# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2013 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_compound1 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C34 H58 Sm' _chemical_formula_sum 'C68 H116 Sm2' _chemical_formula_weight 1234.31 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' Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P21/c ' _symmetry_space_group_name_Hall '-P 2ybc' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 19.360(1) _cell_length_b 18.224(1) _cell_length_c 19.633(1) _cell_angle_alpha 90.00 _cell_angle_beta 109.649(1) _cell_angle_gamma 90.00 _cell_volume 6523.5(6) _cell_formula_units_Z 4 _cell_measurement_temperature 150.0(1) _cell_measurement_reflns_used 14718 _cell_measurement_theta_min 0.998 _cell_measurement_theta_max 30.034 _exptl_crystal_description block _exptl_crystal_colour purple _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.257 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2592 _exptl_absorpt_coefficient_mu 1.818 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7721 _exptl_absorpt_correction_T_max 0.8391 _exptl_absorpt_process_details 'DENZO/SCALEPACK (Otwinowski & Minor, 1996)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 150.0(1) _diffrn_radiation_wavelength 0.71069 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Kappa APEX II' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 36782 _diffrn_reflns_av_R_equivalents 0.0486 _diffrn_reflns_av_sigmaI/netI 0.0555 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 25 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 1.57 _diffrn_reflns_theta_max 27.48 _reflns_number_total 14843 _reflns_number_gt 11325 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'COLLECT (Hooft, R.W.W., 1998)' _computing_cell_refinement 'DENZO (Otwinowski & Minor, 1997) & COLLECT' _computing_data_reduction 'DENZO & COLLECT' _computing_structure_solution 'SIR97 (Altomare et al., 1999)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'PLATON (Spek, 2009)' _computing_publication_material 'PLATON (Spek, 2009)' _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^)+(0.0000P)^2^+30.4286P] 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 14843 _refine_ls_number_parameters 681 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0775 _refine_ls_R_factor_gt 0.0536 _refine_ls_wR_factor_ref 0.1088 _refine_ls_wR_factor_gt 0.0967 _refine_ls_goodness_of_fit_ref 1.086 _refine_ls_restrained_S_all 1.086 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Sm1 Sm 1.074539(16) 0.269276(14) 0.271835(13) 0.03094(7) Uani 1 1 d . . . C1 C 0.9933(3) 0.3202(2) 0.1351(2) 0.0249(10) Uani 1 1 d . . . C2 C 1.0668(3) 0.3126(2) 0.1343(2) 0.0247(10) Uani 1 1 d . A . C3 C 1.0808(3) 0.2352(2) 0.1356(2) 0.0255(10) Uani 1 1 d . . . H3 H 1.1256 0.2137 0.1357 0.031 Uiso 1 1 calc R . . C4 C 1.0195(3) 0.1959(2) 0.1367(2) 0.0251(10) Uani 1 1 d . . . C5 C 0.9656(3) 0.2477(2) 0.1363(2) 0.0245(10) Uani 1 1 d . . . H5 H 0.9178 0.2363 0.1367 0.029 Uiso 1 1 calc R . . C6 C 0.9436(3) 0.3875(3) 0.1335(3) 0.0289(11) Uani 1 1 d . . . C7 C 0.9260(4) 0.4307(3) 0.0632(4) 0.059(2) Uani 1 1 d . . . H7A H 0.8957 0.4733 0.0649 0.089 Uiso 1 1 calc R . . H7B H 0.8991 0.3992 0.0224 0.089 Uiso 1 1 calc R . . H7C H 0.9717 0.4473 0.0571 0.089 Uiso 1 1 calc R . . C8 C 0.9771(4) 0.4377(4) 0.1983(4) 0.062(2) Uani 1 1 d . . . H8A H 1.0260 0.4533 0.1996 0.094 Uiso 1 1 calc R . . H8B H 0.9811 0.4112 0.2429 0.094 Uiso 1 1 calc R . . H8C H 0.9458 0.4809 0.1939 0.094 Uiso 1 1 calc R . . C9 C 0.8687(3) 0.3633(3) 0.1372(3) 0.0471(15) Uani 1 1 d . . . H9A H 0.8760 0.3360 0.1821 0.071 Uiso 1 1 calc R . . H9B H 0.8438 0.3319 0.0957 0.071 Uiso 1 1 calc R . . H9C H 0.8385 0.4068 0.1363 0.071 Uiso 1 1 calc R . . C10 C 1.1288(3) 0.3675(3) 0.1373(3) 0.0286(10) Uani 1 1 d . . . C11 C 1.1863(5) 0.3311(4) 0.1105(5) 0.0404(18) Uani 0.733(6) 1 d P A 1 H11A H 1.2234 0.3674 0.1098 0.061 Uiso 0.733(6) 1 calc PR A 1 H11B H 1.1623 0.3119 0.0615 0.061 Uiso 0.733(6) 1 calc PR A 1 H11C H 1.2098 0.2907 0.1429 0.061 Uiso 0.733(6) 1 calc PR A 1 C12 C 1.1665(4) 0.3895(4) 0.2172(4) 0.0364(16) Uani 0.733(6) 1 d P A 1 H12A H 1.2034 0.4274 0.2204 0.055 Uiso 0.733(6) 1 calc PR A 1 H12B H 1.1902 0.3464 0.2451 0.055 Uiso 0.733(6) 1 calc PR A 1 H12C H 1.1297 0.4087 0.2367 0.055 Uiso 0.733(6) 1 calc PR A 1 C13 C 1.1034(4) 0.4366(4) 0.0913(4) 0.0407(18) Uani 0.733(6) 1 d P A 1 H13A H 1.0708 0.4651 0.1101 0.061 Uiso 0.733(6) 1 calc PR A 1 H13B H 1.0769 0.4225 0.0411 0.061 Uiso 0.733(6) 1 calc PR A 1 H13C H 1.1461 0.4664 0.0932 0.061 Uiso 0.733(6) 1 calc PR A 1 C11A C 1.2045(13) 0.3305(12) 0.1589(14) 0.0404(18) Uani 0.267(6) 1 d P A 2 H11D H 1.2410 0.3661 0.1554 0.061 Uiso 0.267(6) 1 calc PR A 2 H11E H 1.2025 0.2892 0.1264 0.061 Uiso 0.267(6) 1 calc PR A 2 H11F H 1.2181 0.3126 0.2088 0.061 Uiso 0.267(6) 1 calc PR A 2 C12A C 1.1382(12) 0.4346(11) 0.1864(11) 0.0364(16) Uani 0.267(6) 1 d P A 2 H12D H 1.1734 0.4686 0.1773 0.055 Uiso 0.267(6) 1 calc PR A 2 H12E H 1.1565 0.4189 0.2371 0.055 Uiso 0.267(6) 1 calc PR A 2 H12F H 1.0909 0.4592 0.1763 0.055 Uiso 0.267(6) 1 calc PR A 2 C13A C 1.1160(12) 0.3953(12) 0.0576(12) 0.0407(18) Uani 0.267(6) 1 d P A 2 H13D H 1.0684 0.4202 0.0390 0.061 Uiso 0.267(6) 1 calc PR A 2 H13E H 1.1164 0.3533 0.0266 0.061 Uiso 0.267(6) 1 calc PR A 2 H13F H 1.1550 0.4296 0.0580 0.061 Uiso 0.267(6) 1 calc PR A 2 C14 C 1.0094(3) 0.1124(2) 0.1313(3) 0.0319(12) Uani 1 1 d . . . C15 C 0.9558(4) 0.0867(3) 0.1665(4) 0.0576(19) Uani 1 1 d . . . H15A H 0.9518 0.0331 0.1632 0.086 Uiso 1 1 calc R . . H15B H 0.9077 0.1087 0.1417 0.086 Uiso 1 1 calc R . . H15C H 0.9730 0.1015 0.2174 0.086 Uiso 1 1 calc R . . C16 C 0.9803(8) 0.0901(4) 0.0532(4) 0.144(6) Uani 1 1 d . . . H16A H 0.9694 0.0375 0.0498 0.216 Uiso 1 1 calc R . . H16B H 1.0172 0.1007 0.0305 0.216 Uiso 1 1 calc R . . H16C H 0.9355 0.1177 0.0285 0.216 Uiso 1 1 calc R . . C17 C 1.0813(4) 0.0745(3) 0.1683(7) 0.114(4) Uani 1 1 d . . . H17A H 1.1003 0.0895 0.2192 0.171 Uiso 1 1 calc R . . H17B H 1.1166 0.0882 0.1445 0.171 Uiso 1 1 calc R . . H17C H 1.0740 0.0213 0.1653 0.171 Uiso 1 1 calc R . . C18 C 1.1535(3) 0.2825(2) 0.4207(2) 0.0228(9) Uani 1 1 d . . . C19 C 1.1650(2) 0.2070(2) 0.4040(2) 0.0220(9) Uani 1 1 d . . . C20 C 1.0961(3) 0.1716(2) 0.3863(2) 0.0242(10) Uani 1 1 d . . . H20 H 1.0872 0.1217 0.3720 0.029 Uiso 1 1 calc R . . C21 C 1.0426(2) 0.2207(2) 0.3930(2) 0.0219(9) Uani 1 1 d . . . C22 C 1.0778(3) 0.2880(2) 0.4133(2) 0.0233(9) Uani 1 1 d . . . H22 H 1.0546 0.3315 0.4211 0.028 Uiso 1 1 calc R . . C23 C 1.2050(3) 0.3480(2) 0.4519(3) 0.0276(10) Uani 1 1 d . . . C24 C 1.2682(3) 0.3587(3) 0.4231(3) 0.0360(12) Uani 1 1 d . . . H24A H 1.2977 0.4010 0.4470 0.054 Uiso 1 1 calc R . . H24B H 1.2486 0.3674 0.3708 0.054 Uiso 1 1 calc R . . H24C H 1.2990 0.3146 0.4329 0.054 Uiso 1 1 calc R . . C25 C 1.2353(3) 0.3407(3) 0.5346(3) 0.0393(13) Uani 1 1 d . . . H25A H 1.2674 0.2977 0.5479 0.059 Uiso 1 1 calc R . . H25B H 1.1945 0.3349 0.5531 0.059 Uiso 1 1 calc R . . H25C H 1.2632 0.3849 0.5555 0.059 Uiso 1 1 calc R . . C26 C 1.1613(3) 0.4204(3) 0.4347(3) 0.0387(13) Uani 1 1 d . . . H26A H 1.1242 0.4204 0.4586 0.058 Uiso 1 1 calc R . . H26B H 1.1372 0.4248 0.3823 0.058 Uiso 1 1 calc R . . H26C H 1.1948 0.4619 0.4524 0.058 Uiso 1 1 calc R . . C27 C 1.2338(3) 0.1658(2) 0.4027(3) 0.0300(11) Uani 1 1 d . . . C28 C 1.2177(3) 0.0825(3) 0.3924(4) 0.0429(14) Uani 1 1 d . . . H28A H 1.2042 0.0638 0.4330 0.064 Uiso 1 1 calc R . . H28B H 1.2615 0.0568 0.3906 0.064 Uiso 1 1 calc R . . H28C H 1.1771 0.0743 0.3471 0.064 Uiso 1 1 calc R . . C29 C 1.2571(3) 0.1897(3) 0.3385(3) 0.0366(12) Uani 1 1 d . . . H29A H 1.2176 0.1786 0.2931 0.055 Uiso 1 1 calc R . . H29B H 1.3016 0.1632 0.3399 0.055 Uiso 1 1 calc R . . H29C H 1.2668 0.2426 0.3415 0.055 Uiso 1 1 calc R . . C30 C 1.2987(3) 0.1721(3) 0.4740(3) 0.0409(13) Uani 1 1 d . . . H30A H 1.3147 0.2234 0.4820 0.061 Uiso 1 1 calc R . . H30B H 1.3394 0.1416 0.4713 0.061 Uiso 1 1 calc R . . H30C H 1.2834 0.1554 0.5142 0.061 Uiso 1 1 calc R . . C31 C 0.9620(3) 0.2057(2) 0.3804(2) 0.0238(9) Uani 1 1 d . . . C32 C 0.9455(3) 0.1235(3) 0.3739(3) 0.0349(12) Uani 1 1 d . . . H32A H 0.9574 0.1034 0.3329 0.052 Uiso 1 1 calc R . . H32B H 0.8934 0.1155 0.3662 0.052 Uiso 1 1 calc R . . H32C H 0.9752 0.0987 0.4184 0.052 Uiso 1 1 calc R . . C33 C 0.9406(3) 0.2375(3) 0.4431(3) 0.0320(11) Uani 1 1 d . . . H33A H 0.9724 0.2167 0.4889 0.048 Uiso 1 1 calc R . . H33B H 0.8894 0.2251 0.4361 0.048 Uiso 1 1 calc R . . H33C H 0.9462 0.2909 0.4441 0.048 Uiso 1 1 calc R . . C34 C 0.9145(3) 0.2435(3) 0.3102(3) 0.0333(11) Uani 1 1 d . . . H34A H 0.9237 0.2965 0.3140 0.050 Uiso 1 1 calc R . . H34B H 0.8626 0.2341 0.3025 0.050 Uiso 1 1 calc R . . H34C H 0.9270 0.2240 0.2693 0.050 Uiso 1 1 calc R . . Sm2 Sm 0.593717(16) 0.239691(13) -0.264854(15) 0.03267(7) Uani 1 1 d . . . C35 C 0.5670(3) 0.3826(2) -0.3142(2) 0.0239(10) Uani 1 1 d . . . C36 C 0.6414(3) 0.3676(2) -0.3122(2) 0.0242(10) Uani 1 1 d . . . C37 C 0.6845(3) 0.3636(3) -0.2378(3) 0.0283(10) Uani 1 1 d . . . H37 H 0.7357 0.3542 -0.2200 0.034 Uiso 1 1 calc R . . C38 C 0.6414(3) 0.3754(2) -0.1941(3) 0.0277(10) Uani 1 1 d . . . C39 C 0.5697(3) 0.3865(2) -0.2417(3) 0.0272(10) Uani 1 1 d . . . H39 H 0.5284 0.3954 -0.2270 0.033 Uiso 1 1 calc R . . C40 C 0.4938(3) 0.3882(3) -0.3766(3) 0.0275(10) Uani 1 1 d . . . C41 C 0.4951(3) 0.4414(3) -0.4365(3) 0.0362(12) Uani 1 1 d . . . H41A H 0.5072 0.4908 -0.4163 0.054 Uiso 1 1 calc R . . H41B H 0.4467 0.4422 -0.4744 0.054 Uiso 1 1 calc R . . H41C H 0.5321 0.4254 -0.4573 0.054 Uiso 1 1 calc R . . C42 C 0.4336(3) 0.4180(3) -0.3483(3) 0.0357(12) Uani 1 1 d . . . H42A H 0.4250 0.3827 -0.3144 0.054 Uiso 1 1 calc R . . H42B H 0.3881 0.4253 -0.3891 0.054 Uiso 1 1 calc R . . H42C H 0.4495 0.4649 -0.3236 0.054 Uiso 1 1 calc R . . C43 C 0.4675(3) 0.3118(3) -0.4094(3) 0.0364(12) Uani 1 1 d . . . H43A H 0.5048 0.2898 -0.4265 0.055 Uiso 1 1 calc R . . H43B H 0.4215 0.3170 -0.4501 0.055 Uiso 1 1 calc R . . H43C H 0.4594 0.2802 -0.3724 0.055 Uiso 1 1 calc R . . C44 C 0.6774(3) 0.3638(3) -0.3709(3) 0.0274(10) Uani 1 1 d . . . C45 C 0.6362(3) 0.3163(3) -0.4367(3) 0.0369(12) Uani 1 1 d . . . H45A H 0.6325 0.2659 -0.4210 0.055 Uiso 1 1 calc R . . H45B H 0.6629 0.3166 -0.4712 0.055 Uiso 1 1 calc R . . H45C H 0.5869 0.3363 -0.4601 0.055 Uiso 1 1 calc R . . C46 C 0.7542(3) 0.3288(3) -0.3404(3) 0.0430(14) Uani 1 1 d . . . H46A H 0.7852 0.3586 -0.3002 0.065 Uiso 1 1 calc R . . H46B H 0.7763 0.3265 -0.3785 0.065 Uiso 1 1 calc R . . H46C H 0.7500 0.2791 -0.3232 0.065 Uiso 1 1 calc R . . C47 C 0.6889(3) 0.4422(3) -0.3953(3) 0.0413(13) Uani 1 1 d . . . H47A H 0.6413 0.4666 -0.4159 0.062 Uiso 1 1 calc R . . H47B H 0.7130 0.4395 -0.4318 0.062 Uiso 1 1 calc R . . H47C H 0.7197 0.4702 -0.3535 0.062 Uiso 1 1 calc R . . C48 C 0.6666(3) 0.3820(3) -0.1117(3) 0.0381(13) Uani 1 1 d . . . C49 C 0.7386(5) 0.3462(8) -0.0765(4) 0.145(6) Uani 1 1 d . . . H49A H 0.7362 0.2951 -0.0925 0.217 Uiso 1 1 calc R . . H49B H 0.7505 0.3476 -0.0238 0.217 Uiso 1 1 calc R . . H49C H 0.7765 0.3722 -0.0897 0.217 Uiso 1 1 calc R . . C50 C 0.6669(7) 0.4619(4) -0.0922(4) 0.114(4) Uani 1 1 d . . . H50A H 0.6781 0.4666 -0.0398 0.171 Uiso 1 1 calc R . . H50B H 0.6186 0.4832 -0.1175 0.171 Uiso 1 1 calc R . . H50C H 0.7042 0.4879 -0.1065 0.171 Uiso 1 1 calc R . . C51 C 0.6123(4) 0.3448(5) -0.0816(3) 0.073(2) Uani 1 1 d . . . H51A H 0.6091 0.2925 -0.0937 0.109 Uiso 1 1 calc R . . H51B H 0.5639 0.3674 -0.1028 0.109 Uiso 1 1 calc R . . H51C H 0.6291 0.3506 -0.0289 0.109 Uiso 1 1 calc R . . C52 C 0.6253(3) 0.0981(2) -0.2121(3) 0.0265(10) Uani 1 1 d . . . C53 C 0.5784(3) 0.0902(2) -0.2863(3) 0.0252(10) Uani 1 1 d . . . C54 C 0.5077(3) 0.1138(3) -0.2896(3) 0.0295(11) Uani 1 1 d . . . H54 H 0.4658 0.1144 -0.3323 0.035 Uiso 1 1 calc R . . C55 C 0.5080(3) 0.1361(2) -0.2209(3) 0.0264(10) Uani 1 1 d . . . C56 C 0.5807(3) 0.1263(2) -0.1741(3) 0.0267(10) Uani 1 1 d . . . H56 H 0.5975 0.1371 -0.1238 0.032 Uiso 1 1 calc R . . C57 C 0.7076(3) 0.0828(3) -0.1726(3) 0.0341(12) Uani 1 1 d . . . C58 C 0.7329(3) 0.0075(3) -0.1895(3) 0.0433(14) Uani 1 1 d . . . H58A H 0.7007 -0.0306 -0.1816 0.065 Uiso 1 1 calc R . . H58B H 0.7834 -0.0014 -0.1577 0.065 Uiso 1 1 calc R . . H58C H 0.7308 0.0062 -0.2401 0.065 Uiso 1 1 calc R . . C59 C 0.7556(3) 0.1438(3) -0.1892(3) 0.0433(14) Uani 1 1 d . . . H59A H 0.8075 0.1330 -0.1638 0.065 Uiso 1 1 calc R . . H59B H 0.7432 0.1913 -0.1729 0.065 Uiso 1 1 calc R . . H59C H 0.7464 0.1457 -0.2414 0.065 Uiso 1 1 calc R . . C60 C 0.7248(3) 0.0845(4) -0.0900(3) 0.0461(15) Uani 1 1 d . . . H60A H 0.6939 0.0486 -0.0766 0.069 Uiso 1 1 calc R . . H60B H 0.7148 0.1337 -0.0753 0.069 Uiso 1 1 calc R . . H60C H 0.7765 0.0723 -0.0656 0.069 Uiso 1 1 calc R . . C61 C 0.5906(3) 0.0590(3) -0.3543(3) 0.0327(11) Uani 1 1 d . . . C62 C 0.5278(3) 0.0832(3) -0.4235(3) 0.0426(14) Uani 1 1 d . . . H62A H 0.5380 0.0657 -0.4664 0.064 Uiso 1 1 calc R . . H62B H 0.5243 0.1368 -0.4249 0.064 Uiso 1 1 calc R . . H62C H 0.4813 0.0623 -0.4230 0.064 Uiso 1 1 calc R . . C63 C 0.5893(3) -0.0251(3) -0.3535(3) 0.0416(14) Uani 1 1 d . . . H63A H 0.6307 -0.0432 -0.3127 0.062 Uiso 1 1 calc R . . H63B H 0.5932 -0.0439 -0.3988 0.062 Uiso 1 1 calc R . . H63C H 0.5432 -0.0419 -0.3484 0.062 Uiso 1 1 calc R . . C64 C 0.6620(3) 0.0854(3) -0.3651(3) 0.0413(13) Uani 1 1 d . . . H64A H 0.7043 0.0681 -0.3247 0.062 Uiso 1 1 calc R . . H64B H 0.6624 0.1391 -0.3667 0.062 Uiso 1 1 calc R . . H64C H 0.6646 0.0656 -0.4105 0.062 Uiso 1 1 calc R . . C65 C 0.4412(3) 0.1599(3) -0.2020(3) 0.0305(11) Uani 1 1 d . . . C66 C 0.4617(3) 0.1765(4) -0.1209(3) 0.0496(15) Uani 1 1 d . . . H66A H 0.4819 0.1322 -0.0930 0.074 Uiso 1 1 calc R . . H66B H 0.4179 0.1922 -0.1105 0.074 Uiso 1 1 calc R . . H66C H 0.4985 0.2157 -0.1075 0.074 Uiso 1 1 calc R . . C67 C 0.4063(4) 0.2279(3) -0.2456(4) 0.0542(17) Uani 1 1 d . . . H67A H 0.4408 0.2690 -0.2318 0.081 Uiso 1 1 calc R . . H67B H 0.3614 0.2405 -0.2357 0.081 Uiso 1 1 calc R . . H67C H 0.3944 0.2177 -0.2973 0.081 Uiso 1 1 calc R . . C68 C 0.3847(3) 0.0971(3) -0.2209(4) 0.0480(15) Uani 1 1 d . . . H68A H 0.3692 0.0871 -0.2729 0.072 Uiso 1 1 calc R . . H68B H 0.3421 0.1113 -0.2077 0.072 Uiso 1 1 calc R . . H68C H 0.4070 0.0528 -0.1941 0.072 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 0.03939(16) 0.03027(14) 0.02149(12) 0.00171(10) 0.00806(11) -0.00541(11) C1 0.035(3) 0.024(2) 0.018(2) 0.0030(17) 0.011(2) 0.0017(19) C2 0.032(3) 0.026(2) 0.019(2) 0.0014(17) 0.012(2) 0.0018(19) C3 0.029(3) 0.027(2) 0.022(2) 0.0001(18) 0.0112(19) 0.0038(19) C4 0.030(3) 0.019(2) 0.026(2) -0.0018(18) 0.010(2) -0.0016(18) C5 0.026(2) 0.028(2) 0.020(2) -0.0015(17) 0.0081(19) -0.0010(19) C6 0.033(3) 0.024(2) 0.029(3) 0.0006(19) 0.009(2) 0.007(2) C7 0.080(5) 0.049(4) 0.066(4) 0.034(3) 0.048(4) 0.036(3) C8 0.048(4) 0.059(4) 0.069(5) -0.035(3) 0.005(3) 0.019(3) C9 0.041(4) 0.043(3) 0.058(4) 0.013(3) 0.018(3) 0.016(3) C10 0.031(3) 0.027(2) 0.029(3) 0.0005(19) 0.011(2) 0.000(2) C11 0.044(5) 0.035(3) 0.050(5) 0.001(4) 0.027(4) -0.005(3) C12 0.031(4) 0.048(4) 0.029(4) -0.001(3) 0.008(3) -0.008(3) C13 0.040(4) 0.041(4) 0.046(5) 0.018(3) 0.021(4) -0.002(3) C11A 0.044(5) 0.035(3) 0.050(5) 0.001(4) 0.027(4) -0.005(3) C12A 0.031(4) 0.048(4) 0.029(4) -0.001(3) 0.008(3) -0.008(3) C13A 0.040(4) 0.041(4) 0.046(5) 0.018(3) 0.021(4) -0.002(3) C14 0.053(4) 0.018(2) 0.027(3) -0.0034(18) 0.017(2) -0.002(2) C15 0.065(5) 0.027(3) 0.096(6) 0.002(3) 0.046(4) -0.007(3) C16 0.362(19) 0.033(4) 0.045(4) -0.019(3) 0.078(8) -0.051(7) C17 0.042(4) 0.024(3) 0.274(14) 0.034(5) 0.051(6) 0.011(3) C18 0.023(2) 0.022(2) 0.021(2) 0.0030(17) 0.0057(18) -0.0005(17) C19 0.018(2) 0.023(2) 0.028(2) 0.0038(18) 0.0100(19) 0.0015(17) C20 0.027(3) 0.020(2) 0.025(2) -0.0027(17) 0.007(2) -0.0010(18) C21 0.023(2) 0.023(2) 0.020(2) 0.0004(17) 0.0086(18) -0.0010(17) C22 0.024(2) 0.024(2) 0.022(2) -0.0001(17) 0.0084(19) 0.0037(18) C23 0.020(2) 0.026(2) 0.035(3) -0.003(2) 0.007(2) -0.0050(18) C24 0.033(3) 0.034(3) 0.041(3) 0.005(2) 0.014(2) -0.003(2) C25 0.039(3) 0.047(3) 0.029(3) -0.005(2) 0.008(2) -0.009(2) C26 0.034(3) 0.024(2) 0.057(4) -0.007(2) 0.012(3) -0.003(2) C27 0.029(3) 0.022(2) 0.044(3) 0.006(2) 0.020(2) 0.0069(19) C28 0.034(3) 0.026(3) 0.076(4) 0.003(3) 0.028(3) 0.009(2) C29 0.031(3) 0.037(3) 0.046(3) 0.002(2) 0.019(3) 0.006(2) C30 0.027(3) 0.042(3) 0.050(4) 0.014(3) 0.008(3) 0.010(2) C31 0.026(3) 0.025(2) 0.020(2) 0.0001(17) 0.0069(19) -0.0009(18) C32 0.027(3) 0.033(3) 0.044(3) -0.003(2) 0.012(2) -0.006(2) C33 0.027(3) 0.047(3) 0.024(2) -0.005(2) 0.010(2) -0.003(2) C34 0.031(3) 0.041(3) 0.026(2) 0.003(2) 0.006(2) 0.001(2) Sm2 0.04071(16) 0.02273(12) 0.03606(15) 0.00534(10) 0.01488(12) 0.00022(11) C35 0.024(2) 0.023(2) 0.021(2) 0.0011(17) 0.0025(19) 0.0014(18) C36 0.027(3) 0.024(2) 0.021(2) -0.0010(17) 0.0069(19) -0.0035(18) C37 0.022(3) 0.030(2) 0.030(3) -0.001(2) 0.005(2) 0.0010(19) C38 0.030(3) 0.026(2) 0.025(2) -0.0021(19) 0.005(2) 0.0026(19) C39 0.027(3) 0.024(2) 0.026(2) -0.0024(18) 0.004(2) -0.0011(19) C40 0.022(3) 0.029(2) 0.027(2) 0.0034(19) 0.003(2) 0.0023(19) C41 0.040(3) 0.034(3) 0.029(3) 0.007(2) 0.003(2) 0.005(2) C42 0.024(3) 0.046(3) 0.034(3) 0.003(2) 0.005(2) 0.010(2) C43 0.034(3) 0.035(3) 0.031(3) 0.000(2) -0.002(2) -0.005(2) C44 0.024(3) 0.033(3) 0.024(2) 0.0024(19) 0.007(2) -0.0027(19) C45 0.043(3) 0.043(3) 0.028(3) -0.002(2) 0.016(2) -0.003(2) C46 0.036(3) 0.062(4) 0.034(3) 0.003(3) 0.014(3) 0.004(3) C47 0.041(3) 0.045(3) 0.041(3) 0.007(2) 0.018(3) -0.010(3) C48 0.034(3) 0.047(3) 0.029(3) -0.010(2) 0.005(2) 0.000(2) C49 0.097(8) 0.292(16) 0.023(4) -0.009(6) -0.009(4) 0.106(9) C50 0.223(13) 0.069(5) 0.035(4) -0.020(4) 0.023(6) -0.047(7) C51 0.081(6) 0.108(6) 0.030(3) 0.000(4) 0.019(4) -0.024(5) C52 0.021(2) 0.025(2) 0.035(3) 0.0100(19) 0.012(2) 0.0044(18) C53 0.023(2) 0.019(2) 0.036(3) 0.0025(18) 0.013(2) 0.0001(17) C54 0.024(3) 0.029(2) 0.034(3) 0.001(2) 0.008(2) -0.0005(19) C55 0.022(2) 0.026(2) 0.033(3) 0.0005(19) 0.012(2) 0.0004(18) C56 0.031(3) 0.026(2) 0.027(2) 0.0029(19) 0.015(2) -0.0015(19) C57 0.025(3) 0.037(3) 0.042(3) 0.010(2) 0.014(2) 0.004(2) C58 0.034(3) 0.036(3) 0.062(4) 0.018(3) 0.020(3) 0.016(2) C59 0.031(3) 0.042(3) 0.058(4) 0.006(3) 0.016(3) -0.004(2) C60 0.029(3) 0.067(4) 0.036(3) 0.016(3) 0.003(2) 0.009(3) C61 0.039(3) 0.030(3) 0.033(3) 0.000(2) 0.017(2) 0.002(2) C62 0.045(4) 0.054(3) 0.032(3) -0.009(3) 0.017(3) 0.005(3) C63 0.053(4) 0.029(3) 0.051(4) -0.005(2) 0.028(3) -0.004(2) C64 0.046(4) 0.043(3) 0.044(3) 0.003(3) 0.027(3) 0.004(3) C65 0.019(3) 0.037(3) 0.039(3) 0.002(2) 0.015(2) 0.000(2) C66 0.041(4) 0.067(4) 0.050(4) -0.006(3) 0.027(3) 0.006(3) C67 0.053(4) 0.060(4) 0.064(4) 0.018(3) 0.038(3) 0.031(3) C68 0.032(3) 0.058(4) 0.060(4) -0.004(3) 0.024(3) -0.007(3) _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 C2 2.770(4) . ? Sm1 C1 2.776(4) . ? Sm1 C22 2.778(4) . ? Sm1 C20 2.787(4) . ? Sm1 C3 2.788(4) . ? Sm1 C21 2.795(4) . ? Sm1 C5 2.813(4) . ? Sm1 C18 2.816(4) . ? Sm1 C19 2.834(4) . ? Sm1 C4 2.839(4) . ? C1 C5 1.428(6) . ? C1 C2 1.437(7) . ? C1 C6 1.551(6) . ? C2 C3 1.435(6) . ? C2 C10 1.548(7) . ? C3 C4 1.393(6) . ? C3 H3 0.9500 . ? C4 C5 1.406(6) . ? C4 C14 1.533(6) . ? C5 H5 0.9500 . ? C6 C8 1.524(7) . ? C6 C7 1.524(7) . ? C6 C9 1.542(8) . ? C7 H7A 0.9800 . ? C7 H7B 0.9800 . ? C7 H7C 0.9800 . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C10 C12A 1.53(2) . ? C10 C13 1.531(8) . ? C10 C11 1.534(9) . ? C10 C11A 1.54(2) . ? C10 C12 1.543(8) . ? C10 C13A 1.58(2) . ? C11 H11A 0.9800 . ? C11 H11B 0.9800 . ? C11 H11C 0.9800 . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? C13 H13A 0.9800 . ? C13 H13B 0.9800 . ? C13 H13C 0.9800 . ? C11A H11D 0.9800 . ? C11A H11E 0.9800 . ? C11A H11F 0.9800 . ? C12A H12D 0.9800 . ? C12A H12E 0.9800 . ? C12A H12F 0.9800 . ? C13A H13D 0.9800 . ? C13A H13E 0.9800 . ? C13A H13F 0.9800 . ? C14 C15 1.500(8) . ? C14 C16 1.500(8) . ? C14 C17 1.505(9) . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 0.9800 . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C18 C22 1.427(6) . ? C18 C19 1.448(6) . ? C18 C23 1.544(6) . ? C19 C20 1.416(6) . ? C19 C27 1.538(6) . ? C20 C21 1.408(6) . ? C20 H20 0.9500 . ? C21 C22 1.393(6) . ? C21 C31 1.520(6) . ? C22 H22 0.9500 . ? C23 C24 1.525(7) . ? C23 C25 1.535(7) . ? C23 C26 1.542(7) . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C24 H24C 0.9800 . ? C25 H25A 0.9800 . ? C25 H25B 0.9800 . ? C25 H25C 0.9800 . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? C27 C29 1.537(7) . ? C27 C30 1.540(7) . ? C27 C28 1.549(7) . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? C29 H29A 0.9800 . ? C29 H29B 0.9800 . ? C29 H29C 0.9800 . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C30 H30C 0.9800 . ? C31 C32 1.529(6) . ? C31 C33 1.538(6) . ? C31 C34 1.539(6) . ? C32 H32A 0.9800 . ? C32 H32B 0.9800 . ? C32 H32C 0.9800 . ? C33 H33A 0.9800 . ? C33 H33B 0.9800 . ? C33 H33C 0.9800 . ? C34 H34A 0.9800 . ? C34 H34B 0.9800 . ? C34 H34C 0.9800 . ? Sm2 C53 2.757(4) . ? Sm2 C35 2.765(4) . ? Sm2 C52 2.772(4) . ? Sm2 C39 2.778(4) . ? Sm2 C54 2.781(5) . ? Sm2 C36 2.781(4) . ? Sm2 C56 2.795(4) . ? Sm2 C37 2.801(5) . ? Sm2 C55 2.833(5) . ? Sm2 C38 2.835(5) . ? C35 C39 1.408(6) . ? C35 C36 1.453(7) . ? C35 C40 1.534(6) . ? C36 C37 1.420(6) . ? C36 C44 1.535(7) . ? C37 C38 1.400(7) . ? C37 H37 0.9500 . ? C38 C39 1.403(7) . ? C38 C48 1.528(7) . ? C39 H39 0.9500 . ? C40 C41 1.532(7) . ? C40 C43 1.547(7) . ? C40 C42 1.548(7) . ? C41 H41A 0.9800 . ? C41 H41B 0.9800 . ? C41 H41C 0.9800 . ? C42 H42A 0.9800 . ? C42 H42B 0.9800 . ? C42 H42C 0.9800 . ? C43 H43A 0.9800 . ? C43 H43B 0.9800 . ? C43 H43C 0.9800 . ? C44 C45 1.537(7) . ? C44 C46 1.542(7) . ? C44 C47 1.547(7) . ? C45 H45A 0.9800 . ? C45 H45B 0.9800 . ? C45 H45C 0.9800 . ? C46 H46A 0.9800 . ? C46 H46B 0.9800 . ? C46 H46C 0.9800 . ? C47 H47A 0.9800 . ? C47 H47B 0.9800 . ? C47 H47C 0.9800 . ? C48 C49 1.482(9) . ? C48 C50 1.505(9) . ? C48 C51 1.529(9) . ? C49 H49A 0.9800 . ? C49 H49B 0.9800 . ? C49 H49C 0.9800 . ? C50 H50A 0.9800 . ? C50 H50B 0.9800 . ? C50 H50C 0.9800 . ? C51 H51A 0.9800 . ? C51 H51B 0.9800 . ? C51 H51C 0.9800 . ? C52 C56 1.414(6) . ? C52 C53 1.442(7) . ? C52 C57 1.543(7) . ? C53 C54 1.416(7) . ? C53 C61 1.540(7) . ? C54 C55 1.408(7) . ? C54 H54 0.9500 . ? C55 C56 1.411(7) . ? C55 C65 1.522(6) . ? C56 H56 0.9500 . ? C57 C58 1.531(7) . ? C57 C60 1.543(8) . ? C57 C59 1.552(7) . ? C58 H58A 0.9800 . ? C58 H58B 0.9800 . ? C58 H58C 0.9800 . ? C59 H59A 0.9800 . ? C59 H59B 0.9800 . ? C59 H59C 0.9800 . ? C60 H60A 0.9800 . ? C60 H60B 0.9800 . ? C60 H60C 0.9800 . ? C61 C63 1.533(7) . ? C61 C64 1.542(7) . ? C61 C62 1.552(7) . ? C62 H62A 0.9800 . ? C62 H62B 0.9800 . ? C62 H62C 0.9800 . ? C63 H63A 0.9800 . ? C63 H63B 0.9800 . ? C63 H63C 0.9800 . ? C64 H64A 0.9800 . ? C64 H64B 0.9800 . ? C64 H64C 0.9800 . ? C65 C67 1.528(7) . ? C65 C66 1.536(8) . ? C65 C68 1.540(7) . ? C66 H66A 0.9800 . ? C66 H66B 0.9800 . ? C66 H66C 0.9800 . ? C67 H67A 0.9800 . ? C67 H67B 0.9800 . ? C67 H67C 0.9800 . ? C68 H68A 0.9800 . ? C68 H68B 0.9800 . ? C68 H68C 0.9800 . ? 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 C2 Sm1 C1 30.03(14) . . ? C2 Sm1 C22 156.33(13) . . ? C1 Sm1 C22 137.83(13) . . ? C2 Sm1 C20 155.94(13) . . ? C1 Sm1 C20 151.19(14) . . ? C22 Sm1 C20 47.54(13) . . ? C2 Sm1 C3 29.93(13) . . ? C1 Sm1 C3 48.70(13) . . ? C22 Sm1 C3 173.14(13) . . ? C20 Sm1 C3 126.04(13) . . ? C2 Sm1 C21 164.90(14) . . ? C1 Sm1 C21 135.52(14) . . ? C22 Sm1 C21 28.96(12) . . ? C20 Sm1 C21 29.21(13) . . ? C3 Sm1 C21 147.07(13) . . ? C2 Sm1 C5 48.68(14) . . ? C1 Sm1 C5 29.61(13) . . ? C22 Sm1 C5 136.12(14) . . ? C20 Sm1 C5 122.36(13) . . ? C3 Sm1 C5 47.31(14) . . ? C21 Sm1 C5 116.81(13) . . ? C2 Sm1 C18 145.09(14) . . ? C1 Sm1 C18 155.31(13) . . ? C22 Sm1 C18 29.55(13) . . ? C20 Sm1 C18 48.38(12) . . ? C3 Sm1 C18 146.19(14) . . ? C21 Sm1 C18 48.86(13) . . ? C5 Sm1 C18 165.14(14) . . ? C2 Sm1 C19 145.21(14) . . ? C1 Sm1 C19 173.88(13) . . ? C22 Sm1 C19 48.25(13) . . ? C20 Sm1 C19 29.17(13) . . ? C3 Sm1 C19 125.20(13) . . ? C21 Sm1 C19 48.64(13) . . ? C5 Sm1 C19 147.83(13) . . ? C18 Sm1 C19 29.69(12) . . ? C2 Sm1 C4 48.92(13) . . ? C1 Sm1 C4 48.78(13) . . ? C22 Sm1 C4 150.13(13) . . ? C20 Sm1 C4 111.10(13) . . ? C3 Sm1 C4 28.65(13) . . ? C21 Sm1 C4 121.67(13) . . ? C5 Sm1 C4 28.80(13) . . ? C18 Sm1 C4 155.79(13) . . ? C19 Sm1 C4 126.10(13) . . ? C5 C1 C2 106.9(4) . . ? C5 C1 C6 119.8(4) . . ? C2 C1 C6 133.3(4) . . ? C5 C1 Sm1 76.6(2) . . ? C2 C1 Sm1 74.7(3) . . ? C6 C1 Sm1 115.4(3) . . ? C3 C2 C1 106.0(4) . . ? C3 C2 C10 119.7(4) . . ? C1 C2 C10 134.1(4) . . ? C3 C2 Sm1 75.7(3) . . ? C1 C2 Sm1 75.2(2) . . ? C10 C2 Sm1 111.1(3) . . ? C4 C3 C2 110.4(4) . . ? C4 C3 Sm1 77.7(3) . . ? C2 C3 Sm1 74.3(3) . . ? C4 C3 H3 124.8 . . ? C2 C3 H3 124.8 . . ? Sm1 C3 H3 115.0 . . ? C3 C4 C5 106.8(4) . . ? C3 C4 C14 126.8(4) . . ? C5 C4 C14 126.1(4) . . ? C3 C4 Sm1 73.6(3) . . ? C5 C4 Sm1 74.6(3) . . ? C14 C4 Sm1 122.1(3) . . ? C4 C5 C1 109.8(4) . . ? C4 C5 Sm1 76.6(3) . . ? C1 C5 Sm1 73.8(3) . . ? C4 C5 H5 125.1 . . ? C1 C5 H5 125.1 . . ? Sm1 C5 H5 116.4 . . ? C8 C6 C7 110.3(5) . . ? C8 C6 C9 105.9(5) . . ? C7 C6 C9 105.2(5) . . ? C8 C6 C1 111.8(4) . . ? C7 C6 C1 112.1(4) . . ? C9 C6 C1 111.1(4) . . ? C6 C7 H7A 109.5 . . ? C6 C7 H7B 109.5 . . ? H7A C7 H7B 109.5 . . ? C6 C7 H7C 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? C6 C8 H8A 109.5 . . ? C6 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? C6 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C6 C9 H9A 109.5 . . ? C6 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? C6 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C12A C10 C13 70.2(9) . . ? C12A C10 C11 128.0(9) . . ? C13 C10 C11 106.2(5) . . ? C12A C10 C11A 106.0(12) . . ? C13 C10 C11A 127.7(9) . . ? C11 C10 C11A 34.0(9) . . ? C12A C10 C12 40.2(8) . . ? C13 C10 C12 109.5(5) . . ? C11 C10 C12 108.2(5) . . ? C11A C10 C12 75.7(10) . . ? C12A C10 C2 117.9(9) . . ? C13 C10 C2 114.7(5) . . ? C11 C10 C2 110.4(4) . . ? C11A C10 C2 112.4(9) . . ? C12 C10 C2 107.6(4) . . ? C12A C10 C13A 108.3(12) . . ? C13 C10 C13A 40.6(8) . . ? C11 C10 C13A 71.9(9) . . ? C11A C10 C13A 103.4(12) . . ? C12 C10 C13A 141.7(9) . . ? C2 C10 C13A 107.8(9) . . ? C10 C11 H11A 109.5 . . ? C10 C11 H11B 109.5 . . ? C10 C11 H11C 109.5 . . ? C10 C12 H12A 109.5 . . ? C10 C12 H12B 109.5 . . ? C10 C12 H12C 109.5 . . ? C10 C13 H13A 109.5 . . ? C10 C13 H13B 109.5 . . ? C10 C13 H13C 109.5 . . ? C10 C11A H11D 109.5 . . ? C10 C11A H11E 109.5 . . ? H11D C11A H11E 109.5 . . ? C10 C11A H11F 109.5 . . ? H11D C11A H11F 109.5 . . ? H11E C11A H11F 109.5 . . ? C10 C12A H12D 109.5 . . ? C10 C12A H12E 109.5 . . ? H12D C12A H12E 109.5 . . ? C10 C12A H12F 109.5 . . ? H12D C12A H12F 109.5 . . ? H12E C12A H12F 109.5 . . ? C10 C13A H13D 109.5 . . ? C10 C13A H13E 109.5 . . ? H13D C13A H13E 109.5 . . ? C10 C13A H13F 109.5 . . ? H13D C13A H13F 109.5 . . ? H13E C13A H13F 109.5 . . ? C15 C14 C16 107.8(7) . . ? C15 C14 C17 107.8(6) . . ? C16 C14 C17 109.7(8) . . ? C15 C14 C4 111.7(4) . . ? C16 C14 C4 109.5(4) . . ? C17 C14 C4 110.2(5) . . ? C14 C15 H15A 109.5 . . ? C14 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? C14 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C14 C16 H16A 109.5 . . ? C14 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C14 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C14 C17 H17A 109.5 . . ? C14 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? C14 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C22 C18 C19 105.9(4) . . ? C22 C18 C23 119.4(4) . . ? C19 C18 C23 134.1(4) . . ? C22 C18 Sm1 73.7(2) . . ? C19 C18 Sm1 75.8(3) . . ? C23 C18 Sm1 122.1(3) . . ? C20 C19 C18 106.6(4) . . ? C20 C19 C27 121.5(4) . . ? C18 C19 C27 131.9(4) . . ? C20 C19 Sm1 73.5(3) . . ? C18 C19 Sm1 74.5(2) . . ? C27 C19 Sm1 116.9(3) . . ? C21 C20 C19 110.4(4) . . ? C21 C20 Sm1 75.7(3) . . ? C19 C20 Sm1 77.3(3) . . ? C21 C20 H20 124.8 . . ? C19 C20 H20 124.8 . . ? Sm1 C20 H20 114.1 . . ? C22 C21 C20 106.4(4) . . ? C22 C21 C31 125.5(4) . . ? C20 C21 C31 128.1(4) . . ? C22 C21 Sm1 74.8(3) . . ? C20 C21 Sm1 75.1(3) . . ? C31 C21 Sm1 115.3(3) . . ? C21 C22 C18 110.7(4) . . ? C21 C22 Sm1 76.2(3) . . ? C18 C22 Sm1 76.7(3) . . ? C21 C22 H22 124.6 . . ? C18 C22 H22 124.6 . . ? Sm1 C22 H22 114.3 . . ? C24 C23 C25 109.6(4) . . ? C24 C23 C26 105.0(4) . . ? C25 C23 C26 106.9(4) . . ? C24 C23 C18 116.3(4) . . ? C25 C23 C18 108.6(4) . . ? C26 C23 C18 109.9(4) . . ? C23 C24 H24A 109.5 . . ? C23 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? C23 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C23 C25 H25A 109.5 . . ? C23 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? C23 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? C23 C26 H26A 109.5 . . ? C23 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C23 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C29 C27 C19 111.7(4) . . ? C29 C27 C30 110.5(4) . . ? C19 C27 C30 113.2(4) . . ? C29 C27 C28 105.9(4) . . ? C19 C27 C28 110.0(4) . . ? C30 C27 C28 105.0(4) . . ? C27 C28 H28A 109.5 . . ? C27 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C27 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C27 C29 H29A 109.5 . . ? C27 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? C27 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C27 C30 H30A 109.5 . . ? C27 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? C27 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C21 C31 C32 111.4(4) . . ? C21 C31 C33 109.9(4) . . ? C32 C31 C33 109.3(4) . . ? C21 C31 C34 109.7(4) . . ? C32 C31 C34 108.6(4) . . ? C33 C31 C34 107.9(4) . . ? C31 C32 H32A 109.5 . . ? C31 C32 H32B 109.5 . . ? H32A C32 H32B 109.5 . . ? C31 C32 H32C 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? C31 C33 H33A 109.5 . . ? C31 C33 H33B 109.5 . . ? H33A C33 H33B 109.5 . . ? C31 C33 H33C 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? C31 C34 H34A 109.5 . . ? C31 C34 H34B 109.5 . . ? H34A C34 H34B 109.5 . . ? C31 C34 H34C 109.5 . . ? H34A C34 H34C 109.5 . . ? H34B C34 H34C 109.5 . . ? C53 Sm2 C35 151.50(14) . . ? C53 Sm2 C52 30.24(14) . . ? C35 Sm2 C52 177.94(14) . . ? C53 Sm2 C39 163.92(14) . . ? C35 Sm2 C39 29.42(13) . . ? C52 Sm2 C39 149.70(14) . . ? C53 Sm2 C54 29.62(13) . . ? C35 Sm2 C54 133.27(14) . . ? C52 Sm2 C54 48.78(14) . . ? C39 Sm2 C54 134.41(15) . . ? C53 Sm2 C36 143.90(14) . . ? C35 Sm2 C36 30.38(14) . . ? C52 Sm2 C36 148.14(14) . . ? C39 Sm2 C36 48.71(14) . . ? C54 Sm2 C36 151.68(14) . . ? C53 Sm2 C56 48.61(14) . . ? C35 Sm2 C56 150.84(14) . . ? C52 Sm2 C56 29.43(13) . . ? C39 Sm2 C56 123.50(14) . . ? C54 Sm2 C56 47.49(14) . . ? C36 Sm2 C56 160.83(14) . . ? C53 Sm2 C37 148.66(14) . . ? C35 Sm2 C37 48.59(14) . . ? C52 Sm2 C37 129.37(14) . . ? C39 Sm2 C37 47.27(14) . . ? C54 Sm2 C37 178.10(14) . . ? C36 Sm2 C37 29.48(13) . . ? C56 Sm2 C37 131.35(14) . . ? C53 Sm2 C55 49.06(14) . . ? C35 Sm2 C55 132.39(14) . . ? C52 Sm2 C55 49.03(14) . . ? C39 Sm2 C55 116.36(14) . . ? C54 Sm2 C55 29.03(14) . . ? C36 Sm2 C55 162.74(14) . . ? C56 Sm2 C55 29.03(14) . . ? C37 Sm2 C55 150.92(14) . . ? C53 Sm2 C38 159.63(14) . . ? C35 Sm2 C38 48.84(13) . . ? C52 Sm2 C38 129.39(14) . . ? C39 Sm2 C38 28.93(13) . . ? C54 Sm2 C38 151.99(15) . . ? C36 Sm2 C38 48.88(14) . . ? C56 Sm2 C38 114.65(14) . . ? C37 Sm2 C38 28.76(14) . . ? C55 Sm2 C38 124.01(14) . . ? C39 C35 C36 106.5(4) . . ? C39 C35 C40 120.9(4) . . ? C36 C35 C40 132.5(4) . . ? C39 C35 Sm2 75.8(3) . . ? C36 C35 Sm2 75.4(2) . . ? C40 C35 Sm2 110.9(3) . . ? C37 C36 C35 105.7(4) . . ? C37 C36 C44 120.8(4) . . ? C35 C36 C44 133.2(4) . . ? C37 C36 Sm2 76.0(3) . . ? C35 C36 Sm2 74.2(2) . . ? C44 C36 Sm2 119.9(3) . . ? C38 C37 C36 111.0(4) . . ? C38 C37 Sm2 77.0(3) . . ? C36 C37 Sm2 74.5(3) . . ? C38 C37 H37 124.5 . . ? C36 C37 H37 124.5 . . ? Sm2 C37 H37 115.8 . . ? C37 C38 C39 105.9(4) . . ? C37 C38 C48 128.0(5) . . ? C39 C38 C48 125.9(5) . . ? C37 C38 Sm2 74.3(3) . . ? C39 C38 Sm2 73.3(3) . . ? C48 C38 Sm2 121.5(3) . . ? C38 C39 C35 111.0(5) . . ? C38 C39 Sm2 77.8(3) . . ? C35 C39 Sm2 74.8(3) . . ? C38 C39 H39 124.5 . . ? C35 C39 H39 124.5 . . ? Sm2 C39 H39 114.7 . . ? C41 C40 C35 114.0(4) . . ? C41 C40 C43 109.8(4) . . ? C35 C40 C43 111.0(4) . . ? C41 C40 C42 105.2(4) . . ? C35 C40 C42 110.0(4) . . ? C43 C40 C42 106.4(4) . . ? C40 C41 H41A 109.5 . . ? C40 C41 H41B 109.5 . . ? H41A C41 H41B 109.5 . . ? C40 C41 H41C 109.5 . . ? H41A C41 H41C 109.5 . . ? H41B C41 H41C 109.5 . . ? C40 C42 H42A 109.5 . . ? C40 C42 H42B 109.5 . . ? H42A C42 H42B 109.5 . . ? C40 C42 H42C 109.5 . . ? H42A C42 H42C 109.5 . . ? H42B C42 H42C 109.5 . . ? C40 C43 H43A 109.5 . . ? C40 C43 H43B 109.5 . . ? H43A C43 H43B 109.5 . . ? C40 C43 H43C 109.5 . . ? H43A C43 H43C 109.5 . . ? H43B C43 H43C 109.5 . . ? C36 C44 C45 114.8(4) . . ? C36 C44 C46 110.5(4) . . ? C45 C44 C46 104.7(4) . . ? C36 C44 C47 109.8(4) . . ? C45 C44 C47 110.3(4) . . ? C46 C44 C47 106.3(4) . . ? C44 C45 H45A 109.5 . . ? C44 C45 H45B 109.5 . . ? H45A C45 H45B 109.5 . . ? C44 C45 H45C 109.5 . . ? H45A C45 H45C 109.5 . . ? H45B C45 H45C 109.5 . . ? C44 C46 H46A 109.5 . . ? C44 C46 H46B 109.5 . . ? H46A C46 H46B 109.5 . . ? C44 C46 H46C 109.5 . . ? H46A C46 H46C 109.5 . . ? H46B C46 H46C 109.5 . . ? C44 C47 H47A 109.5 . . ? C44 C47 H47B 109.5 . . ? H47A C47 H47B 109.5 . . ? C44 C47 H47C 109.5 . . ? H47A C47 H47C 109.5 . . ? H47B C47 H47C 109.5 . . ? C49 C48 C50 112.6(8) . . ? C49 C48 C38 112.1(5) . . ? C50 C48 C38 108.6(5) . . ? C49 C48 C51 106.5(7) . . ? C50 C48 C51 105.9(6) . . ? C38 C48 C51 111.0(5) . . ? C48 C49 H49A 109.5 . . ? C48 C49 H49B 109.5 . . ? H49A C49 H49B 109.5 . . ? C48 C49 H49C 109.5 . . ? H49A C49 H49C 109.5 . . ? H49B C49 H49C 109.5 . . ? C48 C50 H50A 109.5 . . ? C48 C50 H50B 109.5 . . ? H50A C50 H50B 109.5 . . ? C48 C50 H50C 109.5 . . ? H50A C50 H50C 109.5 . . ? H50B C50 H50C 109.5 . . ? C48 C51 H51A 109.5 . . ? C48 C51 H51B 109.5 . . ? H51A C51 H51B 109.5 . . ? C48 C51 H51C 109.5 . . ? H51A C51 H51C 109.5 . . ? H51B C51 H51C 109.5 . . ? C56 C52 C53 106.3(4) . . ? C56 C52 C57 120.7(5) . . ? C53 C52 C57 133.0(4) . . ? C56 C52 Sm2 76.2(3) . . ? C53 C52 Sm2 74.3(2) . . ? C57 C52 Sm2 114.6(3) . . ? C54 C53 C52 106.7(4) . . ? C54 C53 C61 120.0(4) . . ? C52 C53 C61 133.2(4) . . ? C54 C53 Sm2 76.1(3) . . ? C52 C53 Sm2 75.4(3) . . ? C61 C53 Sm2 117.2(3) . . ? C55 C54 C53 110.6(4) . . ? C55 C54 Sm2 77.5(3) . . ? C53 C54 Sm2 74.3(3) . . ? C55 C54 H54 124.7 . . ? C53 C54 H54 124.7 . . ? Sm2 C54 H54 115.3 . . ? C54 C55 C56 105.6(4) . . ? C54 C55 C65 125.9(4) . . ? C56 C55 C65 128.4(4) . . ? C54 C55 Sm2 73.4(3) . . ? C56 C55 Sm2 74.0(3) . . ? C65 C55 Sm2 121.2(3) . . ? C55 C56 C52 110.9(4) . . ? C55 C56 Sm2 77.0(3) . . ? C52 C56 Sm2 74.4(3) . . ? C55 C56 H56 124.6 . . ? C52 C56 H56 124.6 . . ? Sm2 C56 H56 115.8 . . ? C58 C57 C52 113.9(5) . . ? C58 C57 C60 105.9(4) . . ? C52 C57 C60 110.2(4) . . ? C58 C57 C59 109.8(4) . . ? C52 C57 C59 110.8(4) . . ? C60 C57 C59 105.9(5) . . ? C57 C58 H58A 109.5 . . ? C57 C58 H58B 109.5 . . ? H58A C58 H58B 109.5 . . ? C57 C58 H58C 109.5 . . ? H58A C58 H58C 109.5 . . ? H58B C58 H58C 109.5 . . ? C57 C59 H59A 109.5 . . ? C57 C59 H59B 109.5 . . ? H59A C59 H59B 109.5 . . ? C57 C59 H59C 109.5 . . ? H59A C59 H59C 109.5 . . ? H59B C59 H59C 109.5 . . ? C57 C60 H60A 109.5 . . ? C57 C60 H60B 109.5 . . ? H60A C60 H60B 109.5 . . ? C57 C60 H60C 109.5 . . ? H60A C60 H60C 109.5 . . ? H60B C60 H60C 109.5 . . ? C63 C61 C53 110.6(4) . . ? C63 C61 C64 109.4(4) . . ? C53 C61 C64 114.1(4) . . ? C63 C61 C62 106.4(5) . . ? C53 C61 C62 110.5(4) . . ? C64 C61 C62 105.5(4) . . ? C61 C62 H62A 109.5 . . ? C61 C62 H62B 109.5 . . ? H62A C62 H62B 109.5 . . ? C61 C62 H62C 109.5 . . ? H62A C62 H62C 109.5 . . ? H62B C62 H62C 109.5 . . ? C61 C63 H63A 109.5 . . ? C61 C63 H63B 109.5 . . ? H63A C63 H63B 109.5 . . ? C61 C63 H63C 109.5 . . ? H63A C63 H63C 109.5 . . ? H63B C63 H63C 109.5 . . ? C61 C64 H64A 109.5 . . ? C61 C64 H64B 109.5 . . ? H64A C64 H64B 109.5 . . ? C61 C64 H64C 109.5 . . ? H64A C64 H64C 109.5 . . ? H64B C64 H64C 109.5 . . ? C55 C65 C67 110.2(4) . . ? C55 C65 C66 111.3(4) . . ? C67 C65 C66 109.4(5) . . ? C55 C65 C68 108.8(4) . . ? C67 C65 C68 108.9(5) . . ? C66 C65 C68 108.1(5) . . ? C65 C66 H66A 109.5 . . ? C65 C66 H66B 109.5 . . ? H66A C66 H66B 109.5 . . ? C65 C66 H66C 109.5 . . ? H66A C66 H66C 109.5 . . ? H66B C66 H66C 109.5 . . ? C65 C67 H67A 109.5 . . ? C65 C67 H67B 109.5 . . ? H67A C67 H67B 109.5 . . ? C65 C67 H67C 109.5 . . ? H67A C67 H67C 109.5 . . ? H67B C67 H67C 109.5 . . ? C65 C68 H68A 109.5 . . ? C65 C68 H68B 109.5 . . ? H68A C68 H68B 109.5 . . ? C65 C68 H68C 109.5 . . ? H68A C68 H68C 109.5 . . ? H68B C68 H68C 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C2 Sm1 C1 C5 112.0(4) . . . . ? C22 Sm1 C1 C5 -103.3(3) . . . . ? C20 Sm1 C1 C5 -17.9(4) . . . . ? C3 Sm1 C1 C5 73.7(3) . . . . ? C21 Sm1 C1 C5 -60.7(3) . . . . ? C18 Sm1 C1 C5 -148.8(3) . . . . ? C19 Sm1 C1 C5 70.0(13) . . . . ? C4 Sm1 C1 C5 35.3(3) . . . . ? C22 Sm1 C1 C2 144.7(3) . . . . ? C20 Sm1 C1 C2 -129.9(3) . . . . ? C3 Sm1 C1 C2 -38.3(2) . . . . ? C21 Sm1 C1 C2 -172.7(2) . . . . ? C5 Sm1 C1 C2 -112.0(4) . . . . ? C18 Sm1 C1 C2 99.2(4) . . . . ? C19 Sm1 C1 C2 -42.0(14) . . . . ? C4 Sm1 C1 C2 -76.7(3) . . . . ? C2 Sm1 C1 C6 -131.1(5) . . . . ? C22 Sm1 C1 C6 13.6(4) . . . . ? C20 Sm1 C1 C6 99.1(4) . . . . ? C3 Sm1 C1 C6 -169.4(4) . . . . ? C21 Sm1 C1 C6 56.2(4) . . . . ? C5 Sm1 C1 C6 116.9(5) . . . . ? C18 Sm1 C1 C6 -31.9(6) . . . . ? C19 Sm1 C1 C6 -173.1(11) . . . . ? C4 Sm1 C1 C6 152.2(4) . . . . ? C5 C1 C2 C3 -0.4(5) . . . . ? C6 C1 C2 C3 -179.2(5) . . . . ? Sm1 C1 C2 C3 70.1(3) . . . . ? C5 C1 C2 C10 -175.7(5) . . . . ? C6 C1 C2 C10 5.5(9) . . . . ? Sm1 C1 C2 C10 -105.2(5) . . . . ? C5 C1 C2 Sm1 -70.5(3) . . . . ? C6 C1 C2 Sm1 110.7(5) . . . . ? C1 Sm1 C2 C3 -111.2(4) . . . . ? C22 Sm1 C2 C3 173.7(3) . . . . ? C20 Sm1 C2 C3 3.6(5) . . . . ? C21 Sm1 C2 C3 -91.2(6) . . . . ? C5 Sm1 C2 C3 -73.6(3) . . . . ? C18 Sm1 C2 C3 114.9(3) . . . . ? C19 Sm1 C2 C3 61.6(4) . . . . ? C4 Sm1 C2 C3 -35.0(3) . . . . ? C22 Sm1 C2 C1 -75.1(4) . . . . ? C20 Sm1 C2 C1 114.8(4) . . . . ? C3 Sm1 C2 C1 111.2(4) . . . . ? C21 Sm1 C2 C1 20.0(6) . . . . ? C5 Sm1 C2 C1 37.6(2) . . . . ? C18 Sm1 C2 C1 -133.9(3) . . . . ? C19 Sm1 C2 C1 172.8(2) . . . . ? C4 Sm1 C2 C1 76.2(3) . . . . ? C1 Sm1 C2 C10 132.0(4) . . . . ? C22 Sm1 C2 C10 57.0(5) . . . . ? C20 Sm1 C2 C10 -113.2(4) . . . . ? C3 Sm1 C2 C10 -116.8(5) . . . . ? C21 Sm1 C2 C10 152.1(4) . . . . ? C5 Sm1 C2 C10 169.6(4) . . . . ? C18 Sm1 C2 C10 -1.9(4) . . . . ? C19 Sm1 C2 C10 -55.2(4) . . . . ? C4 Sm1 C2 C10 -151.8(4) . . . . ? C1 C2 C3 C4 0.4(5) . . . . ? C10 C2 C3 C4 176.5(4) . . . . ? Sm1 C2 C3 C4 70.1(3) . . . . ? C1 C2 C3 Sm1 -69.7(3) . . . . ? C10 C2 C3 Sm1 106.4(4) . . . . ? C2 Sm1 C3 C4 -115.6(4) . . . . ? C1 Sm1 C3 C4 -77.2(3) . . . . ? C22 Sm1 C3 C4 85.9(12) . . . . ? C20 Sm1 C3 C4 66.2(3) . . . . ? C21 Sm1 C3 C4 35.8(4) . . . . ? C5 Sm1 C3 C4 -37.0(3) . . . . ? C18 Sm1 C3 C4 133.3(3) . . . . ? C19 Sm1 C3 C4 102.3(3) . . . . ? C1 Sm1 C3 C2 38.4(3) . . . . ? C22 Sm1 C3 C2 -158.5(11) . . . . ? C20 Sm1 C3 C2 -178.2(3) . . . . ? C21 Sm1 C3 C2 151.4(3) . . . . ? C5 Sm1 C3 C2 78.6(3) . . . . ? C18 Sm1 C3 C2 -111.1(3) . . . . ? C19 Sm1 C3 C2 -142.1(3) . . . . ? C4 Sm1 C3 C2 115.6(4) . . . . ? C2 C3 C4 C5 -0.1(5) . . . . ? Sm1 C3 C4 C5 67.8(3) . . . . ? C2 C3 C4 C14 173.9(4) . . . . ? Sm1 C3 C4 C14 -118.2(5) . . . . ? C2 C3 C4 Sm1 -67.9(3) . . . . ? C2 Sm1 C4 C3 36.6(3) . . . . ? C1 Sm1 C4 C3 76.9(3) . . . . ? C22 Sm1 C4 C3 -166.2(3) . . . . ? C20 Sm1 C4 C3 -127.5(3) . . . . ? C21 Sm1 C4 C3 -158.1(3) . . . . ? C5 Sm1 C4 C3 113.2(4) . . . . ? C18 Sm1 C4 C3 -98.9(4) . . . . ? C19 Sm1 C4 C3 -98.8(3) . . . . ? C2 Sm1 C4 C5 -76.6(3) . . . . ? C1 Sm1 C4 C5 -36.3(3) . . . . ? C22 Sm1 C4 C5 80.6(4) . . . . ? C20 Sm1 C4 C5 119.3(3) . . . . ? C3 Sm1 C4 C5 -113.2(4) . . . . ? C21 Sm1 C4 C5 88.7(3) . . . . ? C18 Sm1 C4 C5 147.9(3) . . . . ? C19 Sm1 C4 C5 148.0(3) . . . . ? C2 Sm1 C4 C14 160.2(5) . . . . ? C1 Sm1 C4 C14 -159.6(5) . . . . ? C22 Sm1 C4 C14 -42.6(5) . . . . ? C20 Sm1 C4 C14 -4.0(4) . . . . ? C3 Sm1 C4 C14 123.5(5) . . . . ? C21 Sm1 C4 C14 -34.5(4) . . . . ? C5 Sm1 C4 C14 -123.3(5) . . . . ? C18 Sm1 C4 C14 24.6(6) . . . . ? C19 Sm1 C4 C14 24.7(4) . . . . ? C3 C4 C5 C1 -0.1(5) . . . . ? C14 C4 C5 C1 -174.3(4) . . . . ? Sm1 C4 C5 C1 67.0(3) . . . . ? C3 C4 C5 Sm1 -67.1(3) . . . . ? C14 C4 C5 Sm1 118.8(5) . . . . ? C2 C1 C5 C4 0.4(5) . . . . ? C6 C1 C5 C4 179.3(4) . . . . ? Sm1 C1 C5 C4 -68.8(3) . . . . ? C2 C1 C5 Sm1 69.2(3) . . . . ? C6 C1 C5 Sm1 -111.8(4) . . . . ? C2 Sm1 C5 C4 77.5(3) . . . . ? C1 Sm1 C5 C4 115.6(4) . . . . ? C22 Sm1 C5 C4 -134.8(3) . . . . ? C20 Sm1 C5 C4 -74.5(3) . . . . ? C3 Sm1 C5 C4 36.8(3) . . . . ? C21 Sm1 C5 C4 -107.6(3) . . . . ? C18 Sm1 C5 C4 -121.8(5) . . . . ? C19 Sm1 C5 C4 -53.5(4) . . . . ? C2 Sm1 C5 C1 -38.2(3) . . . . ? C22 Sm1 C5 C1 109.5(3) . . . . ? C20 Sm1 C5 C1 169.9(3) . . . . ? C3 Sm1 C5 C1 -78.8(3) . . . . ? C21 Sm1 C5 C1 136.8(3) . . . . ? C18 Sm1 C5 C1 122.6(5) . . . . ? C19 Sm1 C5 C1 -169.2(3) . . . . ? C4 Sm1 C5 C1 -115.6(4) . . . . ? C5 C1 C6 C8 120.9(5) . . . . ? C2 C1 C6 C8 -60.5(7) . . . . ? Sm1 C1 C6 C8 32.2(6) . . . . ? C5 C1 C6 C7 -114.6(5) . . . . ? C2 C1 C6 C7 64.0(7) . . . . ? Sm1 C1 C6 C7 156.7(4) . . . . ? C5 C1 C6 C9 2.8(6) . . . . ? C2 C1 C6 C9 -178.6(5) . . . . ? Sm1 C1 C6 C9 -85.9(4) . . . . ? C3 C2 C10 C12A -136.9(10) . . . . ? C1 C2 C10 C12A 37.9(12) . . . . ? Sm1 C2 C10 C12A -51.7(10) . . . . ? C3 C2 C10 C13 143.4(5) . . . . ? C1 C2 C10 C13 -41.8(8) . . . . ? Sm1 C2 C10 C13 -131.4(5) . . . . ? C3 C2 C10 C11 23.4(7) . . . . ? C1 C2 C10 C11 -161.8(6) . . . . ? Sm1 C2 C10 C11 108.6(5) . . . . ? C3 C2 C10 C11A -13.1(12) . . . . ? C1 C2 C10 C11A 161.7(11) . . . . ? Sm1 C2 C10 C11A 72.1(11) . . . . ? C3 C2 C10 C12 -94.5(6) . . . . ? C1 C2 C10 C12 80.3(7) . . . . ? Sm1 C2 C10 C12 -9.3(5) . . . . ? C3 C2 C10 C13A 100.3(10) . . . . ? C1 C2 C10 C13A -85.0(11) . . . . ? Sm1 C2 C10 C13A -174.6(9) . . . . ? C3 C4 C14 C15 154.3(5) . . . . ? C5 C4 C14 C15 -32.7(7) . . . . ? Sm1 C4 C14 C15 61.2(6) . . . . ? C3 C4 C14 C16 -86.3(8) . . . . ? C5 C4 C14 C16 86.7(8) . . . . ? Sm1 C4 C14 C16 -179.4(6) . . . . ? C3 C4 C14 C17 34.5(8) . . . . ? C5 C4 C14 C17 -152.5(6) . . . . ? Sm1 C4 C14 C17 -58.6(7) . . . . ? C2 Sm1 C18 C22 135.8(3) . . . . ? C1 Sm1 C18 C22 76.2(4) . . . . ? C20 Sm1 C18 C22 -74.7(3) . . . . ? C3 Sm1 C18 C22 -169.7(3) . . . . ? C21 Sm1 C18 C22 -35.4(2) . . . . ? C5 Sm1 C18 C22 -18.5(6) . . . . ? C19 Sm1 C18 C22 -111.6(4) . . . . ? C4 Sm1 C18 C22 -111.4(4) . . . . ? C2 Sm1 C18 C19 -112.6(3) . . . . ? C1 Sm1 C18 C19 -172.3(3) . . . . ? C22 Sm1 C18 C19 111.6(4) . . . . ? C20 Sm1 C18 C19 36.9(2) . . . . ? C3 Sm1 C18 C19 -58.1(4) . . . . ? C21 Sm1 C18 C19 76.2(3) . . . . ? C5 Sm1 C18 C19 93.1(5) . . . . ? C4 Sm1 C18 C19 0.2(5) . . . . ? C2 Sm1 C18 C23 21.0(5) . . . . ? C1 Sm1 C18 C23 -38.7(6) . . . . ? C22 Sm1 C18 C23 -114.8(5) . . . . ? C20 Sm1 C18 C23 170.5(4) . . . . ? C3 Sm1 C18 C23 75.5(4) . . . . ? C21 Sm1 C18 C23 -150.2(4) . . . . ? C5 Sm1 C18 C23 -133.3(5) . . . . ? C19 Sm1 C18 C23 133.6(5) . . . . ? C4 Sm1 C18 C23 133.8(4) . . . . ? C22 C18 C19 C20 1.1(5) . . . . ? C23 C18 C19 C20 171.7(5) . . . . ? Sm1 C18 C19 C20 -67.1(3) . . . . ? C22 C18 C19 C27 -179.5(5) . . . . ? C23 C18 C19 C27 -8.8(9) . . . . ? Sm1 C18 C19 C27 112.4(5) . . . . ? C22 C18 C19 Sm1 68.1(3) . . . . ? C23 C18 C19 Sm1 -121.2(5) . . . . ? C2 Sm1 C19 C20 -134.8(3) . . . . ? C1 Sm1 C19 C20 -98.9(13) . . . . ? C22 Sm1 C19 C20 75.1(3) . . . . ? C3 Sm1 C19 C20 -102.3(3) . . . . ? C21 Sm1 C19 C20 36.0(2) . . . . ? C5 Sm1 C19 C20 -38.2(4) . . . . ? C18 Sm1 C19 C20 113.0(4) . . . . ? C4 Sm1 C19 C20 -66.9(3) . . . . ? C2 Sm1 C19 C18 112.2(3) . . . . ? C1 Sm1 C19 C18 148.1(12) . . . . ? C22 Sm1 C19 C18 -37.9(2) . . . . ? C20 Sm1 C19 C18 -113.0(4) . . . . ? C3 Sm1 C19 C18 144.7(2) . . . . ? C21 Sm1 C19 C18 -77.0(3) . . . . ? C5 Sm1 C19 C18 -151.2(3) . . . . ? C4 Sm1 C19 C18 -179.9(2) . . . . ? C2 Sm1 C19 C27 -17.3(4) . . . . ? C1 Sm1 C19 C27 18.6(14) . . . . ? C22 Sm1 C19 C27 -167.4(4) . . . . ? C20 Sm1 C19 C27 117.5(4) . . . . ? C3 Sm1 C19 C27 15.2(4) . . . . ? C21 Sm1 C19 C27 153.5(4) . . . . ? C5 Sm1 C19 C27 79.3(4) . . . . ? C18 Sm1 C19 C27 -129.5(4) . . . . ? C4 Sm1 C19 C27 50.6(4) . . . . ? C18 C19 C20 C21 -1.6(5) . . . . ? C27 C19 C20 C21 178.9(4) . . . . ? Sm1 C19 C20 C21 -69.3(3) . . . . ? C18 C19 C20 Sm1 67.7(3) . . . . ? C27 C19 C20 Sm1 -111.8(4) . . . . ? C2 Sm1 C20 C21 -147.9(3) . . . . ? C1 Sm1 C20 C21 -77.4(4) . . . . ? C22 Sm1 C20 C21 37.5(2) . . . . ? C3 Sm1 C20 C21 -145.6(3) . . . . ? C5 Sm1 C20 C21 -87.8(3) . . . . ? C18 Sm1 C20 C21 77.6(3) . . . . ? C19 Sm1 C20 C21 115.2(4) . . . . ? C4 Sm1 C20 C21 -117.6(3) . . . . ? C2 Sm1 C20 C19 96.9(4) . . . . ? C1 Sm1 C20 C19 167.4(3) . . . . ? C22 Sm1 C20 C19 -77.7(3) . . . . ? C3 Sm1 C20 C19 99.1(3) . . . . ? C21 Sm1 C20 C19 -115.2(4) . . . . ? C5 Sm1 C20 C19 157.0(2) . . . . ? C18 Sm1 C20 C19 -37.6(2) . . . . ? C4 Sm1 C20 C19 127.2(3) . . . . ? C19 C20 C21 C22 1.5(5) . . . . ? Sm1 C20 C21 C22 -68.8(3) . . . . ? C19 C20 C21 C31 -179.1(4) . . . . ? Sm1 C20 C21 C31 110.6(4) . . . . ? C19 C20 C21 Sm1 70.3(3) . . . . ? C2 Sm1 C21 C22 -124.3(5) . . . . ? C1 Sm1 C21 C22 -110.2(3) . . . . ? C20 Sm1 C21 C22 112.0(4) . . . . ? C3 Sm1 C21 C22 169.1(3) . . . . ? C5 Sm1 C21 C22 -139.0(3) . . . . ? C18 Sm1 C21 C22 36.2(2) . . . . ? C19 Sm1 C21 C22 76.0(3) . . . . ? C4 Sm1 C21 C22 -171.7(2) . . . . ? C2 Sm1 C21 C20 123.7(5) . . . . ? C1 Sm1 C21 C20 137.8(3) . . . . ? C22 Sm1 C21 C20 -112.0(4) . . . . ? C3 Sm1 C21 C20 57.1(4) . . . . ? C5 Sm1 C21 C20 109.0(3) . . . . ? C18 Sm1 C21 C20 -75.8(3) . . . . ? C19 Sm1 C21 C20 -36.0(2) . . . . ? C4 Sm1 C21 C20 76.3(3) . . . . ? C2 Sm1 C21 C31 -1.8(7) . . . . ? C1 Sm1 C21 C31 12.4(4) . . . . ? C22 Sm1 C21 C31 122.6(4) . . . . ? C20 Sm1 C21 C31 -125.4(4) . . . . ? C3 Sm1 C21 C31 -68.4(4) . . . . ? C5 Sm1 C21 C31 -16.5(3) . . . . ? C18 Sm1 C21 C31 158.7(4) . . . . ? C19 Sm1 C21 C31 -161.4(4) . . . . ? C4 Sm1 C21 C31 -49.1(3) . . . . ? C20 C21 C22 C18 -0.8(5) . . . . ? C31 C21 C22 C18 179.7(4) . . . . ? Sm1 C21 C22 C18 -69.8(3) . . . . ? C20 C21 C22 Sm1 69.0(3) . . . . ? C31 C21 C22 Sm1 -110.5(4) . . . . ? C19 C18 C22 C21 -0.2(5) . . . . ? C23 C18 C22 C21 -172.5(4) . . . . ? Sm1 C18 C22 C21 69.4(3) . . . . ? C19 C18 C22 Sm1 -69.6(3) . . . . ? C23 C18 C22 Sm1 118.1(4) . . . . ? C2 Sm1 C22 C21 147.6(3) . . . . ? C1 Sm1 C22 C21 101.5(3) . . . . ? C20 Sm1 C22 C21 -37.8(3) . . . . ? C3 Sm1 C22 C21 -59.5(12) . . . . ? C5 Sm1 C22 C21 57.6(3) . . . . ? C18 Sm1 C22 C21 -115.6(4) . . . . ? C19 Sm1 C22 C21 -77.5(3) . . . . ? C4 Sm1 C22 C21 14.3(4) . . . . ? C2 Sm1 C22 C18 -96.8(4) . . . . ? C1 Sm1 C22 C18 -142.8(3) . . . . ? C20 Sm1 C22 C18 77.8(3) . . . . ? C3 Sm1 C22 C18 56.2(12) . . . . ? C21 Sm1 C22 C18 115.6(4) . . . . ? C5 Sm1 C22 C18 173.2(2) . . . . ? C19 Sm1 C22 C18 38.1(2) . . . . ? C4 Sm1 C22 C18 129.9(3) . . . . ? C22 C18 C23 C24 -147.9(4) . . . . ? C19 C18 C23 C24 42.5(7) . . . . ? Sm1 C18 C23 C24 -59.4(5) . . . . ? C22 C18 C23 C25 88.0(5) . . . . ? C19 C18 C23 C25 -81.7(6) . . . . ? Sm1 C18 C23 C25 176.4(3) . . . . ? C22 C18 C23 C26 -28.7(6) . . . . ? C19 C18 C23 C26 161.6(5) . . . . ? Sm1 C18 C23 C26 59.8(5) . . . . ? C20 C19 C27 C29 108.1(5) . . . . ? C18 C19 C27 C29 -71.3(7) . . . . ? Sm1 C19 C27 C29 21.6(5) . . . . ? C20 C19 C27 C30 -126.4(5) . . . . ? C18 C19 C27 C30 54.3(7) . . . . ? Sm1 C19 C27 C30 147.2(3) . . . . ? C20 C19 C27 C28 -9.2(6) . . . . ? C18 C19 C27 C28 171.4(5) . . . . ? Sm1 C19 C27 C28 -95.7(4) . . . . ? C22 C21 C31 C32 -168.5(4) . . . . ? C20 C21 C31 C32 12.1(6) . . . . ? Sm1 C21 C31 C32 102.6(4) . . . . ? C22 C21 C31 C33 -47.2(6) . . . . ? C20 C21 C31 C33 133.5(5) . . . . ? Sm1 C21 C31 C33 -136.1(3) . . . . ? C22 C21 C31 C34 71.3(6) . . . . ? C20 C21 C31 C34 -108.1(5) . . . . ? Sm1 C21 C31 C34 -17.7(4) . . . . ? C53 Sm2 C35 C39 146.5(3) . . . . ? C52 Sm2 C35 C39 -66(4) . . . . ? C54 Sm2 C35 C39 106.7(3) . . . . ? C36 Sm2 C35 C39 -111.6(4) . . . . ? C56 Sm2 C35 C39 29.3(4) . . . . ? C37 Sm2 C35 C39 -73.9(3) . . . . ? C55 Sm2 C35 C39 66.7(3) . . . . ? C38 Sm2 C35 C39 -35.3(3) . . . . ? C53 Sm2 C35 C36 -101.9(3) . . . . ? C52 Sm2 C35 C36 45(4) . . . . ? C39 Sm2 C35 C36 111.6(4) . . . . ? C54 Sm2 C35 C36 -141.7(3) . . . . ? C56 Sm2 C35 C36 140.9(3) . . . . ? C37 Sm2 C35 C36 37.7(2) . . . . ? C55 Sm2 C35 C36 178.3(2) . . . . ? C38 Sm2 C35 C36 76.3(3) . . . . ? C53 Sm2 C35 C40 28.4(5) . . . . ? C52 Sm2 C35 C40 176(22) . . . . ? C39 Sm2 C35 C40 -118.0(5) . . . . ? C54 Sm2 C35 C40 -11.3(4) . . . . ? C36 Sm2 C35 C40 130.4(5) . . . . ? C56 Sm2 C35 C40 -88.8(4) . . . . ? C37 Sm2 C35 C40 168.1(4) . . . . ? C55 Sm2 C35 C40 -51.3(4) . . . . ? C38 Sm2 C35 C40 -153.3(4) . . . . ? C39 C35 C36 C37 -0.1(5) . . . . ? C40 C35 C36 C37 -175.3(5) . . . . ? Sm2 C35 C36 C37 -70.1(3) . . . . ? C39 C35 C36 C44 -173.6(5) . . . . ? C40 C35 C36 C44 11.3(8) . . . . ? Sm2 C35 C36 C44 116.4(5) . . . . ? C39 C35 C36 Sm2 70.0(3) . . . . ? C40 C35 C36 Sm2 -105.1(5) . . . . ? C53 Sm2 C36 C37 -121.3(3) . . . . ? C35 Sm2 C36 C37 111.1(4) . . . . ? C52 Sm2 C36 C37 -66.2(4) . . . . ? C39 Sm2 C36 C37 73.7(3) . . . . ? C54 Sm2 C36 C37 -176.9(3) . . . . ? C56 Sm2 C36 C37 0.5(6) . . . . ? C55 Sm2 C36 C37 107.0(5) . . . . ? C38 Sm2 C36 C37 34.9(3) . . . . ? C53 Sm2 C36 C35 127.6(3) . . . . ? C52 Sm2 C36 C35 -177.2(3) . . . . ? C39 Sm2 C36 C35 -37.4(2) . . . . ? C54 Sm2 C36 C35 72.0(4) . . . . ? C56 Sm2 C36 C35 -110.6(5) . . . . ? C37 Sm2 C36 C35 -111.1(4) . . . . ? C55 Sm2 C36 C35 -4.1(6) . . . . ? C38 Sm2 C36 C35 -76.2(3) . . . . ? C53 Sm2 C36 C44 -3.6(5) . . . . ? C35 Sm2 C36 C44 -131.2(5) . . . . ? C52 Sm2 C36 C44 51.6(5) . . . . ? C39 Sm2 C36 C44 -168.6(4) . . . . ? C54 Sm2 C36 C44 -59.1(5) . . . . ? C56 Sm2 C36 C44 118.2(5) . . . . ? C37 Sm2 C36 C44 117.8(5) . . . . ? C55 Sm2 C36 C44 -135.3(5) . . . . ? C38 Sm2 C36 C44 152.6(4) . . . . ? C35 C36 C37 C38 -0.2(5) . . . . ? C44 C36 C37 C38 174.2(4) . . . . ? Sm2 C36 C37 C38 -69.1(4) . . . . ? C35 C36 C37 Sm2 68.8(3) . . . . ? C44 C36 C37 Sm2 -116.7(4) . . . . ? C53 Sm2 C37 C38 -138.9(3) . . . . ? C35 Sm2 C37 C38 77.5(3) . . . . ? C52 Sm2 C37 C38 -102.2(3) . . . . ? C39 Sm2 C37 C38 37.5(3) . . . . ? C54 Sm2 C37 C38 -115(4) . . . . ? C36 Sm2 C37 C38 116.5(4) . . . . ? C56 Sm2 C37 C38 -63.3(3) . . . . ? C55 Sm2 C37 C38 -27.8(4) . . . . ? C53 Sm2 C37 C36 104.6(3) . . . . ? C35 Sm2 C37 C36 -39.0(3) . . . . ? C52 Sm2 C37 C36 141.4(3) . . . . ? C39 Sm2 C37 C36 -79.0(3) . . . . ? C54 Sm2 C37 C36 129(4) . . . . ? C56 Sm2 C37 C36 -179.8(3) . . . . ? C55 Sm2 C37 C36 -144.3(3) . . . . ? C38 Sm2 C37 C36 -116.5(4) . . . . ? C36 C37 C38 C39 0.5(5) . . . . ? Sm2 C37 C38 C39 -67.0(3) . . . . ? C36 C37 C38 C48 -174.5(5) . . . . ? Sm2 C37 C38 C48 118.0(5) . . . . ? C36 C37 C38 Sm2 67.5(3) . . . . ? C53 Sm2 C38 C37 101.1(5) . . . . ? C35 Sm2 C38 C37 -76.5(3) . . . . ? C52 Sm2 C38 C37 102.1(3) . . . . ? C39 Sm2 C38 C37 -112.4(4) . . . . ? C54 Sm2 C38 C37 176.3(3) . . . . ? C36 Sm2 C38 C37 -35.8(3) . . . . ? C56 Sm2 C38 C37 132.4(3) . . . . ? C55 Sm2 C38 C37 164.1(3) . . . . ? C53 Sm2 C38 C39 -146.5(4) . . . . ? C35 Sm2 C38 C39 35.9(3) . . . . ? C52 Sm2 C38 C39 -145.5(3) . . . . ? C54 Sm2 C38 C39 -71.3(4) . . . . ? C36 Sm2 C38 C39 76.6(3) . . . . ? C56 Sm2 C38 C39 -115.2(3) . . . . ? C37 Sm2 C38 C39 112.4(4) . . . . ? C55 Sm2 C38 C39 -83.5(3) . . . . ? C53 Sm2 C38 C48 -24.2(7) . . . . ? C35 Sm2 C38 C48 158.2(5) . . . . ? C52 Sm2 C38 C48 -23.2(5) . . . . ? C39 Sm2 C38 C48 122.3(5) . . . . ? C54 Sm2 C38 C48 51.0(5) . . . . ? C36 Sm2 C38 C48 -161.1(5) . . . . ? C56 Sm2 C38 C48 7.1(4) . . . . ? C37 Sm2 C38 C48 -125.3(5) . . . . ? C55 Sm2 C38 C48 38.8(4) . . . . ? C37 C38 C39 C35 -0.6(5) . . . . ? C48 C38 C39 C35 174.6(5) . . . . ? Sm2 C38 C39 C35 -68.2(3) . . . . ? C37 C38 C39 Sm2 67.7(3) . . . . ? C48 C38 C39 Sm2 -117.2(5) . . . . ? C36 C35 C39 C38 0.4(5) . . . . ? C40 C35 C39 C38 176.3(4) . . . . ? Sm2 C35 C39 C38 70.2(3) . . . . ? C36 C35 C39 Sm2 -69.8(3) . . . . ? C40 C35 C39 Sm2 106.1(4) . . . . ? C53 Sm2 C39 C38 136.1(5) . . . . ? C35 Sm2 C39 C38 -116.0(4) . . . . ? C52 Sm2 C39 C38 60.3(4) . . . . ? C54 Sm2 C39 C38 141.5(3) . . . . ? C36 Sm2 C39 C38 -77.3(3) . . . . ? C56 Sm2 C39 C38 80.6(3) . . . . ? C37 Sm2 C39 C38 -37.3(3) . . . . ? C55 Sm2 C39 C38 113.2(3) . . . . ? C53 Sm2 C39 C35 -107.9(5) . . . . ? C52 Sm2 C39 C35 176.3(3) . . . . ? C54 Sm2 C39 C35 -102.5(3) . . . . ? C36 Sm2 C39 C35 38.7(3) . . . . ? C56 Sm2 C39 C35 -163.4(3) . . . . ? C37 Sm2 C39 C35 78.7(3) . . . . ? C55 Sm2 C39 C35 -130.8(3) . . . . ? C38 Sm2 C39 C35 116.0(4) . . . . ? C39 C35 C40 C41 132.7(5) . . . . ? C36 C35 C40 C41 -52.8(7) . . . . ? Sm2 C35 C40 C41 -141.8(3) . . . . ? C39 C35 C40 C43 -102.8(5) . . . . ? C36 C35 C40 C43 71.8(6) . . . . ? Sm2 C35 C40 C43 -17.3(5) . . . . ? C39 C35 C40 C42 14.8(6) . . . . ? C36 C35 C40 C42 -170.6(5) . . . . ? Sm2 C35 C40 C42 100.3(4) . . . . ? C37 C36 C44 C45 138.2(5) . . . . ? C35 C36 C44 C45 -49.1(7) . . . . ? Sm2 C36 C44 C45 47.1(5) . . . . ? C37 C36 C44 C46 20.1(6) . . . . ? C35 C36 C44 C46 -167.2(5) . . . . ? Sm2 C36 C44 C46 -71.0(5) . . . . ? C37 C36 C44 C47 -96.9(5) . . . . ? C35 C36 C44 C47 75.8(6) . . . . ? Sm2 C36 C44 C47 172.1(3) . . . . ? C37 C38 C48 C49 -22.9(10) . . . . ? C39 C38 C48 C49 163.0(8) . . . . ? Sm2 C38 C48 C49 71.4(8) . . . . ? C37 C38 C48 C50 102.1(7) . . . . ? C39 C38 C48 C50 -71.9(8) . . . . ? Sm2 C38 C48 C50 -163.5(6) . . . . ? C37 C38 C48 C51 -141.9(6) . . . . ? C39 C38 C48 C51 44.0(7) . . . . ? Sm2 C38 C48 C51 -47.5(6) . . . . ? C53 Sm2 C52 C56 -111.6(4) . . . . ? C35 Sm2 C52 C56 99(4) . . . . ? C39 Sm2 C52 C56 36.1(4) . . . . ? C54 Sm2 C52 C56 -74.0(3) . . . . ? C36 Sm2 C52 C56 142.1(3) . . . . ? C37 Sm2 C52 C56 106.5(3) . . . . ? C55 Sm2 C52 C56 -35.2(3) . . . . ? C38 Sm2 C52 C56 69.1(3) . . . . ? C35 Sm2 C52 C53 -149(4) . . . . ? C39 Sm2 C52 C53 147.8(3) . . . . ? C54 Sm2 C52 C53 37.6(3) . . . . ? C36 Sm2 C52 C53 -106.2(3) . . . . ? C56 Sm2 C52 C53 111.6(4) . . . . ? C37 Sm2 C52 C53 -141.8(3) . . . . ? C55 Sm2 C52 C53 76.5(3) . . . . ? C38 Sm2 C52 C53 -179.3(3) . . . . ? C53 Sm2 C52 C57 130.6(5) . . . . ? C35 Sm2 C52 C57 -18(4) . . . . ? C39 Sm2 C52 C57 -81.6(4) . . . . ? C54 Sm2 C52 C57 168.2(4) . . . . ? C36 Sm2 C52 C57 24.4(5) . . . . ? C56 Sm2 C52 C57 -117.7(5) . . . . ? C37 Sm2 C52 C57 -11.2(4) . . . . ? C55 Sm2 C52 C57 -152.9(4) . . . . ? C38 Sm2 C52 C57 -48.7(4) . . . . ? C56 C52 C53 C54 -0.2(5) . . . . ? C57 C52 C53 C54 -179.6(5) . . . . ? Sm2 C52 C53 C54 -70.3(3) . . . . ? C56 C52 C53 C61 -176.1(5) . . . . ? C57 C52 C53 C61 4.6(9) . . . . ? Sm2 C52 C53 C61 113.8(5) . . . . ? C56 C52 C53 Sm2 70.1(3) . . . . ? C57 C52 C53 Sm2 -109.3(5) . . . . ? C35 Sm2 C53 C54 -70.5(4) . . . . ? C52 Sm2 C53 C54 111.7(4) . . . . ? C39 Sm2 C53 C54 7.9(7) . . . . ? C36 Sm2 C53 C54 -127.7(3) . . . . ? C56 Sm2 C53 C54 74.2(3) . . . . ? C37 Sm2 C53 C54 178.4(3) . . . . ? C55 Sm2 C53 C54 35.3(3) . . . . ? C38 Sm2 C53 C54 113.3(5) . . . . ? C35 Sm2 C53 C52 177.8(3) . . . . ? C39 Sm2 C53 C52 -103.8(5) . . . . ? C54 Sm2 C53 C52 -111.7(4) . . . . ? C36 Sm2 C53 C52 120.7(3) . . . . ? C56 Sm2 C53 C52 -37.5(3) . . . . ? C37 Sm2 C53 C52 66.7(4) . . . . ? C55 Sm2 C53 C52 -76.4(3) . . . . ? C38 Sm2 C53 C52 1.6(6) . . . . ? C35 Sm2 C53 C61 46.4(5) . . . . ? C52 Sm2 C53 C61 -131.4(5) . . . . ? C39 Sm2 C53 C61 124.8(5) . . . . ? C54 Sm2 C53 C61 116.9(5) . . . . ? C36 Sm2 C53 C61 -10.7(5) . . . . ? C56 Sm2 C53 C61 -168.9(4) . . . . ? C37 Sm2 C53 C61 -64.7(5) . . . . ? C55 Sm2 C53 C61 152.2(4) . . . . ? C38 Sm2 C53 C61 -129.8(4) . . . . ? C52 C53 C54 C55 0.0(5) . . . . ? C61 C53 C54 C55 176.6(4) . . . . ? Sm2 C53 C54 C55 -69.8(3) . . . . ? C52 C53 C54 Sm2 69.8(3) . . . . ? C61 C53 C54 Sm2 -113.6(4) . . . . ? C53 Sm2 C54 C55 115.9(4) . . . . ? C35 Sm2 C54 C55 -102.2(3) . . . . ? C52 Sm2 C54 C55 77.4(3) . . . . ? C39 Sm2 C54 C55 -61.0(3) . . . . ? C36 Sm2 C54 C55 -143.6(3) . . . . ? C56 Sm2 C54 C55 37.6(3) . . . . ? C37 Sm2 C54 C55 90(4) . . . . ? C38 Sm2 C54 C55 -21.2(5) . . . . ? C35 Sm2 C54 C53 141.8(3) . . . . ? C52 Sm2 C54 C53 -38.5(3) . . . . ? C39 Sm2 C54 C53 -177.0(3) . . . . ? C36 Sm2 C54 C53 100.5(4) . . . . ? C56 Sm2 C54 C53 -78.3(3) . . . . ? C37 Sm2 C54 C53 -25(5) . . . . ? C55 Sm2 C54 C53 -115.9(4) . . . . ? C38 Sm2 C54 C53 -137.1(3) . . . . ? C53 C54 C55 C56 0.1(5) . . . . ? Sm2 C54 C55 C56 -67.6(3) . . . . ? C53 C54 C55 C65 -175.5(4) . . . . ? Sm2 C54 C55 C65 116.8(5) . . . . ? C53 C54 C55 Sm2 67.7(3) . . . . ? C53 Sm2 C55 C54 -36.1(3) . . . . ? C35 Sm2 C55 C54 105.5(3) . . . . ? C52 Sm2 C55 C54 -76.5(3) . . . . ? C39 Sm2 C55 C54 135.8(3) . . . . ? C36 Sm2 C55 C54 108.3(5) . . . . ? C56 Sm2 C55 C54 -112.1(4) . . . . ? C37 Sm2 C55 C54 -176.1(3) . . . . ? C38 Sm2 C55 C54 168.2(3) . . . . ? C53 Sm2 C55 C56 76.1(3) . . . . ? C35 Sm2 C55 C56 -142.4(3) . . . . ? C52 Sm2 C55 C56 35.7(3) . . . . ? C39 Sm2 C55 C56 -112.1(3) . . . . ? C54 Sm2 C55 C56 112.1(4) . . . . ? C36 Sm2 C55 C56 -139.5(4) . . . . ? C37 Sm2 C55 C56 -64.0(4) . . . . ? C38 Sm2 C55 C56 -79.7(3) . . . . ? C53 Sm2 C55 C65 -158.3(4) . . . . ? C35 Sm2 C55 C65 -16.8(5) . . . . ? C52 Sm2 C55 C65 161.2(5) . . . . ? C39 Sm2 C55 C65 13.5(4) . . . . ? C54 Sm2 C55 C65 -122.3(5) . . . . ? C36 Sm2 C55 C65 -14.0(7) . . . . ? C56 Sm2 C55 C65 125.6(5) . . . . ? C37 Sm2 C55 C65 61.6(5) . . . . ? C38 Sm2 C55 C65 45.9(4) . . . . ? C54 C55 C56 C52 -0.2(5) . . . . ? C65 C55 C56 C52 175.2(4) . . . . ? Sm2 C55 C56 C52 -67.4(3) . . . . ? C54 C55 C56 Sm2 67.2(3) . . . . ? C65 C55 C56 Sm2 -117.4(5) . . . . ? C53 C52 C56 C55 0.3(5) . . . . ? C57 C52 C56 C55 179.8(4) . . . . ? Sm2 C52 C56 C55 69.1(3) . . . . ? C53 C52 C56 Sm2 -68.8(3) . . . . ? C57 C52 C56 Sm2 110.7(4) . . . . ? C53 Sm2 C56 C55 -77.8(3) . . . . ? C35 Sm2 C56 C55 67.8(4) . . . . ? C52 Sm2 C56 C55 -116.4(4) . . . . ? C39 Sm2 C56 C55 84.5(3) . . . . ? C54 Sm2 C56 C55 -37.6(3) . . . . ? C36 Sm2 C56 C55 144.1(4) . . . . ? C37 Sm2 C56 C55 144.4(3) . . . . ? C38 Sm2 C56 C55 116.2(3) . . . . ? C53 Sm2 C56 C52 38.6(3) . . . . ? C35 Sm2 C56 C52 -175.8(3) . . . . ? C39 Sm2 C56 C52 -159.1(3) . . . . ? C54 Sm2 C56 C52 78.8(3) . . . . ? C36 Sm2 C56 C52 -99.5(5) . . . . ? C37 Sm2 C56 C52 -99.2(3) . . . . ? C55 Sm2 C56 C52 116.4(4) . . . . ? C38 Sm2 C56 C52 -127.4(3) . . . . ? C56 C52 C57 C58 132.4(5) . . . . ? C53 C52 C57 C58 -48.2(7) . . . . ? Sm2 C52 C57 C58 -139.5(4) . . . . ? C56 C52 C57 C60 13.6(6) . . . . ? C53 C52 C57 C60 -167.1(5) . . . . ? Sm2 C52 C57 C60 101.7(4) . . . . ? C56 C52 C57 C59 -103.3(5) . . . . ? C53 C52 C57 C59 76.0(7) . . . . ? Sm2 C52 C57 C59 -15.2(5) . . . . ? C54 C53 C61 C63 -97.7(5) . . . . ? C52 C53 C61 C63 77.8(7) . . . . ? Sm2 C53 C61 C63 173.2(4) . . . . ? C54 C53 C61 C64 138.5(5) . . . . ? C52 C53 C61 C64 -46.1(7) . . . . ? Sm2 C53 C61 C64 49.3(5) . . . . ? C54 C53 C61 C62 19.8(6) . . . . ? C52 C53 C61 C62 -164.7(5) . . . . ? Sm2 C53 C61 C62 -69.3(5) . . . . ? C54 C55 C65 C67 -61.5(7) . . . . ? C56 C55 C65 C67 123.9(6) . . . . ? Sm2 C55 C65 C67 30.0(6) . . . . ? C54 C55 C65 C66 176.9(5) . . . . ? C56 C55 C65 C66 2.3(7) . . . . ? Sm2 C55 C65 C66 -91.6(5) . . . . ? C54 C55 C65 C68 57.8(6) . . . . ? C56 C55 C65 C68 -116.8(6) . . . . ? Sm2 C55 C65 C68 149.3(4) . . . . ? _diffrn_measured_fraction_theta_max 0.992 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.992 _refine_diff_density_max 0.932 _refine_diff_density_min -1.117 _refine_diff_density_rms 0.119 _database_code_depnum_ccdc_archive 'CCDC 961767' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_compound3 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C39 H63 N Sm' _chemical_formula_sum 'C39 H63 N Sm' _chemical_formula_weight 696.25 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P21/c ' _symmetry_space_group_name_Hall '-P 2ybc' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 20.330(1) _cell_length_b 19.811(1) _cell_length_c 19.622(1) _cell_angle_alpha 90.00 _cell_angle_beta 108.088(1) _cell_angle_gamma 90.00 _cell_volume 7512.4(7) _cell_formula_units_Z 8 _cell_measurement_temperature 150.0(1) _cell_measurement_reflns_used 15751 _cell_measurement_theta_min 0.998 _cell_measurement_theta_max 27.485 _exptl_crystal_description plate _exptl_crystal_colour black _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.231 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2928 _exptl_absorpt_coefficient_mu 1.588 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7419 _exptl_absorpt_correction_T_max 0.9248 _exptl_absorpt_process_details 'DENZO/SCALEPACK (Otwinowski & Minor, 1996)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 150.0(1) _diffrn_radiation_wavelength 0.71069 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Kappa APEX II' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 49839 _diffrn_reflns_av_R_equivalents 0.0706 _diffrn_reflns_av_sigmaI/netI 0.0787 _diffrn_reflns_limit_h_min -26 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -25 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 2.02 _diffrn_reflns_theta_max 27.52 _reflns_number_total 17099 _reflns_number_gt 12513 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'COLLECT (Hooft, R.W.W., 1998)' _computing_cell_refinement 'DENZO (Otwinowski & Minor, 1997) & COLLECT' _computing_data_reduction 'DENZO & COLLECT' _computing_structure_solution 'SIR97 (Altomare et al., 1999)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'PLATON (Spek, 2009)' _computing_publication_material 'PLATON (Spek, 2009)' _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^)+(0.0000P)^2^+51.6916P] 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 17099 _refine_ls_number_parameters 788 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0990 _refine_ls_R_factor_gt 0.0635 _refine_ls_wR_factor_ref 0.1279 _refine_ls_wR_factor_gt 0.1100 _refine_ls_goodness_of_fit_ref 1.084 _refine_ls_restrained_S_all 1.084 _refine_ls_shift/su_max 0.001 _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 0.125198(16) -0.247375(17) 0.114641(16) 0.02529(8) Uani 1 1 d . . . N1 N 0.2408(3) -0.1904(3) 0.2019(3) 0.0319(12) Uani 1 1 d . . . C1 C 0.0258(3) -0.1647(3) 0.0149(3) 0.0292(14) Uani 1 1 d . . . C2 C 0.0789(3) -0.1178(3) 0.0536(3) 0.0288(14) Uani 1 1 d . . . C3 C 0.0748(3) -0.1154(3) 0.1247(3) 0.0280(13) Uani 1 1 d . . . H3 H 0.1046 -0.0894 0.1624 0.034 Uiso 1 1 calc R . . C4 C 0.0210(3) -0.1564(3) 0.1316(3) 0.0259(13) Uani 1 1 d . . . C5 C -0.0082(3) -0.1873(3) 0.0643(3) 0.0284(13) Uani 1 1 d . . . H5 H -0.0453 -0.2188 0.0533 0.034 Uiso 1 1 calc R . . C6 C -0.0072(3) -0.1814(4) -0.0656(3) 0.0353(16) Uani 1 1 d . . . C7 C -0.0623(4) -0.1271(4) -0.0976(4) 0.053(2) Uani 1 1 d . . . H7A H -0.0963 -0.1269 -0.0715 0.080 Uiso 1 1 calc R . . H7B H -0.0856 -0.1371 -0.1482 0.080 Uiso 1 1 calc R . . H7C H -0.0400 -0.0828 -0.0933 0.080 Uiso 1 1 calc R . . C8 C -0.0443(4) -0.2505(4) -0.0751(4) 0.055(2) Uani 1 1 d . . . H8A H -0.0109 -0.2857 -0.0523 0.082 Uiso 1 1 calc R . . H8B H -0.0644 -0.2604 -0.1263 0.082 Uiso 1 1 calc R . . H8C H -0.0812 -0.2491 -0.0526 0.082 Uiso 1 1 calc R . . C9 C 0.0417(4) -0.1837(4) -0.1116(4) 0.051(2) Uani 1 1 d . . . H9A H 0.0649 -0.1399 -0.1090 0.077 Uiso 1 1 calc R . . H9B H 0.0151 -0.1934 -0.1615 0.077 Uiso 1 1 calc R . . H9C H 0.0764 -0.2191 -0.0935 0.077 Uiso 1 1 calc R . . C10 C 0.1309(3) -0.0732(3) 0.0311(4) 0.0346(15) Uani 1 1 d . . . C11 C 0.1832(4) -0.1149(4) 0.0075(4) 0.049(2) Uani 1 1 d . . . H11A H 0.1586 -0.1468 -0.0299 0.074 Uiso 1 1 calc R . . H11B H 0.2130 -0.1398 0.0487 0.074 Uiso 1 1 calc R . . H11C H 0.2116 -0.0847 -0.0113 0.074 Uiso 1 1 calc R . . C12 C 0.1737(4) -0.0306(4) 0.0946(4) 0.0487(19) Uani 1 1 d . . . H12A H 0.2066 -0.0027 0.0795 0.073 Uiso 1 1 calc R . . H12B H 0.1992 -0.0604 0.1338 0.073 Uiso 1 1 calc R . . H12C H 0.1429 -0.0013 0.1111 0.073 Uiso 1 1 calc R . . C13 C 0.0937(4) -0.0230(4) -0.0274(4) 0.0462(19) Uani 1 1 d . . . H13A H 0.0603 0.0032 -0.0114 0.069 Uiso 1 1 calc R . . H13B H 0.0693 -0.0476 -0.0713 0.069 Uiso 1 1 calc R . . H13C H 0.1277 0.0076 -0.0370 0.069 Uiso 1 1 calc R . . C14 C -0.0099(3) -0.1551(3) 0.1928(3) 0.0288(14) Uani 1 1 d . . . C15 C 0.0470(4) -0.1597(5) 0.2654(4) 0.048(2) Uani 1 1 d . . . H15A H 0.0721 -0.2024 0.2683 0.073 Uiso 1 1 calc R . . H15B H 0.0261 -0.1576 0.3041 0.073 Uiso 1 1 calc R . . H15C H 0.0793 -0.1219 0.2702 0.073 Uiso 1 1 calc R . . C16 C -0.0481(4) -0.0887(4) 0.1899(4) 0.050(2) Uani 1 1 d . . . H16A H -0.0151 -0.0512 0.1978 0.075 Uiso 1 1 calc R . . H16B H -0.0709 -0.0883 0.2271 0.075 Uiso 1 1 calc R . . H16C H -0.0830 -0.0838 0.1427 0.075 Uiso 1 1 calc R . . C17 C -0.0612(4) -0.2124(4) 0.1874(4) 0.0480(19) Uani 1 1 d . . . H17A H -0.0991 -0.2085 0.1422 0.072 Uiso 1 1 calc R . . H17B H -0.0800 -0.2098 0.2277 0.072 Uiso 1 1 calc R . . H17C H -0.0377 -0.2558 0.1887 0.072 Uiso 1 1 calc R . . C18 C 0.1034(3) -0.3883(3) 0.1258(3) 0.0302(14) Uani 1 1 d . . . C19 C 0.1712(3) -0.3767(3) 0.1768(3) 0.0270(13) Uani 1 1 d . . . C20 C 0.2159(3) -0.3619(3) 0.1351(3) 0.0294(14) Uani 1 1 d . . . H20 H 0.2639 -0.3519 0.1544 0.035 Uiso 1 1 calc R . . C21 C 0.1790(3) -0.3642(3) 0.0620(3) 0.0266(13) Uani 1 1 d . A . C22 C 0.1110(3) -0.3796(3) 0.0569(3) 0.0275(13) Uani 1 1 d . . . H22 H 0.0744 -0.3838 0.0131 0.033 Uiso 1 1 calc R . . C23 C 0.0354(3) -0.4193(3) 0.1325(3) 0.0317(14) Uani 1 1 d . . . C24 C 0.0173(4) -0.4013(4) 0.2001(4) 0.0478(19) Uani 1 1 d . . . H24A H 0.0535 -0.4182 0.2423 0.072 Uiso 1 1 calc R . . H24B H -0.0271 -0.4220 0.1980 0.072 Uiso 1 1 calc R . . H24C H 0.0138 -0.3522 0.2035 0.072 Uiso 1 1 calc R . . C25 C -0.0270(3) -0.3955(4) 0.0696(4) 0.0443(18) Uani 1 1 d . . . H25A H -0.0697 -0.4142 0.0751 0.066 Uiso 1 1 calc R . . H25B H -0.0216 -0.4111 0.0243 0.066 Uiso 1 1 calc R . . H25C H -0.0293 -0.3461 0.0696 0.066 Uiso 1 1 calc R . . C26 C 0.0403(4) -0.4963(4) 0.1272(5) 0.0492(19) Uani 1 1 d . . . H26A H 0.0784 -0.5130 0.1678 0.074 Uiso 1 1 calc R . . H26B H 0.0489 -0.5082 0.0822 0.074 Uiso 1 1 calc R . . H26C H -0.0032 -0.5168 0.1283 0.074 Uiso 1 1 calc R . . C27 C 0.2004(4) -0.3825(3) 0.2586(3) 0.0324(14) Uani 1 1 d . . . C28 C 0.1906(5) -0.4537(4) 0.2859(4) 0.052(2) Uani 1 1 d . . . H28A H 0.1411 -0.4632 0.2750 0.078 Uiso 1 1 calc R . . H28B H 0.2131 -0.4560 0.3378 0.078 Uiso 1 1 calc R . . H28C H 0.2115 -0.4872 0.2622 0.078 Uiso 1 1 calc R . . C29 C 0.2787(4) -0.3699(4) 0.2834(4) 0.0460(19) Uani 1 1 d . . . H29A H 0.3014 -0.4035 0.2616 0.069 Uiso 1 1 calc R . . H29B H 0.2968 -0.3736 0.3357 0.069 Uiso 1 1 calc R . . H29C H 0.2881 -0.3245 0.2687 0.069 Uiso 1 1 calc R . . C30 C 0.1701(4) -0.3285(4) 0.2963(4) 0.0435(18) Uani 1 1 d . . . H30A H 0.1825 -0.2836 0.2832 0.065 Uiso 1 1 calc R . . H30B H 0.1889 -0.3344 0.3483 0.065 Uiso 1 1 calc R . . H30C H 0.1196 -0.3329 0.2814 0.065 Uiso 1 1 calc R . . C31 C 0.2114(3) -0.3636(3) 0.0016(3) 0.0311(14) Uani 1 1 d . . . C32 C 0.1577(6) -0.3733(8) -0.0702(5) 0.063(4) Uani 0.709(7) 1 d P A 1 H32A H 0.1222 -0.3382 -0.0775 0.095 Uiso 0.709(7) 1 calc PR A 1 H32B H 0.1362 -0.4178 -0.0720 0.095 Uiso 0.709(7) 1 calc PR A 1 H32C H 0.1796 -0.3701 -0.1081 0.095 Uiso 0.709(7) 1 calc PR A 1 C33 C 0.2633(7) -0.4205(6) 0.0142(6) 0.056(3) Uani 0.709(7) 1 d P A 1 H33A H 0.2853 -0.4203 -0.0237 0.084 Uiso 0.709(7) 1 calc PR A 1 H33B H 0.2396 -0.4637 0.0136 0.084 Uiso 0.709(7) 1 calc PR A 1 H33C H 0.2986 -0.4144 0.0609 0.084 Uiso 0.709(7) 1 calc PR A 1 C34 C 0.2503(7) -0.2991(7) 0.0019(7) 0.063(3) Uani 0.709(7) 1 d P A 1 H34A H 0.2679 -0.2986 -0.0392 0.095 Uiso 0.709(7) 1 calc PR A 1 H34B H 0.2891 -0.2961 0.0464 0.095 Uiso 0.709(7) 1 calc PR A 1 H34C H 0.2192 -0.2606 -0.0012 0.095 Uiso 0.709(7) 1 calc PR A 1 C32A C 0.1825(15) -0.3028(18) -0.0485(13) 0.063(4) Uani 0.291(7) 1 d P A 2 H32D H 0.1816 -0.2627 -0.0196 0.095 Uiso 0.291(7) 1 calc PR A 2 H32E H 0.1354 -0.3131 -0.0791 0.095 Uiso 0.291(7) 1 calc PR A 2 H32F H 0.2121 -0.2943 -0.0786 0.095 Uiso 0.291(7) 1 calc PR A 2 C33A C 0.1893(17) -0.4255(15) -0.0462(15) 0.056(3) Uani 0.291(7) 1 d P A 2 H33D H 0.1386 -0.4271 -0.0650 0.084 Uiso 0.291(7) 1 calc PR A 2 H33E H 0.2064 -0.4663 -0.0181 0.084 Uiso 0.291(7) 1 calc PR A 2 H33F H 0.2085 -0.4228 -0.0861 0.084 Uiso 0.291(7) 1 calc PR A 2 C34A C 0.2892(17) -0.3598(17) 0.0279(16) 0.063(3) Uani 0.291(7) 1 d P A 2 H34D H 0.3068 -0.3586 -0.0132 0.095 Uiso 0.291(7) 1 calc PR A 2 H34E H 0.3078 -0.3994 0.0574 0.095 Uiso 0.291(7) 1 calc PR A 2 H34F H 0.3036 -0.3188 0.0566 0.095 Uiso 0.291(7) 1 calc PR A 2 C35 C 0.2982(4) -0.1925(3) 0.1831(4) 0.0360(15) Uani 1 1 d . . . H35 H 0.2979 -0.2196 0.1430 0.043 Uiso 1 1 calc R . . C36 C 0.3580(4) -0.1582(4) 0.2177(4) 0.0477(19) Uani 1 1 d . . . H36 H 0.3974 -0.1607 0.2015 0.057 Uiso 1 1 calc R . . C37 C 0.3589(4) -0.1202(5) 0.2766(5) 0.059(2) Uani 1 1 d . . . H37 H 0.3988 -0.0950 0.3019 0.071 Uiso 1 1 calc R . . C38 C 0.3008(4) -0.1194(4) 0.2979(4) 0.054(2) Uani 1 1 d . . . H38 H 0.3006 -0.0946 0.3392 0.065 Uiso 1 1 calc R . . C39 C 0.2430(4) -0.1543(4) 0.2597(4) 0.0381(16) Uani 1 1 d . . . H39 H 0.2031 -0.1528 0.2751 0.046 Uiso 1 1 calc R . . Sm2 Sm 0.614553(16) -0.229677(16) 0.141530(16) 0.02364(8) Uani 1 1 d . . . N2 N 0.7075(3) -0.1932(3) 0.2723(3) 0.0349(13) Uani 1 1 d . . . C40 C 0.4760(3) -0.1728(3) 0.0977(3) 0.0211(12) Uani 1 1 d . . . C41 C 0.5135(3) -0.1388(3) 0.1637(3) 0.0252(13) Uani 1 1 d . . . C42 C 0.5263(3) -0.1881(3) 0.2189(3) 0.0240(12) Uani 1 1 d . . . H42 H 0.5508 -0.1798 0.2679 0.029 Uiso 1 1 calc R . . C43 C 0.4984(3) -0.2503(3) 0.1917(3) 0.0241(12) Uani 1 1 d . . . C44 C 0.4686(3) -0.2408(3) 0.1175(3) 0.0225(12) Uani 1 1 d . . . H44 H 0.4464 -0.2753 0.0848 0.027 Uiso 1 1 calc R . . C45 C 0.4357(3) -0.1487(3) 0.0220(3) 0.0292(14) Uani 1 1 d . . . C46 C 0.4732(4) -0.0965(4) -0.0101(4) 0.0441(18) Uani 1 1 d . . . H46A H 0.4832 -0.0563 0.0204 0.066 Uiso 1 1 calc R . . H46B H 0.4437 -0.0840 -0.0583 0.066 Uiso 1 1 calc R . . H46C H 0.5166 -0.1158 -0.0131 0.066 Uiso 1 1 calc R . . C47 C 0.3654(3) -0.1197(4) 0.0215(3) 0.0382(16) Uani 1 1 d . . . H47A H 0.3394 -0.1543 0.0380 0.057 Uiso 1 1 calc R . . H47B H 0.3392 -0.1059 -0.0273 0.057 Uiso 1 1 calc R . . H47C H 0.3729 -0.0806 0.0535 0.057 Uiso 1 1 calc R . . C48 C 0.4196(4) -0.2085(4) -0.0313(3) 0.0407(17) Uani 1 1 d . . . H48A H 0.4629 -0.2304 -0.0309 0.061 Uiso 1 1 calc R . . H48B H 0.3956 -0.1918 -0.0796 0.061 Uiso 1 1 calc R . . H48C H 0.3900 -0.2411 -0.0171 0.061 Uiso 1 1 calc R . . C49 C 0.5387(3) -0.0663(3) 0.1796(3) 0.0296(14) Uani 1 1 d . . . C50 C 0.5983(4) -0.0508(4) 0.1491(4) 0.0441(18) Uani 1 1 d . . . H50A H 0.6379 -0.0800 0.1722 0.066 Uiso 1 1 calc R . . H50B H 0.6121 -0.0034 0.1583 0.066 Uiso 1 1 calc R . . H50C H 0.5829 -0.0591 0.0973 0.066 Uiso 1 1 calc R . . C51 C 0.5690(4) -0.0544(4) 0.2610(4) 0.0439(18) Uani 1 1 d . . . H51A H 0.5322 -0.0590 0.2833 0.066 Uiso 1 1 calc R . . H51B H 0.5886 -0.0088 0.2698 0.066 Uiso 1 1 calc R . . H51C H 0.6054 -0.0877 0.2817 0.066 Uiso 1 1 calc R . . C52 C 0.4806(4) -0.0140(3) 0.1521(4) 0.0453(18) Uani 1 1 d . . . H52A H 0.4617 -0.0170 0.0998 0.068 Uiso 1 1 calc R . . H52B H 0.4992 0.0314 0.1657 0.068 Uiso 1 1 calc R . . H52C H 0.4438 -0.0230 0.1734 0.068 Uiso 1 1 calc R . . C53 C 0.4994(3) -0.3148(3) 0.2338(3) 0.0271(13) Uani 1 1 d . . . C54 C 0.4405(4) -0.3607(4) 0.1927(4) 0.049(2) Uani 1 1 d . . . H54A H 0.3964 -0.3367 0.1830 0.074 Uiso 1 1 calc R . . H54B H 0.4398 -0.4011 0.2214 0.074 Uiso 1 1 calc R . . H54C H 0.4473 -0.3740 0.1473 0.074 Uiso 1 1 calc R . . C55 C 0.5685(4) -0.3515(3) 0.2463(4) 0.0393(17) Uani 1 1 d . . . H55A H 0.5739 -0.3641 0.2001 0.059 Uiso 1 1 calc R . . H55B H 0.5693 -0.3922 0.2749 0.059 Uiso 1 1 calc R . . H55C H 0.6065 -0.3216 0.2720 0.059 Uiso 1 1 calc R . . C56 C 0.4898(4) -0.2981(4) 0.3067(4) 0.0430(18) Uani 1 1 d . . . H56A H 0.5278 -0.2692 0.3343 0.064 Uiso 1 1 calc R . . H56B H 0.4897 -0.3400 0.3332 0.064 Uiso 1 1 calc R . . H56C H 0.4457 -0.2745 0.2991 0.064 Uiso 1 1 calc R . . C57 C 0.6414(3) -0.3216(3) 0.0387(3) 0.0263(13) Uani 1 1 d . . . C58 C 0.7050(3) -0.3210(3) 0.0987(3) 0.0300(14) Uani 1 1 d . . . C59 C 0.7332(3) -0.2553(3) 0.0983(3) 0.0298(13) Uani 1 1 d . . . H59 H 0.7748 -0.2400 0.1323 0.036 Uiso 1 1 calc R . . C60 C 0.6921(3) -0.2156(3) 0.0416(3) 0.0282(13) Uani 1 1 d . . . C61 C 0.6352(3) -0.2572(3) 0.0064(3) 0.0283(13) Uani 1 1 d . . . H61 H 0.5976 -0.2437 -0.0338 0.034 Uiso 1 1 calc R . . C62 C 0.5918(4) -0.3795(3) 0.0043(3) 0.0341(15) Uani 1 1 d . . . C63 C 0.5472(4) -0.4037(4) 0.0497(4) 0.0479(19) Uani 1 1 d . . . H63A H 0.5130 -0.4364 0.0222 0.072 Uiso 1 1 calc R . . H63B H 0.5233 -0.3650 0.0625 0.072 Uiso 1 1 calc R . . H63C H 0.5768 -0.4252 0.0935 0.072 Uiso 1 1 calc R . . C64 C 0.5392(4) -0.3561(4) -0.0678(4) 0.0484(19) Uani 1 1 d . . . H64A H 0.5643 -0.3388 -0.0994 0.073 Uiso 1 1 calc R . . H64B H 0.5097 -0.3204 -0.0585 0.073 Uiso 1 1 calc R . . H64C H 0.5104 -0.3945 -0.0909 0.073 Uiso 1 1 calc R . . C65 C 0.6288(4) -0.4386(4) -0.0182(4) 0.053(2) Uani 1 1 d . . . H65A H 0.6507 -0.4230 -0.0533 0.079 Uiso 1 1 calc R . . H65B H 0.5952 -0.4741 -0.0396 0.079 Uiso 1 1 calc R . . H65C H 0.6643 -0.4566 0.0240 0.079 Uiso 1 1 calc R . . C66 C 0.7479(4) -0.3739(4) 0.1504(4) 0.0390(16) Uani 1 1 d . . . C67 C 0.7073(4) -0.4303(4) 0.1721(5) 0.059(2) Uani 1 1 d . . . H67A H 0.7395 -0.4644 0.1997 0.089 Uiso 1 1 calc R . . H67B H 0.6757 -0.4511 0.1289 0.089 Uiso 1 1 calc R . . H67C H 0.6806 -0.4115 0.2014 0.089 Uiso 1 1 calc R . . C68 C 0.7976(5) -0.4064(5) 0.1147(5) 0.077(3) Uani 1 1 d . . . H68A H 0.8298 -0.3722 0.1078 0.116 Uiso 1 1 calc R . . H68B H 0.7709 -0.4252 0.0681 0.116 Uiso 1 1 calc R . . H68C H 0.8237 -0.4426 0.1454 0.116 Uiso 1 1 calc R . . C69 C 0.7912(6) -0.3420(5) 0.2197(5) 0.091(4) Uani 1 1 d . . . H69A H 0.8236 -0.3097 0.2097 0.136 Uiso 1 1 calc R . . H69B H 0.8171 -0.3771 0.2521 0.136 Uiso 1 1 calc R . . H69C H 0.7609 -0.3184 0.2421 0.136 Uiso 1 1 calc R . . C70 C 0.7142(3) -0.1486(3) 0.0158(3) 0.0311(14) Uani 1 1 d . . . C71 C 0.7706(4) -0.1635(4) -0.0189(4) 0.048(2) Uani 1 1 d . . . H71A H 0.8107 -0.1836 0.0167 0.073 Uiso 1 1 calc R . . H71B H 0.7844 -0.1214 -0.0368 0.073 Uiso 1 1 calc R . . H71C H 0.7526 -0.1950 -0.0589 0.073 Uiso 1 1 calc R . . C72 C 0.7458(4) -0.1005(4) 0.0781(4) 0.0462(19) Uani 1 1 d . . . H72A H 0.7103 -0.0867 0.0995 0.069 Uiso 1 1 calc R . . H72B H 0.7640 -0.0606 0.0605 0.069 Uiso 1 1 calc R . . H72C H 0.7836 -0.1234 0.1143 0.069 Uiso 1 1 calc R . . C73 C 0.6542(4) -0.1129(4) -0.0389(4) 0.053(2) Uani 1 1 d . . . H73A H 0.6333 -0.1434 -0.0792 0.080 Uiso 1 1 calc R . . H73B H 0.6713 -0.0723 -0.0565 0.080 Uiso 1 1 calc R . . H73C H 0.6193 -0.1001 -0.0163 0.080 Uiso 1 1 calc R . . C74 C 0.7632(4) -0.1584(4) 0.2702(4) 0.0459(19) Uani 1 1 d . . . H74 H 0.7715 -0.1538 0.2254 0.055 Uiso 1 1 calc R . . C75 C 0.8092(4) -0.1290(5) 0.3296(4) 0.059(2) Uani 1 1 d . . . H75 H 0.8484 -0.1051 0.3258 0.071 Uiso 1 1 calc R . . C76 C 0.7971(4) -0.1350(4) 0.3947(4) 0.053(2) Uani 1 1 d . . . H76 H 0.8272 -0.1141 0.4363 0.063 Uiso 1 1 calc R . . C77 C 0.7415(4) -0.1711(3) 0.3985(3) 0.0380(16) Uani 1 1 d . . . H77 H 0.7326 -0.1769 0.4429 0.046 Uiso 1 1 calc R . . C78 C 0.6989(4) -0.1989(4) 0.3368(3) 0.0372(16) Uani 1 1 d . . . H78 H 0.6602 -0.2241 0.3400 0.045 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 0.02458(15) 0.02478(17) 0.02565(16) 0.00045(12) 0.00654(11) 0.00206(12) N1 0.027(3) 0.034(3) 0.034(3) 0.004(2) 0.009(2) -0.002(2) C1 0.030(3) 0.034(4) 0.024(3) 0.001(3) 0.008(2) 0.008(3) C2 0.022(3) 0.033(4) 0.032(3) 0.006(3) 0.009(2) 0.008(3) C3 0.033(3) 0.022(3) 0.027(3) 0.000(2) 0.007(3) 0.007(3) C4 0.031(3) 0.027(3) 0.020(3) 0.004(2) 0.007(2) 0.007(3) C5 0.026(3) 0.024(3) 0.035(3) 0.000(3) 0.010(3) -0.002(2) C6 0.032(4) 0.051(5) 0.022(3) 0.005(3) 0.007(3) 0.004(3) C7 0.050(5) 0.066(6) 0.036(4) 0.015(4) 0.003(3) 0.009(4) C8 0.069(5) 0.061(6) 0.031(4) -0.008(4) 0.009(3) -0.012(4) C9 0.061(5) 0.071(6) 0.028(4) -0.009(4) 0.024(3) 0.003(4) C10 0.031(4) 0.034(4) 0.040(4) 0.015(3) 0.013(3) 0.011(3) C11 0.037(4) 0.069(6) 0.047(4) 0.011(4) 0.020(3) 0.013(4) C12 0.045(4) 0.047(5) 0.052(5) 0.011(4) 0.012(4) -0.010(4) C13 0.047(4) 0.041(5) 0.053(5) 0.026(4) 0.018(4) 0.006(3) C14 0.024(3) 0.038(4) 0.028(3) 0.004(3) 0.013(2) 0.006(3) C15 0.039(4) 0.077(6) 0.029(4) 0.002(4) 0.011(3) -0.004(4) C16 0.063(5) 0.044(5) 0.053(5) 0.007(4) 0.033(4) 0.017(4) C17 0.050(5) 0.055(5) 0.050(4) 0.000(4) 0.031(4) -0.004(4) C18 0.032(3) 0.027(4) 0.029(3) 0.001(3) 0.007(3) 0.004(3) C19 0.034(3) 0.024(3) 0.025(3) 0.001(2) 0.012(3) 0.003(3) C20 0.026(3) 0.032(4) 0.027(3) 0.000(3) 0.003(2) 0.008(3) C21 0.032(3) 0.027(3) 0.023(3) 0.000(2) 0.011(2) 0.006(3) C22 0.026(3) 0.033(4) 0.021(3) -0.001(2) 0.004(2) 0.004(3) C23 0.030(3) 0.026(4) 0.039(4) 0.000(3) 0.011(3) -0.005(3) C24 0.045(4) 0.057(5) 0.047(4) 0.008(4) 0.023(4) 0.000(4) C25 0.027(4) 0.054(5) 0.049(4) 0.014(4) 0.007(3) -0.002(3) C26 0.047(5) 0.027(4) 0.075(6) 0.000(4) 0.020(4) 0.002(3) C27 0.043(4) 0.033(4) 0.020(3) -0.001(3) 0.009(3) 0.001(3) C28 0.072(6) 0.041(5) 0.037(4) 0.012(3) 0.007(4) -0.002(4) C29 0.041(4) 0.060(5) 0.031(4) 0.007(3) 0.003(3) -0.007(4) C30 0.061(5) 0.046(5) 0.031(4) 0.001(3) 0.025(3) 0.001(4) C31 0.034(4) 0.032(4) 0.028(3) -0.005(3) 0.011(3) 0.003(3) C32 0.049(7) 0.122(12) 0.019(5) -0.011(5) 0.012(4) 0.010(7) C33 0.080(8) 0.053(7) 0.046(6) -0.005(5) 0.037(5) 0.025(6) C34 0.090(10) 0.061(8) 0.059(7) -0.021(6) 0.052(7) -0.017(7) C32A 0.049(7) 0.122(12) 0.019(5) -0.011(5) 0.012(4) 0.010(7) C33A 0.080(8) 0.053(7) 0.046(6) -0.005(5) 0.037(5) 0.025(6) C34A 0.090(10) 0.061(8) 0.059(7) -0.021(6) 0.052(7) -0.017(7) C35 0.040(4) 0.033(4) 0.037(4) 0.006(3) 0.015(3) 0.004(3) C36 0.031(4) 0.054(5) 0.060(5) 0.010(4) 0.017(3) 0.001(3) C37 0.042(5) 0.060(6) 0.067(6) 0.000(4) 0.004(4) -0.021(4) C38 0.065(6) 0.058(6) 0.037(4) -0.013(4) 0.011(4) -0.011(4) C39 0.033(4) 0.043(4) 0.040(4) -0.005(3) 0.015(3) -0.006(3) Sm2 0.02398(15) 0.02487(17) 0.02194(15) -0.00010(12) 0.00693(11) -0.00028(12) N2 0.035(3) 0.036(3) 0.029(3) -0.001(2) 0.003(2) 0.002(3) C40 0.022(3) 0.021(3) 0.022(3) 0.004(2) 0.009(2) 0.001(2) C41 0.027(3) 0.023(3) 0.029(3) 0.001(2) 0.014(2) 0.008(2) C42 0.027(3) 0.026(3) 0.018(3) 0.005(2) 0.006(2) -0.001(2) C43 0.024(3) 0.026(3) 0.022(3) 0.003(2) 0.007(2) -0.001(2) C44 0.021(3) 0.023(3) 0.024(3) 0.005(2) 0.008(2) 0.001(2) C45 0.027(3) 0.029(4) 0.032(3) 0.011(3) 0.010(3) 0.010(3) C46 0.048(4) 0.056(5) 0.030(4) 0.020(3) 0.014(3) 0.000(4) C47 0.029(4) 0.049(5) 0.034(4) 0.007(3) 0.006(3) 0.012(3) C48 0.054(4) 0.040(4) 0.022(3) 0.001(3) 0.004(3) 0.006(3) C49 0.035(4) 0.024(3) 0.029(3) 0.004(2) 0.010(3) 0.002(3) C50 0.042(4) 0.035(4) 0.053(5) 0.011(3) 0.012(3) -0.006(3) C51 0.062(5) 0.027(4) 0.038(4) -0.005(3) 0.009(3) -0.002(3) C52 0.060(5) 0.021(4) 0.052(5) 0.000(3) 0.012(4) 0.003(3) C53 0.038(4) 0.023(3) 0.022(3) 0.003(2) 0.012(3) -0.001(3) C54 0.054(5) 0.038(5) 0.043(4) 0.017(3) -0.002(3) -0.017(4) C55 0.053(5) 0.025(4) 0.041(4) 0.009(3) 0.016(3) 0.008(3) C56 0.063(5) 0.034(4) 0.040(4) 0.016(3) 0.028(3) 0.009(4) C57 0.025(3) 0.024(3) 0.032(3) -0.008(2) 0.012(2) -0.002(2) C58 0.025(3) 0.031(4) 0.032(3) -0.002(3) 0.007(3) 0.002(3) C59 0.024(3) 0.031(4) 0.035(3) -0.004(3) 0.011(2) 0.001(3) C60 0.027(3) 0.034(4) 0.027(3) 0.001(3) 0.014(2) -0.002(3) C61 0.027(3) 0.034(4) 0.023(3) -0.001(2) 0.007(2) 0.001(3) C62 0.042(4) 0.024(4) 0.037(4) -0.010(3) 0.013(3) -0.009(3) C63 0.052(5) 0.037(5) 0.060(5) -0.017(4) 0.026(4) -0.017(4) C64 0.055(5) 0.033(4) 0.047(4) -0.006(3) 0.002(4) -0.007(4) C65 0.050(5) 0.046(5) 0.063(5) -0.028(4) 0.019(4) -0.004(4) C66 0.036(4) 0.027(4) 0.050(4) 0.003(3) 0.007(3) 0.005(3) C67 0.061(6) 0.043(5) 0.063(5) 0.023(4) 0.004(4) 0.014(4) C68 0.061(6) 0.079(7) 0.095(8) 0.025(6) 0.030(5) 0.044(5) C69 0.103(8) 0.048(6) 0.069(6) 0.011(5) -0.047(6) -0.003(5) C70 0.036(4) 0.035(4) 0.025(3) 0.000(3) 0.015(3) -0.006(3) C71 0.051(5) 0.046(5) 0.063(5) -0.006(4) 0.040(4) -0.016(4) C72 0.062(5) 0.037(4) 0.047(4) 0.001(3) 0.027(4) -0.008(4) C73 0.052(5) 0.046(5) 0.058(5) 0.023(4) 0.012(4) -0.009(4) C74 0.043(4) 0.060(5) 0.032(4) 0.007(3) 0.008(3) -0.012(4) C75 0.051(5) 0.068(6) 0.054(5) 0.000(4) 0.010(4) -0.032(4) C76 0.059(5) 0.052(5) 0.037(4) -0.008(3) -0.001(4) -0.022(4) C77 0.050(4) 0.033(4) 0.026(3) -0.003(3) 0.005(3) 0.002(3) C78 0.036(4) 0.038(4) 0.034(4) 0.009(3) 0.006(3) -0.004(3) _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 N1 2.689(5) . ? Sm1 C22 2.833(6) . ? Sm1 C3 2.837(6) . ? Sm1 C5 2.842(6) . ? Sm1 C18 2.846(6) . ? Sm1 C1 2.852(6) . ? Sm1 C2 2.865(6) . ? Sm1 C19 2.867(6) . ? Sm1 C20 2.872(6) . ? Sm1 C4 2.878(6) . ? Sm1 C21 2.885(6) . ? N1 C35 1.329(8) . ? N1 C39 1.330(8) . ? C1 C5 1.426(8) . ? C1 C2 1.447(9) . ? C1 C6 1.549(8) . ? C2 C3 1.423(8) . ? C2 C10 1.543(9) . ? C3 C4 1.403(9) . ? C3 H3 0.9500 . ? C4 C5 1.410(8) . ? C4 C14 1.519(8) . ? C5 H5 0.9500 . ? C6 C9 1.537(9) . ? C6 C7 1.538(10) . ? C6 C8 1.546(10) . ? C7 H7A 0.9800 . ? C7 H7B 0.9800 . ? C7 H7C 0.9800 . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C10 C11 1.526(9) . ? C10 C13 1.530(9) . ? C10 C12 1.534(10) . ? C11 H11A 0.9800 . ? C11 H11B 0.9800 . ? C11 H11C 0.9800 . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? C13 H13A 0.9800 . ? C13 H13B 0.9800 . ? C13 H13C 0.9800 . ? C14 C16 1.520(9) . ? C14 C17 1.524(9) . ? C14 C15 1.534(9) . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 0.9800 . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C18 C22 1.419(8) . ? C18 C19 1.449(8) . ? C18 C23 1.554(9) . ? C19 C20 1.430(8) . ? C19 C27 1.533(8) . ? C20 C21 1.399(8) . ? C20 H20 0.9500 . ? C21 C22 1.389(8) . ? C21 C31 1.522(8) . ? C22 H22 0.9500 . ? C23 C24 1.526(9) . ? C23 C26 1.534(9) . ? C23 C25 1.543(9) . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C24 H24C 0.9800 . ? C25 H25A 0.9800 . ? C25 H25B 0.9800 . ? C25 H25C 0.9800 . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? C27 C30 1.534(9) . ? C27 C29 1.535(9) . ? C27 C28 1.543(9) . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? C29 H29A 0.9800 . ? C29 H29B 0.9800 . ? C29 H29C 0.9800 . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C30 H30C 0.9800 . ? C31 C34 1.501(13) . ? C31 C32 1.504(12) . ? C31 C34A 1.51(3) . ? C31 C33 1.511(12) . ? C31 C33A 1.52(3) . ? C31 C32A 1.55(3) . ? C32 H32A 0.9800 . ? C32 H32B 0.9800 . ? C32 H32C 0.9800 . ? C33 H33A 0.9800 . ? C33 H33B 0.9800 . ? C33 H33C 0.9800 . ? C34 H34A 0.9800 . ? C34 H34B 0.9800 . ? C34 H34C 0.9800 . ? C32A H32D 0.9800 . ? C32A H32E 0.9800 . ? C32A H32F 0.9800 . ? C33A H33D 0.9800 . ? C33A H33E 0.9800 . ? C33A H33F 0.9800 . ? C34A H34D 0.9800 . ? C34A H34E 0.9800 . ? C34A H34F 0.9800 . ? C35 C36 1.374(10) . ? C35 H35 0.9500 . ? C36 C37 1.375(11) . ? C36 H36 0.9500 . ? C37 C38 1.369(11) . ? C37 H37 0.9500 . ? C38 C39 1.368(10) . ? C38 H38 0.9500 . ? C39 H39 0.9500 . ? Sm2 N2 2.768(5) . ? Sm2 C42 2.809(6) . ? Sm2 C59 2.840(6) . ? Sm2 C43 2.856(6) . ? Sm2 C61 2.863(6) . ? Sm2 C44 2.865(5) . ? Sm2 C41 2.865(6) . ? Sm2 C58 2.884(6) . ? Sm2 C60 2.886(6) . ? Sm2 C57 2.892(6) . ? Sm2 C40 2.905(5) . ? N2 C78 1.335(8) . ? N2 C74 1.337(9) . ? C40 C44 1.423(8) . ? C40 C41 1.450(8) . ? C40 C45 1.532(8) . ? C41 C42 1.421(8) . ? C41 C49 1.524(9) . ? C42 C43 1.392(8) . ? C42 H42 0.9500 . ? C43 C44 1.405(7) . ? C43 C53 1.518(8) . ? C44 H44 0.9500 . ? C45 C46 1.532(9) . ? C45 C47 1.537(8) . ? C45 C48 1.545(9) . ? C46 H46A 0.9800 . ? C46 H46B 0.9800 . ? C46 H46C 0.9800 . ? C47 H47A 0.9800 . ? C47 H47B 0.9800 . ? C47 H47C 0.9800 . ? C48 H48A 0.9800 . ? C48 H48B 0.9800 . ? C48 H48C 0.9800 . ? C49 C52 1.538(9) . ? C49 C50 1.540(9) . ? C49 C51 1.542(9) . ? C50 H50A 0.9800 . ? C50 H50B 0.9800 . ? C50 H50C 0.9800 . ? C51 H51A 0.9800 . ? C51 H51B 0.9800 . ? C51 H51C 0.9800 . ? C52 H52A 0.9800 . ? C52 H52B 0.9800 . ? C52 H52C 0.9800 . ? C53 C54 1.520(9) . ? C53 C55 1.533(9) . ? C53 C56 1.539(8) . ? C54 H54A 0.9800 . ? C54 H54B 0.9800 . ? C54 H54C 0.9800 . ? C55 H55A 0.9800 . ? C55 H55B 0.9800 . ? C55 H55C 0.9800 . ? C56 H56A 0.9800 . ? C56 H56B 0.9800 . ? C56 H56C 0.9800 . ? C57 C61 1.413(9) . ? C57 C58 1.453(8) . ? C57 C62 1.538(8) . ? C58 C59 1.424(9) . ? C58 C66 1.530(9) . ? C59 C60 1.406(8) . ? C59 H59 0.9500 . ? C60 C61 1.414(8) . ? C60 C70 1.536(9) . ? C61 H61 0.9500 . ? C62 C65 1.530(9) . ? C62 C63 1.531(9) . ? C62 C64 1.556(9) . ? C63 H63A 0.9800 . ? C63 H63B 0.9800 . ? C63 H63C 0.9800 . ? C64 H64A 0.9800 . ? C64 H64B 0.9800 . ? C64 H64C 0.9800 . ? C65 H65A 0.9800 . ? C65 H65B 0.9800 . ? C65 H65C 0.9800 . ? C66 C69 1.509(10) . ? C66 C67 1.526(10) . ? C66 C68 1.539(11) . ? C67 H67A 0.9800 . ? C67 H67B 0.9800 . ? C67 H67C 0.9800 . ? C68 H68A 0.9800 . ? C68 H68B 0.9800 . ? C68 H68C 0.9800 . ? C69 H69A 0.9800 . ? C69 H69B 0.9800 . ? C69 H69C 0.9800 . ? C70 C73 1.525(10) . ? C70 C72 1.526(9) . ? C70 C71 1.533(9) . ? C71 H71A 0.9800 . ? C71 H71B 0.9800 . ? C71 H71C 0.9800 . ? C72 H72A 0.9800 . ? C72 H72B 0.9800 . ? C72 H72C 0.9800 . ? C73 H73A 0.9800 . ? C73 H73B 0.9800 . ? C73 H73C 0.9800 . ? C74 C75 1.376(10) . ? C74 H74 0.9500 . ? C75 C76 1.379(11) . ? C75 H75 0.9500 . ? C76 C77 1.359(10) . ? C76 H76 0.9500 . ? C77 C78 1.368(9) . ? C77 H77 0.9500 . ? C78 H78 0.9500 . ? 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 N1 Sm1 C22 127.07(17) . . ? N1 Sm1 C3 80.33(17) . . ? C22 Sm1 C3 152.36(17) . . ? N1 Sm1 C5 126.65(17) . . ? C22 Sm1 C5 106.28(17) . . ? C3 Sm1 C5 46.58(18) . . ? N1 Sm1 C18 119.27(17) . . ? C22 Sm1 C18 28.94(17) . . ? C3 Sm1 C18 146.15(19) . . ? C5 Sm1 C18 106.41(18) . . ? N1 Sm1 C1 119.25(18) . . ? C22 Sm1 C1 107.11(17) . . ? C3 Sm1 C1 47.51(17) . . ? C5 Sm1 C1 29.00(17) . . ? C18 Sm1 C1 121.47(18) . . ? N1 Sm1 C2 89.94(17) . . ? C22 Sm1 C2 132.99(17) . . ? C3 Sm1 C2 28.90(17) . . ? C5 Sm1 C2 47.61(17) . . ? C18 Sm1 C2 150.72(18) . . ? C1 Sm1 C2 29.32(18) . . ? N1 Sm1 C19 89.94(17) . . ? C22 Sm1 C19 47.38(17) . . ? C3 Sm1 C19 150.61(16) . . ? C5 Sm1 C19 132.21(18) . . ? C18 Sm1 C19 29.37(17) . . ? C1 Sm1 C19 150.81(18) . . ? C2 Sm1 C19 179.51(18) . . ? N1 Sm1 C20 81.13(17) . . ? C22 Sm1 C20 46.11(17) . . ? C3 Sm1 C20 161.46(18) . . ? C5 Sm1 C20 151.76(18) . . ? C18 Sm1 C20 47.40(19) . . ? C1 Sm1 C20 146.79(17) . . ? C2 Sm1 C20 151.57(18) . . ? C19 Sm1 C20 28.84(17) . . ? N1 Sm1 C4 101.12(17) . . ? C22 Sm1 C4 129.66(17) . . ? C3 Sm1 C4 28.42(17) . . ? C5 Sm1 C4 28.53(16) . . ? C18 Sm1 C4 117.86(18) . . ? C1 Sm1 C4 47.94(16) . . ? C2 Sm1 C4 47.89(17) . . ? C19 Sm1 C4 131.68(17) . . ? C20 Sm1 C4 160.40(17) . . ? N1 Sm1 C21 102.17(17) . . ? C22 Sm1 C21 28.09(17) . . ? C3 Sm1 C21 161.68(17) . . ? C5 Sm1 C21 129.64(17) . . ? C18 Sm1 C21 47.65(18) . . ? C1 Sm1 C21 118.77(17) . . ? C2 Sm1 C21 132.90(17) . . ? C19 Sm1 C21 47.59(16) . . ? C20 Sm1 C21 28.13(16) . . ? C4 Sm1 C21 156.69(17) . . ? C35 N1 C39 117.0(6) . . ? C35 N1 Sm1 118.7(4) . . ? C39 N1 Sm1 124.0(4) . . ? C5 C1 C2 106.6(5) . . ? C5 C1 C6 118.5(6) . . ? C2 C1 C6 133.5(6) . . ? C5 C1 Sm1 75.1(3) . . ? C2 C1 Sm1 75.8(3) . . ? C6 C1 Sm1 124.6(4) . . ? C3 C2 C1 106.0(5) . . ? C3 C2 C10 121.0(6) . . ? C1 C2 C10 133.0(6) . . ? C3 C2 Sm1 74.5(3) . . ? C1 C2 Sm1 74.9(4) . . ? C10 C2 Sm1 117.9(4) . . ? C4 C3 C2 111.1(5) . . ? C4 C3 Sm1 77.4(4) . . ? C2 C3 Sm1 76.6(3) . . ? C4 C3 H3 124.5 . . ? C2 C3 H3 124.5 . . ? Sm1 C3 H3 113.4 . . ? C3 C4 C5 105.9(5) . . ? C3 C4 C14 126.4(5) . . ? C5 C4 C14 126.3(6) . . ? C3 C4 Sm1 74.2(3) . . ? C5 C4 Sm1 74.3(3) . . ? C14 C4 Sm1 127.1(4) . . ? C4 C5 C1 110.4(5) . . ? C4 C5 Sm1 77.1(3) . . ? C1 C5 Sm1 75.9(3) . . ? C4 C5 H5 124.8 . . ? C1 C5 H5 124.8 . . ? Sm1 C5 H5 114.1 . . ? C9 C6 C7 107.7(6) . . ? C9 C6 C8 106.5(6) . . ? C7 C6 C8 107.7(6) . . ? C9 C6 C1 116.7(6) . . ? C7 C6 C1 107.3(6) . . ? C8 C6 C1 110.6(5) . . ? C6 C7 H7A 109.5 . . ? C6 C7 H7B 109.5 . . ? H7A C7 H7B 109.5 . . ? C6 C7 H7C 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? C6 C8 H8A 109.5 . . ? C6 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? C6 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C6 C9 H9A 109.5 . . ? C6 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? C6 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C11 C10 C13 110.7(6) . . ? C11 C10 C12 105.7(6) . . ? C13 C10 C12 105.9(6) . . ? C11 C10 C2 112.4(6) . . ? C13 C10 C2 111.4(5) . . ? C12 C10 C2 110.4(5) . . ? C10 C11 H11A 109.5 . . ? C10 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? C10 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? C10 C12 H12A 109.5 . . ? C10 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? C10 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C10 C13 H13A 109.5 . . ? C10 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? C10 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? C4 C14 C16 108.5(5) . . ? C4 C14 C17 112.0(5) . . ? C16 C14 C17 108.1(6) . . ? C4 C14 C15 110.8(5) . . ? C16 C14 C15 108.4(6) . . ? C17 C14 C15 108.9(6) . . ? C14 C15 H15A 109.5 . . ? C14 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? C14 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C14 C16 H16A 109.5 . . ? C14 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C14 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C14 C17 H17A 109.5 . . ? C14 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? C14 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C22 C18 C19 106.0(5) . . ? C22 C18 C23 119.4(5) . . ? C19 C18 C23 133.3(5) . . ? C22 C18 Sm1 75.0(4) . . ? C19 C18 Sm1 76.1(4) . . ? C23 C18 Sm1 123.9(4) . . ? C20 C19 C18 106.0(5) . . ? C20 C19 C27 120.4(5) . . ? C18 C19 C27 133.4(6) . . ? C20 C19 Sm1 75.8(3) . . ? C18 C19 Sm1 74.5(3) . . ? C27 C19 Sm1 118.8(4) . . ? C21 C20 C19 110.3(6) . . ? C21 C20 Sm1 76.4(3) . . ? C19 C20 Sm1 75.4(3) . . ? C21 C20 H20 124.9 . . ? C19 C20 H20 124.9 . . ? Sm1 C20 H20 115.2 . . ? C22 C21 C20 106.6(5) . . ? C22 C21 C31 127.4(5) . . ? C20 C21 C31 125.0(6) . . ? C22 C21 Sm1 73.8(3) . . ? C20 C21 Sm1 75.4(3) . . ? C31 C21 Sm1 125.1(4) . . ? C21 C22 C18 111.1(5) . . ? C21 C22 Sm1 78.1(4) . . ? C18 C22 Sm1 76.0(4) . . ? C21 C22 H22 124.4 . . ? C18 C22 H22 124.4 . . ? Sm1 C22 H22 113.3 . . ? C24 C23 C26 109.2(6) . . ? C24 C23 C25 105.3(6) . . ? C26 C23 C25 107.7(6) . . ? C24 C23 C18 116.2(6) . . ? C26 C23 C18 108.0(6) . . ? C25 C23 C18 110.1(5) . . ? C23 C24 H24A 109.5 . . ? C23 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? C23 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C23 C25 H25A 109.5 . . ? C23 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? C23 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? C23 C26 H26A 109.5 . . ? C23 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C23 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C19 C27 C30 111.7(5) . . ? C19 C27 C29 110.2(5) . . ? C30 C27 C29 105.4(6) . . ? C19 C27 C28 112.4(5) . . ? C30 C27 C28 110.9(6) . . ? C29 C27 C28 105.7(6) . . ? C27 C28 H28A 109.5 . . ? C27 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C27 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C27 C29 H29A 109.5 . . ? C27 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? C27 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C27 C30 H30A 109.5 . . ? C27 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? C27 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C34 C31 C32 109.9(9) . . ? C34 C31 C34A 57.3(14) . . ? C32 C31 C34A 135.0(12) . . ? C34 C31 C33 107.0(9) . . ? C32 C31 C33 109.0(8) . . ? C34A C31 C33 51.3(13) . . ? C34 C31 C21 111.0(6) . . ? C32 C31 C21 111.4(6) . . ? C34A C31 C21 113.3(11) . . ? C33 C31 C21 108.4(6) . . ? C34 C31 C33A 137.8(12) . . ? C32 C31 C33A 48.0(12) . . ? C34A C31 C33A 109.2(17) . . ? C33 C31 C33A 63.8(13) . . ? C21 C31 C33A 110.8(12) . . ? C34 C31 C32A 55.8(13) . . ? C32 C31 C32A 58.8(12) . . ? C34A C31 C32A 109.2(18) . . ? C33 C31 C32A 142.3(11) . . ? C21 C31 C32A 109.2(10) . . ? C33A C31 C32A 104.7(16) . . ? C31 C32 H32A 109.5 . . ? C31 C32 H32B 109.5 . . ? C31 C32 H32C 109.5 . . ? C31 C33 H33A 109.5 . . ? C31 C33 H33B 109.5 . . ? C31 C33 H33C 109.5 . . ? C31 C34 H34A 109.5 . . ? C31 C34 H34B 109.5 . . ? C31 C34 H34C 109.5 . . ? C31 C32A H32D 109.5 . . ? C31 C32A H32E 109.5 . . ? H32D C32A H32E 109.5 . . ? C31 C32A H32F 109.5 . . ? H32D C32A H32F 109.5 . . ? H32E C32A H32F 109.5 . . ? C31 C33A H33D 109.5 . . ? C31 C33A H33E 109.5 . . ? H33D C33A H33E 109.5 . . ? C31 C33A H33F 109.5 . . ? H33D C33A H33F 109.5 . . ? H33E C33A H33F 109.5 . . ? C31 C34A H34D 109.5 . . ? C31 C34A H34E 109.5 . . ? H34D C34A H34E 109.5 . . ? C31 C34A H34F 109.5 . . ? H34D C34A H34F 109.5 . . ? H34E C34A H34F 109.5 . . ? N1 C35 C36 124.4(7) . . ? N1 C35 H35 117.8 . . ? C36 C35 H35 117.8 . . ? C35 C36 C37 117.8(7) . . ? C35 C36 H36 121.1 . . ? C37 C36 H36 121.1 . . ? C38 C37 C36 118.3(7) . . ? C38 C37 H37 120.9 . . ? C36 C37 H37 120.9 . . ? C39 C38 C37 120.2(7) . . ? C39 C38 H38 119.9 . . ? C37 C38 H38 119.9 . . ? N1 C39 C38 122.3(7) . . ? N1 C39 H39 118.9 . . ? C38 C39 H39 118.9 . . ? N2 Sm2 C42 77.84(16) . . ? N2 Sm2 C59 85.70(17) . . ? C42 Sm2 C59 163.32(17) . . ? N2 Sm2 C43 96.75(16) . . ? C42 Sm2 C43 28.43(17) . . ? C59 Sm2 C43 161.31(17) . . ? N2 Sm2 C61 130.86(17) . . ? C42 Sm2 C61 149.10(16) . . ? C59 Sm2 C61 46.13(17) . . ? C43 Sm2 C61 131.78(16) . . ? N2 Sm2 C44 123.15(16) . . ? C42 Sm2 C44 46.29(16) . . ? C59 Sm2 C44 150.38(17) . . ? C43 Sm2 C44 28.44(15) . . ? C61 Sm2 C44 105.94(16) . . ? N2 Sm2 C41 90.60(17) . . ? C42 Sm2 C41 28.98(16) . . ? C59 Sm2 C41 150.85(18) . . ? C43 Sm2 C41 47.84(17) . . ? C61 Sm2 C41 125.36(17) . . ? C44 Sm2 C41 47.03(17) . . ? N2 Sm2 C58 96.92(17) . . ? C42 Sm2 C58 155.94(17) . . ? C59 Sm2 C58 28.80(18) . . ? C43 Sm2 C58 132.89(18) . . ? C61 Sm2 C58 47.20(17) . . ? C44 Sm2 C58 128.68(17) . . ? C41 Sm2 C58 172.11(17) . . ? N2 Sm2 C60 104.19(17) . . ? C42 Sm2 C60 156.08(17) . . ? C59 Sm2 C60 28.41(17) . . ? C43 Sm2 C60 158.83(16) . . ? C61 Sm2 C60 28.48(17) . . ? C44 Sm2 C60 130.67(16) . . ? C41 Sm2 C60 127.69(17) . . ? C58 Sm2 C60 47.97(18) . . ? N2 Sm2 C57 126.05(16) . . ? C42 Sm2 C57 148.38(17) . . ? C59 Sm2 C57 46.98(17) . . ? C43 Sm2 C57 120.33(17) . . ? C61 Sm2 C57 28.41(17) . . ? C44 Sm2 C57 104.27(16) . . ? C41 Sm2 C57 143.23(17) . . ? C58 Sm2 C57 29.14(16) . . ? C60 Sm2 C57 47.62(18) . . ? N2 Sm2 C40 119.56(16) . . ? C42 Sm2 C40 47.41(15) . . ? C59 Sm2 C40 144.68(16) . . ? C43 Sm2 C40 47.78(15) . . ? C61 Sm2 C40 101.94(16) . . ? C44 Sm2 C40 28.54(15) . . ? C41 Sm2 C40 29.09(16) . . ? C58 Sm2 C40 143.51(16) . . ? C60 Sm2 C40 116.43(16) . . ? C57 Sm2 C40 114.39(16) . . ? C78 N2 C74 115.7(6) . . ? C78 N2 Sm2 127.2(4) . . ? C74 N2 Sm2 116.6(4) . . ? C44 C40 C41 105.5(5) . . ? C44 C40 C45 119.3(5) . . ? C41 C40 C45 134.1(5) . . ? C44 C40 Sm2 74.1(3) . . ? C41 C40 Sm2 73.9(3) . . ? C45 C40 Sm2 125.8(4) . . ? C42 C41 C40 106.4(5) . . ? C42 C41 C49 121.5(5) . . ? C40 C41 C49 132.1(5) . . ? C42 C41 Sm2 73.3(3) . . ? C40 C41 Sm2 77.0(3) . . ? C49 C41 Sm2 114.2(4) . . ? C43 C42 C41 111.1(5) . . ? C43 C42 Sm2 77.7(3) . . ? C41 C42 Sm2 77.7(3) . . ? C43 C42 H42 124.4 . . ? C41 C42 H42 124.4 . . ? Sm2 C42 H42 112.1 . . ? C42 C43 C44 105.8(5) . . ? C42 C43 C53 126.9(5) . . ? C44 C43 C53 127.3(5) . . ? C42 C43 Sm2 73.9(3) . . ? C44 C43 Sm2 76.1(3) . . ? C53 C43 Sm2 115.8(4) . . ? C43 C44 C40 111.2(5) . . ? C43 C44 Sm2 75.4(3) . . ? C40 C44 Sm2 77.3(3) . . ? C43 C44 H44 124.4 . . ? C40 C44 H44 124.4 . . ? Sm2 C44 H44 114.6 . . ? C46 C45 C40 115.2(5) . . ? C46 C45 C47 109.0(5) . . ? C40 C45 C47 109.7(5) . . ? C46 C45 C48 105.5(5) . . ? C40 C45 C48 110.7(5) . . ? C47 C45 C48 106.3(5) . . ? C45 C46 H46A 109.5 . . ? C45 C46 H46B 109.5 . . ? H46A C46 H46B 109.5 . . ? C45 C46 H46C 109.5 . . ? H46A C46 H46C 109.5 . . ? H46B C46 H46C 109.5 . . ? C45 C47 H47A 109.5 . . ? C45 C47 H47B 109.5 . . ? H47A C47 H47B 109.5 . . ? C45 C47 H47C 109.5 . . ? H47A C47 H47C 109.5 . . ? H47B C47 H47C 109.5 . . ? C45 C48 H48A 109.5 . . ? C45 C48 H48B 109.5 . . ? H48A C48 H48B 109.5 . . ? C45 C48 H48C 109.5 . . ? H48A C48 H48C 109.5 . . ? H48B C48 H48C 109.5 . . ? C41 C49 C52 112.9(5) . . ? C41 C49 C50 111.4(5) . . ? C52 C49 C50 109.9(6) . . ? C41 C49 C51 110.9(5) . . ? C52 C49 C51 106.0(6) . . ? C50 C49 C51 105.2(6) . . ? C49 C50 H50A 109.5 . . ? C49 C50 H50B 109.5 . . ? H50A C50 H50B 109.5 . . ? C49 C50 H50C 109.5 . . ? H50A C50 H50C 109.5 . . ? H50B C50 H50C 109.5 . . ? C49 C51 H51A 109.5 . . ? C49 C51 H51B 109.5 . . ? H51A C51 H51B 109.5 . . ? C49 C51 H51C 109.5 . . ? H51A C51 H51C 109.5 . . ? H51B C51 H51C 109.5 . . ? C49 C52 H52A 109.5 . . ? C49 C52 H52B 109.5 . . ? H52A C52 H52B 109.5 . . ? C49 C52 H52C 109.5 . . ? H52A C52 H52C 109.5 . . ? H52B C52 H52C 109.5 . . ? C43 C53 C54 109.8(5) . . ? C43 C53 C55 110.0(5) . . ? C54 C53 C55 109.4(6) . . ? C43 C53 C56 110.0(5) . . ? C54 C53 C56 108.4(6) . . ? C55 C53 C56 109.1(5) . . ? C53 C54 H54A 109.5 . . ? C53 C54 H54B 109.5 . . ? H54A C54 H54B 109.5 . . ? C53 C54 H54C 109.5 . . ? H54A C54 H54C 109.5 . . ? H54B C54 H54C 109.5 . . ? C53 C55 H55A 109.5 . . ? C53 C55 H55B 109.5 . . ? H55A C55 H55B 109.5 . . ? C53 C55 H55C 109.5 . . ? H55A C55 H55C 109.5 . . ? H55B C55 H55C 109.5 . . ? C53 C56 H56A 109.5 . . ? C53 C56 H56B 109.5 . . ? H56A C56 H56B 109.5 . . ? C53 C56 H56C 109.5 . . ? H56A C56 H56C 109.5 . . ? H56B C56 H56C 109.5 . . ? C61 C57 C58 106.8(5) . . ? C61 C57 C62 121.4(5) . . ? C58 C57 C62 131.2(6) . . ? C61 C57 Sm2 74.7(3) . . ? C58 C57 Sm2 75.1(3) . . ? C62 C57 Sm2 122.4(4) . . ? C59 C58 C57 105.2(5) . . ? C59 C58 C66 118.8(5) . . ? C57 C58 C66 135.4(6) . . ? C59 C58 Sm2 73.9(3) . . ? C57 C58 Sm2 75.7(3) . . ? C66 C58 Sm2 121.3(4) . . ? C60 C59 C58 112.0(5) . . ? C60 C59 Sm2 77.6(3) . . ? C58 C59 Sm2 77.3(3) . . ? C60 C59 H59 124.0 . . ? C58 C59 H59 124.0 . . ? Sm2 C59 H59 112.8 . . ? C59 C60 C61 104.8(6) . . ? C59 C60 C70 125.5(6) . . ? C61 C60 C70 128.4(5) . . ? C59 C60 Sm2 74.0(3) . . ? C61 C60 Sm2 74.9(3) . . ? C70 C60 Sm2 125.8(4) . . ? C57 C61 C60 111.2(5) . . ? C57 C61 Sm2 76.9(3) . . ? C60 C61 Sm2 76.6(3) . . ? C57 C61 H61 124.4 . . ? C60 C61 H61 124.4 . . ? Sm2 C61 H61 113.9 . . ? C65 C62 C63 111.2(6) . . ? C65 C62 C57 112.5(6) . . ? C63 C62 C57 113.8(5) . . ? C65 C62 C64 103.1(6) . . ? C63 C62 C64 105.0(6) . . ? C57 C62 C64 110.4(6) . . ? C62 C63 H63A 109.5 . . ? C62 C63 H63B 109.5 . . ? H63A C63 H63B 109.5 . . ? C62 C63 H63C 109.5 . . ? H63A C63 H63C 109.5 . . ? H63B C63 H63C 109.5 . . ? C62 C64 H64A 109.5 . . ? C62 C64 H64B 109.5 . . ? H64A C64 H64B 109.5 . . ? C62 C64 H64C 109.5 . . ? H64A C64 H64C 109.5 . . ? H64B C64 H64C 109.5 . . ? C62 C65 H65A 109.5 . . ? C62 C65 H65B 109.5 . . ? H65A C65 H65B 109.5 . . ? C62 C65 H65C 109.5 . . ? H65A C65 H65C 109.5 . . ? H65B C65 H65C 109.5 . . ? C69 C66 C67 105.7(7) . . ? C69 C66 C58 111.3(6) . . ? C67 C66 C58 116.1(6) . . ? C69 C66 C68 107.7(8) . . ? C67 C66 C68 108.0(7) . . ? C58 C66 C68 107.8(6) . . ? C66 C67 H67A 109.5 . . ? C66 C67 H67B 109.5 . . ? H67A C67 H67B 109.5 . . ? C66 C67 H67C 109.5 . . ? H67A C67 H67C 109.5 . . ? H67B C67 H67C 109.5 . . ? C66 C68 H68A 109.5 . . ? C66 C68 H68B 109.5 . . ? H68A C68 H68B 109.5 . . ? C66 C68 H68C 109.5 . . ? H68A C68 H68C 109.5 . . ? H68B C68 H68C 109.5 . . ? C66 C69 H69A 109.5 . . ? C66 C69 H69B 109.5 . . ? H69A C69 H69B 109.5 . . ? C66 C69 H69C 109.5 . . ? H69A C69 H69C 109.5 . . ? H69B C69 H69C 109.5 . . ? C73 C70 C72 108.7(6) . . ? C73 C70 C71 108.7(6) . . ? C72 C70 C71 106.7(6) . . ? C73 C70 C60 112.4(5) . . ? C72 C70 C60 111.7(5) . . ? C71 C70 C60 108.4(6) . . ? C70 C71 H71A 109.5 . . ? C70 C71 H71B 109.5 . . ? H71A C71 H71B 109.5 . . ? C70 C71 H71C 109.5 . . ? H71A C71 H71C 109.5 . . ? H71B C71 H71C 109.5 . . ? C70 C72 H72A 109.5 . . ? C70 C72 H72B 109.5 . . ? H72A C72 H72B 109.5 . . ? C70 C72 H72C 109.5 . . ? H72A C72 H72C 109.5 . . ? H72B C72 H72C 109.5 . . ? C70 C73 H73A 109.5 . . ? C70 C73 H73B 109.5 . . ? H73A C73 H73B 109.5 . . ? C70 C73 H73C 109.5 . . ? H73A C73 H73C 109.5 . . ? H73B C73 H73C 109.5 . . ? N2 C74 C75 123.5(7) . . ? N2 C74 H74 118.3 . . ? C75 C74 H74 118.3 . . ? C74 C75 C76 118.6(7) . . ? C74 C75 H75 120.7 . . ? C76 C75 H75 120.7 . . ? C77 C76 C75 119.1(7) . . ? C77 C76 H76 120.5 . . ? C75 C76 H76 120.5 . . ? C76 C77 C78 118.2(7) . . ? C76 C77 H77 120.9 . . ? C78 C77 H77 120.9 . . ? N2 C78 C77 124.9(7) . . ? N2 C78 H78 117.5 . . ? C77 C78 H78 117.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C22 Sm1 N1 C35 51.1(5) . . . . ? C3 Sm1 N1 C35 -124.9(5) . . . . ? C5 Sm1 N1 C35 -130.3(5) . . . . ? C18 Sm1 N1 C35 84.6(5) . . . . ? C1 Sm1 N1 C35 -96.7(5) . . . . ? C2 Sm1 N1 C35 -97.5(5) . . . . ? C19 Sm1 N1 C35 82.9(5) . . . . ? C20 Sm1 N1 C35 55.4(5) . . . . ? C4 Sm1 N1 C35 -144.4(5) . . . . ? C21 Sm1 N1 C35 36.6(5) . . . . ? C22 Sm1 N1 C39 -135.7(5) . . . . ? C3 Sm1 N1 C39 48.3(5) . . . . ? C5 Sm1 N1 C39 43.0(6) . . . . ? C18 Sm1 N1 C39 -102.2(5) . . . . ? C1 Sm1 N1 C39 76.6(5) . . . . ? C2 Sm1 N1 C39 75.7(5) . . . . ? C19 Sm1 N1 C39 -103.8(5) . . . . ? C20 Sm1 N1 C39 -131.4(5) . . . . ? C4 Sm1 N1 C39 28.8(5) . . . . ? C21 Sm1 N1 C39 -150.2(5) . . . . ? N1 Sm1 C1 C5 -113.6(4) . . . . ? C22 Sm1 C1 C5 92.8(4) . . . . ? C3 Sm1 C1 C5 -74.3(4) . . . . ? C18 Sm1 C1 C5 65.1(4) . . . . ? C2 Sm1 C1 C5 -111.8(5) . . . . ? C19 Sm1 C1 C5 67.2(5) . . . . ? C20 Sm1 C1 C5 124.2(4) . . . . ? C4 Sm1 C1 C5 -35.6(3) . . . . ? C21 Sm1 C1 C5 120.7(4) . . . . ? N1 Sm1 C1 C2 -1.8(4) . . . . ? C22 Sm1 C1 C2 -155.3(3) . . . . ? C3 Sm1 C1 C2 37.5(3) . . . . ? C5 Sm1 C1 C2 111.8(5) . . . . ? C18 Sm1 C1 C2 176.9(3) . . . . ? C19 Sm1 C1 C2 179.0(4) . . . . ? C20 Sm1 C1 C2 -124.0(4) . . . . ? C4 Sm1 C1 C2 76.2(4) . . . . ? C21 Sm1 C1 C2 -127.5(3) . . . . ? N1 Sm1 C1 C6 131.8(5) . . . . ? C22 Sm1 C1 C6 -21.8(5) . . . . ? C3 Sm1 C1 C6 171.0(6) . . . . ? C5 Sm1 C1 C6 -114.6(7) . . . . ? C18 Sm1 C1 C6 -49.5(6) . . . . ? C2 Sm1 C1 C6 133.5(7) . . . . ? C19 Sm1 C1 C6 -47.4(7) . . . . ? C20 Sm1 C1 C6 9.5(7) . . . . ? C4 Sm1 C1 C6 -150.2(6) . . . . ? C21 Sm1 C1 C6 6.1(6) . . . . ? C5 C1 C2 C3 0.9(7) . . . . ? C6 C1 C2 C3 166.8(6) . . . . ? Sm1 C1 C2 C3 -68.5(4) . . . . ? C5 C1 C2 C10 -176.4(6) . . . . ? C6 C1 C2 C10 -10.4(12) . . . . ? Sm1 C1 C2 C10 114.2(7) . . . . ? C5 C1 C2 Sm1 69.4(4) . . . . ? C6 C1 C2 Sm1 -124.6(7) . . . . ? N1 Sm1 C2 C3 -69.8(4) . . . . ? C22 Sm1 C2 C3 144.8(3) . . . . ? C5 Sm1 C2 C3 74.2(4) . . . . ? C18 Sm1 C2 C3 106.4(5) . . . . ? C1 Sm1 C2 C3 111.8(5) . . . . ? C19 Sm1 C2 C3 6(23) . . . . ? C20 Sm1 C2 C3 -140.8(4) . . . . ? C4 Sm1 C2 C3 35.3(3) . . . . ? C21 Sm1 C2 C3 -176.5(3) . . . . ? N1 Sm1 C2 C1 178.4(3) . . . . ? C22 Sm1 C2 C1 33.1(4) . . . . ? C3 Sm1 C2 C1 -111.8(5) . . . . ? C5 Sm1 C2 C1 -37.5(3) . . . . ? C18 Sm1 C2 C1 -5.3(6) . . . . ? C19 Sm1 C2 C1 -106(23) . . . . ? C20 Sm1 C2 C1 107.5(4) . . . . ? C4 Sm1 C2 C1 -76.4(4) . . . . ? C21 Sm1 C2 C1 71.8(4) . . . . ? N1 Sm1 C2 C10 47.4(5) . . . . ? C22 Sm1 C2 C10 -98.0(5) . . . . ? C3 Sm1 C2 C10 117.2(6) . . . . ? C5 Sm1 C2 C10 -168.6(6) . . . . ? C18 Sm1 C2 C10 -136.4(5) . . . . ? C1 Sm1 C2 C10 -131.0(6) . . . . ? C19 Sm1 C2 C10 123(23) . . . . ? C20 Sm1 C2 C10 -23.6(7) . . . . ? C4 Sm1 C2 C10 152.5(6) . . . . ? C21 Sm1 C2 C10 -59.3(5) . . . . ? C1 C2 C3 C4 -1.8(7) . . . . ? C10 C2 C3 C4 175.9(5) . . . . ? Sm1 C2 C3 C4 -70.6(4) . . . . ? C1 C2 C3 Sm1 68.8(4) . . . . ? C10 C2 C3 Sm1 -113.5(5) . . . . ? N1 Sm1 C3 C4 -136.5(4) . . . . ? C22 Sm1 C3 C4 50.3(5) . . . . ? C5 Sm1 C3 C4 37.5(3) . . . . ? C18 Sm1 C3 C4 -7.0(5) . . . . ? C1 Sm1 C3 C4 77.5(4) . . . . ? C2 Sm1 C3 C4 115.6(5) . . . . ? C19 Sm1 C3 C4 -64.3(5) . . . . ? C20 Sm1 C3 C4 -135.6(5) . . . . ? C21 Sm1 C3 C4 123.9(6) . . . . ? N1 Sm1 C3 C2 107.8(4) . . . . ? C22 Sm1 C3 C2 -65.3(5) . . . . ? C5 Sm1 C3 C2 -78.1(4) . . . . ? C18 Sm1 C3 C2 -122.6(4) . . . . ? C1 Sm1 C3 C2 -38.1(3) . . . . ? C19 Sm1 C3 C2 -179.9(4) . . . . ? C20 Sm1 C3 C2 108.7(6) . . . . ? C4 Sm1 C3 C2 -115.6(5) . . . . ? C21 Sm1 C3 C2 8.3(8) . . . . ? C2 C3 C4 C5 2.0(7) . . . . ? Sm1 C3 C4 C5 -68.1(4) . . . . ? C2 C3 C4 C14 -165.2(5) . . . . ? Sm1 C3 C4 C14 124.7(6) . . . . ? C2 C3 C4 Sm1 70.1(4) . . . . ? N1 Sm1 C4 C3 43.7(4) . . . . ? C22 Sm1 C4 C3 -152.4(3) . . . . ? C5 Sm1 C4 C3 -112.1(5) . . . . ? C18 Sm1 C4 C3 175.6(3) . . . . ? C1 Sm1 C4 C3 -75.9(4) . . . . ? C2 Sm1 C4 C3 -36.0(3) . . . . ? C19 Sm1 C4 C3 143.7(3) . . . . ? C20 Sm1 C4 C3 138.5(5) . . . . ? C21 Sm1 C4 C3 -138.7(4) . . . . ? N1 Sm1 C4 C5 155.8(3) . . . . ? C22 Sm1 C4 C5 -40.3(4) . . . . ? C3 Sm1 C4 C5 112.1(5) . . . . ? C18 Sm1 C4 C5 -72.3(4) . . . . ? C1 Sm1 C4 C5 36.2(3) . . . . ? C2 Sm1 C4 C5 76.1(4) . . . . ? C19 Sm1 C4 C5 -104.2(4) . . . . ? C20 Sm1 C4 C5 -109.4(5) . . . . ? C21 Sm1 C4 C5 -26.7(6) . . . . ? N1 Sm1 C4 C14 -80.3(5) . . . . ? C22 Sm1 C4 C14 83.6(5) . . . . ? C3 Sm1 C4 C14 -124.0(7) . . . . ? C5 Sm1 C4 C14 123.9(7) . . . . ? C18 Sm1 C4 C14 51.6(5) . . . . ? C1 Sm1 C4 C14 160.1(6) . . . . ? C2 Sm1 C4 C14 -160.0(6) . . . . ? C19 Sm1 C4 C14 19.7(6) . . . . ? C20 Sm1 C4 C14 14.5(9) . . . . ? C21 Sm1 C4 C14 97.3(6) . . . . ? C3 C4 C5 C1 -1.4(7) . . . . ? C14 C4 C5 C1 165.8(6) . . . . ? Sm1 C4 C5 C1 -69.4(4) . . . . ? C3 C4 C5 Sm1 68.0(4) . . . . ? C14 C4 C5 Sm1 -124.8(6) . . . . ? C2 C1 C5 C4 0.3(7) . . . . ? C6 C1 C5 C4 -168.1(5) . . . . ? Sm1 C1 C5 C4 70.2(4) . . . . ? C2 C1 C5 Sm1 -69.9(4) . . . . ? C6 C1 C5 Sm1 121.6(5) . . . . ? N1 Sm1 C5 C4 -30.1(4) . . . . ? C22 Sm1 C5 C4 148.8(3) . . . . ? C3 Sm1 C5 C4 -37.4(3) . . . . ? C18 Sm1 C5 C4 118.6(4) . . . . ? C1 Sm1 C5 C4 -115.2(5) . . . . ? C2 Sm1 C5 C4 -77.2(4) . . . . ? C19 Sm1 C5 C4 102.2(4) . . . . ? C20 Sm1 C5 C4 138.0(4) . . . . ? C21 Sm1 C5 C4 166.7(3) . . . . ? N1 Sm1 C5 C1 85.1(4) . . . . ? C22 Sm1 C5 C1 -96.1(4) . . . . ? C3 Sm1 C5 C1 77.8(4) . . . . ? C18 Sm1 C5 C1 -126.2(4) . . . . ? C2 Sm1 C5 C1 38.0(3) . . . . ? C19 Sm1 C5 C1 -142.6(3) . . . . ? C20 Sm1 C5 C1 -106.8(5) . . . . ? C4 Sm1 C5 C1 115.2(5) . . . . ? C21 Sm1 C5 C1 -78.2(4) . . . . ? C5 C1 C6 C9 -155.4(6) . . . . ? C2 C1 C6 C9 40.0(10) . . . . ? Sm1 C1 C6 C9 -64.2(8) . . . . ? C5 C1 C6 C7 83.8(7) . . . . ? C2 C1 C6 C7 -80.9(9) . . . . ? Sm1 C1 C6 C7 174.9(5) . . . . ? C5 C1 C6 C8 -33.4(8) . . . . ? C2 C1 C6 C8 161.9(7) . . . . ? Sm1 C1 C6 C8 57.7(7) . . . . ? C3 C2 C10 C11 118.4(7) . . . . ? C1 C2 C10 C11 -64.7(9) . . . . ? Sm1 C2 C10 C11 30.4(7) . . . . ? C3 C2 C10 C13 -116.8(7) . . . . ? C1 C2 C10 C13 60.2(9) . . . . ? Sm1 C2 C10 C13 155.3(5) . . . . ? C3 C2 C10 C12 0.7(8) . . . . ? C1 C2 C10 C12 177.6(7) . . . . ? Sm1 C2 C10 C12 -87.3(6) . . . . ? C3 C4 C14 C16 67.8(8) . . . . ? C5 C4 C14 C16 -96.8(8) . . . . ? Sm1 C4 C14 C16 165.4(5) . . . . ? C3 C4 C14 C17 -172.9(6) . . . . ? C5 C4 C14 C17 22.4(9) . . . . ? Sm1 C4 C14 C17 -75.3(6) . . . . ? C3 C4 C14 C15 -51.1(9) . . . . ? C5 C4 C14 C15 144.2(7) . . . . ? Sm1 C4 C14 C15 46.5(7) . . . . ? N1 Sm1 C18 C22 -114.5(3) . . . . ? C3 Sm1 C18 C22 126.2(4) . . . . ? C5 Sm1 C18 C22 94.1(4) . . . . ? C1 Sm1 C18 C22 66.8(4) . . . . ? C2 Sm1 C18 C22 69.9(5) . . . . ? C19 Sm1 C18 C22 -111.1(5) . . . . ? C20 Sm1 C18 C22 -73.5(4) . . . . ? C4 Sm1 C18 C22 122.4(3) . . . . ? C21 Sm1 C18 C22 -35.1(3) . . . . ? N1 Sm1 C18 C19 -3.3(4) . . . . ? C22 Sm1 C18 C19 111.1(5) . . . . ? C3 Sm1 C18 C19 -122.7(4) . . . . ? C5 Sm1 C18 C19 -154.8(3) . . . . ? C1 Sm1 C18 C19 177.9(3) . . . . ? C2 Sm1 C18 C19 -179.0(4) . . . . ? C20 Sm1 C18 C19 37.6(3) . . . . ? C4 Sm1 C18 C19 -126.5(3) . . . . ? C21 Sm1 C18 C19 76.1(4) . . . . ? N1 Sm1 C18 C23 129.9(4) . . . . ? C22 Sm1 C18 C23 -115.7(6) . . . . ? C3 Sm1 C18 C23 10.5(6) . . . . ? C5 Sm1 C18 C23 -21.6(5) . . . . ? C1 Sm1 C18 C23 -48.9(5) . . . . ? C2 Sm1 C18 C23 -45.8(6) . . . . ? C19 Sm1 C18 C23 133.2(7) . . . . ? C20 Sm1 C18 C23 170.8(6) . . . . ? C4 Sm1 C18 C23 6.7(5) . . . . ? C21 Sm1 C18 C23 -150.7(6) . . . . ? C22 C18 C19 C20 -0.2(7) . . . . ? C23 C18 C19 C20 166.3(7) . . . . ? Sm1 C18 C19 C20 -69.8(4) . . . . ? C22 C18 C19 C27 -175.2(7) . . . . ? C23 C18 C19 C27 -8.7(12) . . . . ? Sm1 C18 C19 C27 115.1(7) . . . . ? C22 C18 C19 Sm1 69.6(4) . . . . ? C23 C18 C19 Sm1 -123.9(7) . . . . ? N1 Sm1 C19 C20 -71.5(4) . . . . ? C22 Sm1 C19 C20 73.6(4) . . . . ? C3 Sm1 C19 C20 -141.4(4) . . . . ? C5 Sm1 C19 C20 144.9(3) . . . . ? C18 Sm1 C19 C20 111.4(5) . . . . ? C1 Sm1 C19 C20 107.8(4) . . . . ? C2 Sm1 C19 C20 -147(23) . . . . ? C4 Sm1 C19 C20 -176.4(3) . . . . ? C21 Sm1 C19 C20 35.2(3) . . . . ? N1 Sm1 C19 C18 177.1(4) . . . . ? C22 Sm1 C19 C18 -37.8(3) . . . . ? C3 Sm1 C19 C18 107.2(5) . . . . ? C5 Sm1 C19 C18 33.5(4) . . . . ? C1 Sm1 C19 C18 -3.6(6) . . . . ? C2 Sm1 C19 C18 101(23) . . . . ? C20 Sm1 C19 C18 -111.4(5) . . . . ? C4 Sm1 C19 C18 72.2(4) . . . . ? C21 Sm1 C19 C18 -76.3(4) . . . . ? N1 Sm1 C19 C27 45.7(5) . . . . ? C22 Sm1 C19 C27 -169.2(6) . . . . ? C3 Sm1 C19 C27 -24.1(7) . . . . ? C5 Sm1 C19 C27 -97.9(5) . . . . ? C18 Sm1 C19 C27 -131.4(6) . . . . ? C1 Sm1 C19 C27 -135.0(4) . . . . ? C2 Sm1 C19 C27 -30(23) . . . . ? C20 Sm1 C19 C27 117.2(6) . . . . ? C4 Sm1 C19 C27 -59.2(5) . . . . ? C21 Sm1 C19 C27 152.4(6) . . . . ? C18 C19 C20 C21 -0.3(7) . . . . ? C27 C19 C20 C21 175.5(6) . . . . ? Sm1 C19 C20 C21 -69.2(5) . . . . ? C18 C19 C20 Sm1 68.9(4) . . . . ? C27 C19 C20 Sm1 -115.3(6) . . . . ? N1 Sm1 C20 C21 -138.1(4) . . . . ? C22 Sm1 C20 C21 37.1(3) . . . . ? C3 Sm1 C20 C21 -139.0(5) . . . . ? C5 Sm1 C20 C21 51.5(6) . . . . ? C18 Sm1 C20 C21 77.2(4) . . . . ? C1 Sm1 C20 C21 -6.5(6) . . . . ? C2 Sm1 C20 C21 -65.0(6) . . . . ? C19 Sm1 C20 C21 115.6(6) . . . . ? C4 Sm1 C20 C21 123.6(5) . . . . ? N1 Sm1 C20 C19 106.3(4) . . . . ? C22 Sm1 C20 C19 -78.4(4) . . . . ? C3 Sm1 C20 C19 105.4(6) . . . . ? C5 Sm1 C20 C19 -64.1(5) . . . . ? C18 Sm1 C20 C19 -38.3(3) . . . . ? C1 Sm1 C20 C19 -122.0(4) . . . . ? C2 Sm1 C20 C19 179.4(4) . . . . ? C4 Sm1 C20 C19 8.1(7) . . . . ? C21 Sm1 C20 C19 -115.6(6) . . . . ? C19 C20 C21 C22 0.7(7) . . . . ? Sm1 C20 C21 C22 -67.8(4) . . . . ? C19 C20 C21 C31 -168.5(6) . . . . ? Sm1 C20 C21 C31 122.9(6) . . . . ? C19 C20 C21 Sm1 68.5(5) . . . . ? N1 Sm1 C21 C22 154.9(3) . . . . ? C3 Sm1 C21 C22 -109.1(6) . . . . ? C5 Sm1 C21 C22 -38.8(4) . . . . ? C18 Sm1 C21 C22 36.2(3) . . . . ? C1 Sm1 C21 C22 -71.6(4) . . . . ? C2 Sm1 C21 C22 -103.6(4) . . . . ? C19 Sm1 C21 C22 76.3(4) . . . . ? C20 Sm1 C21 C22 112.5(5) . . . . ? C4 Sm1 C21 C22 -22.6(6) . . . . ? N1 Sm1 C21 C20 42.4(4) . . . . ? C22 Sm1 C21 C20 -112.5(5) . . . . ? C3 Sm1 C21 C20 138.5(5) . . . . ? C5 Sm1 C21 C20 -151.3(4) . . . . ? C18 Sm1 C21 C20 -76.3(4) . . . . ? C1 Sm1 C21 C20 176.0(4) . . . . ? C2 Sm1 C21 C20 143.9(4) . . . . ? C19 Sm1 C21 C20 -36.1(4) . . . . ? C4 Sm1 C21 C20 -135.1(4) . . . . ? N1 Sm1 C21 C31 -80.4(5) . . . . ? C22 Sm1 C21 C31 124.7(6) . . . . ? C3 Sm1 C21 C31 15.6(9) . . . . ? C5 Sm1 C21 C31 85.9(5) . . . . ? C18 Sm1 C21 C31 160.9(6) . . . . ? C1 Sm1 C21 C31 53.1(5) . . . . ? C2 Sm1 C21 C31 21.1(6) . . . . ? C19 Sm1 C21 C31 -158.9(6) . . . . ? C20 Sm1 C21 C31 -122.8(7) . . . . ? C4 Sm1 C21 C31 102.1(6) . . . . ? C20 C21 C22 C18 -0.8(7) . . . . ? C31 C21 C22 C18 168.0(6) . . . . ? Sm1 C21 C22 C18 -69.8(5) . . . . ? C20 C21 C22 Sm1 68.9(4) . . . . ? C31 C21 C22 Sm1 -122.2(6) . . . . ? C19 C18 C22 C21 0.6(7) . . . . ? C23 C18 C22 C21 -168.1(6) . . . . ? Sm1 C18 C22 C21 71.1(5) . . . . ? C19 C18 C22 Sm1 -70.4(4) . . . . ? C23 C18 C22 Sm1 120.8(5) . . . . ? N1 Sm1 C22 C21 -31.3(4) . . . . ? C3 Sm1 C22 C21 140.2(4) . . . . ? C5 Sm1 C22 C21 149.8(3) . . . . ? C18 Sm1 C22 C21 -115.6(5) . . . . ? C1 Sm1 C22 C21 119.5(3) . . . . ? C2 Sm1 C22 C21 103.3(4) . . . . ? C19 Sm1 C22 C21 -77.2(4) . . . . ? C20 Sm1 C22 C21 -37.2(3) . . . . ? C4 Sm1 C22 C21 168.6(3) . . . . ? N1 Sm1 C22 C18 84.3(4) . . . . ? C3 Sm1 C22 C18 -104.2(5) . . . . ? C5 Sm1 C22 C18 -94.6(4) . . . . ? C1 Sm1 C22 C18 -124.9(4) . . . . ? C2 Sm1 C22 C18 -141.1(3) . . . . ? C19 Sm1 C22 C18 38.4(3) . . . . ? C20 Sm1 C22 C18 78.4(4) . . . . ? C4 Sm1 C22 C18 -75.8(4) . . . . ? C21 Sm1 C22 C18 115.6(5) . . . . ? C22 C18 C23 C24 -155.5(6) . . . . ? C19 C18 C23 C24 39.4(10) . . . . ? Sm1 C18 C23 C24 -64.3(7) . . . . ? C22 C18 C23 C26 81.4(7) . . . . ? C19 C18 C23 C26 -83.7(9) . . . . ? Sm1 C18 C23 C26 172.6(4) . . . . ? C22 C18 C23 C25 -36.0(8) . . . . ? C19 C18 C23 C25 158.9(7) . . . . ? Sm1 C18 C23 C25 55.2(7) . . . . ? C20 C19 C27 C30 117.2(7) . . . . ? C18 C19 C27 C30 -68.4(9) . . . . ? Sm1 C19 C27 C30 27.3(7) . . . . ? C20 C19 C27 C29 0.4(9) . . . . ? C18 C19 C27 C29 174.8(7) . . . . ? Sm1 C19 C27 C29 -89.5(6) . . . . ? C20 C19 C27 C28 -117.3(7) . . . . ? C18 C19 C27 C28 57.1(10) . . . . ? Sm1 C19 C27 C28 152.8(5) . . . . ? C22 C21 C31 C34 130.4(9) . . . . ? C20 C21 C31 C34 -62.6(10) . . . . ? Sm1 C21 C31 C34 34.1(9) . . . . ? C22 C21 C31 C32 7.6(11) . . . . ? C20 C21 C31 C32 174.6(8) . . . . ? Sm1 C21 C31 C32 -88.7(8) . . . . ? C22 C21 C31 C34A -167.3(15) . . . . ? C20 C21 C31 C34A -0.3(17) . . . . ? Sm1 C21 C31 C34A 96.4(15) . . . . ? C22 C21 C31 C33 -112.3(9) . . . . ? C20 C21 C31 C33 54.7(10) . . . . ? Sm1 C21 C31 C33 151.4(6) . . . . ? C22 C21 C31 C33A -44.1(15) . . . . ? C20 C21 C31 C33A 122.9(14) . . . . ? Sm1 C21 C31 C33A -140.4(13) . . . . ? C22 C21 C31 C32A 70.7(15) . . . . ? C20 C21 C31 C32A -122.3(14) . . . . ? Sm1 C21 C31 C32A -25.6(14) . . . . ? C39 N1 C35 C36 -2.4(10) . . . . ? Sm1 N1 C35 C36 171.3(5) . . . . ? N1 C35 C36 C37 1.3(11) . . . . ? C35 C36 C37 C38 0.9(12) . . . . ? C36 C37 C38 C39 -1.8(13) . . . . ? C35 N1 C39 C38 1.4(10) . . . . ? Sm1 N1 C39 C38 -171.9(6) . . . . ? C37 C38 C39 N1 0.6(13) . . . . ? C42 Sm2 N2 C78 32.9(5) . . . . ? C59 Sm2 N2 C78 -149.8(6) . . . . ? C43 Sm2 N2 C78 11.6(6) . . . . ? C61 Sm2 N2 C78 -160.1(5) . . . . ? C44 Sm2 N2 C78 23.0(6) . . . . ? C41 Sm2 N2 C78 59.1(6) . . . . ? C58 Sm2 N2 C78 -123.2(6) . . . . ? C60 Sm2 N2 C78 -171.6(5) . . . . ? C57 Sm2 N2 C78 -124.1(5) . . . . ? C40 Sm2 N2 C78 56.3(6) . . . . ? C42 Sm2 N2 C74 -137.9(6) . . . . ? C59 Sm2 N2 C74 39.4(5) . . . . ? C43 Sm2 N2 C74 -159.2(5) . . . . ? C61 Sm2 N2 C74 29.1(6) . . . . ? C44 Sm2 N2 C74 -147.8(5) . . . . ? C41 Sm2 N2 C74 -111.7(5) . . . . ? C58 Sm2 N2 C74 66.0(5) . . . . ? C60 Sm2 N2 C74 17.6(6) . . . . ? C57 Sm2 N2 C74 65.1(6) . . . . ? C40 Sm2 N2 C74 -114.5(5) . . . . ? N2 Sm2 C40 C44 -105.8(3) . . . . ? C42 Sm2 C40 C44 -74.1(3) . . . . ? C59 Sm2 C40 C44 123.5(4) . . . . ? C43 Sm2 C40 C44 -35.2(3) . . . . ? C61 Sm2 C40 C44 101.5(3) . . . . ? C41 Sm2 C40 C44 -111.7(5) . . . . ? C58 Sm2 C40 C44 73.4(4) . . . . ? C60 Sm2 C40 C44 127.5(3) . . . . ? C57 Sm2 C40 C44 74.5(3) . . . . ? N2 Sm2 C40 C41 5.9(4) . . . . ? C42 Sm2 C40 C41 37.7(3) . . . . ? C59 Sm2 C40 C41 -124.8(4) . . . . ? C43 Sm2 C40 C41 76.5(3) . . . . ? C61 Sm2 C40 C41 -146.8(3) . . . . ? C44 Sm2 C40 C41 111.7(5) . . . . ? C58 Sm2 C40 C41 -174.9(3) . . . . ? C60 Sm2 C40 C41 -120.7(3) . . . . ? C57 Sm2 C40 C41 -173.8(3) . . . . ? N2 Sm2 C40 C45 139.1(5) . . . . ? C42 Sm2 C40 C45 170.9(6) . . . . ? C59 Sm2 C40 C45 8.5(6) . . . . ? C43 Sm2 C40 C45 -150.3(6) . . . . ? C61 Sm2 C40 C45 -13.6(5) . . . . ? C44 Sm2 C40 C45 -115.0(6) . . . . ? C41 Sm2 C40 C45 133.2(6) . . . . ? C58 Sm2 C40 C45 -41.7(6) . . . . ? C60 Sm2 C40 C45 12.5(5) . . . . ? C57 Sm2 C40 C45 -40.5(5) . . . . ? C44 C40 C41 C42 0.1(6) . . . . ? C45 C40 C41 C42 167.4(6) . . . . ? Sm2 C40 C41 C42 -67.9(4) . . . . ? C44 C40 C41 C49 179.0(6) . . . . ? C45 C40 C41 C49 -13.6(11) . . . . ? Sm2 C40 C41 C49 111.1(6) . . . . ? C44 C40 C41 Sm2 68.0(4) . . . . ? C45 C40 C41 Sm2 -124.6(6) . . . . ? N2 Sm2 C41 C42 -63.0(4) . . . . ? C59 Sm2 C41 C42 -145.3(4) . . . . ? C43 Sm2 C41 C42 35.6(3) . . . . ? C61 Sm2 C41 C42 152.9(3) . . . . ? C44 Sm2 C41 C42 74.5(4) . . . . ? C58 Sm2 C41 C42 134.4(12) . . . . ? C60 Sm2 C41 C42 -171.6(3) . . . . ? C57 Sm2 C41 C42 121.3(4) . . . . ? C40 Sm2 C41 C42 111.8(5) . . . . ? N2 Sm2 C41 C40 -174.9(3) . . . . ? C42 Sm2 C41 C40 -111.8(5) . . . . ? C59 Sm2 C41 C40 102.9(4) . . . . ? C43 Sm2 C41 C40 -76.3(3) . . . . ? C61 Sm2 C41 C40 41.1(4) . . . . ? C44 Sm2 C41 C40 -37.3(3) . . . . ? C58 Sm2 C41 C40 22.6(15) . . . . ? C60 Sm2 C41 C40 76.6(4) . . . . ? C57 Sm2 C41 C40 9.5(5) . . . . ? N2 Sm2 C41 C49 54.6(4) . . . . ? C42 Sm2 C41 C49 117.6(6) . . . . ? C59 Sm2 C41 C49 -27.7(6) . . . . ? C43 Sm2 C41 C49 153.1(5) . . . . ? C61 Sm2 C41 C49 -89.5(4) . . . . ? C44 Sm2 C41 C49 -167.9(5) . . . . ? C58 Sm2 C41 C49 -108.0(13) . . . . ? C60 Sm2 C41 C49 -54.0(5) . . . . ? C57 Sm2 C41 C49 -121.1(4) . . . . ? C40 Sm2 C41 C49 -130.6(6) . . . . ? C40 C41 C42 C43 -0.9(7) . . . . ? C49 C41 C42 C43 179.9(5) . . . . ? Sm2 C41 C42 C43 -71.5(4) . . . . ? C40 C41 C42 Sm2 70.5(4) . . . . ? C49 C41 C42 Sm2 -108.6(5) . . . . ? N2 Sm2 C42 C43 -130.6(3) . . . . ? C59 Sm2 C42 C43 -140.1(6) . . . . ? C61 Sm2 C42 C43 68.8(5) . . . . ? C44 Sm2 C42 C43 37.9(3) . . . . ? C41 Sm2 C42 C43 115.1(5) . . . . ? C58 Sm2 C42 C43 -51.0(6) . . . . ? C60 Sm2 C42 C43 131.8(4) . . . . ? C57 Sm2 C42 C43 12.4(5) . . . . ? C40 Sm2 C42 C43 77.3(3) . . . . ? N2 Sm2 C42 C41 114.3(4) . . . . ? C59 Sm2 C42 C41 104.7(6) . . . . ? C43 Sm2 C42 C41 -115.1(5) . . . . ? C61 Sm2 C42 C41 -46.3(5) . . . . ? C44 Sm2 C42 C41 -77.3(4) . . . . ? C58 Sm2 C42 C41 -166.1(4) . . . . ? C60 Sm2 C42 C41 16.6(6) . . . . ? C57 Sm2 C42 C41 -102.8(4) . . . . ? C40 Sm2 C42 C41 -37.8(3) . . . . ? C41 C42 C43 C44 1.4(7) . . . . ? Sm2 C42 C43 C44 -70.1(4) . . . . ? C41 C42 C43 C53 -178.0(5) . . . . ? Sm2 C42 C43 C53 110.5(6) . . . . ? C41 C42 C43 Sm2 71.5(4) . . . . ? N2 Sm2 C43 C42 48.4(3) . . . . ? C59 Sm2 C43 C42 145.0(5) . . . . ? C61 Sm2 C43 C42 -140.0(3) . . . . ? C44 Sm2 C43 C42 -111.3(5) . . . . ? C41 Sm2 C43 C42 -36.3(3) . . . . ? C58 Sm2 C43 C42 154.4(3) . . . . ? C60 Sm2 C43 C42 -123.2(5) . . . . ? C57 Sm2 C43 C42 -172.5(3) . . . . ? C40 Sm2 C43 C42 -75.9(4) . . . . ? N2 Sm2 C43 C44 159.7(4) . . . . ? C42 Sm2 C43 C44 111.3(5) . . . . ? C59 Sm2 C43 C44 -103.8(6) . . . . ? C61 Sm2 C43 C44 -28.8(5) . . . . ? C41 Sm2 C43 C44 75.0(4) . . . . ? C58 Sm2 C43 C44 -94.3(4) . . . . ? C60 Sm2 C43 C44 -11.9(7) . . . . ? C57 Sm2 C43 C44 -61.2(4) . . . . ? C40 Sm2 C43 C44 35.4(3) . . . . ? N2 Sm2 C43 C53 -75.3(4) . . . . ? C42 Sm2 C43 C53 -123.7(5) . . . . ? C59 Sm2 C43 C53 21.3(7) . . . . ? C61 Sm2 C43 C53 96.3(4) . . . . ? C44 Sm2 C43 C53 125.0(6) . . . . ? C41 Sm2 C43 C53 -160.0(5) . . . . ? C58 Sm2 C43 C53 30.7(5) . . . . ? C60 Sm2 C43 C53 113.1(5) . . . . ? C57 Sm2 C43 C53 63.8(4) . . . . ? C40 Sm2 C43 C53 160.4(5) . . . . ? C42 C43 C44 C40 -1.4(7) . . . . ? C53 C43 C44 C40 178.0(5) . . . . ? Sm2 C43 C44 C40 -69.9(4) . . . . ? C42 C43 C44 Sm2 68.5(4) . . . . ? C53 C43 C44 Sm2 -112.1(6) . . . . ? C41 C40 C44 C43 0.8(6) . . . . ? C45 C40 C44 C43 -168.8(5) . . . . ? Sm2 C40 C44 C43 68.7(4) . . . . ? C41 C40 C44 Sm2 -67.8(4) . . . . ? C45 C40 C44 Sm2 122.5(5) . . . . ? N2 Sm2 C44 C43 -24.4(4) . . . . ? C42 Sm2 C44 C43 -37.9(3) . . . . ? C59 Sm2 C44 C43 141.0(4) . . . . ? C61 Sm2 C44 C43 158.1(4) . . . . ? C41 Sm2 C44 C43 -78.1(4) . . . . ? C58 Sm2 C44 C43 110.6(4) . . . . ? C60 Sm2 C44 C43 174.4(3) . . . . ? C57 Sm2 C44 C43 128.7(4) . . . . ? C40 Sm2 C44 C43 -116.2(5) . . . . ? N2 Sm2 C44 C40 91.9(3) . . . . ? C42 Sm2 C44 C40 78.4(4) . . . . ? C59 Sm2 C44 C40 -102.8(4) . . . . ? C43 Sm2 C44 C40 116.2(5) . . . . ? C61 Sm2 C44 C40 -85.7(3) . . . . ? C41 Sm2 C44 C40 38.1(3) . . . . ? C58 Sm2 C44 C40 -133.1(3) . . . . ? C60 Sm2 C44 C40 -69.4(4) . . . . ? C57 Sm2 C44 C40 -115.1(3) . . . . ? C44 C40 C45 C46 -145.7(6) . . . . ? C41 C40 C45 C46 48.3(9) . . . . ? Sm2 C40 C45 C46 -54.6(7) . . . . ? C44 C40 C45 C47 90.9(7) . . . . ? C41 C40 C45 C47 -75.1(8) . . . . ? Sm2 C40 C45 C47 -178.0(4) . . . . ? C44 C40 C45 C48 -26.1(7) . . . . ? C41 C40 C45 C48 167.9(6) . . . . ? Sm2 C40 C45 C48 65.0(6) . . . . ? C42 C41 C49 C52 -126.4(6) . . . . ? C40 C41 C49 C52 54.7(9) . . . . ? Sm2 C41 C49 C52 149.0(4) . . . . ? C42 C41 C49 C50 109.3(6) . . . . ? C40 C41 C49 C50 -69.6(8) . . . . ? Sm2 C41 C49 C50 24.6(6) . . . . ? C42 C41 C49 C51 -7.6(8) . . . . ? C40 C41 C49 C51 173.5(6) . . . . ? Sm2 C41 C49 C51 -92.2(5) . . . . ? C42 C43 C53 C54 156.5(6) . . . . ? C44 C43 C53 C54 -22.8(9) . . . . ? Sm2 C43 C53 C54 -114.7(5) . . . . ? C42 C43 C53 C55 -82.9(7) . . . . ? C44 C43 C53 C55 97.7(7) . . . . ? Sm2 C43 C53 C55 5.8(6) . . . . ? C42 C43 C53 C56 37.3(9) . . . . ? C44 C43 C53 C56 -142.0(6) . . . . ? Sm2 C43 C53 C56 126.0(5) . . . . ? N2 Sm2 C57 C61 -110.8(4) . . . . ? C42 Sm2 C57 C61 115.9(4) . . . . ? C59 Sm2 C57 C61 -74.5(4) . . . . ? C43 Sm2 C57 C61 122.7(3) . . . . ? C44 Sm2 C57 C61 97.2(4) . . . . ? C41 Sm2 C57 C61 63.8(5) . . . . ? C58 Sm2 C57 C61 -112.5(5) . . . . ? C60 Sm2 C57 C61 -35.5(3) . . . . ? C40 Sm2 C57 C61 68.9(4) . . . . ? N2 Sm2 C57 C58 1.7(4) . . . . ? C42 Sm2 C57 C58 -131.5(4) . . . . ? C59 Sm2 C57 C58 38.0(3) . . . . ? C43 Sm2 C57 C58 -124.7(4) . . . . ? C61 Sm2 C57 C58 112.5(5) . . . . ? C44 Sm2 C57 C58 -150.3(4) . . . . ? C41 Sm2 C57 C58 176.3(3) . . . . ? C60 Sm2 C57 C58 77.0(4) . . . . ? C40 Sm2 C57 C58 -178.6(3) . . . . ? N2 Sm2 C57 C62 131.5(5) . . . . ? C42 Sm2 C57 C62 -1.8(7) . . . . ? C59 Sm2 C57 C62 167.8(6) . . . . ? C43 Sm2 C57 C62 5.0(5) . . . . ? C61 Sm2 C57 C62 -117.7(6) . . . . ? C44 Sm2 C57 C62 -20.5(5) . . . . ? C41 Sm2 C57 C62 -53.9(6) . . . . ? C58 Sm2 C57 C62 129.7(7) . . . . ? C60 Sm2 C57 C62 -153.2(6) . . . . ? C40 Sm2 C57 C62 -48.9(5) . . . . ? C61 C57 C58 C59 0.0(7) . . . . ? C62 C57 C58 C59 171.2(6) . . . . ? Sm2 C57 C58 C59 -68.5(4) . . . . ? C61 C57 C58 C66 -171.0(7) . . . . ? C62 C57 C58 C66 0.2(12) . . . . ? Sm2 C57 C58 C66 120.4(8) . . . . ? C61 C57 C58 Sm2 68.5(4) . . . . ? C62 C57 C58 Sm2 -120.3(6) . . . . ? N2 Sm2 C58 C59 -67.8(4) . . . . ? C42 Sm2 C58 C59 -143.4(4) . . . . ? C43 Sm2 C58 C59 -173.8(3) . . . . ? C61 Sm2 C58 C59 74.0(4) . . . . ? C44 Sm2 C58 C59 148.8(3) . . . . ? C41 Sm2 C58 C59 94.6(13) . . . . ? C60 Sm2 C58 C59 35.1(3) . . . . ? C57 Sm2 C58 C59 110.8(5) . . . . ? C40 Sm2 C58 C59 112.9(4) . . . . ? N2 Sm2 C58 C57 -178.6(4) . . . . ? C42 Sm2 C58 C57 105.8(5) . . . . ? C59 Sm2 C58 C57 -110.8(5) . . . . ? C43 Sm2 C58 C57 75.5(4) . . . . ? C61 Sm2 C58 C57 -36.8(3) . . . . ? C44 Sm2 C58 C57 38.0(4) . . . . ? C41 Sm2 C58 C57 -16.2(15) . . . . ? C60 Sm2 C58 C57 -75.7(4) . . . . ? C40 Sm2 C58 C57 2.1(5) . . . . ? N2 Sm2 C58 C66 46.5(5) . . . . ? C42 Sm2 C58 C66 -29.1(7) . . . . ? C59 Sm2 C58 C66 114.3(6) . . . . ? C43 Sm2 C58 C66 -59.4(5) . . . . ? C61 Sm2 C58 C66 -171.7(6) . . . . ? C44 Sm2 C58 C66 -96.9(5) . . . . ? C41 Sm2 C58 C66 -151.1(12) . . . . ? C60 Sm2 C58 C66 149.4(6) . . . . ? C57 Sm2 C58 C66 -134.9(7) . . . . ? C40 Sm2 C58 C66 -132.8(4) . . . . ? C57 C58 C59 C60 -1.0(7) . . . . ? C66 C58 C59 C60 171.8(6) . . . . ? Sm2 C58 C59 C60 -70.9(4) . . . . ? C57 C58 C59 Sm2 69.9(4) . . . . ? C66 C58 C59 Sm2 -117.3(6) . . . . ? N2 Sm2 C59 C60 -131.0(4) . . . . ? C42 Sm2 C59 C60 -121.6(6) . . . . ? C43 Sm2 C59 C60 130.6(5) . . . . ? C61 Sm2 C59 C60 38.2(4) . . . . ? C44 Sm2 C59 C60 61.3(5) . . . . ? C41 Sm2 C59 C60 -47.5(6) . . . . ? C58 Sm2 C59 C60 116.2(5) . . . . ? C57 Sm2 C59 C60 77.7(4) . . . . ? C40 Sm2 C59 C60 7.6(5) . . . . ? N2 Sm2 C59 C58 112.8(4) . . . . ? C42 Sm2 C59 C58 122.2(6) . . . . ? C43 Sm2 C59 C58 14.4(7) . . . . ? C61 Sm2 C59 C58 -78.0(4) . . . . ? C44 Sm2 C59 C58 -54.9(5) . . . . ? C41 Sm2 C59 C58 -163.7(4) . . . . ? C60 Sm2 C59 C58 -116.2(5) . . . . ? C57 Sm2 C59 C58 -38.5(3) . . . . ? C40 Sm2 C59 C58 -108.6(4) . . . . ? C58 C59 C60 C61 1.6(7) . . . . ? Sm2 C59 C60 C61 -69.1(4) . . . . ? C58 C59 C60 C70 -166.4(6) . . . . ? Sm2 C59 C60 C70 122.9(6) . . . . ? C58 C59 C60 Sm2 70.7(4) . . . . ? N2 Sm2 C60 C59 51.0(4) . . . . ? C42 Sm2 C60 C59 142.9(4) . . . . ? C43 Sm2 C60 C59 -137.7(5) . . . . ? C61 Sm2 C60 C59 -110.7(6) . . . . ? C44 Sm2 C60 C59 -145.1(3) . . . . ? C41 Sm2 C60 C59 153.0(3) . . . . ? C58 Sm2 C60 C59 -35.6(3) . . . . ? C57 Sm2 C60 C59 -75.3(4) . . . . ? C40 Sm2 C60 C59 -175.1(3) . . . . ? N2 Sm2 C60 C61 161.6(4) . . . . ? C42 Sm2 C60 C61 -106.4(5) . . . . ? C59 Sm2 C60 C61 110.7(6) . . . . ? C43 Sm2 C60 C61 -27.0(7) . . . . ? C44 Sm2 C60 C61 -34.4(5) . . . . ? C41 Sm2 C60 C61 -96.3(4) . . . . ? C58 Sm2 C60 C61 75.1(4) . . . . ? C57 Sm2 C60 C61 35.4(3) . . . . ? C40 Sm2 C60 C61 -64.4(4) . . . . ? N2 Sm2 C60 C70 -71.6(5) . . . . ? C42 Sm2 C60 C70 20.4(8) . . . . ? C59 Sm2 C60 C70 -122.5(7) . . . . ? C43 Sm2 C60 C70 99.8(6) . . . . ? C61 Sm2 C60 C70 126.8(7) . . . . ? C44 Sm2 C60 C70 92.3(5) . . . . ? C41 Sm2 C60 C70 30.5(6) . . . . ? C58 Sm2 C60 C70 -158.1(6) . . . . ? C57 Sm2 C60 C70 162.2(6) . . . . ? C40 Sm2 C60 C70 62.4(5) . . . . ? C58 C57 C61 C60 1.0(7) . . . . ? C62 C57 C61 C60 -171.3(5) . . . . ? Sm2 C57 C61 C60 69.9(4) . . . . ? C58 C57 C61 Sm2 -68.8(4) . . . . ? C62 C57 C61 Sm2 118.9(5) . . . . ? C59 C60 C61 C57 -1.6(7) . . . . ? C70 C60 C61 C57 166.0(6) . . . . ? Sm2 C60 C61 C57 -70.0(4) . . . . ? C59 C60 C61 Sm2 68.5(4) . . . . ? C70 C60 C61 Sm2 -124.0(6) . . . . ? N2 Sm2 C61 C57 92.1(4) . . . . ? C42 Sm2 C61 C57 -113.4(4) . . . . ? C59 Sm2 C61 C57 77.8(4) . . . . ? C43 Sm2 C61 C57 -76.8(4) . . . . ? C44 Sm2 C61 C57 -90.6(4) . . . . ? C41 Sm2 C61 C57 -138.8(3) . . . . ? C58 Sm2 C61 C57 37.8(3) . . . . ? C60 Sm2 C61 C57 115.9(5) . . . . ? C40 Sm2 C61 C57 -119.8(3) . . . . ? N2 Sm2 C61 C60 -23.8(5) . . . . ? C42 Sm2 C61 C60 130.8(4) . . . . ? C59 Sm2 C61 C60 -38.1(4) . . . . ? C43 Sm2 C61 C60 167.3(3) . . . . ? C44 Sm2 C61 C60 153.5(4) . . . . ? C41 Sm2 C61 C60 105.3(4) . . . . ? C58 Sm2 C61 C60 -78.1(4) . . . . ? C57 Sm2 C61 C60 -115.9(5) . . . . ? C40 Sm2 C61 C60 124.4(4) . . . . ? C61 C57 C62 C65 115.9(7) . . . . ? C58 C57 C62 C65 -54.2(9) . . . . ? Sm2 C57 C62 C65 -152.9(5) . . . . ? C61 C57 C62 C63 -116.4(7) . . . . ? C58 C57 C62 C63 73.4(9) . . . . ? Sm2 C57 C62 C63 -25.3(8) . . . . ? C61 C57 C62 C64 1.4(8) . . . . ? C58 C57 C62 C64 -168.7(6) . . . . ? Sm2 C57 C62 C64 92.5(6) . . . . ? C59 C58 C66 C69 34.0(10) . . . . ? C57 C58 C66 C69 -155.9(8) . . . . ? Sm2 C58 C66 C69 -53.9(8) . . . . ? C59 C58 C66 C67 154.9(6) . . . . ? C57 C58 C66 C67 -35.0(11) . . . . ? Sm2 C58 C66 C67 67.0(8) . . . . ? C59 C58 C66 C68 -83.9(8) . . . . ? C57 C58 C66 C68 86.2(10) . . . . ? Sm2 C58 C66 C68 -171.9(5) . . . . ? C59 C60 C70 C73 -171.2(6) . . . . ? C61 C60 C70 C73 23.6(9) . . . . ? Sm2 C60 C70 C73 -75.7(7) . . . . ? C59 C60 C70 C72 -48.8(8) . . . . ? C61 C60 C70 C72 146.1(7) . . . . ? Sm2 C60 C70 C72 46.8(7) . . . . ? C59 C60 C70 C71 68.5(8) . . . . ? C61 C60 C70 C71 -96.6(8) . . . . ? Sm2 C60 C70 C71 164.1(4) . . . . ? C78 N2 C74 C75 -0.8(12) . . . . ? Sm2 N2 C74 C75 171.1(7) . . . . ? N2 C74 C75 C76 -0.6(14) . . . . ? C74 C75 C76 C77 1.8(14) . . . . ? C75 C76 C77 C78 -1.4(12) . . . . ? C74 N2 C78 C77 1.2(11) . . . . ? Sm2 N2 C78 C77 -169.7(5) . . . . ? C76 C77 C78 N2 -0.1(11) . . . . ? _diffrn_measured_fraction_theta_max 0.988 _diffrn_reflns_theta_full 27.52 _diffrn_measured_fraction_theta_full 0.988 _refine_diff_density_max 1.305 _refine_diff_density_min -0.825 _refine_diff_density_rms 0.147 _database_code_depnum_ccdc_archive 'CCDC 961768' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_compound4 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C40 H65 N Sm' _chemical_formula_sum 'C40 H65 N Sm' _chemical_formula_weight 710.28 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P21/c ' _symmetry_space_group_name_Hall '-P 2ybc' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 20.575(1) _cell_length_b 19.641(1) _cell_length_c 19.820(1) _cell_angle_alpha 90.00 _cell_angle_beta 105.859(1) _cell_angle_gamma 90.00 _cell_volume 7704.7(7) _cell_formula_units_Z 8 _cell_measurement_temperature 150.0(1) _cell_measurement_reflns_used 20773 _cell_measurement_theta_min 0.998 _cell_measurement_theta_max 30.034 _exptl_crystal_description block _exptl_crystal_colour black _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.225 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2992 _exptl_absorpt_coefficient_mu 1.549 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7469 _exptl_absorpt_correction_T_max 0.8605 _exptl_absorpt_process_details 'DENZO/SCALEPACK (Otwinowski & Minor, 1996)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 150.0(1) _diffrn_radiation_wavelength 0.71069 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Kappa APEX II' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 52632 _diffrn_reflns_av_R_equivalents 0.0681 _diffrn_reflns_av_sigmaI/netI 0.0687 _diffrn_reflns_limit_h_min -26 _diffrn_reflns_limit_h_max 24 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 1.97 _diffrn_reflns_theta_max 27.48 _reflns_number_total 17553 _reflns_number_gt 13065 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'COLLECT (Hooft, R.W.W., 1998)' _computing_cell_refinement 'DENZO (Otwinowski & Minor, 1997) & COLLECT' _computing_data_reduction 'DENZO & COLLECT' _computing_structure_solution 'SIR97 (Altomare et al., 1999)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'PLATON (Spek, 2009)' _computing_publication_material 'PLATON (Spek, 2009)' _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^)+(0.0000P)^2^+37.8596P] 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 17553 _refine_ls_number_parameters 795 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0853 _refine_ls_R_factor_gt 0.0541 _refine_ls_wR_factor_ref 0.1093 _refine_ls_wR_factor_gt 0.0946 _refine_ls_goodness_of_fit_ref 1.058 _refine_ls_restrained_S_all 1.058 _refine_ls_shift/su_max 0.001 _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 0.106468(12) -0.730670(14) 0.138502(13) 0.02520(7) Uani 1 1 d . . . N1 N 0.1921(2) -0.6886(3) 0.2610(2) 0.0418(12) Uani 1 1 d . . . C1 C 0.2033(2) -0.8216(3) 0.1066(3) 0.0283(11) Uani 1 1 d . . . C2 C 0.1445(3) -0.8280(3) 0.0475(3) 0.0280(11) Uani 1 1 d . . . C3 C 0.1384(2) -0.7649(3) 0.0112(3) 0.0298(11) Uani 1 1 d . . . H3 H 0.1031 -0.7541 -0.0295 0.036 Uiso 1 1 calc R . . C4 C 0.1919(2) -0.7203(3) 0.0434(3) 0.0291(11) Uani 1 1 d . . . C5 C 0.2302(2) -0.7560(3) 0.1021(3) 0.0282(11) Uani 1 1 d . . . H5 H 0.2693 -0.7383 0.1348 0.034 Uiso 1 1 calc R . . C6 C 0.2435(3) -0.8723(3) 0.1625(3) 0.0366(13) Uani 1 1 d . . . C7 C 0.2944(4) -0.9109(4) 0.1331(4) 0.074(3) Uani 1 1 d . . . H7A H 0.3230 -0.9395 0.1699 0.111 Uiso 1 1 calc R . . H7B H 0.3227 -0.8782 0.1167 0.111 Uiso 1 1 calc R . . H7C H 0.2701 -0.9396 0.0938 0.111 Uiso 1 1 calc R . . C8 C 0.2847(4) -0.8337(4) 0.2287(4) 0.072(2) Uani 1 1 d . . . H8A H 0.3062 -0.8666 0.2651 0.109 Uiso 1 1 calc R . . H8B H 0.2544 -0.8042 0.2461 0.109 Uiso 1 1 calc R . . H8C H 0.3194 -0.8059 0.2166 0.109 Uiso 1 1 calc R . . C9 C 0.2018(3) -0.9231(3) 0.1916(4) 0.0533(17) Uani 1 1 d . . . H9A H 0.1741 -0.9506 0.1531 0.080 Uiso 1 1 calc R . . H9B H 0.1724 -0.8984 0.2145 0.080 Uiso 1 1 calc R . . H9C H 0.2322 -0.9529 0.2257 0.080 Uiso 1 1 calc R . . C10 C 0.0971(3) -0.8876(3) 0.0179(3) 0.0334(12) Uani 1 1 d . . . C11 C 0.0508(3) -0.9067(3) 0.0630(3) 0.0499(16) Uani 1 1 d . . . H11A H 0.0781 -0.9195 0.1100 0.075 Uiso 1 1 calc R . . H11B H 0.0223 -0.9451 0.0416 0.075 Uiso 1 1 calc R . . H11C H 0.0222 -0.8676 0.0665 0.075 Uiso 1 1 calc R . . C12 C 0.0523(3) -0.8713(3) -0.0548(3) 0.0507(17) Uani 1 1 d . . . H12A H 0.0235 -0.8323 -0.0522 0.076 Uiso 1 1 calc R . . H12B H 0.0240 -0.9109 -0.0733 0.076 Uiso 1 1 calc R . . H12C H 0.0806 -0.8603 -0.0859 0.076 Uiso 1 1 calc R . . C13 C 0.1371(3) -0.9512(3) 0.0067(4) 0.0566(18) Uani 1 1 d . . . H13A H 0.1645 -0.9400 -0.0251 0.085 Uiso 1 1 calc R . . H13B H 0.1055 -0.9878 -0.0137 0.085 Uiso 1 1 calc R . . H13C H 0.1667 -0.9662 0.0519 0.085 Uiso 1 1 calc R . . C14 C 0.2135(3) -0.6551(3) 0.0125(3) 0.0316(12) Uani 1 1 d . . . C15 C 0.1549(3) -0.6230(3) -0.0434(3) 0.0474(16) Uani 1 1 d . . . H15A H 0.1358 -0.6567 -0.0800 0.071 Uiso 1 1 calc R . . H15B H 0.1716 -0.5838 -0.0644 0.071 Uiso 1 1 calc R . . H15C H 0.1199 -0.6080 -0.0217 0.071 Uiso 1 1 calc R . . C16 C 0.2699(3) -0.6747(3) -0.0215(4) 0.0512(17) Uani 1 1 d . . . H16A H 0.2530 -0.7093 -0.0576 0.077 Uiso 1 1 calc R . . H16B H 0.3087 -0.6928 0.0144 0.077 Uiso 1 1 calc R . . H16C H 0.2839 -0.6342 -0.0430 0.077 Uiso 1 1 calc R . . C17 C 0.2431(3) -0.6018(3) 0.0693(3) 0.0451(15) Uani 1 1 d . . . H17A H 0.2584 -0.5621 0.0479 0.068 Uiso 1 1 calc R . . H17B H 0.2814 -0.6215 0.1046 0.068 Uiso 1 1 calc R . . H17C H 0.2083 -0.5876 0.0918 0.068 Uiso 1 1 calc R . . C18 C -0.0298(2) -0.6765(3) 0.0950(3) 0.0250(10) Uani 1 1 d . . . C19 C 0.0062(3) -0.6363(3) 0.1548(3) 0.0276(11) Uani 1 1 d . . . C20 C 0.0180(2) -0.6807(2) 0.2134(3) 0.0257(10) Uani 1 1 d . . . H20 H 0.0408 -0.6680 0.2601 0.031 Uiso 1 1 calc R . . C21 C -0.0082(2) -0.7455(2) 0.1935(2) 0.0234(10) Uani 1 1 d . . . C22 C -0.0373(2) -0.7422(3) 0.1204(2) 0.0255(10) Uani 1 1 d . . . H22 H -0.0591 -0.7791 0.0921 0.031 Uiso 1 1 calc R . . C23 C -0.0694(3) -0.6575(3) 0.0191(3) 0.0350(13) Uani 1 1 d . . . C24 C -0.1375(3) -0.6245(4) 0.0193(3) 0.0503(17) Uani 1 1 d . . . H24A H -0.1291 -0.5839 0.0491 0.075 Uiso 1 1 calc R . . H24B H -0.1645 -0.6571 0.0376 0.075 Uiso 1 1 calc R . . H24C H -0.1620 -0.6116 -0.0286 0.075 Uiso 1 1 calc R . . C25 C -0.0868(3) -0.7219(3) -0.0266(3) 0.0467(15) Uani 1 1 d . . . H25A H -0.1173 -0.7508 -0.0089 0.070 Uiso 1 1 calc R . . H25B H -0.0452 -0.7471 -0.0248 0.070 Uiso 1 1 calc R . . H25C H -0.1088 -0.7088 -0.0752 0.070 Uiso 1 1 calc R . . C26 C -0.0321(3) -0.6106(3) -0.0194(3) 0.0446(15) Uani 1 1 d . . . H26A H -0.0597 -0.6038 -0.0677 0.067 Uiso 1 1 calc R . . H26B H 0.0112 -0.6313 -0.0198 0.067 Uiso 1 1 calc R . . H26C H -0.0238 -0.5666 0.0047 0.067 Uiso 1 1 calc R . . C27 C 0.0328(3) -0.5621(3) 0.1632(3) 0.0378(13) Uani 1 1 d . . . C28 C 0.0904(3) -0.5536(3) 0.1282(4) 0.0489(17) Uani 1 1 d . . . H28A H 0.1057 -0.5062 0.1325 0.073 Uiso 1 1 calc R . . H28B H 0.0740 -0.5658 0.0784 0.073 Uiso 1 1 calc R . . H28C H 0.1280 -0.5835 0.1512 0.073 Uiso 1 1 calc R . . C29 C 0.0636(4) -0.5446(3) 0.2403(3) 0.0520(17) Uani 1 1 d . . . H29A H 0.0286 -0.5470 0.2653 0.078 Uiso 1 1 calc R . . H29B H 0.0825 -0.4985 0.2442 0.078 Uiso 1 1 calc R . . H29C H 0.0997 -0.5772 0.2611 0.078 Uiso 1 1 calc R . . C30 C -0.0235(3) -0.5099(3) 0.1344(4) 0.0521(17) Uani 1 1 d . . . H30A H -0.0595 -0.5161 0.1576 0.078 Uiso 1 1 calc R . . H30B H -0.0420 -0.5165 0.0838 0.078 Uiso 1 1 calc R . . H30C H -0.0051 -0.4637 0.1435 0.078 Uiso 1 1 calc R . . C31 C -0.0091(3) -0.8056(3) 0.2409(3) 0.0302(12) Uani 1 1 d . . . C32 C 0.0561(3) -0.8472(3) 0.2515(3) 0.0377(13) Uani 1 1 d . . . H32A H 0.0585 -0.8658 0.2063 0.057 Uiso 1 1 calc R . . H32B H 0.0563 -0.8846 0.2843 0.057 Uiso 1 1 calc R . . H32C H 0.0953 -0.8177 0.2706 0.057 Uiso 1 1 calc R . . C33 C -0.0129(4) -0.7817(3) 0.3134(3) 0.0496(17) Uani 1 1 d . . . H33A H 0.0263 -0.7531 0.3347 0.074 Uiso 1 1 calc R . . H33B H -0.0131 -0.8214 0.3433 0.074 Uiso 1 1 calc R . . H33C H -0.0544 -0.7554 0.3084 0.074 Uiso 1 1 calc R . . C34 C -0.0691(3) -0.8513(3) 0.2096(4) 0.057(2) Uani 1 1 d . . . H34A H -0.1105 -0.8241 0.1975 0.085 Uiso 1 1 calc R . . H34B H -0.0723 -0.8863 0.2439 0.085 Uiso 1 1 calc R . . H34C H -0.0631 -0.8733 0.1673 0.085 Uiso 1 1 calc R . . C35 C 0.2450(3) -0.6518(4) 0.2569(3) 0.0475(16) Uani 1 1 d . . . H35 H 0.2532 -0.6474 0.2123 0.057 Uiso 1 1 calc R . . C36 C 0.2883(3) -0.6198(3) 0.3124(3) 0.0465(16) Uani 1 1 d . . . H36 H 0.3255 -0.5947 0.3058 0.056 Uiso 1 1 calc R . . C37 C 0.2778(3) -0.6240(3) 0.3781(3) 0.0434(15) Uani 1 1 d . . . C38 C 0.2236(3) -0.6622(3) 0.3837(3) 0.0414(14) Uani 1 1 d . . . H38 H 0.2143 -0.6671 0.4278 0.050 Uiso 1 1 calc R . . C39 C 0.1828(3) -0.6933(3) 0.3253(3) 0.0383(13) Uani 1 1 d . . . H39 H 0.1458 -0.7196 0.3308 0.046 Uiso 1 1 calc R . . C40 C 0.3239(4) -0.5885(4) 0.4400(4) 0.069(2) Uani 1 1 d . . . H40A H 0.3235 -0.5394 0.4308 0.104 Uiso 1 1 calc R . . H40B H 0.3700 -0.6060 0.4478 0.104 Uiso 1 1 calc R . . H40C H 0.3084 -0.5968 0.4818 0.104 Uiso 1 1 calc R . . Sm2 Sm 0.381618(12) -0.253404(14) 0.390145(14) 0.02580(7) Uani 1 1 d . . . N2 N 0.2718(2) -0.1930(2) 0.3096(2) 0.0350(11) Uani 1 1 d . . . C41 C 0.3325(3) -0.3821(3) 0.3237(3) 0.0266(11) Uani 1 1 d . . . C42 C 0.3992(3) -0.3963(2) 0.3688(3) 0.0277(11) Uani 1 1 d . . . C43 C 0.3935(3) -0.3900(3) 0.4397(3) 0.0296(11) Uani 1 1 d . . . H43 H 0.4296 -0.3965 0.4808 0.036 Uiso 1 1 calc R . . C44 C 0.3273(3) -0.3730(3) 0.4393(3) 0.0287(11) Uani 1 1 d . . . C45 C 0.2911(3) -0.3673(3) 0.3683(3) 0.0294(11) Uani 1 1 d . . . H45 H 0.2448 -0.3550 0.3523 0.035 Uiso 1 1 calc R . . C46 C 0.3033(3) -0.3835(3) 0.2438(3) 0.0341(12) Uani 1 1 d . . . C47 C 0.2271(3) -0.3688(3) 0.2230(3) 0.0432(15) Uani 1 1 d . . . H47A H 0.2040 -0.4038 0.2431 0.065 Uiso 1 1 calc R . . H47B H 0.2097 -0.3693 0.1718 0.065 Uiso 1 1 calc R . . H47C H 0.2190 -0.3240 0.2409 0.065 Uiso 1 1 calc R . . C48 C 0.3343(3) -0.3286(3) 0.2070(3) 0.0414(14) Uani 1 1 d . . . H48A H 0.3249 -0.2835 0.2232 0.062 Uiso 1 1 calc R . . H48B H 0.3146 -0.3319 0.1562 0.062 Uiso 1 1 calc R . . H48C H 0.3833 -0.3354 0.2181 0.062 Uiso 1 1 calc R . . C49 C 0.3101(3) -0.4538(3) 0.2122(3) 0.0470(16) Uani 1 1 d . . . H49A H 0.3578 -0.4671 0.2246 0.071 Uiso 1 1 calc R . . H49B H 0.2924 -0.4517 0.1610 0.071 Uiso 1 1 calc R . . H49C H 0.2844 -0.4875 0.2308 0.071 Uiso 1 1 calc R . . C50 C 0.4645(3) -0.4271(3) 0.3579(3) 0.0300(11) Uani 1 1 d . . . C51 C 0.4810(3) -0.4078(3) 0.2891(3) 0.0432(15) Uani 1 1 d . . . H51A H 0.4453 -0.4247 0.2492 0.065 Uiso 1 1 calc R . . H51B H 0.5243 -0.4283 0.2884 0.065 Uiso 1 1 calc R . . H51C H 0.4841 -0.3582 0.2860 0.065 Uiso 1 1 calc R . . C52 C 0.4607(3) -0.5053(3) 0.3622(3) 0.0427(14) Uani 1 1 d . . . H52A H 0.4562 -0.5185 0.4084 0.064 Uiso 1 1 calc R . . H52B H 0.5020 -0.5254 0.3552 0.064 Uiso 1 1 calc R . . H52C H 0.4215 -0.5219 0.3258 0.064 Uiso 1 1 calc R . . C53 C 0.5264(3) -0.4047(3) 0.4175(3) 0.0398(14) Uani 1 1 d . . . H53A H 0.5302 -0.3550 0.4175 0.060 Uiso 1 1 calc R . . H53B H 0.5674 -0.4251 0.4100 0.060 Uiso 1 1 calc R . . H53C H 0.5208 -0.4200 0.4626 0.060 Uiso 1 1 calc R . . C54 C 0.2982(3) -0.3671(3) 0.5020(3) 0.0319(12) Uani 1 1 d . . . C55 C 0.3483(4) -0.3943(4) 0.5683(3) 0.067(2) Uani 1 1 d . . . H55A H 0.3901 -0.3677 0.5780 0.101 Uiso 1 1 calc R . . H55B H 0.3582 -0.4422 0.5614 0.101 Uiso 1 1 calc R . . H55C H 0.3287 -0.3905 0.6079 0.101 Uiso 1 1 calc R . . C56 C 0.2341(4) -0.4089(5) 0.4883(4) 0.077(3) Uani 1 1 d . . . H56A H 0.2162 -0.4067 0.5293 0.116 Uiso 1 1 calc R . . H56B H 0.2441 -0.4563 0.4794 0.116 Uiso 1 1 calc R . . H56C H 0.2005 -0.3907 0.4472 0.116 Uiso 1 1 calc R . . C57 C 0.2818(5) -0.2941(4) 0.5146(4) 0.072(2) Uani 1 1 d . . . H57A H 0.2457 -0.2776 0.4747 0.107 Uiso 1 1 calc R . . H57B H 0.3221 -0.2659 0.5200 0.107 Uiso 1 1 calc R . . H57C H 0.2668 -0.2913 0.5574 0.107 Uiso 1 1 calc R . . C58 C 0.4777(3) -0.1714(3) 0.4878(3) 0.0300(11) Uani 1 1 d . . . C59 C 0.4276(3) -0.1230(3) 0.4510(3) 0.0305(12) Uani 1 1 d . . . C60 C 0.4330(3) -0.1197(3) 0.3813(3) 0.0290(11) Uani 1 1 d . . . H60 H 0.4053 -0.0923 0.3451 0.035 Uiso 1 1 calc R . . C61 C 0.4856(3) -0.1628(3) 0.3731(3) 0.0290(11) Uani 1 1 d . . . C62 C 0.5117(2) -0.1949(3) 0.4381(3) 0.0269(11) Uani 1 1 d . . . H62 H 0.5470 -0.2276 0.4478 0.032 Uiso 1 1 calc R . . C63 C 0.5092(3) -0.1900(3) 0.5660(3) 0.0366(13) Uani 1 1 d . . . C64 C 0.5637(3) -0.1360(4) 0.5980(3) 0.0552(18) Uani 1 1 d . . . H64A H 0.5425 -0.0910 0.5953 0.083 Uiso 1 1 calc R . . H64B H 0.5978 -0.1354 0.5718 0.083 Uiso 1 1 calc R . . H64C H 0.5854 -0.1473 0.6472 0.083 Uiso 1 1 calc R . . C65 C 0.5433(3) -0.2598(4) 0.5736(3) 0.0537(17) Uani 1 1 d . . . H65A H 0.5609 -0.2710 0.6234 0.080 Uiso 1 1 calc R . . H65B H 0.5806 -0.2589 0.5517 0.080 Uiso 1 1 calc R . . H65C H 0.5103 -0.2943 0.5505 0.080 Uiso 1 1 calc R . . C66 C 0.4595(3) -0.1913(4) 0.6114(3) 0.0496(17) Uani 1 1 d . . . H66A H 0.4387 -0.1463 0.6106 0.074 Uiso 1 1 calc R . . H66B H 0.4838 -0.2031 0.6597 0.074 Uiso 1 1 calc R . . H66C H 0.4244 -0.2253 0.5928 0.074 Uiso 1 1 calc R . . C67 C 0.3772(3) -0.0767(3) 0.4749(3) 0.0352(13) Uani 1 1 d . . . C68 C 0.4139(3) -0.0276(3) 0.5332(3) 0.0434(15) Uani 1 1 d . . . H68A H 0.3812 0.0040 0.5438 0.065 Uiso 1 1 calc R . . H68B H 0.4479 -0.0018 0.5176 0.065 Uiso 1 1 calc R . . H68C H 0.4361 -0.0536 0.5754 0.065 Uiso 1 1 calc R . . C69 C 0.3236(3) -0.1163(3) 0.4982(3) 0.0424(15) Uani 1 1 d . . . H69A H 0.2931 -0.0844 0.5123 0.064 Uiso 1 1 calc R . . H69B H 0.3454 -0.1456 0.5381 0.064 Uiso 1 1 calc R . . H69C H 0.2977 -0.1446 0.4594 0.064 Uiso 1 1 calc R . . C70 C 0.3385(3) -0.0317(3) 0.4139(3) 0.0430(15) Uani 1 1 d . . . H70A H 0.3120 -0.0605 0.3759 0.064 Uiso 1 1 calc R . . H70B H 0.3705 -0.0045 0.3968 0.064 Uiso 1 1 calc R . . H70C H 0.3080 -0.0014 0.4302 0.064 Uiso 1 1 calc R . . C71 C 0.5165(3) -0.1606(3) 0.3120(3) 0.0292(11) Uani 1 1 d . . . C72 C 0.4625(3) -0.1605(3) 0.2414(3) 0.0415(14) Uani 1 1 d . . . H72A H 0.4843 -0.1587 0.2033 0.062 Uiso 1 1 calc R . . H72B H 0.4332 -0.1207 0.2387 0.062 Uiso 1 1 calc R . . H72C H 0.4353 -0.2021 0.2371 0.062 Uiso 1 1 calc R . . C73 C 0.5580(3) -0.0951(3) 0.3174(3) 0.0445(15) Uani 1 1 d . . . H73A H 0.5901 -0.0922 0.3640 0.067 Uiso 1 1 calc R . . H73B H 0.5277 -0.0557 0.3100 0.067 Uiso 1 1 calc R . . H73C H 0.5828 -0.0955 0.2816 0.067 Uiso 1 1 calc R . . C74 C 0.5642(3) -0.2199(3) 0.3140(3) 0.0429(14) Uani 1 1 d . . . H74A H 0.6014 -0.2176 0.3571 0.064 Uiso 1 1 calc R . . H74B H 0.5823 -0.2177 0.2732 0.064 Uiso 1 1 calc R . . H74C H 0.5397 -0.2628 0.3131 0.064 Uiso 1 1 calc R . . C75 C 0.2126(3) -0.1935(3) 0.3254(3) 0.0330(12) Uani 1 1 d . . . H75 H 0.2093 -0.2203 0.3642 0.040 Uiso 1 1 calc R . . C76 C 0.1568(3) -0.1582(3) 0.2894(3) 0.0373(13) Uani 1 1 d . . . H76 H 0.1163 -0.1603 0.3037 0.045 Uiso 1 1 calc R . . C77 C 0.1595(3) -0.1191(3) 0.2317(3) 0.0394(14) Uani 1 1 d . . . C78 C 0.2202(3) -0.1187(3) 0.2146(3) 0.0393(14) Uani 1 1 d . . . H78 H 0.2246 -0.0933 0.1753 0.047 Uiso 1 1 calc R . . C79 C 0.2746(3) -0.1552(3) 0.2548(3) 0.0387(13) Uani 1 1 d . . . H79 H 0.3161 -0.1532 0.2425 0.046 Uiso 1 1 calc R . . C80 C 0.0996(3) -0.0791(4) 0.1916(4) 0.067(2) Uani 1 1 d . . . H80A H 0.1006 -0.0338 0.2126 0.101 Uiso 1 1 calc R . . H80B H 0.0581 -0.1027 0.1933 0.101 Uiso 1 1 calc R . . H80C H 0.1008 -0.0746 0.1427 0.101 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 0.02174(12) 0.02880(14) 0.02492(13) -0.00112(11) 0.00612(10) -0.00115(10) N1 0.032(3) 0.055(3) 0.033(3) -0.007(2) 0.002(2) -0.010(2) C1 0.022(2) 0.028(3) 0.035(3) 0.003(2) 0.009(2) 0.005(2) C2 0.029(3) 0.028(3) 0.029(3) -0.002(2) 0.011(2) 0.004(2) C3 0.026(2) 0.041(3) 0.021(2) -0.002(2) 0.006(2) 0.004(2) C4 0.023(2) 0.036(3) 0.031(3) 0.000(2) 0.011(2) 0.005(2) C5 0.021(2) 0.032(3) 0.032(3) -0.002(2) 0.006(2) -0.005(2) C6 0.025(3) 0.038(3) 0.042(3) 0.002(3) 0.002(2) 0.008(2) C7 0.054(4) 0.093(6) 0.081(6) 0.038(5) 0.028(4) 0.047(4) C8 0.066(5) 0.057(5) 0.068(5) 0.017(4) -0.026(4) -0.010(4) C9 0.045(4) 0.053(4) 0.059(4) 0.019(3) 0.009(3) 0.008(3) C10 0.038(3) 0.028(3) 0.034(3) -0.008(2) 0.007(2) -0.001(2) C11 0.050(4) 0.053(4) 0.050(4) -0.010(3) 0.019(3) -0.017(3) C12 0.058(4) 0.044(4) 0.041(4) -0.009(3) -0.001(3) -0.009(3) C13 0.055(4) 0.047(4) 0.066(5) -0.017(3) 0.013(4) 0.004(3) C14 0.028(3) 0.036(3) 0.033(3) 0.001(2) 0.011(2) -0.003(2) C15 0.046(4) 0.047(4) 0.049(4) 0.012(3) 0.012(3) -0.010(3) C16 0.055(4) 0.055(4) 0.056(4) 0.000(3) 0.035(3) -0.006(3) C17 0.049(4) 0.044(4) 0.046(4) -0.002(3) 0.019(3) -0.020(3) C18 0.023(2) 0.029(3) 0.024(3) 0.008(2) 0.008(2) 0.007(2) C19 0.030(3) 0.023(3) 0.034(3) 0.003(2) 0.015(2) 0.004(2) C20 0.031(3) 0.025(3) 0.024(3) -0.001(2) 0.012(2) -0.001(2) C21 0.025(2) 0.020(2) 0.027(2) 0.005(2) 0.0098(19) 0.0013(19) C22 0.022(2) 0.027(3) 0.029(3) 0.000(2) 0.0084(19) -0.0003(19) C23 0.032(3) 0.045(4) 0.030(3) 0.013(2) 0.013(2) 0.011(2) C24 0.033(3) 0.076(5) 0.042(4) 0.016(3) 0.010(3) 0.021(3) C25 0.041(3) 0.065(5) 0.031(3) 0.005(3) 0.006(3) 0.004(3) C26 0.050(4) 0.050(4) 0.038(3) 0.015(3) 0.020(3) 0.007(3) C27 0.049(3) 0.017(3) 0.052(4) 0.006(2) 0.021(3) 0.000(2) C28 0.051(4) 0.029(3) 0.077(5) 0.006(3) 0.033(4) -0.006(3) C29 0.073(5) 0.024(3) 0.062(4) -0.013(3) 0.025(4) -0.020(3) C30 0.063(4) 0.028(3) 0.074(5) 0.006(3) 0.033(4) 0.011(3) C31 0.031(3) 0.029(3) 0.032(3) 0.010(2) 0.012(2) -0.003(2) C32 0.041(3) 0.031(3) 0.040(3) 0.008(3) 0.009(3) 0.005(2) C33 0.075(5) 0.040(4) 0.044(4) 0.014(3) 0.035(3) 0.013(3) C34 0.041(4) 0.043(4) 0.078(5) 0.033(4) 0.003(3) -0.012(3) C35 0.044(4) 0.068(5) 0.032(3) 0.005(3) 0.012(3) -0.019(3) C36 0.038(3) 0.057(4) 0.045(4) -0.004(3) 0.012(3) -0.019(3) C37 0.040(3) 0.055(4) 0.034(3) -0.012(3) 0.007(3) -0.010(3) C38 0.039(3) 0.052(4) 0.033(3) 0.001(3) 0.009(3) -0.001(3) C39 0.036(3) 0.046(4) 0.034(3) -0.001(3) 0.011(2) -0.014(3) C40 0.055(4) 0.098(6) 0.053(5) -0.032(4) 0.011(4) -0.028(4) Sm2 0.02368(12) 0.02518(14) 0.02799(14) 0.00024(11) 0.00616(10) -0.00056(10) N2 0.029(2) 0.033(3) 0.039(3) -0.001(2) 0.004(2) -0.0016(19) C41 0.029(3) 0.027(3) 0.024(3) -0.001(2) 0.008(2) -0.004(2) C42 0.029(3) 0.020(3) 0.035(3) 0.000(2) 0.011(2) 0.000(2) C43 0.029(3) 0.028(3) 0.029(3) 0.004(2) 0.004(2) -0.003(2) C44 0.033(3) 0.025(3) 0.027(3) 0.003(2) 0.007(2) -0.002(2) C45 0.026(3) 0.030(3) 0.033(3) 0.004(2) 0.009(2) -0.003(2) C46 0.036(3) 0.036(3) 0.027(3) 0.000(2) 0.004(2) 0.001(2) C47 0.037(3) 0.059(4) 0.026(3) -0.004(3) -0.004(2) 0.001(3) C48 0.053(4) 0.036(3) 0.037(3) 0.002(3) 0.016(3) 0.003(3) C49 0.059(4) 0.040(4) 0.037(3) -0.014(3) 0.005(3) -0.001(3) C50 0.029(3) 0.033(3) 0.030(3) -0.003(2) 0.009(2) 0.005(2) C51 0.041(3) 0.053(4) 0.041(3) -0.008(3) 0.021(3) -0.003(3) C52 0.034(3) 0.037(3) 0.057(4) -0.003(3) 0.011(3) 0.003(3) C53 0.024(3) 0.048(4) 0.048(4) -0.007(3) 0.011(3) -0.002(2) C54 0.034(3) 0.036(3) 0.028(3) 0.004(2) 0.010(2) -0.002(2) C55 0.065(5) 0.109(7) 0.032(4) 0.023(4) 0.020(3) 0.022(4) C56 0.080(6) 0.107(7) 0.061(5) -0.026(5) 0.045(4) -0.051(5) C57 0.124(7) 0.042(4) 0.067(5) 0.003(4) 0.057(5) 0.017(4) C58 0.029(3) 0.034(3) 0.025(3) -0.006(2) 0.005(2) -0.006(2) C59 0.031(3) 0.028(3) 0.034(3) -0.004(2) 0.013(2) -0.003(2) C60 0.028(3) 0.028(3) 0.030(3) -0.003(2) 0.006(2) -0.008(2) C61 0.031(3) 0.025(3) 0.033(3) -0.003(2) 0.011(2) -0.007(2) C62 0.026(2) 0.028(3) 0.029(3) -0.002(2) 0.011(2) -0.002(2) C63 0.033(3) 0.047(4) 0.029(3) -0.005(2) 0.008(2) -0.008(3) C64 0.041(4) 0.083(5) 0.037(4) -0.008(3) 0.002(3) -0.018(3) C65 0.064(4) 0.067(5) 0.026(3) 0.012(3) 0.005(3) 0.009(4) C66 0.053(4) 0.068(5) 0.031(3) 0.002(3) 0.016(3) -0.006(3) C67 0.035(3) 0.029(3) 0.046(3) -0.008(2) 0.018(3) -0.006(2) C68 0.044(3) 0.036(3) 0.054(4) -0.020(3) 0.020(3) -0.007(3) C69 0.033(3) 0.047(4) 0.053(4) -0.008(3) 0.020(3) -0.006(3) C70 0.046(3) 0.032(3) 0.056(4) -0.004(3) 0.022(3) 0.008(3) C71 0.030(3) 0.029(3) 0.032(3) 0.002(2) 0.013(2) 0.004(2) C72 0.032(3) 0.061(4) 0.031(3) -0.005(3) 0.009(2) -0.001(3) C73 0.050(4) 0.049(4) 0.041(3) -0.005(3) 0.023(3) -0.016(3) C74 0.042(3) 0.045(4) 0.048(4) 0.000(3) 0.024(3) 0.004(3) C75 0.032(3) 0.028(3) 0.038(3) -0.003(2) 0.007(2) -0.006(2) C76 0.024(3) 0.041(3) 0.046(3) 0.002(3) 0.008(2) 0.000(2) C77 0.028(3) 0.037(3) 0.049(4) 0.010(3) 0.003(3) -0.003(2) C78 0.038(3) 0.041(4) 0.038(3) 0.014(3) 0.009(3) -0.004(3) C79 0.031(3) 0.037(3) 0.049(4) -0.002(3) 0.012(3) 0.002(2) C80 0.033(4) 0.083(6) 0.080(5) 0.040(5) 0.006(4) 0.005(3) _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 N1 2.710(5) . ? Sm1 C20 2.821(5) . ? Sm1 C19 2.857(5) . ? Sm1 C3 2.857(5) . ? Sm1 C1 2.872(5) . ? Sm1 C21 2.872(4) . ? Sm1 C5 2.872(5) . ? Sm1 C2 2.880(5) . ? Sm1 C22 2.890(4) . ? Sm1 C18 2.900(5) . ? Sm1 C4 2.913(5) . ? N1 C35 1.327(7) . ? N1 C39 1.342(7) . ? C1 C5 1.416(7) . ? C1 C2 1.442(7) . ? C1 C6 1.550(7) . ? C2 C3 1.422(7) . ? C2 C10 1.533(7) . ? C3 C4 1.414(7) . ? C3 H3 0.9500 . ? C4 C5 1.402(7) . ? C4 C14 1.537(7) . ? C5 H5 0.9500 . ? C6 C9 1.526(8) . ? C6 C7 1.532(8) . ? C6 C8 1.551(9) . ? C7 H7A 0.9800 . ? C7 H7B 0.9800 . ? C7 H7C 0.9800 . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C10 C12 1.518(8) . ? C10 C11 1.520(8) . ? C10 C13 1.545(8) . ? C11 H11A 0.9800 . ? C11 H11B 0.9800 . ? C11 H11C 0.9800 . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? C13 H13A 0.9800 . ? C13 H13B 0.9800 . ? C13 H13C 0.9800 . ? C14 C15 1.533(8) . ? C14 C17 1.538(8) . ? C14 C16 1.542(7) . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 0.9800 . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C18 C22 1.409(7) . ? C18 C19 1.447(7) . ? C18 C23 1.549(7) . ? C19 C20 1.420(7) . ? C19 C27 1.549(7) . ? C20 C21 1.397(7) . ? C20 H20 0.9500 . ? C21 C22 1.410(6) . ? C21 C31 1.512(6) . ? C22 H22 0.9500 . ? C23 C26 1.530(7) . ? C23 C25 1.539(8) . ? C23 C24 1.545(7) . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C24 H24C 0.9800 . ? C25 H25A 0.9800 . ? C25 H25B 0.9800 . ? C25 H25C 0.9800 . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? C27 C29 1.525(8) . ? C27 C28 1.537(8) . ? C27 C30 1.537(8) . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? C29 H29A 0.9800 . ? C29 H29B 0.9800 . ? C29 H29C 0.9800 . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C30 H30C 0.9800 . ? C31 C34 1.515(8) . ? C31 C33 1.533(8) . ? C31 C32 1.536(7) . ? C32 H32A 0.9800 . ? C32 H32B 0.9800 . ? C32 H32C 0.9800 . ? C33 H33A 0.9800 . ? C33 H33B 0.9800 . ? C33 H33C 0.9800 . ? C34 H34A 0.9800 . ? C34 H34B 0.9800 . ? C34 H34C 0.9800 . ? C35 C36 1.365(8) . ? C35 H35 0.9500 . ? C36 C37 1.378(8) . ? C36 H36 0.9500 . ? C37 C38 1.375(8) . ? C37 C40 1.502(8) . ? C38 C39 1.372(8) . ? C38 H38 0.9500 . ? C39 H39 0.9500 . ? C40 H40A 0.9800 . ? C40 H40B 0.9800 . ? C40 H40C 0.9800 . ? Sm2 N2 2.663(4) . ? Sm2 C62 2.828(5) . ? Sm2 C43 2.844(5) . ? Sm2 C60 2.855(5) . ? Sm2 C58 2.856(5) . ? Sm2 C45 2.867(5) . ? Sm2 C61 2.873(5) . ? Sm2 C42 2.875(5) . ? Sm2 C59 2.878(5) . ? Sm2 C44 2.883(5) . ? Sm2 C41 2.901(5) . ? N2 C79 1.331(7) . ? N2 C75 1.336(6) . ? C41 C45 1.415(7) . ? C41 C42 1.444(7) . ? C41 C46 1.533(7) . ? C42 C43 1.446(7) . ? C42 C50 1.543(7) . ? C43 C44 1.398(7) . ? C43 H43 0.9500 . ? C44 C45 1.405(7) . ? C44 C54 1.526(7) . ? C45 H45 0.9500 . ? C46 C47 1.534(7) . ? C46 C48 1.535(8) . ? C46 C49 1.540(8) . ? C47 H47A 0.9800 . ? C47 H47B 0.9800 . ? C47 H47C 0.9800 . ? C48 H48A 0.9800 . ? C48 H48B 0.9800 . ? C48 H48C 0.9800 . ? C49 H49A 0.9800 . ? C49 H49B 0.9800 . ? C49 H49C 0.9800 . ? C50 C51 1.539(7) . ? C50 C52 1.543(8) . ? C50 C53 1.544(7) . ? C51 H51A 0.9800 . ? C51 H51B 0.9800 . ? C51 H51C 0.9800 . ? C52 H52A 0.9800 . ? C52 H52B 0.9800 . ? C52 H52C 0.9800 . ? C53 H53A 0.9800 . ? C53 H53B 0.9800 . ? C53 H53C 0.9800 . ? C54 C57 1.510(8) . ? C54 C56 1.513(8) . ? C54 C55 1.528(8) . ? C55 H55A 0.9800 . ? C55 H55B 0.9800 . ? C55 H55C 0.9800 . ? C56 H56A 0.9800 . ? C56 H56B 0.9800 . ? C56 H56C 0.9800 . ? C57 H57A 0.9800 . ? C57 H57B 0.9800 . ? C57 H57C 0.9800 . ? C58 C62 1.430(7) . ? C58 C59 1.445(7) . ? C58 C63 1.552(7) . ? C59 C60 1.418(7) . ? C59 C67 1.547(7) . ? C60 C61 1.419(7) . ? C60 H60 0.9500 . ? C61 C62 1.402(7) . ? C61 C71 1.514(7) . ? C62 H62 0.9500 . ? C63 C65 1.530(9) . ? C63 C66 1.535(7) . ? C63 C64 1.547(8) . ? C64 H64A 0.9800 . ? C64 H64B 0.9800 . ? C64 H64C 0.9800 . ? C65 H65A 0.9800 . ? C65 H65B 0.9800 . ? C65 H65C 0.9800 . ? C66 H66A 0.9800 . ? C66 H66B 0.9800 . ? C66 H66C 0.9800 . ? C67 C69 1.523(7) . ? C67 C70 1.533(8) . ? C67 C68 1.536(7) . ? C68 H68A 0.9800 . ? C68 H68B 0.9800 . ? C68 H68C 0.9800 . ? C69 H69A 0.9800 . ? C69 H69B 0.9800 . ? C69 H69C 0.9800 . ? C70 H70A 0.9800 . ? C70 H70B 0.9800 . ? C70 H70C 0.9800 . ? C71 C74 1.517(7) . ? C71 C72 1.530(7) . ? C71 C73 1.532(7) . ? C72 H72A 0.9800 . ? C72 H72B 0.9800 . ? C72 H72C 0.9800 . ? C73 H73A 0.9800 . ? C73 H73B 0.9800 . ? C73 H73C 0.9800 . ? C74 H74A 0.9800 . ? C74 H74B 0.9800 . ? C74 H74C 0.9800 . ? C75 C76 1.365(7) . ? C75 H75 0.9500 . ? C76 C77 1.391(8) . ? C76 H76 0.9500 . ? C77 C78 1.380(8) . ? C77 C80 1.495(8) . ? C78 C79 1.384(8) . ? C78 H78 0.9500 . ? C79 H79 0.9500 . ? C80 H80A 0.9800 . ? C80 H80B 0.9800 . ? C80 H80C 0.9800 . ? 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 N1 Sm1 C20 77.15(15) . . ? N1 Sm1 C19 90.79(15) . . ? C20 Sm1 C19 28.96(14) . . ? N1 Sm1 C3 127.82(14) . . ? C20 Sm1 C3 152.15(14) . . ? C19 Sm1 C3 126.88(15) . . ? N1 Sm1 C1 93.81(15) . . ? C20 Sm1 C1 156.70(14) . . ? C19 Sm1 C1 173.89(15) . . ? C3 Sm1 C1 47.02(15) . . ? N1 Sm1 C21 95.23(14) . . ? C20 Sm1 C21 28.39(13) . . ? C19 Sm1 C21 47.90(14) . . ? C3 Sm1 C21 136.29(14) . . ? C1 Sm1 C21 135.36(14) . . ? N1 Sm1 C5 82.76(14) . . ? C20 Sm1 C5 159.39(14) . . ? C19 Sm1 C5 149.04(14) . . ? C3 Sm1 C5 45.88(14) . . ? C1 Sm1 C5 28.53(14) . . ? C21 Sm1 C5 162.58(14) . . ? N1 Sm1 C2 122.84(15) . . ? C20 Sm1 C2 152.30(14) . . ? C19 Sm1 C2 146.07(15) . . ? C3 Sm1 C2 28.70(14) . . ? C1 Sm1 C2 29.04(14) . . ? C21 Sm1 C2 124.22(14) . . ? C5 Sm1 C2 46.91(14) . . ? N1 Sm1 C22 121.86(14) . . ? C20 Sm1 C22 46.11(14) . . ? C19 Sm1 C22 47.05(14) . . ? C3 Sm1 C22 110.29(14) . . ? C1 Sm1 C22 132.22(14) . . ? C21 Sm1 C22 28.33(13) . . ? C5 Sm1 C22 154.51(14) . . ? C2 Sm1 C22 108.31(14) . . ? N1 Sm1 C18 119.56(15) . . ? C20 Sm1 C18 47.02(14) . . ? C19 Sm1 C18 29.11(14) . . ? C3 Sm1 C18 105.13(14) . . ? C1 Sm1 C18 146.62(15) . . ? C21 Sm1 C18 47.34(13) . . ? C5 Sm1 C18 147.13(14) . . ? C2 Sm1 C18 117.60(14) . . ? C22 Sm1 C18 28.16(13) . . ? N1 Sm1 C4 101.49(14) . . ? C20 Sm1 C4 154.95(15) . . ? C19 Sm1 C4 127.54(14) . . ? C3 Sm1 C4 28.34(14) . . ? C1 Sm1 C4 47.47(14) . . ? C21 Sm1 C4 162.91(14) . . ? C5 Sm1 C4 28.04(14) . . ? C2 Sm1 C4 47.63(15) . . ? C22 Sm1 C4 134.65(14) . . ? C18 Sm1 C4 119.14(13) . . ? C35 N1 C39 115.3(5) . . ? C35 N1 Sm1 117.0(4) . . ? C39 N1 Sm1 127.1(4) . . ? C5 C1 C2 106.5(4) . . ? C5 C1 C6 119.2(5) . . ? C2 C1 C6 133.7(5) . . ? C5 C1 Sm1 75.8(3) . . ? C2 C1 Sm1 75.8(3) . . ? C6 C1 Sm1 120.6(3) . . ? C3 C2 C1 105.9(4) . . ? C3 C2 C10 120.9(5) . . ? C1 C2 C10 133.0(5) . . ? C3 C2 Sm1 74.8(3) . . ? C1 C2 Sm1 75.2(3) . . ? C10 C2 Sm1 119.6(3) . . ? C4 C3 C2 111.2(5) . . ? C4 C3 Sm1 78.0(3) . . ? C2 C3 Sm1 76.5(3) . . ? C4 C3 H3 124.4 . . ? C2 C3 H3 124.4 . . ? Sm1 C3 H3 112.9 . . ? C5 C4 C3 104.9(5) . . ? C5 C4 C14 126.1(5) . . ? C3 C4 C14 127.5(5) . . ? C5 C4 Sm1 74.4(3) . . ? C3 C4 Sm1 73.6(3) . . ? C14 C4 Sm1 127.4(3) . . ? C4 C5 C1 111.5(4) . . ? C4 C5 Sm1 77.6(3) . . ? C1 C5 Sm1 75.7(3) . . ? C4 C5 H5 124.3 . . ? C1 C5 H5 124.3 . . ? Sm1 C5 H5 114.2 . . ? C9 C6 C7 109.5(6) . . ? C9 C6 C1 116.4(4) . . ? C7 C6 C1 109.4(5) . . ? C9 C6 C8 103.6(5) . . ? C7 C6 C8 106.9(6) . . ? C1 C6 C8 110.6(5) . . ? C6 C7 H7A 109.5 . . ? C6 C7 H7B 109.5 . . ? H7A C7 H7B 109.5 . . ? C6 C7 H7C 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? C6 C8 H8A 109.5 . . ? C6 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? C6 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C6 C9 H9A 109.5 . . ? C6 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? C6 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C12 C10 C11 107.1(5) . . ? C12 C10 C2 111.1(5) . . ? C11 C10 C2 113.5(4) . . ? C12 C10 C13 104.1(5) . . ? C11 C10 C13 109.2(5) . . ? C2 C10 C13 111.4(5) . . ? C10 C11 H11A 109.5 . . ? C10 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? C10 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? C10 C12 H12A 109.5 . . ? C10 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? C10 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C10 C13 H13A 109.5 . . ? C10 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? C10 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? C15 C14 C4 112.1(4) . . ? C15 C14 C17 109.0(5) . . ? C4 C14 C17 112.0(4) . . ? C15 C14 C16 108.9(5) . . ? C4 C14 C16 107.6(5) . . ? C17 C14 C16 107.2(5) . . ? C14 C15 H15A 109.5 . . ? C14 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? C14 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C14 C16 H16A 109.5 . . ? C14 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C14 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C14 C17 H17A 109.5 . . ? C14 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? C14 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C22 C18 C19 106.9(4) . . ? C22 C18 C23 119.1(5) . . ? C19 C18 C23 132.8(5) . . ? C22 C18 Sm1 75.5(3) . . ? C19 C18 Sm1 73.8(3) . . ? C23 C18 Sm1 125.9(3) . . ? C20 C19 C18 105.6(4) . . ? C20 C19 C27 120.9(5) . . ? C18 C19 C27 133.5(5) . . ? C20 C19 Sm1 74.1(3) . . ? C18 C19 Sm1 77.1(3) . . ? C27 C19 Sm1 112.2(3) . . ? C21 C20 C19 111.3(4) . . ? C21 C20 Sm1 77.9(3) . . ? C19 C20 Sm1 76.9(3) . . ? C21 C20 H20 124.3 . . ? C19 C20 H20 124.3 . . ? Sm1 C20 H20 112.8 . . ? C20 C21 C22 105.7(4) . . ? C20 C21 C31 127.3(4) . . ? C22 C21 C31 127.0(5) . . ? C20 C21 Sm1 73.8(3) . . ? C22 C21 Sm1 76.5(3) . . ? C31 C21 Sm1 117.7(3) . . ? C18 C22 C21 110.6(4) . . ? C18 C22 Sm1 76.3(3) . . ? C21 C22 Sm1 75.1(3) . . ? C18 C22 H22 124.7 . . ? C21 C22 H22 124.7 . . ? Sm1 C22 H22 115.7 . . ? C26 C23 C25 105.6(5) . . ? C26 C23 C24 109.1(5) . . ? C25 C23 C24 106.4(5) . . ? C26 C23 C18 115.3(5) . . ? C25 C23 C18 110.5(5) . . ? C24 C23 C18 109.6(4) . . ? C23 C24 H24A 109.5 . . ? C23 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? C23 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C23 C25 H25A 109.5 . . ? C23 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? C23 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? C23 C26 H26A 109.5 . . ? C23 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C23 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C29 C27 C28 105.6(5) . . ? C29 C27 C30 106.7(5) . . ? C28 C27 C30 110.9(5) . . ? C29 C27 C19 111.0(4) . . ? C28 C27 C19 110.2(4) . . ? C30 C27 C19 112.3(5) . . ? C27 C28 H28A 109.5 . . ? C27 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C27 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C27 C29 H29A 109.5 . . ? C27 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? C27 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C27 C30 H30A 109.5 . . ? C27 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? C27 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C21 C31 C34 110.8(4) . . ? C21 C31 C33 110.8(4) . . ? C34 C31 C33 108.7(5) . . ? C21 C31 C32 110.0(4) . . ? C34 C31 C32 108.9(5) . . ? C33 C31 C32 107.5(5) . . ? C31 C32 H32A 109.5 . . ? C31 C32 H32B 109.5 . . ? H32A C32 H32B 109.5 . . ? C31 C32 H32C 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? C31 C33 H33A 109.5 . . ? C31 C33 H33B 109.5 . . ? H33A C33 H33B 109.5 . . ? C31 C33 H33C 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? C31 C34 H34A 109.5 . . ? C31 C34 H34B 109.5 . . ? H34A C34 H34B 109.5 . . ? C31 C34 H34C 109.5 . . ? H34A C34 H34C 109.5 . . ? H34B C34 H34C 109.5 . . ? N1 C35 C36 124.5(6) . . ? N1 C35 H35 117.7 . . ? C36 C35 H35 117.7 . . ? C35 C36 C37 119.8(5) . . ? C35 C36 H36 120.1 . . ? C37 C36 H36 120.1 . . ? C38 C37 C36 116.7(5) . . ? C38 C37 C40 122.2(6) . . ? C36 C37 C40 121.1(6) . . ? C39 C38 C37 119.8(5) . . ? C39 C38 H38 120.1 . . ? C37 C38 H38 120.1 . . ? N1 C39 C38 123.9(5) . . ? N1 C39 H39 118.1 . . ? C38 C39 H39 118.1 . . ? C37 C40 H40A 109.5 . . ? C37 C40 H40B 109.5 . . ? H40A C40 H40B 109.5 . . ? C37 C40 H40C 109.5 . . ? H40A C40 H40C 109.5 . . ? H40B C40 H40C 109.5 . . ? N2 Sm2 C62 126.18(14) . . ? N2 Sm2 C43 127.29(14) . . ? C62 Sm2 C43 106.47(15) . . ? N2 Sm2 C60 79.68(14) . . ? C62 Sm2 C60 46.70(15) . . ? C43 Sm2 C60 152.99(15) . . ? N2 Sm2 C58 118.15(15) . . ? C62 Sm2 C58 29.14(13) . . ? C43 Sm2 C58 108.66(15) . . ? C60 Sm2 C58 47.42(15) . . ? N2 Sm2 C45 81.22(14) . . ? C62 Sm2 C45 152.13(15) . . ? C43 Sm2 C45 46.13(15) . . ? C60 Sm2 C45 160.88(15) . . ? C58 Sm2 C45 147.49(15) . . ? N2 Sm2 C61 101.02(15) . . ? C62 Sm2 C61 28.46(14) . . ? C43 Sm2 C61 128.92(15) . . ? C60 Sm2 C61 28.69(14) . . ? C58 Sm2 C61 47.97(14) . . ? C45 Sm2 C61 159.94(14) . . ? N2 Sm2 C42 117.84(14) . . ? C62 Sm2 C42 107.51(14) . . ? C43 Sm2 C42 29.29(14) . . ? C60 Sm2 C42 145.63(14) . . ? C58 Sm2 C42 123.94(15) . . ? C45 Sm2 C42 47.06(14) . . ? C61 Sm2 C42 117.35(14) . . ? N2 Sm2 C59 88.98(15) . . ? C62 Sm2 C59 47.55(14) . . ? C43 Sm2 C59 135.02(15) . . ? C60 Sm2 C59 28.65(14) . . ? C58 Sm2 C59 29.19(15) . . ? C45 Sm2 C59 152.01(14) . . ? C61 Sm2 C59 47.82(14) . . ? C42 Sm2 C59 152.87(15) . . ? N2 Sm2 C44 102.83(14) . . ? C62 Sm2 C44 129.51(15) . . ? C43 Sm2 C44 28.26(14) . . ? C60 Sm2 C44 162.73(14) . . ? C58 Sm2 C44 119.42(15) . . ? C45 Sm2 C44 28.29(14) . . ? C61 Sm2 C44 156.08(15) . . ? C42 Sm2 C44 47.93(14) . . ? C59 Sm2 C44 134.17(15) . . ? N2 Sm2 C41 89.04(14) . . ? C62 Sm2 C41 133.38(14) . . ? C43 Sm2 C41 47.24(15) . . ? C60 Sm2 C41 149.60(14) . . ? C58 Sm2 C41 152.81(15) . . ? C45 Sm2 C41 28.40(13) . . ? C61 Sm2 C41 131.62(14) . . ? C42 Sm2 C41 28.96(14) . . ? C59 Sm2 C41 177.74(15) . . ? C44 Sm2 C41 47.49(14) . . ? C79 N2 C75 116.2(5) . . ? C79 N2 Sm2 121.2(4) . . ? C75 N2 Sm2 122.3(4) . . ? C45 C41 C42 106.5(4) . . ? C45 C41 C46 121.0(5) . . ? C42 C41 C46 132.4(5) . . ? C45 C41 Sm2 74.4(3) . . ? C42 C41 Sm2 74.5(3) . . ? C46 C41 Sm2 118.3(3) . . ? C41 C42 C43 105.6(4) . . ? C41 C42 C50 134.8(5) . . ? C43 C42 C50 118.3(5) . . ? C41 C42 Sm2 76.5(3) . . ? C43 C42 Sm2 74.2(3) . . ? C50 C42 Sm2 123.6(3) . . ? C44 C43 C42 110.6(5) . . ? C44 C43 Sm2 77.4(3) . . ? C42 C43 Sm2 76.5(3) . . ? C44 C43 H43 124.7 . . ? C42 C43 H43 124.7 . . ? Sm2 C43 H43 113.3 . . ? C43 C44 C45 105.9(4) . . ? C43 C44 C54 127.8(5) . . ? C45 C44 C54 126.2(5) . . ? C43 C44 Sm2 74.3(3) . . ? C45 C44 Sm2 75.2(3) . . ? C54 C44 Sm2 119.2(3) . . ? C44 C45 C41 111.3(5) . . ? C44 C45 Sm2 76.5(3) . . ? C41 C45 Sm2 77.2(3) . . ? C44 C45 H45 124.3 . . ? C41 C45 H45 124.3 . . ? Sm2 C45 H45 113.8 . . ? C41 C46 C47 111.0(4) . . ? C41 C46 C48 112.4(5) . . ? C47 C46 C48 105.5(5) . . ? C41 C46 C49 112.5(5) . . ? C47 C46 C49 105.0(5) . . ? C48 C46 C49 109.9(5) . . ? C46 C47 H47A 109.5 . . ? C46 C47 H47B 109.5 . . ? H47A C47 H47B 109.5 . . ? C46 C47 H47C 109.5 . . ? H47A C47 H47C 109.5 . . ? H47B C47 H47C 109.5 . . ? C46 C48 H48A 109.5 . . ? C46 C48 H48B 109.5 . . ? H48A C48 H48B 109.5 . . ? C46 C48 H48C 109.5 . . ? H48A C48 H48C 109.5 . . ? H48B C48 H48C 109.5 . . ? C46 C49 H49A 109.5 . . ? C46 C49 H49B 109.5 . . ? H49A C49 H49B 109.5 . . ? C46 C49 H49C 109.5 . . ? H49A C49 H49C 109.5 . . ? H49B C49 H49C 109.5 . . ? C51 C50 C42 116.1(5) . . ? C51 C50 C52 108.7(5) . . ? C42 C50 C52 108.9(4) . . ? C51 C50 C53 105.8(4) . . ? C42 C50 C53 110.5(4) . . ? C52 C50 C53 106.5(5) . . ? C50 C51 H51A 109.5 . . ? C50 C51 H51B 109.5 . . ? H51A C51 H51B 109.5 . . ? C50 C51 H51C 109.5 . . ? H51A C51 H51C 109.5 . . ? H51B C51 H51C 109.5 . . ? C50 C52 H52A 109.5 . . ? C50 C52 H52B 109.5 . . ? H52A C52 H52B 109.5 . . ? C50 C52 H52C 109.5 . . ? H52A C52 H52C 109.5 . . ? H52B C52 H52C 109.5 . . ? C50 C53 H53A 109.5 . . ? C50 C53 H53B 109.5 . . ? H53A C53 H53B 109.5 . . ? C50 C53 H53C 109.5 . . ? H53A C53 H53C 109.5 . . ? H53B C53 H53C 109.5 . . ? C57 C54 C56 108.8(6) . . ? C57 C54 C44 111.3(5) . . ? C56 C54 C44 109.2(5) . . ? C57 C54 C55 108.6(6) . . ? C56 C54 C55 108.3(6) . . ? C44 C54 C55 110.5(5) . . ? C54 C55 H55A 109.5 . . ? C54 C55 H55B 109.5 . . ? H55A C55 H55B 109.5 . . ? C54 C55 H55C 109.5 . . ? H55A C55 H55C 109.5 . . ? H55B C55 H55C 109.5 . . ? C54 C56 H56A 109.5 . . ? C54 C56 H56B 109.5 . . ? H56A C56 H56B 109.5 . . ? C54 C56 H56C 109.5 . . ? H56A C56 H56C 109.5 . . ? H56B C56 H56C 109.5 . . ? C54 C57 H57A 109.5 . . ? C54 C57 H57B 109.5 . . ? H57A C57 H57B 109.5 . . ? C54 C57 H57C 109.5 . . ? H57A C57 H57C 109.5 . . ? H57B C57 H57C 109.5 . . ? C62 C58 C59 106.3(4) . . ? C62 C58 C63 117.6(5) . . ? C59 C58 C63 134.7(5) . . ? C62 C58 Sm2 74.3(3) . . ? C59 C58 Sm2 76.2(3) . . ? C63 C58 Sm2 124.6(3) . . ? C60 C59 C58 106.6(4) . . ? C60 C59 C67 120.6(5) . . ? C58 C59 C67 132.7(5) . . ? C60 C59 Sm2 74.8(3) . . ? C58 C59 Sm2 74.6(3) . . ? C67 C59 Sm2 118.8(3) . . ? C59 C60 C61 110.5(5) . . ? C59 C60 Sm2 76.6(3) . . ? C61 C60 Sm2 76.4(3) . . ? C59 C60 H60 124.8 . . ? C61 C60 H60 124.8 . . ? Sm2 C60 H60 114.2 . . ? C62 C61 C60 106.0(4) . . ? C62 C61 C71 127.6(5) . . ? C60 C61 C71 125.0(5) . . ? C62 C61 Sm2 74.0(3) . . ? C60 C61 Sm2 75.0(3) . . ? C71 C61 Sm2 126.9(3) . . ? C61 C62 C58 110.6(5) . . ? C61 C62 Sm2 77.6(3) . . ? C58 C62 Sm2 76.5(3) . . ? C61 C62 H62 124.7 . . ? C58 C62 H62 124.7 . . ? Sm2 C62 H62 113.2 . . ? C65 C63 C66 106.7(5) . . ? C65 C63 C64 108.3(5) . . ? C66 C63 C64 107.2(5) . . ? C65 C63 C58 111.3(5) . . ? C66 C63 C58 115.2(5) . . ? C64 C63 C58 107.8(5) . . ? C63 C64 H64A 109.5 . . ? C63 C64 H64B 109.5 . . ? H64A C64 H64B 109.5 . . ? C63 C64 H64C 109.5 . . ? H64A C64 H64C 109.5 . . ? H64B C64 H64C 109.5 . . ? C63 C65 H65A 109.5 . . ? C63 C65 H65B 109.5 . . ? H65A C65 H65B 109.5 . . ? C63 C65 H65C 109.5 . . ? H65A C65 H65C 109.5 . . ? H65B C65 H65C 109.5 . . ? C63 C66 H66A 109.5 . . ? C63 C66 H66B 109.5 . . ? H66A C66 H66B 109.5 . . ? C63 C66 H66C 109.5 . . ? H66A C66 H66C 109.5 . . ? H66B C66 H66C 109.5 . . ? C69 C67 C70 105.7(5) . . ? C69 C67 C68 109.9(5) . . ? C70 C67 C68 105.9(5) . . ? C69 C67 C59 113.2(5) . . ? C70 C67 C59 110.2(5) . . ? C68 C67 C59 111.5(5) . . ? C67 C68 H68A 109.5 . . ? C67 C68 H68B 109.5 . . ? H68A C68 H68B 109.5 . . ? C67 C68 H68C 109.5 . . ? H68A C68 H68C 109.5 . . ? H68B C68 H68C 109.5 . . ? C67 C69 H69A 109.5 . . ? C67 C69 H69B 109.5 . . ? H69A C69 H69B 109.5 . . ? C67 C69 H69C 109.5 . . ? H69A C69 H69C 109.5 . . ? H69B C69 H69C 109.5 . . ? C67 C70 H70A 109.5 . . ? C67 C70 H70B 109.5 . . ? H70A C70 H70B 109.5 . . ? C67 C70 H70C 109.5 . . ? H70A C70 H70C 109.5 . . ? H70B C70 H70C 109.5 . . ? C61 C71 C74 111.5(4) . . ? C61 C71 C72 111.9(4) . . ? C74 C71 C72 109.2(5) . . ? C61 C71 C73 108.4(4) . . ? C74 C71 C73 107.4(5) . . ? C72 C71 C73 108.3(5) . . ? C71 C72 H72A 109.5 . . ? C71 C72 H72B 109.5 . . ? H72A C72 H72B 109.5 . . ? C71 C72 H72C 109.5 . . ? H72A C72 H72C 109.5 . . ? H72B C72 H72C 109.5 . . ? C71 C73 H73A 109.5 . . ? C71 C73 H73B 109.5 . . ? H73A C73 H73B 109.5 . . ? C71 C73 H73C 109.5 . . ? H73A C73 H73C 109.5 . . ? H73B C73 H73C 109.5 . . ? C71 C74 H74A 109.5 . . ? C71 C74 H74B 109.5 . . ? H74A C74 H74B 109.5 . . ? C71 C74 H74C 109.5 . . ? H74A C74 H74C 109.5 . . ? H74B C74 H74C 109.5 . . ? N2 C75 C76 124.3(5) . . ? N2 C75 H75 117.8 . . ? C76 C75 H75 117.8 . . ? C75 C76 C77 119.5(5) . . ? C75 C76 H76 120.3 . . ? C77 C76 H76 120.3 . . ? C78 C77 C76 116.6(5) . . ? C78 C77 C80 122.4(5) . . ? C76 C77 C80 121.0(5) . . ? C77 C78 C79 120.0(5) . . ? C77 C78 H78 120.0 . . ? C79 C78 H78 120.0 . . ? N2 C79 C78 123.3(5) . . ? N2 C79 H79 118.4 . . ? C78 C79 H79 118.4 . . ? C77 C80 H80A 109.5 . . ? C77 C80 H80B 109.5 . . ? H80A C80 H80B 109.5 . . ? C77 C80 H80C 109.5 . . ? H80A C80 H80C 109.5 . . ? H80B C80 H80C 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C20 Sm1 N1 C35 -133.8(5) . . . . ? C19 Sm1 N1 C35 -108.1(5) . . . . ? C3 Sm1 N1 C35 32.3(5) . . . . ? C1 Sm1 N1 C35 67.9(5) . . . . ? C21 Sm1 N1 C35 -155.8(5) . . . . ? C5 Sm1 N1 C35 41.6(5) . . . . ? C2 Sm1 N1 C35 67.2(5) . . . . ? C22 Sm1 N1 C35 -145.5(5) . . . . ? C18 Sm1 N1 C35 -112.8(5) . . . . ? C4 Sm1 N1 C35 20.6(5) . . . . ? C20 Sm1 N1 C39 36.9(5) . . . . ? C19 Sm1 N1 C39 62.7(5) . . . . ? C3 Sm1 N1 C39 -156.9(5) . . . . ? C1 Sm1 N1 C39 -121.3(5) . . . . ? C21 Sm1 N1 C39 14.9(5) . . . . ? C5 Sm1 N1 C39 -147.7(5) . . . . ? C2 Sm1 N1 C39 -122.1(5) . . . . ? C22 Sm1 N1 C39 25.2(6) . . . . ? C18 Sm1 N1 C39 58.0(5) . . . . ? C4 Sm1 N1 C39 -168.7(5) . . . . ? N1 Sm1 C1 C5 -67.2(3) . . . . ? C20 Sm1 C1 C5 -133.1(4) . . . . ? C19 Sm1 C1 C5 71.6(15) . . . . ? C3 Sm1 C1 C5 73.8(3) . . . . ? C21 Sm1 C1 C5 -168.6(3) . . . . ? C2 Sm1 C1 C5 111.5(4) . . . . ? C22 Sm1 C1 C5 152.0(3) . . . . ? C18 Sm1 C1 C5 113.9(3) . . . . ? C4 Sm1 C1 C5 34.9(3) . . . . ? N1 Sm1 C1 C2 -178.7(3) . . . . ? C20 Sm1 C1 C2 115.4(4) . . . . ? C19 Sm1 C1 C2 -39.9(15) . . . . ? C3 Sm1 C1 C2 -37.7(3) . . . . ? C21 Sm1 C1 C2 79.9(3) . . . . ? C5 Sm1 C1 C2 -111.5(4) . . . . ? C22 Sm1 C1 C2 40.5(4) . . . . ? C18 Sm1 C1 C2 2.4(4) . . . . ? C4 Sm1 C1 C2 -76.6(3) . . . . ? N1 Sm1 C1 C6 48.6(4) . . . . ? C20 Sm1 C1 C6 -17.3(6) . . . . ? C19 Sm1 C1 C6 -172.6(12) . . . . ? C3 Sm1 C1 C6 -170.4(5) . . . . ? C21 Sm1 C1 C6 -52.8(5) . . . . ? C5 Sm1 C1 C6 115.8(5) . . . . ? C2 Sm1 C1 C6 -132.7(5) . . . . ? C22 Sm1 C1 C6 -92.2(4) . . . . ? C18 Sm1 C1 C6 -130.3(4) . . . . ? C4 Sm1 C1 C6 150.7(5) . . . . ? C5 C1 C2 C3 -1.1(5) . . . . ? C6 C1 C2 C3 -172.0(5) . . . . ? Sm1 C1 C2 C3 69.0(3) . . . . ? C5 C1 C2 C10 173.1(5) . . . . ? C6 C1 C2 C10 2.2(10) . . . . ? Sm1 C1 C2 C10 -116.8(6) . . . . ? C5 C1 C2 Sm1 -70.1(3) . . . . ? C6 C1 C2 Sm1 119.0(6) . . . . ? N1 Sm1 C2 C3 -109.9(3) . . . . ? C20 Sm1 C2 C3 118.8(4) . . . . ? C19 Sm1 C2 C3 61.5(4) . . . . ? C1 Sm1 C2 C3 -111.4(4) . . . . ? C21 Sm1 C2 C3 125.3(3) . . . . ? C5 Sm1 C2 C3 -74.0(3) . . . . ? C22 Sm1 C2 C3 99.0(3) . . . . ? C18 Sm1 C2 C3 70.0(3) . . . . ? C4 Sm1 C2 C3 -35.5(3) . . . . ? N1 Sm1 C2 C1 1.5(4) . . . . ? C20 Sm1 C2 C1 -129.8(3) . . . . ? C19 Sm1 C2 C1 173.0(3) . . . . ? C3 Sm1 C2 C1 111.4(4) . . . . ? C21 Sm1 C2 C1 -123.2(3) . . . . ? C5 Sm1 C2 C1 37.5(3) . . . . ? C22 Sm1 C2 C1 -149.6(3) . . . . ? C18 Sm1 C2 C1 -178.5(3) . . . . ? C4 Sm1 C2 C1 76.0(3) . . . . ? N1 Sm1 C2 C10 132.8(4) . . . . ? C20 Sm1 C2 C10 1.6(6) . . . . ? C19 Sm1 C2 C10 -55.7(5) . . . . ? C3 Sm1 C2 C10 -117.2(5) . . . . ? C1 Sm1 C2 C10 131.3(5) . . . . ? C21 Sm1 C2 C10 8.1(4) . . . . ? C5 Sm1 C2 C10 168.8(5) . . . . ? C22 Sm1 C2 C10 -18.3(4) . . . . ? C18 Sm1 C2 C10 -47.2(4) . . . . ? C4 Sm1 C2 C10 -152.7(5) . . . . ? C1 C2 C3 C4 2.0(5) . . . . ? C10 C2 C3 C4 -173.1(4) . . . . ? Sm1 C2 C3 C4 71.3(3) . . . . ? C1 C2 C3 Sm1 -69.3(3) . . . . ? C10 C2 C3 Sm1 115.6(4) . . . . ? N1 Sm1 C3 C4 -24.8(4) . . . . ? C20 Sm1 C3 C4 125.2(3) . . . . ? C19 Sm1 C3 C4 102.3(3) . . . . ? C1 Sm1 C3 C4 -77.4(3) . . . . ? C21 Sm1 C3 C4 167.0(3) . . . . ? C5 Sm1 C3 C4 -37.6(3) . . . . ? C2 Sm1 C3 C4 -115.5(4) . . . . ? C22 Sm1 C3 C4 153.2(3) . . . . ? C18 Sm1 C3 C4 124.1(3) . . . . ? N1 Sm1 C3 C2 90.7(3) . . . . ? C20 Sm1 C3 C2 -119.3(4) . . . . ? C19 Sm1 C3 C2 -142.2(3) . . . . ? C1 Sm1 C3 C2 38.1(3) . . . . ? C21 Sm1 C3 C2 -77.5(3) . . . . ? C5 Sm1 C3 C2 77.9(3) . . . . ? C22 Sm1 C3 C2 -91.3(3) . . . . ? C18 Sm1 C3 C2 -120.4(3) . . . . ? C4 Sm1 C3 C2 115.5(4) . . . . ? C2 C3 C4 C5 -2.0(5) . . . . ? Sm1 C3 C4 C5 68.3(3) . . . . ? C2 C3 C4 C14 164.8(5) . . . . ? Sm1 C3 C4 C14 -124.9(5) . . . . ? C2 C3 C4 Sm1 -70.3(3) . . . . ? N1 Sm1 C4 C5 49.1(3) . . . . ? C20 Sm1 C4 C5 133.2(4) . . . . ? C19 Sm1 C4 C5 149.1(3) . . . . ? C3 Sm1 C4 C5 -111.2(5) . . . . ? C1 Sm1 C4 C5 -35.5(3) . . . . ? C21 Sm1 C4 C5 -143.1(4) . . . . ? C2 Sm1 C4 C5 -75.2(3) . . . . ? C22 Sm1 C4 C5 -147.6(3) . . . . ? C18 Sm1 C4 C5 -177.3(3) . . . . ? N1 Sm1 C4 C3 160.2(3) . . . . ? C20 Sm1 C4 C3 -115.6(4) . . . . ? C19 Sm1 C4 C3 -99.8(3) . . . . ? C1 Sm1 C4 C3 75.6(3) . . . . ? C21 Sm1 C4 C3 -32.0(6) . . . . ? C5 Sm1 C4 C3 111.2(5) . . . . ? C2 Sm1 C4 C3 35.9(3) . . . . ? C22 Sm1 C4 C3 -36.4(4) . . . . ? C18 Sm1 C4 C3 -66.2(3) . . . . ? N1 Sm1 C4 C14 -74.7(4) . . . . ? C20 Sm1 C4 C14 9.5(6) . . . . ? C19 Sm1 C4 C14 25.3(5) . . . . ? C3 Sm1 C4 C14 125.1(6) . . . . ? C1 Sm1 C4 C14 -159.3(5) . . . . ? C21 Sm1 C4 C14 93.1(6) . . . . ? C5 Sm1 C4 C14 -123.8(6) . . . . ? C2 Sm1 C4 C14 161.0(5) . . . . ? C22 Sm1 C4 C14 88.6(4) . . . . ? C18 Sm1 C4 C14 58.9(4) . . . . ? C3 C4 C5 C1 1.2(5) . . . . ? C14 C4 C5 C1 -165.8(5) . . . . ? Sm1 C4 C5 C1 69.0(4) . . . . ? C3 C4 C5 Sm1 -67.8(3) . . . . ? C14 C4 C5 Sm1 125.2(5) . . . . ? C2 C1 C5 C4 -0.1(6) . . . . ? C6 C1 C5 C4 172.4(4) . . . . ? Sm1 C1 C5 C4 -70.2(4) . . . . ? C2 C1 C5 Sm1 70.2(3) . . . . ? C6 C1 C5 Sm1 -117.4(4) . . . . ? N1 Sm1 C5 C4 -131.7(3) . . . . ? C20 Sm1 C5 C4 -118.8(4) . . . . ? C19 Sm1 C5 C4 -52.4(4) . . . . ? C3 Sm1 C5 C4 38.1(3) . . . . ? C1 Sm1 C5 C4 116.3(4) . . . . ? C21 Sm1 C5 C4 143.9(4) . . . . ? C2 Sm1 C5 C4 78.1(3) . . . . ? C22 Sm1 C5 C4 62.4(5) . . . . ? C18 Sm1 C5 C4 4.3(5) . . . . ? N1 Sm1 C5 C1 112.0(3) . . . . ? C20 Sm1 C5 C1 124.9(4) . . . . ? C19 Sm1 C5 C1 -168.7(3) . . . . ? C3 Sm1 C5 C1 -78.2(3) . . . . ? C21 Sm1 C5 C1 27.6(6) . . . . ? C2 Sm1 C5 C1 -38.2(3) . . . . ? C22 Sm1 C5 C1 -53.9(5) . . . . ? C18 Sm1 C5 C1 -112.0(3) . . . . ? C4 Sm1 C5 C1 -116.3(4) . . . . ? C5 C1 C6 C9 149.2(5) . . . . ? C2 C1 C6 C9 -40.8(9) . . . . ? Sm1 C1 C6 C9 59.0(6) . . . . ? C5 C1 C6 C7 -86.1(7) . . . . ? C2 C1 C6 C7 83.9(7) . . . . ? Sm1 C1 C6 C7 -176.3(4) . . . . ? C5 C1 C6 C8 31.4(7) . . . . ? C2 C1 C6 C8 -158.6(6) . . . . ? Sm1 C1 C6 C8 -58.8(6) . . . . ? C3 C2 C10 C12 6.3(7) . . . . ? C1 C2 C10 C12 -167.1(5) . . . . ? Sm1 C2 C10 C12 95.6(5) . . . . ? C3 C2 C10 C11 -114.4(6) . . . . ? C1 C2 C10 C11 72.1(7) . . . . ? Sm1 C2 C10 C11 -25.2(6) . . . . ? C3 C2 C10 C13 121.8(5) . . . . ? C1 C2 C10 C13 -51.6(8) . . . . ? Sm1 C2 C10 C13 -148.9(4) . . . . ? C5 C4 C14 C15 -170.1(5) . . . . ? C3 C4 C14 C15 25.9(7) . . . . ? Sm1 C4 C14 C15 -72.2(6) . . . . ? C5 C4 C14 C17 -47.2(7) . . . . ? C3 C4 C14 C17 148.7(5) . . . . ? Sm1 C4 C14 C17 50.7(6) . . . . ? C5 C4 C14 C16 70.3(7) . . . . ? C3 C4 C14 C16 -93.8(6) . . . . ? Sm1 C4 C14 C16 168.2(4) . . . . ? N1 Sm1 C18 C22 -103.1(3) . . . . ? C20 Sm1 C18 C22 -74.5(3) . . . . ? C19 Sm1 C18 C22 -112.8(4) . . . . ? C3 Sm1 C18 C22 104.8(3) . . . . ? C1 Sm1 C18 C22 75.7(4) . . . . ? C21 Sm1 C18 C22 -35.4(3) . . . . ? C5 Sm1 C18 C22 129.3(3) . . . . ? C2 Sm1 C18 C22 77.0(3) . . . . ? C4 Sm1 C18 C22 131.6(3) . . . . ? N1 Sm1 C18 C19 9.7(3) . . . . ? C20 Sm1 C18 C19 38.3(3) . . . . ? C3 Sm1 C18 C19 -142.4(3) . . . . ? C1 Sm1 C18 C19 -171.6(3) . . . . ? C21 Sm1 C18 C19 77.3(3) . . . . ? C5 Sm1 C18 C19 -117.9(3) . . . . ? C2 Sm1 C18 C19 -170.3(3) . . . . ? C22 Sm1 C18 C19 112.8(4) . . . . ? C4 Sm1 C18 C19 -115.6(3) . . . . ? N1 Sm1 C18 C23 141.2(4) . . . . ? C20 Sm1 C18 C23 169.8(5) . . . . ? C19 Sm1 C18 C23 131.5(6) . . . . ? C3 Sm1 C18 C23 -10.9(5) . . . . ? C1 Sm1 C18 C23 -40.0(5) . . . . ? C21 Sm1 C18 C23 -151.1(5) . . . . ? C5 Sm1 C18 C23 13.6(6) . . . . ? C2 Sm1 C18 C23 -38.7(5) . . . . ? C22 Sm1 C18 C23 -115.7(6) . . . . ? C4 Sm1 C18 C23 15.9(5) . . . . ? C22 C18 C19 C20 -0.3(5) . . . . ? C23 C18 C19 C20 166.5(5) . . . . ? Sm1 C18 C19 C20 -69.2(3) . . . . ? C22 C18 C19 C27 177.4(5) . . . . ? C23 C18 C19 C27 -15.8(9) . . . . ? Sm1 C18 C19 C27 108.5(6) . . . . ? C22 C18 C19 Sm1 68.9(3) . . . . ? C23 C18 C19 Sm1 -124.3(5) . . . . ? N1 Sm1 C19 C20 -61.0(3) . . . . ? C3 Sm1 C19 C20 158.0(3) . . . . ? C1 Sm1 C19 C20 160.0(13) . . . . ? C21 Sm1 C19 C20 35.3(3) . . . . ? C5 Sm1 C19 C20 -138.2(3) . . . . ? C2 Sm1 C19 C20 126.1(3) . . . . ? C22 Sm1 C19 C20 74.1(3) . . . . ? C18 Sm1 C19 C20 110.6(4) . . . . ? C4 Sm1 C19 C20 -166.2(3) . . . . ? N1 Sm1 C19 C18 -171.6(3) . . . . ? C20 Sm1 C19 C18 -110.6(4) . . . . ? C3 Sm1 C19 C18 47.4(3) . . . . ? C1 Sm1 C19 C18 49.5(15) . . . . ? C21 Sm1 C19 C18 -75.2(3) . . . . ? C5 Sm1 C19 C18 111.2(3) . . . . ? C2 Sm1 C19 C18 15.6(4) . . . . ? C22 Sm1 C19 C18 -36.5(3) . . . . ? C4 Sm1 C19 C18 83.2(3) . . . . ? N1 Sm1 C19 C27 56.4(4) . . . . ? C20 Sm1 C19 C27 117.4(5) . . . . ? C3 Sm1 C19 C27 -84.6(4) . . . . ? C1 Sm1 C19 C27 -82.6(15) . . . . ? C21 Sm1 C19 C27 152.7(4) . . . . ? C5 Sm1 C19 C27 -20.8(5) . . . . ? C2 Sm1 C19 C27 -116.5(4) . . . . ? C22 Sm1 C19 C27 -168.5(4) . . . . ? C18 Sm1 C19 C27 -132.0(5) . . . . ? C4 Sm1 C19 C27 -48.8(4) . . . . ? C18 C19 C20 C21 0.1(5) . . . . ? C27 C19 C20 C21 -177.9(4) . . . . ? Sm1 C19 C20 C21 -71.2(4) . . . . ? C18 C19 C20 Sm1 71.3(3) . . . . ? C27 C19 C20 Sm1 -106.7(4) . . . . ? N1 Sm1 C20 C21 -128.2(3) . . . . ? C19 Sm1 C20 C21 115.6(4) . . . . ? C3 Sm1 C20 C21 75.7(4) . . . . ? C1 Sm1 C20 C21 -59.2(5) . . . . ? C5 Sm1 C20 C21 -141.4(4) . . . . ? C2 Sm1 C20 C21 11.4(5) . . . . ? C22 Sm1 C20 C21 37.9(3) . . . . ? C18 Sm1 C20 C21 77.1(3) . . . . ? C4 Sm1 C20 C21 142.1(3) . . . . ? N1 Sm1 C20 C19 116.2(3) . . . . ? C3 Sm1 C20 C19 -39.9(5) . . . . ? C1 Sm1 C20 C19 -174.7(3) . . . . ? C21 Sm1 C20 C19 -115.6(4) . . . . ? C5 Sm1 C20 C19 103.1(5) . . . . ? C2 Sm1 C20 C19 -104.1(4) . . . . ? C22 Sm1 C20 C19 -77.6(3) . . . . ? C18 Sm1 C20 C19 -38.5(3) . . . . ? C4 Sm1 C20 C19 26.5(5) . . . . ? C19 C20 C21 C22 0.1(5) . . . . ? Sm1 C20 C21 C22 -70.5(3) . . . . ? C19 C20 C21 C31 -176.6(4) . . . . ? Sm1 C20 C21 C31 112.8(5) . . . . ? C19 C20 C21 Sm1 70.6(3) . . . . ? N1 Sm1 C21 C20 50.3(3) . . . . ? C19 Sm1 C21 C20 -36.1(3) . . . . ? C3 Sm1 C21 C20 -139.1(3) . . . . ? C1 Sm1 C21 C20 151.1(3) . . . . ? C5 Sm1 C21 C20 132.7(5) . . . . ? C2 Sm1 C21 C20 -173.6(3) . . . . ? C22 Sm1 C21 C20 -111.0(4) . . . . ? C18 Sm1 C21 C20 -75.8(3) . . . . ? C4 Sm1 C21 C20 -117.8(5) . . . . ? N1 Sm1 C21 C22 161.3(3) . . . . ? C20 Sm1 C21 C22 111.0(4) . . . . ? C19 Sm1 C21 C22 75.0(3) . . . . ? C3 Sm1 C21 C22 -28.0(4) . . . . ? C1 Sm1 C21 C22 -97.9(3) . . . . ? C5 Sm1 C21 C22 -116.2(5) . . . . ? C2 Sm1 C21 C22 -62.6(3) . . . . ? C18 Sm1 C21 C22 35.2(3) . . . . ? C4 Sm1 C21 C22 -6.7(6) . . . . ? N1 Sm1 C21 C31 -73.8(4) . . . . ? C20 Sm1 C21 C31 -124.0(5) . . . . ? C19 Sm1 C21 C31 -160.1(4) . . . . ? C3 Sm1 C21 C31 96.9(4) . . . . ? C1 Sm1 C21 C31 27.1(4) . . . . ? C5 Sm1 C21 C31 8.7(7) . . . . ? C2 Sm1 C21 C31 62.4(4) . . . . ? C22 Sm1 C21 C31 124.9(5) . . . . ? C18 Sm1 C21 C31 160.1(4) . . . . ? C4 Sm1 C21 C31 118.2(5) . . . . ? C19 C18 C22 C21 0.4(5) . . . . ? C23 C18 C22 C21 -168.6(4) . . . . ? Sm1 C18 C22 C21 68.0(3) . . . . ? C19 C18 C22 Sm1 -67.7(3) . . . . ? C23 C18 C22 Sm1 123.3(4) . . . . ? C20 C21 C22 C18 -0.3(5) . . . . ? C31 C21 C22 C18 176.4(4) . . . . ? Sm1 C21 C22 C18 -68.8(3) . . . . ? C20 C21 C22 Sm1 68.5(3) . . . . ? C31 C21 C22 Sm1 -114.8(5) . . . . ? N1 Sm1 C22 C18 94.0(3) . . . . ? C20 Sm1 C22 C18 78.0(3) . . . . ? C19 Sm1 C22 C18 37.8(3) . . . . ? C3 Sm1 C22 C18 -84.2(3) . . . . ? C1 Sm1 C22 C18 -134.0(3) . . . . ? C21 Sm1 C22 C18 116.1(4) . . . . ? C5 Sm1 C22 C18 -102.5(4) . . . . ? C2 Sm1 C22 C18 -114.6(3) . . . . ? C4 Sm1 C22 C18 -66.7(3) . . . . ? N1 Sm1 C22 C21 -22.1(3) . . . . ? C20 Sm1 C22 C21 -38.0(3) . . . . ? C19 Sm1 C22 C21 -78.3(3) . . . . ? C3 Sm1 C22 C21 159.7(3) . . . . ? C1 Sm1 C22 C21 110.0(3) . . . . ? C5 Sm1 C22 C21 141.4(3) . . . . ? C2 Sm1 C22 C21 129.4(3) . . . . ? C18 Sm1 C22 C21 -116.1(4) . . . . ? C4 Sm1 C22 C21 177.2(3) . . . . ? C22 C18 C23 C26 -144.3(5) . . . . ? C19 C18 C23 C26 50.1(7) . . . . ? Sm1 C18 C23 C26 -51.4(6) . . . . ? C22 C18 C23 C25 -24.7(6) . . . . ? C19 C18 C23 C25 169.7(5) . . . . ? Sm1 C18 C23 C25 68.2(5) . . . . ? C22 C18 C23 C24 92.2(6) . . . . ? C19 C18 C23 C24 -73.4(7) . . . . ? Sm1 C18 C23 C24 -174.9(4) . . . . ? C20 C19 C27 C29 -6.3(7) . . . . ? C18 C19 C27 C29 176.3(5) . . . . ? Sm1 C19 C27 C29 -90.6(5) . . . . ? C20 C19 C27 C28 110.3(6) . . . . ? C18 C19 C27 C28 -67.1(8) . . . . ? Sm1 C19 C27 C28 26.0(6) . . . . ? C20 C19 C27 C30 -125.6(5) . . . . ? C18 C19 C27 C30 57.0(8) . . . . ? Sm1 C19 C27 C30 150.2(4) . . . . ? C20 C21 C31 C34 150.8(5) . . . . ? C22 C21 C31 C34 -25.2(7) . . . . ? Sm1 C21 C31 C34 -119.0(4) . . . . ? C20 C21 C31 C33 30.0(7) . . . . ? C22 C21 C31 C33 -145.9(5) . . . . ? Sm1 C21 C31 C33 120.2(4) . . . . ? C20 C21 C31 C32 -88.7(6) . . . . ? C22 C21 C31 C32 95.3(6) . . . . ? Sm1 C21 C31 C32 1.5(5) . . . . ? C39 N1 C35 C36 -0.1(10) . . . . ? Sm1 N1 C35 C36 171.7(6) . . . . ? N1 C35 C36 C37 -0.8(11) . . . . ? C35 C36 C37 C38 1.1(10) . . . . ? C35 C36 C37 C40 -179.0(7) . . . . ? C36 C37 C38 C39 -0.6(10) . . . . ? C40 C37 C38 C39 179.6(7) . . . . ? C35 N1 C39 C38 0.7(9) . . . . ? Sm1 N1 C39 C38 -170.1(5) . . . . ? C37 C38 C39 N1 -0.4(10) . . . . ? C62 Sm2 N2 C79 42.8(5) . . . . ? C43 Sm2 N2 C79 -134.2(4) . . . . ? C60 Sm2 N2 C79 47.4(4) . . . . ? C58 Sm2 N2 C79 76.0(4) . . . . ? C45 Sm2 N2 C79 -131.7(4) . . . . ? C61 Sm2 N2 C79 28.1(4) . . . . ? C42 Sm2 N2 C79 -101.1(4) . . . . ? C59 Sm2 N2 C79 74.6(4) . . . . ? C44 Sm2 N2 C79 -150.1(4) . . . . ? C41 Sm2 N2 C79 -104.3(4) . . . . ? C62 Sm2 N2 C75 -131.0(4) . . . . ? C43 Sm2 N2 C75 51.9(5) . . . . ? C60 Sm2 N2 C75 -126.4(4) . . . . ? C58 Sm2 N2 C75 -97.8(4) . . . . ? C45 Sm2 N2 C75 54.5(4) . . . . ? C61 Sm2 N2 C75 -145.7(4) . . . . ? C42 Sm2 N2 C75 85.1(4) . . . . ? C59 Sm2 N2 C75 -99.2(4) . . . . ? C44 Sm2 N2 C75 36.1(4) . . . . ? C41 Sm2 N2 C75 81.9(4) . . . . ? N2 Sm2 C41 C45 -73.1(3) . . . . ? C62 Sm2 C41 C45 144.0(3) . . . . ? C43 Sm2 C41 C45 74.1(3) . . . . ? C60 Sm2 C41 C45 -140.7(3) . . . . ? C58 Sm2 C41 C45 106.3(4) . . . . ? C61 Sm2 C41 C45 -177.1(3) . . . . ? C42 Sm2 C41 C45 112.6(4) . . . . ? C59 Sm2 C41 C45 -103(4) . . . . ? C44 Sm2 C41 C45 35.3(3) . . . . ? N2 Sm2 C41 C42 174.3(3) . . . . ? C62 Sm2 C41 C42 31.5(4) . . . . ? C43 Sm2 C41 C42 -38.5(3) . . . . ? C60 Sm2 C41 C42 106.8(4) . . . . ? C58 Sm2 C41 C42 -6.3(5) . . . . ? C45 Sm2 C41 C42 -112.6(4) . . . . ? C61 Sm2 C41 C42 70.3(3) . . . . ? C59 Sm2 C41 C42 145(3) . . . . ? C44 Sm2 C41 C42 -77.3(3) . . . . ? N2 Sm2 C41 C46 44.0(4) . . . . ? C62 Sm2 C41 C46 -98.8(4) . . . . ? C43 Sm2 C41 C46 -168.7(4) . . . . ? C60 Sm2 C41 C46 -23.5(5) . . . . ? C58 Sm2 C41 C46 -136.5(4) . . . . ? C45 Sm2 C41 C46 117.2(5) . . . . ? C61 Sm2 C41 C46 -59.9(4) . . . . ? C42 Sm2 C41 C46 -130.2(5) . . . . ? C59 Sm2 C41 C46 15(4) . . . . ? C44 Sm2 C41 C46 152.5(4) . . . . ? C45 C41 C42 C43 0.9(5) . . . . ? C46 C41 C42 C43 -176.6(5) . . . . ? Sm2 C41 C42 C43 69.0(3) . . . . ? C45 C41 C42 C50 167.6(5) . . . . ? C46 C41 C42 C50 -9.9(10) . . . . ? Sm2 C41 C42 C50 -124.3(6) . . . . ? C45 C41 C42 Sm2 -68.1(4) . . . . ? C46 C41 C42 Sm2 114.4(6) . . . . ? N2 Sm2 C42 C41 -6.5(3) . . . . ? C62 Sm2 C42 C41 -156.6(3) . . . . ? C43 Sm2 C42 C41 110.8(4) . . . . ? C60 Sm2 C42 C41 -120.9(3) . . . . ? C58 Sm2 C42 C41 176.5(3) . . . . ? C45 Sm2 C42 C41 36.9(3) . . . . ? C61 Sm2 C42 C41 -127.6(3) . . . . ? C59 Sm2 C42 C41 -177.1(3) . . . . ? C44 Sm2 C42 C41 75.6(3) . . . . ? N2 Sm2 C42 C43 -117.3(3) . . . . ? C62 Sm2 C42 C43 92.6(3) . . . . ? C60 Sm2 C42 C43 128.3(3) . . . . ? C58 Sm2 C42 C43 65.7(3) . . . . ? C45 Sm2 C42 C43 -74.0(3) . . . . ? C61 Sm2 C42 C43 121.6(3) . . . . ? C59 Sm2 C42 C43 72.0(4) . . . . ? C44 Sm2 C42 C43 -35.3(3) . . . . ? C41 Sm2 C42 C43 -110.8(4) . . . . ? N2 Sm2 C42 C50 128.9(4) . . . . ? C62 Sm2 C42 C50 -21.2(4) . . . . ? C43 Sm2 C42 C50 -113.8(5) . . . . ? C60 Sm2 C42 C50 14.4(6) . . . . ? C58 Sm2 C42 C50 -48.1(4) . . . . ? C45 Sm2 C42 C50 172.2(5) . . . . ? C61 Sm2 C42 C50 7.8(4) . . . . ? C59 Sm2 C42 C50 -41.8(6) . . . . ? C44 Sm2 C42 C50 -149.1(5) . . . . ? C41 Sm2 C42 C50 135.3(6) . . . . ? C41 C42 C43 C44 0.0(6) . . . . ? C50 C42 C43 C44 -169.3(4) . . . . ? Sm2 C42 C43 C44 70.7(4) . . . . ? C41 C42 C43 Sm2 -70.7(3) . . . . ? C50 C42 C43 Sm2 120.0(4) . . . . ? N2 Sm2 C43 C44 -34.2(4) . . . . ? C62 Sm2 C43 C44 148.3(3) . . . . ? C60 Sm2 C43 C44 142.3(3) . . . . ? C58 Sm2 C43 C44 117.8(3) . . . . ? C45 Sm2 C43 C44 -37.7(3) . . . . ? C61 Sm2 C43 C44 168.4(3) . . . . ? C42 Sm2 C43 C44 -115.1(4) . . . . ? C59 Sm2 C43 C44 102.7(3) . . . . ? C41 Sm2 C43 C44 -77.1(3) . . . . ? N2 Sm2 C43 C42 80.9(3) . . . . ? C62 Sm2 C43 C42 -96.6(3) . . . . ? C60 Sm2 C43 C42 -102.6(4) . . . . ? C58 Sm2 C43 C42 -127.1(3) . . . . ? C45 Sm2 C43 C42 77.4(3) . . . . ? C61 Sm2 C43 C42 -76.5(3) . . . . ? C59 Sm2 C43 C42 -142.2(3) . . . . ? C44 Sm2 C43 C42 115.1(4) . . . . ? C41 Sm2 C43 C42 38.0(3) . . . . ? C42 C43 C44 C45 -1.0(6) . . . . ? Sm2 C43 C44 C45 69.2(4) . . . . ? C42 C43 C44 C54 174.7(5) . . . . ? Sm2 C43 C44 C54 -115.1(5) . . . . ? C42 C43 C44 Sm2 -70.2(4) . . . . ? N2 Sm2 C44 C43 152.7(3) . . . . ? C62 Sm2 C44 C43 -40.7(4) . . . . ? C60 Sm2 C44 C43 -110.7(5) . . . . ? C58 Sm2 C44 C43 -74.1(3) . . . . ? C45 Sm2 C44 C43 111.6(4) . . . . ? C61 Sm2 C44 C43 -22.8(5) . . . . ? C42 Sm2 C44 C43 36.6(3) . . . . ? C59 Sm2 C44 C43 -106.0(3) . . . . ? C41 Sm2 C44 C43 76.1(3) . . . . ? N2 Sm2 C44 C45 41.1(3) . . . . ? C62 Sm2 C44 C45 -152.3(3) . . . . ? C43 Sm2 C44 C45 -111.6(4) . . . . ? C60 Sm2 C44 C45 137.7(5) . . . . ? C58 Sm2 C44 C45 174.3(3) . . . . ? C61 Sm2 C44 C45 -134.4(4) . . . . ? C42 Sm2 C44 C45 -75.0(3) . . . . ? C59 Sm2 C44 C45 142.4(3) . . . . ? C41 Sm2 C44 C45 -35.5(3) . . . . ? N2 Sm2 C44 C54 -82.4(4) . . . . ? C62 Sm2 C44 C54 84.2(4) . . . . ? C43 Sm2 C44 C54 124.9(5) . . . . ? C60 Sm2 C44 C54 14.2(7) . . . . ? C58 Sm2 C44 C54 50.8(4) . . . . ? C45 Sm2 C44 C54 -123.5(5) . . . . ? C61 Sm2 C44 C54 102.1(5) . . . . ? C42 Sm2 C44 C54 161.5(5) . . . . ? C59 Sm2 C44 C54 18.9(5) . . . . ? C41 Sm2 C44 C54 -159.0(5) . . . . ? C43 C44 C45 C41 1.6(6) . . . . ? C54 C44 C45 C41 -174.2(5) . . . . ? Sm2 C44 C45 C41 70.2(4) . . . . ? C43 C44 C45 Sm2 -68.6(4) . . . . ? C54 C44 C45 Sm2 115.6(5) . . . . ? C42 C41 C45 C44 -1.6(6) . . . . ? C46 C41 C45 C44 176.3(5) . . . . ? Sm2 C41 C45 C44 -69.7(4) . . . . ? C42 C41 C45 Sm2 68.2(3) . . . . ? C46 C41 C45 Sm2 -114.0(5) . . . . ? N2 Sm2 C45 C44 -139.5(3) . . . . ? C62 Sm2 C45 C44 50.1(5) . . . . ? C43 Sm2 C45 C44 37.6(3) . . . . ? C60 Sm2 C45 C44 -142.4(4) . . . . ? C58 Sm2 C45 C44 -9.3(5) . . . . ? C61 Sm2 C45 C44 122.4(5) . . . . ? C42 Sm2 C45 C44 78.3(3) . . . . ? C59 Sm2 C45 C44 -68.7(5) . . . . ? C41 Sm2 C45 C44 116.0(5) . . . . ? N2 Sm2 C45 C41 104.5(3) . . . . ? C62 Sm2 C45 C41 -65.9(4) . . . . ? C43 Sm2 C45 C41 -78.3(3) . . . . ? C60 Sm2 C45 C41 101.6(5) . . . . ? C58 Sm2 C45 C41 -125.3(3) . . . . ? C61 Sm2 C45 C41 6.4(6) . . . . ? C42 Sm2 C45 C41 -37.6(3) . . . . ? C59 Sm2 C45 C41 175.3(3) . . . . ? C44 Sm2 C45 C41 -116.0(5) . . . . ? C45 C41 C46 C47 -1.3(7) . . . . ? C42 C41 C46 C47 175.9(5) . . . . ? Sm2 C41 C46 C47 -89.4(5) . . . . ? C45 C41 C46 C48 116.7(5) . . . . ? C42 C41 C46 C48 -66.1(7) . . . . ? Sm2 C41 C46 C48 28.5(6) . . . . ? C45 C41 C46 C49 -118.6(6) . . . . ? C42 C41 C46 C49 58.6(8) . . . . ? Sm2 C41 C46 C49 153.2(4) . . . . ? C41 C42 C50 C51 37.8(8) . . . . ? C43 C42 C50 C51 -156.8(5) . . . . ? Sm2 C42 C50 C51 -67.6(6) . . . . ? C41 C42 C50 C52 -85.2(7) . . . . ? C43 C42 C50 C52 80.2(6) . . . . ? Sm2 C42 C50 C52 169.4(3) . . . . ? C41 C42 C50 C53 158.2(6) . . . . ? C43 C42 C50 C53 -36.4(6) . . . . ? Sm2 C42 C50 C53 52.8(6) . . . . ? C43 C44 C54 C57 111.0(7) . . . . ? C45 C44 C54 C57 -74.1(7) . . . . ? Sm2 C44 C54 C57 18.6(6) . . . . ? C43 C44 C54 C56 -128.8(7) . . . . ? C45 C44 C54 C56 46.1(8) . . . . ? Sm2 C44 C54 C56 138.8(5) . . . . ? C43 C44 C54 C55 -9.7(8) . . . . ? C45 C44 C54 C55 165.2(6) . . . . ? Sm2 C44 C54 C55 -102.1(5) . . . . ? N2 Sm2 C58 C62 -114.5(3) . . . . ? C43 Sm2 C58 C62 90.5(3) . . . . ? C60 Sm2 C58 C62 -74.7(3) . . . . ? C45 Sm2 C58 C62 124.3(3) . . . . ? C61 Sm2 C58 C62 -35.5(3) . . . . ? C42 Sm2 C58 C62 62.4(3) . . . . ? C59 Sm2 C58 C62 -111.6(4) . . . . ? C44 Sm2 C58 C62 119.2(3) . . . . ? C41 Sm2 C58 C62 66.1(4) . . . . ? N2 Sm2 C58 C59 -2.9(3) . . . . ? C62 Sm2 C58 C59 111.6(4) . . . . ? C43 Sm2 C58 C59 -157.8(3) . . . . ? C60 Sm2 C58 C59 37.0(3) . . . . ? C45 Sm2 C58 C59 -124.1(3) . . . . ? C61 Sm2 C58 C59 76.1(3) . . . . ? C42 Sm2 C58 C59 174.1(3) . . . . ? C44 Sm2 C58 C59 -129.1(3) . . . . ? C41 Sm2 C58 C59 177.8(3) . . . . ? N2 Sm2 C58 C63 132.4(4) . . . . ? C62 Sm2 C58 C63 -113.0(5) . . . . ? C43 Sm2 C58 C63 -22.5(4) . . . . ? C60 Sm2 C58 C63 172.3(5) . . . . ? C45 Sm2 C58 C63 11.3(6) . . . . ? C61 Sm2 C58 C63 -148.5(5) . . . . ? C42 Sm2 C58 C63 -50.6(5) . . . . ? C59 Sm2 C58 C63 135.4(6) . . . . ? C44 Sm2 C58 C63 6.2(5) . . . . ? C41 Sm2 C58 C63 -46.9(6) . . . . ? C62 C58 C59 C60 0.3(6) . . . . ? C63 C58 C59 C60 166.1(5) . . . . ? Sm2 C58 C59 C60 -68.5(3) . . . . ? C62 C58 C59 C67 -176.1(5) . . . . ? C63 C58 C59 C67 -10.3(10) . . . . ? Sm2 C58 C59 C67 115.1(6) . . . . ? C62 C58 C59 Sm2 68.8(3) . . . . ? C63 C58 C59 Sm2 -125.4(6) . . . . ? N2 Sm2 C59 C60 -70.1(3) . . . . ? C62 Sm2 C59 C60 74.7(3) . . . . ? C43 Sm2 C59 C60 142.9(3) . . . . ? C58 Sm2 C59 C60 112.5(4) . . . . ? C45 Sm2 C59 C60 -139.0(3) . . . . ? C61 Sm2 C59 C60 35.8(3) . . . . ? C42 Sm2 C59 C60 101.7(4) . . . . ? C44 Sm2 C59 C60 -177.1(3) . . . . ? C41 Sm2 C59 C60 -41(4) . . . . ? N2 Sm2 C59 C58 177.4(3) . . . . ? C62 Sm2 C59 C58 -37.8(3) . . . . ? C43 Sm2 C59 C58 30.4(4) . . . . ? C60 Sm2 C59 C58 -112.5(4) . . . . ? C45 Sm2 C59 C58 108.4(4) . . . . ? C61 Sm2 C59 C58 -76.7(3) . . . . ? C42 Sm2 C59 C58 -10.8(5) . . . . ? C44 Sm2 C59 C58 70.4(3) . . . . ? C41 Sm2 C59 C58 -153(3) . . . . ? N2 Sm2 C59 C67 46.8(4) . . . . ? C62 Sm2 C59 C67 -168.5(5) . . . . ? C43 Sm2 C59 C67 -100.3(4) . . . . ? C60 Sm2 C59 C67 116.9(5) . . . . ? C58 Sm2 C59 C67 -130.6(5) . . . . ? C45 Sm2 C59 C67 -22.2(6) . . . . ? C61 Sm2 C59 C67 152.7(5) . . . . ? C42 Sm2 C59 C67 -141.4(4) . . . . ? C44 Sm2 C59 C67 -60.2(5) . . . . ? C41 Sm2 C59 C67 76(4) . . . . ? C58 C59 C60 C61 -1.3(6) . . . . ? C67 C59 C60 C61 175.6(4) . . . . ? Sm2 C59 C60 C61 -69.7(4) . . . . ? C58 C59 C60 Sm2 68.3(4) . . . . ? C67 C59 C60 Sm2 -114.7(4) . . . . ? N2 Sm2 C60 C59 107.2(3) . . . . ? C62 Sm2 C60 C59 -77.9(3) . . . . ? C43 Sm2 C60 C59 -70.0(5) . . . . ? C58 Sm2 C60 C59 -37.7(3) . . . . ? C45 Sm2 C60 C59 110.0(5) . . . . ? C61 Sm2 C60 C59 -115.3(5) . . . . ? C42 Sm2 C60 C59 -127.7(3) . . . . ? C44 Sm2 C60 C59 7.1(7) . . . . ? C41 Sm2 C60 C59 177.1(3) . . . . ? N2 Sm2 C60 C61 -137.5(3) . . . . ? C62 Sm2 C60 C61 37.4(3) . . . . ? C43 Sm2 C60 C61 45.3(5) . . . . ? C58 Sm2 C60 C61 77.6(3) . . . . ? C45 Sm2 C60 C61 -134.6(4) . . . . ? C42 Sm2 C60 C61 -12.4(5) . . . . ? C59 Sm2 C60 C61 115.3(5) . . . . ? C44 Sm2 C60 C61 122.4(5) . . . . ? C41 Sm2 C60 C61 -67.6(4) . . . . ? C59 C60 C61 C62 1.8(6) . . . . ? Sm2 C60 C61 C62 -68.0(3) . . . . ? C59 C60 C61 C71 -165.4(5) . . . . ? Sm2 C60 C61 C71 124.8(5) . . . . ? C59 C60 C61 Sm2 69.8(4) . . . . ? N2 Sm2 C61 C62 154.6(3) . . . . ? C43 Sm2 C61 C62 -43.5(4) . . . . ? C60 Sm2 C61 C62 111.9(4) . . . . ? C58 Sm2 C61 C62 36.4(3) . . . . ? C45 Sm2 C61 C62 -110.9(5) . . . . ? C42 Sm2 C61 C62 -75.9(3) . . . . ? C59 Sm2 C61 C62 76.1(3) . . . . ? C44 Sm2 C61 C62 -29.9(5) . . . . ? C41 Sm2 C61 C62 -106.8(3) . . . . ? N2 Sm2 C61 C60 42.6(3) . . . . ? C62 Sm2 C61 C60 -111.9(4) . . . . ? C43 Sm2 C61 C60 -155.5(3) . . . . ? C58 Sm2 C61 C60 -75.5(3) . . . . ? C45 Sm2 C61 C60 137.2(4) . . . . ? C42 Sm2 C61 C60 172.1(3) . . . . ? C59 Sm2 C61 C60 -35.8(3) . . . . ? C44 Sm2 C61 C60 -141.8(4) . . . . ? C41 Sm2 C61 C60 141.3(3) . . . . ? N2 Sm2 C61 C71 -80.1(4) . . . . ? C62 Sm2 C61 C71 125.3(6) . . . . ? C43 Sm2 C61 C71 81.8(5) . . . . ? C60 Sm2 C61 C71 -122.8(6) . . . . ? C58 Sm2 C61 C71 161.7(5) . . . . ? C45 Sm2 C61 C71 14.4(7) . . . . ? C42 Sm2 C61 C71 49.4(5) . . . . ? C59 Sm2 C61 C71 -158.6(5) . . . . ? C44 Sm2 C61 C71 95.4(5) . . . . ? C41 Sm2 C61 C71 18.5(5) . . . . ? C60 C61 C62 C58 -1.5(6) . . . . ? C71 C61 C62 C58 165.2(5) . . . . ? Sm2 C61 C62 C58 -70.2(4) . . . . ? C60 C61 C62 Sm2 68.7(3) . . . . ? C71 C61 C62 Sm2 -124.6(5) . . . . ? C59 C58 C62 C61 0.8(6) . . . . ? C63 C58 C62 C61 -167.9(4) . . . . ? Sm2 C58 C62 C61 70.9(4) . . . . ? C59 C58 C62 Sm2 -70.2(3) . . . . ? C63 C58 C62 Sm2 121.2(4) . . . . ? N2 Sm2 C62 C61 -31.5(3) . . . . ? C43 Sm2 C62 C61 146.0(3) . . . . ? C60 Sm2 C62 C61 -37.7(3) . . . . ? C58 Sm2 C62 C61 -115.1(5) . . . . ? C45 Sm2 C62 C61 136.7(3) . . . . ? C42 Sm2 C62 C61 115.4(3) . . . . ? C59 Sm2 C62 C61 -77.2(3) . . . . ? C44 Sm2 C62 C61 164.8(3) . . . . ? C41 Sm2 C62 C61 100.0(3) . . . . ? N2 Sm2 C62 C58 83.6(3) . . . . ? C43 Sm2 C62 C58 -98.9(3) . . . . ? C60 Sm2 C62 C58 77.4(3) . . . . ? C45 Sm2 C62 C58 -108.2(4) . . . . ? C61 Sm2 C62 C58 115.1(5) . . . . ? C42 Sm2 C62 C58 -129.5(3) . . . . ? C59 Sm2 C62 C58 37.9(3) . . . . ? C44 Sm2 C62 C58 -80.1(3) . . . . ? C41 Sm2 C62 C58 -144.9(3) . . . . ? C62 C58 C63 C65 -33.7(7) . . . . ? C59 C58 C63 C65 161.8(6) . . . . ? Sm2 C58 C63 C65 55.7(6) . . . . ? C62 C58 C63 C66 -155.4(5) . . . . ? C59 C58 C63 C66 40.1(9) . . . . ? Sm2 C58 C63 C66 -66.0(6) . . . . ? C62 C58 C63 C64 84.9(6) . . . . ? C59 C58 C63 C64 -79.6(7) . . . . ? Sm2 C58 C63 C64 174.4(4) . . . . ? C60 C59 C67 C69 118.4(6) . . . . ? C58 C59 C67 C69 -65.6(8) . . . . ? Sm2 C59 C67 C69 29.8(6) . . . . ? C60 C59 C67 C70 0.3(7) . . . . ? C58 C59 C67 C70 176.3(5) . . . . ? Sm2 C59 C67 C70 -88.3(5) . . . . ? C60 C59 C67 C68 -117.0(6) . . . . ? C58 C59 C67 C68 59.0(8) . . . . ? Sm2 C59 C67 C68 154.4(4) . . . . ? C62 C61 C71 C74 23.9(7) . . . . ? C60 C61 C71 C74 -171.8(5) . . . . ? Sm2 C61 C71 C74 -74.3(5) . . . . ? C62 C61 C71 C72 146.5(5) . . . . ? C60 C61 C71 C72 -49.2(7) . . . . ? Sm2 C61 C71 C72 48.3(6) . . . . ? C62 C61 C71 C73 -94.1(6) . . . . ? C60 C61 C71 C73 70.2(6) . . . . ? Sm2 C61 C71 C73 167.7(4) . . . . ? C79 N2 C75 C76 -0.3(8) . . . . ? Sm2 N2 C75 C76 173.8(4) . . . . ? N2 C75 C76 C77 0.8(9) . . . . ? C75 C76 C77 C78 -0.1(9) . . . . ? C75 C76 C77 C80 -179.2(6) . . . . ? C76 C77 C78 C79 -0.9(9) . . . . ? C80 C77 C78 C79 178.2(6) . . . . ? C75 N2 C79 C78 -0.8(8) . . . . ? Sm2 N2 C79 C78 -175.0(4) . . . . ? C77 C78 C79 N2 1.4(9) . . . . ? _diffrn_measured_fraction_theta_max 0.994 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.994 _refine_diff_density_max 0.898 _refine_diff_density_min -0.600 _refine_diff_density_rms 0.122 _database_code_depnum_ccdc_archive 'CCDC 961769' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_compound5 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C43 H71 N Sm, C9 H13 N' _chemical_formula_sum 'C52 H84 N2 Sm' _chemical_formula_weight 887.56 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 ' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.426(1) _cell_length_b 15.174(1) _cell_length_c 16.268(1) _cell_angle_alpha 102.872(1) _cell_angle_beta 103.379(1) _cell_angle_gamma 91.822(1) _cell_volume 2431.5(3) _cell_formula_units_Z 2 _cell_measurement_temperature 150.0(1) _cell_measurement_reflns_used 9180 _cell_measurement_theta_min 0.998 _cell_measurement_theta_max 30.034 _exptl_crystal_description block _exptl_crystal_colour black _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.212 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 944 _exptl_absorpt_coefficient_mu 1.241 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7894 _exptl_absorpt_correction_T_max 0.7894 _exptl_absorpt_process_details 'DENZO/SCALEPACK (Otwinowski & Minor, 1996)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 150.0(1) _diffrn_radiation_wavelength 0.71069 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Kappa APEX II' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 28492 _diffrn_reflns_av_R_equivalents 0.0470 _diffrn_reflns_av_sigmaI/netI 0.0546 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 2.12 _diffrn_reflns_theta_max 30.00 _reflns_number_total 13969 _reflns_number_gt 12501 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'COLLECT (Hooft, R.W.W., 1998)' _computing_cell_refinement 'DENZO (Otwinowski & Minor, 1997) & COLLECT' _computing_data_reduction 'DENZO & COLLECT' _computing_structure_solution 'SIR97 (Altomare et al., 1999)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'PLATON (Spek, 2009)' _computing_publication_material 'PLATON (Spek, 2009)' _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^)+(0.0000P)^2^+8.1844P] 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 13969 _refine_ls_number_parameters 534 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0622 _refine_ls_R_factor_gt 0.0532 _refine_ls_wR_factor_ref 0.1132 _refine_ls_wR_factor_gt 0.1069 _refine_ls_goodness_of_fit_ref 1.155 _refine_ls_restrained_S_all 1.155 _refine_ls_shift/su_max 0.001 _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 0.496571(18) 0.317009(12) 0.185836(12) 0.02079(5) Uani 1 1 d . . . C1 C 0.7083(3) 0.3153(2) 0.3378(2) 0.0238(7) Uani 1 1 d . . . C2 C 0.6625(4) 0.2208(2) 0.3002(2) 0.0238(7) Uani 1 1 d . . . C3 C 0.5306(4) 0.2111(3) 0.3106(2) 0.0263(7) Uani 1 1 d . . . H3 H 0.4752 0.1558 0.2916 0.032 Uiso 1 1 calc R . . C4 C 0.4941(4) 0.2941(2) 0.3528(2) 0.0249(7) Uani 1 1 d . A . C5 C 0.6025(3) 0.3580(2) 0.3671(2) 0.0234(7) Uani 1 1 d . . . H5 H 0.6046 0.4209 0.3928 0.028 Uiso 1 1 calc R . . C6 C 0.8458(4) 0.3682(3) 0.3585(2) 0.0293(8) Uani 1 1 d . . . C7 C 0.9487(4) 0.3278(3) 0.4201(3) 0.0386(10) Uani 1 1 d . . . H7A H 0.9188 0.3275 0.4729 0.058 Uiso 1 1 calc R . . H7B H 1.0336 0.3646 0.4357 0.058 Uiso 1 1 calc R . . H7C H 0.9596 0.2656 0.3911 0.058 Uiso 1 1 calc R . . C8 C 0.8406(4) 0.4679(3) 0.4067(3) 0.0367(9) Uani 1 1 d . . . H8A H 0.7723 0.4960 0.3712 0.055 Uiso 1 1 calc R . . H8B H 0.9267 0.5017 0.4168 0.055 Uiso 1 1 calc R . . H8C H 0.8196 0.4692 0.4626 0.055 Uiso 1 1 calc R . . C9 C 0.8948(4) 0.3751(3) 0.2776(3) 0.0382(10) Uani 1 1 d . . . H9A H 0.9089 0.3143 0.2466 0.057 Uiso 1 1 calc R . . H9B H 0.9783 0.4137 0.2955 0.057 Uiso 1 1 calc R . . H9C H 0.8284 0.4014 0.2390 0.057 Uiso 1 1 calc R . . C10 C 0.7293(4) 0.1340(3) 0.2710(3) 0.0296(8) Uani 1 1 d . . . C11 C 0.8444(4) 0.1454(3) 0.2290(3) 0.0378(9) Uani 1 1 d . . . H11A H 0.8766 0.0861 0.2101 0.057 Uiso 1 1 calc R . . H11B H 0.9164 0.1860 0.2714 0.057 Uiso 1 1 calc R . . H11C H 0.8139 0.1714 0.1786 0.057 Uiso 1 1 calc R . . C12 C 0.6285(5) 0.0614(3) 0.2043(3) 0.0383(10) Uani 1 1 d . . . H12A H 0.5589 0.0449 0.2310 0.057 Uiso 1 1 calc R . . H12B H 0.6733 0.0074 0.1855 0.057 Uiso 1 1 calc R . . H12C H 0.5890 0.0854 0.1539 0.057 Uiso 1 1 calc R . . C13 C 0.7815(5) 0.0945(3) 0.3515(3) 0.0430(11) Uani 1 1 d . . . H13A H 0.7077 0.0815 0.3761 0.064 Uiso 1 1 calc R . . H13B H 0.8473 0.1388 0.3953 0.064 Uiso 1 1 calc R . . H13C H 0.8225 0.0384 0.3339 0.064 Uiso 1 1 calc R . . C14 C 0.3664(4) 0.3129(3) 0.3800(3) 0.0291(8) Uani 1 1 d . . . C15 C 0.267(3) 0.2399(16) 0.351(3) 0.062(4) Uani 0.38(2) 1 d P A 1 H15A H 0.3054 0.1846 0.3629 0.093 Uiso 0.38(2) 1 calc PR A 1 H15B H 0.2301 0.2309 0.2882 0.093 Uiso 0.38(2) 1 calc PR A 1 H15C H 0.1967 0.2535 0.3814 0.093 Uiso 0.38(2) 1 calc PR A 1 C16 C 0.400(2) 0.3359(16) 0.4834(12) 0.046(5) Uani 0.38(2) 1 d P A 1 H16A H 0.4648 0.3892 0.5069 0.069 Uiso 0.38(2) 1 calc PR A 1 H16B H 0.4376 0.2840 0.5040 0.069 Uiso 0.38(2) 1 calc PR A 1 H16C H 0.3194 0.3488 0.5031 0.069 Uiso 0.38(2) 1 calc PR A 1 C17 C 0.3083(16) 0.4023(13) 0.3576(14) 0.044(4) Uani 0.38(2) 1 d P A 1 H17A H 0.2807 0.3939 0.2943 0.067 Uiso 0.38(2) 1 calc PR A 1 H17B H 0.3765 0.4534 0.3821 0.067 Uiso 0.38(2) 1 calc PR A 1 H17C H 0.2319 0.4150 0.3825 0.067 Uiso 0.38(2) 1 calc PR A 1 C15A C 0.2892(18) 0.2198(10) 0.3767(14) 0.062(4) Uani 0.62(2) 1 d P A 2 H15D H 0.3399 0.1915 0.4210 0.093 Uiso 0.62(2) 1 calc PR A 2 H15E H 0.2778 0.1791 0.3191 0.093 Uiso 0.62(2) 1 calc PR A 2 H15F H 0.2022 0.2314 0.3880 0.093 Uiso 0.62(2) 1 calc PR A 2 C16A C 0.3914(13) 0.3750(13) 0.4669(9) 0.069(5) Uani 0.62(2) 1 d P A 2 H16D H 0.3070 0.3870 0.4822 0.104 Uiso 0.62(2) 1 calc PR A 2 H16E H 0.4373 0.4322 0.4665 0.104 Uiso 0.62(2) 1 calc PR A 2 H16F H 0.4465 0.3471 0.5099 0.104 Uiso 0.62(2) 1 calc PR A 2 C17A C 0.2796(10) 0.3531(13) 0.3110(11) 0.064(4) Uani 0.62(2) 1 d P A 2 H17D H 0.2632 0.3098 0.2544 0.095 Uiso 0.62(2) 1 calc PR A 2 H17E H 0.3246 0.4097 0.3083 0.095 Uiso 0.62(2) 1 calc PR A 2 H17F H 0.1952 0.3656 0.3261 0.095 Uiso 0.62(2) 1 calc PR A 2 C18 C 0.2884(3) 0.2197(2) 0.0415(2) 0.0227(7) Uani 1 1 d . . . C19 C 0.2915(3) 0.3117(2) 0.0315(2) 0.0207(6) Uani 1 1 d . . . C20 C 0.4142(3) 0.3301(2) 0.0113(2) 0.0223(7) Uani 1 1 d . . . H20 H 0.4435 0.3866 0.0028 0.027 Uiso 1 1 calc R . . C21 C 0.4858(3) 0.2527(2) 0.0055(2) 0.0227(7) Uani 1 1 d . . . C22 C 0.4096(3) 0.1866(2) 0.0253(2) 0.0221(7) Uani 1 1 d . . . H22 H 0.4349 0.1275 0.0278 0.026 Uiso 1 1 calc R . . C23 C 0.1797(4) 0.1502(2) 0.0441(3) 0.0280(8) Uani 1 1 d . . . C24 C 0.1140(5) 0.0997(4) -0.0502(3) 0.0508(13) Uani 1 1 d . . . H24A H 0.1808 0.0697 -0.0774 0.076 Uiso 1 1 calc R . . H24B H 0.0741 0.1430 -0.0829 0.076 Uiso 1 1 calc R . . H24C H 0.0452 0.0540 -0.0504 0.076 Uiso 1 1 calc R . . C25 C 0.0698(4) 0.1863(3) 0.0873(3) 0.0373(10) Uani 1 1 d . . . H25A H 0.0082 0.1354 0.0857 0.056 Uiso 1 1 calc R . . H25B H 0.0221 0.2283 0.0560 0.056 Uiso 1 1 calc R . . H25C H 0.1089 0.2182 0.1479 0.056 Uiso 1 1 calc R . . C26 C 0.2407(5) 0.0803(3) 0.0931(4) 0.0442(12) Uani 1 1 d . . . H26A H 0.2874 0.1114 0.1526 0.066 Uiso 1 1 calc R . . H26B H 0.3031 0.0481 0.0632 0.066 Uiso 1 1 calc R . . H26C H 0.1704 0.0368 0.0948 0.066 Uiso 1 1 calc R . . C27 C 0.1875(4) 0.3814(3) 0.0307(2) 0.0261(7) Uani 1 1 d . . . C28 C 0.0654(4) 0.3457(3) -0.0460(3) 0.0361(9) Uani 1 1 d . . . H28A H 0.0223 0.2912 -0.0375 0.054 Uiso 1 1 calc R . . H28B H 0.0936 0.3308 -0.1005 0.054 Uiso 1 1 calc R . . H28C H 0.0030 0.3926 -0.0485 0.054 Uiso 1 1 calc R . . C29 C 0.1460(4) 0.4099(3) 0.1165(3) 0.0336(9) Uani 1 1 d . . . H29A H 0.2219 0.4420 0.1624 0.050 Uiso 1 1 calc R . . H29B H 0.1150 0.3559 0.1324 0.050 Uiso 1 1 calc R . . H29C H 0.0745 0.4501 0.1097 0.050 Uiso 1 1 calc R . . C30 C 0.2424(4) 0.4697(3) 0.0148(3) 0.0348(9) Uani 1 1 d . . . H30A H 0.1750 0.5133 0.0144 0.052 Uiso 1 1 calc R . . H30B H 0.2659 0.4566 -0.0414 0.052 Uiso 1 1 calc R . . H30C H 0.3213 0.4954 0.0612 0.052 Uiso 1 1 calc R . . C31 C 0.6158(3) 0.2428(2) -0.0215(2) 0.0240(7) Uani 1 1 d . . . C32 C 0.6535(4) 0.1453(3) -0.0329(3) 0.0377(10) Uani 1 1 d . . . H32A H 0.6627 0.1269 0.0220 0.057 Uiso 1 1 calc R . . H32B H 0.7377 0.1413 -0.0500 0.057 Uiso 1 1 calc R . . H32C H 0.5844 0.1051 -0.0782 0.057 Uiso 1 1 calc R . . C33 C 0.7266(4) 0.3046(3) 0.0470(3) 0.0371(9) Uani 1 1 d . . . H33A H 0.7054 0.3678 0.0531 0.056 Uiso 1 1 calc R . . H33B H 0.8099 0.2976 0.0290 0.056 Uiso 1 1 calc R . . H33C H 0.7358 0.2881 0.1028 0.056 Uiso 1 1 calc R . . C34 C 0.6041(5) 0.2709(4) -0.1076(3) 0.0425(11) Uani 1 1 d . . . H34A H 0.5374 0.2295 -0.1536 0.064 Uiso 1 1 calc R . . H34B H 0.6898 0.2681 -0.1228 0.064 Uiso 1 1 calc R . . H34C H 0.5777 0.3329 -0.1015 0.064 Uiso 1 1 calc R . . N1 N 0.5289(4) 0.4991(2) 0.2192(2) 0.0364(8) Uani 1 1 d . . . C35 C 0.4847(4) 0.5641(3) 0.2719(3) 0.0357(9) Uani 1 1 d . . . H35 H 0.4075 0.5499 0.2897 0.043 Uiso 1 1 calc R . . C36 C 0.5449(4) 0.6517(3) 0.3025(3) 0.0326(8) Uani 1 1 d . . . H36 H 0.5069 0.6956 0.3391 0.039 Uiso 1 1 calc R . . C37 C 0.6591(4) 0.6765(2) 0.2809(2) 0.0275(7) Uani 1 1 d . . . C38 C 0.7027(5) 0.6085(3) 0.2237(3) 0.0438(11) Uani 1 1 d . . . H38 H 0.7794 0.6207 0.2046 0.053 Uiso 1 1 calc R . . C39 C 0.6351(5) 0.5237(3) 0.1945(3) 0.0458(12) Uani 1 1 d . . . H39 H 0.6663 0.4798 0.1540 0.055 Uiso 1 1 calc R . . C40 C 0.7371(4) 0.7694(3) 0.3177(3) 0.0358(9) Uani 1 1 d . . . C41 C 0.6534(6) 0.8392(3) 0.3586(4) 0.0536(14) Uani 1 1 d . . . H41A H 0.6295 0.8205 0.4074 0.080 Uiso 1 1 calc R . . H41B H 0.5727 0.8432 0.3150 0.080 Uiso 1 1 calc R . . H41C H 0.7043 0.8987 0.3796 0.080 Uiso 1 1 calc R . . C42 C 0.8593(6) 0.7584(4) 0.3878(4) 0.0609(16) Uani 1 1 d . . . H42A H 0.9101 0.8175 0.4142 0.091 Uiso 1 1 calc R . . H42B H 0.9150 0.7158 0.3611 0.091 Uiso 1 1 calc R . . H42C H 0.8304 0.7351 0.4328 0.091 Uiso 1 1 calc R . . C43 C 0.7804(5) 0.8033(3) 0.2450(3) 0.0450(11) Uani 1 1 d . . . H43A H 0.8216 0.8656 0.2679 0.068 Uiso 1 1 calc R . . H43B H 0.7029 0.8020 0.1971 0.068 Uiso 1 1 calc R . . H43C H 0.8442 0.7640 0.2236 0.068 Uiso 1 1 calc R . . N2 N 0.7898(5) 0.3608(3) 0.6543(4) 0.0643(14) Uani 1 1 d . . . C44 C 0.7376(6) 0.2978(5) 0.5821(4) 0.0598(16) Uani 1 1 d . . . H44 H 0.7046 0.3173 0.5302 0.072 Uiso 1 1 calc R . . C45 C 0.7281(5) 0.2057(4) 0.5775(3) 0.0538(13) Uani 1 1 d . . . H45 H 0.6869 0.1645 0.5239 0.065 Uiso 1 1 calc R . . C46 C 0.7785(4) 0.1729(3) 0.6510(3) 0.0405(10) Uani 1 1 d . . . C47 C 0.8342(5) 0.2392(4) 0.7256(3) 0.0449(11) Uani 1 1 d . . . H47 H 0.8707 0.2222 0.7784 0.054 Uiso 1 1 calc R . . C48 C 0.8370(6) 0.3296(4) 0.7241(4) 0.0590(14) Uani 1 1 d . . . H48 H 0.8757 0.3727 0.7769 0.071 Uiso 1 1 calc R . . C49 C 0.7723(6) 0.0728(4) 0.6483(4) 0.0553(13) Uani 1 1 d . . . C50 C 0.8601(10) 0.0261(6) 0.5917(8) 0.129(2) Uani 1 1 d . . . H50A H 0.8557 -0.0389 0.5902 0.193 Uiso 1 1 calc R . . H50B H 0.9517 0.0526 0.6161 0.193 Uiso 1 1 calc R . . H50C H 0.8291 0.0346 0.5326 0.193 Uiso 1 1 calc R . . C51 C 0.6375(10) 0.0285(6) 0.6064(8) 0.129(2) Uani 1 1 d . . . H51A H 0.6405 -0.0376 0.5933 0.193 Uiso 1 1 calc R . . H51B H 0.6031 0.0476 0.5524 0.193 Uiso 1 1 calc R . . H51C H 0.5795 0.0459 0.6458 0.193 Uiso 1 1 calc R . . C52 C 0.8357(10) 0.0527(6) 0.7360(8) 0.129(2) Uani 1 1 d . . . H52A H 0.7755 0.0657 0.7746 0.193 Uiso 1 1 calc R . . H52B H 0.9191 0.0908 0.7624 0.193 Uiso 1 1 calc R . . H52C H 0.8532 -0.0114 0.7274 0.193 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 0.02061(9) 0.01818(8) 0.02232(9) 0.00405(6) 0.00346(6) 0.00184(6) C1 0.0206(16) 0.0252(17) 0.0224(16) 0.0026(13) 0.0021(13) 0.0026(13) C2 0.0246(17) 0.0250(17) 0.0210(16) 0.0046(13) 0.0047(13) 0.0057(13) C3 0.0258(17) 0.0257(17) 0.0302(19) 0.0113(14) 0.0083(14) 0.0022(14) C4 0.0232(17) 0.0276(17) 0.0234(17) 0.0050(14) 0.0058(13) 0.0039(14) C5 0.0252(17) 0.0250(16) 0.0190(15) 0.0043(13) 0.0041(13) 0.0054(13) C6 0.0197(16) 0.038(2) 0.0258(18) 0.0015(15) 0.0030(14) -0.0010(15) C7 0.0221(18) 0.051(3) 0.034(2) 0.0003(19) -0.0007(16) 0.0057(17) C8 0.0258(19) 0.037(2) 0.037(2) -0.0027(18) 0.0013(16) -0.0074(16) C9 0.029(2) 0.046(2) 0.036(2) 0.0027(19) 0.0077(17) -0.0024(18) C10 0.0315(19) 0.0282(18) 0.0309(19) 0.0098(15) 0.0075(16) 0.0105(15) C11 0.041(2) 0.037(2) 0.041(2) 0.0107(18) 0.0175(19) 0.0156(18) C12 0.049(3) 0.0251(19) 0.039(2) 0.0018(17) 0.013(2) 0.0091(18) C13 0.055(3) 0.037(2) 0.042(2) 0.0166(19) 0.011(2) 0.021(2) C14 0.0246(18) 0.036(2) 0.0307(19) 0.0122(16) 0.0105(15) 0.0059(15) C15 0.060(7) 0.029(7) 0.119(14) 0.019(5) 0.062(8) 0.006(4) C16 0.041(8) 0.076(13) 0.035(7) 0.030(8) 0.020(6) 0.003(8) C17 0.039(7) 0.054(9) 0.054(10) 0.027(8) 0.021(7) 0.022(7) C15A 0.060(7) 0.029(7) 0.119(14) 0.019(5) 0.062(8) 0.006(4) C16A 0.039(5) 0.107(13) 0.050(8) -0.021(7) 0.026(5) 0.000(7) C17A 0.030(4) 0.102(11) 0.085(9) 0.059(9) 0.028(5) 0.031(6) C18 0.0188(15) 0.0198(15) 0.0272(17) 0.0035(13) 0.0036(13) -0.0004(12) C19 0.0184(15) 0.0214(15) 0.0213(16) 0.0049(12) 0.0027(12) 0.0046(12) C20 0.0234(16) 0.0220(16) 0.0240(16) 0.0084(13) 0.0073(13) 0.0043(13) C21 0.0217(16) 0.0211(15) 0.0241(16) 0.0027(13) 0.0061(13) 0.0010(12) C22 0.0218(16) 0.0168(14) 0.0259(17) 0.0032(12) 0.0041(13) 0.0028(12) C23 0.0202(16) 0.0237(17) 0.038(2) 0.0044(15) 0.0067(15) -0.0028(13) C24 0.041(3) 0.052(3) 0.047(3) -0.008(2) 0.008(2) -0.022(2) C25 0.028(2) 0.034(2) 0.057(3) 0.019(2) 0.0178(19) 0.0036(16) C26 0.037(2) 0.0248(19) 0.079(4) 0.024(2) 0.018(2) 0.0012(17) C27 0.0246(17) 0.0275(17) 0.0293(18) 0.0112(14) 0.0073(14) 0.0093(14) C28 0.0250(19) 0.048(2) 0.036(2) 0.0148(19) 0.0025(16) 0.0133(17) C29 0.040(2) 0.035(2) 0.032(2) 0.0122(17) 0.0142(17) 0.0171(17) C30 0.035(2) 0.032(2) 0.045(2) 0.0173(18) 0.0148(18) 0.0132(17) C31 0.0209(16) 0.0269(17) 0.0245(17) 0.0049(14) 0.0072(13) 0.0028(13) C32 0.030(2) 0.029(2) 0.052(3) -0.0001(18) 0.0150(19) 0.0073(16) C33 0.0228(18) 0.036(2) 0.048(3) 0.0032(19) 0.0067(17) 0.0044(16) C34 0.040(2) 0.062(3) 0.034(2) 0.019(2) 0.0191(19) 0.016(2) N1 0.053(2) 0.0230(16) 0.0304(18) 0.0062(13) 0.0051(16) -0.0010(15) C35 0.037(2) 0.030(2) 0.042(2) 0.0091(17) 0.0117(18) -0.0007(17) C36 0.039(2) 0.0248(18) 0.034(2) 0.0015(15) 0.0157(17) 0.0005(16) C37 0.035(2) 0.0231(17) 0.0262(18) 0.0093(14) 0.0072(15) 0.0051(14) C38 0.055(3) 0.031(2) 0.057(3) 0.010(2) 0.036(2) 0.008(2) C39 0.071(3) 0.027(2) 0.048(3) 0.0055(19) 0.033(3) 0.012(2) C40 0.041(2) 0.0273(19) 0.037(2) 0.0057(17) 0.0098(18) -0.0067(17) C41 0.074(4) 0.026(2) 0.061(3) -0.002(2) 0.029(3) -0.008(2) C42 0.055(3) 0.072(4) 0.046(3) 0.017(3) -0.007(2) -0.021(3) C43 0.056(3) 0.036(2) 0.045(3) 0.010(2) 0.019(2) -0.007(2) N2 0.059(3) 0.061(3) 0.087(4) 0.031(3) 0.029(3) 0.025(2) C44 0.053(3) 0.091(5) 0.058(3) 0.045(3) 0.027(3) 0.032(3) C45 0.051(3) 0.078(4) 0.032(2) 0.010(2) 0.010(2) 0.013(3) C46 0.036(2) 0.048(3) 0.039(2) 0.007(2) 0.0154(19) 0.0066(19) C47 0.045(3) 0.053(3) 0.033(2) 0.007(2) 0.0035(19) 0.010(2) C48 0.060(3) 0.051(3) 0.061(4) 0.007(3) 0.011(3) 0.012(3) C49 0.054(3) 0.048(3) 0.060(3) 0.008(3) 0.009(3) -0.002(2) C50 0.130(5) 0.064(3) 0.197(7) 0.040(4) 0.040(5) 0.021(3) C51 0.130(5) 0.064(3) 0.197(7) 0.040(4) 0.040(5) 0.021(3) C52 0.130(5) 0.064(3) 0.197(7) 0.040(4) 0.040(5) 0.021(3) _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 N1 2.688(3) . ? Sm1 C5 2.817(3) . ? Sm1 C4 2.820(4) . ? Sm1 C20 2.824(3) . ? Sm1 C3 2.826(4) . ? Sm1 C22 2.836(3) . ? Sm1 C21 2.852(4) . ? Sm1 C19 2.880(3) . ? Sm1 C18 2.880(3) . ? Sm1 C2 2.909(4) . ? Sm1 C1 2.914(4) . ? C1 C5 1.420(5) . ? C1 C2 1.445(5) . ? C1 C6 1.548(5) . ? C2 C3 1.431(5) . ? C2 C10 1.542(5) . ? C3 C4 1.403(5) . ? C3 H3 0.9500 . ? C4 C5 1.407(5) . ? C4 C14 1.514(5) . ? C5 H5 0.9500 . ? C6 C7 1.533(6) . ? C6 C9 1.540(6) . ? C6 C8 1.550(6) . ? C7 H7A 0.9800 . ? C7 H7B 0.9800 . ? C7 H7C 0.9800 . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C10 C11 1.535(6) . ? C10 C12 1.537(6) . ? C10 C13 1.552(6) . ? C11 H11A 0.9800 . ? C11 H11B 0.9800 . ? C11 H11C 0.9800 . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? C13 H13A 0.9800 . ? C13 H13B 0.9800 . ? C13 H13C 0.9800 . ? C14 C15 1.41(3) . ? C14 C16A 1.476(13) . ? C14 C17A 1.522(10) . ? C14 C17 1.584(15) . ? C14 C15A 1.587(15) . ? C14 C16 1.593(19) . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 0.9800 . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C15A H15D 0.9800 . ? C15A H15E 0.9800 . ? C15A H15F 0.9800 . ? C16A H16D 0.9800 . ? C16A H16E 0.9800 . ? C16A H16F 0.9800 . ? C17A H17D 0.9800 . ? C17A H17E 0.9800 . ? C17A H17F 0.9800 . ? C18 C22 1.434(5) . ? C18 C19 1.441(5) . ? C18 C23 1.537(5) . ? C19 C20 1.427(5) . ? C19 C27 1.539(5) . ? C20 C21 1.409(5) . ? C20 H20 0.9500 . ? C21 C22 1.397(5) . ? C21 C31 1.520(5) . ? C22 H22 0.9500 . ? C23 C25 1.532(5) . ? C23 C26 1.533(6) . ? C23 C24 1.538(6) . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C24 H24C 0.9800 . ? C25 H25A 0.9800 . ? C25 H25B 0.9800 . ? C25 H25C 0.9800 . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? C27 C29 1.532(5) . ? C27 C30 1.537(5) . ? C27 C28 1.546(5) . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? C29 H29A 0.9800 . ? C29 H29B 0.9800 . ? C29 H29C 0.9800 . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C30 H30C 0.9800 . ? C31 C32 1.525(5) . ? C31 C33 1.525(5) . ? C31 C34 1.532(6) . ? C32 H32A 0.9800 . ? C32 H32B 0.9800 . ? C32 H32C 0.9800 . ? C33 H33A 0.9800 . ? C33 H33B 0.9800 . ? C33 H33C 0.9800 . ? C34 H34A 0.9800 . ? C34 H34B 0.9800 . ? C34 H34C 0.9800 . ? N1 C35 1.326(5) . ? N1 C39 1.332(6) . ? C35 C36 1.384(5) . ? C35 H35 0.9500 . ? C36 C37 1.380(5) . ? C36 H36 0.9500 . ? C37 C38 1.391(6) . ? C37 C40 1.528(5) . ? C38 C39 1.376(6) . ? C38 H38 0.9500 . ? C39 H39 0.9500 . ? C40 C41 1.530(7) . ? C40 C43 1.540(6) . ? C40 C42 1.542(7) . ? C41 H41A 0.9800 . ? C41 H41B 0.9800 . ? C41 H41C 0.9800 . ? C42 H42A 0.9800 . ? C42 H42B 0.9800 . ? C42 H42C 0.9800 . ? C43 H43A 0.9800 . ? C43 H43B 0.9800 . ? C43 H43C 0.9800 . ? N2 C48 1.323(8) . ? N2 C44 1.326(8) . ? C44 C45 1.382(8) . ? C44 H44 0.9500 . ? C45 C46 1.394(7) . ? C45 H45 0.9500 . ? C46 C47 1.384(6) . ? C46 C49 1.509(7) . ? C47 C48 1.377(7) . ? C47 H47 0.9500 . ? C48 H48 0.9500 . ? C49 C51 1.478(11) . ? C49 C50 1.526(11) . ? C49 C52 1.529(12) . ? C50 H50A 0.9800 . ? C50 H50B 0.9800 . ? C50 H50C 0.9800 . ? C51 H51A 0.9800 . ? C51 H51B 0.9800 . ? C51 H51C 0.9800 . ? C52 H52A 0.9800 . ? C52 H52B 0.9800 . ? C52 H52C 0.9800 . ? 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 N1 Sm1 C5 79.89(11) . . ? N1 Sm1 C4 100.07(11) . . ? C5 Sm1 C4 28.91(10) . . ? N1 Sm1 C20 83.63(10) . . ? C5 Sm1 C20 163.19(10) . . ? C4 Sm1 C20 162.32(10) . . ? N1 Sm1 C3 126.22(11) . . ? C5 Sm1 C3 46.88(11) . . ? C4 Sm1 C3 28.78(10) . . ? C20 Sm1 C3 149.90(11) . . ? N1 Sm1 C22 130.24(10) . . ? C5 Sm1 C22 149.68(10) . . ? C4 Sm1 C22 127.27(10) . . ? C20 Sm1 C22 46.61(10) . . ? C3 Sm1 C22 103.45(11) . . ? N1 Sm1 C21 106.22(11) . . ? C5 Sm1 C21 158.41(10) . . ? C4 Sm1 C21 153.70(10) . . ? C20 Sm1 C21 28.74(10) . . ? C3 Sm1 C21 125.97(11) . . ? C22 Sm1 C21 28.43(10) . . ? N1 Sm1 C19 90.74(10) . . ? C5 Sm1 C19 153.63(10) . . ? C4 Sm1 C19 133.36(10) . . ? C20 Sm1 C19 28.96(9) . . ? C3 Sm1 C19 132.36(10) . . ? C22 Sm1 C19 47.25(10) . . ? C21 Sm1 C19 47.96(10) . . ? N1 Sm1 C18 119.38(11) . . ? C5 Sm1 C18 146.52(10) . . ? C4 Sm1 C18 117.66(10) . . ? C20 Sm1 C18 47.57(10) . . ? C3 Sm1 C18 105.81(11) . . ? C22 Sm1 C18 29.04(9) . . ? C21 Sm1 C18 48.08(10) . . ? C19 Sm1 C18 28.97(9) . . ? N1 Sm1 C2 119.95(11) . . ? C5 Sm1 C2 47.37(10) . . ? C4 Sm1 C2 48.05(10) . . ? C20 Sm1 C2 143.53(10) . . ? C3 Sm1 C2 28.86(10) . . ? C22 Sm1 C2 104.48(10) . . ? C21 Sm1 C2 114.97(10) . . ? C19 Sm1 C2 149.28(10) . . ? C18 Sm1 C2 120.59(10) . . ? N1 Sm1 C1 91.23(11) . . ? C5 Sm1 C1 28.63(10) . . ? C4 Sm1 C1 47.75(10) . . ? C20 Sm1 C1 149.89(10) . . ? C3 Sm1 C1 47.03(10) . . ? C22 Sm1 C1 130.23(10) . . ? C21 Sm1 C1 129.80(10) . . ? C19 Sm1 C1 177.45(10) . . ? C18 Sm1 C1 149.26(10) . . ? C2 Sm1 C1 28.73(10) . . ? C5 C1 C2 106.9(3) . . ? C5 C1 C6 120.2(3) . . ? C2 C1 C6 132.4(3) . . ? C5 C1 Sm1 71.9(2) . . ? C2 C1 Sm1 75.4(2) . . ? C6 C1 Sm1 123.5(2) . . ? C3 C2 C1 105.7(3) . . ? C3 C2 C10 118.1(3) . . ? C1 C2 C10 134.9(3) . . ? C3 C2 Sm1 72.4(2) . . ? C1 C2 Sm1 75.8(2) . . ? C10 C2 Sm1 125.9(2) . . ? C4 C3 C2 110.8(3) . . ? C4 C3 Sm1 75.3(2) . . ? C2 C3 Sm1 78.8(2) . . ? C4 C3 H3 124.6 . . ? C2 C3 H3 124.6 . . ? Sm1 C3 H3 113.2 . . ? C3 C4 C5 106.0(3) . . ? C3 C4 C14 128.1(3) . . ? C5 C4 C14 125.9(3) . . ? C3 C4 Sm1 75.9(2) . . ? C5 C4 Sm1 75.4(2) . . ? C14 C4 Sm1 115.3(2) . . ? C4 C5 C1 110.5(3) . . ? C4 C5 Sm1 75.7(2) . . ? C1 C5 Sm1 79.5(2) . . ? C4 C5 H5 124.8 . . ? C1 C5 H5 124.8 . . ? Sm1 C5 H5 112.2 . . ? C7 C6 C9 110.4(3) . . ? C7 C6 C1 110.6(3) . . ? C9 C6 C1 114.2(3) . . ? C7 C6 C8 106.3(3) . . ? C9 C6 C8 104.9(4) . . ? C1 C6 C8 110.1(3) . . ? C6 C7 H7A 109.5 . . ? C6 C7 H7B 109.5 . . ? H7A C7 H7B 109.5 . . ? C6 C7 H7C 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? C6 C8 H8A 109.5 . . ? C6 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? C6 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C6 C9 H9A 109.5 . . ? C6 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? C6 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C11 C10 C12 106.1(3) . . ? C11 C10 C2 116.0(3) . . ? C12 C10 C2 110.8(3) . . ? C11 C10 C13 108.2(3) . . ? C12 C10 C13 107.1(3) . . ? C2 C10 C13 108.3(3) . . ? C10 C11 H11A 109.5 . . ? C10 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? C10 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? C10 C12 H12A 109.5 . . ? C10 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? C10 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C10 C13 H13A 109.5 . . ? C10 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? C10 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? C15 C14 C16A 122.8(15) . . ? C15 C14 C4 115.4(12) . . ? C16A C14 C4 111.3(6) . . ? C15 C14 C17A 84.7(12) . . ? C16A C14 C17A 111.4(8) . . ? C4 C14 C17A 107.1(5) . . ? C15 C14 C17 110.5(12) . . ? C16A C14 C17 78.1(8) . . ? C4 C14 C17 113.0(6) . . ? C17A C14 C17 34.5(6) . . ? C15 C14 C15A 21.3(17) . . ? C16A C14 C15A 111.5(10) . . ? C4 C14 C15A 109.5(6) . . ? C17A C14 C15A 105.9(9) . . ? C17 C14 C15A 128.8(8) . . ? C15 C14 C16 106.3(16) . . ? C16A C14 C16 26.2(9) . . ? C4 C14 C16 107.5(8) . . ? C17A C14 C16 134.2(9) . . ? C17 C14 C16 103.2(10) . . ? C15A C14 C16 89.8(10) . . ? C14 C15 H15A 109.5 . . ? C14 C15 H15B 109.5 . . ? C14 C15 H15C 109.5 . . ? C14 C16 H16A 109.5 . . ? C14 C16 H16B 109.5 . . ? C14 C16 H16C 109.5 . . ? C14 C17 H17A 109.5 . . ? C14 C17 H17B 109.5 . . ? C14 C17 H17C 109.5 . . ? C14 C15A H15D 109.5 . . ? C14 C15A H15E 109.5 . . ? H15D C15A H15E 109.5 . . ? C14 C15A H15F 109.5 . . ? H15D C15A H15F 109.5 . . ? H15E C15A H15F 109.5 . . ? C14 C16A H16D 109.5 . . ? C14 C16A H16E 109.5 . . ? H16D C16A H16E 109.5 . . ? C14 C16A H16F 109.5 . . ? H16D C16A H16F 109.5 . . ? H16E C16A H16F 109.5 . . ? C14 C17A H17D 109.5 . . ? C14 C17A H17E 109.5 . . ? H17D C17A H17E 109.5 . . ? C14 C17A H17F 109.5 . . ? H17D C17A H17F 109.5 . . ? H17E C17A H17F 109.5 . . ? C22 C18 C19 105.7(3) . . ? C22 C18 C23 117.8(3) . . ? C19 C18 C23 134.7(3) . . ? C22 C18 Sm1 73.77(19) . . ? C19 C18 Sm1 75.50(19) . . ? C23 C18 Sm1 126.9(2) . . ? C20 C19 C18 106.7(3) . . ? C20 C19 C27 120.7(3) . . ? C18 C19 C27 132.3(3) . . ? C20 C19 Sm1 73.35(19) . . ? C18 C19 Sm1 75.53(19) . . ? C27 C19 Sm1 121.1(2) . . ? C21 C20 C19 110.5(3) . . ? C21 C20 Sm1 76.7(2) . . ? C19 C20 Sm1 77.7(2) . . ? C21 C20 H20 124.8 . . ? C19 C20 H20 124.8 . . ? Sm1 C20 H20 112.8 . . ? C22 C21 C20 105.9(3) . . ? C22 C21 C31 127.7(3) . . ? C20 C21 C31 126.4(3) . . ? C22 C21 Sm1 75.1(2) . . ? C20 C21 Sm1 74.5(2) . . ? C31 C21 Sm1 118.1(2) . . ? C21 C22 C18 111.2(3) . . ? C21 C22 Sm1 76.4(2) . . ? C18 C22 Sm1 77.2(2) . . ? C21 C22 H22 124.4 . . ? C18 C22 H22 124.4 . . ? Sm1 C22 H22 113.8 . . ? C25 C23 C26 105.3(3) . . ? C25 C23 C18 117.5(3) . . ? C26 C23 C18 110.2(3) . . ? C25 C23 C24 107.7(4) . . ? C26 C23 C24 108.0(4) . . ? C18 C23 C24 107.8(3) . . ? C23 C24 H24A 109.5 . . ? C23 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? C23 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C23 C25 H25A 109.5 . . ? C23 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? C23 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? C23 C26 H26A 109.5 . . ? C23 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C23 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C29 C27 C30 105.3(3) . . ? C29 C27 C19 114.0(3) . . ? C30 C27 C19 110.5(3) . . ? C29 C27 C28 110.8(3) . . ? C30 C27 C28 105.6(3) . . ? C19 C27 C28 110.3(3) . . ? C27 C28 H28A 109.5 . . ? C27 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C27 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C27 C29 H29A 109.5 . . ? C27 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? C27 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C27 C30 H30A 109.5 . . ? C27 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? C27 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C21 C31 C32 111.5(3) . . ? C21 C31 C33 110.1(3) . . ? C32 C31 C33 108.6(3) . . ? C21 C31 C34 109.8(3) . . ? C32 C31 C34 108.7(3) . . ? C33 C31 C34 108.0(3) . . ? C31 C32 H32A 109.5 . . ? C31 C32 H32B 109.5 . . ? H32A C32 H32B 109.5 . . ? C31 C32 H32C 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? C31 C33 H33A 109.5 . . ? C31 C33 H33B 109.5 . . ? H33A C33 H33B 109.5 . . ? C31 C33 H33C 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? C31 C34 H34A 109.5 . . ? C31 C34 H34B 109.5 . . ? H34A C34 H34B 109.5 . . ? C31 C34 H34C 109.5 . . ? H34A C34 H34C 109.5 . . ? H34B C34 H34C 109.5 . . ? C35 N1 C39 115.5(4) . . ? C35 N1 Sm1 132.6(3) . . ? C39 N1 Sm1 109.3(3) . . ? N1 C35 C36 123.6(4) . . ? N1 C35 H35 118.2 . . ? C36 C35 H35 118.2 . . ? C37 C36 C35 121.2(4) . . ? C37 C36 H36 119.4 . . ? C35 C36 H36 119.4 . . ? C36 C37 C38 114.8(4) . . ? C36 C37 C40 124.2(4) . . ? C38 C37 C40 120.9(4) . . ? C39 C38 C37 120.3(4) . . ? C39 C38 H38 119.8 . . ? C37 C38 H38 119.8 . . ? N1 C39 C38 124.5(4) . . ? N1 C39 H39 117.8 . . ? C38 C39 H39 117.8 . . ? C37 C40 C41 111.0(4) . . ? C37 C40 C43 110.3(4) . . ? C41 C40 C43 108.4(4) . . ? C37 C40 C42 107.4(4) . . ? C41 C40 C42 109.5(4) . . ? C43 C40 C42 110.3(4) . . ? C40 C41 H41A 109.5 . . ? C40 C41 H41B 109.5 . . ? H41A C41 H41B 109.5 . . ? C40 C41 H41C 109.5 . . ? H41A C41 H41C 109.5 . . ? H41B C41 H41C 109.5 . . ? C40 C42 H42A 109.5 . . ? C40 C42 H42B 109.5 . . ? H42A C42 H42B 109.5 . . ? C40 C42 H42C 109.5 . . ? H42A C42 H42C 109.5 . . ? H42B C42 H42C 109.5 . . ? C40 C43 H43A 109.5 . . ? C40 C43 H43B 109.5 . . ? H43A C43 H43B 109.5 . . ? C40 C43 H43C 109.5 . . ? H43A C43 H43C 109.5 . . ? H43B C43 H43C 109.5 . . ? C48 N2 C44 115.2(5) . . ? N2 C44 C45 124.3(5) . . ? N2 C44 H44 117.9 . . ? C45 C44 H44 117.9 . . ? C44 C45 C46 120.5(5) . . ? C44 C45 H45 119.8 . . ? C46 C45 H45 119.8 . . ? C47 C46 C45 114.7(5) . . ? C47 C46 C49 123.2(5) . . ? C45 C46 C49 122.1(5) . . ? C48 C47 C46 120.5(5) . . ? C48 C47 H47 119.7 . . ? C46 C47 H47 119.7 . . ? N2 C48 C47 124.8(6) . . ? N2 C48 H48 117.6 . . ? C47 C48 H48 117.6 . . ? C51 C49 C46 111.3(5) . . ? C51 C49 C50 105.3(7) . . ? C46 C49 C50 109.7(5) . . ? C51 C49 C52 115.2(7) . . ? C46 C49 C52 112.9(5) . . ? C50 C49 C52 101.6(7) . . ? C49 C50 H50A 109.5 . . ? C49 C50 H50B 109.5 . . ? H50A C50 H50B 109.5 . . ? C49 C50 H50C 109.5 . . ? H50A C50 H50C 109.5 . . ? H50B C50 H50C 109.5 . . ? C49 C51 H51A 109.5 . . ? C49 C51 H51B 109.5 . . ? H51A C51 H51B 109.5 . . ? C49 C51 H51C 109.5 . . ? H51A C51 H51C 109.5 . . ? H51B C51 H51C 109.5 . . ? C49 C52 H52A 109.5 . . ? C49 C52 H52B 109.5 . . ? H52A C52 H52B 109.5 . . ? C49 C52 H52C 109.5 . . ? H52A C52 H52C 109.5 . . ? H52B C52 H52C 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N1 Sm1 C1 C5 66.1(2) . . . . ? C4 Sm1 C1 C5 -36.5(2) . . . . ? C20 Sm1 C1 C5 145.4(2) . . . . ? C3 Sm1 C1 C5 -75.9(2) . . . . ? C22 Sm1 C1 C5 -144.1(2) . . . . ? C21 Sm1 C1 C5 178.49(19) . . . . ? C19 Sm1 C1 C5 -153(2) . . . . ? C18 Sm1 C1 C5 -109.0(3) . . . . ? C2 Sm1 C1 C5 -113.7(3) . . . . ? N1 Sm1 C1 C2 179.7(2) . . . . ? C5 Sm1 C1 C2 113.7(3) . . . . ? C4 Sm1 C1 C2 77.2(2) . . . . ? C20 Sm1 C1 C2 -100.9(3) . . . . ? C3 Sm1 C1 C2 37.7(2) . . . . ? C22 Sm1 C1 C2 -30.4(3) . . . . ? C21 Sm1 C1 C2 -67.9(2) . . . . ? C19 Sm1 C1 C2 -40(2) . . . . ? C18 Sm1 C1 C2 4.7(3) . . . . ? N1 Sm1 C1 C6 -48.7(3) . . . . ? C5 Sm1 C1 C6 -114.8(4) . . . . ? C4 Sm1 C1 C6 -151.2(3) . . . . ? C20 Sm1 C1 C6 30.7(4) . . . . ? C3 Sm1 C1 C6 169.3(3) . . . . ? C22 Sm1 C1 C6 101.1(3) . . . . ? C21 Sm1 C1 C6 63.7(3) . . . . ? C19 Sm1 C1 C6 92(2) . . . . ? C18 Sm1 C1 C6 136.2(3) . . . . ? C2 Sm1 C1 C6 131.6(4) . . . . ? C5 C1 C2 C3 -1.2(4) . . . . ? C6 C1 C2 C3 171.0(4) . . . . ? Sm1 C1 C2 C3 -66.7(2) . . . . ? C5 C1 C2 C10 -167.4(4) . . . . ? C6 C1 C2 C10 4.8(7) . . . . ? Sm1 C1 C2 C10 127.1(4) . . . . ? C5 C1 C2 Sm1 65.5(2) . . . . ? C6 C1 C2 Sm1 -122.3(4) . . . . ? N1 Sm1 C2 C3 111.6(2) . . . . ? C5 Sm1 C2 C3 75.3(2) . . . . ? C4 Sm1 C2 C3 35.8(2) . . . . ? C20 Sm1 C2 C3 -124.1(2) . . . . ? C22 Sm1 C2 C3 -91.7(2) . . . . ? C21 Sm1 C2 C3 -119.8(2) . . . . ? C19 Sm1 C2 C3 -71.3(3) . . . . ? C18 Sm1 C2 C3 -65.3(2) . . . . ? C1 Sm1 C2 C3 111.9(3) . . . . ? N1 Sm1 C2 C1 -0.3(2) . . . . ? C5 Sm1 C2 C1 -36.6(2) . . . . ? C4 Sm1 C2 C1 -76.1(2) . . . . ? C20 Sm1 C2 C1 124.0(2) . . . . ? C3 Sm1 C2 C1 -111.9(3) . . . . ? C22 Sm1 C2 C1 156.4(2) . . . . ? C21 Sm1 C2 C1 128.3(2) . . . . ? C19 Sm1 C2 C1 176.8(2) . . . . ? C18 Sm1 C2 C1 -177.23(19) . . . . ? N1 Sm1 C2 C10 -136.1(3) . . . . ? C5 Sm1 C2 C10 -172.3(4) . . . . ? C4 Sm1 C2 C10 148.2(3) . . . . ? C20 Sm1 C2 C10 -11.7(4) . . . . ? C3 Sm1 C2 C10 112.4(4) . . . . ? C22 Sm1 C2 C10 20.7(3) . . . . ? C21 Sm1 C2 C10 -7.4(3) . . . . ? C19 Sm1 C2 C10 41.1(4) . . . . ? C18 Sm1 C2 C10 47.0(3) . . . . ? C1 Sm1 C2 C10 -135.7(4) . . . . ? C1 C2 C3 C4 -0.3(4) . . . . ? C10 C2 C3 C4 168.7(3) . . . . ? Sm1 C2 C3 C4 -69.4(3) . . . . ? C1 C2 C3 Sm1 69.2(2) . . . . ? C10 C2 C3 Sm1 -121.9(3) . . . . ? N1 Sm1 C3 C4 27.9(3) . . . . ? C5 Sm1 C3 C4 38.2(2) . . . . ? C20 Sm1 C3 C4 -143.7(2) . . . . ? C22 Sm1 C3 C4 -149.1(2) . . . . ? C21 Sm1 C3 C4 -168.4(2) . . . . ? C19 Sm1 C3 C4 -105.7(2) . . . . ? C18 Sm1 C3 C4 -119.1(2) . . . . ? C2 Sm1 C3 C4 115.3(3) . . . . ? C1 Sm1 C3 C4 77.7(2) . . . . ? N1 Sm1 C3 C2 -87.3(2) . . . . ? C5 Sm1 C3 C2 -77.1(2) . . . . ? C4 Sm1 C3 C2 -115.3(3) . . . . ? C20 Sm1 C3 C2 101.1(3) . . . . ? C22 Sm1 C3 C2 95.7(2) . . . . ? C21 Sm1 C3 C2 76.3(2) . . . . ? C19 Sm1 C3 C2 139.1(2) . . . . ? C18 Sm1 C3 C2 125.6(2) . . . . ? C1 Sm1 C3 C2 -37.55(19) . . . . ? C2 C3 C4 C5 1.6(4) . . . . ? Sm1 C3 C4 C5 -70.0(2) . . . . ? C2 C3 C4 C14 -177.1(4) . . . . ? Sm1 C3 C4 C14 111.2(4) . . . . ? C2 C3 C4 Sm1 71.6(3) . . . . ? N1 Sm1 C4 C3 -157.4(2) . . . . ? C5 Sm1 C4 C3 -111.1(3) . . . . ? C20 Sm1 C4 C3 101.8(4) . . . . ? C22 Sm1 C4 C3 38.9(3) . . . . ? C21 Sm1 C4 C3 21.5(4) . . . . ? C19 Sm1 C4 C3 101.9(2) . . . . ? C18 Sm1 C4 C3 71.6(2) . . . . ? C2 Sm1 C4 C3 -35.9(2) . . . . ? C1 Sm1 C4 C3 -75.0(2) . . . . ? N1 Sm1 C4 C5 -46.3(2) . . . . ? C20 Sm1 C4 C5 -147.1(3) . . . . ? C3 Sm1 C4 C5 111.1(3) . . . . ? C22 Sm1 C4 C5 150.00(19) . . . . ? C21 Sm1 C4 C5 132.6(2) . . . . ? C19 Sm1 C4 C5 -147.03(19) . . . . ? C18 Sm1 C4 C5 -177.30(19) . . . . ? C2 Sm1 C4 C5 75.2(2) . . . . ? C1 Sm1 C4 C5 36.09(19) . . . . ? N1 Sm1 C4 C14 76.8(3) . . . . ? C5 Sm1 C4 C14 123.2(4) . . . . ? C20 Sm1 C4 C14 -23.9(5) . . . . ? C3 Sm1 C4 C14 -125.7(4) . . . . ? C22 Sm1 C4 C14 -86.8(3) . . . . ? C21 Sm1 C4 C14 -104.2(3) . . . . ? C19 Sm1 C4 C14 -23.9(3) . . . . ? C18 Sm1 C4 C14 -54.1(3) . . . . ? C2 Sm1 C4 C14 -161.7(3) . . . . ? C1 Sm1 C4 C14 159.3(3) . . . . ? C3 C4 C5 C1 -2.5(4) . . . . ? C14 C4 C5 C1 176.4(3) . . . . ? Sm1 C4 C5 C1 -72.8(3) . . . . ? C3 C4 C5 Sm1 70.3(3) . . . . ? C14 C4 C5 Sm1 -110.9(4) . . . . ? C2 C1 C5 C4 2.3(4) . . . . ? C6 C1 C5 C4 -171.0(3) . . . . ? Sm1 C1 C5 C4 70.2(3) . . . . ? C2 C1 C5 Sm1 -67.9(2) . . . . ? C6 C1 C5 Sm1 118.7(3) . . . . ? N1 Sm1 C5 C4 133.7(2) . . . . ? C20 Sm1 C5 C4 145.2(3) . . . . ? C3 Sm1 C5 C4 -38.0(2) . . . . ? C22 Sm1 C5 C4 -52.0(3) . . . . ? C21 Sm1 C5 C4 -117.6(3) . . . . ? C19 Sm1 C5 C4 63.0(3) . . . . ? C18 Sm1 C5 C4 4.3(3) . . . . ? C2 Sm1 C5 C4 -77.7(2) . . . . ? C1 Sm1 C5 C4 -114.5(3) . . . . ? N1 Sm1 C5 C1 -111.8(2) . . . . ? C4 Sm1 C5 C1 114.5(3) . . . . ? C20 Sm1 C5 C1 -100.3(4) . . . . ? C3 Sm1 C5 C1 76.5(2) . . . . ? C22 Sm1 C5 C1 62.5(3) . . . . ? C21 Sm1 C5 C1 -3.2(4) . . . . ? C19 Sm1 C5 C1 177.4(2) . . . . ? C18 Sm1 C5 C1 118.8(2) . . . . ? C2 Sm1 C5 C1 36.8(2) . . . . ? C5 C1 C6 C7 113.6(4) . . . . ? C2 C1 C6 C7 -57.8(5) . . . . ? Sm1 C1 C6 C7 -159.1(2) . . . . ? C5 C1 C6 C9 -121.2(4) . . . . ? C2 C1 C6 C9 67.4(6) . . . . ? Sm1 C1 C6 C9 -33.8(4) . . . . ? C5 C1 C6 C8 -3.5(5) . . . . ? C2 C1 C6 C8 -174.9(4) . . . . ? Sm1 C1 C6 C8 83.8(4) . . . . ? C3 C2 C10 C11 158.4(4) . . . . ? C1 C2 C10 C11 -36.7(6) . . . . ? Sm1 C2 C10 C11 70.5(4) . . . . ? C3 C2 C10 C12 37.4(5) . . . . ? C1 C2 C10 C12 -157.7(4) . . . . ? Sm1 C2 C10 C12 -50.5(4) . . . . ? C3 C2 C10 C13 -79.8(4) . . . . ? C1 C2 C10 C13 85.1(5) . . . . ? Sm1 C2 C10 C13 -167.7(3) . . . . ? C3 C4 C14 C15 -7.4(17) . . . . ? C5 C4 C14 C15 174.1(16) . . . . ? Sm1 C4 C14 C15 84.2(16) . . . . ? C3 C4 C14 C16A 138.5(10) . . . . ? C5 C4 C14 C16A -40.1(11) . . . . ? Sm1 C4 C14 C16A -129.9(10) . . . . ? C3 C4 C14 C17A -99.5(9) . . . . ? C5 C4 C14 C17A 81.9(9) . . . . ? Sm1 C4 C14 C17A -8.0(9) . . . . ? C3 C4 C14 C17 -135.8(10) . . . . ? C5 C4 C14 C17 45.7(10) . . . . ? Sm1 C4 C14 C17 -44.2(10) . . . . ? C3 C4 C14 C15A 14.9(10) . . . . ? C5 C4 C14 C15A -163.7(9) . . . . ? Sm1 C4 C14 C15A 106.4(9) . . . . ? C3 C4 C14 C16 111.0(9) . . . . ? C5 C4 C14 C16 -67.5(9) . . . . ? Sm1 C4 C14 C16 -157.4(8) . . . . ? N1 Sm1 C18 C22 120.9(2) . . . . ? C5 Sm1 C18 C22 -120.0(2) . . . . ? C4 Sm1 C18 C22 -117.7(2) . . . . ? C20 Sm1 C18 C22 74.3(2) . . . . ? C3 Sm1 C18 C22 -89.3(2) . . . . ? C21 Sm1 C18 C22 35.17(19) . . . . ? C19 Sm1 C18 C22 111.5(3) . . . . ? C2 Sm1 C18 C22 -62.2(2) . . . . ? C1 Sm1 C18 C22 -64.8(3) . . . . ? N1 Sm1 C18 C19 9.4(2) . . . . ? C5 Sm1 C18 C19 128.5(2) . . . . ? C4 Sm1 C18 C19 130.82(19) . . . . ? C20 Sm1 C18 C19 -37.22(19) . . . . ? C3 Sm1 C18 C19 159.17(19) . . . . ? C22 Sm1 C18 C19 -111.5(3) . . . . ? C21 Sm1 C18 C19 -76.3(2) . . . . ? C2 Sm1 C18 C19 -173.71(18) . . . . ? C1 Sm1 C18 C19 -176.3(2) . . . . ? N1 Sm1 C18 C23 -126.3(3) . . . . ? C5 Sm1 C18 C23 -7.2(4) . . . . ? C4 Sm1 C18 C23 -4.8(3) . . . . ? C20 Sm1 C18 C23 -172.8(3) . . . . ? C3 Sm1 C18 C23 23.5(3) . . . . ? C22 Sm1 C18 C23 112.9(4) . . . . ? C21 Sm1 C18 C23 148.0(3) . . . . ? C19 Sm1 C18 C23 -135.6(4) . . . . ? C2 Sm1 C18 C23 50.7(3) . . . . ? C1 Sm1 C18 C23 48.1(4) . . . . ? C22 C18 C19 C20 -0.8(4) . . . . ? C23 C18 C19 C20 -164.6(4) . . . . ? Sm1 C18 C19 C20 67.3(2) . . . . ? C22 C18 C19 C27 172.7(4) . . . . ? C23 C18 C19 C27 9.0(7) . . . . ? Sm1 C18 C19 C27 -119.2(4) . . . . ? C22 C18 C19 Sm1 -68.1(2) . . . . ? C23 C18 C19 Sm1 128.1(4) . . . . ? N1 Sm1 C19 C20 75.4(2) . . . . ? C5 Sm1 C19 C20 143.7(2) . . . . ? C4 Sm1 C19 C20 -179.98(18) . . . . ? C3 Sm1 C19 C20 -140.4(2) . . . . ? C22 Sm1 C19 C20 -74.8(2) . . . . ? C21 Sm1 C19 C20 -36.00(19) . . . . ? C18 Sm1 C19 C20 -112.8(3) . . . . ? C2 Sm1 C19 C20 -102.1(3) . . . . ? C1 Sm1 C19 C20 -65(2) . . . . ? N1 Sm1 C19 C18 -171.8(2) . . . . ? C5 Sm1 C19 C18 -103.5(3) . . . . ? C4 Sm1 C19 C18 -67.2(2) . . . . ? C20 Sm1 C19 C18 112.8(3) . . . . ? C3 Sm1 C19 C18 -27.6(3) . . . . ? C22 Sm1 C19 C18 37.94(19) . . . . ? C21 Sm1 C19 C18 76.8(2) . . . . ? C2 Sm1 C19 C18 10.6(3) . . . . ? C1 Sm1 C19 C18 48(2) . . . . ? N1 Sm1 C19 C27 -40.8(3) . . . . ? C5 Sm1 C19 C27 27.5(4) . . . . ? C4 Sm1 C19 C27 63.8(3) . . . . ? C20 Sm1 C19 C27 -116.2(3) . . . . ? C3 Sm1 C19 C27 103.4(3) . . . . ? C22 Sm1 C19 C27 169.0(3) . . . . ? C21 Sm1 C19 C27 -152.2(3) . . . . ? C18 Sm1 C19 C27 131.0(4) . . . . ? C2 Sm1 C19 C27 141.7(2) . . . . ? C1 Sm1 C19 C27 179(32) . . . . ? C18 C19 C20 C21 1.8(4) . . . . ? C27 C19 C20 C21 -172.7(3) . . . . ? Sm1 C19 C20 C21 70.6(3) . . . . ? C18 C19 C20 Sm1 -68.8(2) . . . . ? C27 C19 C20 Sm1 116.7(3) . . . . ? N1 Sm1 C20 C21 142.0(2) . . . . ? C5 Sm1 C20 C21 130.6(3) . . . . ? C4 Sm1 C20 C21 -114.7(3) . . . . ? C3 Sm1 C20 C21 -44.8(3) . . . . ? C22 Sm1 C20 C21 -37.54(19) . . . . ? C19 Sm1 C20 C21 -114.8(3) . . . . ? C18 Sm1 C20 C21 -77.6(2) . . . . ? C2 Sm1 C20 C21 8.0(3) . . . . ? C1 Sm1 C20 C21 60.6(3) . . . . ? N1 Sm1 C20 C19 -103.2(2) . . . . ? C5 Sm1 C20 C19 -114.6(4) . . . . ? C4 Sm1 C20 C19 0.1(4) . . . . ? C3 Sm1 C20 C19 70.0(3) . . . . ? C22 Sm1 C20 C19 77.2(2) . . . . ? C21 Sm1 C20 C19 114.8(3) . . . . ? C18 Sm1 C20 C19 37.23(18) . . . . ? C2 Sm1 C20 C19 122.8(2) . . . . ? C1 Sm1 C20 C19 175.4(2) . . . . ? C19 C20 C21 C22 -2.1(4) . . . . ? Sm1 C20 C21 C22 69.2(2) . . . . ? C19 C20 C21 C31 175.0(3) . . . . ? Sm1 C20 C21 C31 -113.7(3) . . . . ? C19 C20 C21 Sm1 -71.2(3) . . . . ? N1 Sm1 C21 C22 -151.1(2) . . . . ? C5 Sm1 C21 C22 105.1(3) . . . . ? C4 Sm1 C21 C22 29.9(3) . . . . ? C20 Sm1 C21 C22 -111.6(3) . . . . ? C3 Sm1 C21 C22 42.6(2) . . . . ? C19 Sm1 C21 C22 -75.3(2) . . . . ? C18 Sm1 C21 C22 -35.95(19) . . . . ? C2 Sm1 C21 C22 73.7(2) . . . . ? C1 Sm1 C21 C22 103.1(2) . . . . ? N1 Sm1 C21 C20 -39.6(2) . . . . ? C5 Sm1 C21 C20 -143.4(3) . . . . ? C4 Sm1 C21 C20 141.5(2) . . . . ? C3 Sm1 C21 C20 154.11(19) . . . . ? C22 Sm1 C21 C20 111.6(3) . . . . ? C19 Sm1 C21 C20 36.29(19) . . . . ? C18 Sm1 C21 C20 75.6(2) . . . . ? C2 Sm1 C21 C20 -174.73(19) . . . . ? C1 Sm1 C21 C20 -145.32(19) . . . . ? N1 Sm1 C21 C31 83.8(3) . . . . ? C5 Sm1 C21 C31 -20.0(4) . . . . ? C4 Sm1 C21 C31 -95.2(3) . . . . ? C20 Sm1 C21 C31 123.3(4) . . . . ? C3 Sm1 C21 C31 -82.6(3) . . . . ? C22 Sm1 C21 C31 -125.1(4) . . . . ? C19 Sm1 C21 C31 159.6(3) . . . . ? C18 Sm1 C21 C31 -161.1(3) . . . . ? C2 Sm1 C21 C31 -51.4(3) . . . . ? C1 Sm1 C21 C31 -22.0(3) . . . . ? C20 C21 C22 C18 1.5(4) . . . . ? C31 C21 C22 C18 -175.5(3) . . . . ? Sm1 C21 C22 C18 70.2(3) . . . . ? C20 C21 C22 Sm1 -68.7(2) . . . . ? C31 C21 C22 Sm1 114.2(4) . . . . ? C19 C18 C22 C21 -0.4(4) . . . . ? C23 C18 C22 C21 166.6(3) . . . . ? Sm1 C18 C22 C21 -69.7(3) . . . . ? C19 C18 C22 Sm1 69.3(2) . . . . ? C23 C18 C22 Sm1 -123.6(3) . . . . ? N1 Sm1 C22 C21 37.4(3) . . . . ? C5 Sm1 C22 C21 -135.3(2) . . . . ? C4 Sm1 C22 C21 -163.87(19) . . . . ? C20 Sm1 C22 C21 37.98(19) . . . . ? C3 Sm1 C22 C21 -145.8(2) . . . . ? C19 Sm1 C22 C21 78.0(2) . . . . ? C18 Sm1 C22 C21 115.8(3) . . . . ? C2 Sm1 C22 C21 -116.0(2) . . . . ? C1 Sm1 C22 C21 -101.4(2) . . . . ? N1 Sm1 C22 C18 -78.4(2) . . . . ? C5 Sm1 C22 C18 108.9(2) . . . . ? C4 Sm1 C22 C18 80.3(2) . . . . ? C20 Sm1 C22 C18 -77.9(2) . . . . ? C3 Sm1 C22 C18 98.4(2) . . . . ? C21 Sm1 C22 C18 -115.8(3) . . . . ? C19 Sm1 C22 C18 -37.84(19) . . . . ? C2 Sm1 C22 C18 128.1(2) . . . . ? C1 Sm1 C22 C18 142.72(19) . . . . ? C22 C18 C23 C25 162.1(4) . . . . ? C19 C18 C23 C25 -35.6(6) . . . . ? Sm1 C18 C23 C25 72.1(4) . . . . ? C22 C18 C23 C26 41.5(5) . . . . ? C19 C18 C23 C26 -156.2(4) . . . . ? Sm1 C18 C23 C26 -48.5(4) . . . . ? C22 C18 C23 C24 -76.1(4) . . . . ? C19 C18 C23 C24 86.2(5) . . . . ? Sm1 C18 C23 C24 -166.1(3) . . . . ? C20 C19 C27 C29 -123.8(4) . . . . ? C18 C19 C27 C29 63.4(5) . . . . ? Sm1 C19 C27 C29 -35.5(4) . . . . ? C20 C19 C27 C30 -5.4(5) . . . . ? C18 C19 C27 C30 -178.2(4) . . . . ? Sm1 C19 C27 C30 82.8(3) . . . . ? C20 C19 C27 C28 110.9(4) . . . . ? C18 C19 C27 C28 -61.9(5) . . . . ? Sm1 C19 C27 C28 -160.8(2) . . . . ? C22 C21 C31 C32 4.8(5) . . . . ? C20 C21 C31 C32 -171.6(4) . . . . ? Sm1 C21 C31 C32 97.4(3) . . . . ? C22 C21 C31 C33 -115.9(4) . . . . ? C20 C21 C31 C33 67.7(5) . . . . ? Sm1 C21 C31 C33 -23.3(4) . . . . ? C22 C21 C31 C34 125.4(4) . . . . ? C20 C21 C31 C34 -51.1(5) . . . . ? Sm1 C21 C31 C34 -142.1(3) . . . . ? C5 Sm1 N1 C35 -56.5(4) . . . . ? C4 Sm1 N1 C35 -35.7(4) . . . . ? C20 Sm1 N1 C35 126.8(4) . . . . ? C3 Sm1 N1 C35 -49.0(4) . . . . ? C22 Sm1 N1 C35 127.2(4) . . . . ? C21 Sm1 N1 C35 144.7(4) . . . . ? C19 Sm1 N1 C35 98.7(4) . . . . ? C18 Sm1 N1 C35 94.1(4) . . . . ? C2 Sm1 N1 C35 -82.8(4) . . . . ? C1 Sm1 N1 C35 -83.0(4) . . . . ? C5 Sm1 N1 C39 103.7(3) . . . . ? C4 Sm1 N1 C39 124.5(3) . . . . ? C20 Sm1 N1 C39 -73.0(3) . . . . ? C3 Sm1 N1 C39 111.3(3) . . . . ? C22 Sm1 N1 C39 -72.5(3) . . . . ? C21 Sm1 N1 C39 -55.0(3) . . . . ? C19 Sm1 N1 C39 -101.1(3) . . . . ? C18 Sm1 N1 C39 -105.6(3) . . . . ? C2 Sm1 N1 C39 77.4(3) . . . . ? C1 Sm1 N1 C39 77.3(3) . . . . ? C39 N1 C35 C36 -1.9(7) . . . . ? Sm1 N1 C35 C36 157.4(3) . . . . ? N1 C35 C36 C37 -1.5(7) . . . . ? C35 C36 C37 C38 3.1(6) . . . . ? C35 C36 C37 C40 -175.0(4) . . . . ? C36 C37 C38 C39 -1.5(7) . . . . ? C40 C37 C38 C39 176.7(5) . . . . ? C35 N1 C39 C38 3.7(7) . . . . ? Sm1 N1 C39 C38 -160.3(5) . . . . ? C37 C38 C39 N1 -2.0(8) . . . . ? C36 C37 C40 C41 -17.0(6) . . . . ? C38 C37 C40 C41 165.0(4) . . . . ? C36 C37 C40 C43 -137.2(4) . . . . ? C38 C37 C40 C43 44.8(6) . . . . ? C36 C37 C40 C42 102.6(5) . . . . ? C38 C37 C40 C42 -75.4(5) . . . . ? C48 N2 C44 C45 1.5(8) . . . . ? N2 C44 C45 C46 -2.0(9) . . . . ? C44 C45 C46 C47 1.1(7) . . . . ? C44 C45 C46 C49 -178.9(5) . . . . ? C45 C46 C47 C48 0.0(7) . . . . ? C49 C46 C47 C48 180.0(5) . . . . ? C44 N2 C48 C47 -0.4(9) . . . . ? C46 C47 C48 N2 -0.4(9) . . . . ? C47 C46 C49 C51 130.4(7) . . . . ? C45 C46 C49 C51 -49.6(8) . . . . ? C47 C46 C49 C50 -113.5(7) . . . . ? C45 C46 C49 C50 66.5(8) . . . . ? C47 C46 C49 C52 -1.0(8) . . . . ? C45 C46 C49 C52 179.0(6) . . . . ? _diffrn_measured_fraction_theta_max 0.984 _diffrn_reflns_theta_full 30.00 _diffrn_measured_fraction_theta_full 0.984 _refine_diff_density_max 1.447 _refine_diff_density_min -1.052 _refine_diff_density_rms 0.127 _database_code_depnum_ccdc_archive 'CCDC 961770' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_compound6 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C43 H65 N Sm' _chemical_formula_sum 'C86 H130 N2 Sm2' _chemical_formula_weight 1492.62 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 ' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 11.621(1) _cell_length_b 19.215(1) _cell_length_c 19.645(1) _cell_angle_alpha 105.725(1) _cell_angle_beta 98.579(1) _cell_angle_gamma 101.698(1) _cell_volume 4036.7(5) _cell_formula_units_Z 2 _cell_measurement_temperature 150.0(1) _cell_measurement_reflns_used 7979 _cell_measurement_theta_min 0.998 _cell_measurement_theta_max 27.485 _exptl_crystal_description plate _exptl_crystal_colour 'blue green' _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.05 _exptl_crystal_size_min 0.02 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.228 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1568 _exptl_absorpt_coefficient_mu 1.482 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8083 _exptl_absorpt_correction_T_max 0.9710 _exptl_absorpt_process_details 'DENZO/SCALEPACK (Otwinowski & Minor, 1996)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 150.0(1) _diffrn_radiation_wavelength 0.71069 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Kappa APEX II' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 29040 _diffrn_reflns_av_R_equivalents 0.0489 _diffrn_reflns_av_sigmaI/netI 0.0637 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 1.82 _diffrn_reflns_theta_max 26.37 _reflns_number_total 16216 _reflns_number_gt 12421 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'COLLECT (Hooft, R.W.W., 1998)' _computing_cell_refinement 'DENZO (Otwinowski & Minor, 1997) & COLLECT' _computing_data_reduction 'DENZO & COLLECT' _computing_structure_solution 'SIR97 (Altomare et al., 1999)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'PLATON (Spek, 2009)' _computing_publication_material 'PLATON (Spek, 2009)' _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^)+(0.0000P)^2^+27.0646P] 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 16216 _refine_ls_number_parameters 878 _refine_ls_number_restraints 8 _refine_ls_R_factor_all 0.0977 _refine_ls_R_factor_gt 0.0680 _refine_ls_wR_factor_ref 0.1434 _refine_ls_wR_factor_gt 0.1264 _refine_ls_goodness_of_fit_ref 1.131 _refine_ls_restrained_S_all 1.131 _refine_ls_shift/su_max 0.001 _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 0.52638(3) 0.31683(2) 0.25467(2) 0.03612(10) Uani 1 1 d . . . C1 C 0.3227(6) 0.2666(4) 0.3131(4) 0.0408(17) Uani 1 1 d . A . C2 C 0.3759(6) 0.3431(4) 0.3561(4) 0.0369(16) Uani 1 1 d . A . C3 C 0.4901(6) 0.3454(4) 0.3964(4) 0.0396(17) Uani 1 1 d . A . H3 H 0.5450 0.3892 0.4297 0.048 Uiso 1 1 calc R . . C4 C 0.5096(6) 0.2739(4) 0.3800(4) 0.0393(16) Uani 1 1 d . A . C5 C 0.4072(6) 0.2267(4) 0.3280(4) 0.0443(18) Uani 1 1 d . A . H5 H 0.3965 0.1746 0.3059 0.053 Uiso 1 1 calc R . . C6 C 0.1965(7) 0.2243(5) 0.2651(4) 0.0471(19) Uani 1 1 d . . . C7 C 0.0992(7) 0.2346(5) 0.3114(5) 0.059(2) Uani 1 1 d . A . H7A H 0.0194 0.2064 0.2815 0.088 Uiso 1 1 calc R . . H7B H 0.1012 0.2877 0.3292 0.088 Uiso 1 1 calc R . . H7C H 0.1161 0.2160 0.3527 0.088 Uiso 1 1 calc R . . C8 C 0.1842(8) 0.1403(5) 0.2390(5) 0.065(3) Uani 1 1 d . A . H8A H 0.1018 0.1144 0.2116 0.098 Uiso 1 1 calc R . . H8B H 0.2019 0.1227 0.2808 0.098 Uiso 1 1 calc R . . H8C H 0.2409 0.1297 0.2077 0.098 Uiso 1 1 calc R . . C9 C 0.1659(7) 0.2466(5) 0.1970(4) 0.051(2) Uani 1 1 d . A . H9A H 0.2233 0.2356 0.1663 0.077 Uiso 1 1 calc R . . H9B H 0.1705 0.3003 0.2107 0.077 Uiso 1 1 calc R . . H9C H 0.0842 0.2183 0.1702 0.077 Uiso 1 1 calc R . . C10 C 0.3275(6) 0.4139(4) 0.3758(4) 0.0427(17) Uani 1 1 d . . . C11 C 0.2329(7) 0.4203(5) 0.3156(4) 0.049(2) Uani 1 1 d . A . H11A H 0.1620 0.3779 0.3028 0.074 Uiso 1 1 calc R . . H11B H 0.2671 0.4198 0.2728 0.074 Uiso 1 1 calc R . . H11C H 0.2096 0.4671 0.3327 0.074 Uiso 1 1 calc R . . C12 C 0.4309(7) 0.4840(4) 0.3961(4) 0.050(2) Uani 1 1 d . A . H12A H 0.3994 0.5284 0.4074 0.076 Uiso 1 1 calc R . . H12B H 0.4710 0.4829 0.3555 0.076 Uiso 1 1 calc R . . H12C H 0.4889 0.4857 0.4387 0.076 Uiso 1 1 calc R . . C13 C 0.2716(8) 0.4150(5) 0.4422(5) 0.060(2) Uani 1 1 d . A . H13A H 0.2012 0.3723 0.4293 0.090 Uiso 1 1 calc R . . H13B H 0.2469 0.4616 0.4582 0.090 Uiso 1 1 calc R . . H13C H 0.3312 0.4120 0.4815 0.090 Uiso 1 1 calc R . . C14 C 0.6126(8) 0.2482(5) 0.4148(5) 0.053(2) Uani 1 1 d . . . C15 C 0.6970(8) 0.3124(5) 0.4779(5) 0.065(2) Uani 1 1 d . A . H15A H 0.7322 0.3529 0.4600 0.097 Uiso 1 1 calc R . . H15B H 0.7613 0.2944 0.5002 0.097 Uiso 1 1 calc R . . H15C H 0.6515 0.3310 0.5140 0.097 Uiso 1 1 calc R . . C16 C 0.5611(9) 0.1853(6) 0.4446(6) 0.086(4) Uani 1 1 d . A . H16A H 0.5185 0.2044 0.4822 0.129 Uiso 1 1 calc R . . H16B H 0.6269 0.1673 0.4654 0.129 Uiso 1 1 calc R . . H16C H 0.5049 0.1440 0.4052 0.129 Uiso 1 1 calc R . . C17 C 0.6860(9) 0.2190(6) 0.3595(6) 0.080(3) Uani 1 1 d . A . H17A H 0.6338 0.1763 0.3198 0.121 Uiso 1 1 calc R . . H17B H 0.7519 0.2032 0.3833 0.121 Uiso 1 1 calc R . . H17C H 0.7193 0.2588 0.3402 0.121 Uiso 1 1 calc R . . C18 C 0.7415(6) 0.4265(4) 0.2600(3) 0.0322(14) Uani 1 1 d . A . C19 C 0.7228(6) 0.3689(4) 0.1912(4) 0.0349(15) Uani 1 1 d . A . C20 C 0.6169(6) 0.3723(4) 0.1471(4) 0.0357(15) Uani 1 1 d . A . H20 H 0.5823 0.3401 0.0991 0.043 Uiso 1 1 calc R . . C21 C 0.5704(6) 0.4300(4) 0.1842(4) 0.0326(14) Uani 1 1 d . A . C22 C 0.6460(6) 0.4619(4) 0.2528(4) 0.0356(15) Uani 1 1 d . A . H22 H 0.6352 0.5021 0.2898 0.043 Uiso 1 1 calc R . . C23 C 0.8468(6) 0.4613(4) 0.3271(4) 0.0379(16) Uani 1 1 d . . . C24 C 0.9398(6) 0.5228(4) 0.3142(4) 0.0429(17) Uani 1 1 d . A . H24A H 1.0046 0.5464 0.3576 0.064 Uiso 1 1 calc R . . H24B H 0.9008 0.5606 0.3037 0.064 Uiso 1 1 calc R . . H24C H 0.9734 0.5009 0.2730 0.064 Uiso 1 1 calc R . . C25 C 0.7993(7) 0.4996(5) 0.3938(4) 0.050(2) Uani 1 1 d . A . H25A H 0.8648 0.5183 0.4371 0.075 Uiso 1 1 calc R . . H25B H 0.7336 0.4633 0.4010 0.075 Uiso 1 1 calc R . . H25C H 0.7697 0.5415 0.3854 0.075 Uiso 1 1 calc R . . C26 C 0.9115(7) 0.4071(5) 0.3505(4) 0.0474(19) Uani 1 1 d . A . H26A H 0.9521 0.3856 0.3128 0.071 Uiso 1 1 calc R . . H26B H 0.8528 0.3670 0.3580 0.071 Uiso 1 1 calc R . . H26C H 0.9712 0.4340 0.3958 0.071 Uiso 1 1 calc R . . C27 C 0.7987(7) 0.3155(4) 0.1609(4) 0.0422(17) Uani 1 1 d . . . C28 C 0.8048(7) 0.2565(4) 0.2000(4) 0.0493(19) Uani 1 1 d . A . H28A H 0.8412 0.2815 0.2515 0.074 Uiso 1 1 calc R . . H28B H 0.8538 0.2241 0.1786 0.074 Uiso 1 1 calc R . . H28C H 0.7233 0.2262 0.1947 0.074 Uiso 1 1 calc R . . C29 C 0.7422(7) 0.2710(4) 0.0813(4) 0.050(2) Uani 1 1 d . A . H29A H 0.6594 0.2434 0.0772 0.075 Uiso 1 1 calc R . . H29B H 0.7892 0.2357 0.0634 0.075 Uiso 1 1 calc R . . H29C H 0.7419 0.3054 0.0525 0.075 Uiso 1 1 calc R . . C30 C 0.9254(6) 0.3595(5) 0.1628(4) 0.0483(19) Uani 1 1 d . A . H30A H 0.9197 0.3985 0.1399 0.072 Uiso 1 1 calc R . . H30B H 0.9678 0.3255 0.1364 0.072 Uiso 1 1 calc R . . H30C H 0.9699 0.3827 0.2132 0.072 Uiso 1 1 calc R . . C31 C 0.4629(7) 0.4547(4) 0.1523(4) 0.0426(17) Uani 1 1 d . . . C32 C 0.3484(7) 0.3912(5) 0.1303(5) 0.058(2) Uani 1 1 d . A . H32A H 0.3554 0.3501 0.0901 0.087 Uiso 1 1 calc R . . H32B H 0.2792 0.4095 0.1149 0.087 Uiso 1 1 calc R . . H32C H 0.3371 0.3734 0.1717 0.087 Uiso 1 1 calc R . . C33 C 0.4849(7) 0.4753(5) 0.0840(4) 0.052(2) Uani 1 1 d . A . H33A H 0.5555 0.5179 0.0971 0.078 Uiso 1 1 calc R . . H33B H 0.4142 0.4887 0.0625 0.078 Uiso 1 1 calc R . . H33C H 0.4989 0.4324 0.0489 0.078 Uiso 1 1 calc R . . C34 C 0.4456(8) 0.5241(5) 0.2062(4) 0.054(2) Uani 1 1 d . A . H34A H 0.4304 0.5127 0.2502 0.081 Uiso 1 1 calc R . . H34B H 0.3769 0.5390 0.1843 0.081 Uiso 1 1 calc R . . H34C H 0.5184 0.5651 0.2185 0.081 Uiso 1 1 calc R . . N1 N 0.4562(18) 0.1872(8) 0.1446(7) 0.046(3) Uani 0.735(7) 1 d P A 1 C35 C 0.4625(10) 0.1201(7) 0.1451(6) 0.049(3) Uani 0.735(7) 1 d P A 1 H35 H 0.5045 0.1141 0.1876 0.059 Uiso 0.735(7) 1 calc PR A 1 C36 C 0.4075(9) 0.0548(6) 0.0827(6) 0.034(2) Uani 0.735(7) 1 d P A 1 C37 C 0.4179(9) -0.0170(6) 0.0834(7) 0.048(3) Uani 0.735(7) 1 d P A 1 H37 H 0.4603 -0.0240 0.1252 0.058 Uiso 0.735(7) 1 calc PR A 1 C38 C 0.3658(12) -0.0751(7) 0.0230(8) 0.053(3) Uani 0.735(7) 1 d P A 1 H38 H 0.3729 -0.1235 0.0230 0.063 Uiso 0.735(7) 1 calc PR A 1 C39 C 0.3021(17) -0.0675(11) -0.0393(11) 0.050(4) Uani 0.735(7) 1 d P A 1 H39 H 0.2662 -0.1100 -0.0806 0.060 Uiso 0.735(7) 1 calc PR A 1 C40 C 0.2917(10) 0.0023(8) -0.0405(6) 0.049(3) Uani 0.735(7) 1 d P A 1 H40 H 0.2491 0.0080 -0.0830 0.058 Uiso 0.735(7) 1 calc PR A 1 C41 C 0.3455(11) 0.0668(7) 0.0225(6) 0.035(3) Uani 0.735(7) 1 d P A 1 C42 C 0.3405(9) 0.1392(6) 0.0240(7) 0.049(3) Uani 0.735(7) 1 d P A 1 H42 H 0.2979 0.1479 -0.0167 0.059 Uiso 0.735(7) 1 calc PR A 1 C43 C 0.3973(11) 0.1962(7) 0.0842(7) 0.053(3) Uani 0.735(7) 1 d P A 1 H43 H 0.3960 0.2455 0.0843 0.064 Uiso 0.735(7) 1 calc PR A 1 N1A N 0.472(6) 0.177(3) 0.161(3) 0.046(3) Uani 0.265(7) 1 d PD A 2 C43A C 0.490(3) 0.1172(19) 0.1813(19) 0.049(3) Uani 0.265(7) 1 d PD A 2 H43A H 0.5290 0.1260 0.2300 0.059 Uiso 0.265(7) 1 calc PR A 2 C42A C 0.4559(19) 0.0439(15) 0.1358(14) 0.034(2) Uani 0.265(7) 1 d PD A 2 H42A H 0.4761 0.0053 0.1530 0.041 Uiso 0.265(7) 1 calc PR A 2 C41A C 0.393(3) 0.027(2) 0.066(3) 0.048(3) Uani 0.265(7) 1 d PD A 2 C40A C 0.351(3) -0.044(2) 0.013(3) 0.053(3) Uani 0.265(7) 1 d PD A 2 H40A H 0.3660 -0.0870 0.0244 0.063 Uiso 0.265(7) 1 calc PR A 2 C39A C 0.288(5) -0.051(4) -0.056(4) 0.050(4) Uani 0.265(7) 1 d PD A 2 H39A H 0.2628 -0.0997 -0.0902 0.060 Uiso 0.265(7) 1 calc PR A 2 C38A C 0.261(3) 0.005(2) -0.0763(17) 0.049(3) Uani 0.265(7) 1 d PD A 2 H38A H 0.2192 -0.0042 -0.1244 0.058 Uiso 0.265(7) 1 calc PR A 2 C37A C 0.295(2) 0.0751(15) -0.0284(14) 0.035(3) Uani 0.265(7) 1 d PD A 2 H37A H 0.2715 0.1152 -0.0415 0.041 Uiso 0.265(7) 1 calc PR A 2 C36A C 0.364(4) 0.087(3) 0.041(3) 0.049(3) Uani 0.265(7) 1 d PD A 2 C35A C 0.407(3) 0.161(2) 0.093(2) 0.053(3) Uani 0.265(7) 1 d PD A 2 H35A H 0.3883 0.2011 0.0788 0.064 Uiso 0.265(7) 1 calc PR A 2 Sm2 Sm 0.96036(3) 0.80975(2) 0.24423(2) 0.03566(10) Uani 1 1 d . . . C44 C 1.1654(6) 0.7887(4) 0.3303(4) 0.0367(15) Uani 1 1 d . . . C45 C 1.1732(6) 0.8666(4) 0.3563(4) 0.0411(17) Uani 1 1 d . . . C46 C 1.0754(7) 0.8727(4) 0.3928(4) 0.0427(18) Uani 1 1 d . . . H46 H 1.0589 0.9187 0.4161 0.051 Uiso 1 1 calc R . . C47 C 1.0085(6) 0.8032(4) 0.3898(4) 0.0393(16) Uani 1 1 d . . . C48 C 1.0626(6) 0.7507(4) 0.3501(3) 0.0344(15) Uani 1 1 d . . . H48 H 1.0350 0.6980 0.3384 0.041 Uiso 1 1 calc R . . C49 C 1.2481(7) 0.7449(4) 0.2951(4) 0.0425(17) Uani 1 1 d . . . C50 C 1.3749(7) 0.7670(5) 0.3448(5) 0.054(2) Uani 1 1 d . . . H50A H 1.4130 0.8197 0.3523 0.082 Uiso 1 1 calc R . . H50B H 1.4241 0.7358 0.3218 0.082 Uiso 1 1 calc R . . H50C H 1.3678 0.7596 0.3915 0.082 Uiso 1 1 calc R . . C51 C 1.1997(7) 0.6602(5) 0.2829(5) 0.055(2) Uani 1 1 d . . . H51A H 1.1975 0.6516 0.3297 0.082 Uiso 1 1 calc R . . H51B H 1.2528 0.6329 0.2590 0.082 Uiso 1 1 calc R . . H51C H 1.1184 0.6426 0.2523 0.082 Uiso 1 1 calc R . . C52 C 1.2581(7) 0.7514(5) 0.2198(4) 0.053(2) Uani 1 1 d . . . H52A H 1.1784 0.7319 0.1872 0.080 Uiso 1 1 calc R . . H52B H 1.3129 0.7225 0.2004 0.080 Uiso 1 1 calc R . . H52C H 1.2895 0.8040 0.2237 0.080 Uiso 1 1 calc R . . C53 C 1.2698(7) 0.9396(4) 0.3680(5) 0.049(2) Uani 1 1 d . . . C54 C 1.3493(8) 0.9379(5) 0.3121(6) 0.065(3) Uani 1 1 d . . . H54A H 1.4091 0.9860 0.3258 0.097 Uiso 1 1 calc R . . H54B H 1.2991 0.9285 0.2642 0.097 Uiso 1 1 calc R . . H54C H 1.3905 0.8979 0.3107 0.097 Uiso 1 1 calc R . . C55 C 1.2114(8) 1.0038(5) 0.3661(6) 0.071(3) Uani 1 1 d . . . H55A H 1.1701 1.0139 0.4063 0.106 Uiso 1 1 calc R . . H55B H 1.1531 0.9898 0.3200 0.106 Uiso 1 1 calc R . . H55C H 1.2736 1.0487 0.3707 0.106 Uiso 1 1 calc R . . C56 C 1.3518(8) 0.9603(5) 0.4425(5) 0.073(3) Uani 1 1 d . . . H56A H 1.3044 0.9688 0.4798 0.109 Uiso 1 1 calc R . . H56B H 1.4147 1.0060 0.4505 0.109 Uiso 1 1 calc R . . H56C H 1.3891 0.9194 0.4452 0.109 Uiso 1 1 calc R . . C57 C 0.9123(7) 0.7844(5) 0.4317(4) 0.0463(18) Uani 1 1 d . . . C58 C 0.8819(9) 0.8539(5) 0.4745(5) 0.068(3) Uani 1 1 d . . . H58A H 0.8228 0.8401 0.5025 0.103 Uiso 1 1 calc R . . H58B H 0.8480 0.8780 0.4412 0.103 Uiso 1 1 calc R . . H58C H 0.9550 0.8885 0.5076 0.103 Uiso 1 1 calc R . . C59 C 0.9618(9) 0.7470(6) 0.4854(5) 0.073(3) Uani 1 1 d . . . H59A H 0.9035 0.7377 0.5153 0.109 Uiso 1 1 calc R . . H59B H 1.0379 0.7800 0.5166 0.109 Uiso 1 1 calc R . . H59C H 0.9755 0.6995 0.4587 0.109 Uiso 1 1 calc R . . C60 C 0.7982(7) 0.7294(5) 0.3811(5) 0.060(2) Uani 1 1 d . . . H60A H 0.8177 0.6836 0.3551 0.089 Uiso 1 1 calc R . . H60B H 0.7647 0.7521 0.3463 0.089 Uiso 1 1 calc R . . H60C H 0.7390 0.7173 0.4096 0.089 Uiso 1 1 calc R . . C61 C 0.8033(6) 0.9006(4) 0.2144(4) 0.0395(16) Uani 1 1 d . . . C62 C 0.7453(6) 0.8284(4) 0.1623(4) 0.0388(16) Uani 1 1 d . . . C63 C 0.8231(6) 0.8144(4) 0.1131(4) 0.0360(15) Uani 1 1 d . . . H63 H 0.8093 0.7698 0.0739 0.043 Uiso 1 1 calc R . . C64 C 0.9239(6) 0.8767(4) 0.1312(4) 0.0367(16) Uani 1 1 d . . . C65 C 0.9113(6) 0.9281(4) 0.1940(4) 0.0394(16) Uani 1 1 d . . . H65 H 0.9674 0.9748 0.2194 0.047 Uiso 1 1 calc R . . C66 C 0.7615(7) 0.9533(4) 0.2754(4) 0.0475(19) Uani 1 1 d . . . C67 C 0.8722(9) 1.0081(6) 0.3330(5) 0.076(3) Uani 1 1 d . . . H67A H 0.9178 1.0414 0.3109 0.114 Uiso 1 1 calc R . . H67B H 0.9239 0.9795 0.3509 0.114 Uiso 1 1 calc R . . H67C H 0.8449 1.0378 0.3734 0.114 Uiso 1 1 calc R . . C68 C 0.6833(9) 0.9129(6) 0.3173(5) 0.074(3) Uani 1 1 d . . . H68A H 0.6680 0.9500 0.3578 0.111 Uiso 1 1 calc R . . H68B H 0.7257 0.8804 0.3359 0.111 Uiso 1 1 calc R . . H68C H 0.6066 0.8826 0.2846 0.111 Uiso 1 1 calc R . . C69 C 0.6917(10) 1.0002(6) 0.2437(6) 0.082(3) Uani 1 1 d . . . H69A H 0.6229 0.9672 0.2055 0.123 Uiso 1 1 calc R . . H69B H 0.7444 1.0316 0.2230 0.123 Uiso 1 1 calc R . . H69C H 0.6628 1.0320 0.2819 0.123 Uiso 1 1 calc R . . C70 C 0.6209(6) 0.7729(4) 0.1473(4) 0.0414(17) Uani 1 1 d . . . C71 C 0.6085(7) 0.7353(5) 0.2067(4) 0.054(2) Uani 1 1 d . . . H71A H 0.5297 0.6992 0.1936 0.080 Uiso 1 1 calc R . . H71B H 0.6156 0.7734 0.2529 0.080 Uiso 1 1 calc R . . H71C H 0.6722 0.7093 0.2113 0.080 Uiso 1 1 calc R . . C72 C 0.6023(7) 0.7083(5) 0.0772(4) 0.056(2) Uani 1 1 d . . . H72A H 0.5237 0.6733 0.0687 0.084 Uiso 1 1 calc R . . H72B H 0.6659 0.6821 0.0817 0.084 Uiso 1 1 calc R . . H72C H 0.6056 0.7282 0.0364 0.084 Uiso 1 1 calc R . . C73 C 0.5190(7) 0.8105(5) 0.1364(5) 0.062(2) Uani 1 1 d . . . H73A H 0.5318 0.8375 0.1014 0.093 Uiso 1 1 calc R . . H73B H 0.5177 0.8457 0.1828 0.093 Uiso 1 1 calc R . . H73C H 0.4421 0.7724 0.1182 0.093 Uiso 1 1 calc R . . C74 C 1.0222(7) 0.8867(5) 0.0889(4) 0.0478(19) Uani 1 1 d . . . C75 C 1.1263(10) 0.8601(10) 0.1214(7) 0.128(6) Uani 1 1 d . . . H75A H 1.1769 0.8493 0.0862 0.192 Uiso 1 1 calc R . . H75B H 1.0943 0.8148 0.1334 0.192 Uiso 1 1 calc R . . H75C H 1.1745 0.8993 0.1654 0.192 Uiso 1 1 calc R . . C76 C 0.9820(10) 0.8374(7) 0.0113(5) 0.093(4) Uani 1 1 d . . . H76A H 0.9275 0.8582 -0.0157 0.140 Uiso 1 1 calc R . . H76B H 0.9400 0.7871 0.0095 0.140 Uiso 1 1 calc R . . H76C H 1.0524 0.8350 -0.0103 0.140 Uiso 1 1 calc R . . C77 C 1.0629(15) 0.9644(6) 0.0909(9) 0.155(8) Uani 1 1 d . . . H77A H 1.1187 0.9679 0.0584 0.233 Uiso 1 1 calc R . . H77B H 1.1041 0.9953 0.1405 0.233 Uiso 1 1 calc R . . H77C H 0.9935 0.9823 0.0753 0.233 Uiso 1 1 calc R . . N2 N 0.9143(6) 0.6701(3) 0.1555(3) 0.0438(15) Uani 1 1 d . . . C78 C 0.8527(7) 0.6152(4) 0.1784(4) 0.0441(18) Uani 1 1 d . . . H78 H 0.8420 0.6283 0.2269 0.053 Uiso 1 1 calc R . . C79 C 0.8065(7) 0.5438(4) 0.1361(4) 0.0437(18) Uani 1 1 d . . . H79 H 0.7643 0.5081 0.1549 0.052 Uiso 1 1 calc R . . C80 C 0.8207(6) 0.5220(4) 0.0645(4) 0.0397(16) Uani 1 1 d . . . C81 C 0.7733(7) 0.4485(5) 0.0158(4) 0.051(2) Uani 1 1 d . . . H81 H 0.7268 0.4112 0.0310 0.061 Uiso 1 1 calc R . . C82 C 0.7935(8) 0.4309(5) -0.0520(5) 0.063(3) Uani 1 1 d . . . H82 H 0.7618 0.3812 -0.0836 0.075 Uiso 1 1 calc R . . C83 C 0.8607(8) 0.4850(6) -0.0766(5) 0.062(3) Uani 1 1 d . . . H83 H 0.8740 0.4716 -0.1244 0.074 Uiso 1 1 calc R . . C84 C 0.9063(7) 0.5558(5) -0.0321(4) 0.054(2) Uani 1 1 d . . . H84 H 0.9512 0.5921 -0.0491 0.065 Uiso 1 1 calc R . . C85 C 0.8881(6) 0.5768(4) 0.0397(4) 0.0406(17) Uani 1 1 d . . . C86 C 0.9296(7) 0.6495(4) 0.0887(4) 0.0450(18) Uani 1 1 d . . . H86 H 0.9725 0.6869 0.0721 0.054 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 0.0370(2) 0.0340(2) 0.0353(2) 0.00778(16) 0.01099(16) 0.00646(16) C1 0.033(4) 0.045(4) 0.040(4) 0.012(3) 0.009(3) 0.001(3) C2 0.037(4) 0.040(4) 0.030(4) 0.011(3) 0.006(3) 0.001(3) C3 0.034(4) 0.045(4) 0.032(4) 0.006(3) 0.009(3) 0.001(3) C4 0.037(4) 0.045(4) 0.036(4) 0.018(3) 0.009(3) 0.003(3) C5 0.039(4) 0.044(4) 0.049(5) 0.021(4) 0.006(3) 0.001(3) C6 0.034(4) 0.053(5) 0.046(4) 0.015(4) 0.005(3) -0.001(3) C7 0.038(4) 0.078(6) 0.054(5) 0.020(5) 0.016(4) -0.006(4) C8 0.048(5) 0.054(5) 0.073(6) 0.009(5) -0.001(4) -0.005(4) C9 0.035(4) 0.063(5) 0.045(5) 0.010(4) 0.004(3) 0.003(4) C10 0.039(4) 0.048(4) 0.041(4) 0.007(3) 0.019(3) 0.010(3) C11 0.042(4) 0.058(5) 0.044(4) 0.004(4) 0.013(3) 0.014(4) C12 0.047(5) 0.053(5) 0.048(5) 0.011(4) 0.014(4) 0.008(4) C13 0.057(5) 0.066(6) 0.050(5) 0.004(4) 0.023(4) 0.010(4) C14 0.052(5) 0.063(5) 0.050(5) 0.030(4) 0.006(4) 0.012(4) C15 0.054(5) 0.079(7) 0.062(6) 0.025(5) 0.001(4) 0.023(5) C16 0.082(7) 0.086(8) 0.100(8) 0.072(7) -0.008(6) 0.007(6) C17 0.071(7) 0.091(8) 0.075(7) 0.018(6) 0.007(5) 0.032(6) C18 0.029(3) 0.037(4) 0.033(4) 0.011(3) 0.015(3) 0.008(3) C19 0.039(4) 0.035(4) 0.036(4) 0.012(3) 0.020(3) 0.011(3) C20 0.034(4) 0.041(4) 0.035(4) 0.011(3) 0.015(3) 0.014(3) C21 0.038(4) 0.032(3) 0.033(4) 0.011(3) 0.017(3) 0.013(3) C22 0.032(4) 0.033(4) 0.041(4) 0.006(3) 0.012(3) 0.009(3) C23 0.036(4) 0.043(4) 0.036(4) 0.009(3) 0.011(3) 0.013(3) C24 0.039(4) 0.044(4) 0.042(4) 0.009(3) 0.012(3) 0.006(3) C25 0.042(4) 0.060(5) 0.042(4) 0.006(4) 0.011(3) 0.012(4) C26 0.046(4) 0.059(5) 0.043(4) 0.018(4) 0.014(3) 0.019(4) C27 0.048(4) 0.041(4) 0.040(4) 0.008(3) 0.017(3) 0.017(3) C28 0.054(5) 0.040(4) 0.059(5) 0.011(4) 0.016(4) 0.025(4) C29 0.060(5) 0.047(5) 0.047(5) 0.007(4) 0.021(4) 0.025(4) C30 0.040(4) 0.059(5) 0.055(5) 0.018(4) 0.026(4) 0.022(4) C31 0.043(4) 0.053(5) 0.039(4) 0.019(4) 0.015(3) 0.018(4) C32 0.029(4) 0.071(6) 0.076(6) 0.030(5) 0.009(4) 0.010(4) C33 0.050(5) 0.073(6) 0.046(5) 0.030(4) 0.013(4) 0.026(4) C34 0.058(5) 0.065(5) 0.048(5) 0.017(4) 0.012(4) 0.037(4) N1 0.047(7) 0.045(6) 0.047(9) 0.014(5) 0.013(7) 0.010(5) C35 0.040(6) 0.060(7) 0.046(8) 0.017(6) 0.011(5) 0.008(5) C36 0.028(5) 0.042(6) 0.043(6) 0.017(5) 0.017(4) 0.020(4) C37 0.038(5) 0.036(6) 0.078(8) 0.021(5) 0.018(5) 0.015(5) C38 0.044(6) 0.037(8) 0.069(8) 0.004(6) 0.018(5) 0.006(6) C39 0.051(7) 0.040(10) 0.048(11) 0.000(6) 0.017(7) -0.001(6) C40 0.049(7) 0.067(7) 0.023(6) 0.006(6) 0.013(5) 0.007(5) C41 0.029(5) 0.043(7) 0.036(6) 0.011(5) 0.015(4) 0.014(5) C42 0.042(6) 0.052(7) 0.067(8) 0.033(6) 0.015(5) 0.019(5) C43 0.053(6) 0.045(8) 0.067(7) 0.022(6) 0.017(5) 0.013(6) N1A 0.047(7) 0.045(6) 0.047(9) 0.014(5) 0.013(7) 0.010(5) C43A 0.040(6) 0.060(7) 0.046(8) 0.017(6) 0.011(5) 0.008(5) C42A 0.028(5) 0.042(6) 0.043(6) 0.017(5) 0.017(4) 0.020(4) C41A 0.038(5) 0.036(6) 0.078(8) 0.021(5) 0.018(5) 0.015(5) C40A 0.044(6) 0.037(8) 0.069(8) 0.004(6) 0.018(5) 0.006(6) C39A 0.051(7) 0.040(10) 0.048(11) 0.000(6) 0.017(7) -0.001(6) C38A 0.049(7) 0.067(7) 0.023(6) 0.006(6) 0.013(5) 0.007(5) C37A 0.029(5) 0.043(7) 0.036(6) 0.011(5) 0.015(4) 0.014(5) C36A 0.042(6) 0.052(7) 0.067(8) 0.033(6) 0.015(5) 0.019(5) C35A 0.053(6) 0.045(8) 0.067(7) 0.022(6) 0.017(5) 0.013(6) Sm2 0.0327(2) 0.0380(2) 0.0356(2) 0.00965(16) 0.00677(15) 0.01030(16) C44 0.032(4) 0.044(4) 0.034(4) 0.012(3) 0.003(3) 0.012(3) C45 0.033(4) 0.045(4) 0.040(4) 0.008(3) 0.004(3) 0.007(3) C46 0.049(4) 0.039(4) 0.032(4) -0.003(3) 0.004(3) 0.016(3) C47 0.038(4) 0.046(4) 0.035(4) 0.010(3) 0.011(3) 0.014(3) C48 0.042(4) 0.036(4) 0.027(3) 0.012(3) 0.008(3) 0.011(3) C49 0.038(4) 0.047(4) 0.048(4) 0.015(4) 0.016(3) 0.016(3) C50 0.041(4) 0.069(6) 0.060(5) 0.022(4) 0.010(4) 0.027(4) C51 0.052(5) 0.061(5) 0.059(5) 0.015(4) 0.026(4) 0.025(4) C52 0.036(4) 0.068(6) 0.055(5) 0.018(4) 0.015(4) 0.009(4) C53 0.033(4) 0.039(4) 0.063(5) 0.011(4) -0.003(4) -0.003(3) C54 0.047(5) 0.054(5) 0.094(7) 0.031(5) 0.012(5) 0.006(4) C55 0.055(6) 0.046(5) 0.096(8) 0.020(5) -0.007(5) -0.001(4) C56 0.055(6) 0.062(6) 0.077(7) 0.013(5) -0.011(5) -0.007(5) C57 0.050(5) 0.056(5) 0.035(4) 0.012(4) 0.012(3) 0.021(4) C58 0.070(6) 0.079(7) 0.057(6) 0.010(5) 0.029(5) 0.025(5) C59 0.085(7) 0.097(8) 0.062(6) 0.041(6) 0.037(5) 0.041(6) C60 0.051(5) 0.072(6) 0.055(5) 0.015(5) 0.023(4) 0.013(4) C61 0.035(4) 0.048(4) 0.037(4) 0.010(3) 0.007(3) 0.020(3) C62 0.030(3) 0.056(5) 0.040(4) 0.023(4) 0.010(3) 0.020(3) C63 0.040(4) 0.035(4) 0.039(4) 0.015(3) 0.011(3) 0.017(3) C64 0.037(4) 0.035(4) 0.043(4) 0.016(3) 0.012(3) 0.014(3) C65 0.038(4) 0.031(4) 0.052(4) 0.012(3) 0.010(3) 0.016(3) C66 0.050(5) 0.053(5) 0.044(4) 0.008(4) 0.014(4) 0.032(4) C67 0.073(7) 0.069(6) 0.075(7) -0.004(5) 0.024(5) 0.025(5) C68 0.069(6) 0.093(8) 0.067(6) 0.014(6) 0.038(5) 0.032(6) C69 0.088(8) 0.087(8) 0.085(8) 0.020(6) 0.019(6) 0.062(6) C70 0.035(4) 0.048(4) 0.042(4) 0.016(3) 0.011(3) 0.010(3) C71 0.051(5) 0.070(6) 0.047(5) 0.025(4) 0.014(4) 0.018(4) C72 0.043(5) 0.066(6) 0.048(5) 0.015(4) 0.005(4) -0.002(4) C73 0.032(4) 0.086(7) 0.082(7) 0.045(6) 0.008(4) 0.022(4) C74 0.037(4) 0.064(5) 0.045(4) 0.018(4) 0.016(3) 0.011(4) C75 0.055(7) 0.259(19) 0.118(11) 0.103(12) 0.040(7) 0.070(9) C76 0.080(7) 0.118(10) 0.065(7) 0.001(6) 0.049(6) 0.002(7) C77 0.219(17) 0.052(7) 0.249(19) 0.056(9) 0.203(16) 0.033(8) N2 0.048(4) 0.037(3) 0.046(4) 0.013(3) 0.004(3) 0.016(3) C78 0.048(4) 0.050(5) 0.033(4) 0.010(3) 0.010(3) 0.015(4) C79 0.043(4) 0.047(4) 0.046(4) 0.020(4) 0.018(3) 0.010(3) C80 0.031(4) 0.051(4) 0.038(4) 0.010(3) 0.008(3) 0.017(3) C81 0.044(4) 0.046(5) 0.052(5) 0.004(4) 0.001(4) 0.011(4) C82 0.059(6) 0.068(6) 0.050(5) -0.007(5) -0.002(4) 0.034(5) C83 0.064(6) 0.095(8) 0.039(5) 0.017(5) 0.016(4) 0.051(6) C84 0.051(5) 0.086(7) 0.045(5) 0.032(5) 0.023(4) 0.037(5) C85 0.034(4) 0.052(5) 0.042(4) 0.017(4) 0.013(3) 0.019(3) C86 0.040(4) 0.053(5) 0.054(5) 0.032(4) 0.014(4) 0.012(4) _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 N1A 2.69(5) . ? Sm1 N1 2.698(15) . ? Sm1 C3 2.802(7) . ? Sm1 C4 2.821(7) . ? Sm1 C5 2.824(7) . ? Sm1 C2 2.852(7) . ? Sm1 C20 2.853(7) . ? Sm1 C22 2.865(7) . ? Sm1 C21 2.880(6) . ? Sm1 C1 2.888(7) . ? Sm1 C19 2.892(6) . ? Sm1 C18 2.893(6) . ? C1 C5 1.407(11) . ? C1 C2 1.435(10) . ? C1 C6 1.545(10) . ? C2 C3 1.427(10) . ? C2 C10 1.550(10) . ? C3 C4 1.396(10) . ? C3 H3 0.9500 . ? C4 C5 1.407(10) . ? C4 C14 1.524(11) . ? C5 H5 0.9500 . ? C6 C8 1.526(12) . ? C6 C9 1.527(11) . ? C6 C7 1.564(11) . ? C7 H7A 0.9800 . ? C7 H7B 0.9800 . ? C7 H7C 0.9800 . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C10 C12 1.526(10) . ? C10 C11 1.539(11) . ? C10 C13 1.539(10) . ? C11 H11A 0.9800 . ? C11 H11B 0.9800 . ? C11 H11C 0.9800 . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? C13 H13A 0.9800 . ? C13 H13B 0.9800 . ? C13 H13C 0.9800 . ? C14 C15 1.529(12) . ? C14 C16 1.535(11) . ? C14 C17 1.537(13) . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 0.9800 . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C18 C22 1.423(9) . ? C18 C19 1.450(9) . ? C18 C23 1.546(9) . ? C19 C20 1.419(10) . ? C19 C27 1.542(9) . ? C20 C21 1.405(9) . ? C20 H20 0.9500 . ? C21 C22 1.393(9) . ? C21 C31 1.532(10) . ? C22 H22 0.9500 . ? C23 C26 1.528(10) . ? C23 C24 1.534(10) . ? C23 C25 1.556(10) . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C24 H24C 0.9800 . ? C25 H25A 0.9800 . ? C25 H25B 0.9800 . ? C25 H25C 0.9800 . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? C27 C30 1.532(10) . ? C27 C29 1.532(10) . ? C27 C28 1.540(10) . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? C29 H29A 0.9800 . ? C29 H29B 0.9800 . ? C29 H29C 0.9800 . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C30 H30C 0.9800 . ? C31 C32 1.526(10) . ? C31 C34 1.533(11) . ? C31 C33 1.540(10) . ? C32 H32A 0.9800 . ? C32 H32B 0.9800 . ? C32 H32C 0.9800 . ? C33 H33A 0.9800 . ? C33 H33B 0.9800 . ? C33 H33C 0.9800 . ? C34 H34A 0.9800 . ? C34 H34B 0.9800 . ? C34 H34C 0.9800 . ? N1 C35 1.308(17) . ? N1 C43 1.350(15) . ? C35 C36 1.446(16) . ? C35 H35 0.9500 . ? C36 C41 1.390(19) . ? C36 C37 1.411(15) . ? C37 C38 1.347(18) . ? C37 H37 0.9500 . ? C38 C39 1.39(2) . ? C38 H38 0.9500 . ? C39 C40 1.38(2) . ? C39 H39 0.9500 . ? C40 C41 1.443(15) . ? C40 H40 0.9500 . ? C41 C42 1.396(17) . ? C42 C43 1.344(17) . ? C42 H42 0.9500 . ? C43 H43 0.9500 . ? N1A C35A 1.35(2) . ? N1A C43A 1.36(2) . ? C43A C42A 1.39(4) . ? C43A H43A 0.9500 . ? C42A C41A 1.37(6) . ? C42A H42A 0.9500 . ? C41A C40A 1.42(6) . ? C41A C36A 1.45(7) . ? C40A C39A 1.39(8) . ? C40A H40A 0.9500 . ? C39A C38A 1.32(7) . ? C39A H39A 0.9500 . ? C38A C37A 1.36(4) . ? C38A H38A 0.9500 . ? C37A C36A 1.41(6) . ? C37A H37A 0.9500 . ? C36A C35A 1.44(6) . ? C35A H35A 0.9500 . ? Sm2 N2 2.670(6) . ? Sm2 C46 2.835(7) . ? Sm2 C65 2.836(7) . ? Sm2 C48 2.849(7) . ? Sm2 C45 2.852(7) . ? Sm2 C63 2.855(7) . ? Sm2 C47 2.873(7) . ? Sm2 C44 2.873(7) . ? Sm2 C61 2.873(7) . ? Sm2 C64 2.873(7) . ? Sm2 C62 2.906(7) . ? C44 C45 1.424(10) . ? C44 C48 1.432(9) . ? C44 C49 1.523(10) . ? C45 C46 1.440(10) . ? C45 C53 1.546(10) . ? C46 C47 1.383(10) . ? C46 H46 0.9500 . ? C47 C48 1.414(10) . ? C47 C57 1.527(10) . ? C48 H48 0.9500 . ? C49 C52 1.539(10) . ? C49 C50 1.547(10) . ? C49 C51 1.549(11) . ? C50 H50A 0.9800 . ? C50 H50B 0.9800 . ? C50 H50C 0.9800 . ? C51 H51A 0.9800 . ? C51 H51B 0.9800 . ? C51 H51C 0.9800 . ? C52 H52A 0.9800 . ? C52 H52B 0.9800 . ? C52 H52C 0.9800 . ? C53 C56 1.525(12) . ? C53 C55 1.529(12) . ? C53 C54 1.534(12) . ? C54 H54A 0.9800 . ? C54 H54B 0.9800 . ? C54 H54C 0.9800 . ? C55 H55A 0.9800 . ? C55 H55B 0.9800 . ? C55 H55C 0.9800 . ? C56 H56A 0.9800 . ? C56 H56B 0.9800 . ? C56 H56C 0.9800 . ? C57 C58 1.512(11) . ? C57 C60 1.527(11) . ? C57 C59 1.535(11) . ? C58 H58A 0.9800 . ? C58 H58B 0.9800 . ? C58 H58C 0.9800 . ? C59 H59A 0.9800 . ? C59 H59B 0.9800 . ? C59 H59C 0.9800 . ? C60 H60A 0.9800 . ? C60 H60B 0.9800 . ? C60 H60C 0.9800 . ? C61 C65 1.417(10) . ? C61 C62 1.440(10) . ? C61 C66 1.554(10) . ? C62 C63 1.430(9) . ? C62 C70 1.546(10) . ? C63 C64 1.417(9) . ? C63 H63 0.9500 . ? C64 C65 1.405(10) . ? C64 C74 1.521(10) . ? C65 H65 0.9500 . ? C66 C69 1.519(12) . ? C66 C68 1.544(12) . ? C66 C67 1.554(12) . ? C67 H67A 0.9800 . ? C67 H67B 0.9800 . ? C67 H67C 0.9800 . ? C68 H68A 0.9800 . ? C68 H68B 0.9800 . ? C68 H68C 0.9800 . ? C69 H69A 0.9800 . ? C69 H69B 0.9800 . ? C69 H69C 0.9800 . ? C70 C73 1.524(10) . ? C70 C72 1.537(11) . ? C70 C71 1.539(10) . ? C71 H71A 0.9800 . ? C71 H71B 0.9800 . ? C71 H71C 0.9800 . ? C72 H72A 0.9800 . ? C72 H72B 0.9800 . ? C72 H72C 0.9800 . ? C73 H73A 0.9800 . ? C73 H73B 0.9800 . ? C73 H73C 0.9800 . ? C74 C77 1.460(12) . ? C74 C76 1.505(12) . ? C74 C75 1.526(13) . ? C75 H75A 0.9800 . ? C75 H75B 0.9800 . ? C75 H75C 0.9800 . ? C76 H76A 0.9800 . ? C76 H76B 0.9800 . ? C76 H76C 0.9800 . ? C77 H77A 0.9800 . ? C77 H77B 0.9800 . ? C77 H77C 0.9800 . ? N2 C86 1.314(10) . ? N2 C78 1.370(9) . ? C78 C79 1.347(10) . ? C78 H78 0.9500 . ? C79 C80 1.401(10) . ? C79 H79 0.9500 . ? C80 C81 1.417(10) . ? C80 C85 1.419(10) . ? C81 C82 1.351(12) . ? C81 H81 0.9500 . ? C82 C83 1.406(13) . ? C82 H82 0.9500 . ? C83 C84 1.350(12) . ? C83 H83 0.9500 . ? C84 C85 1.419(10) . ? C84 H84 0.9500 . ? C85 C86 1.402(11) . ? C86 H86 0.9500 . ? 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 N1A Sm1 N1 9.8(7) . . ? N1A Sm1 C3 122.3(11) . . ? N1 Sm1 C3 129.1(4) . . ? N1A Sm1 C4 96.3(9) . . ? N1 Sm1 C4 104.7(3) . . ? C3 Sm1 C4 28.8(2) . . ? N1A Sm1 C5 76.0(13) . . ? N1 Sm1 C5 82.2(4) . . ? C3 Sm1 C5 46.8(2) . . ? C4 Sm1 C5 28.9(2) . . ? N1A Sm1 C2 116.2(15) . . ? N1 Sm1 C2 118.1(5) . . ? C3 Sm1 C2 29.22(19) . . ? C4 Sm1 C2 48.2(2) . . ? C5 Sm1 C2 47.2(2) . . ? N1A Sm1 C20 88.9(12) . . ? N1 Sm1 C20 82.2(4) . . ? C3 Sm1 C20 148.7(2) . . ? C4 Sm1 C20 163.1(2) . . ? C5 Sm1 C20 164.2(2) . . ? C2 Sm1 C20 141.8(2) . . ? N1A Sm1 C22 134.8(13) . . ? N1 Sm1 C22 128.2(4) . . ? C3 Sm1 C22 102.6(2) . . ? C4 Sm1 C22 125.6(2) . . ? C5 Sm1 C22 149.2(2) . . ? C2 Sm1 C22 105.43(19) . . ? C20 Sm1 C22 46.1(2) . . ? N1A Sm1 C21 112.6(9) . . ? N1 Sm1 C21 104.1(3) . . ? C3 Sm1 C21 123.7(2) . . ? C4 Sm1 C21 151.1(2) . . ? C5 Sm1 C21 158.6(2) . . ? C2 Sm1 C21 113.92(19) . . ? C20 Sm1 C21 28.37(18) . . ? C22 Sm1 C21 28.07(19) . . ? N1A Sm1 C1 87.2(15) . . ? N1 Sm1 C1 89.4(5) . . ? C3 Sm1 C1 47.6(2) . . ? C4 Sm1 C1 48.0(2) . . ? C5 Sm1 C1 28.5(2) . . ? C2 Sm1 C1 29.0(2) . . ? C20 Sm1 C1 148.7(2) . . ? C22 Sm1 C1 132.1(2) . . ? C21 Sm1 C1 130.2(2) . . ? N1A Sm1 C19 92.7(15) . . ? N1 Sm1 C19 90.1(5) . . ? C3 Sm1 C19 134.2(2) . . ? C4 Sm1 C19 134.7(2) . . ? C5 Sm1 C19 153.9(2) . . ? C2 Sm1 C19 151.10(19) . . ? C20 Sm1 C19 28.60(19) . . ? C22 Sm1 C19 46.90(19) . . ? C21 Sm1 C19 47.43(19) . . ? C1 Sm1 C19 177.3(2) . . ? N1A Sm1 C18 120.6(15) . . ? N1 Sm1 C18 119.0(5) . . ? C3 Sm1 C18 106.78(19) . . ? C4 Sm1 C18 117.47(19) . . ? C5 Sm1 C18 146.1(2) . . ? C2 Sm1 C18 122.84(19) . . ? C20 Sm1 C18 47.13(19) . . ? C22 Sm1 C18 28.62(18) . . ? C21 Sm1 C18 47.47(19) . . ? C1 Sm1 C18 151.63(19) . . ? C19 Sm1 C18 29.04(18) . . ? C5 C1 C2 106.2(6) . . ? C5 C1 C6 120.0(7) . . ? C2 C1 C6 133.4(7) . . ? C5 C1 Sm1 73.2(4) . . ? C2 C1 Sm1 74.1(4) . . ? C6 C1 Sm1 122.8(5) . . ? C3 C2 C1 106.6(6) . . ? C3 C2 C10 118.3(6) . . ? C1 C2 C10 134.0(6) . . ? C3 C2 Sm1 73.4(4) . . ? C1 C2 Sm1 76.9(4) . . ? C10 C2 Sm1 123.8(4) . . ? C4 C3 C2 110.2(6) . . ? C4 C3 Sm1 76.4(4) . . ? C2 C3 Sm1 77.3(4) . . ? C4 C3 H3 124.9 . . ? C2 C3 H3 124.9 . . ? Sm1 C3 H3 113.4 . . ? C3 C4 C5 105.8(7) . . ? C3 C4 C14 128.7(7) . . ? C5 C4 C14 125.2(7) . . ? C3 C4 Sm1 74.9(4) . . ? C5 C4 Sm1 75.7(4) . . ? C14 C4 Sm1 119.2(5) . . ? C4 C5 C1 111.2(7) . . ? C4 C5 Sm1 75.5(4) . . ? C1 C5 Sm1 78.3(4) . . ? C4 C5 H5 124.4 . . ? C1 C5 H5 124.4 . . ? Sm1 C5 H5 113.7 . . ? C8 C6 C9 106.0(7) . . ? C8 C6 C1 111.0(7) . . ? C9 C6 C1 114.5(6) . . ? C8 C6 C7 105.3(7) . . ? C9 C6 C7 110.3(7) . . ? C1 C6 C7 109.4(6) . . ? C6 C7 H7A 109.5 . . ? C6 C7 H7B 109.5 . . ? H7A C7 H7B 109.5 . . ? C6 C7 H7C 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? C6 C8 H8A 109.5 . . ? C6 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? C6 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C6 C9 H9A 109.5 . . ? C6 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? C6 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C12 C10 C11 106.4(7) . . ? C12 C10 C13 108.1(6) . . ? C11 C10 C13 108.3(6) . . ? C12 C10 C2 110.0(6) . . ? C11 C10 C2 115.6(6) . . ? C13 C10 C2 108.2(6) . . ? C10 C11 H11A 109.5 . . ? C10 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? C10 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? C10 C12 H12A 109.5 . . ? C10 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? C10 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C10 C13 H13A 109.5 . . ? C10 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? C10 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? C4 C14 C15 110.8(7) . . ? C4 C14 C16 109.3(7) . . ? C15 C14 C16 108.0(7) . . ? C4 C14 C17 111.1(7) . . ? C15 C14 C17 108.6(8) . . ? C16 C14 C17 108.9(9) . . ? C14 C15 H15A 109.5 . . ? C14 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? C14 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C14 C16 H16A 109.5 . . ? C14 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C14 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C14 C17 H17A 109.5 . . ? C14 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? C14 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C22 C18 C19 105.8(6) . . ? C22 C18 C23 119.5(6) . . ? C19 C18 C23 133.8(6) . . ? C22 C18 Sm1 74.6(4) . . ? C19 C18 Sm1 75.4(4) . . ? C23 C18 Sm1 123.4(4) . . ? C20 C19 C18 106.4(6) . . ? C20 C19 C27 121.1(6) . . ? C18 C19 C27 132.3(6) . . ? C20 C19 Sm1 74.2(4) . . ? C18 C19 Sm1 75.5(3) . . ? C27 C19 Sm1 119.7(4) . . ? C21 C20 C19 110.6(6) . . ? C21 C20 Sm1 76.9(4) . . ? C19 C20 Sm1 77.2(4) . . ? C21 C20 H20 124.7 . . ? C19 C20 H20 124.7 . . ? Sm1 C20 H20 113.2 . . ? C22 C21 C20 106.1(6) . . ? C22 C21 C31 128.1(6) . . ? C20 C21 C31 125.7(6) . . ? C22 C21 Sm1 75.3(4) . . ? C20 C21 Sm1 74.7(4) . . ? C31 C21 Sm1 118.4(4) . . ? C21 C22 C18 111.1(6) . . ? C21 C22 Sm1 76.6(4) . . ? C18 C22 Sm1 76.8(4) . . ? C21 C22 H22 124.4 . . ? C18 C22 H22 124.4 . . ? Sm1 C22 H22 114.0 . . ? C26 C23 C24 108.7(6) . . ? C26 C23 C18 116.2(6) . . ? C24 C23 C18 109.6(6) . . ? C26 C23 C25 105.5(6) . . ? C24 C23 C25 106.8(6) . . ? C18 C23 C25 109.5(6) . . ? C23 C24 H24A 109.5 . . ? C23 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? C23 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C23 C25 H25A 109.5 . . ? C23 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? C23 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? C23 C26 H26A 109.5 . . ? C23 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C23 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C30 C27 C29 106.5(6) . . ? C30 C27 C28 110.7(6) . . ? C29 C27 C28 105.3(6) . . ? C30 C27 C19 110.8(6) . . ? C29 C27 C19 110.3(6) . . ? C28 C27 C19 112.9(6) . . ? C27 C28 H28A 109.5 . . ? C27 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C27 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C27 C29 H29A 109.5 . . ? C27 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? C27 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C27 C30 H30A 109.5 . . ? C27 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? C27 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C32 C31 C21 110.5(6) . . ? C32 C31 C34 110.1(7) . . ? C21 C31 C34 111.1(6) . . ? C32 C31 C33 107.9(7) . . ? C21 C31 C33 109.8(6) . . ? C34 C31 C33 107.4(7) . . ? C31 C32 H32A 109.5 . . ? C31 C32 H32B 109.5 . . ? H32A C32 H32B 109.5 . . ? C31 C32 H32C 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? C31 C33 H33A 109.5 . . ? C31 C33 H33B 109.5 . . ? H33A C33 H33B 109.5 . . ? C31 C33 H33C 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? C31 C34 H34A 109.5 . . ? C31 C34 H34B 109.5 . . ? H34A C34 H34B 109.5 . . ? C31 C34 H34C 109.5 . . ? H34A C34 H34C 109.5 . . ? H34B C34 H34C 109.5 . . ? C35 N1 C43 119.4(12) . . ? C35 N1 Sm1 129.2(8) . . ? C43 N1 Sm1 111.1(9) . . ? N1 C35 C36 121.9(12) . . ? N1 C35 H35 119.0 . . ? C36 C35 H35 119.0 . . ? C41 C36 C37 122.3(11) . . ? C41 C36 C35 116.5(11) . . ? C37 C36 C35 121.3(12) . . ? C38 C37 C36 118.0(12) . . ? C38 C37 H37 121.0 . . ? C36 C37 H37 121.0 . . ? C37 C38 C39 123.0(13) . . ? C37 C38 H38 118.5 . . ? C39 C38 H38 118.5 . . ? C40 C39 C38 119.4(18) . . ? C40 C39 H39 120.3 . . ? C38 C39 H39 120.3 . . ? C39 C40 C41 120.2(13) . . ? C39 C40 H40 119.9 . . ? C41 C40 H40 119.9 . . ? C36 C41 C42 120.0(10) . . ? C36 C41 C40 117.1(12) . . ? C42 C41 C40 122.8(13) . . ? C43 C42 C41 118.7(11) . . ? C43 C42 H42 120.7 . . ? C41 C42 H42 120.7 . . ? C42 C43 N1 123.5(12) . . ? C42 C43 H43 118.3 . . ? N1 C43 H43 118.3 . . ? C35A N1A C43A 115(4) . . ? C35A N1A Sm1 121(3) . . ? C43A N1A Sm1 124(3) . . ? N1A C43A C42A 125(4) . . ? N1A C43A H43A 117.5 . . ? C42A C43A H43A 117.5 . . ? C41A C42A C43A 120(3) . . ? C41A C42A H42A 120.0 . . ? C43A C42A H42A 120.0 . . ? C42A C41A C40A 127(4) . . ? C42A C41A C36A 119(4) . . ? C40A C41A C36A 114(5) . . ? C39A C40A C41A 120(5) . . ? C39A C40A H40A 120.1 . . ? C41A C40A H40A 120.1 . . ? C38A C39A C40A 125(6) . . ? C38A C39A H39A 117.6 . . ? C40A C39A H39A 117.6 . . ? C39A C38A C37A 120(4) . . ? C39A C38A H38A 120.1 . . ? C37A C38A H38A 120.1 . . ? C38A C37A C36A 119(3) . . ? C38A C37A H37A 120.6 . . ? C36A C37A H37A 120.6 . . ? C37A C36A C35A 122(4) . . ? C37A C36A C41A 123(4) . . ? C35A C36A C41A 115(4) . . ? N1A C35A C36A 126(4) . . ? N1A C35A H35A 117.0 . . ? C36A C35A H35A 117.0 . . ? N2 Sm2 C46 130.5(2) . . ? N2 Sm2 C65 122.0(2) . . ? C46 Sm2 C65 107.4(2) . . ? N2 Sm2 C48 84.30(19) . . ? C46 Sm2 C48 46.2(2) . . ? C65 Sm2 C48 153.4(2) . . ? N2 Sm2 C45 119.0(2) . . ? C46 Sm2 C45 29.3(2) . . ? C65 Sm2 C45 108.9(2) . . ? C48 Sm2 C45 47.5(2) . . ? N2 Sm2 C63 76.35(19) . . ? C46 Sm2 C63 152.8(2) . . ? C65 Sm2 C63 46.7(2) . . ? C48 Sm2 C63 159.9(2) . . ? C45 Sm2 C63 149.7(2) . . ? N2 Sm2 C47 107.2(2) . . ? C46 Sm2 C47 28.0(2) . . ? C65 Sm2 C47 129.4(2) . . ? C48 Sm2 C47 28.60(19) . . ? C45 Sm2 C47 48.1(2) . . ? C63 Sm2 C47 157.7(2) . . ? N2 Sm2 C44 90.70(19) . . ? C46 Sm2 C44 47.1(2) . . ? C65 Sm2 C44 134.8(2) . . ? C48 Sm2 C44 28.99(19) . . ? C45 Sm2 C44 28.8(2) . . ? C63 Sm2 C44 154.0(2) . . ? C47 Sm2 C44 47.9(2) . . ? N2 Sm2 C61 118.09(19) . . ? C46 Sm2 C61 106.7(2) . . ? C65 Sm2 C61 28.7(2) . . ? C48 Sm2 C61 145.0(2) . . ? C45 Sm2 C61 122.7(2) . . ? C63 Sm2 C61 47.2(2) . . ? C47 Sm2 C61 116.7(2) . . ? C44 Sm2 C61 151.2(2) . . ? N2 Sm2 C64 95.52(19) . . ? C46 Sm2 C64 131.5(2) . . ? C65 Sm2 C64 28.5(2) . . ? C48 Sm2 C64 164.14(19) . . ? C45 Sm2 C64 121.1(2) . . ? C63 Sm2 C64 28.65(19) . . ? C47 Sm2 C64 157.3(2) . . ? C44 Sm2 C64 135.4(2) . . ? C61 Sm2 C64 47.6(2) . . ? N2 Sm2 C62 89.4(2) . . ? C46 Sm2 C62 131.3(2) . . ? C65 Sm2 C62 47.1(2) . . ? C48 Sm2 C62 148.0(2) . . ? C45 Sm2 C62 151.5(2) . . ? C63 Sm2 C62 28.73(19) . . ? C47 Sm2 C62 129.3(2) . . ? C44 Sm2 C62 176.94(19) . . ? C61 Sm2 C62 28.8(2) . . ? C64 Sm2 C62 47.64(19) . . ? C45 C44 C48 107.1(6) . . ? C45 C44 C49 132.6(6) . . ? C48 C44 C49 120.0(6) . . ? C45 C44 Sm2 74.8(4) . . ? C48 C44 Sm2 74.6(4) . . ? C49 C44 Sm2 121.1(5) . . ? C44 C45 C46 105.6(6) . . ? C44 C45 C53 135.7(7) . . ? C46 C45 C53 117.1(7) . . ? C44 C45 Sm2 76.4(4) . . ? C46 C45 Sm2 74.7(4) . . ? C53 C45 Sm2 124.6(5) . . ? C47 C46 C45 111.6(6) . . ? C47 C46 Sm2 77.5(4) . . ? C45 C46 Sm2 76.0(4) . . ? C47 C46 H46 124.2 . . ? C45 C46 H46 124.2 . . ? Sm2 C46 H46 114.1 . . ? C46 C47 C48 105.8(6) . . ? C46 C47 C57 128.8(7) . . ? C48 C47 C57 124.4(7) . . ? C46 C47 Sm2 74.5(4) . . ? C48 C47 Sm2 74.8(4) . . ? C57 C47 Sm2 124.8(5) . . ? C47 C48 C44 110.0(6) . . ? C47 C48 Sm2 76.6(4) . . ? C44 C48 Sm2 76.4(4) . . ? C47 C48 H48 125.0 . . ? C44 C48 H48 125.0 . . ? Sm2 C48 H48 114.0 . . ? C44 C49 C52 113.5(6) . . ? C44 C49 C50 111.6(6) . . ? C52 C49 C50 110.1(6) . . ? C44 C49 C51 110.7(6) . . ? C52 C49 C51 105.2(6) . . ? C50 C49 C51 105.2(6) . . ? C49 C50 H50A 109.5 . . ? C49 C50 H50B 109.5 . . ? H50A C50 H50B 109.5 . . ? C49 C50 H50C 109.5 . . ? H50A C50 H50C 109.5 . . ? H50B C50 H50C 109.5 . . ? C49 C51 H51A 109.5 . . ? C49 C51 H51B 109.5 . . ? H51A C51 H51B 109.5 . . ? C49 C51 H51C 109.5 . . ? H51A C51 H51C 109.5 . . ? H51B C51 H51C 109.5 . . ? C49 C52 H52A 109.5 . . ? C49 C52 H52B 109.5 . . ? H52A C52 H52B 109.5 . . ? C49 C52 H52C 109.5 . . ? H52A C52 H52C 109.5 . . ? H52B C52 H52C 109.5 . . ? C56 C53 C55 108.2(7) . . ? C56 C53 C54 108.0(7) . . ? C55 C53 C54 104.9(7) . . ? C56 C53 C45 108.4(7) . . ? C55 C53 C45 110.7(6) . . ? C54 C53 C45 116.4(7) . . ? C53 C54 H54A 109.5 . . ? C53 C54 H54B 109.5 . . ? H54A C54 H54B 109.5 . . ? C53 C54 H54C 109.5 . . ? H54A C54 H54C 109.5 . . ? H54B C54 H54C 109.5 . . ? C53 C55 H55A 109.5 . . ? C53 C55 H55B 109.5 . . ? H55A C55 H55B 109.5 . . ? C53 C55 H55C 109.5 . . ? H55A C55 H55C 109.5 . . ? H55B C55 H55C 109.5 . . ? C53 C56 H56A 109.5 . . ? C53 C56 H56B 109.5 . . ? H56A C56 H56B 109.5 . . ? C53 C56 H56C 109.5 . . ? H56A C56 H56C 109.5 . . ? H56B C56 H56C 109.5 . . ? C58 C57 C60 109.7(7) . . ? C58 C57 C47 111.6(7) . . ? C60 C57 C47 111.3(6) . . ? C58 C57 C59 108.0(7) . . ? C60 C57 C59 107.9(8) . . ? C47 C57 C59 108.3(7) . . ? C57 C58 H58A 109.5 . . ? C57 C58 H58B 109.5 . . ? H58A C58 H58B 109.5 . . ? C57 C58 H58C 109.5 . . ? H58A C58 H58C 109.5 . . ? H58B C58 H58C 109.5 . . ? C57 C59 H59A 109.5 . . ? C57 C59 H59B 109.5 . . ? H59A C59 H59B 109.5 . . ? C57 C59 H59C 109.5 . . ? H59A C59 H59C 109.5 . . ? H59B C59 H59C 109.5 . . ? C57 C60 H60A 109.5 . . ? C57 C60 H60B 109.5 . . ? H60A C60 H60B 109.5 . . ? C57 C60 H60C 109.5 . . ? H60A C60 H60C 109.5 . . ? H60B C60 H60C 109.5 . . ? C65 C61 C62 107.0(6) . . ? C65 C61 C66 119.3(7) . . ? C62 C61 C66 133.0(7) . . ? C65 C61 Sm2 74.2(4) . . ? C62 C61 Sm2 76.9(4) . . ? C66 C61 Sm2 122.2(5) . . ? C63 C62 C61 106.2(6) . . ? C63 C62 C70 119.5(7) . . ? C61 C62 C70 134.0(6) . . ? C63 C62 Sm2 73.6(4) . . ? C61 C62 Sm2 74.3(4) . . ? C70 C62 Sm2 121.9(5) . . ? C64 C63 C62 110.1(6) . . ? C64 C63 Sm2 76.4(4) . . ? C62 C63 Sm2 77.6(4) . . ? C64 C63 H63 124.9 . . ? C62 C63 H63 124.9 . . ? Sm2 C63 H63 113.1 . . ? C65 C64 C63 106.0(6) . . ? C65 C64 C74 127.4(7) . . ? C63 C64 C74 126.6(7) . . ? C65 C64 Sm2 74.3(4) . . ? C63 C64 Sm2 74.9(4) . . ? C74 C64 Sm2 118.1(5) . . ? C64 C65 C61 110.6(6) . . ? C64 C65 Sm2 77.3(4) . . ? C61 C65 Sm2 77.1(4) . . ? C64 C65 H65 124.7 . . ? C61 C65 H65 124.7 . . ? Sm2 C65 H65 113.0 . . ? C69 C66 C68 108.8(8) . . ? C69 C66 C61 109.6(7) . . ? C68 C66 C61 114.6(7) . . ? C69 C66 C67 107.4(8) . . ? C68 C66 C67 106.0(7) . . ? C61 C66 C67 110.2(6) . . ? C66 C67 H67A 109.5 . . ? C66 C67 H67B 109.5 . . ? H67A C67 H67B 109.5 . . ? C66 C67 H67C 109.5 . . ? H67A C67 H67C 109.5 . . ? H67B C67 H67C 109.5 . . ? C66 C68 H68A 109.5 . . ? C66 C68 H68B 109.5 . . ? H68A C68 H68B 109.5 . . ? C66 C68 H68C 109.5 . . ? H68A C68 H68C 109.5 . . ? H68B C68 H68C 109.5 . . ? C66 C69 H69A 109.5 . . ? C66 C69 H69B 109.5 . . ? H69A C69 H69B 109.5 . . ? C66 C69 H69C 109.5 . . ? H69A C69 H69C 109.5 . . ? H69B C69 H69C 109.5 . . ? C73 C70 C72 106.5(7) . . ? C73 C70 C71 110.5(6) . . ? C72 C70 C71 105.0(7) . . ? C73 C70 C62 111.4(7) . . ? C72 C70 C62 110.4(6) . . ? C71 C70 C62 112.7(6) . . ? C70 C71 H71A 109.5 . . ? C70 C71 H71B 109.5 . . ? H71A C71 H71B 109.5 . . ? C70 C71 H71C 109.5 . . ? H71A C71 H71C 109.5 . . ? H71B C71 H71C 109.5 . . ? C70 C72 H72A 109.5 . . ? C70 C72 H72B 109.5 . . ? H72A C72 H72B 109.5 . . ? C70 C72 H72C 109.5 . . ? H72A C72 H72C 109.5 . . ? H72B C72 H72C 109.5 . . ? C70 C73 H73A 109.5 . . ? C70 C73 H73B 109.5 . . ? H73A C73 H73B 109.5 . . ? C70 C73 H73C 109.5 . . ? H73A C73 H73C 109.5 . . ? H73B C73 H73C 109.5 . . ? C77 C74 C76 109.3(10) . . ? C77 C74 C64 111.6(7) . . ? C76 C74 C64 112.0(7) . . ? C77 C74 C75 110.7(11) . . ? C76 C74 C75 105.1(9) . . ? C64 C74 C75 108.0(7) . . ? C74 C75 H75A 109.5 . . ? C74 C75 H75B 109.5 . . ? H75A C75 H75B 109.5 . . ? C74 C75 H75C 109.5 . . ? H75A C75 H75C 109.5 . . ? H75B C75 H75C 109.5 . . ? C74 C76 H76A 109.5 . . ? C74 C76 H76B 109.5 . . ? H76A C76 H76B 109.5 . . ? C74 C76 H76C 109.5 . . ? H76A C76 H76C 109.5 . . ? H76B C76 H76C 109.5 . . ? C74 C77 H77A 109.5 . . ? C74 C77 H77B 109.5 . . ? H77A C77 H77B 109.5 . . ? C74 C77 H77C 109.5 . . ? H77A C77 H77C 109.5 . . ? H77B C77 H77C 109.5 . . ? C86 N2 C78 116.3(6) . . ? C86 N2 Sm2 127.0(5) . . ? C78 N2 Sm2 116.0(5) . . ? C79 C78 N2 123.6(7) . . ? C79 C78 H78 118.2 . . ? N2 C78 H78 118.2 . . ? C78 C79 C80 120.0(7) . . ? C78 C79 H79 120.0 . . ? C80 C79 H79 120.0 . . ? C79 C80 C81 123.9(7) . . ? C79 C80 C85 117.8(7) . . ? C81 C80 C85 118.3(7) . . ? C82 C81 C80 120.7(8) . . ? C82 C81 H81 119.6 . . ? C80 C81 H81 119.6 . . ? C81 C82 C83 121.1(8) . . ? C81 C82 H82 119.5 . . ? C83 C82 H82 119.5 . . ? C84 C83 C82 119.9(8) . . ? C84 C83 H83 120.0 . . ? C82 C83 H83 120.0 . . ? C83 C84 C85 121.0(8) . . ? C83 C84 H84 119.5 . . ? C85 C84 H84 119.5 . . ? C86 C85 C84 124.5(7) . . ? C86 C85 C80 116.5(7) . . ? C84 C85 C80 118.9(7) . . ? N2 C86 C85 125.6(7) . . ? N2 C86 H86 117.2 . . ? C85 C86 H86 117.2 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N1A Sm1 C1 C5 65.2(9) . . . . ? N1 Sm1 C1 C5 74.7(5) . . . . ? C3 Sm1 C1 C5 -75.0(5) . . . . ? C4 Sm1 C1 C5 -35.8(4) . . . . ? C2 Sm1 C1 C5 -112.8(6) . . . . ? C20 Sm1 C1 C5 148.6(5) . . . . ? C22 Sm1 C1 C5 -139.8(4) . . . . ? C21 Sm1 C1 C5 -177.3(4) . . . . ? C19 Sm1 C1 C5 154(4) . . . . ? C18 Sm1 C1 C5 -104.6(6) . . . . ? N1A Sm1 C1 C2 178.0(8) . . . . ? N1 Sm1 C1 C2 -172.4(5) . . . . ? C3 Sm1 C1 C2 37.8(4) . . . . ? C4 Sm1 C1 C2 77.0(4) . . . . ? C5 Sm1 C1 C2 112.8(6) . . . . ? C20 Sm1 C1 C2 -98.6(5) . . . . ? C22 Sm1 C1 C2 -26.9(5) . . . . ? C21 Sm1 C1 C2 -64.4(5) . . . . ? C19 Sm1 C1 C2 -94(4) . . . . ? C18 Sm1 C1 C2 8.3(7) . . . . ? N1A Sm1 C1 C6 -50.1(9) . . . . ? N1 Sm1 C1 C6 -40.6(6) . . . . ? C3 Sm1 C1 C6 169.7(7) . . . . ? C4 Sm1 C1 C6 -151.2(7) . . . . ? C5 Sm1 C1 C6 -115.3(8) . . . . ? C2 Sm1 C1 C6 131.8(8) . . . . ? C20 Sm1 C1 C6 33.2(8) . . . . ? C22 Sm1 C1 C6 104.9(6) . . . . ? C21 Sm1 C1 C6 67.4(7) . . . . ? C19 Sm1 C1 C6 38(5) . . . . ? C18 Sm1 C1 C6 140.1(6) . . . . ? C5 C1 C2 C3 -1.3(8) . . . . ? C6 C1 C2 C3 171.6(7) . . . . ? Sm1 C1 C2 C3 -68.0(5) . . . . ? C5 C1 C2 C10 -168.5(7) . . . . ? C6 C1 C2 C10 4.4(14) . . . . ? Sm1 C1 C2 C10 124.8(8) . . . . ? C5 C1 C2 Sm1 66.7(5) . . . . ? C6 C1 C2 Sm1 -120.4(8) . . . . ? N1A Sm1 C2 C3 109.9(9) . . . . ? N1 Sm1 C2 C3 120.6(5) . . . . ? C4 Sm1 C2 C3 35.9(4) . . . . ? C5 Sm1 C2 C3 75.3(5) . . . . ? C20 Sm1 C2 C3 -124.0(4) . . . . ? C22 Sm1 C2 C3 -88.4(4) . . . . ? C21 Sm1 C2 C3 -116.8(4) . . . . ? C1 Sm1 C2 C3 112.1(6) . . . . ? C19 Sm1 C2 C3 -73.5(6) . . . . ? C18 Sm1 C2 C3 -63.3(5) . . . . ? N1A Sm1 C2 C1 -2.2(10) . . . . ? N1 Sm1 C2 C1 8.6(5) . . . . ? C3 Sm1 C2 C1 -112.1(6) . . . . ? C4 Sm1 C2 C1 -76.2(4) . . . . ? C5 Sm1 C2 C1 -36.8(4) . . . . ? C20 Sm1 C2 C1 123.9(4) . . . . ? C22 Sm1 C2 C1 159.6(4) . . . . ? C21 Sm1 C2 C1 131.1(4) . . . . ? C19 Sm1 C2 C1 174.4(4) . . . . ? C18 Sm1 C2 C1 -175.3(4) . . . . ? N1A Sm1 C2 C10 -136.8(10) . . . . ? N1 Sm1 C2 C10 -126.1(6) . . . . ? C3 Sm1 C2 C10 113.3(7) . . . . ? C4 Sm1 C2 C10 149.2(6) . . . . ? C5 Sm1 C2 C10 -171.4(7) . . . . ? C20 Sm1 C2 C10 -10.7(7) . . . . ? C22 Sm1 C2 C10 24.9(6) . . . . ? C21 Sm1 C2 C10 -3.5(6) . . . . ? C1 Sm1 C2 C10 -134.6(8) . . . . ? C19 Sm1 C2 C10 39.8(8) . . . . ? C18 Sm1 C2 C10 50.0(6) . . . . ? C1 C2 C3 C4 0.3(8) . . . . ? C10 C2 C3 C4 169.9(6) . . . . ? Sm1 C2 C3 C4 -70.2(5) . . . . ? C1 C2 C3 Sm1 70.4(5) . . . . ? C10 C2 C3 Sm1 -120.0(6) . . . . ? N1A Sm1 C3 C4 28.2(15) . . . . ? N1 Sm1 C3 C4 36.8(7) . . . . ? C5 Sm1 C3 C4 38.1(4) . . . . ? C2 Sm1 C3 C4 114.7(6) . . . . ? C20 Sm1 C3 C4 -146.2(4) . . . . ? C22 Sm1 C3 C4 -146.2(4) . . . . ? C21 Sm1 C3 C4 -166.5(4) . . . . ? C1 Sm1 C3 C4 77.3(5) . . . . ? C19 Sm1 C3 C4 -105.5(4) . . . . ? C18 Sm1 C3 C4 -116.9(4) . . . . ? N1A Sm1 C3 C2 -86.5(15) . . . . ? N1 Sm1 C3 C2 -77.9(6) . . . . ? C4 Sm1 C3 C2 -114.7(6) . . . . ? C5 Sm1 C3 C2 -76.6(4) . . . . ? C20 Sm1 C3 C2 99.0(5) . . . . ? C22 Sm1 C3 C2 99.1(4) . . . . ? C21 Sm1 C3 C2 78.8(4) . . . . ? C1 Sm1 C3 C2 -37.4(4) . . . . ? C19 Sm1 C3 C2 139.7(4) . . . . ? C18 Sm1 C3 C2 128.4(4) . . . . ? C2 C3 C4 C5 0.8(8) . . . . ? Sm1 C3 C4 C5 -69.9(5) . . . . ? C2 C3 C4 C14 -173.6(7) . . . . ? Sm1 C3 C4 C14 115.6(7) . . . . ? C2 C3 C4 Sm1 70.8(5) . . . . ? N1A Sm1 C4 C3 -156.3(14) . . . . ? N1 Sm1 C4 C3 -151.2(6) . . . . ? C5 Sm1 C4 C3 -111.1(7) . . . . ? C2 Sm1 C4 C3 -36.5(4) . . . . ? C20 Sm1 C4 C3 96.4(8) . . . . ? C22 Sm1 C4 C3 41.9(5) . . . . ? C21 Sm1 C4 C3 23.7(7) . . . . ? C1 Sm1 C4 C3 -75.8(5) . . . . ? C19 Sm1 C4 C3 103.6(5) . . . . ? C18 Sm1 C4 C3 74.3(5) . . . . ? N1A Sm1 C4 C5 -45.2(15) . . . . ? N1 Sm1 C4 C5 -40.1(6) . . . . ? C3 Sm1 C4 C5 111.1(7) . . . . ? C2 Sm1 C4 C5 74.6(5) . . . . ? C20 Sm1 C4 C5 -152.5(7) . . . . ? C22 Sm1 C4 C5 153.0(4) . . . . ? C21 Sm1 C4 C5 134.8(5) . . . . ? C1 Sm1 C4 C5 35.3(4) . . . . ? C19 Sm1 C4 C5 -145.3(4) . . . . ? C18 Sm1 C4 C5 -174.6(4) . . . . ? N1A Sm1 C4 C14 77.5(15) . . . . ? N1 Sm1 C4 C14 82.6(7) . . . . ? C3 Sm1 C4 C14 -126.2(8) . . . . ? C5 Sm1 C4 C14 122.7(8) . . . . ? C2 Sm1 C4 C14 -162.7(7) . . . . ? C20 Sm1 C4 C14 -29.8(11) . . . . ? C22 Sm1 C4 C14 -84.3(6) . . . . ? C21 Sm1 C4 C14 -102.5(7) . . . . ? C1 Sm1 C4 C14 158.0(7) . . . . ? C19 Sm1 C4 C14 -22.6(7) . . . . ? C18 Sm1 C4 C14 -51.9(6) . . . . ? C3 C4 C5 C1 -1.7(8) . . . . ? C14 C4 C5 C1 173.0(7) . . . . ? Sm1 C4 C5 C1 -71.0(5) . . . . ? C3 C4 C5 Sm1 69.3(5) . . . . ? C14 C4 C5 Sm1 -115.9(7) . . . . ? C2 C1 C5 C4 1.9(8) . . . . ? C6 C1 C5 C4 -172.2(6) . . . . ? Sm1 C1 C5 C4 69.2(5) . . . . ? C2 C1 C5 Sm1 -67.4(5) . . . . ? C6 C1 C5 Sm1 118.6(6) . . . . ? N1A Sm1 C5 C4 133.4(12) . . . . ? N1 Sm1 C5 C4 141.0(6) . . . . ? C3 Sm1 C5 C4 -38.0(4) . . . . ? C2 Sm1 C5 C4 -78.3(5) . . . . ? C20 Sm1 C5 C4 150.4(7) . . . . ? C22 Sm1 C5 C4 -46.2(7) . . . . ? C21 Sm1 C5 C4 -110.0(6) . . . . ? C1 Sm1 C5 C4 -115.7(7) . . . . ? C19 Sm1 C5 C4 67.0(7) . . . . ? C18 Sm1 C5 C4 8.6(7) . . . . ? N1A Sm1 C5 C1 -110.9(12) . . . . ? N1 Sm1 C5 C1 -103.2(6) . . . . ? C3 Sm1 C5 C1 77.8(5) . . . . ? C4 Sm1 C5 C1 115.7(7) . . . . ? C2 Sm1 C5 C1 37.4(4) . . . . ? C20 Sm1 C5 C1 -93.9(9) . . . . ? C22 Sm1 C5 C1 69.6(6) . . . . ? C21 Sm1 C5 C1 5.7(8) . . . . ? C19 Sm1 C5 C1 -177.3(4) . . . . ? C18 Sm1 C5 C1 124.4(4) . . . . ? C5 C1 C6 C8 -0.9(10) . . . . ? C2 C1 C6 C8 -172.9(8) . . . . ? Sm1 C1 C6 C8 87.7(7) . . . . ? C5 C1 C6 C9 -120.7(8) . . . . ? C2 C1 C6 C9 67.2(11) . . . . ? Sm1 C1 C6 C9 -32.1(9) . . . . ? C5 C1 C6 C7 114.9(8) . . . . ? C2 C1 C6 C7 -57.2(11) . . . . ? Sm1 C1 C6 C7 -156.5(5) . . . . ? C3 C2 C10 C12 37.2(9) . . . . ? C1 C2 C10 C12 -156.7(8) . . . . ? Sm1 C2 C10 C12 -51.1(8) . . . . ? C3 C2 C10 C11 157.7(6) . . . . ? C1 C2 C10 C11 -36.2(11) . . . . ? Sm1 C2 C10 C11 69.4(7) . . . . ? C3 C2 C10 C13 -80.7(8) . . . . ? C1 C2 C10 C13 85.4(10) . . . . ? Sm1 C2 C10 C13 -169.0(5) . . . . ? C3 C4 C14 C15 3.4(11) . . . . ? C5 C4 C14 C15 -170.1(7) . . . . ? Sm1 C4 C14 C15 97.2(7) . . . . ? C3 C4 C14 C16 122.4(9) . . . . ? C5 C4 C14 C16 -51.2(11) . . . . ? Sm1 C4 C14 C16 -143.9(7) . . . . ? C3 C4 C14 C17 -117.4(9) . . . . ? C5 C4 C14 C17 69.1(10) . . . . ? Sm1 C4 C14 C17 -23.7(9) . . . . ? N1A Sm1 C18 C22 128.6(9) . . . . ? N1 Sm1 C18 C22 117.5(5) . . . . ? C3 Sm1 C18 C22 -85.6(4) . . . . ? C4 Sm1 C18 C22 -114.6(4) . . . . ? C5 Sm1 C18 C22 -119.2(5) . . . . ? C2 Sm1 C18 C22 -58.5(4) . . . . ? C20 Sm1 C18 C22 74.0(4) . . . . ? C21 Sm1 C18 C22 35.1(4) . . . . ? C1 Sm1 C18 C22 -63.3(6) . . . . ? C19 Sm1 C18 C22 111.2(6) . . . . ? N1A Sm1 C18 C19 17.4(9) . . . . ? N1 Sm1 C18 C19 6.3(5) . . . . ? C3 Sm1 C18 C19 163.1(4) . . . . ? C4 Sm1 C18 C19 134.2(4) . . . . ? C5 Sm1 C18 C19 129.5(5) . . . . ? C2 Sm1 C18 C19 -169.8(4) . . . . ? C20 Sm1 C18 C19 -37.2(4) . . . . ? C22 Sm1 C18 C19 -111.2(6) . . . . ? C21 Sm1 C18 C19 -76.2(4) . . . . ? C1 Sm1 C18 C19 -174.5(4) . . . . ? N1A Sm1 C18 C23 -116.0(9) . . . . ? N1 Sm1 C18 C23 -127.0(5) . . . . ? C3 Sm1 C18 C23 29.8(5) . . . . ? C4 Sm1 C18 C23 0.9(6) . . . . ? C5 Sm1 C18 C23 -3.8(7) . . . . ? C2 Sm1 C18 C23 56.9(6) . . . . ? C20 Sm1 C18 C23 -170.6(6) . . . . ? C22 Sm1 C18 C23 115.4(7) . . . . ? C21 Sm1 C18 C23 150.5(6) . . . . ? C1 Sm1 C18 C23 52.1(7) . . . . ? C19 Sm1 C18 C23 -133.3(7) . . . . ? C22 C18 C19 C20 -0.7(7) . . . . ? C23 C18 C19 C20 -169.0(7) . . . . ? Sm1 C18 C19 C20 68.3(5) . . . . ? C22 C18 C19 C27 173.9(7) . . . . ? C23 C18 C19 C27 5.5(12) . . . . ? Sm1 C18 C19 C27 -117.1(7) . . . . ? C22 C18 C19 Sm1 -69.0(4) . . . . ? C23 C18 C19 Sm1 122.7(7) . . . . ? N1A Sm1 C19 C20 82.8(9) . . . . ? N1 Sm1 C19 C20 73.4(5) . . . . ? C3 Sm1 C19 C20 -134.9(4) . . . . ? C4 Sm1 C19 C20 -175.6(4) . . . . ? C5 Sm1 C19 C20 145.7(5) . . . . ? C2 Sm1 C19 C20 -94.2(5) . . . . ? C22 Sm1 C19 C20 -74.4(4) . . . . ? C21 Sm1 C19 C20 -35.8(4) . . . . ? C1 Sm1 C19 C20 -6(4) . . . . ? C18 Sm1 C19 C20 -112.1(6) . . . . ? N1A Sm1 C19 C18 -165.1(9) . . . . ? N1 Sm1 C19 C18 -174.5(5) . . . . ? C3 Sm1 C19 C18 -22.8(5) . . . . ? C4 Sm1 C19 C18 -63.5(5) . . . . ? C5 Sm1 C19 C18 -102.2(6) . . . . ? C2 Sm1 C19 C18 17.9(6) . . . . ? C20 Sm1 C19 C18 112.1(6) . . . . ? C22 Sm1 C19 C18 37.7(4) . . . . ? C21 Sm1 C19 C18 76.3(4) . . . . ? C1 Sm1 C19 C18 107(4) . . . . ? N1A Sm1 C19 C27 -34.3(9) . . . . ? N1 Sm1 C19 C27 -43.7(6) . . . . ? C3 Sm1 C19 C27 108.0(5) . . . . ? C4 Sm1 C19 C27 67.3(6) . . . . ? C5 Sm1 C19 C27 28.6(8) . . . . ? C2 Sm1 C19 C27 148.7(5) . . . . ? C20 Sm1 C19 C27 -117.1(7) . . . . ? C22 Sm1 C19 C27 168.5(6) . . . . ? C21 Sm1 C19 C27 -152.9(6) . . . . ? C1 Sm1 C19 C27 -123(4) . . . . ? C18 Sm1 C19 C27 130.8(7) . . . . ? C18 C19 C20 C21 1.3(8) . . . . ? C27 C19 C20 C21 -174.0(6) . . . . ? Sm1 C19 C20 C21 70.5(5) . . . . ? C18 C19 C20 Sm1 -69.2(4) . . . . ? C27 C19 C20 Sm1 115.5(6) . . . . ? N1A Sm1 C20 C21 147.4(12) . . . . ? N1 Sm1 C20 C21 140.3(5) . . . . ? C3 Sm1 C20 C21 -37.3(6) . . . . ? C4 Sm1 C20 C21 -104.2(8) . . . . ? C5 Sm1 C20 C21 130.9(8) . . . . ? C2 Sm1 C20 C21 13.9(6) . . . . ? C22 Sm1 C20 C21 -37.4(4) . . . . ? C1 Sm1 C20 C21 64.5(6) . . . . ? C19 Sm1 C20 C21 -115.0(6) . . . . ? C18 Sm1 C20 C21 -77.1(4) . . . . ? N1A Sm1 C20 C19 -97.6(12) . . . . ? N1 Sm1 C20 C19 -104.7(5) . . . . ? C3 Sm1 C20 C19 77.7(5) . . . . ? C4 Sm1 C20 C19 10.8(9) . . . . ? C5 Sm1 C20 C19 -114.1(8) . . . . ? C2 Sm1 C20 C19 128.9(4) . . . . ? C22 Sm1 C20 C19 77.6(4) . . . . ? C21 Sm1 C20 C19 115.0(6) . . . . ? C1 Sm1 C20 C19 179.5(4) . . . . ? C18 Sm1 C20 C19 37.8(4) . . . . ? C19 C20 C21 C22 -1.3(8) . . . . ? Sm1 C20 C21 C22 69.4(5) . . . . ? C19 C20 C21 C31 175.0(6) . . . . ? Sm1 C20 C21 C31 -114.3(6) . . . . ? C19 C20 C21 Sm1 -70.7(5) . . . . ? N1A Sm1 C21 C22 -147.4(15) . . . . ? N1 Sm1 C21 C22 -152.4(6) . . . . ? C3 Sm1 C21 C22 46.1(5) . . . . ? C4 Sm1 C21 C22 32.6(6) . . . . ? C5 Sm1 C21 C22 102.6(6) . . . . ? C2 Sm1 C21 C22 77.7(4) . . . . ? C20 Sm1 C21 C22 -111.7(6) . . . . ? C1 Sm1 C21 C22 106.2(4) . . . . ? C19 Sm1 C21 C22 -75.6(4) . . . . ? C18 Sm1 C21 C22 -35.8(4) . . . . ? N1A Sm1 C21 C20 -35.7(16) . . . . ? N1 Sm1 C21 C20 -40.7(6) . . . . ? C3 Sm1 C21 C20 157.7(4) . . . . ? C4 Sm1 C21 C20 144.3(5) . . . . ? C5 Sm1 C21 C20 -145.7(6) . . . . ? C2 Sm1 C21 C20 -170.7(4) . . . . ? C22 Sm1 C21 C20 111.7(6) . . . . ? C1 Sm1 C21 C20 -142.1(4) . . . . ? C19 Sm1 C21 C20 36.1(4) . . . . ? C18 Sm1 C21 C20 75.9(4) . . . . ? N1A Sm1 C21 C31 87.0(16) . . . . ? N1 Sm1 C21 C31 81.9(6) . . . . ? C3 Sm1 C21 C31 -79.6(5) . . . . ? C4 Sm1 C21 C31 -93.0(6) . . . . ? C5 Sm1 C21 C31 -23.0(9) . . . . ? C2 Sm1 C21 C31 -48.0(5) . . . . ? C20 Sm1 C21 C31 122.7(7) . . . . ? C22 Sm1 C21 C31 -125.7(7) . . . . ? C1 Sm1 C21 C31 -19.5(6) . . . . ? C19 Sm1 C21 C31 158.8(6) . . . . ? C18 Sm1 C21 C31 -161.5(6) . . . . ? C20 C21 C22 C18 0.9(8) . . . . ? C31 C21 C22 C18 -175.3(6) . . . . ? Sm1 C21 C22 C18 69.9(5) . . . . ? C20 C21 C22 Sm1 -69.0(5) . . . . ? C31 C21 C22 Sm1 114.8(7) . . . . ? C19 C18 C22 C21 -0.1(8) . . . . ? C23 C18 C22 C21 170.2(6) . . . . ? Sm1 C18 C22 C21 -69.7(5) . . . . ? C19 C18 C22 Sm1 69.6(4) . . . . ? C23 C18 C22 Sm1 -120.0(5) . . . . ? N1A Sm1 C22 C21 44.6(16) . . . . ? N1 Sm1 C22 C21 34.9(6) . . . . ? C3 Sm1 C22 C21 -142.1(4) . . . . ? C4 Sm1 C22 C21 -161.3(4) . . . . ? C5 Sm1 C22 C21 -136.0(4) . . . . ? C2 Sm1 C22 C21 -112.1(4) . . . . ? C20 Sm1 C22 C21 37.8(4) . . . . ? C1 Sm1 C22 C21 -99.0(4) . . . . ? C19 Sm1 C22 C21 77.6(4) . . . . ? C18 Sm1 C22 C21 115.9(6) . . . . ? N1A Sm1 C22 C18 -71.3(16) . . . . ? N1 Sm1 C22 C18 -81.0(6) . . . . ? C3 Sm1 C22 C18 102.0(4) . . . . ? C4 Sm1 C22 C18 82.7(4) . . . . ? C5 Sm1 C22 C18 108.1(5) . . . . ? C2 Sm1 C22 C18 132.0(4) . . . . ? C20 Sm1 C22 C18 -78.1(4) . . . . ? C21 Sm1 C22 C18 -115.9(6) . . . . ? C1 Sm1 C22 C18 145.1(4) . . . . ? C19 Sm1 C22 C18 -38.3(4) . . . . ? C22 C18 C23 C26 152.4(6) . . . . ? C19 C18 C23 C26 -40.5(10) . . . . ? Sm1 C18 C23 C26 62.0(7) . . . . ? C22 C18 C23 C24 -83.9(7) . . . . ? C19 C18 C23 C24 83.2(9) . . . . ? Sm1 C18 C23 C24 -174.3(4) . . . . ? C22 C18 C23 C25 33.0(9) . . . . ? C19 C18 C23 C25 -159.9(7) . . . . ? Sm1 C18 C23 C25 -57.4(7) . . . . ? C20 C19 C27 C30 117.5(7) . . . . ? C18 C19 C27 C30 -56.4(10) . . . . ? Sm1 C19 C27 C30 -153.8(5) . . . . ? C20 C19 C27 C29 -0.2(9) . . . . ? C18 C19 C27 C29 -174.1(7) . . . . ? Sm1 C19 C27 C29 88.5(6) . . . . ? C20 C19 C27 C28 -117.7(7) . . . . ? C18 C19 C27 C28 68.4(10) . . . . ? Sm1 C19 C27 C28 -29.1(8) . . . . ? C22 C21 C31 C32 -121.4(8) . . . . ? C20 C21 C31 C32 63.1(9) . . . . ? Sm1 C21 C31 C32 -28.0(7) . . . . ? C22 C21 C31 C34 1.1(10) . . . . ? C20 C21 C31 C34 -174.4(7) . . . . ? Sm1 C21 C31 C34 94.4(6) . . . . ? C22 C21 C31 C33 119.8(8) . . . . ? C20 C21 C31 C33 -55.7(9) . . . . ? Sm1 C21 C31 C33 -146.9(5) . . . . ? N1A Sm1 N1 C35 4(10) . . . . ? C3 Sm1 N1 C35 -44.6(19) . . . . ? C4 Sm1 N1 C35 -27.3(18) . . . . ? C5 Sm1 N1 C35 -45.6(16) . . . . ? C2 Sm1 N1 C35 -77.4(17) . . . . ? C20 Sm1 N1 C35 137.0(17) . . . . ? C22 Sm1 N1 C35 139.1(14) . . . . ? C21 Sm1 N1 C35 155.2(16) . . . . ? C1 Sm1 N1 C35 -73.2(17) . . . . ? C19 Sm1 N1 C35 109.4(17) . . . . ? C18 Sm1 N1 C35 106.4(16) . . . . ? N1A Sm1 N1 C43 177(13) . . . . ? C3 Sm1 N1 C43 128.8(11) . . . . ? C4 Sm1 N1 C43 146.1(12) . . . . ? C5 Sm1 N1 C43 127.9(13) . . . . ? C2 Sm1 N1 C43 96.0(12) . . . . ? C20 Sm1 N1 C43 -49.6(12) . . . . ? C22 Sm1 N1 C43 -47.5(15) . . . . ? C21 Sm1 N1 C43 -31.3(14) . . . . ? C1 Sm1 N1 C43 100.2(13) . . . . ? C19 Sm1 N1 C43 -77.2(13) . . . . ? C18 Sm1 N1 C43 -80.2(13) . . . . ? C43 N1 C35 C36 0(2) . . . . ? Sm1 N1 C35 C36 172.5(10) . . . . ? N1 C35 C36 C41 -1.1(18) . . . . ? N1 C35 C36 C37 178.3(14) . . . . ? C41 C36 C37 C38 0.3(16) . . . . ? C35 C36 C37 C38 -179.1(10) . . . . ? C36 C37 C38 C39 -0.4(18) . . . . ? C37 C38 C39 C40 1(2) . . . . ? C38 C39 C40 C41 -1(2) . . . . ? C37 C36 C41 C42 -178.4(10) . . . . ? C35 C36 C41 C42 1.1(15) . . . . ? C37 C36 C41 C40 -0.4(15) . . . . ? C35 C36 C41 C40 179.0(9) . . . . ? C39 C40 C41 C36 0.5(17) . . . . ? C39 C40 C41 C42 178.4(12) . . . . ? C36 C41 C42 C43 0.5(17) . . . . ? C40 C41 C42 C43 -177.4(11) . . . . ? C41 C42 C43 N1 -2(2) . . . . ? C35 N1 C43 C42 2(3) . . . . ? Sm1 N1 C43 C42 -172.0(10) . . . . ? N1 Sm1 N1A C35A -5(7) . . . . ? C3 Sm1 N1A C35A 131(4) . . . . ? C4 Sm1 N1A C35A 144(5) . . . . ? C5 Sm1 N1A C35A 124(5) . . . . ? C2 Sm1 N1A C35A 98(5) . . . . ? C20 Sm1 N1A C35A -52(5) . . . . ? C22 Sm1 N1A C35A -57(6) . . . . ? C21 Sm1 N1A C35A -36(5) . . . . ? C1 Sm1 N1A C35A 97(5) . . . . ? C19 Sm1 N1A C35A -80(5) . . . . ? C18 Sm1 N1A C35A -88(5) . . . . ? N1 Sm1 N1A C43A -174(16) . . . . ? C3 Sm1 N1A C43A -38(6) . . . . ? C4 Sm1 N1A C43A -25(5) . . . . ? C5 Sm1 N1A C43A -45(5) . . . . ? C2 Sm1 N1A C43A -71(5) . . . . ? C20 Sm1 N1A C43A 139(5) . . . . ? C22 Sm1 N1A C43A 134(4) . . . . ? C21 Sm1 N1A C43A 155(4) . . . . ? C1 Sm1 N1A C43A -72(5) . . . . ? C19 Sm1 N1A C43A 111(5) . . . . ? C18 Sm1 N1A C43A 103(5) . . . . ? C35A N1A C43A C42A 6(8) . . . . ? Sm1 N1A C43A C42A 175(2) . . . . ? N1A C43A C42A C41A -4(4) . . . . ? C43A C42A C41A C40A -180(2) . . . . ? C43A C42A C41A C36A 0(2) . . . . ? C42A C41A C40A C39A -180(3) . . . . ? C36A C41A C40A C39A 0(4) . . . . ? C41A C40A C39A C38A -1(7) . . . . ? C40A C39A C38A C37A -1(6) . . . . ? C39A C38A C37A C36A 4(5) . . . . ? C38A C37A C36A C35A 177(3) . . . . ? C38A C37A C36A C41A -5(5) . . . . ? C42A C41A C36A C37A -177(3) . . . . ? C40A C41A C36A C37A 3(4) . . . . ? C42A C41A C36A C35A 1(4) . . . . ? C40A C41A C36A C35A -179(3) . . . . ? C43A N1A C35A C36A -4(8) . . . . ? Sm1 N1A C35A C36A -174(3) . . . . ? C37A C36A C35A N1A 179(5) . . . . ? C41A C36A C35A N1A 1(6) . . . . ? N2 Sm2 C44 C45 170.1(4) . . . . ? C46 Sm2 C44 C45 -38.8(4) . . . . ? C65 Sm2 C44 C45 30.8(5) . . . . ? C48 Sm2 C44 C45 -113.0(6) . . . . ? C63 Sm2 C44 C45 111.0(5) . . . . ? C47 Sm2 C44 C45 -77.1(5) . . . . ? C61 Sm2 C44 C45 -10.0(7) . . . . ? C64 Sm2 C44 C45 71.5(5) . . . . ? C62 Sm2 C44 C45 -98(4) . . . . ? N2 Sm2 C44 C48 -76.9(4) . . . . ? C46 Sm2 C44 C48 74.2(4) . . . . ? C65 Sm2 C44 C48 143.7(4) . . . . ? C45 Sm2 C44 C48 113.0(6) . . . . ? C63 Sm2 C44 C48 -136.0(5) . . . . ? C47 Sm2 C44 C48 35.9(4) . . . . ? C61 Sm2 C44 C48 103.0(5) . . . . ? C64 Sm2 C44 C48 -175.5(4) . . . . ? C62 Sm2 C44 C48 15(4) . . . . ? N2 Sm2 C44 C49 39.2(5) . . . . ? C46 Sm2 C44 C49 -169.7(7) . . . . ? C65 Sm2 C44 C49 -100.2(6) . . . . ? C48 Sm2 C44 C49 116.0(7) . . . . ? C45 Sm2 C44 C49 -131.0(8) . . . . ? C63 Sm2 C44 C49 -20.0(8) . . . . ? C47 Sm2 C44 C49 151.9(7) . . . . ? C61 Sm2 C44 C49 -140.9(5) . . . . ? C64 Sm2 C44 C49 -59.4(6) . . . . ? C62 Sm2 C44 C49 131(4) . . . . ? C48 C44 C45 C46 1.4(8) . . . . ? C49 C44 C45 C46 -171.9(7) . . . . ? Sm2 C44 C45 C46 69.6(5) . . . . ? C48 C44 C45 C53 165.7(8) . . . . ? C49 C44 C45 C53 -7.6(14) . . . . ? Sm2 C44 C45 C53 -126.2(9) . . . . ? C48 C44 C45 Sm2 -68.2(5) . . . . ? C49 C44 C45 Sm2 118.5(8) . . . . ? N2 Sm2 C45 C44 -11.3(5) . . . . ? C46 Sm2 C45 C44 110.6(6) . . . . ? C65 Sm2 C45 C44 -157.5(4) . . . . ? C48 Sm2 C45 C44 37.2(4) . . . . ? C63 Sm2 C45 C44 -125.8(5) . . . . ? C47 Sm2 C45 C44 76.2(4) . . . . ? C61 Sm2 C45 C44 174.3(4) . . . . ? C64 Sm2 C45 C44 -128.9(4) . . . . ? C62 Sm2 C45 C44 173.6(4) . . . . ? N2 Sm2 C45 C46 -121.9(4) . . . . ? C65 Sm2 C45 C46 91.9(5) . . . . ? C48 Sm2 C45 C46 -73.4(5) . . . . ? C63 Sm2 C45 C46 123.6(5) . . . . ? C47 Sm2 C45 C46 -34.5(4) . . . . ? C44 Sm2 C45 C46 -110.6(6) . . . . ? C61 Sm2 C45 C46 63.7(5) . . . . ? C64 Sm2 C45 C46 120.5(4) . . . . ? C62 Sm2 C45 C46 63.0(6) . . . . ? N2 Sm2 C45 C53 125.5(6) . . . . ? C46 Sm2 C45 C53 -112.6(8) . . . . ? C65 Sm2 C45 C53 -20.7(6) . . . . ? C48 Sm2 C45 C53 174.0(7) . . . . ? C63 Sm2 C45 C53 11.0(8) . . . . ? C47 Sm2 C45 C53 -147.1(7) . . . . ? C44 Sm2 C45 C53 136.8(8) . . . . ? C61 Sm2 C45 C53 -48.9(7) . . . . ? C64 Sm2 C45 C53 7.9(7) . . . . ? C62 Sm2 C45 C53 -49.6(8) . . . . ? C44 C45 C46 C47 -0.6(8) . . . . ? C53 C45 C46 C47 -168.3(6) . . . . ? Sm2 C45 C46 C47 70.2(5) . . . . ? C44 C45 C46 Sm2 -70.8(5) . . . . ? C53 C45 C46 Sm2 121.5(6) . . . . ? N2 Sm2 C46 C47 -38.9(5) . . . . ? C65 Sm2 C46 C47 145.8(4) . . . . ? C48 Sm2 C46 C47 -38.1(4) . . . . ? C45 Sm2 C46 C47 -116.3(6) . . . . ? C63 Sm2 C46 C47 130.6(5) . . . . ? C44 Sm2 C46 C47 -78.3(5) . . . . ? C61 Sm2 C46 C47 115.7(4) . . . . ? C64 Sm2 C46 C47 163.4(4) . . . . ? C62 Sm2 C46 C47 98.2(5) . . . . ? N2 Sm2 C46 C45 77.4(5) . . . . ? C65 Sm2 C46 C45 -97.9(4) . . . . ? C48 Sm2 C46 C45 78.3(5) . . . . ? C63 Sm2 C46 C45 -113.1(5) . . . . ? C47 Sm2 C46 C45 116.3(6) . . . . ? C44 Sm2 C46 C45 38.0(4) . . . . ? C61 Sm2 C46 C45 -128.0(4) . . . . ? C64 Sm2 C46 C45 -80.3(5) . . . . ? C62 Sm2 C46 C45 -145.5(4) . . . . ? C45 C46 C47 C48 -0.5(8) . . . . ? Sm2 C46 C47 C48 68.8(5) . . . . ? C45 C46 C47 C57 168.3(7) . . . . ? Sm2 C46 C47 C57 -122.5(8) . . . . ? C45 C46 C47 Sm2 -69.2(5) . . . . ? N2 Sm2 C47 C46 150.0(4) . . . . ? C65 Sm2 C47 C46 -43.9(5) . . . . ? C48 Sm2 C47 C46 111.6(6) . . . . ? C45 Sm2 C47 C46 36.1(4) . . . . ? C63 Sm2 C47 C46 -114.1(6) . . . . ? C44 Sm2 C47 C46 75.2(5) . . . . ? C61 Sm2 C47 C46 -75.0(5) . . . . ? C64 Sm2 C47 C46 -33.7(7) . . . . ? C62 Sm2 C47 C46 -106.2(5) . . . . ? N2 Sm2 C47 C48 38.4(4) . . . . ? C46 Sm2 C47 C48 -111.6(6) . . . . ? C65 Sm2 C47 C48 -155.6(4) . . . . ? C45 Sm2 C47 C48 -75.5(4) . . . . ? C63 Sm2 C47 C48 134.3(5) . . . . ? C44 Sm2 C47 C48 -36.4(4) . . . . ? C61 Sm2 C47 C48 173.4(4) . . . . ? C64 Sm2 C47 C48 -145.3(5) . . . . ? C62 Sm2 C47 C48 142.2(4) . . . . ? N2 Sm2 C47 C57 -83.2(6) . . . . ? C46 Sm2 C47 C57 126.7(8) . . . . ? C65 Sm2 C47 C57 82.8(6) . . . . ? C48 Sm2 C47 C57 -121.6(8) . . . . ? C45 Sm2 C47 C57 162.9(7) . . . . ? C63 Sm2 C47 C57 12.6(10) . . . . ? C44 Sm2 C47 C57 -158.0(7) . . . . ? C61 Sm2 C47 C57 51.8(6) . . . . ? C64 Sm2 C47 C57 93.0(7) . . . . ? C62 Sm2 C47 C57 20.6(7) . . . . ? C46 C47 C48 C44 1.4(8) . . . . ? C57 C47 C48 C44 -168.0(6) . . . . ? Sm2 C47 C48 C44 69.9(5) . . . . ? C46 C47 C48 Sm2 -68.6(5) . . . . ? C57 C47 C48 Sm2 122.0(7) . . . . ? C45 C44 C48 C47 -1.8(8) . . . . ? C49 C44 C48 C47 172.5(6) . . . . ? Sm2 C44 C48 C47 -70.1(5) . . . . ? C45 C44 C48 Sm2 68.3(5) . . . . ? C49 C44 C48 Sm2 -117.4(6) . . . . ? N2 Sm2 C48 C47 -143.4(4) . . . . ? C46 Sm2 C48 C47 37.2(4) . . . . ? C65 Sm2 C48 C47 45.5(7) . . . . ? C45 Sm2 C48 C47 77.8(5) . . . . ? C63 Sm2 C48 C47 -127.6(6) . . . . ? C44 Sm2 C48 C47 114.8(6) . . . . ? C61 Sm2 C48 C47 -10.3(6) . . . . ? C64 Sm2 C48 C47 126.5(7) . . . . ? C62 Sm2 C48 C47 -63.8(6) . . . . ? N2 Sm2 C48 C44 101.8(4) . . . . ? C46 Sm2 C48 C44 -77.5(4) . . . . ? C65 Sm2 C48 C44 -69.3(6) . . . . ? C45 Sm2 C48 C44 -37.0(4) . . . . ? C63 Sm2 C48 C44 117.6(6) . . . . ? C47 Sm2 C48 C44 -114.8(6) . . . . ? C61 Sm2 C48 C44 -125.1(4) . . . . ? C64 Sm2 C48 C44 11.7(9) . . . . ? C62 Sm2 C48 C44 -178.5(4) . . . . ? C45 C44 C49 C52 -66.5(10) . . . . ? C48 C44 C49 C52 120.9(7) . . . . ? Sm2 C44 C49 C52 31.5(8) . . . . ? C45 C44 C49 C50 58.7(10) . . . . ? C48 C44 C49 C50 -113.9(7) . . . . ? Sm2 C44 C49 C50 156.7(5) . . . . ? C45 C44 C49 C51 175.5(8) . . . . ? C48 C44 C49 C51 2.9(9) . . . . ? Sm2 C44 C49 C51 -86.5(7) . . . . ? C44 C45 C53 C56 -86.1(11) . . . . ? C46 C45 C53 C56 76.9(9) . . . . ? Sm2 C45 C53 C56 166.5(6) . . . . ? C44 C45 C53 C55 155.4(9) . . . . ? C46 C45 C53 C55 -41.6(10) . . . . ? Sm2 C45 C53 C55 48.0(9) . . . . ? C44 C45 C53 C54 35.8(12) . . . . ? C46 C45 C53 C54 -161.3(7) . . . . ? Sm2 C45 C53 C54 -71.7(8) . . . . ? C46 C47 C57 C58 7.3(11) . . . . ? C48 C47 C57 C58 174.2(7) . . . . ? Sm2 C47 C57 C58 -90.7(7) . . . . ? C46 C47 C57 C60 130.2(8) . . . . ? C48 C47 C57 C60 -62.9(10) . . . . ? Sm2 C47 C57 C60 32.2(9) . . . . ? C46 C47 C57 C59 -111.3(9) . . . . ? C48 C47 C57 C59 55.5(10) . . . . ? Sm2 C47 C57 C59 150.6(6) . . . . ? N2 Sm2 C61 C65 -106.0(4) . . . . ? C46 Sm2 C61 C65 95.7(4) . . . . ? C48 Sm2 C61 C65 129.6(4) . . . . ? C45 Sm2 C61 C65 68.5(5) . . . . ? C63 Sm2 C61 C65 -75.0(4) . . . . ? C47 Sm2 C61 C65 124.0(4) . . . . ? C44 Sm2 C61 C65 74.1(6) . . . . ? C64 Sm2 C61 C65 -35.8(4) . . . . ? C62 Sm2 C61 C65 -112.2(6) . . . . ? N2 Sm2 C61 C62 6.2(5) . . . . ? C46 Sm2 C61 C62 -152.0(4) . . . . ? C65 Sm2 C61 C62 112.2(6) . . . . ? C48 Sm2 C61 C62 -118.2(4) . . . . ? C45 Sm2 C61 C62 -179.3(4) . . . . ? C63 Sm2 C61 C62 37.2(4) . . . . ? C47 Sm2 C61 C62 -123.8(4) . . . . ? C44 Sm2 C61 C62 -173.7(4) . . . . ? C64 Sm2 C61 C62 76.4(4) . . . . ? N2 Sm2 C61 C66 139.1(5) . . . . ? C46 Sm2 C61 C66 -19.2(6) . . . . ? C65 Sm2 C61 C66 -114.9(8) . . . . ? C48 Sm2 C61 C66 14.6(8) . . . . ? C45 Sm2 C61 C66 -46.5(6) . . . . ? C63 Sm2 C61 C66 170.0(7) . . . . ? C47 Sm2 C61 C66 9.1(6) . . . . ? C44 Sm2 C61 C66 -40.8(8) . . . . ? C64 Sm2 C61 C66 -150.7(7) . . . . ? C62 Sm2 C61 C66 132.9(8) . . . . ? C65 C61 C62 C63 1.4(8) . . . . ? C66 C61 C62 C63 170.8(7) . . . . ? Sm2 C61 C62 C63 -67.3(5) . . . . ? C65 C61 C62 C70 -171.9(7) . . . . ? C66 C61 C62 C70 -2.5(14) . . . . ? Sm2 C61 C62 C70 119.5(8) . . . . ? C65 C61 C62 Sm2 68.6(5) . . . . ? C66 C61 C62 Sm2 -122.0(8) . . . . ? N2 Sm2 C62 C63 -61.9(4) . . . . ? C46 Sm2 C62 C63 149.3(4) . . . . ? C65 Sm2 C62 C63 75.2(4) . . . . ? C48 Sm2 C62 C63 -140.1(4) . . . . ? C45 Sm2 C62 C63 113.8(5) . . . . ? C47 Sm2 C62 C63 -173.7(4) . . . . ? C44 Sm2 C62 C63 -154(4) . . . . ? C61 Sm2 C62 C63 112.6(6) . . . . ? C64 Sm2 C62 C63 36.2(4) . . . . ? N2 Sm2 C62 C61 -174.5(4) . . . . ? C46 Sm2 C62 C61 36.7(5) . . . . ? C65 Sm2 C62 C61 -37.4(4) . . . . ? C48 Sm2 C62 C61 107.3(5) . . . . ? C45 Sm2 C62 C61 1.2(7) . . . . ? C63 Sm2 C62 C61 -112.6(6) . . . . ? C47 Sm2 C62 C61 73.6(5) . . . . ? C44 Sm2 C62 C61 94(4) . . . . ? C64 Sm2 C62 C61 -76.4(4) . . . . ? N2 Sm2 C62 C70 53.1(5) . . . . ? C46 Sm2 C62 C70 -95.7(6) . . . . ? C65 Sm2 C62 C70 -169.9(7) . . . . ? C48 Sm2 C62 C70 -25.1(8) . . . . ? C45 Sm2 C62 C70 -131.3(6) . . . . ? C63 Sm2 C62 C70 114.9(7) . . . . ? C47 Sm2 C62 C70 -58.8(6) . . . . ? C44 Sm2 C62 C70 -39(4) . . . . ? C61 Sm2 C62 C70 -132.4(7) . . . . ? C64 Sm2 C62 C70 151.1(7) . . . . ? C61 C62 C63 C64 -2.6(8) . . . . ? C70 C62 C63 C64 171.8(6) . . . . ? Sm2 C62 C63 C64 -70.3(5) . . . . ? C61 C62 C63 Sm2 67.7(5) . . . . ? C70 C62 C63 Sm2 -117.8(6) . . . . ? N2 Sm2 C63 C64 -130.6(4) . . . . ? C46 Sm2 C63 C64 57.6(6) . . . . ? C65 Sm2 C63 C64 37.5(4) . . . . ? C48 Sm2 C63 C64 -146.7(5) . . . . ? C45 Sm2 C63 C64 -5.6(6) . . . . ? C47 Sm2 C63 C64 127.4(6) . . . . ? C44 Sm2 C63 C64 -68.6(6) . . . . ? C61 Sm2 C63 C64 77.2(4) . . . . ? C62 Sm2 C63 C64 114.5(6) . . . . ? N2 Sm2 C63 C62 114.8(4) . . . . ? C46 Sm2 C63 C62 -57.0(7) . . . . ? C65 Sm2 C63 C62 -77.0(5) . . . . ? C48 Sm2 C63 C62 98.7(7) . . . . ? C45 Sm2 C63 C62 -120.1(5) . . . . ? C47 Sm2 C63 C62 12.8(8) . . . . ? C44 Sm2 C63 C62 176.9(5) . . . . ? C61 Sm2 C63 C62 -37.3(4) . . . . ? C64 Sm2 C63 C62 -114.5(6) . . . . ? C62 C63 C64 C65 2.8(8) . . . . ? Sm2 C63 C64 C65 -68.3(5) . . . . ? C62 C63 C64 C74 -174.8(7) . . . . ? Sm2 C63 C64 C74 114.1(7) . . . . ? C62 C63 C64 Sm2 71.1(5) . . . . ? N2 Sm2 C64 C65 159.6(4) . . . . ? C46 Sm2 C64 C65 -37.1(5) . . . . ? C48 Sm2 C64 C65 -111.8(8) . . . . ? C45 Sm2 C64 C65 -71.5(5) . . . . ? C63 Sm2 C64 C65 111.8(6) . . . . ? C47 Sm2 C64 C65 -16.8(7) . . . . ? C44 Sm2 C64 C65 -103.7(5) . . . . ? C61 Sm2 C64 C65 36.1(4) . . . . ? C62 Sm2 C64 C65 75.5(4) . . . . ? N2 Sm2 C64 C63 47.8(4) . . . . ? C46 Sm2 C64 C63 -149.0(4) . . . . ? C65 Sm2 C64 C63 -111.8(6) . . . . ? C48 Sm2 C64 C63 136.4(7) . . . . ? C45 Sm2 C64 C63 176.7(4) . . . . ? C47 Sm2 C64 C63 -128.6(5) . . . . ? C44 Sm2 C64 C63 144.5(4) . . . . ? C61 Sm2 C64 C63 -75.7(4) . . . . ? C62 Sm2 C64 C63 -36.3(4) . . . . ? N2 Sm2 C64 C74 -76.0(5) . . . . ? C46 Sm2 C64 C74 87.2(6) . . . . ? C65 Sm2 C64 C74 124.4(7) . . . . ? C48 Sm2 C64 C74 12.6(11) . . . . ? C45 Sm2 C64 C74 52.9(6) . . . . ? C63 Sm2 C64 C74 -123.8(7) . . . . ? C47 Sm2 C64 C74 107.6(7) . . . . ? C44 Sm2 C64 C74 20.7(7) . . . . ? C61 Sm2 C64 C74 160.5(6) . . . . ? C62 Sm2 C64 C74 -160.1(7) . . . . ? C63 C64 C65 C61 -1.9(8) . . . . ? C74 C64 C65 C61 175.7(7) . . . . ? Sm2 C64 C65 C61 -70.7(5) . . . . ? C63 C64 C65 Sm2 68.8(5) . . . . ? C74 C64 C65 Sm2 -113.6(7) . . . . ? C62 C61 C65 C64 0.3(8) . . . . ? C66 C61 C65 C64 -170.8(6) . . . . ? Sm2 C61 C65 C64 70.8(5) . . . . ? C62 C61 C65 Sm2 -70.5(5) . . . . ? C66 C61 C65 Sm2 118.4(6) . . . . ? N2 Sm2 C65 C64 -24.1(5) . . . . ? C46 Sm2 C65 C64 151.7(4) . . . . ? C48 Sm2 C65 C64 145.5(5) . . . . ? C45 Sm2 C65 C64 120.9(4) . . . . ? C63 Sm2 C65 C64 -37.7(4) . . . . ? C47 Sm2 C65 C64 171.7(4) . . . . ? C44 Sm2 C65 C64 105.8(4) . . . . ? C61 Sm2 C65 C64 -115.0(6) . . . . ? C62 Sm2 C65 C64 -77.5(4) . . . . ? N2 Sm2 C65 C61 90.9(4) . . . . ? C46 Sm2 C65 C61 -93.3(4) . . . . ? C48 Sm2 C65 C61 -99.5(6) . . . . ? C45 Sm2 C65 C61 -124.1(4) . . . . ? C63 Sm2 C65 C61 77.3(4) . . . . ? C47 Sm2 C65 C61 -73.3(5) . . . . ? C44 Sm2 C65 C61 -139.2(4) . . . . ? C64 Sm2 C65 C61 115.0(6) . . . . ? C62 Sm2 C65 C61 37.5(4) . . . . ? C65 C61 C66 C69 84.4(9) . . . . ? C62 C61 C66 C69 -83.9(11) . . . . ? Sm2 C61 C66 C69 173.4(6) . . . . ? C65 C61 C66 C68 -153.0(7) . . . . ? C62 C61 C66 C68 38.6(12) . . . . ? Sm2 C61 C66 C68 -64.0(8) . . . . ? C65 C61 C66 C67 -33.5(10) . . . . ? C62 C61 C66 C67 158.1(8) . . . . ? Sm2 C61 C66 C67 55.5(9) . . . . ? C63 C62 C70 C73 -118.2(8) . . . . ? C61 C62 C70 C73 54.4(11) . . . . ? Sm2 C62 C70 C73 153.5(5) . . . . ? C63 C62 C70 C72 -0.1(9) . . . . ? C61 C62 C70 C72 172.5(8) . . . . ? Sm2 C62 C70 C72 -88.4(7) . . . . ? C63 C62 C70 C71 117.0(7) . . . . ? C61 C62 C70 C71 -70.4(10) . . . . ? Sm2 C62 C70 C71 28.7(8) . . . . ? C65 C64 C74 C77 -33.4(13) . . . . ? C63 C64 C74 C77 143.7(11) . . . . ? Sm2 C64 C74 C77 -124.6(10) . . . . ? C65 C64 C74 C76 -156.3(9) . . . . ? C63 C64 C74 C76 20.8(12) . . . . ? Sm2 C64 C74 C76 112.5(8) . . . . ? C65 C64 C74 C75 88.5(11) . . . . ? C63 C64 C74 C75 -94.4(10) . . . . ? Sm2 C64 C74 C75 -2.7(10) . . . . ? C46 Sm2 N2 C86 -135.9(6) . . . . ? C65 Sm2 N2 C86 38.9(7) . . . . ? C48 Sm2 N2 C86 -136.5(6) . . . . ? C45 Sm2 N2 C86 -102.7(6) . . . . ? C63 Sm2 N2 C86 49.1(6) . . . . ? C47 Sm2 N2 C86 -153.8(6) . . . . ? C44 Sm2 N2 C86 -108.1(6) . . . . ? C61 Sm2 N2 C86 71.9(6) . . . . ? C64 Sm2 N2 C86 27.6(6) . . . . ? C62 Sm2 N2 C86 74.9(6) . . . . ? C46 Sm2 N2 C78 54.0(6) . . . . ? C65 Sm2 N2 C78 -131.2(5) . . . . ? C48 Sm2 N2 C78 53.4(5) . . . . ? C45 Sm2 N2 C78 87.2(5) . . . . ? C63 Sm2 N2 C78 -121.1(5) . . . . ? C47 Sm2 N2 C78 36.0(5) . . . . ? C44 Sm2 N2 C78 81.7(5) . . . . ? C61 Sm2 N2 C78 -98.2(5) . . . . ? C64 Sm2 N2 C78 -142.5(5) . . . . ? C62 Sm2 N2 C78 -95.2(5) . . . . ? C86 N2 C78 C79 -1.5(11) . . . . ? Sm2 N2 C78 C79 169.7(6) . . . . ? N2 C78 C79 C80 0.3(12) . . . . ? C78 C79 C80 C81 -178.8(7) . . . . ? C78 C79 C80 C85 2.1(11) . . . . ? C79 C80 C81 C82 -178.0(8) . . . . ? C85 C80 C81 C82 1.1(11) . . . . ? C80 C81 C82 C83 -0.8(12) . . . . ? C81 C82 C83 C84 0.0(13) . . . . ? C82 C83 C84 C85 0.4(12) . . . . ? C83 C84 C85 C86 -178.3(7) . . . . ? C83 C84 C85 C80 -0.1(11) . . . . ? C79 C80 C85 C86 -3.1(10) . . . . ? C81 C80 C85 C86 177.7(7) . . . . ? C79 C80 C85 C84 178.5(7) . . . . ? C81 C80 C85 C84 -0.6(10) . . . . ? C78 N2 C86 C85 0.3(11) . . . . ? Sm2 N2 C86 C85 -169.8(5) . . . . ? C84 C85 C86 N2 -179.7(7) . . . . ? C80 C85 C86 N2 2.0(11) . . . . ? _diffrn_measured_fraction_theta_max 0.981 _diffrn_reflns_theta_full 26.37 _diffrn_measured_fraction_theta_full 0.981 _refine_diff_density_max 1.260 _refine_diff_density_min -0.986 _refine_diff_density_rms 0.119 _database_code_depnum_ccdc_archive 'CCDC 961771' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_compound7 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C43 H65 N Sm' _chemical_formula_sum 'C43 H65 N Sm' _chemical_formula_weight 746.31 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P21/c ' _symmetry_space_group_name_Hall '-P 2ybc' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 18.313(1) _cell_length_b 13.041(1) _cell_length_c 17.303(1) _cell_angle_alpha 90.00 _cell_angle_beta 105.021(1) _cell_angle_gamma 90.00 _cell_volume 3991.1(4) _cell_formula_units_Z 4 _cell_measurement_temperature 150.0(1) _cell_measurement_reflns_used 8363 _cell_measurement_theta_min 0.998 _cell_measurement_theta_max 30.034 _exptl_crystal_description block _exptl_crystal_colour 'dark brown' _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.242 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1568 _exptl_absorpt_coefficient_mu 1.499 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6620 _exptl_absorpt_correction_T_max 0.7537 _exptl_absorpt_process_details 'DENZO/SCALEPACK (Otwinowski & Minor, 1996)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 150.0(1) _diffrn_radiation_wavelength 0.71069 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type KappaCCD _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 25000 _diffrn_reflns_av_R_equivalents 0.0427 _diffrn_reflns_av_sigmaI/netI 0.0654 _diffrn_reflns_limit_h_min -25 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 2.44 _diffrn_reflns_theta_max 30.09 _reflns_number_total 11599 _reflns_number_gt 9315 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'COLLECT (Hooft, R.W.W., 1998)' _computing_cell_refinement 'DENZO (Otwinowski & Minor, 1997) & COLLECT' _computing_data_reduction 'DENZO & COLLECT' _computing_structure_solution 'SIR97 (Altomare et al., 1999)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'PLATON (Spek, 2009)' _computing_publication_material 'PLATON (Spek, 2009)' _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^)+(0.0229P)^2^+8.8807P] 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 11599 _refine_ls_number_parameters 437 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0714 _refine_ls_R_factor_gt 0.0525 _refine_ls_wR_factor_ref 0.1116 _refine_ls_wR_factor_gt 0.1022 _refine_ls_goodness_of_fit_ref 1.071 _refine_ls_restrained_S_all 1.071 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Sm1 Sm 0.245728(10) -0.514955(13) 0.213622(11) 0.02364(6) Uani 1 1 d . . . N1 N 0.33675(19) -0.5590(3) 0.36341(19) 0.0321(7) Uani 1 1 d . . . C1 C 0.1711(2) -0.3185(3) 0.1773(2) 0.0249(7) Uani 1 1 d . . . C2 C 0.2105(2) -0.3127(3) 0.2606(2) 0.0266(7) Uani 1 1 d . . . C3 C 0.1746(2) -0.3831(3) 0.3014(2) 0.0326(9) Uani 1 1 d . . . H3 H 0.1901 -0.3966 0.3572 0.039 Uiso 1 1 calc R . . C4 C 0.1129(2) -0.4298(3) 0.2477(3) 0.0351(9) Uani 1 1 d . A . C5 C 0.1124(2) -0.3923(3) 0.1723(2) 0.0302(8) Uani 1 1 d . . . H5 H 0.0777 -0.4130 0.1239 0.036 Uiso 1 1 calc R . . C6 C 0.2719(2) -0.2401(3) 0.3083(2) 0.0319(8) Uani 1 1 d . . . C7 C 0.3462(3) -0.2437(4) 0.2827(3) 0.0471(11) Uani 1 1 d . . . H7A H 0.3684 -0.3124 0.2927 0.071 Uiso 1 1 calc R . . H7B H 0.3817 -0.1932 0.3134 0.071 Uiso 1 1 calc R . . H7C H 0.3360 -0.2279 0.2255 0.071 Uiso 1 1 calc R . . C8 C 0.2935(3) -0.2674(4) 0.3975(3) 0.0473(12) Uani 1 1 d . . . H8A H 0.2497 -0.2576 0.4193 0.071 Uiso 1 1 calc R . . H8B H 0.3349 -0.2228 0.4260 0.071 Uiso 1 1 calc R . . H8C H 0.3099 -0.3391 0.4043 0.071 Uiso 1 1 calc R . . C9 C 0.2403(3) -0.1303(3) 0.3035(3) 0.0403(10) Uani 1 1 d . . . H9A H 0.2230 -0.1093 0.2473 0.061 Uiso 1 1 calc R . . H9B H 0.2799 -0.0834 0.3321 0.061 Uiso 1 1 calc R . . H9C H 0.1976 -0.1281 0.3279 0.061 Uiso 1 1 calc R . . C10 C 0.1656(2) -0.2489(3) 0.1039(2) 0.0291(8) Uani 1 1 d . . . C11 C 0.1015(3) -0.1713(3) 0.1015(3) 0.0404(10) Uani 1 1 d . . . H11A H 0.0927 -0.1304 0.0524 0.061 Uiso 1 1 calc R . . H11B H 0.1159 -0.1259 0.1481 0.061 Uiso 1 1 calc R . . H11C H 0.0552 -0.2083 0.1024 0.061 Uiso 1 1 calc R . . C12 C 0.1432(2) -0.3122(3) 0.0256(2) 0.0348(9) Uani 1 1 d . . . H12A H 0.0957 -0.3485 0.0226 0.052 Uiso 1 1 calc R . . H12B H 0.1831 -0.3620 0.0249 0.052 Uiso 1 1 calc R . . H12C H 0.1366 -0.2661 -0.0205 0.052 Uiso 1 1 calc R . . C13 C 0.2360(2) -0.1882(3) 0.0994(2) 0.0326(9) Uani 1 1 d . . . H13A H 0.2237 -0.1440 0.0520 0.049 Uiso 1 1 calc R . . H13B H 0.2763 -0.2359 0.0958 0.049 Uiso 1 1 calc R . . H13C H 0.2529 -0.1459 0.1475 0.049 Uiso 1 1 calc R . . C14 C 0.0525(3) -0.4954(3) 0.2699(4) 0.0526(14) Uani 1 1 d . . . C15 C 0.0711(15) -0.6008(19) 0.2661(10) 0.059(3) Uani 0.50 1 d P A 1 H15A H 0.0374 -0.6424 0.2891 0.089 Uiso 0.50 1 calc PR A 1 H15B H 0.1236 -0.6121 0.2965 0.089 Uiso 0.50 1 calc PR A 1 H15C H 0.0651 -0.6206 0.2102 0.089 Uiso 0.50 1 calc PR A 1 C16 C -0.0215(6) -0.4594(13) 0.2333(10) 0.085(4) Uani 0.50 1 d P A 1 H16A H -0.0315 -0.4654 0.1750 0.127 Uiso 0.50 1 calc PR A 1 H16B H -0.0258 -0.3874 0.2477 0.127 Uiso 0.50 1 calc PR A 1 H16C H -0.0585 -0.5005 0.2518 0.127 Uiso 0.50 1 calc PR A 1 C17 C 0.0637(7) -0.4782(8) 0.3705(8) 0.066(3) Uani 0.50 1 d P A 1 H17A H 0.0585 -0.4052 0.3815 0.099 Uiso 0.50 1 calc PR A 1 H17B H 0.1141 -0.5019 0.3998 0.099 Uiso 0.50 1 calc PR A 1 H17C H 0.0251 -0.5175 0.3876 0.099 Uiso 0.50 1 calc PR A 1 C15A C 0.0774(15) -0.605(2) 0.2981(10) 0.059(3) Uani 0.50 1 d P A 2 H15D H 0.0327 -0.6480 0.2932 0.089 Uiso 0.50 1 calc PR A 2 H15E H 0.1069 -0.6030 0.3541 0.089 Uiso 0.50 1 calc PR A 2 H15F H 0.1086 -0.6331 0.2649 0.089 Uiso 0.50 1 calc PR A 2 C16A C -0.0158(6) -0.5265(12) 0.1817(9) 0.085(4) Uani 0.50 1 d P A 2 H16D H -0.0516 -0.5760 0.1937 0.127 Uiso 0.50 1 calc PR A 2 H16E H 0.0090 -0.5565 0.1431 0.127 Uiso 0.50 1 calc PR A 2 H16F H -0.0430 -0.4642 0.1588 0.127 Uiso 0.50 1 calc PR A 2 C17A C 0.0109(8) -0.4365(9) 0.3134(9) 0.066(3) Uani 0.50 1 d P A 2 H17D H -0.0036 -0.3708 0.2863 0.099 Uiso 0.50 1 calc PR A 2 H17E H 0.0423 -0.4240 0.3677 0.099 Uiso 0.50 1 calc PR A 2 H17F H -0.0347 -0.4742 0.3162 0.099 Uiso 0.50 1 calc PR A 2 C18 C 0.2745(2) -0.7196(3) 0.1610(2) 0.0266(7) Uani 1 1 d . . . C19 C 0.2172(2) -0.6766(3) 0.0965(2) 0.0288(8) Uani 1 1 d . . . C20 C 0.2518(2) -0.5957(3) 0.0636(2) 0.0282(8) Uani 1 1 d . . . H20 H 0.2265 -0.5532 0.0203 0.034 Uiso 1 1 calc R . . C21 C 0.3286(2) -0.5877(3) 0.1042(2) 0.0256(7) Uani 1 1 d . . . C22 C 0.3420(2) -0.6622(3) 0.1653(2) 0.0252(7) Uani 1 1 d . . . H22 H 0.3890 -0.6727 0.2036 0.030 Uiso 1 1 calc R . . C23 C 0.2779(3) -0.8159(3) 0.2136(3) 0.0359(9) Uani 1 1 d . . . C24 C 0.2649(3) -0.9120(3) 0.1609(3) 0.0518(13) Uani 1 1 d . . . H24A H 0.3023 -0.9144 0.1295 0.078 Uiso 1 1 calc R . . H24B H 0.2139 -0.9099 0.1247 0.078 Uiso 1 1 calc R . . H24C H 0.2700 -0.9731 0.1949 0.078 Uiso 1 1 calc R . . C25 C 0.3565(3) -0.8278(3) 0.2718(3) 0.0475(12) Uani 1 1 d . . . H25A H 0.3678 -0.7676 0.3067 0.071 Uiso 1 1 calc R . . H25B H 0.3946 -0.8341 0.2414 0.071 Uiso 1 1 calc R . . H25C H 0.3574 -0.8895 0.3044 0.071 Uiso 1 1 calc R . . C26 C 0.2211(3) -0.8135(4) 0.2662(3) 0.0521(13) Uani 1 1 d . . . H26A H 0.2251 -0.8774 0.2968 0.078 Uiso 1 1 calc R . . H26B H 0.1696 -0.8064 0.2319 0.078 Uiso 1 1 calc R . . H26C H 0.2327 -0.7553 0.3031 0.078 Uiso 1 1 calc R . . C27 C 0.1361(2) -0.7088(4) 0.0496(3) 0.0416(10) Uani 1 1 d . . . C28 C 0.0900(3) -0.7707(4) 0.0949(3) 0.0600(15) Uani 1 1 d . . . H28A H 0.0854 -0.7319 0.1419 0.090 Uiso 1 1 calc R . . H28B H 0.1155 -0.8360 0.1121 0.090 Uiso 1 1 calc R . . H28C H 0.0396 -0.7839 0.0599 0.090 Uiso 1 1 calc R . . C29 C 0.0883(3) -0.6128(5) 0.0183(4) 0.0678(17) Uani 1 1 d . . . H29A H 0.0368 -0.6337 -0.0096 0.102 Uiso 1 1 calc R . . H29B H 0.1111 -0.5756 -0.0188 0.102 Uiso 1 1 calc R . . H29C H 0.0867 -0.5682 0.0634 0.102 Uiso 1 1 calc R . . C30 C 0.1413(3) -0.7720(5) -0.0236(3) 0.0679(17) Uani 1 1 d . . . H30A H 0.1680 -0.8363 -0.0058 0.102 Uiso 1 1 calc R . . H30B H 0.1689 -0.7329 -0.0553 0.102 Uiso 1 1 calc R . . H30C H 0.0902 -0.7872 -0.0565 0.102 Uiso 1 1 calc R . . C31 C 0.3861(2) -0.5164(3) 0.0824(2) 0.0312(8) Uani 1 1 d . . . C32 C 0.3747(3) -0.4066(3) 0.1088(3) 0.0501(12) Uani 1 1 d . . . H32A H 0.3820 -0.4050 0.1669 0.075 Uiso 1 1 calc R . . H32B H 0.3234 -0.3837 0.0822 0.075 Uiso 1 1 calc R . . H32C H 0.4115 -0.3611 0.0941 0.075 Uiso 1 1 calc R . . C33 C 0.3758(3) -0.5174(4) -0.0078(3) 0.0490(12) Uani 1 1 d . . . H33A H 0.4120 -0.4700 -0.0216 0.074 Uiso 1 1 calc R . . H33B H 0.3242 -0.4959 -0.0347 0.074 Uiso 1 1 calc R . . H33C H 0.3847 -0.5868 -0.0250 0.074 Uiso 1 1 calc R . . C34 C 0.4670(2) -0.5494(3) 0.1228(3) 0.0401(10) Uani 1 1 d . . . H34A H 0.4741 -0.5514 0.1809 0.060 Uiso 1 1 calc R . . H34B H 0.5025 -0.5004 0.1098 0.060 Uiso 1 1 calc R . . H34C H 0.4762 -0.6177 0.1037 0.060 Uiso 1 1 calc R . . C35 C 0.2990(2) -0.6025(3) 0.4100(2) 0.0366(9) Uani 1 1 d . . . H35 H 0.2457 -0.5933 0.3963 0.044 Uiso 1 1 calc R . . C36 C 0.3310(3) -0.6609(3) 0.4776(3) 0.0404(10) Uani 1 1 d . . . H36 H 0.3001 -0.6912 0.5078 0.048 Uiso 1 1 calc R . . C37 C 0.4073(3) -0.6737(3) 0.4995(3) 0.0397(10) Uani 1 1 d . . . H37 H 0.4306 -0.7134 0.5453 0.048 Uiso 1 1 calc R . . C38 C 0.4518(2) -0.6267(3) 0.4528(2) 0.0324(8) Uani 1 1 d . . . C39 C 0.5311(3) -0.6361(4) 0.4724(3) 0.0469(11) Uani 1 1 d . . . H39 H 0.5565 -0.6740 0.5185 0.056 Uiso 1 1 calc R . . C40 C 0.5714(3) -0.5914(4) 0.4260(3) 0.0514(12) Uani 1 1 d . . . H40 H 0.6249 -0.5984 0.4393 0.062 Uiso 1 1 calc R . . C41 C 0.5342(3) -0.5349(4) 0.3584(3) 0.0467(11) Uani 1 1 d . . . H41 H 0.5627 -0.5040 0.3259 0.056 Uiso 1 1 calc R . . C42 C 0.4574(2) -0.5237(3) 0.3388(3) 0.0378(9) Uani 1 1 d . . . H42 H 0.4331 -0.4845 0.2931 0.045 Uiso 1 1 calc R . . C43 C 0.4139(2) -0.5697(3) 0.3854(2) 0.0294(8) Uani 1 1 d . . . 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 0.02129(9) 0.02397(9) 0.02485(9) 0.00118(7) 0.00452(6) 0.00264(7) N1 0.0294(17) 0.0350(18) 0.0300(17) 0.0000(14) 0.0042(14) 0.0048(14) C1 0.0205(17) 0.0255(17) 0.0293(18) 0.0036(14) 0.0076(14) 0.0032(13) C2 0.0283(19) 0.0260(18) 0.0262(18) 0.0037(14) 0.0084(15) 0.0087(14) C3 0.033(2) 0.036(2) 0.035(2) 0.0087(17) 0.0196(17) 0.0128(16) C4 0.0227(19) 0.038(2) 0.050(3) 0.0137(18) 0.0204(18) 0.0048(15) C5 0.0191(17) 0.0301(19) 0.041(2) 0.0035(16) 0.0072(16) 0.0028(14) C6 0.035(2) 0.034(2) 0.0250(18) -0.0046(15) 0.0052(16) 0.0055(16) C7 0.031(2) 0.060(3) 0.047(3) -0.019(2) 0.005(2) -0.002(2) C8 0.059(3) 0.044(3) 0.030(2) -0.0036(19) -0.002(2) 0.012(2) C9 0.052(3) 0.031(2) 0.036(2) -0.0053(17) 0.008(2) 0.0021(18) C10 0.031(2) 0.0264(18) 0.032(2) 0.0035(15) 0.0125(16) 0.0051(15) C11 0.044(3) 0.038(2) 0.038(2) 0.0111(18) 0.009(2) 0.0171(19) C12 0.035(2) 0.037(2) 0.031(2) 0.0035(17) 0.0058(17) 0.0006(17) C13 0.045(2) 0.0264(18) 0.030(2) 0.0002(15) 0.0149(18) -0.0020(16) C14 0.042(3) 0.042(3) 0.088(4) 0.020(2) 0.042(3) 0.002(2) C15 0.071(6) 0.050(4) 0.064(10) 0.029(9) 0.028(11) -0.012(4) C16 0.025(3) 0.126(11) 0.098(9) 0.058(7) 0.007(5) -0.017(5) C17 0.073(6) 0.053(5) 0.094(8) -0.015(4) 0.064(6) -0.013(4) C15A 0.071(6) 0.050(4) 0.064(10) 0.029(9) 0.028(11) -0.012(4) C16A 0.025(3) 0.126(11) 0.098(9) 0.058(7) 0.007(5) -0.017(5) C17A 0.073(6) 0.053(5) 0.094(8) -0.015(4) 0.064(6) -0.013(4) C18 0.0265(18) 0.0228(17) 0.0321(19) -0.0008(14) 0.0108(15) -0.0018(14) C19 0.0266(19) 0.0315(19) 0.0277(19) -0.0061(15) 0.0060(15) -0.0046(15) C20 0.0251(18) 0.0327(19) 0.0257(18) -0.0009(15) 0.0046(15) 0.0049(15) C21 0.0271(19) 0.0270(17) 0.0243(17) -0.0007(14) 0.0096(14) -0.0007(14) C22 0.0240(18) 0.0243(17) 0.0277(18) -0.0008(14) 0.0073(14) 0.0043(13) C23 0.053(3) 0.0224(18) 0.037(2) 0.0013(16) 0.021(2) -0.0041(17) C24 0.089(4) 0.023(2) 0.054(3) -0.0057(19) 0.037(3) -0.009(2) C25 0.065(3) 0.033(2) 0.046(3) 0.0151(19) 0.016(2) 0.010(2) C26 0.075(4) 0.040(2) 0.054(3) 0.002(2) 0.039(3) -0.007(2) C27 0.030(2) 0.051(3) 0.044(2) -0.022(2) 0.0087(19) -0.0146(18) C28 0.034(3) 0.080(4) 0.070(4) -0.024(3) 0.021(3) -0.020(2) C29 0.033(3) 0.082(4) 0.072(4) -0.013(3) -0.017(3) 0.000(3) C30 0.038(3) 0.109(5) 0.056(3) -0.045(3) 0.010(2) -0.017(3) C31 0.0301(19) 0.0326(19) 0.033(2) 0.0061(16) 0.0129(16) -0.0001(15) C32 0.050(3) 0.035(2) 0.072(4) 0.004(2) 0.028(3) -0.003(2) C33 0.055(3) 0.063(3) 0.034(2) 0.008(2) 0.021(2) -0.010(2) C34 0.035(2) 0.046(2) 0.043(2) -0.001(2) 0.0174(19) -0.0079(19) C35 0.030(2) 0.045(2) 0.035(2) -0.0066(18) 0.0093(17) -0.0010(17) C36 0.045(3) 0.045(2) 0.033(2) -0.0010(18) 0.013(2) -0.007(2) C37 0.051(3) 0.033(2) 0.030(2) 0.0050(17) 0.0016(19) 0.0006(19) C38 0.033(2) 0.0269(19) 0.032(2) -0.0044(15) -0.0013(17) 0.0029(15) C39 0.035(2) 0.047(3) 0.047(3) -0.005(2) -0.010(2) 0.0080(19) C40 0.030(2) 0.066(3) 0.055(3) -0.016(3) 0.005(2) 0.004(2) C41 0.036(2) 0.061(3) 0.045(3) -0.010(2) 0.014(2) -0.014(2) C42 0.034(2) 0.046(2) 0.031(2) 0.0002(18) 0.0061(17) -0.0013(18) C43 0.031(2) 0.0278(19) 0.0256(18) -0.0032(14) 0.0012(15) 0.0042(15) _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 N1 2.754(3) . ? Sm1 C3 2.826(4) . ? Sm1 C20 2.830(4) . ? Sm1 C5 2.850(4) . ? Sm1 C4 2.871(4) . ? Sm1 C22 2.874(3) . ? Sm1 C21 2.876(3) . ? Sm1 C19 2.876(4) . ? Sm1 C2 2.882(3) . ? Sm1 C1 2.896(3) . ? Sm1 C18 2.912(3) . ? N1 C35 1.319(5) . ? N1 C43 1.373(5) . ? C1 C5 1.428(5) . ? C1 C2 1.437(5) . ? C1 C10 1.543(5) . ? C2 C3 1.419(5) . ? C2 C6 1.536(6) . ? C3 C4 1.402(6) . ? C3 H3 0.9500 . ? C4 C5 1.391(5) . ? C4 C14 1.524(5) . ? C5 H5 0.9500 . ? C6 C8 1.532(6) . ? C6 C7 1.538(6) . ? C6 C9 1.539(5) . ? C7 H7A 0.9800 . ? C7 H7B 0.9800 . ? C7 H7C 0.9800 . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C10 C13 1.530(5) . ? C10 C11 1.542(5) . ? C10 C12 1.549(5) . ? C11 H11A 0.9800 . ? C11 H11B 0.9800 . ? C11 H11C 0.9800 . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? C13 H13A 0.9800 . ? C13 H13B 0.9800 . ? C13 H13C 0.9800 . ? C14 C16 1.420(13) . ? C14 C15 1.42(3) . ? C14 C17A 1.428(10) . ? C14 C15A 1.54(2) . ? C14 C17 1.713(14) . ? C14 C16A 1.752(15) . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 0.9800 . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C15A H15D 0.9800 . ? C15A H15E 0.9800 . ? C15A H15F 0.9800 . ? C16A H16D 0.9800 . ? C16A H16E 0.9800 . ? C16A H16F 0.9800 . ? C17A H17D 0.9800 . ? C17A H17E 0.9800 . ? C17A H17F 0.9800 . ? C18 C22 1.431(5) . ? C18 C19 1.433(5) . ? C18 C23 1.543(5) . ? C19 C20 1.424(5) . ? C19 C27 1.555(5) . ? C20 C21 1.404(5) . ? C20 H20 0.9500 . ? C21 C22 1.408(5) . ? C21 C31 1.525(5) . ? C22 H22 0.9500 . ? C23 C24 1.532(6) . ? C23 C25 1.536(7) . ? C23 C26 1.549(6) . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C24 H24C 0.9800 . ? C25 H25A 0.9800 . ? C25 H25B 0.9800 . ? C25 H25C 0.9800 . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? C27 C28 1.522(7) . ? C27 C30 1.535(6) . ? C27 C29 1.543(7) . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? C29 H29A 0.9800 . ? C29 H29B 0.9800 . ? C29 H29C 0.9800 . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C30 H30C 0.9800 . ? C31 C33 1.521(6) . ? C31 C34 1.527(6) . ? C31 C32 1.532(6) . ? C32 H32A 0.9800 . ? C32 H32B 0.9800 . ? C32 H32C 0.9800 . ? C33 H33A 0.9800 . ? C33 H33B 0.9800 . ? C33 H33C 0.9800 . ? C34 H34A 0.9800 . ? C34 H34B 0.9800 . ? C34 H34C 0.9800 . ? C35 C36 1.391(6) . ? C35 H35 0.9500 . ? C36 C37 1.360(6) . ? C36 H36 0.9500 . ? C37 C38 1.427(6) . ? C37 H37 0.9500 . ? C38 C43 1.404(5) . ? C38 C39 1.409(6) . ? C39 C40 1.356(7) . ? C39 H39 0.9500 . ? C40 C41 1.401(7) . ? C40 H40 0.9500 . ? C41 C42 1.367(6) . ? C41 H41 0.9500 . ? C42 C43 1.407(6) . ? C42 H42 0.9500 . ? 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 N1 Sm1 C3 82.66(11) . . ? N1 Sm1 C20 128.88(10) . . ? C3 Sm1 C20 148.46(11) . . ? N1 Sm1 C5 128.55(11) . . ? C3 Sm1 C5 46.30(12) . . ? C20 Sm1 C5 102.31(11) . . ? N1 Sm1 C4 103.05(11) . . ? C3 Sm1 C4 28.48(12) . . ? C20 Sm1 C4 124.68(12) . . ? C5 Sm1 C4 28.14(11) . . ? N1 Sm1 C22 82.38(10) . . ? C3 Sm1 C22 165.03(11) . . ? C20 Sm1 C22 46.50(11) . . ? C5 Sm1 C22 148.43(11) . . ? C4 Sm1 C22 159.18(11) . . ? N1 Sm1 C21 104.87(10) . . ? C3 Sm1 C21 161.72(10) . . ? C20 Sm1 C21 28.48(10) . . ? C5 Sm1 C21 125.70(11) . . ? C4 Sm1 C21 151.92(12) . . ? C22 Sm1 C21 28.35(10) . . ? N1 Sm1 C19 117.72(10) . . ? C3 Sm1 C19 143.09(12) . . ? C20 Sm1 C19 28.88(10) . . ? C5 Sm1 C19 104.31(11) . . ? C4 Sm1 C19 114.79(12) . . ? C22 Sm1 C19 47.04(11) . . ? C21 Sm1 C19 47.57(10) . . ? N1 Sm1 C2 92.89(10) . . ? C3 Sm1 C2 28.77(10) . . ? C20 Sm1 C2 131.60(10) . . ? C5 Sm1 C2 46.95(11) . . ? C4 Sm1 C2 47.51(11) . . ? C22 Sm1 C2 153.19(10) . . ? C21 Sm1 C2 133.01(10) . . ? C19 Sm1 C2 148.91(11) . . ? N1 Sm1 C1 121.68(10) . . ? C3 Sm1 C1 47.20(11) . . ? C20 Sm1 C1 104.99(11) . . ? C5 Sm1 C1 28.77(10) . . ? C4 Sm1 C1 47.52(10) . . ? C22 Sm1 C1 144.95(10) . . ? C21 Sm1 C1 116.67(10) . . ? C19 Sm1 C1 120.42(11) . . ? C2 Sm1 C1 28.80(10) . . ? N1 Sm1 C18 89.35(10) . . ? C3 Sm1 C18 150.67(10) . . ? C20 Sm1 C18 47.08(11) . . ? C5 Sm1 C18 130.44(11) . . ? C4 Sm1 C18 130.59(11) . . ? C22 Sm1 C18 28.63(10) . . ? C21 Sm1 C18 47.38(10) . . ? C19 Sm1 C18 28.67(11) . . ? C2 Sm1 C18 177.39(11) . . ? C1 Sm1 C18 148.97(11) . . ? C35 N1 C43 116.9(3) . . ? C35 N1 Sm1 112.3(3) . . ? C43 N1 Sm1 127.7(2) . . ? C5 C1 C2 105.7(3) . . ? C5 C1 C10 117.3(3) . . ? C2 C1 C10 134.7(3) . . ? C5 C1 Sm1 73.9(2) . . ? C2 C1 Sm1 75.06(19) . . ? C10 C1 Sm1 128.7(2) . . ? C3 C2 C1 106.7(3) . . ? C3 C2 C6 120.0(3) . . ? C1 C2 C6 132.7(3) . . ? C3 C2 Sm1 73.4(2) . . ? C1 C2 Sm1 76.1(2) . . ? C6 C2 Sm1 122.0(2) . . ? C4 C3 C2 110.4(4) . . ? C4 C3 Sm1 77.5(2) . . ? C2 C3 Sm1 77.8(2) . . ? C4 C3 H3 124.8 . . ? C2 C3 H3 124.8 . . ? Sm1 C3 H3 112.0 . . ? C5 C4 C3 106.1(3) . . ? C5 C4 C14 127.2(4) . . ? C3 C4 C14 126.1(4) . . ? C5 C4 Sm1 75.1(2) . . ? C3 C4 Sm1 74.0(2) . . ? C14 C4 Sm1 122.9(3) . . ? C4 C5 C1 111.0(4) . . ? C4 C5 Sm1 76.7(2) . . ? C1 C5 Sm1 77.4(2) . . ? C4 C5 H5 124.5 . . ? C1 C5 H5 124.5 . . ? Sm1 C5 H5 113.3 . . ? C8 C6 C2 111.1(4) . . ? C8 C6 C7 105.4(4) . . ? C2 C6 C7 113.9(3) . . ? C8 C6 C9 105.4(3) . . ? C2 C6 C9 109.4(3) . . ? C7 C6 C9 111.2(4) . . ? C6 C7 H7A 109.5 . . ? C6 C7 H7B 109.5 . . ? H7A C7 H7B 109.5 . . ? C6 C7 H7C 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? C6 C8 H8A 109.5 . . ? C6 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? C6 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C6 C9 H9A 109.5 . . ? C6 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? C6 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C13 C10 C11 107.7(3) . . ? C13 C10 C1 118.0(3) . . ? C11 C10 C1 107.1(3) . . ? C13 C10 C12 105.5(3) . . ? C11 C10 C12 107.4(3) . . ? C1 C10 C12 110.7(3) . . ? C10 C11 H11A 109.5 . . ? C10 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? C10 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? C10 C12 H12A 109.5 . . ? C10 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? C10 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C10 C13 H13A 109.5 . . ? C10 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? C10 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? C16 C14 C15 120.8(13) . . ? C16 C14 C17A 58.5(9) . . ? C15 C14 C17A 135.4(9) . . ? C16 C14 C4 111.9(6) . . ? C15 C14 C4 109.5(10) . . ? C17A C14 C4 110.6(6) . . ? C16 C14 C15A 128.2(12) . . ? C15 C14 C15A 20.4(12) . . ? C17A C14 C15A 119.1(10) . . ? C4 C14 C15A 115.2(10) . . ? C16 C14 C17 105.0(9) . . ? C15 C14 C17 101.9(8) . . ? C17A C14 C17 48.2(7) . . ? C4 C14 C17 106.2(5) . . ? C15A C14 C17 81.5(9) . . ? C16 C14 C16A 45.9(8) . . ? C15 C14 C16A 82.1(11) . . ? C17A C14 C16A 103.0(8) . . ? C4 C14 C16A 108.1(5) . . ? C15A C14 C16A 98.5(11) . . ? C17 C14 C16A 141.8(6) . . ? C14 C15 H15A 109.5 . . ? C14 C15 H15B 109.5 . . ? C14 C15 H15C 109.5 . . ? C14 C16 H16A 109.5 . . ? C14 C16 H16B 109.5 . . ? C14 C16 H16C 109.5 . . ? C14 C17 H17A 109.5 . . ? C14 C17 H17B 109.5 . . ? C14 C17 H17C 109.5 . . ? C14 C15A H15D 109.5 . . ? C14 C15A H15E 109.5 . . ? H15D C15A H15E 109.5 . . ? C14 C15A H15F 109.5 . . ? H15D C15A H15F 109.5 . . ? H15E C15A H15F 109.5 . . ? C14 C16A H16D 109.5 . . ? C14 C16A H16E 109.5 . . ? H16D C16A H16E 109.5 . . ? C14 C16A H16F 109.5 . . ? H16D C16A H16F 109.5 . . ? H16E C16A H16F 109.5 . . ? C14 C17A H17D 109.5 . . ? C14 C17A H17E 109.5 . . ? H17D C17A H17E 109.5 . . ? C14 C17A H17F 109.5 . . ? H17D C17A H17F 109.5 . . ? H17E C17A H17F 109.5 . . ? C22 C18 C19 106.5(3) . . ? C22 C18 C23 119.6(3) . . ? C19 C18 C23 133.4(3) . . ? C22 C18 Sm1 74.22(19) . . ? C19 C18 Sm1 74.3(2) . . ? C23 C18 Sm1 123.0(2) . . ? C20 C19 C18 106.8(3) . . ? C20 C19 C27 117.1(4) . . ? C18 C19 C27 135.1(4) . . ? C20 C19 Sm1 73.8(2) . . ? C18 C19 Sm1 77.0(2) . . ? C27 C19 Sm1 122.7(2) . . ? C21 C20 C19 110.3(3) . . ? C21 C20 Sm1 77.6(2) . . ? C19 C20 Sm1 77.4(2) . . ? C21 C20 H20 124.9 . . ? C19 C20 H20 124.9 . . ? Sm1 C20 H20 112.3 . . ? C20 C21 C22 106.4(3) . . ? C20 C21 C31 126.0(3) . . ? C22 C21 C31 127.5(3) . . ? C20 C21 Sm1 73.9(2) . . ? C22 C21 Sm1 75.7(2) . . ? C31 C21 Sm1 118.6(2) . . ? C21 C22 C18 110.0(3) . . ? C21 C22 Sm1 75.9(2) . . ? C18 C22 Sm1 77.2(2) . . ? C21 C22 H22 125.0 . . ? C18 C22 H22 125.0 . . ? Sm1 C22 H22 113.9 . . ? C24 C23 C25 106.4(4) . . ? C24 C23 C18 109.8(3) . . ? C25 C23 C18 110.9(3) . . ? C24 C23 C26 109.9(4) . . ? C25 C23 C26 106.0(4) . . ? C18 C23 C26 113.6(3) . . ? C23 C24 H24A 109.5 . . ? C23 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? C23 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C23 C25 H25A 109.5 . . ? C23 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? C23 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? C23 C26 H26A 109.5 . . ? C23 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C23 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C28 C27 C30 107.6(4) . . ? C28 C27 C29 105.8(4) . . ? C30 C27 C29 107.2(5) . . ? C28 C27 C19 117.1(4) . . ? C30 C27 C19 108.7(4) . . ? C29 C27 C19 110.0(4) . . ? C27 C28 H28A 109.5 . . ? C27 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C27 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C27 C29 H29A 109.5 . . ? C27 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? C27 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C27 C30 H30A 109.5 . . ? C27 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? C27 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C33 C31 C21 109.9(3) . . ? C33 C31 C34 108.4(4) . . ? C21 C31 C34 111.3(3) . . ? C33 C31 C32 108.9(4) . . ? C21 C31 C32 109.9(3) . . ? C34 C31 C32 108.5(4) . . ? C31 C32 H32A 109.5 . . ? C31 C32 H32B 109.5 . . ? H32A C32 H32B 109.5 . . ? C31 C32 H32C 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? C31 C33 H33A 109.5 . . ? C31 C33 H33B 109.5 . . ? H33A C33 H33B 109.5 . . ? C31 C33 H33C 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? C31 C34 H34A 109.5 . . ? C31 C34 H34B 109.5 . . ? H34A C34 H34B 109.5 . . ? C31 C34 H34C 109.5 . . ? H34A C34 H34C 109.5 . . ? H34B C34 H34C 109.5 . . ? N1 C35 C36 125.2(4) . . ? N1 C35 H35 117.4 . . ? C36 C35 H35 117.4 . . ? C37 C36 C35 118.7(4) . . ? C37 C36 H36 120.6 . . ? C35 C36 H36 120.6 . . ? C36 C37 C38 119.1(4) . . ? C36 C37 H37 120.5 . . ? C38 C37 H37 120.5 . . ? C43 C38 C39 120.2(4) . . ? C43 C38 C37 117.8(4) . . ? C39 C38 C37 122.1(4) . . ? C40 C39 C38 120.4(4) . . ? C40 C39 H39 119.8 . . ? C38 C39 H39 119.8 . . ? C39 C40 C41 120.0(4) . . ? C39 C40 H40 120.0 . . ? C41 C40 H40 120.0 . . ? C42 C41 C40 120.7(4) . . ? C42 C41 H41 119.7 . . ? C40 C41 H41 119.7 . . ? C41 C42 C43 120.7(4) . . ? C41 C42 H42 119.6 . . ? C43 C42 H42 119.6 . . ? N1 C43 C38 122.4(4) . . ? N1 C43 C42 119.5(4) . . ? C38 C43 C42 118.1(4) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C3 Sm1 N1 C35 63.8(3) . . . . ? C20 Sm1 N1 C35 -115.8(3) . . . . ? C5 Sm1 N1 C35 57.2(3) . . . . ? C4 Sm1 N1 C35 43.8(3) . . . . ? C22 Sm1 N1 C35 -115.8(3) . . . . ? C21 Sm1 N1 C35 -133.2(3) . . . . ? C19 Sm1 N1 C35 -83.7(3) . . . . ? C2 Sm1 N1 C35 90.7(3) . . . . ? C1 Sm1 N1 C35 91.6(3) . . . . ? C18 Sm1 N1 C35 -87.9(3) . . . . ? C3 Sm1 N1 C43 -137.2(3) . . . . ? C20 Sm1 N1 C43 43.2(3) . . . . ? C5 Sm1 N1 C43 -143.8(3) . . . . ? C4 Sm1 N1 C43 -157.2(3) . . . . ? C22 Sm1 N1 C43 43.2(3) . . . . ? C21 Sm1 N1 C43 25.8(3) . . . . ? C19 Sm1 N1 C43 75.3(3) . . . . ? C2 Sm1 N1 C43 -110.3(3) . . . . ? C1 Sm1 N1 C43 -109.4(3) . . . . ? C18 Sm1 N1 C43 71.1(3) . . . . ? N1 Sm1 C1 C5 -113.4(2) . . . . ? C3 Sm1 C1 C5 -74.3(2) . . . . ? C20 Sm1 C1 C5 88.3(2) . . . . ? C4 Sm1 C1 C5 -35.3(2) . . . . ? C22 Sm1 C1 C5 119.1(2) . . . . ? C21 Sm1 C1 C5 116.2(2) . . . . ? C19 Sm1 C1 C5 61.7(2) . . . . ? C2 Sm1 C1 C5 -111.6(3) . . . . ? C18 Sm1 C1 C5 65.6(3) . . . . ? N1 Sm1 C1 C2 -1.8(2) . . . . ? C3 Sm1 C1 C2 37.3(2) . . . . ? C20 Sm1 C1 C2 -160.0(2) . . . . ? C5 Sm1 C1 C2 111.6(3) . . . . ? C4 Sm1 C1 C2 76.4(2) . . . . ? C22 Sm1 C1 C2 -129.3(2) . . . . ? C21 Sm1 C1 C2 -132.1(2) . . . . ? C19 Sm1 C1 C2 173.4(2) . . . . ? C18 Sm1 C1 C2 177.3(2) . . . . ? N1 Sm1 C1 C10 134.2(3) . . . . ? C3 Sm1 C1 C10 173.3(4) . . . . ? C20 Sm1 C1 C10 -24.0(3) . . . . ? C5 Sm1 C1 C10 -112.4(4) . . . . ? C4 Sm1 C1 C10 -147.6(4) . . . . ? C22 Sm1 C1 C10 6.7(4) . . . . ? C21 Sm1 C1 C10 3.9(3) . . . . ? C19 Sm1 C1 C10 -50.6(3) . . . . ? C2 Sm1 C1 C10 136.0(4) . . . . ? C18 Sm1 C1 C10 -46.7(4) . . . . ? C5 C1 C2 C3 0.4(4) . . . . ? C10 C1 C2 C3 162.1(4) . . . . ? Sm1 C1 C2 C3 -67.6(2) . . . . ? C5 C1 C2 C6 -171.0(4) . . . . ? C10 C1 C2 C6 -9.3(7) . . . . ? Sm1 C1 C2 C6 121.0(4) . . . . ? C5 C1 C2 Sm1 68.0(2) . . . . ? C10 C1 C2 Sm1 -130.3(4) . . . . ? N1 Sm1 C2 C3 -69.0(2) . . . . ? C20 Sm1 C2 C3 138.7(2) . . . . ? C5 Sm1 C2 C3 74.7(3) . . . . ? C4 Sm1 C2 C3 36.1(2) . . . . ? C22 Sm1 C2 C3 -147.8(3) . . . . ? C21 Sm1 C2 C3 177.5(2) . . . . ? C19 Sm1 C2 C3 101.4(3) . . . . ? C1 Sm1 C2 C3 112.5(3) . . . . ? C18 Sm1 C2 C3 80(2) . . . . ? N1 Sm1 C2 C1 178.5(2) . . . . ? C3 Sm1 C2 C1 -112.5(3) . . . . ? C20 Sm1 C2 C1 26.2(3) . . . . ? C5 Sm1 C2 C1 -37.7(2) . . . . ? C4 Sm1 C2 C1 -76.4(2) . . . . ? C22 Sm1 C2 C1 99.7(3) . . . . ? C21 Sm1 C2 C1 65.0(3) . . . . ? C19 Sm1 C2 C1 -11.1(3) . . . . ? C18 Sm1 C2 C1 -32(2) . . . . ? N1 Sm1 C2 C6 46.4(3) . . . . ? C3 Sm1 C2 C6 115.5(4) . . . . ? C20 Sm1 C2 C6 -105.9(3) . . . . ? C5 Sm1 C2 C6 -169.8(3) . . . . ? C4 Sm1 C2 C6 151.5(3) . . . . ? C22 Sm1 C2 C6 -32.4(4) . . . . ? C21 Sm1 C2 C6 -67.1(3) . . . . ? C19 Sm1 C2 C6 -143.2(3) . . . . ? C1 Sm1 C2 C6 -132.1(4) . . . . ? C18 Sm1 C2 C6 -165(2) . . . . ? C1 C2 C3 C4 -2.1(4) . . . . ? C6 C2 C3 C4 170.6(3) . . . . ? Sm1 C2 C3 C4 -71.6(3) . . . . ? C1 C2 C3 Sm1 69.5(2) . . . . ? C6 C2 C3 Sm1 -117.8(3) . . . . ? N1 Sm1 C3 C4 -135.6(2) . . . . ? C20 Sm1 C3 C4 43.7(3) . . . . ? C5 Sm1 C3 C4 37.2(2) . . . . ? C22 Sm1 C3 C4 -134.0(4) . . . . ? C21 Sm1 C3 C4 108.6(4) . . . . ? C19 Sm1 C3 C4 -8.1(3) . . . . ? C2 Sm1 C3 C4 114.4(3) . . . . ? C1 Sm1 C3 C4 77.1(2) . . . . ? C18 Sm1 C3 C4 -60.3(3) . . . . ? N1 Sm1 C3 C2 109.9(2) . . . . ? C20 Sm1 C3 C2 -70.7(3) . . . . ? C5 Sm1 C3 C2 -77.2(2) . . . . ? C4 Sm1 C3 C2 -114.4(3) . . . . ? C22 Sm1 C3 C2 111.6(4) . . . . ? C21 Sm1 C3 C2 -5.9(5) . . . . ? C19 Sm1 C3 C2 -122.5(2) . . . . ? C1 Sm1 C3 C2 -37.3(2) . . . . ? C18 Sm1 C3 C2 -174.7(2) . . . . ? C2 C3 C4 C5 2.9(4) . . . . ? Sm1 C3 C4 C5 -68.8(3) . . . . ? C2 C3 C4 C14 -169.0(4) . . . . ? Sm1 C3 C4 C14 119.3(4) . . . . ? C2 C3 C4 Sm1 71.7(3) . . . . ? N1 Sm1 C4 C5 157.4(2) . . . . ? C3 Sm1 C4 C5 112.0(3) . . . . ? C20 Sm1 C4 C5 -41.9(3) . . . . ? C22 Sm1 C4 C5 -99.5(3) . . . . ? C21 Sm1 C4 C5 -28.8(4) . . . . ? C19 Sm1 C4 C5 -73.4(3) . . . . ? C2 Sm1 C4 C5 75.5(2) . . . . ? C1 Sm1 C4 C5 36.1(2) . . . . ? C18 Sm1 C4 C5 -102.1(2) . . . . ? N1 Sm1 C4 C3 45.4(2) . . . . ? C20 Sm1 C4 C3 -153.9(2) . . . . ? C5 Sm1 C4 C3 -112.0(3) . . . . ? C22 Sm1 C4 C3 148.5(3) . . . . ? C21 Sm1 C4 C3 -140.8(3) . . . . ? C19 Sm1 C4 C3 174.7(2) . . . . ? C2 Sm1 C4 C3 -36.5(2) . . . . ? C1 Sm1 C4 C3 -75.9(2) . . . . ? C18 Sm1 C4 C3 145.9(2) . . . . ? N1 Sm1 C4 C14 -77.6(4) . . . . ? C3 Sm1 C4 C14 -123.0(5) . . . . ? C20 Sm1 C4 C14 83.1(4) . . . . ? C5 Sm1 C4 C14 125.0(5) . . . . ? C22 Sm1 C4 C14 25.5(6) . . . . ? C21 Sm1 C4 C14 96.2(4) . . . . ? C19 Sm1 C4 C14 51.7(4) . . . . ? C2 Sm1 C4 C14 -159.5(5) . . . . ? C1 Sm1 C4 C14 161.1(5) . . . . ? C18 Sm1 C4 C14 22.9(5) . . . . ? C3 C4 C5 C1 -2.6(4) . . . . ? C14 C4 C5 C1 169.1(4) . . . . ? Sm1 C4 C5 C1 -70.7(3) . . . . ? C3 C4 C5 Sm1 68.1(3) . . . . ? C14 C4 C5 Sm1 -120.2(4) . . . . ? C2 C1 C5 C4 1.4(4) . . . . ? C10 C1 C5 C4 -164.1(3) . . . . ? Sm1 C1 C5 C4 70.3(3) . . . . ? C2 C1 C5 Sm1 -68.9(2) . . . . ? C10 C1 C5 Sm1 125.7(3) . . . . ? N1 Sm1 C5 C4 -28.7(3) . . . . ? C3 Sm1 C5 C4 -37.7(2) . . . . ? C20 Sm1 C5 C4 145.8(2) . . . . ? C22 Sm1 C5 C4 138.0(3) . . . . ? C21 Sm1 C5 C4 163.8(2) . . . . ? C19 Sm1 C5 C4 116.1(2) . . . . ? C2 Sm1 C5 C4 -77.7(3) . . . . ? C1 Sm1 C5 C4 -115.4(4) . . . . ? C18 Sm1 C5 C4 102.7(3) . . . . ? N1 Sm1 C5 C1 86.8(2) . . . . ? C3 Sm1 C5 C1 77.7(2) . . . . ? C20 Sm1 C5 C1 -98.8(2) . . . . ? C4 Sm1 C5 C1 115.4(4) . . . . ? C22 Sm1 C5 C1 -106.6(3) . . . . ? C21 Sm1 C5 C1 -80.8(2) . . . . ? C19 Sm1 C5 C1 -128.4(2) . . . . ? C2 Sm1 C5 C1 37.8(2) . . . . ? C18 Sm1 C5 C1 -141.9(2) . . . . ? C3 C2 C6 C8 8.4(5) . . . . ? C1 C2 C6 C8 178.9(4) . . . . ? Sm1 C2 C6 C8 -80.0(4) . . . . ? C3 C2 C6 C7 127.3(4) . . . . ? C1 C2 C6 C7 -62.2(5) . . . . ? Sm1 C2 C6 C7 38.9(4) . . . . ? C3 C2 C6 C9 -107.5(4) . . . . ? C1 C2 C6 C9 62.9(5) . . . . ? Sm1 C2 C6 C9 164.0(2) . . . . ? C5 C1 C10 C13 -165.4(3) . . . . ? C2 C1 C10 C13 34.5(6) . . . . ? Sm1 C1 C10 C13 -74.7(4) . . . . ? C5 C1 C10 C11 72.9(4) . . . . ? C2 C1 C10 C11 -87.2(5) . . . . ? Sm1 C1 C10 C11 163.6(3) . . . . ? C5 C1 C10 C12 -43.9(4) . . . . ? C2 C1 C10 C12 156.0(4) . . . . ? Sm1 C1 C10 C12 46.9(4) . . . . ? C5 C4 C14 C16 -43.8(11) . . . . ? C3 C4 C14 C16 126.4(10) . . . . ? Sm1 C4 C14 C16 -139.9(9) . . . . ? C5 C4 C14 C15 92.9(10) . . . . ? C3 C4 C14 C15 -97.0(10) . . . . ? Sm1 C4 C14 C15 -3.2(10) . . . . ? C5 C4 C14 C17A -107.0(9) . . . . ? C3 C4 C14 C17A 63.1(9) . . . . ? Sm1 C4 C14 C17A 156.8(8) . . . . ? C5 C4 C14 C15A 114.1(10) . . . . ? C3 C4 C14 C15A -75.7(10) . . . . ? Sm1 C4 C14 C15A 18.0(11) . . . . ? C5 C4 C14 C17 -157.8(6) . . . . ? C3 C4 C14 C17 12.4(7) . . . . ? Sm1 C4 C14 C17 106.1(6) . . . . ? C5 C4 C14 C16A 5.1(8) . . . . ? C3 C4 C14 C16A 175.2(7) . . . . ? Sm1 C4 C14 C16A -91.0(7) . . . . ? N1 Sm1 C18 C22 -75.2(2) . . . . ? C3 Sm1 C18 C22 -148.8(2) . . . . ? C20 Sm1 C18 C22 75.0(2) . . . . ? C5 Sm1 C18 C22 140.8(2) . . . . ? C4 Sm1 C18 C22 178.1(2) . . . . ? C21 Sm1 C18 C22 35.9(2) . . . . ? C19 Sm1 C18 C22 112.7(3) . . . . ? C2 Sm1 C18 C22 136(2) . . . . ? C1 Sm1 C18 C22 105.6(3) . . . . ? N1 Sm1 C18 C19 172.1(2) . . . . ? C3 Sm1 C18 C19 98.5(3) . . . . ? C20 Sm1 C18 C19 -37.7(2) . . . . ? C5 Sm1 C18 C19 28.1(3) . . . . ? C4 Sm1 C18 C19 65.4(3) . . . . ? C22 Sm1 C18 C19 -112.7(3) . . . . ? C21 Sm1 C18 C19 -76.8(2) . . . . ? C2 Sm1 C18 C19 23(2) . . . . ? C1 Sm1 C18 C19 -7.1(3) . . . . ? N1 Sm1 C18 C23 40.2(3) . . . . ? C3 Sm1 C18 C23 -33.5(4) . . . . ? C20 Sm1 C18 C23 -169.6(4) . . . . ? C5 Sm1 C18 C23 -103.8(3) . . . . ? C4 Sm1 C18 C23 -66.5(4) . . . . ? C22 Sm1 C18 C23 115.4(4) . . . . ? C21 Sm1 C18 C23 151.2(4) . . . . ? C19 Sm1 C18 C23 -131.9(4) . . . . ? C2 Sm1 C18 C23 -109(2) . . . . ? C1 Sm1 C18 C23 -139.0(3) . . . . ? C22 C18 C19 C20 0.5(4) . . . . ? C23 C18 C19 C20 -170.9(4) . . . . ? Sm1 C18 C19 C20 68.3(2) . . . . ? C22 C18 C19 C27 168.5(4) . . . . ? C23 C18 C19 C27 -2.9(7) . . . . ? Sm1 C18 C19 C27 -123.7(4) . . . . ? C22 C18 C19 Sm1 -67.8(2) . . . . ? C23 C18 C19 Sm1 120.8(4) . . . . ? N1 Sm1 C19 C20 -121.0(2) . . . . ? C3 Sm1 C19 C20 121.6(2) . . . . ? C5 Sm1 C19 C20 89.6(2) . . . . ? C4 Sm1 C19 C20 117.4(2) . . . . ? C22 Sm1 C19 C20 -75.0(2) . . . . ? C21 Sm1 C19 C20 -36.0(2) . . . . ? C2 Sm1 C19 C20 69.9(3) . . . . ? C1 Sm1 C19 C20 63.7(2) . . . . ? C18 Sm1 C19 C20 -112.1(3) . . . . ? N1 Sm1 C19 C18 -8.9(2) . . . . ? C3 Sm1 C19 C18 -126.2(2) . . . . ? C20 Sm1 C19 C18 112.1(3) . . . . ? C5 Sm1 C19 C18 -158.3(2) . . . . ? C4 Sm1 C19 C18 -130.5(2) . . . . ? C22 Sm1 C19 C18 37.2(2) . . . . ? C21 Sm1 C19 C18 76.1(2) . . . . ? C2 Sm1 C19 C18 -178.0(2) . . . . ? C1 Sm1 C19 C18 175.79(19) . . . . ? N1 Sm1 C19 C27 126.9(3) . . . . ? C3 Sm1 C19 C27 9.5(4) . . . . ? C20 Sm1 C19 C27 -112.1(4) . . . . ? C5 Sm1 C19 C27 -22.5(3) . . . . ? C4 Sm1 C19 C27 5.3(3) . . . . ? C22 Sm1 C19 C27 172.9(4) . . . . ? C21 Sm1 C19 C27 -148.2(4) . . . . ? C2 Sm1 C19 C27 -42.3(4) . . . . ? C1 Sm1 C19 C27 -48.5(3) . . . . ? C18 Sm1 C19 C27 135.7(4) . . . . ? C18 C19 C20 C21 0.9(4) . . . . ? C27 C19 C20 C21 -169.6(3) . . . . ? Sm1 C19 C20 C21 71.5(3) . . . . ? C18 C19 C20 Sm1 -70.6(2) . . . . ? C27 C19 C20 Sm1 118.9(3) . . . . ? N1 Sm1 C20 C21 -37.3(3) . . . . ? C3 Sm1 C20 C21 143.5(2) . . . . ? C5 Sm1 C20 C21 148.3(2) . . . . ? C4 Sm1 C20 C21 167.1(2) . . . . ? C22 Sm1 C20 C21 -37.4(2) . . . . ? C19 Sm1 C20 C21 -114.4(3) . . . . ? C2 Sm1 C20 C21 106.0(2) . . . . ? C1 Sm1 C20 C21 118.8(2) . . . . ? C18 Sm1 C20 C21 -77.0(2) . . . . ? N1 Sm1 C20 C19 77.0(2) . . . . ? C3 Sm1 C20 C19 -102.2(3) . . . . ? C5 Sm1 C20 C19 -97.4(2) . . . . ? C4 Sm1 C20 C19 -78.5(2) . . . . ? C22 Sm1 C20 C19 77.0(2) . . . . ? C21 Sm1 C20 C19 114.4(3) . . . . ? C2 Sm1 C20 C19 -139.6(2) . . . . ? C1 Sm1 C20 C19 -126.9(2) . . . . ? C18 Sm1 C20 C19 37.4(2) . . . . ? C19 C20 C21 C22 -2.0(4) . . . . ? Sm1 C20 C21 C22 69.4(2) . . . . ? C19 C20 C21 C31 174.7(3) . . . . ? Sm1 C20 C21 C31 -114.0(4) . . . . ? C19 C20 C21 Sm1 -71.3(3) . . . . ? N1 Sm1 C21 C20 150.8(2) . . . . ? C3 Sm1 C21 C20 -96.8(4) . . . . ? C5 Sm1 C21 C20 -39.3(3) . . . . ? C4 Sm1 C21 C20 -23.0(3) . . . . ? C22 Sm1 C21 C20 112.1(3) . . . . ? C19 Sm1 C21 C20 36.6(2) . . . . ? C2 Sm1 C21 C20 -100.6(2) . . . . ? C1 Sm1 C21 C20 -71.4(2) . . . . ? C18 Sm1 C21 C20 75.8(2) . . . . ? N1 Sm1 C21 C22 38.7(2) . . . . ? C3 Sm1 C21 C22 151.1(3) . . . . ? C20 Sm1 C21 C22 -112.1(3) . . . . ? C5 Sm1 C21 C22 -151.3(2) . . . . ? C4 Sm1 C21 C22 -135.1(3) . . . . ? C19 Sm1 C21 C22 -75.5(2) . . . . ? C2 Sm1 C21 C22 147.3(2) . . . . ? C1 Sm1 C21 C22 176.5(2) . . . . ? C18 Sm1 C21 C22 -36.2(2) . . . . ? N1 Sm1 C21 C31 -86.6(3) . . . . ? C3 Sm1 C21 C31 25.9(5) . . . . ? C20 Sm1 C21 C31 122.6(4) . . . . ? C5 Sm1 C21 C31 83.4(3) . . . . ? C4 Sm1 C21 C31 99.6(3) . . . . ? C22 Sm1 C21 C31 -125.3(4) . . . . ? C19 Sm1 C21 C31 159.2(3) . . . . ? C2 Sm1 C21 C31 22.0(3) . . . . ? C1 Sm1 C21 C31 51.3(3) . . . . ? C18 Sm1 C21 C31 -161.5(3) . . . . ? C20 C21 C22 C18 2.3(4) . . . . ? C31 C21 C22 C18 -174.3(3) . . . . ? Sm1 C21 C22 C18 70.4(2) . . . . ? C20 C21 C22 Sm1 -68.1(2) . . . . ? C31 C21 C22 Sm1 115.3(4) . . . . ? C19 C18 C22 C21 -1.7(4) . . . . ? C23 C18 C22 C21 171.1(3) . . . . ? Sm1 C18 C22 C21 -69.6(2) . . . . ? C19 C18 C22 Sm1 67.9(2) . . . . ? C23 C18 C22 Sm1 -119.3(3) . . . . ? N1 Sm1 C22 C21 -142.5(2) . . . . ? C3 Sm1 C22 C21 -144.1(4) . . . . ? C20 Sm1 C22 C21 37.5(2) . . . . ? C5 Sm1 C22 C21 48.0(3) . . . . ? C4 Sm1 C22 C21 110.7(3) . . . . ? C19 Sm1 C22 C21 77.6(2) . . . . ? C2 Sm1 C22 C21 -61.2(3) . . . . ? C1 Sm1 C22 C21 -5.4(3) . . . . ? C18 Sm1 C22 C21 114.8(3) . . . . ? N1 Sm1 C22 C18 102.8(2) . . . . ? C3 Sm1 C22 C18 101.1(4) . . . . ? C20 Sm1 C22 C18 -77.2(2) . . . . ? C5 Sm1 C22 C18 -66.7(3) . . . . ? C4 Sm1 C22 C18 -4.0(4) . . . . ? C21 Sm1 C22 C18 -114.8(3) . . . . ? C19 Sm1 C22 C18 -37.2(2) . . . . ? C2 Sm1 C22 C18 -176.0(2) . . . . ? C1 Sm1 C22 C18 -120.2(2) . . . . ? C22 C18 C23 C24 -110.8(4) . . . . ? C19 C18 C23 C24 59.7(6) . . . . ? Sm1 C18 C23 C24 159.4(3) . . . . ? C22 C18 C23 C25 6.4(5) . . . . ? C19 C18 C23 C25 176.9(4) . . . . ? Sm1 C18 C23 C25 -83.4(4) . . . . ? C22 C18 C23 C26 125.6(4) . . . . ? C19 C18 C23 C26 -63.9(6) . . . . ? Sm1 C18 C23 C26 35.9(5) . . . . ? C20 C19 C27 C28 -162.2(4) . . . . ? C18 C19 C27 C28 30.7(7) . . . . ? Sm1 C19 C27 C28 -74.7(5) . . . . ? C20 C19 C27 C30 75.7(5) . . . . ? C18 C19 C27 C30 -91.3(6) . . . . ? Sm1 C19 C27 C30 163.2(3) . . . . ? C20 C19 C27 C29 -41.4(5) . . . . ? C18 C19 C27 C29 151.5(5) . . . . ? Sm1 C19 C27 C29 46.0(5) . . . . ? C20 C21 C31 C33 -43.2(5) . . . . ? C22 C21 C31 C33 132.8(4) . . . . ? Sm1 C21 C31 C33 -133.5(3) . . . . ? C20 C21 C31 C34 -163.2(4) . . . . ? C22 C21 C31 C34 12.7(5) . . . . ? Sm1 C21 C31 C34 106.4(3) . . . . ? C20 C21 C31 C32 76.6(5) . . . . ? C22 C21 C31 C32 -107.5(4) . . . . ? Sm1 C21 C31 C32 -13.8(4) . . . . ? C43 N1 C35 C36 -2.3(6) . . . . ? Sm1 N1 C35 C36 159.2(3) . . . . ? N1 C35 C36 C37 1.3(7) . . . . ? C35 C36 C37 C38 0.2(6) . . . . ? C36 C37 C38 C43 -0.5(6) . . . . ? C36 C37 C38 C39 179.5(4) . . . . ? C43 C38 C39 C40 -0.9(6) . . . . ? C37 C38 C39 C40 179.2(4) . . . . ? C38 C39 C40 C41 0.5(7) . . . . ? C39 C40 C41 C42 0.3(7) . . . . ? C40 C41 C42 C43 -0.7(7) . . . . ? C35 N1 C43 C38 1.9(5) . . . . ? Sm1 N1 C43 C38 -156.3(3) . . . . ? C35 N1 C43 C42 -179.1(4) . . . . ? Sm1 N1 C43 C42 22.7(5) . . . . ? C39 C38 C43 N1 179.5(4) . . . . ? C37 C38 C43 N1 -0.6(6) . . . . ? C39 C38 C43 C42 0.5(6) . . . . ? C37 C38 C43 C42 -179.6(4) . . . . ? C41 C42 C43 N1 -178.7(4) . . . . ? C41 C42 C43 C38 0.3(6) . . . . ? _diffrn_measured_fraction_theta_max 0.988 _diffrn_reflns_theta_full 30.09 _diffrn_measured_fraction_theta_full 0.988 _refine_diff_density_max 0.914 _refine_diff_density_min -1.060 _refine_diff_density_rms 0.115 #===END _database_code_depnum_ccdc_archive 'CCDC 961772'