# Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2005 data_global _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 _publ_contact_author_name 'William Evans' _publ_contact_author_address ; Chemistry University of California, Irvine 516 Rowland Hall Irvine CA UNITED STATES OF AMERICA ; _publ_contact_author_email WEVANS@UCI.EDU _publ_section_title ; A structural study of the Lewis acidity of aluminum versus samarium in a mixed alkyl carboxylate complex ; loop_ _publ_author_name 'William Evans' 'Joseph W. Ziller' data_tmc30 _database_code_depnum_ccdc_archive 'CCDC 280597' _audit_creation_method SHELXTL _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C78 H124 Al2 O4 Sm2' _chemical_formula_weight 1480.43 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Sm Sm -0.1638 3.4418 '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 14.0142(12) _cell_length_b 16.4990(14) _cell_length_c 17.2310(14) _cell_angle_alpha 79.9810(10) _cell_angle_beta 85.9860(10) _cell_angle_gamma 85.1370(10) _cell_volume 3903.1(6) _cell_formula_units_Z 2 _cell_measurement_temperature 163(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description plate _exptl_crystal_colour orange _exptl_crystal_size_max 0.29 _exptl_crystal_size_mid 0.26 _exptl_crystal_size_min 0.12 _exptl_crystal_density_meas n/a _exptl_crystal_density_diffrn 1.260 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1548 _exptl_absorpt_coefficient_mu 1.556 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6611 _exptl_absorpt_correction_T_max 0.8353 _exptl_absorpt_process_details 'Bruker SADABS' _exptl_special_details ; ? ; _diffrn_ambient_temperature 163(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'normal-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number '50 frames' _diffrn_standards_interval_count 'initial 50 frames recollected' _diffrn_standards_interval_time ? _diffrn_standards_decay_% '< 1.0' _diffrn_reflns_number 43498 _diffrn_reflns_av_R_equivalents 0.0244 _diffrn_reflns_av_sigmaI/netI 0.0326 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 1.26 _diffrn_reflns_theta_max 28.33 _reflns_number_total 18880 _reflns_number_gt 15456 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART/SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'Bruker SHELXTL' _computing_structure_refinement 'Bruker SHELXTL' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.0369P)^2^+3.6358P] 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 constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 18880 _refine_ls_number_parameters 753 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0420 _refine_ls_R_factor_gt 0.0303 _refine_ls_wR_factor_ref 0.0794 _refine_ls_wR_factor_gt 0.0726 _refine_ls_goodness_of_fit_ref 1.032 _refine_ls_restrained_S_all 1.032 _refine_ls_shift/su_max 0.032 _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 Sm1 Sm 0.478350(9) 0.128480(7) 0.207483(7) 0.02010(4) Uani 1 1 d . . . Al1 Al 0.71884(6) 0.10839(5) 0.29214(5) 0.02488(16) Uani 1 1 d . . . O1 O 0.47937(13) -0.01056(11) 0.28124(10) 0.0259(4) Uani 1 1 d . A . O2 O 0.61526(13) 0.04487(11) 0.28088(11) 0.0267(4) Uani 1 1 d . A . C1 C 0.3818(2) 0.1407(2) 0.34759(16) 0.0333(6) Uani 1 1 d . A . C2 C 0.31129(19) 0.12788(17) 0.29613(16) 0.0276(6) Uani 1 1 d . A . C3 C 0.30036(19) 0.19955(17) 0.23871(16) 0.0267(5) Uani 1 1 d . A . C4 C 0.36527(19) 0.25624(17) 0.25253(18) 0.0303(6) Uani 1 1 d . A . C5 C 0.4140(2) 0.2207(2) 0.32114(17) 0.0340(7) Uani 1 1 d . A . C6 C 0.4110(3) 0.0841(3) 0.42161(17) 0.0519(10) Uani 1 1 d . . . H6A H 0.3774 0.1034 0.4676 0.078 Uiso 1 1 calc R A . H6B H 0.4804 0.0839 0.4258 0.078 Uiso 1 1 calc R . . H6C H 0.3941 0.0281 0.4197 0.078 Uiso 1 1 calc R . . C7 C 0.2523(2) 0.0548(2) 0.3061(2) 0.0442(8) Uani 1 1 d . . . H7A H 0.1988 0.0613 0.3448 0.066 Uiso 1 1 calc R A . H7B H 0.2924 0.0045 0.3246 0.066 Uiso 1 1 calc R . . H7C H 0.2272 0.0508 0.2553 0.066 Uiso 1 1 calc R . . C8 C 0.2188(2) 0.2219(2) 0.1847(2) 0.0457(8) Uani 1 1 d . . . H8A H 0.1643 0.2478 0.2124 0.069 Uiso 1 1 calc R A . H8B H 0.1995 0.1718 0.1685 0.069 Uiso 1 1 calc R . . H8C H 0.2395 0.2605 0.1378 0.069 Uiso 1 1 calc R . . C9 C 0.3713(2) 0.34246(19) 0.2083(2) 0.0491(9) Uani 1 1 d . . . H9A H 0.3185 0.3783 0.2271 0.074 Uiso 1 1 calc R A . H9B H 0.3666 0.3427 0.1518 0.074 Uiso 1 1 calc R . . H9C H 0.4327 0.3628 0.2170 0.074 Uiso 1 1 calc R . . C10 C 0.4755(2) 0.2655(3) 0.3655(2) 0.0572(11) Uani 1 1 d . . . H10A H 0.4358 0.2888 0.4065 0.086 Uiso 1 1 calc R A . H10B H 0.5047 0.3101 0.3288 0.086 Uiso 1 1 calc R . . H10C H 0.5262 0.2268 0.3900 0.086 Uiso 1 1 calc R . . C11 C 0.5139(2) 0.02424(18) 0.09932(17) 0.0254(11) Uiso 0.50 1 d PG A 1 C12 C 0.4219(2) 0.0651(2) 0.0851(2) 0.0227(10) Uiso 0.50 1 d PG A 1 C13 C 0.4343(2) 0.1495(2) 0.0551(2) 0.0168(9) Uiso 0.50 1 d PG A 1 C14 C 0.5339(3) 0.16080(19) 0.0506(2) 0.0191(9) Uiso 0.50 1 d PG A 1 C15 C 0.5831(2) 0.0834(2) 0.0780(2) 0.0264(11) Uiso 0.50 1 d PG A 1 C16 C 0.5344(4) -0.0662(3) 0.1314(3) 0.0538(18) Uiso 0.50 1 d PG A 1 H16A H 0.5427 -0.0974 0.0876 0.081 Uiso 0.50 1 calc PR A 1 H16B H 0.4807 -0.0861 0.1672 0.081 Uiso 0.50 1 calc PR A 1 H16C H 0.5932 -0.0738 0.1603 0.081 Uiso 0.50 1 calc PR A 1 C17 C 0.3310(5) 0.0225(4) 0.0993(4) 0.0444(15) Uiso 0.50 1 d P A 1 H17A H 0.3339 -0.0216 0.0675 0.067 Uiso 0.50 1 calc PR A 1 H17B H 0.2768 0.0624 0.0842 0.067 Uiso 0.50 1 calc PR A 1 H17C H 0.3225 -0.0012 0.1553 0.067 Uiso 0.50 1 calc PR A 1 C18 C 0.3613(5) 0.2123(4) 0.0149(4) 0.0385(14) Uiso 0.50 1 d P A 1 H18A H 0.3764 0.2215 -0.0423 0.058 Uiso 0.50 1 calc PR A 1 H18B H 0.3627 0.2643 0.0347 0.058 Uiso 0.50 1 calc PR A 1 H18C H 0.2972 0.1919 0.0260 0.058 Uiso 0.50 1 calc PR A 1 C19 C 0.5804(5) 0.2370(4) 0.0093(4) 0.0382(13) Uiso 0.50 1 d P A 1 H19A H 0.5822 0.2386 -0.0479 0.057 Uiso 0.50 1 calc PR A 1 H19B H 0.6459 0.2356 0.0262 0.057 Uiso 0.50 1 calc PR A 1 H19C H 0.5432 0.2862 0.0227 0.057 Uiso 0.50 1 calc PR A 1 C20 C 0.6910(5) 0.0666(4) 0.0750(4) 0.0467(16) Uiso 0.50 1 d P A 1 H20A H 0.7135 0.0552 0.0225 0.070 Uiso 0.50 1 calc PR A 1 H20B H 0.7085 0.0187 0.1149 0.070 Uiso 0.50 1 calc PR A 1 H20C H 0.7207 0.1149 0.0854 0.070 Uiso 0.50 1 calc PR A 1 C11A C 0.5536(2) 0.04032(18) 0.09213(17) 0.0215(10) Uiso 0.50 1 d PG A 2 C12A C 0.4554(2) 0.0276(2) 0.0999(2) 0.0251(11) Uiso 0.50 1 d PG A 2 C13A C 0.4044(3) 0.1032(3) 0.0737(2) 0.0345(13) Uiso 0.50 1 d PG A 2 C14A C 0.4711(3) 0.1627(2) 0.0496(2) 0.0326(13) Uiso 0.50 1 d PG A 2 C15A C 0.5633(2) 0.1238(2) 0.0610(2) 0.0269(11) Uiso 0.50 1 d PG A 2 C16A C 0.6335(4) -0.0237(3) 0.1132(3) 0.0534(18) Uiso 0.50 1 d PG A 2 H16D H 0.6288 -0.0698 0.0850 0.080 Uiso 0.50 1 calc PR A 2 H16E H 0.6293 -0.0438 0.1702 0.080 Uiso 0.50 1 calc PR A 2 H16F H 0.6951 0.0005 0.0982 0.080 Uiso 0.50 1 calc PR A 2 C17A C 0.4137(6) -0.0552(5) 0.1244(5) 0.0541(18) Uiso 0.50 1 d P A 2 H17D H 0.4293 -0.0888 0.0830 0.081 Uiso 0.50 1 calc PR A 2 H17E H 0.3439 -0.0470 0.1326 0.081 Uiso 0.50 1 calc PR A 2 H17F H 0.4409 -0.0835 0.1737 0.081 Uiso 0.50 1 calc PR A 2 C18A C 0.2985(6) 0.1088(6) 0.0550(5) 0.065(2) Uiso 0.50 1 d P A 2 H18D H 0.2929 0.0912 0.0042 0.097 Uiso 0.50 1 calc PR A 2 H18E H 0.2715 0.1659 0.0524 0.097 Uiso 0.50 1 calc PR A 2 H18F H 0.2632 0.0729 0.0966 0.097 Uiso 0.50 1 calc PR A 2 C19A C 0.4438(7) 0.2487(5) 0.0077(5) 0.065(2) Uiso 0.50 1 d P A 2 H19D H 0.4392 0.2479 -0.0486 0.098 Uiso 0.50 1 calc PR A 2 H19E H 0.4926 0.2855 0.0146 0.098 Uiso 0.50 1 calc PR A 2 H19F H 0.3816 0.2684 0.0300 0.098 Uiso 0.50 1 calc PR A 2 C20A C 0.6533(6) 0.1637(5) 0.0311(5) 0.060(2) Uiso 0.50 1 d P A 2 H20D H 0.6661 0.1595 -0.0248 0.090 Uiso 0.50 1 calc PR A 2 H20E H 0.7068 0.1357 0.0614 0.090 Uiso 0.50 1 calc PR A 2 H20F H 0.6461 0.2219 0.0370 0.090 Uiso 0.50 1 calc PR A 2 C21 C 0.56362(18) -0.01814(16) 0.30132(13) 0.0217(5) Uani 1 1 d . A . C22 C 0.60419(19) -0.09763(15) 0.34500(14) 0.0233(5) Uani 1 1 d . . . C23 C 0.5429(2) -0.16008(19) 0.37061(18) 0.0394(7) Uani 1 1 d . A . H23A H 0.4765 -0.1510 0.3611 0.047 Uiso 1 1 calc R . . C24 C 0.5791(3) -0.2358(2) 0.4101(2) 0.0516(9) Uani 1 1 d . . . H24A H 0.5373 -0.2784 0.4284 0.062 Uiso 1 1 calc R A . C25 C 0.6757(3) -0.24918(19) 0.42268(18) 0.0450(8) Uani 1 1 d . A . H25A H 0.7005 -0.3014 0.4488 0.054 Uiso 1 1 calc R . . C26 C 0.7365(2) -0.1872(2) 0.39750(18) 0.0442(8) Uani 1 1 d . . . H26A H 0.8029 -0.1965 0.4069 0.053 Uiso 1 1 calc R A . C27 C 0.7008(2) -0.11128(19) 0.35848(17) 0.0359(7) Uani 1 1 d . A . H27A H 0.7427 -0.0686 0.3410 0.043 Uiso 1 1 calc R . . C28 C 0.6589(2) 0.21054(16) 0.22577(15) 0.0269(5) Uani 1 1 d . A . H28A H 0.6443 0.1953 0.1750 0.032 Uiso 1 1 calc R . . H28B H 0.5967 0.2252 0.2527 0.032 Uiso 1 1 calc R . . C29 C 0.7142(2) 0.28959(17) 0.20632(18) 0.0367(7) Uani 1 1 d . . . H29A H 0.7765 0.2752 0.1782 0.044 Uiso 1 1 calc R A . C30 C 0.6612(3) 0.35916(19) 0.1524(2) 0.0550(10) Uani 1 1 d . A . H30A H 0.7010 0.4062 0.1393 0.082 Uiso 1 1 calc R . . H30B H 0.6007 0.3760 0.1792 0.082 Uiso 1 1 calc R . . H30C H 0.6478 0.3400 0.1038 0.082 Uiso 1 1 calc R . . C31 C 0.7370(3) 0.3188(2) 0.2819(2) 0.0556(10) Uani 1 1 d . A . H31A H 0.7791 0.3643 0.2687 0.083 Uiso 1 1 calc R . . H31B H 0.7692 0.2730 0.3170 0.083 Uiso 1 1 calc R . . H31C H 0.6773 0.3378 0.3085 0.083 Uiso 1 1 calc R . . C32 C 0.7178(2) 0.1119(2) 0.40701(16) 0.0347(6) Uani 1 1 d . A . H32A H 0.6843 0.1651 0.4158 0.042 Uiso 1 1 calc R . . H32B H 0.6781 0.0678 0.4349 0.042 Uiso 1 1 calc R . . C33 C 0.8133(2) 0.1027(2) 0.44758(18) 0.0423(8) Uani 1 1 d . . . H33A H 0.8611 0.1336 0.4106 0.051 Uiso 1 1 calc R A . C34 C 0.8044(3) 0.1386(3) 0.5235(2) 0.0622(11) Uani 1 1 d . A . H34A H 0.8660 0.1295 0.5485 0.093 Uiso 1 1 calc R . . H34B H 0.7549 0.1116 0.5595 0.093 Uiso 1 1 calc R . . H34C H 0.7866 0.1980 0.5114 0.093 Uiso 1 1 calc R . . C35 C 0.8521(3) 0.0117(2) 0.4650(2) 0.0548(9) Uani 1 1 d . A . H35A H 0.9103 0.0071 0.4943 0.082 Uiso 1 1 calc R . . H35B H 0.8672 -0.0088 0.4152 0.082 Uiso 1 1 calc R . . H35C H 0.8035 -0.0210 0.4965 0.082 Uiso 1 1 calc R . . C36 C 0.8352(2) 0.05808(18) 0.23985(18) 0.0349(6) Uani 1 1 d . A . H36A H 0.8727 0.0237 0.2818 0.042 Uiso 1 1 calc R . . H36B H 0.8133 0.0203 0.2071 0.042 Uiso 1 1 calc R . . C37 C 0.9044(2) 0.11484(19) 0.1873(2) 0.0402(7) Uani 1 1 d . . . H37A H 0.8660 0.1530 0.1475 0.048 Uiso 1 1 calc R A . C38 C 0.9808(3) 0.0656(2) 0.1426(2) 0.0619(11) Uani 1 1 d . A . H38A H 1.0242 0.1035 0.1108 0.093 Uiso 1 1 calc R . . H38B H 0.9495 0.0360 0.1080 0.093 Uiso 1 1 calc R . . H38C H 1.0174 0.0259 0.1805 0.093 Uiso 1 1 calc R . . C39 C 0.9531(3) 0.1670(2) 0.2354(2) 0.0552(10) Uani 1 1 d . A . H39A H 0.9929 0.2053 0.1999 0.083 Uiso 1 1 calc R . . H39B H 0.9935 0.1309 0.2733 0.083 Uiso 1 1 calc R . . H39C H 0.9042 0.1984 0.2639 0.083 Uiso 1 1 calc R . . Sm2 Sm 0.008334(9) -0.365288(8) 0.204309(7) 0.02173(4) Uani 1 1 d . . . Al2 Al 0.28218(6) -0.40989(5) 0.30606(5) 0.02830(17) Uani 1 1 d . . . O3 O 0.06533(14) -0.47746(12) 0.28945(11) 0.0292(4) Uani 1 1 d . B . O4 O 0.21696(14) -0.50643(12) 0.32131(12) 0.0313(4) Uani 1 1 d . B . C40 C -0.0856(2) -0.3486(2) 0.34464(17) 0.0367(7) Uani 1 1 d . B . C41 C -0.1561(2) -0.36349(18) 0.29415(17) 0.0310(6) Uani 1 1 d . B . C42 C -0.1670(2) -0.29359(18) 0.23447(19) 0.0351(6) Uani 1 1 d . B . C43 C -0.1025(2) -0.23611(19) 0.2471(2) 0.0426(8) Uani 1 1 d . B . C44 C -0.0533(2) -0.2698(2) 0.3154(2) 0.0446(8) Uani 1 1 d . B . C45 C -0.0582(3) -0.4031(3) 0.42041(18) 0.0559(10) Uani 1 1 d . . . H45A H -0.0933 -0.3824 0.4651 0.084 Uiso 1 1 calc R B . H45B H 0.0109 -0.4027 0.4258 0.084 Uiso 1 1 calc R . . H45C H -0.0744 -0.4595 0.4197 0.084 Uiso 1 1 calc R . . C46 C -0.2144(2) -0.4376(2) 0.3062(2) 0.0430(8) Uani 1 1 d . . . H46A H -0.2720 -0.4277 0.3398 0.064 Uiso 1 1 calc R B . H46B H -0.1760 -0.4861 0.3317 0.064 Uiso 1 1 calc R . . H46C H -0.2330 -0.4472 0.2550 0.064 Uiso 1 1 calc R . . C47 C -0.2452(2) -0.2730(3) 0.1779(2) 0.0577(10) Uani 1 1 d . . . H47A H -0.2974 -0.2393 0.2004 0.087 Uiso 1 1 calc R B . H47B H -0.2696 -0.3241 0.1683 0.087 Uiso 1 1 calc R . . H47C H -0.2199 -0.2422 0.1280 0.087 Uiso 1 1 calc R . . C48 C -0.0986(3) -0.1506(2) 0.2000(3) 0.0735(14) Uani 1 1 d . . . H48A H -0.1622 -0.1213 0.2022 0.110 Uiso 1 1 calc R B . H48B H -0.0784 -0.1542 0.1450 0.110 Uiso 1 1 calc R . . H48C H -0.0525 -0.1207 0.2221 0.110 Uiso 1 1 calc R . . C49 C 0.0106(3) -0.2256(3) 0.3586(3) 0.0740(15) Uani 1 1 d . . . H49A H -0.0265 -0.2056 0.4028 0.111 Uiso 1 1 calc R B . H49B H 0.0356 -0.1786 0.3223 0.111 Uiso 1 1 calc R . . H49C H 0.0642 -0.2637 0.3787 0.111 Uiso 1 1 calc R . . C50 C -0.0107(2) -0.47983(16) 0.11097(15) 0.0198(9) Uiso 0.50 1 d PG B 1 C51 C -0.0714(2) -0.40940(19) 0.0808(2) 0.0191(9) Uiso 0.50 1 d PG B 1 C52 C -0.0121(2) -0.3442(2) 0.0491(2) 0.0228(12) Uiso 0.50 1 d PG B 1 C53 C 0.0852(2) -0.3743(2) 0.0597(2) 0.0226(11) Uiso 0.50 1 d PG B 1 C54 C 0.0861(2) -0.45814(19) 0.0980(2) 0.0160(9) Uiso 0.50 1 d PG B 1 C55 C -0.0433(3) -0.5631(3) 0.1500(3) 0.0394(14) Uiso 0.50 1 d PG B 1 H55A H -0.0590 -0.5940 0.1095 0.059 Uiso 0.50 1 calc PR B 1 H55B H -0.1002 -0.5553 0.1851 0.059 Uiso 0.50 1 calc PR B 1 H55C H 0.0083 -0.5941 0.1808 0.059 Uiso 0.50 1 calc PR B 1 C56 C -0.1774(5) -0.4135(4) 0.0709(4) 0.0399(14) Uiso 0.50 1 d P B 1 H56A H -0.1855 -0.4433 0.0276 0.060 Uiso 0.50 1 calc PR B 1 H56B H -0.2079 -0.3575 0.0588 0.060 Uiso 0.50 1 calc PR B 1 H56C H -0.2073 -0.4425 0.1199 0.060 Uiso 0.50 1 calc PR B 1 C57 C -0.0475(5) -0.2620(4) 0.0040(4) 0.0409(14) Uiso 0.50 1 d P B 1 H57A H -0.0370 -0.2625 -0.0528 0.061 Uiso 0.50 1 calc PR B 1 H57B H -0.0125 -0.2184 0.0184 0.061 Uiso 0.50 1 calc PR B 1 H57C H -0.1162 -0.2517 0.0169 0.061 Uiso 0.50 1 calc PR B 1 C58 C 0.1700(5) -0.3308(4) 0.0222(4) 0.0391(14) Uiso 0.50 1 d P B 1 H58A H 0.1886 -0.3488 -0.0283 0.059 Uiso 0.50 1 calc PR B 1 H58B H 0.2235 -0.3439 0.0571 0.059 Uiso 0.50 1 calc PR B 1 H58C H 0.1536 -0.2711 0.0132 0.059 Uiso 0.50 1 calc PR B 1 C59 C 0.1736(4) -0.5145(4) 0.1178(4) 0.0366(13) Uiso 0.50 1 d P B 1 H59A H 0.2028 -0.5327 0.0698 0.055 Uiso 0.50 1 calc PR B 1 H59B H 0.1555 -0.5627 0.1562 0.055 Uiso 0.50 1 calc PR B 1 H59C H 0.2197 -0.4851 0.1405 0.055 Uiso 0.50 1 calc PR B 1 C50A C -0.0410(3) -0.4426(2) 0.0862(2) 0.0333(12) Uiso 0.50 1 d PG B 2 C51A C -0.0272(3) -0.3620(2) 0.0482(3) 0.0310(14) Uiso 0.50 1 d PG B 2 C52A C 0.0708(3) -0.3506(3) 0.0461(3) 0.0333(14) Uiso 0.50 1 d PG B 2 C53A C 0.1176(3) -0.4242(3) 0.0827(3) 0.0358(13) Uiso 0.50 1 d PG B 2 C54A C 0.0485(3) -0.4810(2) 0.1075(2) 0.0342(13) Uiso 0.50 1 d PG B 2 C55A C -0.1343(4) -0.4808(4) 0.1012(4) 0.075(3) Uiso 0.50 1 d PG B 2 H55D H -0.1372 -0.5214 0.0663 0.113 Uiso 0.50 1 calc PR B 2 H55E H -0.1868 -0.4378 0.0908 0.113 Uiso 0.50 1 calc PR B 2 H55F H -0.1405 -0.5082 0.1563 0.113 Uiso 0.50 1 calc PR B 2 C56A C -0.0923(6) -0.2977(5) 0.0015(5) 0.060(2) Uiso 0.50 1 d P B 2 H56D H -0.0717 -0.2919 -0.0546 0.090 Uiso 0.50 1 calc PR B 2 H56E H -0.0895 -0.2448 0.0194 0.090 Uiso 0.50 1 calc PR B 2 H56F H -0.1582 -0.3145 0.0090 0.090 Uiso 0.50 1 calc PR B 2 C57A C 0.1242(6) -0.2800(5) -0.0023(5) 0.065(2) Uiso 0.50 1 d P B 2 H57D H 0.1315 -0.2875 -0.0576 0.097 Uiso 0.50 1 calc PR B 2 H57E H 0.1877 -0.2799 0.0183 0.097 Uiso 0.50 1 calc PR B 2 H57F H 0.0877 -0.2274 0.0015 0.097 Uiso 0.50 1 calc PR B 2 C58A C 0.2279(6) -0.4446(6) 0.0839(5) 0.066(2) Uiso 0.50 1 d P B 2 H58D H 0.2508 -0.4676 0.0367 0.099 Uiso 0.50 1 calc PR B 2 H58E H 0.2428 -0.4850 0.1311 0.099 Uiso 0.50 1 calc PR B 2 H58F H 0.2596 -0.3941 0.0847 0.099 Uiso 0.50 1 calc PR B 2 C59A C 0.0666(7) -0.5698(6) 0.1427(6) 0.078(3) Uiso 0.50 1 d P B 2 H59D H 0.0829 -0.6023 0.1004 0.117 Uiso 0.50 1 calc PR B 2 H59E H 0.0089 -0.5895 0.1731 0.117 Uiso 0.50 1 calc PR B 2 H59F H 0.1200 -0.5760 0.1776 0.117 Uiso 0.50 1 calc PR B 2 C60 C 0.13186(19) -0.52580(16) 0.31903(14) 0.0246(5) Uani 1 1 d . . . C61 C 0.11039(19) -0.61200(16) 0.35470(14) 0.0233(5) Uani 1 1 d . B . C62 C 0.0162(2) -0.63357(19) 0.36436(17) 0.0335(6) Uani 1 1 d . . . H62A H -0.0345 -0.5934 0.3485 0.040 Uiso 1 1 calc R B . C63 C -0.0046(2) -0.7136(2) 0.39710(19) 0.0420(7) Uani 1 1 d . B . H63A H -0.0692 -0.7278 0.4046 0.050 Uiso 1 1 calc R . . C64 C 0.0690(2) -0.77226(19) 0.41872(18) 0.0392(7) Uani 1 1 d . . . H64A H 0.0549 -0.8273 0.4401 0.047 Uiso 1 1 calc R B . C65 C 0.1630(2) -0.75184(18) 0.40964(17) 0.0344(6) Uani 1 1 d . B . H65A H 0.2133 -0.7926 0.4250 0.041 Uiso 1 1 calc R . . C66 C 0.1841(2) -0.67125(17) 0.37785(15) 0.0291(6) Uani 1 1 d . . . H66A H 0.2487 -0.6569 0.3720 0.035 Uiso 1 1 calc R B . C67 C 0.20020(19) -0.32190(17) 0.23820(16) 0.0298(6) Uani 1 1 d . B . H67A H 0.1830 -0.3460 0.1927 0.036 Uiso 1 1 calc R . . H67B H 0.1398 -0.3118 0.2696 0.036 Uiso 1 1 calc R . . C68 C 0.2379(2) -0.23657(19) 0.20458(19) 0.0400(7) Uani 1 1 d . . . H68A H 0.2945 -0.2455 0.1676 0.048 Uiso 1 1 calc R B . C69 C 0.1633(3) -0.1787(2) 0.1580(2) 0.0510(9) Uani 1 1 d . B . H69A H 0.1924 -0.1279 0.1331 0.077 Uiso 1 1 calc R . . H69B H 0.1091 -0.1653 0.1938 0.077 Uiso 1 1 calc R . . H69C H 0.1407 -0.2058 0.1171 0.077 Uiso 1 1 calc R . . C70 C 0.2713(3) -0.1950(2) 0.2694(3) 0.0639(12) Uani 1 1 d . B . H70A H 0.2926 -0.1405 0.2462 0.096 Uiso 1 1 calc R . . H70B H 0.3247 -0.2291 0.2952 0.096 Uiso 1 1 calc R . . H70C H 0.2182 -0.1887 0.3085 0.096 Uiso 1 1 calc R . . C71 C 0.2883(3) -0.38661(19) 0.41462(18) 0.0397(7) Uani 1 1 d . B . H71A H 0.2978 -0.3272 0.4106 0.048 Uiso 1 1 calc R . . H71B H 0.2251 -0.3963 0.4426 0.048 Uiso 1 1 calc R . . C72 C 0.3655(3) -0.4356(2) 0.46637(18) 0.0401(7) Uani 1 1 d . . . H72A H 0.4291 -0.4266 0.4374 0.048 Uiso 1 1 calc R B . C73 C 0.3685(3) -0.4064(2) 0.5451(2) 0.0577(10) Uani 1 1 d . B . H73A H 0.3778 -0.3473 0.5359 0.087 Uiso 1 1 calc R . . H73B H 0.4216 -0.4369 0.5743 0.087 Uiso 1 1 calc R . . H73C H 0.3078 -0.4164 0.5759 0.087 Uiso 1 1 calc R . . C74 C 0.3526(3) -0.5277(2) 0.47967(19) 0.0444(8) Uani 1 1 d . B . H74A H 0.3998 -0.5570 0.5159 0.067 Uiso 1 1 calc R . . H74B H 0.3618 -0.5477 0.4291 0.067 Uiso 1 1 calc R . . H74C H 0.2878 -0.5378 0.5025 0.067 Uiso 1 1 calc R . . C75 C 0.4011(2) -0.44680(19) 0.24890(19) 0.0383(7) Uani 1 1 d . B . H75A H 0.4409 -0.4829 0.2882 0.046 Uiso 1 1 calc R . . H75B H 0.3825 -0.4819 0.2122 0.046 Uiso 1 1 calc R . . C76 C 0.4649(2) -0.38429(19) 0.2021(2) 0.0426(8) Uani 1 1 d . . . H76A H 0.4245 -0.3447 0.1650 0.051 Uiso 1 1 calc R B . C77 C 0.5077(3) -0.3361(4) 0.2562(4) 0.134(3) Uani 1 1 d . B . H77A H 0.4570 -0.3166 0.2921 0.201 Uiso 1 1 calc R . . H77B H 0.5378 -0.2887 0.2247 0.201 Uiso 1 1 calc R . . H77C H 0.5561 -0.3718 0.2869 0.201 Uiso 1 1 calc R . . C78 C 0.5455(3) -0.4237(2) 0.1533(2) 0.0521(9) Uani 1 1 d . B . H78A H 0.5177 -0.4519 0.1156 0.078 Uiso 1 1 calc R . . H78B H 0.5853 -0.4637 0.1884 0.078 Uiso 1 1 calc R . . H78C H 0.5850 -0.3808 0.1246 0.078 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 Sm1 0.02515(7) 0.01887(7) 0.01633(6) -0.00385(5) -0.00180(4) 0.00040(5) Al1 0.0260(4) 0.0255(4) 0.0239(4) -0.0052(3) 0.0015(3) -0.0066(3) O1 0.0271(10) 0.0257(9) 0.0251(9) -0.0024(7) -0.0027(7) -0.0056(8) O2 0.0280(10) 0.0236(9) 0.0280(9) -0.0004(7) -0.0038(7) -0.0052(8) C1 0.0303(15) 0.0468(18) 0.0216(13) -0.0098(12) 0.0021(10) 0.0088(13) C2 0.0277(14) 0.0280(14) 0.0273(13) -0.0085(11) 0.0064(10) -0.0017(11) C3 0.0207(13) 0.0295(14) 0.0301(13) -0.0064(11) -0.0004(10) -0.0008(10) C4 0.0223(13) 0.0246(13) 0.0450(16) -0.0128(12) 0.0042(11) 0.0014(10) C5 0.0231(14) 0.0471(18) 0.0381(15) -0.0281(14) 0.0007(11) 0.0020(12) C6 0.049(2) 0.078(3) 0.0219(14) -0.0052(15) 0.0027(13) 0.0196(18) C7 0.0433(19) 0.0362(17) 0.0524(19) -0.0072(15) 0.0141(15) -0.0139(14) C8 0.0295(17) 0.063(2) 0.0432(18) -0.0054(16) -0.0082(13) 0.0043(15) C9 0.0396(19) 0.0250(15) 0.081(3) -0.0098(16) 0.0122(17) -0.0019(13) C10 0.0315(17) 0.091(3) 0.065(2) -0.060(2) 0.0009(16) -0.0052(18) C21 0.0263(13) 0.0250(13) 0.0149(11) -0.0063(9) 0.0018(9) -0.0051(10) C22 0.0327(14) 0.0194(12) 0.0177(11) -0.0036(9) 0.0006(10) -0.0020(10) C23 0.0469(19) 0.0324(16) 0.0393(16) 0.0048(13) -0.0143(14) -0.0179(14) C24 0.079(3) 0.0287(16) 0.0473(19) 0.0077(14) -0.0204(18) -0.0208(17) C25 0.073(3) 0.0223(15) 0.0352(16) 0.0005(12) -0.0046(15) 0.0115(15) C26 0.0419(19) 0.0456(19) 0.0365(16) 0.0029(14) 0.0087(13) 0.0170(15) C27 0.0337(16) 0.0335(16) 0.0344(15) 0.0041(12) 0.0078(12) 0.0036(12) C28 0.0356(15) 0.0241(13) 0.0220(12) -0.0058(10) 0.0044(10) -0.0087(11) C29 0.0406(17) 0.0247(14) 0.0443(17) -0.0083(12) 0.0171(13) -0.0103(12) C30 0.064(2) 0.0221(15) 0.072(2) 0.0020(15) 0.0235(19) -0.0045(15) C31 0.054(2) 0.052(2) 0.071(2) -0.0346(19) 0.0175(19) -0.0307(18) C32 0.0351(16) 0.0417(17) 0.0271(14) -0.0068(12) -0.0035(11) 0.0013(13) C33 0.0482(19) 0.0472(19) 0.0338(16) -0.0051(14) -0.0104(14) -0.0145(15) C34 0.091(3) 0.061(2) 0.041(2) -0.0103(18) -0.023(2) -0.023(2) C35 0.049(2) 0.067(3) 0.048(2) -0.0078(18) -0.0185(16) 0.0077(18) C36 0.0349(16) 0.0314(15) 0.0386(16) -0.0083(12) 0.0099(12) -0.0079(12) C37 0.0374(17) 0.0334(16) 0.0479(18) -0.0078(14) 0.0163(14) -0.0051(13) C38 0.061(3) 0.045(2) 0.071(3) -0.0042(18) 0.040(2) -0.0026(18) C39 0.039(2) 0.054(2) 0.074(3) -0.0128(19) 0.0101(18) -0.0177(17) Sm2 0.02452(7) 0.02042(7) 0.02108(7) -0.00611(5) -0.00482(5) 0.00195(5) Al2 0.0313(4) 0.0246(4) 0.0286(4) -0.0023(3) 0.0015(3) -0.0071(3) O3 0.0306(10) 0.0280(10) 0.0284(10) -0.0024(8) -0.0040(8) -0.0008(8) O4 0.0260(10) 0.0274(10) 0.0394(11) -0.0009(8) -0.0012(8) -0.0063(8) C40 0.0275(15) 0.0519(19) 0.0333(15) -0.0201(14) 0.0023(11) 0.0055(13) C41 0.0246(14) 0.0332(15) 0.0362(15) -0.0097(12) 0.0022(11) -0.0026(11) C42 0.0211(14) 0.0308(15) 0.0512(18) -0.0033(13) -0.0002(12) 0.0017(11) C43 0.0283(16) 0.0254(15) 0.075(2) -0.0172(15) 0.0093(15) 0.0013(12) C44 0.0264(16) 0.054(2) 0.063(2) -0.0401(18) 0.0093(14) -0.0052(14) C45 0.048(2) 0.092(3) 0.0261(16) -0.0150(17) 0.0012(14) 0.010(2) C46 0.0448(19) 0.0413(18) 0.0426(18) -0.0039(14) 0.0047(14) -0.0143(15) C47 0.0309(18) 0.065(3) 0.068(2) 0.016(2) -0.0114(16) 0.0008(17) C48 0.046(2) 0.0268(18) 0.142(4) -0.007(2) 0.014(2) 0.0036(16) C49 0.050(2) 0.107(4) 0.087(3) -0.079(3) 0.022(2) -0.030(2) C60 0.0296(14) 0.0250(13) 0.0196(11) -0.0054(10) 0.0008(10) -0.0021(10) C61 0.0268(13) 0.0236(13) 0.0198(11) -0.0051(10) 0.0005(9) -0.0027(10) C62 0.0305(15) 0.0346(16) 0.0346(15) 0.0007(12) -0.0061(11) -0.0064(12) C63 0.0394(18) 0.0390(17) 0.0480(18) 0.0005(14) -0.0064(14) -0.0174(14) C64 0.056(2) 0.0272(15) 0.0348(16) -0.0024(12) 0.0011(14) -0.0118(14) C65 0.0436(18) 0.0248(14) 0.0317(14) -0.0012(11) 0.0021(12) 0.0033(12) C66 0.0284(14) 0.0317(15) 0.0255(13) -0.0032(11) 0.0040(10) -0.0001(11) C67 0.0248(14) 0.0355(15) 0.0293(13) -0.0060(11) 0.0036(10) -0.0062(11) C68 0.0306(16) 0.0370(17) 0.0451(17) 0.0092(14) 0.0081(13) -0.0020(13) C69 0.061(2) 0.0393(19) 0.047(2) 0.0035(15) -0.0031(16) 0.0128(16) C70 0.064(3) 0.0352(19) 0.091(3) 0.0150(19) -0.032(2) -0.0286(18) C71 0.055(2) 0.0281(15) 0.0355(16) -0.0051(12) -0.0004(14) -0.0046(14) C72 0.051(2) 0.0405(18) 0.0300(15) -0.0049(13) -0.0023(13) -0.0138(15) C73 0.086(3) 0.055(2) 0.0366(18) -0.0103(16) -0.0069(18) -0.025(2) C74 0.056(2) 0.0373(18) 0.0387(17) 0.0005(14) -0.0116(15) -0.0048(15) C75 0.0374(17) 0.0315(16) 0.0436(17) -0.0026(13) 0.0034(13) -0.0017(13) C76 0.0367(18) 0.0310(16) 0.058(2) -0.0070(14) 0.0144(15) -0.0047(13) C77 0.061(3) 0.154(6) 0.231(7) -0.157(6) 0.077(4) -0.067(3) C78 0.044(2) 0.047(2) 0.063(2) -0.0119(17) 0.0202(17) -0.0027(16) _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 Sm1 Cnt1 2.439 . ? Sm1 Cnt2 2.447 . ? Sm1 O1 2.4208(18) . ? Sm1 O2 2.5431(18) . ? Sm1 C14A 2.687(4) . ? Sm1 C13 2.697(3) . ? Sm1 C13A 2.703(4) . ? Sm1 C12 2.703(3) . ? Sm1 C2 2.704(3) . ? Sm1 C1 2.714(3) . ? Sm1 C4 2.718(3) . ? Sm1 C15A 2.724(4) . ? Sm1 C3 2.724(3) . ? Sm1 C14 2.733(3) . ? Sm1 C5 2.742(3) . ? Sm1 C11 2.742(3) . ? Sm1 C12A 2.749(4) . ? Sm1 C15 2.761(4) . ? Sm1 C11A 2.762(3) . ? Sm1 C21 2.883(3) . ? Sm1 C28 3.029(3) . ? Al1 O2 1.9003(19) . ? Al1 C32 1.989(3) . ? Al1 C36 1.996(3) . ? Al1 C28 2.020(3) . ? O1 C21 1.244(3) . ? O2 C21 1.301(3) . ? C1 C5 1.419(4) . ? C1 C2 1.425(4) . ? C1 C6 1.503(4) . ? C2 C3 1.409(4) . ? C2 C7 1.498(4) . ? C3 C4 1.418(4) . ? C3 C8 1.506(4) . ? C4 C5 1.418(4) . ? C4 C9 1.499(4) . ? C5 C10 1.508(4) . ? C11 C15 1.420(2) . ? C11 C12 1.420(2) . ? C11 C16 1.509(2) . ? C12 C13 1.420(2) . ? C12 C17 1.491(7) . ? C13 C14 1.420(2) . ? C13 C18 1.507(7) . ? C14 C15 1.420(2) . ? C14 C19 1.508(7) . ? C15 C20 1.512(8) . ? C11A C15A 1.403(2) . ? C11A C12A 1.403(2) . ? C11A C16A 1.492(3) . ? C12A C13A 1.403(2) . ? C12A C17A 1.511(8) . ? C13A C14A 1.403(2) . ? C13A C18A 1.533(9) . ? C14A C15A 1.403(2) . ? C14A C19A 1.507(9) . ? C15A C20A 1.490(9) . ? C21 C22 1.483(4) . ? C22 C27 1.383(4) . ? C22 C23 1.391(4) . ? C23 C24 1.387(4) . ? C24 C25 1.380(5) . ? C25 C26 1.379(5) . ? C26 C27 1.385(4) . ? C28 C29 1.548(4) . ? C29 C30 1.521(5) . ? C29 C31 1.528(5) . ? C32 C33 1.538(4) . ? C33 C34 1.522(5) . ? C33 C35 1.537(5) . ? C36 C37 1.540(4) . ? C37 C39 1.524(5) . ? C37 C38 1.535(4) . ? Sm2 Cnt3 2.425 . ? Sm2 Cnt4 2.445 . ? Sm2 O3 2.2770(19) . ? Sm2 C53 2.667(4) . ? Sm2 C52 2.669(4) . ? Sm2 C41 2.686(3) . ? Sm2 C42 2.693(3) . ? Sm2 C54 2.703(3) . ? Sm2 C51 2.705(3) . ? Sm2 C43 2.706(3) . ? Sm2 C40 2.717(3) . ? Sm2 C50 2.726(3) . ? Sm2 C44 2.735(3) . ? Sm2 C50A 2.739(4) . ? Sm2 C54A 2.747(4) . ? Sm2 C51A 2.759(5) . ? Sm2 C53A 2.772(4) . ? Sm2 C52A 2.780(5) . ? Sm2 C67 2.962(3) . ? Al2 O4 1.873(2) . ? Al2 C75 1.982(3) . ? Al2 C71 1.983(3) . ? Al2 C67 2.027(3) . ? O3 C60 1.251(3) . ? O4 C60 1.266(3) . ? C40 C44 1.410(5) . ? C40 C41 1.425(4) . ? C40 C45 1.505(5) . ? C41 C42 1.411(4) . ? C41 C46 1.503(4) . ? C42 C43 1.418(4) . ? C42 C47 1.496(4) . ? C43 C44 1.409(5) . ? C43 C48 1.503(5) . ? C44 C49 1.511(4) . ? C50 C51 1.424(2) . ? C50 C54 1.424(2) . ? C50 C55 1.514(2) . ? C51 C52 1.424(2) . ? C51 C56 1.515(7) . ? C52 C53 1.425(2) . ? C52 C57 1.504(7) . ? C53 C54 1.424(2) . ? C53 C58 1.490(7) . ? C54 C59 1.497(7) . ? C50A C51A 1.399(3) . ? C50A C54A 1.399(3) . ? C50A C55A 1.487(3) . ? C51A C52A 1.399(3) . ? C51A C56A 1.500(9) . ? C52A C53A 1.399(3) . ? C52A C57A 1.528(9) . ? C53A C54A 1.399(3) . ? C53A C58A 1.555(9) . ? C54A C59A 1.493(10) . ? C60 C61 1.494(4) . ? C61 C62 1.388(4) . ? C61 C66 1.390(4) . ? C62 C63 1.389(4) . ? C63 C64 1.378(5) . ? C64 C65 1.378(5) . ? C65 C66 1.395(4) . ? C67 C68 1.548(4) . ? C68 C69 1.526(4) . ? C68 C70 1.527(5) . ? C71 C72 1.534(5) . ? C72 C73 1.521(4) . ? C72 C74 1.522(4) . ? C75 C76 1.510(4) . ? C76 C77 1.509(6) . ? C76 C78 1.528(4) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag Cnt1 Sm1 O1 96.3 . . ? Cnt1 Sm1 O2 114.8 . . ? Cnt1 Sm1 C21 107.4 . . ? Cnt1 Sm1 C28 105.4 . . ? Cnt2 Sm1 O1 98.2 . . ? Cnt2 Sm1 O2 105.8 . . ? Cnt2 Sm1 C21 102.6 . . ? Cnt2 Sm1 C28 105.9 . . ? Cnt1 Sm1 Cnt2 137.3 . . ? O1 Sm1 O2 52.04(6) . . ? O1 Sm1 C14A 122.90(9) . . ? O2 Sm1 C14A 124.86(10) . . ? O1 Sm1 C13 116.90(8) . . ? O2 Sm1 C13 131.64(8) . . ? C14A Sm1 C13 12.22(9) . . ? O1 Sm1 C13A 99.26(10) . . ? O2 Sm1 C13A 127.81(9) . . ? C14A Sm1 C13A 30.18(6) . . ? C13 Sm1 C13A 19.21(9) . . ? O1 Sm1 C12 86.50(8) . . ? O2 Sm1 C12 114.92(8) . . ? C14A Sm1 C12 38.96(9) . . ? C13 Sm1 C12 30.48(5) . . ? C13A Sm1 C12 13.96(9) . . ? O1 Sm1 C2 76.15(7) . . ? O2 Sm1 C2 112.62(7) . . ? C14A Sm1 C2 118.31(11) . . ? C13 Sm1 C2 107.36(9) . . ? C13A Sm1 C2 96.67(10) . . ? C12 Sm1 C2 99.15(9) . . ? O1 Sm1 C1 74.00(8) . . ? O2 Sm1 C1 89.68(7) . . ? C14A Sm1 C1 145.35(11) . . ? C13 Sm1 C1 136.25(9) . . ? C13A Sm1 C1 127.17(10) . . ? C12 Sm1 C1 128.55(9) . . ? C2 Sm1 C1 30.50(8) . . ? O1 Sm1 C4 122.60(8) . . ? O2 Sm1 C4 127.38(8) . . ? C14A Sm1 C4 101.69(10) . . ? C13 Sm1 C4 98.99(9) . . ? C13A Sm1 C4 104.66(10) . . ? C12 Sm1 C4 116.79(9) . . ? C2 Sm1 C4 50.04(8) . . ? C1 Sm1 C4 49.94(9) . . ? O1 Sm1 C15A 109.04(8) . . ? O2 Sm1 C15A 94.95(9) . . ? C14A Sm1 C15A 30.04(6) . . ? C13 Sm1 C15A 39.40(8) . . ? C13A Sm1 C15A 49.46(9) . . ? C12 Sm1 C15A 49.23(9) . . ? C2 Sm1 C15A 145.92(9) . . ? C1 Sm1 C15A 175.37(10) . . ? C4 Sm1 C15A 126.22(10) . . ? O1 Sm1 C3 105.23(7) . . ? O2 Sm1 C3 139.40(7) . . ? C14A Sm1 C3 95.57(10) . . ? C13 Sm1 C3 87.42(9) . . ? C13A Sm1 C3 84.60(10) . . ? C12 Sm1 C3 93.38(9) . . ? C2 Sm1 C3 30.07(8) . . ? C1 Sm1 C3 49.79(8) . . ? C4 Sm1 C3 30.21(8) . . ? C15A Sm1 C3 125.59(10) . . ? O1 Sm1 C14 122.29(8) . . ? O2 Sm1 C14 108.38(9) . . ? C14A Sm1 C14 18.64(9) . . ? C13 Sm1 C14 30.30(5) . . ? C13A Sm1 C14 45.47(9) . . ? C12 Sm1 C14 49.99(8) . . ? C2 Sm1 C14 136.84(9) . . ? C1 Sm1 C14 160.72(10) . . ? C4 Sm1 C14 111.46(10) . . ? C15A Sm1 C14 14.94(8) . . ? C3 Sm1 C14 112.15(9) . . ? O1 Sm1 C5 101.82(8) . . ? O2 Sm1 C5 97.84(8) . . ? C14A Sm1 C5 130.68(11) . . ? C13 Sm1 C5 129.07(9) . . ? C13A Sm1 C5 133.12(10) . . ? C12 Sm1 C5 142.97(9) . . ? C2 Sm1 C5 49.95(8) . . ? C1 Sm1 C5 30.13(9) . . ? C4 Sm1 C5 30.11(9) . . ? C15A Sm1 C5 148.14(10) . . ? C3 Sm1 C5 49.59(8) . . ? C14 Sm1 C5 135.89(10) . . ? O1 Sm1 C11 73.45(7) . . ? O2 Sm1 C11 85.93(7) . . ? C14A Sm1 C11 51.01(9) . . ? C13 Sm1 C11 49.95(8) . . ? C13A Sm1 C11 41.95(9) . . ? C12 Sm1 C11 30.2 . . ? C2 Sm1 C11 120.37(9) . . ? C1 Sm1 C11 141.72(9) . . ? C4 Sm1 C11 146.60(9) . . ? C15A Sm1 C11 39.22(8) . . ? C3 Sm1 C11 122.78(9) . . ? C14 Sm1 C11 49.61(8) . . ? C5 Sm1 C11 170.33(9) . . ? O1 Sm1 C12A 73.76(8) . . ? O2 Sm1 C12A 99.03(8) . . ? C14A Sm1 C12A 49.35(9) . . ? C13 Sm1 C12A 43.76(8) . . ? C13A Sm1 C12A 29.81(6) . . ? C12 Sm1 C12A 16.05(8) . . ? C2 Sm1 C12A 104.80(9) . . ? C1 Sm1 C12A 130.37(10) . . ? C4 Sm1 C12A 131.88(9) . . ? C15A Sm1 C12A 49.01(9) . . ? C3 Sm1 C12A 105.87(9) . . ? C14 Sm1 C12A 54.94(9) . . ? C5 Sm1 C12A 153.90(9) . . ? C11 Sm1 C12A 17.10(8) . . ? O1 Sm1 C15 94.64(8) . . ? O2 Sm1 C15 82.38(8) . . ? C14A Sm1 C15 42.76(9) . . ? C13 Sm1 C15 49.76(8) . . ? C13A Sm1 C15 54.50(9) . . ? C12 Sm1 C15 49.71(8) . . ? C2 Sm1 C15 148.47(9) . . ? C1 Sm1 C15 168.60(10) . . ? C4 Sm1 C15 141.30(9) . . ? C15A Sm1 C15 15.09(8) . . ? C3 Sm1 C15 137.13(9) . . ? C14 Sm1 C15 29.95(5) . . ? C5 Sm1 C15 159.30(9) . . ? C11 Sm1 C15 29.9 . . ? C12A Sm1 C15 44.00(8) . . ? O1 Sm1 C11A 79.82(8) . . ? O2 Sm1 C11A 80.67(7) . . ? C14A Sm1 C11A 49.22(9) . . ? C13 Sm1 C11A 51.78(8) . . ? C13A Sm1 C11A 49.08(9) . . ? C12 Sm1 C11A 39.85(8) . . ? C2 Sm1 C11A 133.54(8) . . ? C1 Sm1 C11A 152.48(9) . . ? C4 Sm1 C11A 150.63(9) . . ? C15A Sm1 C11A 29.62(5) . . ? C3 Sm1 C11A 133.15(8) . . ? C14 Sm1 C11A 42.56(8) . . ? C5 Sm1 C11A 176.50(9) . . ? C11 Sm1 C11A 13.17(7) . . ? C12A Sm1 C11A 29.50(5) . . ? C15 Sm1 C11A 17.57(7) . . ? O1 Sm1 C21 25.24(6) . . ? O2 Sm1 C21 26.82(6) . . ? C14A Sm1 C21 127.73(9) . . ? C13 Sm1 C21 127.63(8) . . ? C13A Sm1 C21 114.59(10) . . ? C12 Sm1 C21 100.65(8) . . ? C2 Sm1 C21 94.47(8) . . ? C1 Sm1 C21 81.30(8) . . ? C4 Sm1 C21 130.09(8) . . ? C15A Sm1 C21 102.94(9) . . ? C3 Sm1 C21 124.52(7) . . ? C14 Sm1 C21 117.88(9) . . ? C5 Sm1 C21 101.58(8) . . ? C11 Sm1 C21 77.83(8) . . ? C12A Sm1 C21 85.19(9) . . ? C15 Sm1 C21 87.99(8) . . ? C11A Sm1 C21 78.55(8) . . ? O1 Sm1 C28 112.12(7) . . ? O2 Sm1 C28 60.46(6) . . ? C14A Sm1 C28 99.42(10) . . ? C13 Sm1 C28 111.52(9) . . ? C13A Sm1 C28 128.69(10) . . ? C12 Sm1 C28 130.74(8) . . ? C2 Sm1 C28 128.94(8) . . ? C1 Sm1 C28 100.68(8) . . ? C4 Sm1 C28 91.67(8) . . ? C15A Sm1 C28 81.54(9) . . ? C3 Sm1 C28 121.87(8) . . ? C14 Sm1 C28 83.23(8) . . ? C5 Sm1 C28 79.68(8) . . ? C11 Sm1 C28 109.85(8) . . ? C12A Sm1 C28 126.13(8) . . ? C15 Sm1 C28 82.55(8) . . ? C11A Sm1 C28 96.84(8) . . ? C21 Sm1 C28 87.13(7) . . ? O2 Al1 C32 105.23(11) . . ? O2 Al1 C36 106.92(11) . . ? C32 Al1 C36 118.82(13) . . ? O2 Al1 C28 92.66(10) . . ? C32 Al1 C28 115.13(12) . . ? C36 Al1 C28 113.74(12) . . ? C21 O1 Sm1 98.67(15) . . ? C21 O2 Al1 153.29(17) . . ? C21 O2 Sm1 91.33(15) . . ? Al1 O2 Sm1 113.47(8) . . ? C5 C1 C2 107.9(2) . . ? C5 C1 C6 125.1(3) . . ? C2 C1 C6 126.7(3) . . ? C5 C1 Sm1 76.02(15) . . ? C2 C1 Sm1 74.36(14) . . ? C6 C1 Sm1 120.19(19) . . ? C3 C2 C1 107.8(2) . . ? C3 C2 C7 125.9(3) . . ? C1 C2 C7 126.0(3) . . ? C3 C2 Sm1 75.76(15) . . ? C1 C2 Sm1 75.13(15) . . ? C7 C2 Sm1 119.77(18) . . ? C2 C3 C4 108.5(2) . . ? C2 C3 C8 126.0(3) . . ? C4 C3 C8 124.0(3) . . ? C2 C3 Sm1 74.17(15) . . ? C4 C3 Sm1 74.65(15) . . ? C8 C3 Sm1 128.51(19) . . ? C3 C4 C5 107.9(3) . . ? C3 C4 C9 125.4(3) . . ? C5 C4 C9 126.3(3) . . ? C3 C4 Sm1 75.14(15) . . ? C5 C4 Sm1 75.88(15) . . ? C9 C4 Sm1 121.02(19) . . ? C4 C5 C1 107.9(2) . . ? C4 C5 C10 125.4(3) . . ? C1 C5 C10 125.9(3) . . ? C4 C5 Sm1 74.02(15) . . ? C1 C5 Sm1 73.85(15) . . ? C10 C5 Sm1 125.88(19) . . ? C15 C11 C12 108.0 . . ? C15 C11 C16 126.0 . . ? C12 C11 C16 126.0 . . ? C15 C11 Sm1 75.77(13) . . ? C12 C11 Sm1 73.36(13) . . ? C16 C11 Sm1 116.92(11) . . ? C13 C12 C11 108.0 . . ? C13 C12 C17 128.4(4) . . ? C11 C12 C17 123.6(4) . . ? C13 C12 Sm1 74.53(11) . . ? C11 C12 Sm1 76.42(13) . . ? C17 C12 Sm1 116.2(3) . . ? C14 C13 C12 108.0 . . ? C14 C13 C18 123.3(3) . . ? C12 C13 C18 127.0(3) . . ? C14 C13 Sm1 76.25(14) . . ? C12 C13 Sm1 74.98(11) . . ? C18 C13 Sm1 126.7(3) . . ? C13 C14 C15 108.0 . . ? C13 C14 C19 125.6(3) . . ? C15 C14 C19 125.4(3) . . ? C13 C14 Sm1 73.45(14) . . ? C15 C14 Sm1 76.10(11) . . ? C19 C14 Sm1 125.6(3) . . ? C11 C15 C14 108.0 . . ? C11 C15 C20 126.7(4) . . ? C14 C15 C20 124.9(4) . . ? C11 C15 Sm1 74.33(12) . . ? C14 C15 Sm1 73.95(11) . . ? C20 C15 Sm1 123.2(3) . . ? C15A C11A C12A 108.0 . . ? C15A C11A C16A 126.0 . . ? C12A C11A C16A 126.0 . . ? C15A C11A Sm1 73.68(14) . . ? C12A C11A Sm1 74.73(14) . . ? C16A C11A Sm1 117.58(12) . . ? C13A C12A C11A 108.0 . . ? C13A C12A C17A 126.5(4) . . ? C11A C12A C17A 125.3(4) . . ? C13A C12A Sm1 73.26(12) . . ? C11A C12A Sm1 75.77(14) . . ? C17A C12A Sm1 121.7(4) . . ? C12A C13A C14A 108.0 . . ? C12A C13A C18A 122.1(4) . . ? C14A C13A C18A 127.8(4) . . ? C12A C13A Sm1 76.93(13) . . ? C14A C13A Sm1 74.29(15) . . ? C18A C13A Sm1 127.7(4) . . ? C15A C14A C13A 108.0 . . ? C15A C14A C19A 128.4(4) . . ? C13A C14A C19A 123.0(4) . . ? C15A C14A Sm1 76.45(13) . . ? C13A C14A Sm1 75.53(16) . . ? C19A C14A Sm1 121.4(4) . . ? C14A C15A C11A 108.0 . . ? C14A C15A C20A 123.7(4) . . ? C11A C15A C20A 127.5(4) . . ? C14A C15A Sm1 73.51(12) . . ? C11A C15A Sm1 76.69(14) . . ? C20A C15A Sm1 123.9(4) . . ? O1 C21 O2 117.9(2) . . ? O1 C21 C22 120.6(2) . . ? O2 C21 C22 121.5(2) . . ? O1 C21 Sm1 56.10(13) . . ? O2 C21 Sm1 61.85(13) . . ? C22 C21 Sm1 175.15(17) . . ? C27 C22 C23 120.0(3) . . ? C27 C22 C21 121.7(2) . . ? C23 C22 C21 118.3(3) . . ? C24 C23 C22 119.6(3) . . ? C25 C24 C23 120.0(3) . . ? C26 C25 C24 120.4(3) . . ? C25 C26 C27 120.0(3) . . ? C22 C27 C26 120.0(3) . . ? C29 C28 Al1 119.7(2) . . ? C29 C28 Sm1 147.2(2) . . ? Al1 C28 Sm1 93.16(9) . . ? C30 C29 C31 110.1(3) . . ? C30 C29 C28 112.9(3) . . ? C31 C29 C28 110.7(2) . . ? C33 C32 Al1 119.4(2) . . ? C34 C33 C35 109.7(3) . . ? C34 C33 C32 112.1(3) . . ? C35 C33 C32 111.1(3) . . ? C37 C36 Al1 119.2(2) . . ? C39 C37 C38 109.5(3) . . ? C39 C37 C36 111.4(3) . . ? C38 C37 C36 111.7(3) . . ? Cnt3 Sm2 O3 101.9 . . ? Cnt3 Sm2 C67 109.3 . . ? Cnt4 Sm2 O3 103.2 . . ? Cnt4 Sm2 C67 107.3 . . ? Cnt3 Sm2 Cnt4 139.5 . . ? O3 Sm2 C53 108.86(9) . . ? O3 Sm2 C52 130.64(9) . . ? C53 Sm2 C52 30.97(5) . . ? O3 Sm2 C41 89.08(8) . . ? C53 Sm2 C41 144.68(9) . . ? C52 Sm2 C41 115.24(10) . . ? O3 Sm2 C42 119.43(8) . . ? C53 Sm2 C42 124.20(10) . . ? C52 Sm2 C42 93.53(10) . . ? C41 Sm2 C42 30.41(9) . . ? O3 Sm2 C54 81.11(8) . . ? C53 Sm2 C54 30.75(5) . . ? C52 Sm2 C54 50.81(8) . . ? C41 Sm2 C54 134.62(9) . . ? C42 Sm2 C54 135.31(9) . . ? O3 Sm2 C51 111.69(8) . . ? C53 Sm2 C51 50.80(8) . . ? C52 Sm2 C51 30.73(5) . . ? C41 Sm2 C51 94.64(9) . . ? C42 Sm2 C51 84.96(9) . . ? C54 Sm2 C51 50.45(8) . . ? O3 Sm2 C43 124.90(9) . . ? C53 Sm2 C43 125.88(11) . . ? C52 Sm2 C43 102.43(11) . . ? C41 Sm2 C43 50.18(9) . . ? C42 Sm2 C43 30.45(9) . . ? C54 Sm2 C43 153.24(10) . . ? C51 Sm2 C43 107.51(10) . . ? O3 Sm2 C40 75.95(8) . . ? C53 Sm2 C40 174.34(10) . . ? C52 Sm2 C40 143.41(10) . . ? C41 Sm2 C40 30.57(8) . . ? C42 Sm2 C40 50.15(9) . . ? C54 Sm2 C40 151.78(10) . . ? C51 Sm2 C40 125.07(9) . . ? C43 Sm2 C40 49.81(10) . . ? O3 Sm2 C50 82.99(7) . . ? C53 Sm2 C50 50.58(8) . . ? C52 Sm2 C50 50.57(8) . . ? C41 Sm2 C50 104.63(8) . . ? C42 Sm2 C50 108.13(9) . . ? C54 Sm2 C50 30.4 . . ? C51 Sm2 C50 30.4 . . ? C43 Sm2 C50 135.68(9) . . ? C40 Sm2 C50 128.63(9) . . ? O3 Sm2 C44 96.94(10) . . ? C53 Sm2 C44 148.43(11) . . ? C52 Sm2 C44 131.95(11) . . ? C41 Sm2 C44 50.00(9) . . ? C42 Sm2 C44 49.91(10) . . ? C54 Sm2 C44 174.67(9) . . ? C51 Sm2 C44 134.64(10) . . ? C43 Sm2 C44 30.02(11) . . ? C40 Sm2 C44 29.98(10) . . ? C50 Sm2 C44 154.54(9) . . ? O3 Sm2 C50A 99.32(9) . . ? C53 Sm2 C50A 47.00(10) . . ? C52 Sm2 C50A 36.84(10) . . ? C41 Sm2 C50A 101.37(9) . . ? C42 Sm2 C50A 96.87(10) . . ? C54 Sm2 C50A 38.58(9) . . ? C51 Sm2 C50A 13.97(9) . . ? C43 Sm2 C50A 121.20(11) . . ? C40 Sm2 C50A 130.20(10) . . ? C50 Sm2 C50A 16.69(8) . . ? C44 Sm2 C50A 146.72(10) . . ? O3 Sm2 C54A 77.69(9) . . ? C53 Sm2 C54A 41.20(9) . . ? C52 Sm2 C54A 52.97(10) . . ? C41 Sm2 C54A 120.59(10) . . ? C42 Sm2 C54A 125.20(11) . . ? C54 Sm2 C54A 14.07(8) . . ? C51 Sm2 C54A 43.11(9) . . ? C43 Sm2 C54A 150.61(11) . . ? C40 Sm2 C54A 139.94(11) . . ? C50 Sm2 C54A 17.36(8) . . ? C44 Sm2 C54A 169.74(11) . . ? C50A Sm2 C54A 29.55(6) . . ? O3 Sm2 C51A 125.88(9) . . ? C53 Sm2 C51A 34.06(11) . . ? C52 Sm2 C51A 7.78(11) . . ? C41 Sm2 C51A 110.92(10) . . ? C42 Sm2 C51A 92.14(11) . . ? C54 Sm2 C51A 48.61(10) . . ? C51 Sm2 C51A 23.00(10) . . ? C43 Sm2 C51A 104.89(12) . . ? C40 Sm2 C51A 140.60(10) . . ? C50 Sm2 C51A 44.02(9) . . ? C44 Sm2 C51A 134.89(12) . . ? C50A Sm2 C51A 29.47(6) . . ? C54A Sm2 C51A 48.54(10) . . ? O3 Sm2 C53A 89.02(10) . . ? C53 Sm2 C53A 19.84(10) . . ? C52 Sm2 C53A 47.74(11) . . ? C41 Sm2 C53A 148.90(11) . . ? C42 Sm2 C53A 140.35(11) . . ? C54 Sm2 C53A 15.53(9) . . ? C51 Sm2 C53A 57.63(10) . . ? C43 Sm2 C53A 145.53(12) . . ? C40 Sm2 C53A 164.65(12) . . ? C50 Sm2 C53A 44.37(9) . . ? C44 Sm2 C53A 160.67(11) . . ? C50A Sm2 C53A 48.49(10) . . ? C54A Sm2 C53A 29.36(6) . . ? C51A Sm2 C53A 48.30(10) . . ? O3 Sm2 C52A 118.20(10) . . ? C53 Sm2 C52A 9.34(11) . . ? C52 Sm2 C52A 24.41(12) . . ? C41 Sm2 C52A 139.65(11) . . ? C42 Sm2 C52A 116.02(11) . . ? C54 Sm2 C52A 39.28(10) . . ? C51 Sm2 C52A 49.25(10) . . ? C43 Sm2 C52A 116.60(12) . . ? C40 Sm2 C52A 165.54(11) . . ? C50 Sm2 C52A 55.17(9) . . ? C44 Sm2 C52A 140.63(12) . . ? C50A Sm2 C52A 48.41(10) . . ? C54A Sm2 C52A 48.34(10) . . ? C51A Sm2 C52A 29.25(6) . . ? C53A Sm2 C52A 29.18(6) . . ? O3 Sm2 C67 76.19(7) . . ? C53 Sm2 C67 85.53(9) . . ? C52 Sm2 C67 111.01(9) . . ? C41 Sm2 C67 129.05(8) . . ? C42 Sm2 C67 130.26(9) . . ? C54 Sm2 C67 91.46(8) . . ? C51 Sm2 C67 136.23(8) . . ? C43 Sm2 C67 100.37(9) . . ? C40 Sm2 C67 98.70(8) . . ? C50 Sm2 C67 121.02(8) . . ? C44 Sm2 C67 83.24(8) . . ? C50A Sm2 C67 128.83(9) . . ? C54A Sm2 C67 103.67(10) . . ? C51A Sm2 C67 117.25(9) . . ? C53A Sm2 C67 80.35(10) . . ? C52A Sm2 C67 88.24(10) . . ? O4 Al2 C75 100.11(11) . . ? O4 Al2 C71 103.37(12) . . ? C75 Al2 C71 119.48(15) . . ? O4 Al2 C67 106.57(11) . . ? C75 Al2 C67 112.94(13) . . ? C71 Al2 C67 112.20(13) . . ? C60 O3 Sm2 152.45(18) . . ? C60 O4 Al2 137.63(18) . . ? C44 C40 C41 107.8(3) . . ? C44 C40 C45 125.9(3) . . ? C41 C40 C45 126.0(3) . . ? C44 C40 Sm2 75.70(17) . . ? C41 C40 Sm2 73.50(16) . . ? C45 C40 Sm2 121.6(2) . . ? C42 C41 C40 107.9(3) . . ? C42 C41 C46 126.0(3) . . ? C40 C41 C46 126.0(3) . . ? C42 C41 Sm2 75.06(16) . . ? C40 C41 Sm2 75.92(16) . . ? C46 C41 Sm2 118.9(2) . . ? C41 C42 C43 107.9(3) . . ? C41 C42 C47 127.4(3) . . ? C43 C42 C47 123.5(3) . . ? C41 C42 Sm2 74.52(16) . . ? C43 C42 Sm2 75.31(16) . . ? C47 C42 Sm2 126.0(2) . . ? C44 C43 C42 108.2(3) . . ? C44 C43 C48 127.4(3) . . ? C42 C43 C48 124.0(4) . . ? C44 C43 Sm2 76.10(17) . . ? C42 C43 Sm2 74.24(16) . . ? C48 C43 Sm2 121.4(2) . . ? C43 C44 C40 108.2(3) . . ? C43 C44 C49 126.8(4) . . ? C40 C44 C49 124.3(4) . . ? C43 C44 Sm2 73.88(17) . . ? C40 C44 Sm2 74.31(16) . . ? C49 C44 Sm2 125.3(2) . . ? C51 C50 C54 108.0 . . ? C51 C50 C55 126.0 . . ? C54 C50 C55 126.0 . . ? C51 C50 Sm2 73.99(13) . . ? C54 C50 Sm2 73.88(12) . . ? C55 C50 Sm2 118.09(11) . . ? C52 C51 C50 108.0 . . ? C52 C51 C56 128.1(3) . . ? C50 C51 C56 122.7(3) . . ? C52 C51 Sm2 73.21(11) . . ? C50 C51 Sm2 75.61(12) . . ? C56 C51 Sm2 126.7(3) . . ? C51 C52 C53 108.0 . . ? C51 C52 C57 124.7(3) . . ? C53 C52 C57 126.9(3) . . ? C51 C52 Sm2 76.06(11) . . ? C53 C52 Sm2 74.46(13) . . ? C57 C52 Sm2 121.2(3) . . ? C54 C53 C52 108.0 . . ? C54 C53 C58 126.1(3) . . ? C52 C53 C58 124.8(3) . . ? C54 C53 Sm2 76.00(11) . . ? C52 C53 Sm2 74.58(13) . . ? C58 C53 Sm2 125.1(3) . . ? C53 C54 C50 108.0 . . ? C53 C54 C59 125.9(3) . . ? C50 C54 C59 126.0(3) . . ? C53 C54 Sm2 73.24(11) . . ? C50 C54 Sm2 75.70(12) . . ? C59 C54 Sm2 119.0(3) . . ? C51A C50A C54A 108.0 . . ? C51A C50A C55A 126.0 . . ? C54A C50A C55A 126.0 . . ? C51A C50A Sm2 76.09(17) . . ? C54A C50A Sm2 75.55(17) . . ? C55A C50A Sm2 114.64(14) . . ? C52A C51A C50A 108.0 . . ? C52A C51A C56A 119.2(4) . . ? C50A C51A C56A 131.8(4) . . ? C52A C51A Sm2 76.20(14) . . ? C50A C51A Sm2 74.44(16) . . ? C56A C51A Sm2 124.2(4) . . ? C51A C52A C53A 108.0 . . ? C51A C52A C57A 127.7(4) . . ? C53A C52A C57A 123.0(4) . . ? C51A C52A Sm2 74.56(14) . . ? C53A C52A Sm2 75.10(17) . . ? C57A C52A Sm2 126.6(4) . . ? C54A C53A C52A 108.0 . . ? C54A C53A C58A 125.1(4) . . ? C52A C53A C58A 126.2(4) . . ? C54A C53A Sm2 74.31(14) . . ? C52A C53A Sm2 75.72(18) . . ? C58A C53A Sm2 123.4(4) . . ? C53A C54A C50A 108.0 . . ? C53A C54A C59A 126.6(5) . . ? C50A C54A C59A 125.1(5) . . ? C53A C54A Sm2 76.33(14) . . ? C50A C54A Sm2 74.91(16) . . ? C59A C54A Sm2 119.8(4) . . ? O3 C60 O4 124.2(2) . . ? O3 C60 C61 118.5(2) . . ? O4 C60 C61 117.3(2) . . ? C62 C61 C66 119.5(2) . . ? C62 C61 C60 119.9(2) . . ? C66 C61 C60 120.6(2) . . ? C61 C62 C63 120.4(3) . . ? C64 C63 C62 119.8(3) . . ? C63 C64 C65 120.6(3) . . ? C64 C65 C66 119.9(3) . . ? C61 C66 C65 119.9(3) . . ? C68 C67 Al2 120.9(2) . . ? C68 C67 Sm2 121.95(19) . . ? Al2 C67 Sm2 117.12(11) . . ? C69 C68 C70 109.4(3) . . ? C69 C68 C67 112.3(3) . . ? C70 C68 C67 111.8(3) . . ? C72 C71 Al2 117.9(2) . . ? C73 C72 C74 110.1(3) . . ? C73 C72 C71 112.6(3) . . ? C74 C72 C71 111.3(3) . . ? C76 C75 Al2 120.3(2) . . ? C77 C76 C75 110.4(4) . . ? C77 C76 C78 109.4(3) . . ? C75 C76 C78 112.7(3) . . ? _diffrn_measured_fraction_theta_max 0.970 _diffrn_reflns_theta_full 28.33 _diffrn_measured_fraction_theta_full 0.970 _refine_diff_density_max 1.445 _refine_diff_density_min -0.776 _refine_diff_density_rms 0.090