# Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2000 # CCDC Number: 186/1906 # 4 of 5 structure in paper (5th is hard copy only) data_maj21 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C18 H23 Dy' _chemical_formula_weight 401.86 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' 'Dy' 'Dy' -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting ? _symmetry_space_group_name_H-M ? loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z' 'x+1/2, -y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z' '-x-1/2, y-1/2, z-1/2' _cell_length_a 10.3676(13) _cell_length_b 12.9050(16) _cell_length_c 11.6964(15) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1564.9 _cell_formula_units_Z 4 _cell_measurement_temperature 158 _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description irregular _exptl_crystal_colour yellow _exptl_crystal_size_max 0.46 _exptl_crystal_size_mid 0.31 _exptl_crystal_size_min 0.28 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.706 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 788 _exptl_absorpt_coefficient_mu 4.760 _exptl_absorpt_correction_type Semi-empirical _exptl_absorpt_correction_T_min 0.2181 _exptl_absorpt_correction_T_max 0.3492 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 158 _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 9493 _diffrn_reflns_av_R_equivalents 0.0463 _diffrn_reflns_av_sigmaI/netI 0.0426 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_theta_min 2.35 _diffrn_reflns_theta_max 28.29 _reflns_number_total 1962 _reflns_number_gt 1591 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0539P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 1962 _refine_ls_number_parameters 90 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0362 _refine_ls_R_factor_gt 0.0277 _refine_ls_wR_factor_ref 0.0967 _refine_ls_wR_factor_gt 0.0769 _refine_ls_goodness_of_fit_ref 1.112 _refine_ls_restrained_S_all 1.112 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.001 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 Dy1 Dy 0.13112(2) 0.7500 0.49285(2) 0.02008(13) Uani 1 2 d S . . C1 C 0.3739(5) 0.7500 0.5518(5) 0.0210(12) Uani 1 2 d S . . C3 C 0.2305(4) 0.6946(3) 0.6879(3) 0.0195(8) Uani 1 1 d . . . C2 C 0.3186(4) 0.6606(3) 0.6031(3) 0.0199(8) Uani 1 1 d . . . C5 C 0.3511(4) 0.5494(3) 0.5747(4) 0.0277(10) Uani 1 1 d . . . H5A H 0.4149 0.5477 0.5128 0.042 Uiso 1 1 calc R . . H5B H 0.2728 0.5130 0.5502 0.042 Uiso 1 1 calc R . . H5C H 0.3867 0.5152 0.6425 0.042 Uiso 1 1 calc R . . C6 C 0.1513(4) 0.6260(3) 0.7668(4) 0.0292(10) Uani 1 1 d . . . H6A H 0.0983 0.6694 0.8170 0.044 Uiso 1 1 calc R . . H6B H 0.2093 0.5833 0.8133 0.044 Uiso 1 1 calc R . . H6C H 0.0953 0.5810 0.7211 0.044 Uiso 1 1 calc R . . C4 C 0.4753(6) 0.7500 0.4589(6) 0.0317(15) Uani 1 2 d S . . H4A H 0.4965 0.8216 0.4382 0.048 Uiso 0.50 1 calc PR . . H4B H 0.4420 0.7135 0.3916 0.048 Uiso 0.50 1 calc PR . . H4C H 0.5530 0.7149 0.4867 0.048 Uiso 0.50 1 calc PR . . C7 C -0.1019(8) 0.6925(7) 0.4587(7) 0.029(2) Uiso 0.620(14) 1 d P . 1 H7 H -0.1692 0.6635 0.5036 0.035 Uiso 0.620(14) 1 calc PR . 1 C8 C -0.0228(10) 0.6168(6) 0.4061(8) 0.024(2) Uiso 0.620(14) 1 d P . 1 H8 H -0.0502 0.5483 0.4233 0.029 Uiso 0.620(14) 1 calc PR . 1 C9 C 0.0844(10) 0.6179(7) 0.3357(8) 0.024(2) Uiso 0.620(14) 1 d P . 1 H9 H 0.1126 0.5502 0.3159 0.029 Uiso 0.620(14) 1 calc PR . 1 C10 C 0.1608(8) 0.6949(6) 0.2872(6) 0.026(2) Uiso 0.620(14) 1 d P . 1 H10 H 0.2297 0.6670 0.2434 0.031 Uiso 0.620(14) 1 calc PR . 1 C7' C -0.0624(16) 0.6440(14) 0.4429(14) 0.037(4) Uiso 0.380(14) 1 d P . 2 H7' H -0.1107 0.5903 0.4783 0.044 Uiso 0.380(14) 1 calc PR . 2 C8' C 0.034(2) 0.6088(11) 0.3738(15) 0.034(4) Uiso 0.380(14) 1 d P . 2 H8' H 0.0333 0.5353 0.3691 0.041 Uiso 0.380(14) 1 calc PR . 2 C9' C 0.1296(16) 0.6494(14) 0.3105(13) 0.035(4) Uiso 0.380(14) 1 d P . 2 H9' H 0.1837 0.5977 0.2783 0.042 Uiso 0.380(14) 1 calc PR . 2 C10' C 0.1685(18) 0.7500 0.2807(15) 0.030(4) Uiso 0.380(14) 2 d SP . 2 H10' H 0.2379 0.7500 0.2276 0.036 Uiso 0.380(14) 2 calc SPR . 2 C11' C -0.107(2) 0.7500 0.474(2) 0.042(5) Uiso 0.380(14) 2 d SP . 2 H11' H -0.1790 0.7500 0.5236 0.051 Uiso 0.380(14) 2 calc SPR . 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Dy1 0.01927(19) 0.02400(19) 0.01695(18) 0.000 -0.00369(10) 0.000 C1 0.012(3) 0.030(3) 0.021(3) 0.000 0.001(2) 0.000 C3 0.020(2) 0.021(2) 0.0170(19) 0.0007(15) -0.0005(15) -0.0018(16) C2 0.018(2) 0.022(2) 0.020(2) -0.0008(16) -0.0030(15) 0.0041(16) C5 0.027(2) 0.026(2) 0.031(2) -0.0044(18) -0.0026(17) 0.0043(19) C6 0.037(2) 0.026(2) 0.025(2) 0.0059(18) 0.0037(18) -0.004(2) C4 0.019(3) 0.050(4) 0.027(3) 0.000 0.006(3) 0.000 _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 Cnt1 Dy1 1.759 . ? Cnt2 Dy1 2.306 . ? Dy1 C11' 2.48(2) . ? Dy1 C9' 2.497(14) . ? Dy1 C9' 2.497(14) 7_575 ? Dy1 C7' 2.498(15) . ? Dy1 C7' 2.498(15) 7_575 ? Dy1 C8' 2.505(14) . ? Dy1 C8' 2.505(14) 7_575 ? Dy1 C10' 2.511(18) . ? Dy1 C10 2.527(7) . ? Dy1 C10 2.527(7) 7_575 ? Dy1 C9 2.553(7) . ? Dy1 C9 2.553(7) 7_575 ? C1 C2 1.421(5) 7_575 ? C1 C2 1.421(5) . ? C1 C4 1.511(8) . ? C3 C2 1.418(5) . ? C3 C3 1.431(8) 7_575 ? C3 C6 1.520(5) . ? C2 C5 1.512(6) . ? C7 C8 1.416(12) . ? C7 C7 1.485(19) 7_575 ? C8 C9 1.383(11) . ? C9 C10 1.391(11) . ? C10 C10 1.423(16) 7_575 ? C7' C8' 1.36(2) . ? C7' C11' 1.49(2) . ? C8' C9' 1.34(2) . ? C9' C10' 1.40(2) . ? C10' C9' 1.40(2) 7_575 ? C11' C7' 1.49(2) 7_575 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag Cnt1 Dy1 Cnt2 169.7 . . ? C11' Dy1 C9' 85.2(6) . . ? C11' Dy1 C9' 85.2(6) . 7_575 ? C9' Dy1 C9' 62.7(9) . 7_575 ? C11' Dy1 C7' 34.8(5) . . ? C9' Dy1 C7' 60.7(5) . . ? C9' Dy1 C7' 94.6(5) 7_575 . ? C11' Dy1 C7' 34.8(5) . 7_575 ? C9' Dy1 C7' 94.6(5) . 7_575 ? C9' Dy1 C7' 60.7(5) 7_575 7_575 ? C7' Dy1 C7' 66.4(9) . 7_575 ? C11' Dy1 C8' 63.2(6) . . ? C9' Dy1 C8' 31.2(5) . . ? C9' Dy1 C8' 84.3(6) 7_575 . ? C7' Dy1 C8' 31.6(5) . . ? C7' Dy1 C8' 86.9(6) 7_575 . ? C11' Dy1 C8' 63.2(6) . 7_575 ? C9' Dy1 C8' 84.3(6) . 7_575 ? C9' Dy1 C8' 31.2(5) 7_575 7_575 ? C7' Dy1 C8' 86.9(6) . 7_575 ? C7' Dy1 C8' 31.6(5) 7_575 7_575 ? C8' Dy1 C8' 93.3(6) . 7_575 ? C11' Dy1 C10' 93.7(7) . . ? C9' Dy1 C10' 32.6(5) . . ? C9' Dy1 C10' 32.6(5) 7_575 . ? C7' Dy1 C10' 83.8(5) . . ? C7' Dy1 C10' 83.8(5) 7_575 . ? C8' Dy1 C10' 60.9(5) . . ? C8' Dy1 C10' 60.9(5) 7_575 . ? C11' Dy1 C10 92.0(6) . . ? C9' Dy1 C10 16.6(4) . . ? C9' Dy1 C10 48.3(5) 7_575 . ? C7' Dy1 C10 73.8(4) . . ? C7' Dy1 C10 91.7(4) 7_575 . ? C8' Dy1 C10 46.8(5) . . ? C8' Dy1 C10 74.0(5) 7_575 . ? C10' Dy1 C10 16.43(19) . . ? C11' Dy1 C10 92.0(6) . 7_575 ? C9' Dy1 C10 48.3(5) . 7_575 ? C9' Dy1 C10 16.6(4) 7_575 7_575 ? C7' Dy1 C10 91.7(4) . 7_575 ? C7' Dy1 C10 73.8(4) 7_575 7_575 ? C8' Dy1 C10 74.0(5) . 7_575 ? C8' Dy1 C10 46.8(5) 7_575 7_575 ? C10' Dy1 C10 16.43(19) . 7_575 ? C10 Dy1 C10 32.7(4) . 7_575 ? C11' Dy1 C9 75.3(5) . . ? C9' Dy1 C9 15.6(3) . . ? C9' Dy1 C9 74.4(5) 7_575 . ? C7' Dy1 C9 46.6(4) . . ? C7' Dy1 C9 92.6(4) 7_575 . ? C8' Dy1 C9 15.8(4) . . ? C8' Dy1 C9 90.5(4) 7_575 . ? C10' Dy1 C9 47.0(3) . . ? C10 Dy1 C9 31.8(3) . . ? C10 Dy1 C9 61.7(4) 7_575 . ? C11' Dy1 C9 75.3(5) . 7_575 ? C9' Dy1 C9 74.4(5) . 7_575 ? C9' Dy1 C9 15.6(3) 7_575 7_575 ? C7' Dy1 C9 92.6(4) . 7_575 ? C7' Dy1 C9 46.6(4) 7_575 7_575 ? C8' Dy1 C9 90.5(4) . 7_575 ? C8' Dy1 C9 15.8(4) 7_575 7_575 ? C10' Dy1 C9 47.0(3) . 7_575 ? C10 Dy1 C9 61.7(4) . 7_575 ? C10 Dy1 C9 31.8(3) 7_575 7_575 ? C9 Dy1 C9 83.8(4) . 7_575 ? C2 C1 C2 108.5(5) 7_575 . ? C2 C1 C4 125.8(2) 7_575 . ? C2 C1 C4 125.8(2) . . ? C2 C1 Dy1 73.8(3) 7_575 . ? C2 C1 Dy1 73.8(3) . . ? C4 C1 Dy1 118.7(4) . . ? C2 C3 C3 108.0(2) . 7_575 ? C2 C3 C6 126.4(4) . . ? C3 C3 C6 125.6(2) 7_575 . ? C2 C3 Dy1 74.1(2) . . ? C3 C3 Dy1 74.05(9) 7_575 . ? C6 C3 Dy1 118.6(3) . . ? C3 C2 C1 107.8(4) . . ? C3 C2 C5 126.2(4) . . ? C1 C2 C5 126.0(4) . . ? C3 C2 Dy1 74.2(2) . . ? C1 C2 Dy1 74.5(3) . . ? C5 C2 Dy1 118.6(3) . . ? C8 C7 C7 133.6(5) . 7_575 ? C8 C7 Dy1 73.8(4) . . ? C7 C7 Dy1 73.1(2) 7_575 . ? C9 C8 C7 135.8(7) . . ? C9 C8 Dy1 74.2(4) . . ? C7 C8 Dy1 74.0(4) . . ? C8 C9 C10 135.0(7) . . ? C8 C9 Dy1 74.4(4) . . ? C10 C9 Dy1 73.1(4) . . ? C9 C10 C10 135.6(5) . 7_575 ? C9 C10 Dy1 75.1(4) . . ? C10 C10 Dy1 73.65(19) 7_575 . ? C8' C7' C11' 132.6(16) . . ? C8' C7' Dy1 74.5(8) . . ? C11' C7' Dy1 71.8(10) . . ? C9' C8' C7' 137.5(14) . . ? C9' C8' Dy1 74.1(8) . . ? C7' C8' Dy1 73.9(8) . . ? C8' C9' C10' 135.2(15) . . ? C8' C9' Dy1 74.8(8) . . ? C10' C9' Dy1 74.3(9) . . ? C9' C10' C9' 135.3(19) . 7_575 ? C9' C10' Dy1 73.2(9) . . ? C9' C10' Dy1 73.2(9) 7_575 . ? C7' C11' C7' 134(2) 7_575 . ? C7' C11' Dy1 73.4(10) 7_575 . ? C7' C11' Dy1 73.4(10) . . ? _diffrn_measured_fraction_theta_max 0.971 _diffrn_reflns_theta_full 28.29 _diffrn_measured_fraction_theta_full 0.971 _refine_diff_density_max 1.160 _refine_diff_density_min -1.595 _refine_diff_density_rms 0.357 data_maj7 _audit_creation_method SHELXTL _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_sum 'C32 H46 O Yb2' _chemical_formula_weight 792.77 _chemical_melting_point ? _chemical_compound_source ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Yb' 'Yb' -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting ? _symmetry_space_group_name_H-M ? loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x-1/2, y-1/2, z' _cell_length_a 16.7103(8) _cell_length_b 14.8166(7) _cell_length_c 25.1683(12) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 6231.4(5) _cell_formula_units_Z 8 _cell_measurement_temperature 158 _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.21 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.18 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.690 _exptl_crystal_density_method ? _exptl_crystal_F_000 3088 _exptl_absorpt_coefficient_mu 5.986 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 158 _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source ? _diffrn_radiation_monochromator graphite _diffrn_measurement_device ? _diffrn_measurement_method ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 37215 _diffrn_reflns_av_R_equivalents 0.0622 _diffrn_reflns_av_sigmaI/netI 0.0478 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 33 _diffrn_reflns_theta_min 1.62 _diffrn_reflns_theta_max 28.38 _reflns_number_total 7621 _reflns_number_observed 5523 _reflns_observed_criterion >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement ? _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement on F^2^ for ALL reflections except for 0 with very negative F^2^ or flagged by the user for potential systematic errors. Weighted R-factors wR and all goodnesses 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 observed criterion of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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 w=1/[\s^2^(Fo^2^)+(0.0571P)^2^+0.3105P] 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 7621 _refine_ls_number_parameters 301 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0670 _refine_ls_R_factor_obs 0.0404 _refine_ls_wR_factor_all 0.1085 _refine_ls_wR_factor_obs 0.0998 _refine_ls_goodness_of_fit_all 1.063 _refine_ls_goodness_of_fit_obs 1.155 _refine_ls_restrained_S_all 1.063 _refine_ls_restrained_S_obs 1.155 _refine_ls_shift/esd_max 0.005 _refine_ls_shift/esd_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_thermal_displace_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_group Yb1 Yb 0.097819(14) 0.33608(2) 0.342744(9) 0.02858(8) Uani 1 d . . Yb2 Yb 0.24533(2) 0.32101(2) 0.465967(11) 0.04229(10) Uani 1 d . . O1 O 0.0318(3) 0.1922(3) 0.3258(2) 0.0393(9) Uiso 1 d . . C1 C 0.1076(7) 0.4746(9) 0.2725(5) 0.028(2) Uiso 0.50 d P 1 C2 C 0.0837(9) 0.3993(11) 0.2440(5) 0.032(3) Uiso 0.50 d P 1 C3 C 0.0080(10) 0.3763(9) 0.2584(6) 0.035(3) Uiso 0.50 d P 1 C4 C -0.0166(8) 0.4323(10) 0.2972(5) 0.032(3) Uiso 0.50 d P 1 C5 C 0.0442(8) 0.4986(7) 0.3074(4) 0.024(2) Uiso 0.50 d P 1 C6 C 0.1836(11) 0.5301(12) 0.2641(8) 0.081(5) Uiso 0.50 d P 1 H6A H 0.1851(11) 0.5797(12) 0.2898(8) 0.122 Uiso 0.50 calc PR 1 H6B H 0.1839(11) 0.5547(12) 0.2279(8) 0.122 Uiso 0.50 calc PR 1 H6C H 0.2306(11) 0.4914(12) 0.2691(8) 0.122 Uiso 0.50 calc PR 1 C7 C -0.0340(12) 0.3028(13) 0.2283(8) 0.084(5) Uiso 0.50 d P 1 H7A H 0.0031(12) 0.2757(13) 0.2026(8) 0.126 Uiso 0.50 calc PR 1 H7B H -0.0800(12) 0.3282(13) 0.2093(8) 0.126 Uiso 0.50 calc PR 1 H7C H -0.0525(12) 0.2564(13) 0.2532(8) 0.126 Uiso 0.50 calc PR 1 C8 C 0.1402(14) 0.3590(14) 0.2017(9) 0.099(6) Uiso 0.50 d P 1 H8A H 0.1909(14) 0.3923(14) 0.2017(9) 0.148 Uiso 0.50 calc PR 1 H8B H 0.1151(14) 0.3638(14) 0.1666(9) 0.148 Uiso 0.50 calc PR 1 H8C H 0.1504(14) 0.2954(14) 0.2099(9) 0.148 Uiso 0.50 calc PR 1 C9 C -0.0957(13) 0.4309(16) 0.3193(9) 0.103(7) Uiso 0.50 d P 1 H9A H -0.1002(13) 0.4776(16) 0.3467(9) 0.154 Uiso 0.50 calc PR 1 H9B H -0.1061(13) 0.3716(16) 0.3351(9) 0.154 Uiso 0.50 calc PR 1 H9C H -0.1350(13) 0.4425(16) 0.2912(9) 0.154 Uiso 0.50 calc PR 1 C10 C 0.0423(12) 0.5791(12) 0.3432(7) 0.081(5) Uiso 0.50 d P 1 H10A H -0.0082(12) 0.5798(12) 0.3630(7) 0.121 Uiso 0.50 calc PR 1 H10B H 0.0467(12) 0.6343(12) 0.3220(7) 0.121 Uiso 0.50 calc PR 1 H10C H 0.0872(12) 0.5759(12) 0.3682(7) 0.121 Uiso 0.50 calc PR 1 C1B C 0.0788(9) 0.4917(8) 0.2929(6) 0.032(2) Uiso 0.50 d P 2 C2B C 0.1095(8) 0.4323(12) 0.2537(6) 0.038(3) Uiso 0.50 d P 2 C3B C 0.0496(10) 0.3693(8) 0.2440(5) 0.030(2) Uiso 0.50 d P 2 C4B C -0.0151(8) 0.3862(9) 0.2749(6) 0.029(3) Uiso 0.50 d P 2 C5B C 0.0002(8) 0.4649(9) 0.3064(5) 0.029(3) Uiso 0.50 d P 2 C6B C 0.1177(14) 0.5764(15) 0.3114(9) 0.102(7) Uiso 0.50 d P 2 H6B1 H 0.0843(14) 0.6050(15) 0.3386(9) 0.153 Uiso 0.50 calc PR 2 H6B2 H 0.1242(14) 0.6178(15) 0.2813(9) 0.153 Uiso 0.50 calc PR 2 H6B3 H 0.1704(14) 0.5624(15) 0.3264(9) 0.153 Uiso 0.50 calc PR 2 C7B C 0.1903(13) 0.4441(14) 0.2302(9) 0.098(6) Uiso 0.50 d P 2 H7B1 H 0.2165(13) 0.4963(14) 0.2466(9) 0.146 Uiso 0.50 calc PR 2 H7B2 H 0.1853(13) 0.4540(14) 0.1919(9) 0.146 Uiso 0.50 calc PR 2 H7B3 H 0.2223(13) 0.3898(14) 0.2367(9) 0.146 Uiso 0.50 calc PR 2 C8B C 0.0635(13) 0.2984(13) 0.2021(8) 0.087(5) Uiso 0.50 d P 2 H8B1 H 0.1174(13) 0.3055(13) 0.1873(8) 0.130 Uiso 0.50 calc PR 2 H8B2 H 0.0238(13) 0.3054(13) 0.1737(8) 0.130 Uiso 0.50 calc PR 2 H8B3 H 0.0583(13) 0.2383(13) 0.2180(8) 0.130 Uiso 0.50 calc PR 2 C9B C -0.0889(11) 0.3289(11) 0.2656(7) 0.068(5) Uiso 0.50 d P 2 H9B1 H -0.1312(11) 0.3473(11) 0.2902(7) 0.103 Uiso 0.50 calc PR 2 H9B2 H -0.0757(11) 0.2652(11) 0.2715(7) 0.103 Uiso 0.50 calc PR 2 H9B3 H -0.1074(11) 0.3370(11) 0.2289(7) 0.103 Uiso 0.50 calc PR 2 C10B C -0.0661(12) 0.4975(14) 0.3412(7) 0.084(5) Uiso 0.50 d P 2 H10D H -0.1118(12) 0.4564(14) 0.3382(7) 0.125 Uiso 0.50 calc PR 2 H10E H -0.0823(12) 0.5582(14) 0.3300(7) 0.125 Uiso 0.50 calc PR 2 H10F H -0.0477(12) 0.4993(14) 0.3781(7) 0.125 Uiso 0.50 calc PR 2 C11 C 0.3622(3) 0.3995(4) 0.5172(2) 0.0341(13) Uani 1 d . . C12 C 0.3959(3) 0.3200(4) 0.4937(2) 0.0347(13) Uani 1 d . . C13 C 0.3612(3) 0.2448(4) 0.5196(2) 0.0357(13) Uani 1 d . . C14 C 0.3064(4) 0.2770(4) 0.5583(2) 0.0356(13) Uani 1 d . . C15 C 0.3068(4) 0.3719(4) 0.5565(2) 0.0392(14) Uani 1 d . . C16 C 0.3807(4) 0.4955(4) 0.5016(3) 0.055(2) Uani 1 d . . H16A H 0.4211(4) 0.4957(4) 0.4734(3) 0.083 Uiso 1 calc R . H16B H 0.4012(4) 0.5283(4) 0.5326(3) 0.083 Uiso 1 calc R . H16C H 0.3318(4) 0.5248(4) 0.4888(3) 0.083 Uiso 1 calc R . C17 C 0.4556(4) 0.3170(5) 0.4490(3) 0.051(2) Uani 1 d . . H17A H 0.4697(4) 0.3787(5) 0.4385(3) 0.077 Uiso 1 calc R . H17B H 0.4322(4) 0.2852(5) 0.4185(3) 0.077 Uiso 1 calc R . H17C H 0.5039(4) 0.2852(5) 0.4607(3) 0.077 Uiso 1 calc R . C18 C 0.3793(4) 0.1471(4) 0.5091(3) 0.051(2) Uani 1 d . . H18A H 0.3468(4) 0.1093(4) 0.5327(3) 0.077 Uiso 1 calc R . H18B H 0.4361(4) 0.1355(4) 0.5158(3) 0.077 Uiso 1 calc R . H18C H 0.3667(4) 0.1328(4) 0.4721(3) 0.077 Uiso 1 calc R . C19 C 0.2567(4) 0.2208(5) 0.5955(3) 0.054(2) Uani 1 d . . H19A H 0.2671(4) 0.1567(5) 0.5889(3) 0.081 Uiso 1 calc R . H19B H 0.1999(4) 0.2336(5) 0.5895(3) 0.081 Uiso 1 calc R . H19C H 0.2708(4) 0.2354(5) 0.6323(3) 0.081 Uiso 1 calc R . C20 C 0.2582(4) 0.4337(5) 0.5921(3) 0.059(2) Uani 1 d . . H20A H 0.2693(4) 0.4967(5) 0.5828(3) 0.088 Uiso 1 calc R . H20B H 0.2728(4) 0.4231(5) 0.6293(3) 0.088 Uiso 1 calc R . H20C H 0.2011(4) 0.4213(5) 0.5872(3) 0.088 Uiso 1 calc R . C21 C 0.2282(4) 0.4252(5) 0.3839(3) 0.053(2) Uani 1 d . . H21 H 0.2577(4) 0.4770(5) 0.3733(3) 0.064 Uiso 1 calc R . C22 C 0.2585(4) 0.3483(8) 0.3622(3) 0.068(3) Uani 1 d . . H22 H 0.2995(4) 0.3599(8) 0.3370(3) 0.081 Uiso 1 calc R . C23 C 0.2430(5) 0.2553(8) 0.3686(4) 0.074(3) Uani 1 d . . H23 H 0.2771(5) 0.2186(8) 0.3474(4) 0.089 Uiso 1 calc R . C24 C 0.1880(6) 0.2036(5) 0.3996(4) 0.068(3) Uani 1 d . . H24 H 0.1965(6) 0.1404(5) 0.3967(4) 0.081 Uiso 1 calc R . C25 C 0.1237(5) 0.2259(5) 0.4336(3) 0.061(2) Uani 1 d . . H25 H 0.0979(5) 0.1745(5) 0.4482(3) 0.074 Uiso 1 calc R . C26 C 0.0889(4) 0.3097(6) 0.4510(3) 0.053(2) Uani 1 d . . H26 H 0.0426(4) 0.3013(6) 0.4724(3) 0.064 Uiso 1 calc R . C27 C 0.1077(4) 0.4002(6) 0.4436(3) 0.055(2) Uani 1 d . . H27 H 0.0713(4) 0.4393(6) 0.4612(3) 0.066 Uiso 1 calc R . C28 C 0.1667(5) 0.4470(4) 0.4166(3) 0.053(2) Uani 1 d . . H28 H 0.1633(5) 0.5102(4) 0.4225(3) 0.064 Uiso 1 calc R . C29 C 0.0677(4) 0.1165(4) 0.2985(3) 0.050(2) Uani 1 d . . H29A H 0.1257(4) 0.1263(4) 0.2930(3) 0.060 Uiso 1 calc R . H29B H 0.0419(4) 0.1065(4) 0.2636(3) 0.060 Uiso 1 calc R . C30 C 0.0528(5) 0.0374(4) 0.3356(3) 0.050(2) Uani 1 d . . H30A H 0.0486(5) -0.0198(4) 0.3154(3) 0.060 Uiso 1 calc R . H30B H 0.0966(5) 0.0317(4) 0.3619(3) 0.060 Uiso 1 calc R . C31 C -0.0230(5) 0.0589(5) 0.3618(4) 0.067(2) Uani 1 d . . H31A H -0.0198(5) 0.0449(5) 0.4002(4) 0.080 Uiso 1 calc R . H31B H -0.0671(5) 0.0232(5) 0.3461(4) 0.080 Uiso 1 calc R . C32 C -0.0375(4) 0.1587(4) 0.3535(3) 0.051(2) Uani 1 d . . H32A H -0.0864(4) 0.1686(4) 0.3322(3) 0.061 Uiso 1 calc R . H32B H -0.0438(4) 0.1898(4) 0.3881(3) 0.061 Uiso 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 Yb1 0.02541(13) 0.03243(14) 0.02791(13) 0.00219(9) -0.00440(9) 0.00249(9) Yb2 0.0398(2) 0.0476(2) 0.0395(2) 0.00213(12) -0.01764(12) 0.00121(12) C11 0.035(3) 0.031(3) 0.036(3) 0.005(2) -0.011(3) -0.002(2) C12 0.035(3) 0.037(3) 0.032(3) 0.004(2) -0.008(2) -0.002(2) C13 0.035(3) 0.029(3) 0.043(3) 0.003(2) -0.016(3) 0.000(2) C14 0.036(3) 0.038(3) 0.032(3) 0.007(2) -0.008(3) -0.001(2) C15 0.042(3) 0.041(3) 0.035(3) 0.000(3) -0.010(3) 0.002(3) C16 0.056(4) 0.042(4) 0.067(5) 0.013(3) -0.015(4) -0.008(3) C17 0.049(4) 0.069(5) 0.037(4) 0.004(3) 0.003(3) -0.004(3) C18 0.048(4) 0.033(3) 0.072(5) -0.008(3) -0.009(3) 0.000(3) C19 0.053(4) 0.059(4) 0.050(4) 0.019(3) 0.002(3) -0.006(3) C20 0.062(5) 0.053(4) 0.061(5) -0.015(4) -0.001(4) 0.013(4) C21 0.046(4) 0.064(5) 0.050(4) 0.012(4) -0.014(3) -0.020(4) C22 0.029(4) 0.131(9) 0.042(4) 0.006(5) -0.001(3) -0.001(4) C23 0.043(4) 0.118(8) 0.062(5) -0.046(5) -0.025(4) 0.044(5) C24 0.089(7) 0.032(4) 0.083(6) -0.018(4) -0.063(6) 0.031(4) C25 0.068(5) 0.048(4) 0.068(5) 0.029(4) -0.039(4) -0.029(4) C26 0.040(4) 0.090(6) 0.030(3) 0.014(3) -0.002(3) -0.006(4) C27 0.056(5) 0.069(5) 0.041(4) -0.013(4) -0.006(3) 0.028(4) C28 0.074(5) 0.033(4) 0.052(4) -0.005(3) -0.028(4) 0.004(3) C29 0.061(4) 0.050(4) 0.038(4) -0.009(3) 0.003(3) 0.003(3) C30 0.064(5) 0.035(3) 0.052(4) -0.009(3) -0.005(3) 0.007(3) C31 0.071(6) 0.055(5) 0.075(6) -0.001(4) 0.013(4) -0.004(4) C32 0.037(4) 0.053(4) 0.064(5) 0.001(3) -0.001(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 Yb1 O1 2.437(4) . ? Yb1 C1B 2.644(11) . ? Yb1 C4B 2.652(11) . ? Yb1 C4 2.647(12) . ? Yb1 C3B 2.657(11) . ? Yb1 C3 2.668(12) . ? Yb1 C2B 2.663(13) . ? Yb1 C2 2.665(12) . ? Yb1 C5B 2.672(11) . ? Yb1 C1 2.714(11) . ? Yb1 C27 2.715(7) . ? Yb1 C5 2.720(10) . ? Yb2 C24 2.595(7) . ? Yb2 C21 2.595(7) . ? Yb2 C28 2.598(6) . ? Yb2 C25 2.603(7) . ? Yb2 C12 2.611(6) . ? Yb2 C11 2.613(6) . ? Yb2 C15 2.612(6) . ? Yb2 C13 2.617(5) . ? Yb2 C14 2.622(6) . ? Yb2 C23 2.637(7) . ? Yb2 C27 2.643(7) . ? Yb2 C26 2.646(7) . ? O1 C32 1.440(8) . ? O1 C29 1.447(7) . ? C1 C2 1.38(2) . ? C1 C5 1.42(2) . ? C1 C6 1.53(2) . ? C2 C3 1.36(2) . ? C2 C8 1.54(2) . ? C3 C4 1.35(2) . ? C3 C7 1.50(2) . ? C4 C5 1.44(2) . ? C4 C9 1.43(2) . ? C5 C10 1.50(2) . ? C1B C2B 1.42(2) . ? C1B C5B 1.41(2) . ? C1B C6B 1.49(2) . ? C2B C3B 1.39(2) . ? C2B C7B 1.48(2) . ? C3B C4B 1.35(2) . ? C3B C8B 1.51(2) . ? C4B C5B 1.43(2) . ? C4B C9B 1.52(2) . ? C5B C10B 1.49(2) . ? C11 C15 1.415(9) . ? C11 C12 1.433(8) . ? C11 C16 1.508(8) . ? C12 C13 1.415(8) . ? C12 C17 1.506(9) . ? C13 C14 1.419(9) . ? C13 C18 1.503(8) . ? C14 C15 1.408(8) . ? C14 C19 1.502(9) . ? C15 C20 1.516(9) . ? C21 C22 1.360(13) . ? C21 C28 1.356(11) . ? C22 C23 1.412(14) . ? C23 C24 1.428(14) . ? C24 C25 1.414(13) . ? C25 C26 1.439(11) . ? C26 C27 1.389(11) . ? C27 C28 1.384(11) . ? C29 C30 1.520(9) . ? C30 C31 1.463(10) . ? C31 C32 1.514(9) . ? 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 O1 Yb1 C1B 128.7(3) . . ? O1 Yb1 C4B 79.1(3) . . ? C1B Yb1 C4B 50.5(4) . . ? O1 Yb1 C4 93.9(4) . . ? O1 Yb1 C3B 82.0(3) . . ? C1B Yb1 C3B 50.1(4) . . ? C4B Yb1 C3B 29.6(4) . . ? O1 Yb1 C3 78.6(3) . . ? C4 Yb1 C3 29.3(4) . . ? O1 Yb1 C2B 110.8(4) . . ? C1B Yb1 C2B 31.0(4) . . ? C4B Yb1 C2B 50.2(4) . . ? C3B Yb1 C2B 30.3(4) . . ? O1 Yb1 C2 96.0(4) . . ? C4 Yb1 C2 48.9(4) . . ? C3 Yb1 C2 29.5(4) . . ? O1 Yb1 C5B 106.8(4) . . ? C1B Yb1 C5B 30.8(4) . . ? C4B Yb1 C5B 31.2(4) . . ? C3B Yb1 C5B 50.4(4) . . ? C2B Yb1 C5B 51.2(4) . . ? O1 Yb1 C1 125.1(3) . . ? C4 Yb1 C1 49.7(4) . . ? C3 Yb1 C1 49.2(4) . . ? C2 Yb1 C1 29.8(4) . . ? O1 Yb1 C27 119.8(2) . . ? C1B Yb1 C27 98.4(4) . . ? C4B Yb1 C27 123.2(4) . . ? C4 Yb1 C27 105.1(4) . . ? C3B Yb1 C27 145.8(3) . . ? C3 Yb1 C27 134.4(4) . . ? C2B Yb1 C27 126.5(5) . . ? C2 Yb1 C27 138.9(4) . . ? C5B Yb1 C27 96.2(3) . . ? C1 Yb1 C27 109.9(4) . . ? O1 Yb1 C5 124.6(3) . . ? C4 Yb1 C5 31.0(4) . . ? C3 Yb1 C5 49.9(4) . . ? C2 Yb1 C5 49.8(4) . . ? C1 Yb1 C5 30.3(3) . . ? C27 Yb1 C5 90.9(3) . . ? C24 Yb2 C21 81.1(3) . . ? C24 Yb2 C28 89.3(2) . . ? C21 Yb2 C28 30.3(2) . . ? C24 Yb2 C25 31.6(3) . . ? C21 Yb2 C25 89.3(2) . . ? C28 Yb2 C25 81.1(2) . . ? C24 Yb2 C12 121.6(2) . . ? C21 Yb2 C12 108.8(2) . . ? C28 Yb2 C12 128.3(2) . . ? C25 Yb2 C12 146.4(2) . . ? C24 Yb2 C11 153.1(2) . . ? C21 Yb2 C11 102.2(2) . . ? C28 Yb2 C11 107.1(2) . . ? C25 Yb2 C11 168.1(2) . . ? C12 Yb2 C11 31.8(2) . . ? C24 Yb2 C15 154.2(2) . . ? C21 Yb2 C15 124.5(2) . . ? C28 Yb2 C15 114.1(2) . . ? C25 Yb2 C15 137.4(2) . . ? C12 Yb2 C15 52.4(2) . . ? C11 Yb2 C15 31.4(2) . . ? C24 Yb2 C13 108.4(2) . . ? C21 Yb2 C13 138.5(2) . . ? C28 Yb2 C13 158.5(2) . . ? C25 Yb2 C13 120.4(2) . . ? C12 Yb2 C13 31.4(2) . . ? C11 Yb2 C13 52.0(2) . . ? C15 Yb2 C13 51.9(2) . . ? C24 Yb2 C14 123.2(2) . . ? C21 Yb2 C14 153.8(2) . . ? C28 Yb2 C14 143.1(2) . . ? C25 Yb2 C14 116.5(2) . . ? C12 Yb2 C14 52.1(2) . . ? C11 Yb2 C14 51.8(2) . . ? C15 Yb2 C14 31.2(2) . . ? C13 Yb2 C14 31.4(2) . . ? C24 Yb2 C23 31.7(3) . . ? C21 Yb2 C23 58.6(3) . . ? C28 Yb2 C23 79.3(3) . . ? C25 Yb2 C23 59.9(3) . . ? C12 Yb2 C23 105.1(2) . . ? C11 Yb2 C23 129.3(3) . . ? C15 Yb2 C23 157.4(2) . . ? C13 Yb2 C23 109.3(2) . . ? C14 Yb2 C23 137.5(2) . . ? C24 Yb2 C27 80.7(2) . . ? C21 Yb2 C27 58.0(2) . . ? C28 Yb2 C27 30.6(2) . . ? C25 Yb2 C27 59.6(3) . . ? C12 Yb2 C27 153.9(2) . . ? C11 Yb2 C27 123.9(2) . . ? C15 Yb2 C27 113.6(2) . . ? C13 Yb2 C27 161.0(2) . . ? C14 Yb2 C27 129.7(2) . . ? C23 Yb2 C27 87.3(2) . . ? C24 Yb2 C26 60.1(3) . . ? C21 Yb2 C26 79.4(2) . . ? C28 Yb2 C26 58.5(2) . . ? C25 Yb2 C26 31.8(3) . . ? C12 Yb2 C26 171.7(2) . . ? C11 Yb2 C26 146.8(2) . . ? C15 Yb2 C26 122.1(2) . . ? C13 Yb2 C26 141.0(2) . . ? C14 Yb2 C26 119.7(2) . . ? C23 Yb2 C26 80.2(2) . . ? C27 Yb2 C26 30.4(2) . . ? C32 O1 C29 107.2(5) . . ? C32 O1 Yb1 125.5(4) . . ? C29 O1 Yb1 125.0(4) . . ? C2 C1 C5 107.8(10) . . ? C2 C1 C6 127.0(15) . . ? C5 C1 C6 124.8(14) . . ? C2 C1 Yb1 73.2(7) . . ? C5 C1 Yb1 75.1(6) . . ? C6 C1 Yb1 123.2(9) . . ? C3 C2 C1 109.5(11) . . ? C3 C2 C8 131.0(18) . . ? C1 C2 C8 119.5(17) . . ? C3 C2 Yb1 75.3(7) . . ? C1 C2 Yb1 77.0(7) . . ? C8 C2 Yb1 117.0(11) . . ? C4 C3 C2 108.8(12) . . ? C4 C3 C7 132.2(17) . . ? C2 C3 C7 118.9(17) . . ? C4 C3 Yb1 74.5(7) . . ? C2 C3 Yb1 75.1(7) . . ? C7 C3 Yb1 120.2(10) . . ? C3 C4 C5 109.6(11) . . ? C3 C4 C9 123.6(18) . . ? C5 C4 C9 126.3(16) . . ? C3 C4 Yb1 76.2(7) . . ? C5 C4 Yb1 77.3(7) . . ? C9 C4 Yb1 119.3(12) . . ? C1 C5 C4 104.2(9) . . ? C1 C5 C10 126.0(13) . . ? C4 C5 C10 129.7(14) . . ? C1 C5 Yb1 74.6(6) . . ? C4 C5 Yb1 71.7(6) . . ? C10 C5 Yb1 121.0(9) . . ? C2B C1B C5B 109.1(11) . . ? C2B C1B C6B 125.7(17) . . ? C5B C1B C6B 124.6(17) . . ? C2B C1B Yb1 75.2(7) . . ? C5B C1B Yb1 75.7(7) . . ? C6B C1B Yb1 122.3(11) . . ? C3B C2B C1B 106.2(11) . . ? C3B C2B C7B 131.6(17) . . ? C1B C2B C7B 122.2(18) . . ? C3B C2B Yb1 74.6(7) . . ? C1B C2B Yb1 73.8(7) . . ? C7B C2B Yb1 117.7(11) . . ? C4B C3B C2B 110.5(11) . . ? C4B C3B C8B 130.8(16) . . ? C2B C3B C8B 118.7(16) . . ? C4B C3B Yb1 75.0(7) . . ? C2B C3B Yb1 75.1(7) . . ? C8B C3B Yb1 118.7(10) . . ? C3B C4B C5B 109.0(10) . . ? C3B C4B C9B 117.2(14) . . ? C5B C4B C9B 133.4(15) . . ? C3B C4B Yb1 75.4(7) . . ? C5B C4B Yb1 75.2(7) . . ? C9B C4B Yb1 121.4(9) . . ? C1B C5B C4B 105.2(10) . . ? C1B C5B C10B 137.7(16) . . ? C4B C5B C10B 117.1(15) . . ? C1B C5B Yb1 73.5(7) . . ? C4B C5B Yb1 73.6(6) . . ? C10B C5B Yb1 118.9(10) . . ? C15 C11 C12 108.0(5) . . ? C15 C11 C16 126.0(6) . . ? C12 C11 C16 126.0(6) . . ? C15 C11 Yb2 74.2(3) . . ? C12 C11 Yb2 74.0(3) . . ? C16 C11 Yb2 116.4(4) . . ? C13 C12 C11 107.2(5) . . ? C13 C12 C17 126.4(6) . . ? C11 C12 C17 126.4(5) . . ? C13 C12 Yb2 74.5(3) . . ? C11 C12 Yb2 74.2(3) . . ? C17 C12 Yb2 116.1(4) . . ? C12 C13 C14 108.5(5) . . ? C12 C13 C18 126.5(6) . . ? C14 C13 C18 125.0(6) . . ? C12 C13 Yb2 74.1(3) . . ? C14 C13 Yb2 74.5(3) . . ? C18 C13 Yb2 118.3(4) . . ? C15 C14 C13 108.1(5) . . ? C15 C14 C19 125.2(6) . . ? C13 C14 C19 126.7(6) . . ? C15 C14 Yb2 74.0(3) . . ? C13 C14 Yb2 74.1(3) . . ? C19 C14 Yb2 118.3(4) . . ? C14 C15 C11 108.3(5) . . ? C14 C15 C20 125.6(6) . . ? C11 C15 C20 126.1(6) . . ? C14 C15 Yb2 74.8(3) . . ? C11 C15 Yb2 74.3(3) . . ? C20 C15 Yb2 118.6(4) . . ? C22 C21 C28 136.4(7) . . ? C22 C21 Yb2 77.3(5) . . ? C28 C21 Yb2 75.0(4) . . ? C22 C21 Yb1 75.0(4) . . ? C28 C21 Yb1 75.1(4) . . ? Yb2 C21 Yb1 95.8(2) . . ? C21 C22 C23 134.8(8) . . ? C21 C22 Yb2 72.7(5) . . ? C23 C22 Yb2 74.0(5) . . ? C21 C22 Yb1 76.3(4) . . ? C23 C22 Yb1 77.1(4) . . ? Yb2 C22 Yb1 94.9(2) . . ? C22 C23 C24 134.7(7) . . ? C22 C23 Yb2 75.1(4) . . ? C24 C23 Yb2 72.6(4) . . ? C22 C23 Yb1 73.3(4) . . ? C24 C23 Yb1 78.3(4) . . ? Yb2 C23 Yb1 94.1(2) . . ? C25 C24 C23 134.0(7) . . ? C25 C24 Yb2 74.5(4) . . ? C23 C24 Yb2 75.8(4) . . ? C25 C24 Yb1 75.0(4) . . ? C23 C24 Yb1 72.4(4) . . ? Yb2 C24 Yb1 93.2(2) . . ? C24 C25 C26 133.9(7) . . ? C24 C25 Yb2 73.9(4) . . ? C26 C25 Yb2 75.7(4) . . ? C24 C25 Yb1 76.2(4) . . ? C26 C25 Yb1 71.8(4) . . ? Yb2 C25 Yb1 93.4(2) . . ? C27 C26 C25 134.5(7) . . ? C27 C26 Yb2 74.6(4) . . ? C25 C26 Yb2 72.5(4) . . ? C27 C26 Yb1 73.6(4) . . ? C25 C26 Yb1 78.5(4) . . ? Yb2 C26 Yb1 94.5(2) . . ? C28 C27 C26 135.3(7) . . ? C28 C27 Yb2 72.9(4) . . ? C26 C27 Yb2 74.9(4) . . ? C28 C27 Yb1 76.1(4) . . ? C26 C27 Yb1 77.0(4) . . ? Yb2 C27 Yb1 95.6(2) . . ? C21 C28 C27 136.0(7) . . ? C21 C28 Yb2 74.7(4) . . ? C27 C28 Yb2 76.5(4) . . ? C21 C28 Yb1 76.3(4) . . ? C27 C28 Yb1 74.5(4) . . ? Yb2 C28 Yb1 96.1(2) . . ? O1 C29 C30 103.8(5) . . ? C31 C30 C29 104.5(6) . . ? C30 C31 C32 106.8(6) . . ? O1 C32 C31 106.0(5) . . ? _refine_diff_density_max 1.725 _refine_diff_density_min -2.004 _refine_diff_density_rms 0.164 data_maj8 _audit_creation_method SHELXTL _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_sum 'C18 H23 Yb' _chemical_formula_weight 412.40 _chemical_melting_point ? _chemical_compound_source ? 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' 'Yb' 'Yb' -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M Pnma loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z' 'x+1/2, -y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z' '-x-1/2, y-1/2, z-1/2' _cell_length_a 10.3018(5) _cell_length_b 13.0166(6) _cell_length_c 11.6035(6) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1555.96(13) _cell_formula_units_Z 4 _cell_measurement_temperature 158 _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description 'Elongated Octahedra' _exptl_crystal_colour 'Dark red' _exptl_crystal_size_max 0.26 _exptl_crystal_size_mid 0.23 _exptl_crystal_size_min 0.17 _exptl_crystal_density_meas none _exptl_crystal_density_diffrn 1.760 _exptl_crystal_density_method none _exptl_crystal_F_000 804 _exptl_absorpt_coefficient_mu 5.995 _exptl_absorpt_correction_type 'Semi-empirical via SADABS' _exptl_absorpt_correction_T_min 0.29577 _exptl_absorpt_correction_T_max 0.40411 _exptl_special_details ; ? ; _diffrn_ambient_temperature 158 _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device 'Siemens Platform CCD' _diffrn_measurement_method '\w scans' _diffrn_standards_number none _diffrn_standards_interval_count none _diffrn_standards_interval_time ? _diffrn_standards_decay_% none _diffrn_reflns_number 9656 _diffrn_reflns_av_R_equivalents 0.0218 _diffrn_reflns_av_sigmaI/netI 0.0155 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_theta_min 2.35 _diffrn_reflns_theta_max 28.31 _reflns_number_total 1970 _reflns_number_observed 1856 _reflns_observed_criterion >2sigma(I) _computing_data_collection 'Siemens SMART' _computing_cell_refinement 'Siemens SMART/SAINT' _computing_data_reduction 'Siemens SAINT/SADABS' _computing_structure_solution 'Siemens SHELXTL' _computing_structure_refinement 'Siemens SHELXTL' _computing_molecular_graphics 'Siemens SHELXTL' _computing_publication_material 'Siemens SHELXTL' _refine_special_details ; Refinement on F^2^ for ALL reflections except for 0 with very negative F^2^ or flagged by the user for potential systematic errors. Weighted R-factors wR and all goodnesses 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 observed criterion of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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 w=1/[\s^2^(Fo^2^)+(0.0266P)^2^+5.4254P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens none _refine_ls_hydrogen_treatment none _refine_ls_extinction_method SHELXTL _refine_ls_extinction_coef 0.0028(2) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 1970 _refine_ls_number_parameters 90 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0237 _refine_ls_R_factor_obs 0.0220 _refine_ls_wR_factor_all 0.0623 _refine_ls_wR_factor_obs 0.0616 _refine_ls_goodness_of_fit_all 1.112 _refine_ls_goodness_of_fit_obs 1.134 _refine_ls_restrained_S_all 1.112 _refine_ls_restrained_S_obs 1.134 _refine_ls_shift/esd_max -0.001 _refine_ls_shift/esd_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_thermal_displace_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_group Yb1 Yb 0.13339(2) 0.7500 0.98881(2) 0.01985(10) Uani 1 d S . C1 C 0.3719(4) 0.7500 1.0482(4) 0.0218(9) Uani 1 d S . C2 C 0.3151(3) 0.6616(3) 1.0998(3) 0.0198(6) Uani 1 d . . C3 C 0.2245(3) 0.6951(2) 1.1839(3) 0.0189(6) Uani 1 d . . C4 C 0.4756(5) 0.7500 0.9557(5) 0.0358(12) Uani 1 d S . C5 C 0.3486(4) 0.5508(3) 1.0724(3) 0.0294(8) Uani 1 d . . C6 C 0.1444(4) 0.6279(3) 1.2635(3) 0.0309(8) Uani 1 d . . C7 C 0.1808(16) 0.7500 0.7782(14) 0.037(3) Uiso 0.40 d SP . C8 C 0.1652(7) 0.6975(6) 0.7853(6) 0.0344(15) Uiso 0.60 d P . C9 C 0.1366(11) 0.6528(10) 0.8080(10) 0.034(2) Uiso 0.40 d P . C10 C 0.0887(8) 0.6200(5) 0.8369(6) 0.0283(12) Uiso 0.60 d P . C11 C 0.0350(14) 0.6097(8) 0.8758(11) 0.032(2) Uiso 0.40 d P . C12 C -0.0200(8) 0.6183(5) 0.9103(7) 0.0280(12) Uiso 0.60 d P . C13 C -0.0615(12) 0.6474(10) 0.9466(11) 0.035(2) Uiso 0.40 d P . C14 C -0.0965(8) 0.6947(7) 0.9627(6) 0.0367(14) Uiso 0.60 d P . C15 C -0.1052(18) 0.7500 0.9832(15) 0.042(4) Uiso 0.40 d SP . 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 Yb1 0.01812(13) 0.02423(13) 0.01721(13) 0.000 -0.00453(7) 0.000 C1 0.014(2) 0.031(2) 0.020(2) 0.000 0.000(2) 0.000 C2 0.0162(14) 0.023(2) 0.0197(14) -0.0008(12) -0.0024(11) 0.0022(12) C3 0.0183(14) 0.022(2) 0.0159(13) 0.0004(12) -0.0007(11) -0.0009(12) C4 0.020(2) 0.053(4) 0.034(3) 0.000 0.010(2) 0.000 C5 0.031(2) 0.024(2) 0.033(2) -0.0059(14) -0.0029(14) 0.0057(14) C6 0.038(2) 0.031(2) 0.025(2) 0.0056(15) 0.0064(14) -0.008(2) _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 Yb1 C9 2.450(11) . yes Yb1 C15 2.46(2) . yes Yb1 C13 2.460(11) . yes Yb1 C11 2.466(10) . yes Yb1 C8 2.480(7) . yes Yb1 C10 2.486(6) . yes Yb1 C7 2.49(2) . yes Yb1 C14 2.494(8) . yes Yb1 C12 2.504(6) . yes Yb1 C2 2.547(3) . yes Yb1 C1 2.551(4) . yes Yb1 C3 2.553(3) . yes Yb1 Cnt1 2.244 . yes Yb1 Cnt2 1.654 . yes C1 C2 1.423(4) . yes C1 C4 1.514(7) . yes C2 C3 1.420(4) . yes C2 C5 1.516(5) . yes C3 C3 1.429(6) 7_575 yes C3 C6 1.516(4) . yes C7 C8 0.706(9) . no C7 C9 1.39(2) . yes C8 C9 0.704(12) . no C8 C8 1.37(2) 7_575 yes C8 C10 1.414(10) . yes C8 C9 1.99(2) 7_575 no C9 C10 0.734(12) . no C9 C11 1.42(2) . yes C9 C8 1.99(2) 7_575 no C10 C11 0.726(12) . no C10 C12 1.407(10) . yes C10 C13 2.035(14) . no C11 C12 0.703(11) . no C11 C13 1.38(2) . yes C11 C14 2.019(15) . no C12 C13 0.710(12) . no C12 C14 1.407(10) . yes C13 C14 0.737(13) . no C13 C15 1.47(2) . yes C14 C15 0.764(9) . no C14 C14 1.44(2) 7_575 yes C15 C14 0.764(9) 7_575 no C15 C13 1.47(2) 7_575 no loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag Cnt1 Yb1 Cnt2 171.5 . . yes C9 Yb1 C9 62.2(7) . 7_575 no C9 Yb1 C15 89.5(4) . . no C9 Yb1 C15 89.5(4) 7_575 . no C9 Yb1 C13 63.9(4) . . no C9 Yb1 C13 96.9(4) 7_575 . no C15 Yb1 C13 34.8(4) . . no C9 Yb1 C13 96.9(4) . 7_575 no C9 Yb1 C13 63.9(4) 7_575 7_575 no C15 Yb1 C13 34.8(4) . 7_575 no C13 Yb1 C13 65.8(7) . 7_575 no C9 Yb1 C11 33.7(4) . . no C9 Yb1 C11 86.1(4) 7_575 . no C15 Yb1 C11 64.9(4) . . no C13 Yb1 C11 32.5(4) . . no C13 Yb1 C11 87.8(4) 7_575 . no C9 Yb1 C11 86.1(4) . 7_575 no C9 Yb1 C11 33.7(4) 7_575 7_575 no C15 Yb1 C11 64.9(4) . 7_575 no C13 Yb1 C11 87.8(4) . 7_575 no C13 Yb1 C11 32.5(4) 7_575 7_575 no C11 Yb1 C11 95.6(5) . 7_575 no C9 Yb1 C8 16.4(3) . . no C9 Yb1 C8 47.5(5) 7_575 . no C15 Yb1 C8 96.1(4) . . no C13 Yb1 C8 76.6(4) . . no C13 Yb1 C8 93.9(3) 7_575 . no C11 Yb1 C8 49.0(4) . . no C11 Yb1 C8 75.6(4) 7_575 . no C9 Yb1 C8 47.5(5) . 7_575 no C9 Yb1 C8 16.4(3) 7_575 7_575 no C15 Yb1 C8 96.1(4) . 7_575 no C13 Yb1 C8 93.9(3) . 7_575 no C13 Yb1 C8 76.6(4) 7_575 7_575 no C11 Yb1 C8 75.6(4) . 7_575 no C11 Yb1 C8 49.0(4) 7_575 7_575 no C8 Yb1 C8 32.0(4) . 7_575 no C9 Yb1 C10 17.1(3) . . no C9 Yb1 C10 75.3(4) 7_575 . no C15 Yb1 C10 78.2(3) . . no C13 Yb1 C10 48.6(3) . . no C13 Yb1 C10 94.4(3) 7_575 . no C11 Yb1 C10 16.9(3) . . no C11 Yb1 C10 92.9(3) 7_575 . no C8 Yb1 C10 33.1(2) . . no C8 Yb1 C10 62.4(3) 7_575 . no C9 Yb1 C10 75.3(4) . 7_575 no C9 Yb1 C10 17.1(3) 7_575 7_575 no C15 Yb1 C10 78.2(3) . 7_575 no C13 Yb1 C10 94.4(3) . 7_575 no C13 Yb1 C10 48.6(3) 7_575 7_575 no C11 Yb1 C10 92.9(3) . 7_575 no C11 Yb1 C10 16.9(3) 7_575 7_575 no C8 Yb1 C10 62.4(3) . 7_575 no C8 Yb1 C10 33.1(2) 7_575 7_575 no C10 Yb1 C10 85.8(3) . 7_575 no C9 Yb1 C7 32.6(4) . . no C9 Yb1 C7 32.6(4) 7_575 . no C15 Yb1 C7 99.8(6) . . no C13 Yb1 C7 88.0(4) . . no C13 Yb1 C7 88.0(4) 7_575 . no C11 Yb1 C7 63.8(4) . . no C11 Yb1 C7 63.8(4) 7_575 . no C8 Yb1 C7 16.3(2) . . no C8 Yb1 C7 16.3(2) 7_575 . no C10 Yb1 C7 48.8(3) . . no C10 Yb1 C7 48.8(3) 7_575 . no C9 Yb1 C14 76.1(3) . . no C9 Yb1 C14 93.3(3) 7_575 . no C15 Yb1 C14 17.7(2) . . no C13 Yb1 C14 17.1(3) . . no C13 Yb1 C14 50.0(5) 7_575 . no C11 Yb1 C14 48.0(4) . . no C11 Yb1 C14 76.1(4) 7_575 . no C8 Yb1 C14 86.0(2) . . no C8 Yb1 C14 95.1(2) 7_575 . no C10 Yb1 C14 62.7(3) . . no C10 Yb1 C14 86.2(3) 7_575 . no C7 Yb1 C14 93.8(4) . . no C9 Yb1 C14 93.3(3) . 7_575 no C9 Yb1 C14 76.1(3) 7_575 7_575 no C15 Yb1 C14 17.7(2) . 7_575 no C13 Yb1 C14 50.0(5) . 7_575 no C13 Yb1 C14 17.1(3) 7_575 7_575 no C11 Yb1 C14 76.1(4) . 7_575 no C11 Yb1 C14 48.0(4) 7_575 7_575 no C8 Yb1 C14 95.1(2) . 7_575 no C8 Yb1 C14 86.0(2) 7_575 7_575 no C10 Yb1 C14 86.2(3) . 7_575 no C10 Yb1 C14 62.7(3) 7_575 7_575 no C7 Yb1 C14 93.8(4) . 7_575 no C14 Yb1 C14 33.6(4) . 7_575 no C9 Yb1 C12 48.9(3) . . no C9 Yb1 C12 92.9(3) 7_575 . no C15 Yb1 C12 50.2(3) . . no C13 Yb1 C12 16.4(3) . . no C13 Yb1 C12 77.5(4) 7_575 . no C11 Yb1 C12 16.2(3) . . no C11 Yb1 C12 93.1(3) 7_575 . no C8 Yb1 C12 63.1(3) . . no C8 Yb1 C12 85.7(3) 7_575 . no C10 Yb1 C12 32.7(2) . . no C10 Yb1 C12 95.2(2) 7_575 . no C7 Yb1 C12 76.5(3) . . no C14 Yb1 C12 32.7(2) . . no C14 Yb1 C12 63.5(3) 7_575 . no C9 Yb1 C12 92.9(3) . 7_575 no C9 Yb1 C12 48.9(3) 7_575 7_575 no C15 Yb1 C12 50.2(3) . 7_575 no C13 Yb1 C12 77.5(4) . 7_575 no C13 Yb1 C12 16.4(3) 7_575 7_575 no C11 Yb1 C12 93.1(3) . 7_575 no C11 Yb1 C12 16.2(3) 7_575 7_575 no C8 Yb1 C12 85.7(3) . 7_575 no C8 Yb1 C12 63.1(3) 7_575 7_575 no C10 Yb1 C12 95.2(2) . 7_575 no C10 Yb1 C12 32.7(2) 7_575 7_575 no C7 Yb1 C12 76.5(3) . 7_575 no C14 Yb1 C12 63.5(3) . 7_575 no C14 Yb1 C12 32.7(2) 7_575 7_575 no C12 Yb1 C12 86.5(3) . 7_575 no C9 Yb1 C2 131.0(3) . 7_575 no C9 Yb1 C2 100.9(3) 7_575 7_575 no C15 Yb1 C2 138.4(3) . 7_575 no C13 Yb1 C2 161.0(3) . 7_575 no C13 Yb1 C2 117.1(3) 7_575 7_575 no C11 Yb1 C2 154.9(3) . 7_575 no C11 Yb1 C2 103.7(3) 7_575 7_575 no C8 Yb1 C2 120.6(2) . 7_575 no C8 Yb1 C2 105.1(2) 7_575 7_575 no C10 Yb1 C2 143.3(2) . 7_575 no C10 Yb1 C2 100.8(2) 7_575 7_575 no C7 Yb1 C2 110.6(3) . 7_575 no C14 Yb1 C2 152.9(2) . 7_575 no C14 Yb1 C2 129.0(2) 7_575 7_575 no C12 Yb1 C2 163.2(2) . 7_575 no C12 Yb1 C2 109.8(2) 7_575 7_575 no C9 Yb1 C2 100.9(3) . . no C9 Yb1 C2 131.0(3) 7_575 . no C15 Yb1 C2 138.4(3) . . no C13 Yb1 C2 117.1(3) . . no C13 Yb1 C2 161.0(3) 7_575 . no C11 Yb1 C2 103.7(3) . . no C11 Yb1 C2 154.9(3) 7_575 . no C8 Yb1 C2 105.1(2) . . no C8 Yb1 C2 120.6(2) 7_575 . no C10 Yb1 C2 100.8(2) . . no C10 Yb1 C2 143.3(2) 7_575 . no C7 Yb1 C2 110.6(3) . . no C14 Yb1 C2 129.0(2) . . no C14 Yb1 C2 152.9(2) 7_575 . no C12 Yb1 C2 109.8(2) . . no C12 Yb1 C2 163.2(2) 7_575 . no C2 Yb1 C2 53.75(15) 7_575 . no C9 Yb1 C1 102.6(3) . . no C9 Yb1 C1 102.6(3) 7_575 . no C15 Yb1 C1 165.9(4) . . no C13 Yb1 C1 147.1(3) . . no C13 Yb1 C1 147.1(3) 7_575 . no C11 Yb1 C1 122.6(3) . . no C11 Yb1 C1 122.6(3) 7_575 . no C8 Yb1 C1 97.5(2) . . no C8 Yb1 C1 97.5(2) 7_575 . no C10 Yb1 C1 111.7(2) . . no C10 Yb1 C1 111.7(2) 7_575 . no C7 Yb1 C1 94.4(4) . . no C14 Yb1 C1 161.3(2) . . no C14 Yb1 C1 161.3(2) 7_575 . no C12 Yb1 C1 134.9(2) . . no C12 Yb1 C1 134.9(2) 7_575 . no C2 Yb1 C1 32.42(9) 7_575 . no C2 Yb1 C1 32.42(9) . . no C9 Yb1 C3 154.0(3) . 7_575 no C9 Yb1 C3 127.6(3) 7_575 7_575 no C15 Yb1 C3 113.0(4) . 7_575 no C13 Yb1 C3 128.9(3) . 7_575 no C13 Yb1 C3 108.9(3) 7_575 7_575 no C11 Yb1 C3 146.1(3) . 7_575 no C11 Yb1 C3 114.5(3) 7_575 7_575 no C8 Yb1 C3 150.8(2) . 7_575 no C8 Yb1 C3 136.0(2) 7_575 7_575 no C10 Yb1 C3 152.5(2) . 7_575 no C10 Yb1 C3 120.4(2) 7_575 7_575 no C7 Yb1 C3 142.9(3) . 7_575 no C14 Yb1 C3 122.5(2) . 7_575 no C14 Yb1 C3 112.1(2) 7_575 7_575 no C12 Yb1 C3 138.3(2) . 7_575 no C12 Yb1 C3 111.3(2) 7_575 7_575 no C2 Yb1 C3 32.33(10) 7_575 7_575 no C2 Yb1 C3 53.71(10) . 7_575 no C1 Yb1 C3 53.61(12) . 7_575 no C9 Yb1 C3 127.6(3) . . no C9 Yb1 C3 154.0(3) 7_575 . no C15 Yb1 C3 113.0(4) . . no C13 Yb1 C3 108.9(3) . . no C13 Yb1 C3 128.9(3) 7_575 . no C11 Yb1 C3 114.5(3) . . no C11 Yb1 C3 146.1(3) 7_575 . no C8 Yb1 C3 136.0(2) . . no C8 Yb1 C3 150.8(2) 7_575 . no C10 Yb1 C3 120.4(2) . . no C10 Yb1 C3 152.5(2) 7_575 . no C7 Yb1 C3 142.9(3) . . no C14 Yb1 C3 112.1(2) . . no C14 Yb1 C3 122.5(2) 7_575 . no C12 Yb1 C3 111.3(2) . . no C12 Yb1 C3 138.3(2) 7_575 . no C2 Yb1 C3 53.71(10) 7_575 . no C2 Yb1 C3 32.33(10) . . no C1 Yb1 C3 53.61(12) . . no C3 Yb1 C3 32.52(14) 7_575 . no C2 C1 C2 108.0(4) . 7_575 yes C2 C1 C4 126.0(2) . . yes C2 C1 C4 126.0(2) 7_575 . no C2 C1 Yb1 73.6(2) . . no C2 C1 Yb1 73.6(2) 7_575 . no C4 C1 Yb1 119.2(4) . . no C3 C2 C1 108.1(3) . . yes C3 C2 C5 125.9(3) . . yes C1 C2 C5 126.0(3) . . yes C3 C2 Yb1 74.1(2) . . no C1 C2 Yb1 74.0(2) . . no C5 C2 Yb1 119.4(2) . . no C2 C3 C3 107.9(2) . 7_575 yes C2 C3 C6 126.8(3) . . yes C3 C3 C6 125.2(2) 7_575 . yes C2 C3 Yb1 73.6(2) . . no C3 C3 Yb1 73.74(7) 7_575 . no C6 C3 Yb1 120.1(2) . . no C8 C7 C8 150.3(31) . 7_575 no C8 C7 C9 10.1(11) . . no C8 C7 C9 140.9(21) 7_575 . no C8 C7 C9 140.9(21) . 7_575 no C8 C7 C9 10.1(11) 7_575 7_575 no C9 C7 C9 131.3(15) . 7_575 no C8 C7 Yb1 80.8(15) . . no C8 C7 Yb1 80.8(15) 7_575 . no C9 C7 Yb1 72.0(8) . . no C9 C7 Yb1 72.0(8) 7_575 . no C9 C8 C7 159.8(22) . . no C9 C8 C8 145.8(11) . 7_575 no C7 C8 C8 14.8(15) . 7_575 no C9 C8 C10 10.6(10) . . no C7 C8 C10 150.1(17) . . no C8 C8 C10 135.5(4) 7_575 . no C9 C8 C9 134.3(15) . 7_575 no C7 C8 C9 26.1(15) . 7_575 no C8 C8 C9 11.5(4) 7_575 7_575 no C10 C8 C9 124.1(7) . 7_575 no C9 C8 Yb1 79.4(11) . . no C7 C8 Yb1 82.8(15) . . no C8 C8 Yb1 74.0(2) 7_575 . no C10 C8 Yb1 73.7(4) . . no C9 C8 Yb1 65.4(4) 7_575 . no C8 C9 C10 159.2(20) . . no C8 C9 C7 10.1(11) . . no C10 C9 C7 149.9(15) . . no C8 C9 C11 147.2(15) . . no C10 C9 C11 12.6(8) . . no C7 C9 C11 137.6(11) . . no C8 C9 C8 22.7(8) . 7_575 no C10 C9 C8 137.0(13) . 7_575 no C7 C9 C8 12.9(7) . 7_575 no C11 C9 C8 124.7(8) . 7_575 no C8 C9 Yb1 84.2(11) . . no C10 C9 Yb1 84.3(10) . . no C7 C9 Yb1 75.4(8) . . no C11 C9 Yb1 73.8(6) . . no C8 C9 Yb1 67.0(4) 7_575 . no C11 C10 C9 154.6(17) . . no C11 C10 C12 9.9(10) . . no C9 C10 C12 145.2(12) . . no C11 C10 C8 145.0(12) . . no C9 C10 C8 10.2(10) . . no C12 C10 C8 135.4(6) . . no C11 C10 C13 20.7(10) . . no C9 C10 C13 134.0(12) . . no C12 C10 C13 11.2(4) . . no C8 C10 C13 124.3(6) . . no C11 C10 Yb1 79.9(10) . . no C9 C10 Yb1 78.6(10) . . no C12 C10 Yb1 74.3(4) . . no C8 C10 Yb1 73.2(4) . . no C13 C10 Yb1 65.0(4) . . no C12 C11 C10 159.8(19) . . no C12 C11 C13 12.5(9) . . no C10 C11 C13 148.5(14) . . no C12 C11 C9 147.6(15) . . no C10 C11 C9 12.8(9) . . no C13 C11 C9 135.9(10) . . no C12 C11 C14 24.1(9) . . no C10 C11 C14 136.1(12) . . no C13 C11 C14 12.7(5) . . no C9 C11 C14 123.6(8) . . no C12 C11 Yb1 84.9(11) . . no C10 C11 Yb1 83.2(10) . . no C13 C11 Yb1 73.5(6) . . no C9 C11 Yb1 72.6(6) . . no C14 C11 Yb1 66.7(4) . . no C11 C12 C13 155.2(18) . . no C11 C12 C10 10.2(10) . . no C13 C12 C10 146.1(13) . . no C11 C12 C14 144.1(13) . . no C13 C12 C14 13.8(10) . . no C10 C12 C14 134.1(6) . . no C11 C12 Yb1 78.8(10) . . no C13 C12 Yb1 78.3(11) . . no C10 C12 Yb1 73.0(4) . . no C14 C12 Yb1 73.3(4) . . no C12 C13 C14 152.9(20) . . no C12 C13 C11 12.3(9) . . no C14 C13 C11 143.1(15) . . no C12 C13 C15 147.1(16) . . no C14 C13 C15 11.5(11) . . no C11 C13 C15 135.6(12) . . no C12 C13 C10 22.7(9) . . no C14 C13 C10 132.6(13) . . no C11 C13 C10 10.7(5) . . no C15 C13 C10 124.9(10) . . no C12 C13 Yb1 85.3(11) . . no C14 C13 Yb1 84.0(11) . . no C11 C13 Yb1 73.9(6) . . no C15 C13 Yb1 72.5(8) . . no C10 C13 Yb1 66.4(4) . . no C13 C14 C15 157.4(22) . . no C13 C14 C12 13.3(10) . . no C15 C14 C12 150.1(18) . . no C13 C14 C14 146.6(11) . 7_575 no C15 C14 C14 19.4(15) . 7_575 no C12 C14 C14 135.0(4) . 7_575 no C13 C14 C11 24.2(10) . . no C15 C14 C11 138.6(18) . . no C12 C14 C11 11.8(4) . . no C14 C14 C11 123.2(4) 7_575 . no C13 C14 Yb1 78.9(11) . . no C15 C14 Yb1 78.5(16) . . no C12 C14 Yb1 74.0(4) . . no C14 C14 Yb1 73.2(2) 7_575 . no C11 C14 Yb1 65.2(4) . . no C14 C15 C14 141.2(30) . 7_575 no C14 C15 C13 136.9(21) . 7_575 no C14 C15 C13 11.1(11) 7_575 7_575 no C14 C15 C13 11.1(11) . . no C14 C15 C13 136.9(21) 7_575 . no C13 C15 C13 130.3(15) 7_575 . no C14 C15 Yb1 83.8(16) . . no C14 C15 Yb1 83.8(16) 7_575 . no C13 C15 Yb1 72.6(8) 7_575 . no C13 C15 Yb1 72.6(8) . . no _refine_diff_density_max 0.867 _refine_diff_density_min -0.519 _refine_diff_density_rms 0.127 data_rdc9 _audit_creation_method SHELXTL _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_sum 'C18 H23 Sm' _chemical_formula_weight 389.71 _chemical_melting_point ? _chemical_compound_source ? 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 Orthorhombic _symmetry_space_group_name_H-M Pnma loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z' 'x+1/2, -y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z' '-x-1/2, y-1/2, z-1/2' _cell_length_a 10.4410(6) _cell_length_b 12.8707(8) _cell_length_c 11.7331(7) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1576.7(2) _cell_formula_units_Z 4 _cell_measurement_temperature 158 _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description Irregular _exptl_crystal_colour Red _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas none _exptl_crystal_density_diffrn 1.642 _exptl_crystal_density_method none _exptl_crystal_F_000 772 _exptl_absorpt_coefficient_mu 3.709 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 158 _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device 'Siemens Platform CCD' _diffrn_measurement_method '\w scans' _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 9405 _diffrn_reflns_av_R_equivalents 0.0309 _diffrn_reflns_av_sigmaI/netI 0.0242 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_theta_min 2.35 _diffrn_reflns_theta_max 28.32 _reflns_number_total 2003 _reflns_number_observed 1487 _reflns_observed_criterion >2sigma(I) _computing_data_collection 'Siemens SMART' _computing_cell_refinement 'Siemens SMART/SAINT' _computing_data_reduction 'Siemens SAINT' _computing_structure_solution 'Siemens SHELXTL' _computing_structure_refinement 'Siemens SHELXTL' _computing_molecular_graphics 'Siemens SHELXTL' _computing_publication_material 'Siemens SHELXTL' _refine_special_details ; Refinement on F^2^ for ALL reflections except for 0 with very negative F^2^ or flagged by the user for potential systematic errors. Weighted R-factors wR and all goodnesses 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 observed criterion of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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 w=1/[\s^2^(Fo^2^)+(0.0171P)^2^+1.7035P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens difmap _refine_ls_hydrogen_treatment refall _refine_ls_extinction_method SHELXTL _refine_ls_extinction_coef 0.0005(2) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 2003 _refine_ls_number_parameters 139 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0440 _refine_ls_R_factor_obs 0.0266 _refine_ls_wR_factor_all 0.0524 _refine_ls_wR_factor_obs 0.0485 _refine_ls_goodness_of_fit_all 1.115 _refine_ls_goodness_of_fit_obs 1.213 _refine_ls_restrained_S_all 1.115 _refine_ls_restrained_S_obs 1.213 _refine_ls_shift/esd_max 0.000 _refine_ls_shift/esd_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_thermal_displace_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_group Sm1 Sm 0.12253(2) 0.7500 -0.00241(2) 0.02224(8) Uani 1 d S . C1 C 0.2370(3) 0.6948(2) -0.1936(2) 0.0196(6) Uani 1 d . . C2 C 0.3215(3) 0.6608(2) -0.1071(2) 0.0204(6) Uani 1 d . . C3 C 0.3737(4) 0.7500 -0.0536(3) 0.0223(8) Uani 1 d S . C4 C 0.1578(4) 0.6271(3) -0.2710(3) 0.0313(8) Uani 1 d . . C5 C 0.3518(3) 0.5495(3) -0.0773(3) 0.0300(7) Uani 1 d . . C6 C 0.4707(5) 0.7500 0.0413(5) 0.0345(11) Uani 1 d S . C7 C -0.1121(4) 0.6951(4) 0.0470(4) 0.0519(11) Uani 1 d . . C8 C -0.0328(5) 0.6190(4) 0.0932(5) 0.0550(13) Uani 1 d . . C9 C 0.0775(5) 0.6189(4) 0.1590(4) 0.0561(13) Uani 1 d . . C10 C 0.1555(4) 0.6953(4) 0.2058(3) 0.0581(13) Uani 1 d . . H1A H 0.1595(36) 0.5615(35) -0.2497(36) 0.046(12) Uiso 1 d . . H1B H 0.1959(48) 0.6279(42) -0.3349(47) 0.085(18) Uiso 1 d . . H1C H 0.0864(46) 0.6453(40) -0.2788(43) 0.070(17) Uiso 1 d . . H5A H 0.3582(40) 0.5372(37) -0.0041(36) 0.054(13) Uiso 1 d . . H5B H 0.4313(43) 0.5265(34) -0.1095(36) 0.058(13) Uiso 1 d . . H5C H 0.2854(38) 0.5051(33) -0.0999(36) 0.050(12) Uiso 1 d . . H6A H 0.5566(55) 0.7500 0.0177(41) 0.032(14) Uiso 1 d S . H6B H 0.4679(36) 0.6877(30) 0.0815(35) 0.046(12) Uiso 1 d . . H7 H -0.1827(53) 0.6663(44) -0.0092(40) 0.084(17) Uiso 1 d . . H8 H -0.0491(52) 0.5623(44) 0.0690(48) 0.085(18) Uiso 1 d . . H9 H 0.1158(49) 0.5581(49) 0.1659(52) 0.105(21) Uiso 1 d . . H10 H 0.2146(42) 0.6763(35) 0.2455(42) 0.066(15) Uiso 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 0.01822(11) 0.03006(12) 0.01846(11) 0.000 0.00494(10) 0.000 C1 0.0152(14) 0.027(2) 0.0172(13) -0.0029(11) 0.0017(10) -0.0010(11) C2 0.0145(13) 0.0242(15) 0.0226(14) 0.0017(12) 0.0038(11) 0.0005(11) C3 0.018(2) 0.029(2) 0.021(2) 0.000 0.001(2) 0.000 C4 0.038(2) 0.029(2) 0.027(2) -0.0056(15) -0.005(2) -0.004(2) C5 0.026(2) 0.027(2) 0.036(2) 0.0062(14) 0.0022(14) 0.0046(13) C6 0.019(2) 0.050(3) 0.034(2) 0.000 -0.007(2) 0.000 C7 0.026(2) 0.075(3) 0.054(2) -0.012(2) 0.007(2) -0.017(2) C8 0.060(3) 0.033(2) 0.072(3) -0.009(2) 0.035(3) -0.014(2) C9 0.064(3) 0.045(3) 0.058(3) 0.028(2) 0.027(2) 0.021(2) C10 0.040(2) 0.106(4) 0.028(2) 0.023(2) 0.002(2) 0.018(2) _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 C10 2.565(4) 7_575 no Sm1 C10 2.565(4) . yes Sm1 C9 2.580(4) . yes Sm1 C9 2.580(4) 7_575 no Sm1 C8 2.594(4) . yes Sm1 C8 2.594(4) 7_575 no Sm1 C7 2.615(4) . yes Sm1 C7 2.615(4) 7_575 no Sm1 C1 2.639(3) 7_575 no Sm1 C1 2.639(3) . yes Sm1 C2 2.673(3) 7_575 no Sm1 C2 2.673(3) . yes Sm1 C3 2.691(4) . yes Sm1 Cnt1 2.374 . yes Sm1 Cnt2 1.838 . yes C1 C2 1.414(4) . yes C1 C1 1.421(6) 7_575 yes C1 C4 1.506(4) . yes C2 C3 1.418(4) . yes C2 C5 1.508(4) . yes C3 C2 1.418(4) 7_575 no C3 C6 1.505(6) . yes C4 H1A 0.88(4) . no C4 H1B 0.85(5) . no C4 H1C 0.79(5) . no C5 H5A 0.88(4) . no C5 H5B 0.96(5) . no C5 H5C 0.94(4) . no C6 H6A 0.94(6) . no C6 H6B 0.93(4) . no C7 C8 1.392(7) . no C7 C7 1.414(10) 7_575 yes C7 H7 1.06(5) . no C8 C9 1.387(8) . yes C8 H8 0.80(5) . no C9 C10 1.390(7) . yes C9 H9 0.88(6) . no C10 C10 1.407(11) 7_575 yes C10 H10 0.81(5) . no loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag Cnt1 Sm1 Cnt2 164.3 . . yes C10 Sm1 C10 31.8(3) 7_575 . no C10 Sm1 C9 60.3(2) 7_575 . no C10 Sm1 C9 31.3(2) . . no C10 Sm1 C9 31.3(2) 7_575 7_575 no C10 Sm1 C9 60.3(2) . 7_575 no C9 Sm1 C9 81.7(2) . 7_575 no C10 Sm1 C8 81.4(2) 7_575 . no C10 Sm1 C8 59.6(2) . . no C9 Sm1 C8 31.1(2) . . no C9 Sm1 C8 89.65(14) 7_575 . no C10 Sm1 C8 59.6(2) 7_575 7_575 no C10 Sm1 C8 81.4(2) . 7_575 no C9 Sm1 C8 89.65(14) . 7_575 no C9 Sm1 C8 31.1(2) 7_575 7_575 no C8 Sm1 C8 81.1(2) . 7_575 no C10 Sm1 C7 89.35(14) 7_575 . no C10 Sm1 C7 80.8(2) . . no C9 Sm1 C7 59.3(2) . . no C9 Sm1 C7 80.99(14) 7_575 . no C8 Sm1 C7 31.0(2) . . no C8 Sm1 C7 59.6(2) 7_575 . no C10 Sm1 C7 80.8(2) 7_575 7_575 no C10 Sm1 C7 89.35(14) . 7_575 no C9 Sm1 C7 80.99(14) . 7_575 no C9 Sm1 C7 59.3(2) 7_575 7_575 no C8 Sm1 C7 59.6(2) . 7_575 no C8 Sm1 C7 31.0(2) 7_575 7_575 no C7 Sm1 C7 31.4(2) . 7_575 no C10 Sm1 C1 132.44(12) 7_575 7_575 no C10 Sm1 C1 145.34(12) . 7_575 no C9 Sm1 C1 151.96(12) . 7_575 no C9 Sm1 C1 122.03(13) 7_575 7_575 no C8 Sm1 C1 145.63(13) . 7_575 no C8 Sm1 C1 118.39(12) 7_575 7_575 no C7 Sm1 C1 133.27(12) . 7_575 no C7 Sm1 C1 122.67(11) 7_575 7_575 no C10 Sm1 C1 145.34(12) 7_575 . no C10 Sm1 C1 132.44(12) . . no C9 Sm1 C1 122.03(13) . . no C9 Sm1 C1 151.96(12) 7_575 . no C8 Sm1 C1 118.39(12) . . no C8 Sm1 C1 145.63(13) 7_575 . no C7 Sm1 C1 122.67(11) . . no C7 Sm1 C1 133.27(12) 7_575 . no C1 Sm1 C1 31.24(13) 7_575 . no C10 Sm1 C2 102.45(12) 7_575 7_575 no C10 Sm1 C2 116.83(13) . 7_575 no C9 Sm1 C2 139.48(13) . 7_575 no C9 Sm1 C2 101.42(12) 7_575 7_575 no C8 Sm1 C2 164.54(12) . 7_575 no C8 Sm1 C2 113.90(12) 7_575 7_575 no C7 Sm1 C2 161.13(13) . 7_575 no C7 Sm1 C2 135.55(12) 7_575 7_575 no C1 Sm1 C2 30.87(8) 7_575 7_575 no C1 Sm1 C2 51.18(9) . 7_575 no C10 Sm1 C2 116.83(13) 7_575 . no C10 Sm1 C2 102.45(12) . . no C9 Sm1 C2 101.42(12) . . no C9 Sm1 C2 139.48(14) 7_575 . no C8 Sm1 C2 113.90(12) . . no C8 Sm1 C2 164.54(12) 7_575 . no C7 Sm1 C2 135.55(12) . . no C7 Sm1 C2 161.13(13) 7_575 . no C1 Sm1 C2 51.18(9) 7_575 . no C1 Sm1 C2 30.87(8) . . no C2 Sm1 C2 50.90(12) 7_575 . no C10 Sm1 C3 94.69(13) 7_575 . no C10 Sm1 C3 94.69(13) . . no C9 Sm1 C3 109.96(13) . . no C9 Sm1 C3 109.96(13) 7_575 . no C8 Sm1 C3 134.89(12) . . no C8 Sm1 C3 134.89(12) 7_575 . no C7 Sm1 C3 164.31(11) . . no C7 Sm1 C3 164.31(11) 7_575 . no C1 Sm1 C3 50.88(10) 7_575 . no C1 Sm1 C3 50.88(10) . . no C2 Sm1 C3 30.67(8) 7_575 . no C2 Sm1 C3 30.67(8) . . no C2 C1 C1 108.0(2) . 7_575 yes C2 C1 C4 126.6(3) . . yes C1 C1 C4 125.4(2) 7_575 . yes C2 C1 Sm1 75.9(2) . . no C1 C1 Sm1 74.38(6) 7_575 . no C4 C1 Sm1 114.8(2) . . no C1 C2 C3 107.9(3) . . yes C1 C2 C5 126.3(3) . . yes C3 C2 C5 125.8(3) . . yes C1 C2 Sm1 73.2(2) . . no C3 C2 Sm1 75.4(2) . . no C5 C2 Sm1 117.7(2) . . no C2 C3 C2 108.1(4) 7_575 . yes C2 C3 C6 125.9(2) 7_575 . no C2 C3 C6 125.9(2) . . yes C2 C3 Sm1 74.0(2) 7_575 . no C2 C3 Sm1 74.0(2) . . no C6 C3 Sm1 119.4(3) . . no C1 C4 H1A 111.8(27) . . no C1 C4 H1B 105.6(35) . . no H1A C4 H1B 104.6(44) . . no C1 C4 H1C 114.7(37) . . no H1A C4 H1C 109.8(43) . . no H1B C4 H1C 109.7(49) . . no C2 C5 H5A 114.5(31) . . no C2 C5 H5B 112.5(26) . . no H5A C5 H5B 105.4(36) . . no C2 C5 H5C 111.0(25) . . no H5A C5 H5C 102.9(37) . . no H5B C5 H5C 110.0(36) . . no C3 C6 H6A 115.1(30) . . no C3 C6 H6B 110.7(25) . . no H6A C6 H6B 100.3(27) . . no C8 C7 C7 134.7(3) . 7_575 yes C8 C7 Sm1 73.7(2) . . no C7 C7 Sm1 74.31(11) 7_575 . no C8 C7 H7 114.3(31) . . no C7 C7 H7 110.5(31) 7_575 . no Sm1 C7 H7 127.6(27) . . no C9 C8 C7 135.3(4) . . yes C9 C8 Sm1 73.9(2) . . no C7 C8 Sm1 75.3(2) . . no C9 C8 H8 111.9(43) . . no C7 C8 H8 112.1(43) . . no Sm1 C8 H8 124.9(40) . . no C8 C9 C10 134.9(4) . . yes C8 C9 Sm1 75.0(3) . . no C10 C9 Sm1 73.7(2) . . no C8 C9 H9 115.3(38) . . no C10 C9 H9 109.0(38) . . no Sm1 C9 H9 124.4(38) . . no C9 C10 C10 135.1(3) . 7_575 yes C9 C10 Sm1 74.9(2) . . no C10 C10 Sm1 74.08(13) 7_575 . no C9 C10 H10 117.3(34) . . no C10 C10 H10 107.6(34) 7_575 . no Sm1 C10 H10 137.0(34) . . no _refine_diff_density_max 0.529 _refine_diff_density_min -0.471 _refine_diff_density_rms 0.087