 . ? B410 B411 1.749(17) . ? B410 B412 1.800(18) . ? B410 H410 1.1000 . ? B411 B412 1.774(18) . ? B411 H411 1.1000 . ? B412 H412 1.1000 . ? C51 C52 1.640(13) . ? C51 B55 1.695(16) . ? C51 B54 1.723(15) . ? C51 B56 1.725(15) . ? C51 H51 1.1000 . ? C52 B511 1.667(17) . ? C52 B56 1.693(16) . ? C52 B57 1.724(15) . ? C52 H52 1.1000 . ? B54 B55 1.800(15) . ? B54 B59 1.800(16) . ? B54 B58 1.824(14) . ? B54 H54 1.1000 . ? B55 B510 1.762(18) . ? B55 B59 1.772(17) . ? B55 B56 1.78(2) . ? B55 H55 1.1000 . ? B56 B511 1.768(19) . ? B56 B510 1.78(2) . ? B56 H56 1.1000 . ? B57 B512 1.743(18) . ? B57 B511 1.780(15) . ? B57 B58 1.817(17) . ? B57 H57 1.1000 . ? B58 O11C 1.414(12) . ? B58 B59 1.828(14) . ? B58 B512 1.828(15) . ? B59 B510 1.785(18) . ? B59 B512 1.818(17) . ? B59 H59 1.1000 . ? B510 B511 1.81(2) . ? B510 B512 1.817(15) . ? B510 H510 1.1000 . ? B511 B512 1.79(2) . ? B511 H511 1.1000 . ? B512 H512 1.1000 . ? C61 C62 1.670(12) . ? C61 B65 1.722(13) . ? C61 B66 1.755(13) . ? C61 B64 1.767(12) . ? C61 H61 1.1000 . ? C62 B67 1.659(12) . ? C62 B66 1.713(13) . ? C62 B611 1.730(14) . ? C62 H62 1.1000 . ? B64 B69 1.794(13) . ? B64 B65 1.807(13) . ? B64 B68 1.815(13) . ? B64 H64 1.1000 . ? B65 B66 1.760(14) . ? B65 B69 1.772(13) . ? B65 B610 1.785(14) . ? B65 H65 1.1000 . ? B66 B610 1.787(15) . ? B66 B611 1.791(14) . ? B66 H66 1.1000 . ? B67 B68 1.728(13) . ? B67 B612 1.729(15) . ? B67 B611 1.749(15) . ? B67 H67 1.1000 . ? B68 B612 1.796(15) . ? B68 B69 1.800(14) . ? B68 H68 1.1000 . ? B69 B610 1.762(14) . ? B69 B612 1.777(14) . ? B69 H69 1.1000 . ? B610 B612 1.772(15) . ? B610 B611 1.799(15) . ? B610 H610 1.1000 . ? B611 B612 1.757(14) . ? B611 H611 1.1000 . ? B612 H612 1.1000 . ? P1 O2A 1.491(6) . ? P1 C30A 1.789(8) . ? P1 C40A 1.799(8) . ? P1 C19A 1.828(8) . ? O1A C18A 1.239(9) . ? O11A C12A 1.436(10) . ? C12A C13A 1.501(13) . ? C12A H12A 0.9700 . ? C12A H12B 0.9700 . ? C13A O14A 1.425(10) . ? C13A H13A 0.9700 . ? C13A H13B 0.9700 . ? O14A C15A 1.440(10) . ? C15A C16A 1.512(12) . ? C15A H15A 0.9700 . ? C15A H15B 0.9700 . ? C16A N17A 1.466(10) . ? C16A H16A 0.9700 . ? C16A H16B 0.9700 . ? N17A C18A 1.340(10) . ? N17A C20A 1.460(10) . ? C18A C19A 1.516(11) . ? C19A H19A 0.9700 . ? C19A H19B 0.9700 . ? C20A C21A 1.522(12) . ? C20A H20A 0.9700 . ? C20A H20B 0.9700 . ? C21A C26A 1.379(12) . ? C21A C22A 1.397(12) . ? C22A C23A 1.395(12) . ? C22A H22A 0.9300 . ? C23A C24A 1.383(14) . ? C23A H23A 0.9300 . ? C24A C25A 1.379(14) . ? C24A H24A 0.9300 . ? C25A C26A 1.378(13) . ? C25A H25A 0.9300 . ? C26A H26A 0.9300 . ? C30A C35A 1.382(13) . ? C30A C31A 1.386(13) . ? C31A C32A 1.379(13) . ? C31A H31A 0.9300 . ? C32A C33A 1.386(15) . ? C32A H32A 0.9300 . ? C33A C34A 1.351(16) . ? C33A H33A 0.9300 . ? C34A C35A 1.377(14) . ? C34A H34A 0.9300 . ? C35A H35A 0.9300 . ? C40A C45A 1.386(11) . ? C40A C41A 1.394(12) . ? C41A C42A 1.378(12) . ? C41A H41A 0.9300 . ? C42A C43A 1.375(13) . ? C42A H42A 0.9300 . ? C43A C44A 1.369(13) . ? C43A H43A 0.9300 . ? C44A C45A 1.398(13) . ? C44A H44A 0.9300 . ? C45A H45A 0.9300 . ? P2 O2B 1.494(5) . ? P2 C40B 1.779(8) . ? P2 C30B 1.794(8) . ? P2 C19B 1.821(8) . ? O1B C18B 1.247(9) . ? O11B C12B 1.428(9) . ? C12B C13B 1.504(12) . ? C12B H12C 0.9700 . ? C12B H12D 0.9700 . ? C13B O14B 1.469(10) . ? C13B H13C 0.9700 . ? C13B H13D 0.9700 . ? O14B C15B 1.427(10) . ? C15B C16B 1.518(12) . ? C15B H15C 0.9700 . ? C15B H15D 0.9700 . ? C16B N17B 1.493(10) . ? C16B H16C 0.9700 . ? C16B H16D 0.9700 . ? N17B C18B 1.339(10) . ? N17B C20B 1.473(9) . ? C18B C19B 1.514(11) . ? C19B H19C 0.9700 . ? C19B H19D 0.9700 . ? C20B C21B 1.513(11) . ? C20B H20C 0.9700 . ? C20B H20D 0.9700 . ? C21B C22B 1.370(12) . ? C21B C26B 1.373(12) . ? C22B C23B 1.389(13) . ? C22B H22B 0.9300 . ? C23B C24B 1.396(15) . ? C23B H23B 0.9300 . ? C24B C25B 1.360(15) . ? C24B H24B 0.9300 . ? C25B C26B 1.389(14) . ? C25B H25B 0.9300 . ? C26B H26B 0.9300 . ? C30B C35B 1.386(11) . ? C30B C31B 1.398(12) . ? C31B C32B 1.392(13) . ? C31B H31B 0.9300 . ? C32B C33B 1.376(13) . ? C32B H32B 0.9300 . ? C33B C34B 1.372(13) . ? C33B H33B 0.9300 . ? C34B C35B 1.395(12) . ? C34B H34B 0.9300 . ? C35B H35B 0.9300 . ? C40B C41B 1.389(12) . ? C40B C45B 1.401(11) . ? C41B C42B 1.386(14) . ? C41B H41B 0.9300 . ? C42B C43B 1.372(14) . ? C42B H42B 0.9300 . ? C43B C44B 1.373(13) . ? C43B H43B 0.9300 . ? C44B C45B 1.384(12) . ? C44B H44B 0.9300 . ? C45B H45B 0.9300 . ? P3 O2C 1.501(5) . ? P3 C30C 1.792(8) . ? P3 C40C 1.799(8) . ? P3 C19C 1.825(8) . ? O1C C18C 1.240(9) . ? O11C C12C 1.442(11) . ? C12C C13C 1.500(13) . ? C12C H12E 0.9700 . ? C12C H12F 0.9700 . ? C13C O14C 1.431(10) . ? C13C H13E 0.9700 . ? C13C H13F 0.9700 . ? O14C C15C 1.420(10) . ? C15C C16C 1.518(13) . ? C15C H15E 0.9700 . ? C15C H15F 0.9700 . ? C16C N17C 1.472(11) . ? C16C H16E 0.9700 . ? C16C H16F 0.9700 . ? N17C C18C 1.351(10) . ? N17C C20C 1.465(10) . ? C18C C19C 1.499(11) . ? C19C H19E 0.9700 . ? C19C H19F 0.9700 . ? C20C C21C 1.500(12) . ? C20C H20E 0.9700 . ? C20C H20F 0.9700 . ? C21C C26C 1.352(13) . ? C21C C22C 1.401(12) . ? C22C C23C 1.380(14) . ? C22C H22C 0.9300 . ? C23C C24C 1.397(16) . ? C23C H23C 0.9300 . ? C24C C25C 1.362(15) . ? C24C H24C 0.9300 . ? C25C C26C 1.387(14) . ? C25C H25C 0.9300 . ? C26C H26C 0.9300 . ? C30C C35C 1.365(13) . ? C30C C31C 1.391(12) . ? C31C C32C 1.385(14) . ? C31C H31C 0.9300 . ? C32C C33C 1.360(16) . ? C32C H32C 0.9300 . ? C33C C34C 1.375(16) . ? C33C H33C 0.9300 . ? C34C C35C 1.400(15) . ? C34C H34C 0.9300 . ? C35C H35C 0.9300 . ? C40C C41C 1.372(12) . ? C40C C45C 1.393(12) . ? C41C C42C 1.370(13) . ? C41C H41C 0.9300 . ? C42C C43C 1.367(13) . ? C42C H42C 0.9300 . ? C43C C44C 1.394(14) . ? C43C H43C 0.9300 . ? C44C C45C 1.371(14) . ? C44C H44C 0.9300 . ? C45C H45C 0.9300 . ? C1D Cl1D 1.723(18) . ? C1D Cl2D 1.757(16) . ? C1D H1D1 0.9700 . ? C1D H1D2 0.9700 . ? C1S C2S 1.3900 . ? C1S C6S 1.3900 . ? C1S H1S 0.9300 . ? C2S C3S 1.3900 . ? C2S H2S 0.9300 . ? C3S C4S 1.3900 . ? C3S H3S 0.9300 . ? C4S C5S 1.3900 . ? C4S H4S 0.9300 . ? C5S C6S 1.3900 . ? C5S H5S 0.9300 . ? C6S H6S 0.9300 . ? 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 O2A La1 O2C 78.07(18) . . Y O2A La1 O2B 84.98(17) . . Y O2C La1 O2B 79.52(17) . . Y O2A La1 O1C 66.88(17) . . Y O2C La1 O1C 68.30(16) . . Y O2B La1 O1C 140.50(17) . . Y O2A La1 O1A 68.20(17) . . Y O2C La1 O1A 135.12(17) . . Y O2B La1 O1A 69.11(17) . . Y O1C La1 O1A 119.85(17) . . Y O2A La1 O1B 143.16(18) . . Y O2C La1 O1B 72.77(17) . . Y O2B La1 O1B 68.14(16) . . Y O1C La1 O1B 119.83(17) . . Y O1A La1 O1B 120.20(17) . . Y O2A La1 O3W 82.83(19) . . Y O2C La1 O3W 135.43(17) . . Y O2B La1 O3W 138.42(17) . . Y O1C La1 O3W 67.19(17) . . Y O1A La1 O3W 69.44(17) . . Y O1B La1 O3W 133.97(18) . . Y O2A La1 O2W 132.72(18) . . Y O2C La1 O2W 143.61(18) . . Y O2B La1 O2W 84.19(17) . . Y O1C La1 O2W 135.26(18) . . Y O1A La1 O2W 64.92(17) . . Y O1B La1 O2W 70.98(18) . . Y O3W La1 O2W 75.65(18) . . Y O2A La1 O1W 137.76(17) . . Y O2C La1 O1W 89.70(17) . . Y O2B La1 O1W 132.73(17) . . Y O1C La1 O1W 71.01(17) . . Y O1A La1 O1W 135.18(17) . . Y O1B La1 O1W 64.71(16) . . Y O3W La1 O1W 78.11(17) . . Y O2W La1 O1W 77.88(17) . . Y C11 Co1A C12 46.7(4) . . ? C11 Co1A C21 99.1(4) . . ? C12 Co1A C21 96.7(4) . . ? C11 Co1A C22 97.1(4) . . ? C12 Co1A C22 127.8(4) . . ? C21 Co1A C22 45.9(4) . . ? C11 Co1A B24 132.3(4) . . ? C12 Co1A B24 96.9(4) . . ? C21 Co1A B24 48.4(4) . . ? C22 Co1A B24 82.6(4) . . ? C11 Co1A B17 84.1(4) . . ? C12 Co1A B17 49.4(4) . . ? C21 Co1A B17 127.8(4) . . ? C22 Co1A B17 173.7(4) . . ? B24 Co1A B17 92.0(4) . . ? C11 Co1A B27 128.3(5) . . ? C12 Co1A B27 175.0(4) . . ? C21 Co1A B27 83.3(4) . . ? C22 Co1A B27 49.2(4) . . ? B24 Co1A B27 86.8(4) . . ? B17 Co1A B27 134.1(4) . . ? C11 Co1A B28 176.9(4) . . ? C12 Co1A B28 133.9(4) . . ? C21 Co1A B28 83.9(4) . . ? C22 Co1A B28 84.5(4) . . ? B24 Co1A B28 50.4(4) . . ? B17 Co1A B28 94.6(4) . . ? B27 Co1A B28 51.2(4) . . ? C11 Co1A B14 49.2(4) . . ? C12 Co1A B14 84.0(4) . . ? C21 Co1A B14 132.9(4) . . ? C22 Co1A B14 97.8(5) . . ? B24 Co1A B14 178.4(4) . . ? B17 Co1A B14 87.6(5) . . ? B27 Co1A B14 92.3(5) . . ? B28 Co1A B14 128.1(4) . . ? C11 Co1A B18 84.6(4) . . ? C12 Co1A B18 84.5(4) . . ? C21 Co1A B18 176.0(4) . . ? C22 Co1A B18 135.6(4) . . ? B24 Co1A B18 127.7(4) . . ? B17 Co1A B18 50.6(4) . . ? B27 Co1A B18 95.9(4) . . ? B28 Co1A B18 92.4(4) . . ? B14 Co1A B18 51.0(4) . . ? C31 Co2B B44 173.7(4) . . ? C31 Co2B C32 47.0(4) . . ? B44 Co2B C32 138.5(4) . . ? C31 Co2B C41 138.4(4) . . ? B44 Co2B C41 47.5(3) . . ? C32 Co2B C41 101.8(4) . . ? C31 Co2B B34 49.3(4) . . ? B44 Co2B B34 124.9(4) . . ? C32 Co2B B34 84.0(4) . . ? C41 Co2B B34 172.2(4) . . ? C31 Co2B B48 124.6(4) . . ? B44 Co2B B48 50.1(4) . . ? C32 Co2B B48 171.1(4) . . ? C41 Co2B B48 83.7(4) . . ? B34 Co2B B48 91.2(4) . . ? C31 Co2B C42 101.6(4) . . ? B44 Co2B C42 81.9(4) . . ? C32 Co2B C42 94.3(4) . . ? C41 Co2B C42 46.4(4) . . ? B34 Co2B C42 139.0(4) . . ? B48 Co2B C42 84.3(4) . . ? C31 Co2B B37 83.4(4) . . ? B44 Co2B B37 99.2(4) . . ? C32 Co2B B37 48.9(3) . . ? C41 Co2B B37 93.8(4) . . ? B34 Co2B B37 86.1(4) . . ? B48 Co2B B37 138.4(4) . . ? C42 Co2B B37 122.9(4) . . ? C31 Co2B B47 93.6(4) . . ? B44 Co2B B47 84.6(4) . . ? C32 Co2B B47 123.2(4) . . ? C41 Co2B B47 82.4(4) . . ? B34 Co2B B47 98.8(4) . . ? B48 Co2B B47 50.0(4) . . ? C42 Co2B B47 48.8(4) . . ? B37 Co2B B47 170.5(4) . . ? C31 Co2B B38 84.5(4) . . ? B44 Co2B B38 92.7(4) . . ? C32 Co2B B38 84.7(4) . . ? C41 Co2B B38 124.7(4) . . ? B34 Co2B B38 50.1(4) . . ? B48 Co2B B38 98.1(4) . . ? C42 Co2B B38 170.7(4) . . ? B37 Co2B B38 50.3(4) . . ? B47 Co2B B38 138.6(4) . . ? C51 Co3C C62 127.9(4) . . ? C51 Co3C C61 175.4(4) . . ? C62 Co3C C61 48.3(3) . . ? C51 Co3C C52 47.4(4) . . ? C62 Co3C C52 94.9(4) . . ? C61 Co3C C52 128.2(4) . . ? C51 Co3C B67 95.3(4) . . ? C62 Co3C B67 47.5(3) . . ? C61 Co3C B67 83.2(4) . . ? C52 Co3C B67 96.0(4) . . ? C51 Co3C B57 84.2(4) . . ? C62 Co3C B57 95.3(4) . . ? C61 Co3C B57 93.3(4) . . ? C52 Co3C B57 49.2(4) . . ? B67 Co3C B57 130.5(4) . . ? C51 Co3C B54 49.4(4) . . ? C62 Co3C B54 176.1(4) . . ? C61 Co3C B54 134.6(4) . . ? C52 Co3C B54 84.7(4) . . ? B67 Co3C B54 128.7(4) . . ? B57 Co3C B54 87.4(5) . . ? C51 Co3C B64 134.0(4) . . ? C62 Co3C B64 84.9(4) . . ? C61 Co3C B64 50.4(3) . . ? C52 Co3C B64 178.1(4) . . ? B67 Co3C B64 85.2(4) . . ? B57 Co3C B64 129.0(4) . . ? B54 Co3C B64 95.7(4) . . ? C51 Co3C B68 96.7(4) . . ? C62 Co3C B68 83.4(4) . . ? C61 Co3C B68 85.7(4) . . ? C52 Co3C B68 131.0(4) . . ? B67 Co3C B68 48.5(4) . . ? B57 Co3C B68 178.7(5) . . ? B54 Co3C B68 93.9(4) . . ? B64 Co3C B68 50.9(3) . . ? C51 Co3C B58 85.4(4) . . ? C62 Co3C B58 132.8(4) . . ? C61 Co3C B58 96.1(4) . . ? C52 Co3C B58 85.4(4) . . ? B67 Co3C B58 178.5(4) . . ? B57 Co3C B58 50.9(5) . . ? B54 Co3C B58 51.1(4) . . ? B64 Co3C B58 93.4(4) . . ? B68 Co3C B58 130.1(4) . . ? C12 C11 B15 111.1(8) . . ? C12 C11 B14 112.4(7) . . ? B15 C11 B14 64.3(7) . . ? C12 C11 B16 61.2(6) . . ? B15 C11 B16 62.5(7) . . ? B14 C11 B16 116.5(8) . . ? C12 C11 Co1A 66.8(4) . . ? B15 C11 Co1A 125.9(7) . . ? B14 C11 Co1A 67.6(5) . . ? B16 C11 Co1A 124.6(7) . . ? C12 C11 H11 121.9 . . ? B15 C11 H11 116.2 . . ? B14 C11 H11 117.3 . . ? B16 C11 H11 115.6 . . ? Co1A C11 H11 106.8 . . ? C11 C12 B111 111.7(8) . . ? C11 C12 B16 62.9(7) . . ? B111 C12 B16 61.9(7) . . ? C11 C12 B17 111.8(7) . . ? B111 C12 B17 64.4(6) . . ? B16 C12 B17 116.3(7) . . ? C11 C12 Co1A 66.5(5) . . ? B111 C12 Co1A 125.9(6) . . ? B16 C12 Co1A 125.9(7) . . ? B17 C12 Co1A 67.1(5) . . ? C11 C12 H12 121.4 . . ? B111 C12 H12 116.3 . . ? B16 C12 H12 114.8 . . ? B17 C12 H12 118.1 . . ? Co1A C12 H12 106.7 . . ? C11 B14 B19 101.8(9) . . ? C11 B14 B15 56.9(6) . . ? B19 B14 B15 58.6(6) . . ? C11 B14 B18 105.0(8) . . ? B19 B14 B18 60.2(6) . . ? B15 B14 B18 107.5(8) . . ? C11 B14 Co1A 63.2(4) . . ? B19 B14 Co1A 117.5(7) . . ? B15 B14 Co1A 115.4(7) . . ? B18 B14 Co1A 66.3(4) . . ? C11 B14 H14 126.9 . . ? B19 B14 H14 122.0 . . ? B15 B14 H14 121.6 . . ? B18 B14 H14 121.6 . . ? Co1A B14 H14 112.1 . . ? C11 B15 B110 105.8(8) . . ? C11 B15 B19 104.3(7) . . ? B110 B15 B19 60.3(7) . . ? C11 B15 B16 60.0(7) . . ? B110 B15 B16 60.3(7) . . ? B19 B15 B16 108.6(9) . . ? C11 B15 B14 58.8(6) . . ? B110 B15 B14 109.3(8) . . ? B19 B15 B14 59.9(6) . . ? B16 B15 B14 109.8(8) . . ? C11 B15 H15 124.5 . . ? B110 B15 H15 121.7 . . ? B19 B15 H15 122.7 . . ? B16 B15 H15 120.4 . . ? B14 B15 H15 120.7 . . ? C12 B16 C11 55.9(6) . . ? C12 B16 B111 59.0(6) . . ? C11 B16 B111 103.9(7) . . ? C12 B16 B110 104.6(8) . . ? C11 B16 B110 102.9(8) . . ? B111 B16 B110 61.2(7) . . ? C12 B16 B15 102.9(8) . . ? C11 B16 B15 57.5(7) . . ? B111 B16 B15 107.8(8) . . ? B110 B16 B15 59.0(7) . . ? C12 B16 H16 125.1 . . ? C11 B16 H16 126.0 . . ? B111 B16 H16 121.5 . . ? B110 B16 H16 123.2 . . ? B15 B16 H16 123.2 . . ? C12 B17 B112 102.0(7) . . ? C12 B17 B18 105.7(7) . . ? B112 B17 B18 59.7(6) . . ? C12 B17 B111 57.1(6) . . ? B112 B17 B111 59.0(6) . . ? B18 B17 B111 108.1(8) . . ? C12 B17 Co1A 63.5(5) . . ? B112 B17 Co1A 117.5(7) . . ? B18 B17 Co1A 66.8(5) . . ? B111 B17 Co1A 116.1(6) . . ? C12 B17 H17 126.6 . . ? B112 B17 H17 122.2 . . ? B18 B17 H17 121.3 . . ? B111 B17 H17 121.1 . . ? Co1A B17 H17 111.7 . . ? O11A B18 B112 113.0(7) . . ? O11A B18 B19 117.8(7) . . ? B112 B18 B19 58.5(6) . . ? O11A B18 B17 122.0(7) . . ? B112 B18 B17 59.6(6) . . ? B19 B18 B17 105.2(7) . . ? O11A B18 B14 129.8(8) . . ? B112 B18 B14 105.0(7) . . ? B19 B18 B14 58.4(6) . . ? B17 B18 B14 105.0(7) . . ? O11A B18 Co1A 123.4(6) . . ? B112 B18 Co1A 113.8(6) . . ? B19 B18 Co1A 112.9(6) . . ? B17 B18 Co1A 62.6(4) . . ? B14 B18 Co1A 62.7(4) . . ? B110 B19 B15 59.3(7) . . ? B110 B19 B112 60.8(6) . . ? B15 B19 B112 107.8(8) . . ? B110 B19 B14 109.7(8) . . ? B15 B19 B14 61.5(7) . . ? B112 B19 B14 108.7(7) . . ? B110 B19 B18 110.7(8) . . ? B15 B19 B18 110.9(7) . . ? B112 B19 B18 60.3(6) . . ? B14 B19 B18 61.4(6) . . ? B110 B19 H19 120.7 . . ? B15 B19 H19 121.2 . . ? B112 B19 H19 122.0 . . ? B14 B19 H19 120.5 . . ? B18 B19 H19 119.6 . . ? B19 B112 B111 107.5(8) . . ? B19 B112 B110 59.3(7) . . ? B111 B112 B110 60.0(6) . . ? B19 B112 B17 108.2(8) . . ? B111 B112 B17 61.2(6) . . ? B110 B112 B17 109.1(7) . . ? B19 B112 B18 61.2(6) . . ? B111 B112 B18 110.7(7) . . ? B110 B112 B18 110.2(8) . . ? B17 B112 B18 60.7(6) . . ? B19 B112 H112 122.4 . . ? B111 B112 H112 121.0 . . ? B110 B112 H112 121.2 . . ? B17 B112 H112 121.1 . . ? B18 B112 H112 119.5 . . ? B15 B110 B19 60.4(7) . . ? B15 B110 B16 60.7(7) . . ? B19 B110 B16 109.0(9) . . ? B15 B110 B112 107.9(8) . . ? B19 B110 B112 59.9(6) . . ? B16 B110 B112 107.6(8) . . ? B15 B110 B111 107.5(8) . . ? B19 B110 B111 107.9(8) . . ? B16 B110 B111 59.0(7) . . ? B112 B110 B111 60.0(6) . . ? B15 B110 H110 121.5 . . ? B19 B110 H110 121.2 . . ? B16 B110 H110 121.6 . . ? B112 B110 H110 122.0 . . ? B111 B110 H110 122.4 . . ? C12 B111 B16 59.2(6) . . ? C12 B111 B112 103.6(8) . . ? B16 B111 B112 108.3(9) . . ? C12 B111 B110 103.8(9) . . ? B16 B111 B110 59.9(7) . . ? B112 B111 B110 60.0(6) . . ? C12 B111 B17 58.5(5) . . ? B16 B111 B17 109.0(8) . . ? B112 B111 B17 59.7(6) . . ? B110 B111 B17 107.9(8) . . ? C12 B111 H111 125.5 . . ? B16 B111 H111 120.7 . . ? B112 B111 H111 122.7 . . ? B110 B111 H111 122.7 . . ? B17 B111 H111 121.2 . . ? C22 C21 B24 111.7(8) . . ? C22 C21 B25 111.6(8) . . ? B24 C21 B25 63.5(6) . . ? C22 C21 B26 62.4(7) . . ? B24 C21 B26 114.8(8) . . ? B25 C21 B26 61.7(7) . . ? C22 C21 Co1A 67.1(5) . . ? B24 C21 Co1A 66.5(5) . . ? B25 C21 Co1A 124.5(7) . . ? B26 C21 Co1A 125.3(7) . . ? C22 C21 H21 120.8 . . ? B24 C21 H21 119.0 . . ? B25 C21 H21 116.9 . . ? B26 C21 H21 115.6 . . ? Co1A C21 H21 107.2 . . ? C21 C22 B211 111.7(8) . . ? C21 C22 B27 111.6(8) . . ? B211 C22 B27 63.5(7) . . ? C21 C22 B26 62.3(7) . . ? B211 C22 B26 61.9(7) . . ? B27 C22 B26 114.7(9) . . ? C21 C22 Co1A 67.0(5) . . ? B211 C22 Co1A 124.7(7) . . ? B27 C22 Co1A 66.6(5) . . ? B26 C22 Co1A 125.1(7) . . ? C21 C22 H22 120.9 . . ? B211 C22 H22 116.7 . . ? B27 C22 H22 119.0 . . ? B26 C22 H22 115.7 . . ? Co1A C22 H22 107.2 . . ? C21 B24 B29 104.0(8) . . ? C21 B24 B28 106.3(8) . . ? B29 B24 B28 61.6(6) . . ? C21 B24 B25 58.6(6) . . ? B29 B24 B25 58.8(6) . . ? B28 B24 B25 109.2(8) . . ? C21 B24 Co1A 65.1(5) . . ? B29 B24 Co1A 119.3(7) . . ? B28 B24 Co1A 65.4(5) . . ? B25 B24 Co1A 118.8(7) . . ? C21 B24 H24 125.2 . . ? B29 B24 H24 120.9 . . ? B28 B24 H24 121.4 . . ? B25 B24 H24 119.9 . . ? Co1A B24 H24 110.6 . . ? C21 B25 B29 104.6(8) . . ? C21 B25 B26 59.7(7) . . ? B29 B25 B26 108.8(9) . . ? C21 B25 B210 105.5(9) . . ? B29 B25 B210 60.2(7) . . ? B26 B25 B210 60.5(8) . . ? C21 B25 B24 57.9(6) . . ? B29 B25 B24 60.2(6) . . ? B26 B25 B24 108.5(8) . . ? B210 B25 B24 108.4(8) . . ? C21 B25 H25 124.7 . . ? B29 B25 H25 122.2 . . ? B26 B25 H25 120.6 . . ? B210 B25 H25 121.9 . . ? B24 B25 H25 121.6 . . ? C21 B26 C22 55.3(6) . . ? C21 B26 B25 58.6(7) . . ? C22 B26 B25 103.4(8) . . ? C21 B26 B210 104.2(9) . . ? C22 B26 B210 104.8(8) . . ? B25 B26 B210 59.9(7) . . ? C21 B26 B211 103.9(8) . . ? C22 B26 B211 59.0(7) . . ? B25 B26 B211 108.5(9) . . ? B210 B26 B211 60.9(7) . . ? C21 B26 H26 125.6 . . ? C22 B26 H26 125.4 . . ? B25 B26 H26 122.3 . . ? B210 B26 H26 122.6 . . ? B211 B26 H26 121.6 . . ? C22 B27 B212 103.6(8) . . ? C22 B27 B28 104.2(8) . . ? B212 B27 B28 60.7(7) . . ? C22 B27 B211 58.3(7) . . ? B212 B27 B211 59.7(7) . . ? B28 B27 B211 108.6(8) . . ? C22 B27 Co1A 64.2(5) . . ? B212 B27 Co1A 117.9(7) . . ? B28 B27 Co1A 64.5(5) . . ? B211 B27 Co1A 117.8(7) . . ? C22 B27 H27 126.1 . . ? B212 B27 H27 120.9 . . ? B28 B27 H27 122.6 . . ? B211 B27 H27 119.7 . . ? Co1A B27 H27 111.8 . . ? B24 B28 B27 106.1(8) . . ? B24 B28 B212 106.1(8) . . ? B27 B28 B212 58.8(6) . . ? B24 B28 B29 59.1(6) . . ? B27 B28 B29 105.9(8) . . ? B212 B28 B29 59.4(6) . . ? B24 B28 Co1A 64.2(5) . . ? B27 B28 Co1A 64.3(5) . . ? B212 B28 Co1A 116.1(7) . . ? B29 B28 Co1A 116.2(7) . . ? B24 B28 H28 123.4 . . ? B27 B28 H28 123.6 . . ? B212 B28 H28 121.2 . . ? B29 B28 H28 121.1 . . ? Co1A B28 H28 112.9 . . ? B25 B29 B210 60.3(7) . . ? B25 B29 B24 61.0(6) . . ? B210 B29 B24 109.1(9) . . ? B25 B29 B212 108.1(9) . . ? B210 B29 B212 60.5(7) . . ? B24 B29 B212 107.0(8) . . ? B25 B29 B28 109.2(8) . . ? B210 B29 B28 109.8(8) . . ? B24 B29 B28 59.3(6) . . ? B212 B29 B28 60.2(6) . . ? B25 B29 H29 121.0 . . ? B210 B29 H29 120.5 . . ? B24 B29 H29 121.9 . . ? B212 B29 H29 122.2 . . ? B28 B29 H29 121.0 . . ? B29 B210 B25 59.5(7) . . ? B29 B210 B26 107.7(8) . . ? B25 B210 B26 59.7(7) . . ? B29 B210 B212 60.8(7) . . ? B25 B210 B212 107.7(8) . . ? B26 B210 B212 107.4(9) . . ? B29 B210 B211 108.4(8) . . ? B25 B210 B211 107.3(9) . . ? B26 B210 B211 59.6(8) . . ? B212 B210 B211 59.8(7) . . ? B29 B210 H210 121.4 . . ? B25 B210 H210 122.3 . . ? B26 B210 H210 122.2 . . ? B212 B210 H210 121.7 . . ? B211 B210 H210 121.9 . . ? C22 B211 B26 59.1(7) . . ? C22 B211 B212 103.1(9) . . ? B26 B211 B212 107.4(10) . . ? C22 B211 B210 103.7(9) . . ? B26 B211 B210 59.5(7) . . ? B212 B211 B210 59.9(7) . . ? C22 B211 B27 58.3(6) . . ? B26 B211 B27 108.1(9) . . ? B212 B211 B27 59.1(7) . . ? B210 B211 B27 107.2(9) . . ? C22 B211 H211 125.4 . . ? B26 B211 H211 121.3 . . ? B212 B211 H211 123.2 . . ? B210 B211 H211 122.9 . . ? B27 B211 H211 121.8 . . ? B27 B212 B211 61.2(7) . . ? B27 B212 B210 109.2(9) . . ? B211 B212 B210 60.3(7) . . ? B27 B212 B29 108.1(8) . . ? B211 B212 B29 107.2(9) . . ? B210 B212 B29 58.7(7) . . ? B27 B212 B28 60.5(6) . . ? B211 B212 B28 109.7(9) . . ? B210 B212 B28 108.6(8) . . ? B29 B212 B28 60.4(6) . . ? B27 B212 H212 120.8 . . ? B211 B212 H212 121.1 . . ? B210 B212 H212 121.7 . . ? B29 B212 H212 122.7 . . ? B28 B212 H212 120.7 . . ? C32 C31 B35 110.5(7) . . ? C32 C31 B34 111.6(7) . . ? B35 C31 B34 64.3(6) . . ? C32 C31 B36 61.7(6) . . ? B35 C31 B36 61.5(6) . . ? B34 C31 B36 115.5(7) . . ? C32 C31 Co2B 67.0(4) . . ? B35 C31 Co2B 125.6(6) . . ? B34 C31 Co2B 67.3(5) . . ? B36 C31 Co2B 125.1(6) . . ? C32 C31 H31 121.9 . . ? B35 C31 H31 116.8 . . ? B34 C31 H31 118.1 . . ? B36 C31 H31 115.9 . . ? Co2B C31 H31 106.6 . . ? C31 C32 B311 112.1(8) . . ? C31 C32 B36 62.0(6) . . ? B311 C32 B36 62.8(6) . . ? C31 C32 B37 111.1(7) . . ? B311 C32 B37 62.9(6) . . ? B36 C32 B37 114.7(7) . . ? C31 C32 Co2B 66.0(4) . . ? B311 C32 Co2B 125.7(6) . . ? B36 C32 Co2B 124.5(6) . . ? B37 C32 Co2B 68.0(4) . . ? C31 C32 H32 121.6 . . ? B311 C32 H32 116.0 . . ? B36 C32 H32 115.7 . . ? B37 C32 H32 119.0 . . ? Co2B C32 H32 106.9 . . ? C31 B34 B39 103.7(7) . . ? C31 B34 B38 106.4(7) . . ? B39 B34 B38 60.4(6) . . ? C31 B34 B35 57.2(6) . . ? B39 B34 B35 59.4(6) . . ? B38 B34 B35 108.3(7) . . ? C31 B34 Co2B 63.4(5) . . ? B39 B34 Co2B 119.0(6) . . ? B38 B34 Co2B 67.2(5) . . ? B35 B34 Co2B 115.9(7) . . ? C31 B34 H34 126.0 . . ? B39 B34 H34 120.8 . . ? B38 B34 H34 120.9 . . ? B35 B34 H34 121.4 . . ? Co2B B34 H34 111.4 . . ? C31 B35 B36 60.0(6) . . ? C31 B35 B310 106.2(8) . . ? B36 B35 B310 60.9(6) . . ? C31 B35 B39 105.2(7) . . ? B36 B35 B39 109.7(8) . . ? B310 B35 B39 60.6(6) . . ? C31 B35 B34 58.5(6) . . ? B36 B35 B34 109.5(8) . . ? B310 B35 B34 108.8(7) . . ? B39 B35 B34 60.0(6) . . ? C31 B35 H35 124.2 . . ? B36 B35 H35 120.0 . . ? B310 B35 H35 121.5 . . ? B39 B35 H35 121.9 . . ? B34 B35 H35 121.2 . . ? C32 B36 C31 56.3(5) . . ? C32 B36 B35 103.8(7) . . ? C31 B36 B35 58.5(6) . . ? C32 B36 B310 104.4(7) . . ? C31 B36 B310 104.2(8) . . ? B35 B36 B310 59.7(6) . . ? C32 B36 B311 58.1(6) . . ? C31 B36 B311 103.7(7) . . ? B35 B36 B311 108.1(8) . . ? B310 B36 B311 60.8(6) . . ? C32 B36 H36 125.3 . . ? C31 B36 H36 125.3 . . ? B35 B36 H36 122.3 . . ? B310 B36 H36 122.8 . . ? B311 B36 H36 122.1 . . ? C32 B37 B312 104.2(7) . . ? C32 B37 B311 57.7(5) . . ? B312 B37 B311 60.6(6) . . ? C32 B37 B38 106.1(7) . . ? B312 B37 B38 61.0(5) . . ? B311 B37 B38 110.2(7) . . ? C32 B37 Co2B 63.1(4) . . ? B312 B37 Co2B 118.8(6) . . ? B311 B37 Co2B 116.6(6) . . ? B38 B37 Co2B 66.2(4) . . ? C32 B37 H37 126.2 . . ? B312 B37 H37 120.2 . . ? B311 B37 H37 119.8 . . ? B38 B37 H37 120.7 . . ? Co2B B37 H37 112.0 . . ? O11B B38 B34 131.6(8) . . ? O11B B38 B39 118.8(7) . . ? B34 B38 B39 59.7(6) . . ? O11B B38 B312 112.8(7) . . ? B34 B38 B312 105.5(7) . . ? B39 B38 B312 58.9(6) . . ? O11B B38 B37 120.2(7) . . ? B34 B38 B37 104.8(7) . . ? B39 B38 B37 104.7(7) . . ? B312 B38 B37 57.9(5) . . ? O11B B38 Co2B 121.6(6) . . ? B34 B38 Co2B 62.7(4) . . ? B39 B38 Co2B 114.6(6) . . ? B312 B38 Co2B 113.8(6) . . ? B37 B38 Co2B 63.5(4) . . ? B310 B39 B312 60.0(6) . . ? B310 B39 B35 58.6(6) . . ? B312 B39 B35 106.2(8) . . ? B310 B39 B34 107.8(8) . . ? B312 B39 B34 107.1(7) . . ? B35 B39 B34 60.7(6) . . ? B310 B39 B38 109.7(8) . . ? B312 B39 B38 60.8(6) . . ? B35 B39 B38 108.9(7) . . ? B34 B39 B38 59.9(6) . . ? B310 B39 H39 121.6 . . ? B312 B39 H39 122.5 . . ? B35 B39 H39 122.4 . . ? B34 B39 H39 121.9 . . ? B38 B39 H39 120.3 . . ? B35 B310 B36 59.4(6) . . ? B35 B310 B39 60.8(6) . . ? B36 B310 B39 108.8(8) . . ? B35 B310 B312 108.0(8) . . ? B36 B310 B312 108.1(8) . . ? B39 B310 B312 60.1(6) . . ? B35 B310 B311 107.0(8) . . ? B36 B310 B311 59.8(6) . . ? B39 B310 B311 108.2(8) . . ? B312 B310 B311 60.0(6) . . ? B35 B310 H310 122.1 . . ? B36 B310 H310 121.7 . . ? B39 B310 H310 121.0 . . ? B312 B310 H310 121.7 . . ? B311 B310 H310 122.2 . . ? C32 B311 B36 59.1(6) . . ? C32 B311 B37 59.4(5) . . ? B36 B311 B37 108.8(7) . . ? C32 B311 B312 104.3(7) . . ? B36 B311 B312 107.6(8) . . ? B37 B311 B312 59.1(5) . . ? C32 B311 B310 104.1(8) . . ? B36 B311 B310 59.4(6) . . ? B37 B311 B310 107.2(7) . . ? B312 B311 B310 59.7(6) . . ? C32 B311 H311 124.6 . . ? B36 B311 H311 121.2 . . ? B37 B311 H311 121.4 . . ? B312 B311 H311 122.9 . . ? B310 B311 H311 123.1 . . ? B37 B312 B310 108.4(7) . . ? B37 B312 B39 108.3(7) . . ? B310 B312 B39 60.0(6) . . ? B37 B312 B311 60.2(6) . . ? B310 B312 B311 60.3(6) . . ? B39 B312 B311 108.3(7) . . ? B37 B312 B38 61.1(5) . . ? B310 B312 B38 109.3(7) . . ? B39 B312 B38 60.3(6) . . ? B311 B312 B38 109.9(7) . . ? B37 B312 H312 121.4 . . ? B310 B312 H312 121.4 . . ? B39 B312 H312 121.8 . . ? B311 B312 H312 121.1 . . ? B38 B312 H312 120.3 . . ? C42 C41 B44 111.5(7) . . ? C42 C41 B45 112.6(8) . . ? B44 C41 B45 63.6(6) . . ? C42 C41 B46 62.3(6) . . ? B44 C41 B46 113.9(8) . . ? B45 C41 B46 61.8(6) . . ? C42 C41 Co2B 68.5(5) . . ? B44 C41 Co2B 65.9(5) . . ? B45 C41 Co2B 125.1(6) . . ? B46 C41 Co2B 126.3(6) . . ? C42 C41 H41 120.0 . . ? B44 C41 H41 120.1 . . ? B45 C41 H41 116.3 . . ? B46 C41 H41 115.8 . . ? Co2B C41 H41 106.4 . . ? C41 C42 B411 107.7(8) . . ? C41 C42 B46 60.9(6) . . ? B411 C42 B46 60.2(7) . . ? C41 C42 B47 108.8(8) . . ? B411 C42 B47 63.2(7) . . ? B46 C42 B47 112.8(9) . . ? C41 C42 Co2B 65.1(5) . . ? B411 C42 Co2B 122.6(7) . . ? B46 C42 Co2B 121.9(7) . . ? B47 C42 Co2B 66.5(5) . . ? C41 C42 H42 123.6 . . ? B411 C42 H42 118.6 . . ? B46 C42 H42 117.5 . . ? B47 C42 H42 119.6 . . ? Co2B C42 H42 109.0 . . ? C41 B44 B49 108.2(7) . . ? C41 B44 B48 109.0(7) . . ? B49 B44 B48 61.5(6) . . ? C41 B44 B45 59.5(6) . . ? B49 B44 B45 61.9(6) . . ? B48 B44 B45 112.1(7) . . ? C41 B44 Co2B 66.7(5) . . ? B49 B44 Co2B 122.4(6) . . ? B48 B44 Co2B 66.7(5) . . ? B45 B44 Co2B 122.1(6) . . ? C41 B44 H44 123.2 . . ? B49 B44 H44 118.4 . . ? B48 B44 H44 120.5 . . ? B45 B44 H44 117.6 . . ? Co2B B44 H44 108.3 . . ? C41 B45 B46 59.6(6) . . ? C41 B45 B44 56.9(5) . . ? B46 B45 B44 106.6(8) . . ? C41 B45 B410 105.3(8) . . ? B46 B45 B410 60.3(7) . . ? B44 B45 B410 106.8(8) . . ? C41 B45 B49 103.1(8) . . ? B46 B45 B49 108.9(8) . . ? B44 B45 B49 58.0(6) . . ? B410 B45 B49 61.4(6) . . ? C41 B45 H45 125.2 . . ? B46 B45 H45 120.9 . . ? B44 B45 H45 123.7 . . ? B410 B45 H45 121.6 . . ? B49 B45 H45 122.6 . . ? C41 B46 B411 103.5(8) . . ? C41 B46 C42 56.8(6) . . ? B411 B46 C42 59.0(7) . . ? C41 B46 B45 58.6(6) . . ? B411 B46 B45 107.9(9) . . ? C42 B46 B45 105.5(8) . . ? C41 B46 B410 104.6(8) . . ? B411 B46 B410 60.2(7) . . ? C42 B46 B410 106.2(9) . . ? B45 B46 B410 60.3(6) . . ? C41 B46 H46 125.4 . . ? B411 B46 H46 122.6 . . ? C42 B46 H46 123.7 . . ? B45 B46 H46 121.8 . . ? B410 B46 H46 122.3 . . ? C42 B47 B412 104.6(8) . . ? C42 B47 B48 105.7(7) . . ? B412 B47 B48 60.7(6) . . ? C42 B47 B411 57.2(6) . . ? B412 B47 B411 59.6(7) . . ? B48 B47 B411 107.5(8) . . ? C42 B47 Co2B 64.8(5) . . ? B412 B47 Co2B 117.3(7) . . ? B48 B47 Co2B 64.0(4) . . ? B411 B47 Co2B 115.9(7) . . ? C42 B47 H47 125.0 . . ? B412 B47 H47 120.6 . . ? B48 B47 H47 122.5 . . ? B411 B47 H47 121.3 . . ? Co2B B47 H47 112.6 . . ? B44 B48 B49 58.4(6) . . ? B44 B48 B47 104.9(7) . . ? B49 B48 B47 107.2(8) . . ? B44 B48 B412 104.5(8) . . ? B49 B48 B412 60.1(6) . . ? B47 B48 B412 58.9(6) . . ? B44 B48 Co2B 63.2(4) . . ? B49 B48 Co2B 116.4(7) . . ? B47 B48 Co2B 65.9(5) . . ? B412 B48 Co2B 117.4(7) . . ? B44 B48 H48 125.5 . . ? B49 B48 H48 120.5 . . ? B47 B48 H48 122.9 . . ? B412 B48 H48 121.1 . . ? Co2B B48 H48 112.2 . . ? B44 B49 B48 60.1(6) . . ? B44 B49 B412 106.1(8) . . ? B48 B49 B412 60.4(6) . . ? B44 B49 B45 60.1(6) . . ? B48 B49 B45 109.5(8) . . ? B412 B49 B45 106.6(8) . . ? B44 B49 B410 106.2(8) . . ? B48 B49 B410 109.3(8) . . ? B412 B49 B410 60.0(6) . . ? B45 B49 B410 58.5(6) . . ? B44 B49 H49 123.0 . . ? B48 B49 H49 120.1 . . ? B412 B49 H49 122.7 . . ? B45 B49 H49 122.0 . . ? B410 B49 H49 122.2 . . ? B411 B410 B46 58.8(7) . . ? B411 B410 B45 106.0(8) . . ? B46 B410 B45 59.4(6) . . ? B411 B410 B412 60.0(7) . . ? B46 B410 B412 107.1(9) . . ? B45 B410 B412 107.1(8) . . ? B411 B410 B49 106.5(9) . . ? B46 B410 B49 107.0(8) . . ? B45 B410 B49 60.0(6) . . ? B412 B410 B49 59.2(6) . . ? B411 B410 H410 122.9 . . ? B46 B410 H410 122.5 . . ? B45 B410 H410 122.4 . . ? B412 B410 H410 122.1 . . ? B49 B410 H410 122.3 . . ? C42 B411 B46 60.8(7) . . ? C42 B411 B410 108.2(8) . . ? B46 B411 B410 61.0(7) . . ? C42 B411 B412 105.9(8) . . ? B46 B411 B412 110.0(8) . . ? B410 B411 B412 61.5(7) . . ? C42 B411 B47 59.7(6) . . ? B46 B411 B47 110.4(8) . . ? B410 B411 B47 109.5(8) . . ? B412 B411 B47 58.8(7) . . ? C42 B411 H411 122.8 . . ? B46 B411 H411 119.6 . . ? B410 B411 H411 120.5 . . ? B412 B411 H411 122.1 . . ? B47 B411 H411 121.1 . . ? B47 B412 B411 61.5(7) . . ? B47 B412 B49 108.0(8) . . ? B411 B412 B49 106.7(8) . . ? B47 B412 B48 60.4(6) . . ? B411 B412 B48 108.8(8) . . ? B49 B412 B48 59.6(6) . . ? B47 B412 B410 109.3(8) . . ? B411 B412 B410 58.6(7) . . ? B49 B412 B410 60.8(6) . . ? B48 B412 B410 109.3(8) . . ? B47 B412 H412 120.6 . . ? B411 B412 H412 122.2 . . ? B49 B412 H412 122.4 . . ? B48 B412 H412 121.1 . . ? B410 B412 H412 121.1 . . ? C52 C51 B55 110.4(8) . . ? C52 C51 B54 112.2(7) . . ? B55 C51 B54 63.5(6) . . ? C52 C51 B56 60.3(7) . . ? B55 C51 B56 62.9(8) . . ? B54 C51 B56 116.1(9) . . ? C52 C51 Co3C 67.0(4) . . ? B55 C51 Co3C 124.6(7) . . ? B54 C51 Co3C 67.3(4) . . ? B56 C51 Co3C 123.8(7) . . ? C52 C51 H51 122.1 . . ? B55 C51 H51 116.8 . . ? B54 C51 H51 117.7 . . ? B56 C51 H51 115.9 . . ? Co3C C51 H51 107.4 . . ? C51 C52 B511 112.6(9) . . ? C51 C52 B56 62.3(7) . . ? B511 C52 B56 63.5(7) . . ? C51 C52 B57 110.4(8) . . ? B511 C52 B57 63.3(7) . . ? B56 C52 B57 115.5(9) . . ? C51 C52 Co3C 65.6(4) . . ? B511 C52 Co3C 124.8(8) . . ? B56 C52 Co3C 124.3(7) . . ? B57 C52 Co3C 66.7(5) . . ? C51 C52 H52 121.7 . . ? B511 C52 H52 115.6 . . ? B56 C52 H52 114.9 . . ? B57 C52 H52 119.3 . . ? Co3C C52 H52 108.0 . . ? C51 B54 B55 57.5(6) . . ? C51 B54 B59 103.0(8) . . ? B55 B54 B59 59.0(6) . . ? C51 B54 B58 105.6(8) . . ? B55 B54 B58 108.1(8) . . ? B59 B54 B58 60.6(6) . . ? C51 B54 Co3C 63.3(5) . . ? B55 B54 Co3C 115.7(8) . . ? B59 B54 Co3C 117.5(7) . . ? B58 B54 Co3C 65.7(5) . . ? C51 B54 H54 126.1 . . ? B55 B54 H54 121.1 . . ? B59 B54 H54 121.4 . . ? B58 B54 H54 121.5 . . ? Co3C B54 H54 112.4 . . ? C51 B55 B510 105.9(10) . . ? C51 B55 B59 105.4(8) . . ? B510 B55 B59 60.7(7) . . ? C51 B55 B56 59.4(7) . . ? B510 B55 B56 60.4(8) . . ? B59 B55 B56 109.1(9) . . ? C51 B55 B54 59.0(6) . . ? B510 B55 B54 109.7(8) . . ? B59 B55 B54 60.5(6) . . ? B56 B55 B54 109.5(9) . . ? C51 B55 H55 124.3 . . ? B510 B55 H55 121.5 . . ? B59 B55 H55 121.8 . . ? B56 B55 H55 120.7 . . ? B54 B55 H55 120.5 . . ? C52 B56 C51 57.3(6) . . ? C52 B56 B511 57.5(7) . . ? C51 B56 B511 103.9(8) . . ? C52 B56 B510 104.7(9) . . ? C51 B56 B510 103.6(9) . . ? B511 B56 B510 61.4(8) . . ? C52 B56 B55 103.8(8) . . ? C51 B56 B55 57.7(7) . . ? B511 B56 B55 107.8(10) . . ? B510 B56 B55 59.2(8) . . ? C52 B56 H56 124.9 . . ? C51 B56 H56 125.3 . . ? B511 B56 H56 122.1 . . ? B510 B56 H56 122.9 . . ? B55 B56 H56 122.9 . . ? C52 B57 B512 104.4(8) . . ? C52 B57 B511 56.8(6) . . ? B512 B57 B511 61.0(7) . . ? C52 B57 B58 106.7(7) . . ? B512 B57 B58 61.8(7) . . ? B511 B57 B58 110.8(9) . . ? C52 B57 Co3C 64.2(5) . . ? B512 B57 Co3C 119.3(7) . . ? B511 B57 Co3C 116.6(7) . . ? B58 B57 Co3C 65.8(5) . . ? C52 B57 H57 126.1 . . ? B512 B57 H57 119.8 . . ? B511 B57 H57 120.0 . . ? B58 B57 H57 120.3 . . ? Co3C B57 H57 111.7 . . ? O11C B58 B57 123.8(7) . . ? O11C B58 B54 126.0(8) . . ? B57 B58 B54 105.1(7) . . ? O11C B58 B59 120.1(9) . . ? B57 B58 B59 104.3(8) . . ? B54 B58 B59 59.1(6) . . ? O11C B58 B512 118.5(8) . . ? B57 B58 B512 57.1(7) . . ? B54 B58 B512 105.9(7) . . ? B59 B58 B512 59.6(6) . . ? O11C B58 Co3C 118.0(6) . . ? B57 B58 Co3C 63.3(5) . . ? B54 B58 Co3C 63.2(5) . . ? B59 B58 Co3C 114.2(6) . . ? B512 B58 Co3C 113.3(7) . . ? B55 B59 B510 59.4(7) . . ? B55 B59 B54 60.5(6) . . ? B510 B59 B54 108.6(9) . . ? B55 B59 B512 107.1(10) . . ? B510 B59 B512 60.6(7) . . ? B54 B59 B512 107.4(9) . . ? B55 B59 B58 109.2(9) . . ? B510 B59 B58 110.1(9) . . ? B54 B59 B58 60.4(6) . . ? B512 B59 B58 60.2(6) . . ? B55 B59 H59 121.9 . . ? B510 B59 H59 120.9 . . ? B54 B59 H59 121.7 . . ? B512 B59 H59 122.4 . . ? B58 B59 H59 120.4 . . ? B55 B510 B56 60.4(8) . . ? B55 B510 B59 59.9(7) . . ? B56 B510 B59 108.5(9) . . ? B55 B510 B511 106.7(10) . . ? B56 B510 B511 58.9(8) . . ? B59 B510 B511 107.6(8) . . ? B55 B510 B512 107.5(8) . . ? B56 B510 B512 106.7(9) . . ? B59 B510 B512 60.6(7) . . ? B511 B510 B512 59.0(7) . . ? B55 B510 H510 122.0 . . ? B56 B510 H510 122.0 . . ? B59 B510 H510 121.1 . . ? B511 B510 H510 122.9 . . ? B512 B510 H510 122.3 . . ? C52 B511 B56 59.0(7) . . ? C52 B511 B57 59.9(6) . . ? B56 B511 B57 109.0(9) . . ? C52 B511 B512 104.9(9) . . ? B56 B511 B512 108.7(11) . . ? B57 B511 B512 58.5(7) . . ? C52 B511 B510 104.4(9) . . ? B56 B511 B510 59.7(8) . . ? B57 B511 B510 107.2(10) . . ? B512 B511 B510 60.6(8) . . ? C52 B511 H511 124.4 . . ? B56 B511 H511 120.8 . . ? B57 B511 H511 121.6 . . ? B512 B511 H511 122.4 . . ? B510 B511 H511 122.8 . . ? B57 B512 B511 60.5(7) . . ? B57 B512 B510 108.7(9) . . ? B511 B512 B510 60.4(8) . . ? B57 B512 B59 107.9(8) . . ? B511 B512 B59 107.3(9) . . ? B510 B512 B59 58.8(7) . . ? B57 B512 B58 61.1(6) . . ? B511 B512 B58 110.0(9) . . ? B510 B512 B58 108.6(8) . . ? B59 B512 B58 60.2(6) . . ? B57 B512 H512 121.1 . . ? B511 B512 H512 121.1 . . ? B510 B512 H512 121.7 . . ? B59 B512 H512 122.8 . . ? B58 B512 H512 120.4 . . ? C62 C61 B65 107.6(7) . . ? C62 C61 B66 60.0(5) . . ? B65 C61 B66 60.8(6) . . ? C62 C61 B64 108.8(6) . . ? B65 C61 B64 62.4(5) . . ? B66 C61 B64 112.2(7) . . ? C62 C61 Co3C 65.8(4) . . ? B65 C61 Co3C 122.2(6) . . ? B66 C61 Co3C 121.5(6) . . ? B64 C61 Co3C 66.5(4) . . ? C62 C61 H61 123.6 . . ? B65 C61 H61 118.7 . . ? B66 C61 H61 117.9 . . ? B64 C61 H61 120.0 . . ? Co3C C61 H61 108.9 . . ? B67 C62 C61 110.8(6) . . ? B67 C62 B66 112.5(7) . . ? C61 C62 B66 62.5(5) . . ? B67 C62 B611 62.1(6) . . ? C61 C62 B611 113.5(7) . . ? B66 C62 B611 62.7(6) . . ? B67 C62 Co3C 67.5(4) . . ? C61 C62 Co3C 66.0(4) . . ? B66 C62 Co3C 124.0(6) . . ? B611 C62 Co3C 125.1(6) . . ? B67 C62 H62 120.5 . . ? C61 C62 H62 120.6 . . ? B66 C62 H62 116.5 . . ? B611 C62 H62 115.8 . . ? Co3C C62 H62 107.4 . . ? C61 B64 B69 103.6(6) . . ? C61 B64 B65 57.6(5) . . ? B69 B64 B65 58.9(5) . . ? C61 B64 B68 104.7(6) . . ? B69 B64 B68 59.8(5) . . ? B65 B64 B68 106.5(7) . . ? C61 B64 Co3C 63.1(4) . . ? B69 B64 Co3C 116.9(6) . . ? B65 B64 Co3C 115.0(6) . . ? B68 B64 Co3C 65.1(4) . . ? C61 B64 H64 125.9 . . ? B69 B64 H64 121.3 . . ? B65 B64 H64 121.7 . . ? B68 B64 H64 122.8 . . ? Co3C B64 H64 112.9 . . ? C61 B65 B66 60.5(6) . . ? C61 B65 B69 106.4(7) . . ? B66 B65 B69 107.8(7) . . ? C61 B65 B610 108.0(7) . . ? B66 B65 B610 60.6(6) . . ? B69 B65 B610 59.4(5) . . ? C61 B65 B64 60.0(5) . . ? B66 B65 B64 110.0(7) . . ? B69 B65 B64 60.2(5) . . ? B610 B65 B64 109.2(7) . . ? C61 B65 H65 122.4 . . ? B66 B65 H65 120.7 . . ? B69 B65 H65 122.8 . . ? B610 B65 H65 121.4 . . ? B64 B65 H65 120.5 . . ? C62 B66 C61 57.6(5) . . ? C62 B66 B65 104.0(7) . . ? C61 B66 B65 58.7(5) . . ? C62 B66 B610 105.1(7) . . ? C61 B66 B610 106.4(7) . . ? B65 B66 B610 60.4(6) . . ? C62 B66 B611 59.1(6) . . ? C61 B66 B611 106.6(7) . . ? B65 B66 B611 108.5(7) . . ? B610 B66 B611 60.4(6) . . ? C62 B66 H66 124.8 . . ? C61 B66 H66 123.3 . . ? B65 B66 H66 122.5 . . ? B610 B66 H66 122.3 . . ? B611 B66 H66 121.2 . . ? C62 B67 B68 109.7(7) . . ? C62 B67 B612 108.2(7) . . ? B68 B67 B612 62.6(6) . . ? C62 B67 B611 60.9(5) . . ? B68 B67 B611 113.1(7) . . ? B612 B67 B611 60.7(6) . . ? C62 B67 Co3C 65.0(4) . . ? B68 B67 Co3C 67.0(5) . . ? B612 B67 Co3C 122.4(6) . . ? B611 B67 Co3C 121.8(6) . . ? C62 B67 H67 123.2 . . ? B68 B67 H67 119.2 . . ? B612 B67 H67 118.6 . . ? B611 B67 H67 117.4 . . ? Co3C B67 H67 109.1 . . ? B67 B68 B612 58.7(6) . . ? B67 B68 B69 104.5(7) . . ? B612 B68 B69 59.2(6) . . ? B67 B68 B64 106.0(6) . . ? B612 B68 B64 107.5(7) . . ? B69 B68 B64 59.5(5) . . ? B67 B68 Co3C 64.5(5) . . ? B612 B68 Co3C 116.8(6) . . ? B69 B68 Co3C 115.7(6) . . ? B64 B68 Co3C 64.0(4) . . ? B67 B68 H68 124.3 . . ? B612 B68 H68 120.4 . . ? B69 B68 H68 121.9 . . ? B64 B68 H68 122.8 . . ? Co3C B68 H68 113.0 . . ? B610 B69 B65 60.7(6) . . ? B610 B69 B612 60.1(6) . . ? B65 B69 B612 107.8(7) . . ? B610 B69 B64 110.8(7) . . ? B65 B69 B64 60.9(5) . . ? B612 B69 B64 109.3(7) . . ? B610 B69 B68 109.5(7) . . ? B65 B69 B68 108.6(7) . . ? B612 B69 B68 60.3(6) . . ? B64 B69 B68 60.7(5) . . ? B610 B69 H69 120.3 . . ? B65 B69 H69 121.6 . . ? B612 B69 H69 121.8 . . ? B64 B69 H69 120.1 . . ? B68 B69 H69 121.2 . . ? B69 B610 B612 60.4(6) . . ? B69 B610 B65 59.9(5) . . ? B612 B610 B65 107.5(7) . . ? B69 B610 B66 107.0(7) . . ? B612 B610 B66 106.7(8) . . ? B65 B610 B66 59.0(6) . . ? B69 B610 B611 107.4(8) . . ? B612 B610 B611 58.9(6) . . ? B65 B610 B611 107.0(7) . . ? B66 B610 B611 59.9(6) . . ? B69 B610 H610 121.8 . . ? B612 B610 H610 122.2 . . ? B65 B610 H610 122.2 . . ? B66 B610 H610 122.6 . . ? B611 B610 H610 122.3 . . ? C62 B611 B67 57.0(5) . . ? C62 B611 B612 103.8(7) . . ? B67 B611 B612 59.1(6) . . ? C62 B611 B66 58.2(5) . . ? B67 B611 B66 104.8(7) . . ? B612 B611 B66 107.2(7) . . ? C62 B611 B610 103.9(7) . . ? B67 B611 B610 105.4(7) . . ? B612 B611 B610 59.8(6) . . ? B66 B611 B610 59.7(6) . . ? C62 B611 H611 125.3 . . ? B67 B611 H611 123.9 . . ? B612 B611 H611 122.5 . . ? B66 B611 H611 122.5 . . ? B610 B611 H611 123.0 . . ? B67 B612 B611 60.2(6) . . ? B67 B612 B610 107.4(7) . . ? B611 B612 B610 61.3(6) . . ? B67 B612 B69 105.4(7) . . ? B611 B612 B69 108.6(7) . . ? B610 B612 B69 59.5(6) . . ? B67 B612 B68 58.7(6) . . ? B611 B612 B68 109.5(7) . . ? B610 B612 B68 109.2(7) . . ? B69 B612 B68 60.5(6) . . ? B67 B612 H612 123.5 . . ? B611 B612 H612 120.3 . . ? B610 B612 H612 121.1 . . ? B69 B612 H612 122.6 . . ? B68 B612 H612 120.9 . . ? O2A P1 C30A 111.9(4) . . ? O2A P1 C40A 108.8(4) . . ? C30A P1 C40A 108.6(4) . . ? O2A P1 C19A 114.0(3) . . ? C30A P1 C19A 105.2(4) . . ? C40A P1 C19A 108.2(4) . . ? C18A O1A La1 150.0(5) . . ? P1 O2A La1 140.6(3) . . ? B18 O11A C12A 124.0(7) . . ? O11A C12A C13A 111.3(7) . . ? O11A C12A H12A 109.4 . . ? C13A C12A H12A 109.4 . . ? O11A C12A H12B 109.4 . . ? C13A C12A H12B 109.4 . . ? H12A C12A H12B 108.0 . . ? O14A C13A C12A 110.3(7) . . ? O14A C13A H13A 109.6 . . ? C12A C13A H13A 109.6 . . ? O14A C13A H13B 109.6 . . ? C12A C13A H13B 109.6 . . ? H13A C13A H13B 108.1 . . ? C13A O14A C15A 112.6(6) . . ? O14A C15A C16A 107.9(6) . . ? O14A C15A H15A 110.1 . . ? C16A C15A H15A 110.1 . . ? O14A C15A H15B 110.1 . . ? C16A C15A H15B 110.1 . . ? H15A C15A H15B 108.4 . . ? N17A C16A C15A 112.1(7) . . ? N17A C16A H16A 109.2 . . ? C15A C16A H16A 109.2 . . ? N17A C16A H16B 109.2 . . ? C15A C16A H16B 109.2 . . ? H16A C16A H16B 107.9 . . ? C18A N17A C20A 126.4(7) . . ? C18A N17A C16A 117.4(7) . . ? C20A N17A C16A 116.1(6) . . ? O1A C18A N17A 119.9(7) . . ? O1A C18A C19A 118.9(7) . . ? N17A C18A C19A 121.2(7) . . ? C18A C19A P1 112.3(6) . . ? C18A C19A H19A 109.2 . . ? P1 C19A H19A 109.2 . . ? C18A C19A H19B 109.2 . . ? P1 C19A H19B 109.2 . . ? H19A C19A H19B 107.9 . . ? N17A C20A C21A 112.4(7) . . ? N17A C20A H20A 109.1 . . ? C21A C20A H20A 109.1 . . ? N17A C20A H20B 109.1 . . ? C21A C20A H20B 109.1 . . ? H20A C20A H20B 107.9 . . ? C26A C21A C22A 118.7(8) . . ? C26A C21A C20A 120.9(8) . . ? C22A C21A C20A 120.4(7) . . ? C23A C22A C21A 120.3(9) . . ? C23A C22A H22A 119.8 . . ? C21A C22A H22A 119.8 . . ? C24A C23A C22A 119.5(9) . . ? C24A C23A H23A 120.3 . . ? C22A C23A H23A 120.3 . . ? C25A C24A C23A 120.3(9) . . ? C25A C24A H24A 119.8 . . ? C23A C24A H24A 119.8 . . ? C26A C25A C24A 119.8(9) . . ? C26A C25A H25A 120.1 . . ? C24A C25A H25A 120.1 . . ? C25A C26A C21A 121.3(9) . . ? C25A C26A H26A 119.3 . . ? C21A C26A H26A 119.3 . . ? C35A C30A C31A 119.5(8) . . ? C35A C30A P1 117.5(7) . . ? C31A C30A P1 123.0(7) . . ? C32A C31A C30A 120.1(9) . . ? C32A C31A H31A 120.0 . . ? C30A C31A H31A 120.0 . . ? C31A C32A C33A 119.8(10) . . ? C31A C32A H32A 120.1 . . ? C33A C32A H32A 120.1 . . ? C34A C33A C32A 119.7(10) . . ? C34A C33A H33A 120.2 . . ? C32A C33A H33A 120.2 . . ? C33A C34A C35A 121.6(11) . . ? C33A C34A H34A 119.2 . . ? C35A C34A H34A 119.2 . . ? C34A C35A C30A 119.3(10) . . ? C34A C35A H35A 120.4 . . ? C30A C35A H35A 120.4 . . ? C45A C40A C41A 120.3(8) . . ? C45A C40A P1 116.5(7) . . ? C41A C40A P1 123.1(6) . . ? C42A C41A C40A 119.4(8) . . ? C42A C41A H41A 120.3 . . ? C40A C41A H41A 120.3 . . ? C43A C42A C41A 120.4(9) . . ? C43A C42A H42A 119.8 . . ? C41A C42A H42A 119.8 . . ? C44A C43A C42A 120.7(8) . . ? C44A C43A H43A 119.6 . . ? C42A C43A H43A 119.6 . . ? C43A C44A C45A 120.0(9) . . ? C43A C44A H44A 120.0 . . ? C45A C44A H44A 120.0 . . ? C40A C45A C44A 119.2(9) . . ? C40A C45A H45A 120.4 . . ? C44A C45A H45A 120.4 . . ? O2B P2 C40B 110.3(4) . . ? O2B P2 C30B 112.3(3) . . ? C40B P2 C30B 107.6(4) . . ? O2B P2 C19B 114.9(3) . . ? C40B P2 C19B 106.2(4) . . ? C30B P2 C19B 105.1(4) . . ? C18B O1B La1 146.8(5) . . ? P2 O2B La1 137.4(3) . . ? B38 O11B C12B 122.6(7) . . ? O11B C12B C13B 111.2(7) . . ? O11B C12B H12C 109.4 . . ? C13B C12B H12C 109.4 . . ? O11B C12B H12D 109.4 . . ? C13B C12B H12D 109.4 . . ? H12C C12B H12D 108.0 . . ? O14B C13B C12B 108.6(7) . . ? O14B C13B H13C 110.0 . . ? C12B C13B H13C 110.0 . . ? O14B C13B H13D 110.0 . . ? C12B C13B H13D 110.0 . . ? H13C C13B H13D 108.4 . . ? C15B O14B C13B 113.4(6) . . ? O14B C15B C16B 108.2(7) . . ? O14B C15B H15C 110.1 . . ? C16B C15B H15C 110.1 . . ? O14B C15B H15D 110.1 . . ? C16B C15B H15D 110.1 . . ? H15C C15B H15D 108.4 . . ? N17B C16B C15B 111.2(6) . . ? N17B C16B H16C 109.4 . . ? C15B C16B H16C 109.4 . . ? N17B C16B H16D 109.4 . . ? C15B C16B H16D 109.4 . . ? H16C C16B H16D 108.0 . . ? C18B N17B C20B 126.2(6) . . ? C18B N17B C16B 118.0(6) . . ? C20B N17B C16B 115.6(6) . . ? O1B C18B N17B 121.1(7) . . ? O1B C18B C19B 118.9(7) . . ? N17B C18B C19B 119.9(7) . . ? C18B C19B P2 113.3(5) . . ? C18B C19B H19C 108.9 . . ? P2 C19B H19C 108.9 . . ? C18B C19B H19D 108.9 . . ? P2 C19B H19D 108.9 . . ? H19C C19B H19D 107.7 . . ? N17B C20B C21B 114.5(6) . . ? N17B C20B H20C 108.6 . . ? C21B C20B H20C 108.6 . . ? N17B C20B H20D 108.6 . . ? C21B C20B H20D 108.6 . . ? H20C C20B H20D 107.6 . . ? C22B C21B C26B 118.7(8) . . ? C22B C21B C20B 122.2(8) . . ? C26B C21B C20B 119.0(8) . . ? C21B C22B C23B 121.0(10) . . ? C21B C22B H22B 119.5 . . ? C23B C22B H22B 119.5 . . ? C22B C23B C24B 119.2(10) . . ? C22B C23B H23B 120.4 . . ? C24B C23B H23B 120.4 . . ? C25B C24B C23B 119.9(9) . . ? C25B C24B H24B 120.0 . . ? C23B C24B H24B 120.0 . . ? C24B C25B C26B 119.8(10) . . ? C24B C25B H25B 120.1 . . ? C26B C25B H25B 120.1 . . ? C21B C26B C25B 121.3(10) . . ? C21B C26B H26B 119.4 . . ? C25B C26B H26B 119.4 . . ? C35B C30B C31B 119.6(8) . . ? C35B C30B P2 123.2(6) . . ? C31B C30B P2 117.2(6) . . ? C32B C31B C30B 119.6(8) . . ? C32B C31B H31B 120.2 . . ? C30B C31B H31B 120.2 . . ? C33B C32B C31B 120.6(9) . . ? C33B C32B H32B 119.7 . . ? C31B C32B H32B 119.7 . . ? C34B C33B C32B 119.8(8) . . ? C34B C33B H33B 120.1 . . ? C32B C33B H33B 120.1 . . ? C33B C34B C35B 120.8(8) . . ? C33B C34B H34B 119.6 . . ? C35B C34B H34B 119.6 . . ? C30B C35B C34B 119.6(8) . . ? C30B C35B H35B 120.2 . . ? C34B C35B H35B 120.2 . . ? C41B C40B C45B 118.5(8) . . ? C41B C40B P2 119.5(6) . . ? C45B C40B P2 121.9(6) . . ? C42B C41B C40B 120.2(9) . . ? C42B C41B H41B 119.9 . . ? C40B C41B H41B 119.9 . . ? C43B C42B C41B 120.3(9) . . ? C43B C42B H42B 119.9 . . ? C41B C42B H42B 119.9 . . ? C42B C43B C44B 120.7(9) . . ? C42B C43B H43B 119.6 . . ? C44B C43B H43B 119.6 . . ? C43B C44B C45B 119.5(8) . . ? C43B C44B H44B 120.2 . . ? C45B C44B H44B 120.2 . . ? C44B C45B C40B 120.7(8) . . ? C44B C45B H45B 119.6 . . ? C40B C45B H45B 119.6 . . ? O2C P3 C30C 111.5(4) . . ? O2C P3 C40C 111.0(3) . . ? C30C P3 C40C 106.2(4) . . ? O2C P3 C19C 113.4(3) . . ? C30C P3 C19C 107.9(4) . . ? C40C P3 C19C 106.4(4) . . ? C18C O1C La1 146.0(5) . . ? P3 O2C La1 136.1(3) . . ? B58 O11C C12C 119.6(7) . . ? O11C C12C C13C 112.9(7) . . ? O11C C12C H12E 109.0 . . ? C13C C12C H12E 109.0 . . ? O11C C12C H12F 109.0 . . ? C13C C12C H12F 109.0 . . ? H12E C12C H12F 107.8 . . ? O14C C13C C12C 111.3(7) . . ? O14C C13C H13E 109.4 . . ? C12C C13C H13E 109.4 . . ? O14C C13C H13F 109.4 . . ? C12C C13C H13F 109.4 . . ? H13E C13C H13F 108.0 . . ? C15C O14C C13C 111.7(6) . . ? O14C C15C C16C 110.1(7) . . ? O14C C15C H15E 109.6 . . ? C16C C15C H15E 109.6 . . ? O14C C15C H15F 109.6 . . ? C16C C15C H15F 109.6 . . ? H15E C15C H15F 108.2 . . ? N17C C16C C15C 113.6(7) . . ? N17C C16C H16E 108.8 . . ? C15C C16C H16E 108.8 . . ? N17C C16C H16F 108.8 . . ? C15C C16C H16F 108.8 . . ? H16E C16C H16F 107.7 . . ? C18C N17C C20C 122.7(7) . . ? C18C N17C C16C 118.1(7) . . ? C20C N17C C16C 118.5(6) . . ? O1C C18C N17C 120.4(7) . . ? O1C C18C C19C 120.4(7) . . ? N17C C18C C19C 119.2(7) . . ? C18C C19C P3 110.7(5) . . ? C18C C19C H19E 109.5 . . ? P3 C19C H19E 109.5 . . ? C18C C19C H19F 109.5 . . ? P3 C19C H19F 109.5 . . ? H19E C19C H19F 108.1 . . ? N17C C20C C21C 114.9(7) . . ? N17C C20C H20E 108.5 . . ? C21C C20C H20E 108.5 . . ? N17C C20C H20F 108.5 . . ? C21C C20C H20F 108.5 . . ? H20E C20C H20F 107.5 . . ? C26C C21C C22C 119.1(9) . . ? C26C C21C C20C 123.5(8) . . ? C22C C21C C20C 117.3(8) . . ? C23C C22C C21C 121.0(10) . . ? C23C C22C H22C 119.5 . . ? C21C C22C H22C 119.5 . . ? C22C C23C C24C 118.7(10) . . ? C22C C23C H23C 120.7 . . ? C24C C23C H23C 120.7 . . ? C25C C24C C23C 119.9(10) . . ? C25C C24C H24C 120.0 . . ? C23C C24C H24C 120.0 . . ? C24C C25C C26C 120.8(10) . . ? C24C C25C H25C 119.6 . . ? C26C C25C H25C 119.6 . . ? C21C C26C C25C 120.6(10) . . ? C21C C26C H26C 119.7 . . ? C25C C26C H26C 119.7 . . ? C35C C30C C31C 118.9(9) . . ? C35C C30C P3 122.7(7) . . ? C31C C30C P3 118.2(7) . . ? C32C C31C C30C 121.4(10) . . ? C32C C31C H31C 119.3 . . ? C30C C31C H31C 119.3 . . ? C33C C32C C31C 117.9(11) . . ? C33C C32C H32C 121.1 . . ? C31C C32C H32C 121.1 . . ? C32C C33C C34C 122.8(10) . . ? C32C C33C H33C 118.6 . . ? C34C C33C H33C 118.6 . . ? C33C C34C C35C 118.1(10) . . ? C33C C34C H34C 120.9 . . ? C35C C34C H34C 120.9 . . ? C30C C35C C34C 120.8(10) . . ? C30C C35C H35C 119.6 . . ? C34C C35C H35C 119.6 . . ? C41C C40C C45C 118.5(8) . . ? C41C C40C P3 126.7(6) . . ? C45C C40C P3 114.8(7) . . ? C42C C41C C40C 119.9(9) . . ? C42C C41C H41C 120.1 . . ? C40C C41C H41C 120.1 . . ? C43C C42C C41C 121.4(9) . . ? C43C C42C H42C 119.3 . . ? C41C C42C H42C 119.3 . . ? C42C C43C C44C 119.9(9) . . ? C42C C43C H43C 120.0 . . ? C44C C43C H43C 120.0 . . ? C45C C44C C43C 118.1(10) . . ? C45C C44C H44C 121.0 . . ? C43C C44C H44C 121.0 . . ? C44C C45C C40C 122.0(10) . . ? C44C C45C H45C 119.0 . . ? C40C C45C H45C 119.0 . . ? Cl1D C1D Cl2D 111.4(9) . . ? Cl1D C1D H1D1 109.4 . . ? Cl2D C1D H1D1 109.4 . . ? Cl1D C1D H1D2 109.4 . . ? Cl2D C1D H1D2 109.4 . . ? H1D1 C1D H1D2 108.0 . . ? C2S C1S C6S 120.0 . . ? C2S C1S H1S 120.0 . . ? C6S C1S H1S 120.0 . . ? C1S C2S C3S 120.0 . . ? C1S C2S H2S 120.0 . . ? C3S C2S H2S 120.0 . . ? C2S C3S C4S 120.0 . . ? C2S C3S H3S 120.0 . . ? C4S C3S H3S 120.0 . . ? C5S C4S C3S 120.0 . . ? C5S C4S H4S 120.0 . . ? C3S C4S H4S 120.0 . . ? C4S C5S C6S 120.0 . . ? C4S C5S H5S 120.0 . . ? C6S C5S H5S 120.0 . . ? C5S C6S C1S 120.0 . . ? C5S C6S H6S 120.0 . . ? C1S C6S H6S 120.0 . . ? _diffrn_measured_fraction_theta_max 0.991 _diffrn_reflns_theta_full 24.12 _diffrn_measured_fraction_theta_full 0.991 _refine_diff_density_max 1.678 _refine_diff_density_min -0.737 _refine_diff_density_rms 0.146