# CIF produced by WinGX routine CIF_UPDATE # Created on 2002-02-16 at 19:54:49 # Using CIFtbx version 2.6.2 16 Jun 1998 # CIF File relative to teh manuscript JA0297640 # # Dictionary name : cif_core.dic # Dictionary vers : 2.2 # Request file : C:\Programmi\Wingx\files\archive.dat # CIF files read : ybnaf data_ybnaf _audit_creation_date 2002-02-16T19:54:49-00:00 _audit_creation_method 'WinGX routine CIF_UPDATE' _audit_conform_dict_name cif_core.dic _audit_conform_dict_version 2.2 _audit_conform_dict_location ftp://ftp.iucr.org/pub/cif_core.dic _publ_requested_category FM #----------------------------------------------------------------------------# # CHEMICAL INFORMATION # #----------------------------------------------------------------------------# _chemical_name_systematic ; Ytterbium(iii)trisodiumtris-(S)-1,1'-bis(2-naphtoate) tetrahydrofurane solvate ; _chemical_formula_iupac 'Yb Na3 (C20 H12 O2)3.6(C4 H8 O)' _chemical_formula_moiety 'C84 H84 Na3 O12 Yb' _chemical_formula_sum 'C84 H84 Na3 O12 Yb' _chemical_formula_weight 1527.52 #----------------------------------------------------------------------------# # UNIT CELL INFORMATION # #----------------------------------------------------------------------------# _symmetry_cell_setting Hexagonal _symmetry_space_group_name_H-M P6(3) loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' '-y, x-y, z' 'y, -x+y, z+1/2' '-x+y, -x, z' 'x-y, x, z+1/2' _cell_length_a 15.2860(10) _cell_length_b 15.2860(10) _cell_length_c 18.709(2) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 3785.9(5) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 40 _cell_measurement_theta_min 7.54 _cell_measurement_theta_max 12.06 #----------------------------------------------------------------------------# # CRYSTAL INFORMATION # #----------------------------------------------------------------------------# _exptl_crystal_description 'Hexagonal prism' _exptl_crystal_colour Colorless _exptl_crystal_size_max 0.33 _exptl_crystal_size_mid 0.24 _exptl_crystal_size_min 0.2 _exptl_crystal_density_diffrn 1.34 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1574 loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist 1 0 0 0.11 -1 0 0 0.11 0 1 0 0.105 0 -1 0 0.105 1 -1 0 0.1 -1 1 0 0.1 0 0 1 0.165 0 0 -1 0.165 _exptl_special_details ; ? ; #----------------------------------------------------------------------------# # ABSORPTION CORRECTION # #----------------------------------------------------------------------------# _exptl_absorpt_coefficient_mu 1.313 _exptl_absorpt_correction_type integration _exptl_absorpt_process_details 'Bruker AXS SHELXTL VER.5.1 (1998)' _exptl_absorpt_correction_T_min 0.7360 _exptl_absorpt_correction_T_max 0.7956 #----------------------------------------------------------------------------# # DATA COLLECTION # #----------------------------------------------------------------------------# _diffrn_ambient_temperature 298(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_monochromator graphite _diffrn_measurement_device 'Siemens P4' _diffrn_measurement_method '2\q/\w scans' _diffrn_standards_number 3 _diffrn_standards_interval_count 97 _diffrn_reflns_av_R_equivalents 0.0502 _diffrn_reflns_av_unetI/netI 0.0569 _diffrn_reflns_number 5672 _diffrn_reflns_limit_h_min -1 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 1 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 1 _diffrn_reflns_theta_min 2.18 _diffrn_reflns_theta_max 25 _diffrn_reflns_theta_full 25 _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _reflns_number_total 2459 _reflns_number_gt 1604 _reflns_threshold_expression >2sigma(I) #----------------------------------------------------------------------------# # COMPUTER PROGRAMS USED # #----------------------------------------------------------------------------# _computing_data_collection 'Siemens XSCANS' _computing_cell_refinement 'Siemens XSCANS' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'WINGX-1.64 (Farrugia, 2001)' #----------------------------------------------------------------------------# # REFINEMENT INFORMATION # #----------------------------------------------------------------------------# _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^)+(0.0427P)^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_number_reflns 2459 _refine_ls_number_parameters 276 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0789 _refine_ls_R_factor_gt 0.0395 _refine_ls_wR_factor_ref 0.0925 _refine_ls_wR_factor_gt 0.0801 _refine_ls_goodness_of_fit_ref 1.037 _refine_ls_restrained_S_all 1.037 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.001 _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.02(3) _refine_diff_density_max 0.58 _refine_diff_density_min -0.232 _refine_diff_density_rms 0.062 #----------------------------------------------------------------------------# # ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS # #----------------------------------------------------------------------------# 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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Yb Yb -0.385 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 Yb Yb 0 0 0.02033(10) 0.04890(16) Uani 1 3 d S . . Na Na 0.2101(4) 0.2387(4) -0.0077(4) 0.100(2) Uani 1 1 d . . . O1 O 0.1416(6) 0.0764(5) -0.0442(5) 0.052(2) Uani 1 1 d . . . C1 C 0.1782(7) 0.0228(7) -0.0740(6) 0.056(2) Uani 1 1 d . . . C2 C 0.1621(8) 0.0072(7) -0.1489(6) 0.060(3) Uani 1 1 d . . . H2 H 0.128 0.0341 -0.1735 0.078 Uiso 1 1 calc R . . C3 C 0.1964(8) -0.0470(9) -0.1846(6) 0.076(3) Uani 1 1 d . . . H3 H 0.1868 -0.0551 -0.2337 0.099 Uiso 1 1 calc R . . C4 C 0.2455(8) -0.0909(8) -0.1502(7) 0.070(3) Uani 1 1 d . . . C5 C 0.2782(9) -0.1502(9) -0.1891(8) 0.090(4) Uani 1 1 d . . . H5 H 0.2671 -0.1602 -0.238 0.117 Uiso 1 1 calc R . . C6 C 0.3261(9) -0.1916(9) -0.1526(10) 0.095(4) Uani 1 1 d . . . H6 H 0.3512 -0.2266 -0.1779 0.123 Uiso 1 1 calc R . . C7 C 0.3384(8) -0.1830(9) -0.0782(9) 0.091(4) Uani 1 1 d . . . H7 H 0.3678 -0.2157 -0.0549 0.119 Uiso 1 1 calc R . . C8 C 0.3073(7) -0.1263(7) -0.0391(7) 0.068(3) Uani 1 1 d . . . H8 H 0.3167 -0.1207 0.0102 0.088 Uiso 1 1 calc R . . C9 C 0.2606(7) -0.0761(7) -0.0740(6) 0.062(3) Uani 1 1 d . . . C10 C 0.2295(8) -0.0160(7) -0.0361(6) 0.051(2) Uani 1 1 d . . . O2 O 0.0775(5) -0.0739(6) 0.0692(5) 0.051(2) Uani 1 1 d . . . C11 C 0.1736(9) -0.0251(8) 0.0889(6) 0.056(2) Uani 1 1 d . . . C12 C 0.1974(10) -0.0051(9) 0.1642(7) 0.074(3) Uani 1 1 d . . . H12 H 0.1448 -0.0266 0.197 0.097 Uiso 1 1 calc R . . C13 C 0.2928(10) 0.0436(9) 0.1880(7) 0.083(3) Uani 1 1 d . . . H13 H 0.3056 0.0534 0.2368 0.108 Uiso 1 1 calc R . . C14 C 0.3729(9) 0.0795(8) 0.1398(7) 0.071(3) Uani 1 1 d . . . C15 C 0.4774(10) 0.1361(10) 0.1633(9) 0.096(4) Uani 1 1 d . . . H15 H 0.4917 0.1469 0.2118 0.125 Uiso 1 1 calc R . . C16 C 0.5564(10) 0.1743(11) 0.1144(11) 0.112(6) Uani 1 1 d . . . H16 H 0.623 0.2096 0.1303 0.146 Uiso 1 1 calc R . . C17 C 0.5364(10) 0.1599(10) 0.0443(8) 0.096(5) Uani 1 1 d . . . H17 H 0.5892 0.1868 0.0116 0.125 Uiso 1 1 calc R . . C18 C 0.4371(6) 0.1051(7) 0.0199(12) 0.079(3) Uani 1 1 d . . . H18 H 0.4258 0.0961 -0.0291 0.103 Uiso 1 1 calc R . . C19 C 0.3555(7) 0.0639(7) 0.0647(6) 0.057(2) Uani 1 1 d . . . C20 C 0.2514(9) 0.0060(9) 0.0417(6) 0.053(3) Uani 1 1 d . . . O3 O 0.3388(8) 0.3080(7) -0.0950(8) 0.154(6) Uani 1 1 d . . . C21 C 0.3904(18) 0.2584(17) -0.1352(13) 0.165(8) Uiso 1 1 d . . . H21A H 0.4115 0.2237 -0.1021 0.215 Uiso 1 1 calc R . . H21B H 0.3447 0.2102 -0.17 0.215 Uiso 1 1 calc R . . C22 C 0.4689(17) 0.3327(16) -0.1670(16) 0.204(13) Uani 1 1 d . . . H22A H 0.4647 0.3175 -0.2176 0.265 Uiso 1 1 calc R . . H22B H 0.5293 0.3348 -0.1488 0.265 Uiso 1 1 calc R . . C23 C 0.4796(14) 0.4242(16) -0.1595(13) 0.152(8) Uani 1 1 d . . . H23A H 0.4778 0.4521 -0.2057 0.198 Uiso 1 1 calc R . . H23B H 0.5431 0.4697 -0.1363 0.198 Uiso 1 1 calc R . . C24 C 0.3932(14) 0.4092(10) -0.1147(12) 0.144(7) Uani 1 1 d . . . H24A H 0.4175 0.4515 -0.0724 0.187 Uiso 1 1 calc R . . H24B H 0.3503 0.4275 -0.1414 0.187 Uiso 1 1 calc R . . O4 O 0.3003(10) 0.3661(10) 0.0746(8) 0.163(6) Uani 1 1 d . . . C25 C 0.354(2) 0.469(2) 0.0728(15) 0.188(10) Uiso 1 1 d . . . H25A H 0.3185 0.4938 0.0432 0.245 Uiso 1 1 calc R . . H25B H 0.4197 0.4917 0.0522 0.245 Uiso 1 1 calc R . . C26 C 0.365(3) 0.510(3) 0.1476(18) 0.266(17) Uiso 1 1 d . . . H26A H 0.4343 0.5468 0.1636 0.345 Uiso 1 1 calc R . . H26B H 0.3319 0.5494 0.1544 0.345 Uiso 1 1 calc R . . C27 C 0.308(3) 0.409(3) 0.179(2) 0.30(2) Uiso 1 1 d . . . H27A H 0.2367 0.3869 0.1782 0.39 Uiso 1 1 calc R . . H27B H 0.3286 0.4113 0.2281 0.39 Uiso 1 1 calc R . . C28 C 0.327(3) 0.328(3) 0.1351(17) 0.245(16) Uiso 1 1 d . . . H28A H 0.3967 0.3421 0.1353 0.318 Uiso 1 1 calc R . . H28B H 0.2802 0.2575 0.1462 0.318 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 Yb 0.04014(17) 0.04014(17) 0.0664(3) 0 0 0.02007(9) Na 0.077(3) 0.058(2) 0.145(6) -0.006(3) 0.036(4) 0.018(2) O1 0.046(4) 0.048(4) 0.064(5) 0.001(4) 0.001(4) 0.025(3) C1 0.047(5) 0.045(5) 0.069(7) -0.004(5) 0.013(5) 0.019(4) C2 0.058(6) 0.065(6) 0.059(6) 0.004(5) 0.008(5) 0.032(5) C3 0.067(7) 0.081(8) 0.070(8) -0.010(6) 0.006(6) 0.030(6) C4 0.051(6) 0.057(6) 0.093(9) -0.019(6) 0.008(6) 0.019(5) C5 0.074(8) 0.069(7) 0.113(9) -0.019(7) 0.025(7) 0.026(7) C6 0.076(8) 0.067(7) 0.153(14) -0.017(9) 0.021(9) 0.046(7) C7 0.054(6) 0.075(7) 0.141(13) -0.028(8) -0.007(8) 0.029(6) C8 0.050(5) 0.057(5) 0.109(9) -0.009(6) 0.000(6) 0.036(4) C9 0.042(5) 0.055(5) 0.089(8) 0.002(5) 0.013(5) 0.025(4) C10 0.038(5) 0.045(5) 0.067(7) -0.008(5) -0.007(5) 0.019(4) O2 0.043(4) 0.054(5) 0.057(5) -0.002(4) -0.005(4) 0.026(3) C11 0.062(7) 0.045(6) 0.068(6) 0.002(5) -0.003(6) 0.033(6) C12 0.086(9) 0.085(8) 0.070(8) -0.013(7) -0.003(7) 0.057(7) C13 0.093(9) 0.092(8) 0.074(7) -0.021(7) -0.025(7) 0.054(8) C14 0.061(6) 0.064(6) 0.090(9) -0.018(6) -0.026(6) 0.033(5) C15 0.069(8) 0.088(9) 0.121(11) -0.038(8) -0.048(8) 0.032(7) C16 0.057(8) 0.079(9) 0.184(18) -0.035(11) -0.040(10) 0.023(7) C17 0.062(7) 0.088(8) 0.121(14) -0.017(8) -0.002(7) 0.025(6) C18 0.052(5) 0.068(5) 0.110(8) 0.007(12) -0.013(12) 0.024(4) C19 0.046(5) 0.044(5) 0.078(7) -0.003(5) -0.006(5) 0.020(4) C20 0.055(7) 0.052(6) 0.059(8) 0.008(5) -0.002(5) 0.033(5) O3 0.116(8) 0.072(6) 0.204(14) 0.008(8) 0.075(9) -0.005(6) C22 0.140(18) 0.126(17) 0.30(3) 0.02(2) 0.12(2) 0.030(15) C23 0.118(14) 0.124(15) 0.19(2) 0.035(16) 0.058(14) 0.043(12) C24 0.160(17) 0.072(9) 0.184(18) 0.013(11) 0.030(16) 0.045(11) O4 0.149(10) 0.112(9) 0.127(10) 0.007(9) -0.036(9) -0.010(8) #----------------------------------------------------------------------------# # MOLECULAR GEOMETRY # #----------------------------------------------------------------------------# _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 Yb O2 2.203(8) 3 ? Yb O2 2.203(8) 5 ? Yb O2 2.203(8) . ? Yb O1 2.231(8) . ? Yb O1 2.231(8) 5 ? Yb O1 2.231(8) 3 ? Yb C1 3.116(9) 5 ? Yb C1 3.116(9) 3 ? Yb C1 3.116(9) . ? Yb C11 3.140(10) 3 ? Yb C11 3.140(10) 5 ? Yb C11 3.140(10) . ? Na O1 2.263(9) . ? Na O4 2.320(14) . ? Na O2 2.327(10) 3 ? Na O3 2.361(13) . ? Na C10 3.066(11) 3 ? Na C28 3.12(3) . ? O1 C1 1.325(12) . ? C1 C10 1.392(15) . ? C1 C2 1.422(15) . ? C2 C3 1.356(14) . ? C3 C4 1.389(16) . ? C4 C5 1.433(15) . ? C4 C9 1.444(16) . ? C5 C6 1.365(19) . ? C6 C7 1.40(2) . ? C7 C8 1.389(15) . ? C8 C9 1.439(13) . ? C9 C10 1.418(14) . ? C10 C20 1.493(17) . ? C10 Na 3.066(11) 5 ? O2 C11 1.325(13) . ? O2 Na 2.327(10) 5 ? C11 C20 1.362(15) . ? C11 C12 1.449(16) . ? C12 C13 1.339(17) . ? C13 C14 1.393(17) . ? C14 C19 1.428(16) . ? C14 C15 1.453(15) . ? C15 C16 1.39(2) . ? C16 C17 1.340(19) . ? C17 C18 1.393(17) . ? C18 C19 1.367(18) . ? C19 C20 1.447(15) . ? O3 C24 1.390(16) . ? O3 C21 1.54(2) . ? C21 C22 1.31(3) . ? C22 C23 1.33(3) . ? C23 C24 1.48(2) . ? O4 C25 1.36(3) . ? O4 C28 1.43(3) . ? C25 C26 1.51(3) . ? C26 C27 1.46(5) . ? C27 C28 1.63(4) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O2 Yb O2 104.0(3) 3 5 ? O2 Yb O2 104.0(3) 3 . ? O2 Yb O2 104.0(3) 5 . ? O2 Yb O1 79.7(3) 3 . ? O2 Yb O1 171.6(4) 5 . ? O2 Yb O1 82.2(3) . . ? O2 Yb O1 171.6(4) 3 5 ? O2 Yb O1 82.2(3) 5 5 ? O2 Yb O1 79.7(3) . 5 ? O1 Yb O1 93.5(3) . 5 ? O2 Yb O1 82.2(3) 3 3 ? O2 Yb O1 79.7(3) 5 3 ? O2 Yb O1 171.6(4) . 3 ? O1 Yb O1 93.5(3) . 3 ? O1 Yb O1 93.5(3) 5 3 ? O2 Yb C1 156.9(3) 3 5 ? O2 Yb C1 68.2(3) 5 5 ? O2 Yb C1 99.0(3) . 5 ? O1 Yb C1 105.5(3) . 5 ? O1 Yb C1 21.5(3) 5 5 ? O1 Yb C1 75.1(3) 3 5 ? O2 Yb C1 68.2(3) 3 3 ? O2 Yb C1 99.0(3) 5 3 ? O2 Yb C1 156.9(3) . 3 ? O1 Yb C1 75.1(3) . 3 ? O1 Yb C1 105.5(3) 5 3 ? O1 Yb C1 21.5(3) 3 3 ? C1 Yb C1 91.1(3) 5 3 ? O2 Yb C1 99.0(3) 3 . ? O2 Yb C1 156.9(3) 5 . ? O2 Yb C1 68.2(3) . . ? O1 Yb C1 21.5(3) . . ? O1 Yb C1 75.1(3) 5 . ? O1 Yb C1 105.5(3) 3 . ? C1 Yb C1 91.1(3) 5 . ? C1 Yb C1 91.1(3) 3 . ? O2 Yb C11 20.5(3) 3 3 ? O2 Yb C11 86.4(3) 5 3 ? O2 Yb C11 119.3(3) . 3 ? O1 Yb C11 95.6(3) . 3 ? O1 Yb C11 159.9(3) 5 3 ? O1 Yb C11 68.1(3) 3 3 ? C1 Yb C11 138.5(2) 5 3 ? C1 Yb C11 60.0(3) 3 3 ? C1 Yb C11 116.5(2) . 3 ? O2 Yb C11 119.3(3) 3 5 ? O2 Yb C11 20.5(3) 5 5 ? O2 Yb C11 86.4(3) . 5 ? O1 Yb C11 159.9(3) . 5 ? O1 Yb C11 68.1(3) 5 5 ? O1 Yb C11 95.6(3) 3 5 ? C1 Yb C11 60.0(3) 5 5 ? C1 Yb C11 116.5(2) 3 5 ? C1 Yb C11 138.5(2) . 5 ? C11 Yb C11 104.4(3) 3 5 ? O2 Yb C11 86.4(3) 3 . ? O2 Yb C11 119.3(3) 5 . ? O2 Yb C11 20.5(3) . . ? O1 Yb C11 68.1(3) . . ? O1 Yb C11 95.6(3) 5 . ? O1 Yb C11 159.9(3) 3 . ? C1 Yb C11 116.5(2) 5 . ? C1 Yb C11 138.5(2) 3 . ? C1 Yb C11 60.0(3) . . ? C11 Yb C11 104.4(3) 3 . ? C11 Yb C11 104.4(3) 5 . ? O1 Na O4 151.1(6) . . ? O1 Na O2 76.5(2) . 3 ? O4 Na O2 93.2(5) . 3 ? O1 Na O3 96.3(4) . . ? O4 Na O3 94.1(5) . . ? O2 Na O3 172.5(4) 3 . ? O1 Na C10 93.4(3) . 3 ? O4 Na C10 105.4(5) . 3 ? O2 Na C10 61.5(3) 3 3 ? O3 Na C10 117.9(5) . 3 ? O1 Na C28 125.8(8) . . ? O4 Na C28 25.3(7) . . ? O2 Na C28 82.8(7) 3 . ? O3 Na C28 103.2(7) . . ? C10 Na C28 119.1(7) 3 . ? O1 Na Yb 38.7(2) . . ? O4 Na Yb 128.9(4) . . ? O2 Na Yb 38.3(2) 3 . ? O3 Na Yb 134.2(4) . . ? C10 Na Yb 70.2(2) 3 . ? C28 Na Yb 110.7(7) . . ? C1 O1 Yb 120.3(6) . . ? C1 O1 Na 134.2(6) . . ? Yb O1 Na 102.0(4) . . ? O1 C1 C10 123.4(10) . . ? O1 C1 C2 115.3(10) . . ? C10 C1 C2 121.2(10) . . ? O1 C1 Yb 38.2(4) . . ? C10 C1 Yb 108.1(7) . . ? C2 C1 Yb 118.1(7) . . ? C3 C2 C1 119.9(11) . . ? C2 C3 C4 122.4(11) . . ? C3 C4 C5 121.0(12) . . ? C3 C4 C9 117.7(10) . . ? C5 C4 C9 121.4(12) . . ? C6 C5 C4 118.5(13) . . ? C5 C6 C7 122.1(12) . . ? C8 C7 C6 120.7(13) . . ? C7 C8 C9 120.6(12) . . ? C10 C9 C8 122.3(10) . . ? C10 C9 C4 121.1(10) . . ? C8 C9 C4 116.7(10) . . ? C1 C10 C9 117.6(10) . . ? C1 C10 C20 120.7(11) . . ? C9 C10 C20 121.6(11) . . ? C1 C10 Na 89.8(6) . 5 ? C9 C10 Na 87.6(6) . 5 ? C20 C10 Na 93.1(7) . 5 ? C11 O2 Yb 123.8(7) . . ? C11 O2 Na 116.5(7) . 5 ? Yb O2 Na 100.8(3) . 5 ? O2 C11 C20 123.0(11) . . ? O2 C11 C12 118.7(11) . . ? C20 C11 C12 118.3(11) . . ? O2 C11 Yb 35.7(5) . . ? C20 C11 Yb 109.6(7) . . ? C12 C11 Yb 120.6(8) . . ? C13 C12 C11 121.9(12) . . ? C12 C13 C14 120.1(11) . . ? C13 C14 C19 121.1(10) . . ? C13 C14 C15 121.9(12) . . ? C19 C14 C15 117.0(12) . . ? C16 C15 C14 121.2(14) . . ? C17 C16 C15 119.7(13) . . ? C16 C17 C18 120.7(16) . . ? C19 C18 C17 123.0(18) . . ? C18 C19 C14 118.4(12) . . ? C18 C19 C20 124.8(12) . . ? C14 C19 C20 116.8(11) . . ? C11 C20 C19 121.4(11) . . ? C11 C20 C10 119.7(11) . . ? C19 C20 C10 118.8(11) . . ? C24 O3 C21 104.5(14) . . ? C24 O3 Na 125.7(12) . . ? C21 O3 Na 129.4(11) . . ? C22 C21 O3 105.6(19) . . ? C21 C22 C23 116(2) . . ? C22 C23 C24 105.4(17) . . ? O3 C24 C23 108.2(15) . . ? C25 O4 C28 111(2) . . ? C25 O4 Na 135.5(16) . . ? C28 O4 Na 110.7(17) . . ? O4 C25 C26 109(3) . . ? C27 C26 C25 93(3) . . ? C26 C27 C28 112(3) . . ? O4 C28 C27 83(2) . . ? O4 C28 Na 44.0(12) . . ? C27 C28 Na 119(2) . . ? #===END