Supplementary Material (ESI) for Chemical Communications This journal is (c) The Royal Society of Chemistry 2003 data_global _journal_coden_Cambridge 182 _publ_contact_author_name 'Professor Jacek Klinowski' _publ_contact_author_address ; Department of Chemistry University of Cambridge Lensfield Road Cambridge CB2 1EW United Kingdom ; _publ_contact_author_email jk18@cam.ac.uk _publ_contact_author_fax '+44 1223 336362' _publ_contact_author_phone '+44 1224 336514' loop_ _publ_author_name _publ_author_address 'Almeida Paz, Filipe A.' ; Department of Chemistry University of Cambridge Lensfield Road Cambridge CB2 1EW United Kingdom ; 'Klinowski, Jacek' ; Department of Chemistry University of Cambridge Lensfield Road Cambridge CB2 1EW United Kingdom ; _publ_requested_journal 'Chemical Communications' _publ_section_title ; Novel 5-Connected Ytterbium-Organic Framework with an Unusual 4652 Topology ; data_cumof9 _database_code_CSD 205337 _audit_creation_method 'SHELXL-97 plus manual editing' _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety '(C12 H6 O4 2-)3, (Yb 3+)2, (H2 O)3' _chemical_formula_sum 'C36 H24 O15 Yb2' _chemical_formula_weight 1042.63 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 Monoclinic _symmetry_space_group_name_H-M C2/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 23.2842(7) _cell_length_b 8.2568(2) _cell_length_c 17.5010(6) _cell_angle_alpha 90.00 _cell_angle_beta 97.836(1) _cell_angle_gamma 90.00 _cell_volume 3333.20(17) _cell_formula_units_Z 4 _cell_measurement_temperature 180(2) _cell_measurement_reflns_used 6651 _cell_measurement_theta_min 1.00 _cell_measurement_theta_max 27.48 _exptl_crystal_description Needle _exptl_crystal_colour Colourless _exptl_crystal_size_max 0.10 _exptl_crystal_size_mid 0.02 _exptl_crystal_size_min 0.02 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.078 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2000 _exptl_absorpt_coefficient_mu 5.654 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.781 _exptl_absorpt_correction_T_max 0.896 _exptl_absorpt_process_details 'Sortav Blessing (1995)' _exptl_special_details ; Hydrogen atoms omitted from water molecules - atom sites are 24 H atoms per cell short compared with empirical formula. ; _diffrn_ambient_temperature 180(2) _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 'Nonius KappaCCD' _diffrn_measurement_method 'Thin slice \w and \f scans' _diffrn_standards_number 0 _diffrn_reflns_number 9531 _diffrn_reflns_av_R_equivalents 0.0511 _diffrn_reflns_av_sigmaI/netI 0.0609 _diffrn_reflns_limit_h_min -29 _diffrn_reflns_limit_h_max 30 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 3.53 _diffrn_reflns_theta_max 27.51 _reflns_number_total 3811 _reflns_number_gt 3136 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'Collect (Nonius 1998)' _computing_cell_refinement 'HKL Scalepack (Otwinowski & Minor 1997)' _computing_data_reduction ; HKL Denzo and Scalepack (Otwinowski & Minor 1997) ; _computing_structure_solution 'SIR-92 (Altomare et al., 1994)' _computing_structure_refinement 'SHELXTL (Bruker, 2001)' _computing_molecular_graphics 'SHELXTL (Bruker, 2001)' _computing_publication_material 'SHELXTL (Bruker, 2001)' _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^)+(0.0294P)^2^+3.4320P] 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 no _refine_ls_number_reflns 3811 _refine_ls_number_parameters 251 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0504 _refine_ls_R_factor_gt 0.0340 _refine_ls_wR_factor_ref 0.0792 _refine_ls_wR_factor_gt 0.0726 _refine_ls_goodness_of_fit_ref 1.075 _refine_ls_restrained_S_all 1.075 _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 Yb1 Yb 0.5000 -0.18531(3) 0.2500 0.01858(10) Uani 1 2 d S . . Yb2 Yb 0.5000 0.0000 0.0000 0.01983(10) Uani 1 2 d S . . O111 O 0.06522(15) 0.3029(5) 0.1727(2) 0.0338(9) Uani 1 1 d . . . O112 O 0.08373(14) 0.4423(5) 0.0710(2) 0.0307(8) Uani 1 1 d . . . O121 O 0.44852(16) 0.0387(5) 0.2075(2) 0.0373(9) Uani 1 1 d . . . O122 O 0.46286(15) 0.1273(5) 0.0921(2) 0.0355(9) Uani 1 1 d . . . C11 C 0.0993(2) 0.3530(6) 0.1289(3) 0.0239(11) Uani 1 1 d . . . C12 C 0.4324(2) 0.1142(6) 0.1467(3) 0.0251(11) Uani 1 1 d . . . C13 C 0.2771(2) 0.2001(5) 0.1754(3) 0.0217(10) Uani 1 1 d . . . C14 C 0.2356(2) 0.1468(6) 0.2225(3) 0.0247(11) Uani 1 1 d . . . H14A H 0.2473 0.0773 0.2650 0.030 Uiso 1 1 calc R . . C15 C 0.1791(2) 0.1943(6) 0.2072(3) 0.0252(11) Uani 1 1 d . . . H15A H 0.1514 0.1547 0.2379 0.030 Uiso 1 1 calc R . . C16 C 0.1614(2) 0.3032(6) 0.1454(3) 0.0203(10) Uani 1 1 d . . . C17 C 0.20095(19) 0.3591(6) 0.1004(3) 0.0190(10) Uani 1 1 d . . . H17A H 0.1888 0.4328 0.0597 0.023 Uiso 1 1 calc R . . C18 C 0.2598(2) 0.3086(5) 0.1137(3) 0.0184(10) Uani 1 1 d . . . C19 C 0.3006(2) 0.3582(6) 0.0657(3) 0.0230(10) Uani 1 1 d . . . H19A H 0.2894 0.4330 0.0251 0.028 Uiso 1 1 calc R . . C110 C 0.3562(2) 0.2995(5) 0.0770(3) 0.0229(11) Uani 1 1 d . . . H11A H 0.3829 0.3323 0.0436 0.027 Uiso 1 1 calc R . . C111 C 0.3739(2) 0.1909(5) 0.1376(3) 0.0194(10) Uani 1 1 d . . . C112 C 0.3351(2) 0.1443(6) 0.1869(3) 0.0229(10) Uani 1 1 d . . . H11B H 0.3475 0.0740 0.2288 0.027 Uiso 1 1 calc R . . O211 O 0.42959(15) -0.2586(5) 0.14755(19) 0.0305(8) Uani 1 1 d . . . O212 O 0.45985(14) -0.2260(4) 0.03316(19) 0.0244(7) Uani 1 1 d . . . C21 C 0.4198(2) -0.2477(6) 0.0758(3) 0.0215(10) Uani 1 1 d . . . C23 C 0.2449(2) -0.2704(5) -0.0399(2) 0.0197(10) Uani 1 1 d . . . C24 C 0.2918(2) -0.3043(6) -0.0795(3) 0.0230(11) Uani 1 1 d . . . H24A H 0.2845 -0.3323 -0.1326 0.028 Uiso 1 1 calc R . . C25 C 0.3476(2) -0.2983(5) -0.0438(3) 0.0231(11) Uani 1 1 d . . . H25A H 0.3788 -0.3193 -0.0722 0.028 Uiso 1 1 calc R . . C26 C 0.3591(2) -0.2602(5) 0.0367(2) 0.0195(10) Uani 1 1 d . . . C27 C 0.3137(2) -0.2271(5) 0.0764(3) 0.0195(10) Uani 1 1 d . . . H27 H 0.3214 -0.2019 0.1298 0.023 Uiso 1 1 calc R . . O11 O 0.5000 -0.4643(8) 0.2500 0.069(2) Uani 1 2 d S . . O1W O 0.5555(4) -0.6752(9) 0.1817(4) 0.039(2) Uani 0.50 1 d P . . O1W' O 0.5232(6) -0.5178(12) 0.0811(8) 0.092(4) Uani 0.50 1 d P . . 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 0.01187(15) 0.02759(17) 0.01603(15) 0.000 0.00103(11) 0.000 Yb2 0.01094(16) 0.02353(18) 0.02519(18) 0.00273(11) 0.00309(12) 0.00269(11) O111 0.0137(18) 0.067(3) 0.0217(19) -0.0026(17) 0.0051(15) 0.0017(18) O112 0.0136(17) 0.038(2) 0.039(2) 0.0089(18) -0.0018(16) 0.0057(17) O121 0.024(2) 0.044(2) 0.043(2) 0.0013(19) 0.0002(18) 0.0156(19) O122 0.0228(19) 0.045(2) 0.040(2) -0.0119(18) 0.0072(17) 0.0086(19) C11 0.016(2) 0.030(3) 0.026(3) -0.009(2) 0.002(2) -0.001(2) C12 0.019(2) 0.023(3) 0.032(3) -0.007(2) -0.001(2) -0.001(2) C13 0.021(3) 0.020(2) 0.023(3) -0.0038(18) 0.002(2) 0.003(2) C14 0.021(3) 0.032(3) 0.021(2) 0.004(2) 0.003(2) 0.002(2) C15 0.023(3) 0.036(3) 0.018(2) -0.003(2) 0.008(2) -0.001(2) C16 0.014(2) 0.031(3) 0.015(2) -0.0052(18) 0.0014(19) 0.005(2) C17 0.015(2) 0.021(2) 0.021(2) 0.0002(19) 0.0001(18) 0.003(2) C18 0.014(2) 0.018(2) 0.023(2) -0.0044(18) 0.0026(19) 0.0009(19) C19 0.020(2) 0.022(2) 0.027(3) 0.001(2) 0.001(2) 0.003(2) C110 0.014(2) 0.023(2) 0.033(3) 0.001(2) 0.007(2) 0.001(2) C111 0.010(2) 0.021(2) 0.026(3) -0.0038(18) -0.0045(19) 0.0036(19) C112 0.019(2) 0.026(3) 0.023(2) -0.001(2) -0.002(2) 0.003(2) O211 0.0184(18) 0.048(2) 0.0232(19) -0.0017(17) -0.0049(15) -0.0074(18) O212 0.0173(17) 0.0275(18) 0.0285(19) 0.0023(14) 0.0035(15) -0.0008(16) C21 0.016(2) 0.018(2) 0.029(3) -0.002(2) -0.003(2) 0.000(2) C23 0.020(2) 0.018(2) 0.020(2) 0.0030(19) 0.000(2) 0.000(2) C24 0.021(3) 0.030(3) 0.017(2) -0.0044(19) 0.000(2) -0.001(2) C25 0.020(3) 0.026(3) 0.024(3) 0.0010(19) 0.004(2) -0.001(2) C26 0.020(2) 0.021(2) 0.016(2) -0.0003(19) -0.0005(19) -0.002(2) C27 0.021(2) 0.024(2) 0.013(2) 0.0007(18) -0.0021(19) 0.001(2) O11 0.077(5) 0.035(3) 0.082(5) 0.000 -0.038(4) 0.000 O1W 0.037(5) 0.047(5) 0.035(5) 0.009(3) 0.007(4) -0.007(4) O1W' 0.088(9) 0.069(7) 0.108(10) -0.034(6) -0.022(8) 0.047(6) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Yb1 O111 2.169(3) 3_545 no Yb1 O111 2.169(3) 4_545 no Yb1 O121 2.273(4) 2_655 no Yb1 O121 2.273(4) . no Yb1 O11 2.303(6) . no Yb1 O211 2.338(3) 2_655 no Yb1 O211 2.338(3) . no Yb2 O122 2.198(3) 5_655 no Yb2 O122 2.198(3) . no Yb2 O212 2.200(3) 5_655 no Yb2 O212 2.200(3) . no Yb2 O112 2.216(3) 3_545 no Yb2 O112 2.216(3) 7 no Yb2 C21 3.179(5) 5_655 no Yb2 C21 3.179(5) . no O111 C11 1.246(6) . no O111 Yb1 2.169(3) 3_455 no O112 C11 1.266(6) . no O112 Yb2 2.216(3) 3_455 no O121 C12 1.247(6) . no O122 C12 1.271(6) . no C11 C16 1.494(7) . no C12 C111 1.490(6) . no C13 C112 1.414(7) . no C13 C18 1.419(6) . no C13 C14 1.424(7) . no C14 C15 1.364(7) . no C14 H14A 0.9500 . no C15 C16 1.423(7) . no C15 H15A 0.9500 . no C16 C17 1.370(6) . no C17 C18 1.421(6) . no C17 H17A 0.9500 . no C18 C19 1.412(6) . no C19 C110 1.370(7) . no C19 H19A 0.9500 . no C110 C111 1.408(7) . no C110 H11A 0.9500 . no C111 C112 1.386(7) . no C112 H11B 0.9500 . no O211 C21 1.249(5) . no O212 C21 1.284(6) . no C21 C26 1.488(6) . no C23 C24 1.399(7) . no C23 C23 1.424(9) 7_545 no C23 C27 1.425(6) 7_545 no C24 C25 1.365(7) . no C24 H24A 0.9500 . no C25 C26 1.433(6) . no C25 H25A 0.9500 . no C26 C27 1.370(6) . no C27 C23 1.425(6) 7_545 no C27 H27 0.9500 . 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 O111 Yb1 O111 174.9(2) 3_545 4_545 no O111 Yb1 O121 81.81(14) 3_545 2_655 no O111 Yb1 O121 102.43(14) 4_545 2_655 no O111 Yb1 O121 102.43(14) 3_545 . no O111 Yb1 O121 81.81(14) 4_545 . no O121 Yb1 O121 71.1(2) 2_655 . no O111 Yb1 O11 87.44(10) 3_545 . no O111 Yb1 O11 87.44(10) 4_545 . no O121 Yb1 O11 144.45(10) 2_655 . no O121 Yb1 O11 144.45(10) . . no O111 Yb1 O211 89.39(13) 3_545 2_655 no O111 Yb1 O211 89.29(13) 4_545 2_655 no O121 Yb1 O211 71.12(14) 2_655 2_655 no O121 Yb1 O211 138.14(14) . 2_655 no O11 Yb1 O211 75.00(9) . 2_655 no O111 Yb1 O211 89.29(13) 3_545 . no O111 Yb1 O211 89.39(13) 4_545 . no O121 Yb1 O211 138.14(14) 2_655 . no O121 Yb1 O211 71.12(14) . . no O11 Yb1 O211 75.00(9) . . no O211 Yb1 O211 150.00(19) 2_655 . no O122 Yb2 O122 180.00(19) 5_655 . no O122 Yb2 O212 89.34(14) 5_655 5_655 no O122 Yb2 O212 90.66(14) . 5_655 no O122 Yb2 O212 90.66(14) 5_655 . no O122 Yb2 O212 89.34(14) . . no O212 Yb2 O212 180.0(2) 5_655 . no O122 Yb2 O112 84.51(14) 5_655 3_545 no O122 Yb2 O112 95.49(14) . 3_545 no O212 Yb2 O112 87.55(13) 5_655 3_545 no O212 Yb2 O112 92.45(13) . 3_545 no O122 Yb2 O112 95.49(14) 5_655 7 no O122 Yb2 O112 84.51(14) . 7 no O212 Yb2 O112 92.45(13) 5_655 7 no O212 Yb2 O112 87.55(13) . 7 no O112 Yb2 O112 180.0(3) 3_545 7 no O122 Yb2 C21 71.92(14) 5_655 5_655 no O122 Yb2 C21 108.08(14) . 5_655 no O212 Yb2 C21 18.07(12) 5_655 5_655 no O212 Yb2 C21 161.93(12) . 5_655 no O112 Yb2 C21 81.39(12) 3_545 5_655 no O112 Yb2 C21 98.61(12) 7 5_655 no O122 Yb2 C21 108.08(14) 5_655 . no O122 Yb2 C21 71.92(14) . . no O212 Yb2 C21 161.93(12) 5_655 . no O212 Yb2 C21 18.07(12) . . no O112 Yb2 C21 98.61(12) 3_545 . no O112 Yb2 C21 81.39(12) 7 . no C21 Yb2 C21 180.0(2) 5_655 . no C11 O111 Yb1 158.0(4) . 3_455 no C11 O112 Yb2 135.1(3) . 3_455 no C12 O121 Yb1 140.4(3) . . no C12 O122 Yb2 145.8(3) . . no O111 C11 O112 123.2(5) . . no O111 C11 C16 118.1(4) . . no O112 C11 C16 118.7(4) . . no O121 C12 O122 123.4(5) . . no O121 C12 C111 118.0(4) . . no O122 C12 C111 118.6(4) . . no C112 C13 C18 118.7(4) . . no C112 C13 C14 121.9(4) . . no C18 C13 C14 119.4(4) . . no C15 C14 C13 120.7(4) . . no C15 C14 H14A 119.6 . . no C13 C14 H14A 119.6 . . no C14 C15 C16 120.1(5) . . no C14 C15 H15A 120.0 . . no C16 C15 H15A 120.0 . . no C17 C16 C15 120.2(4) . . no C17 C16 C11 120.3(4) . . no C15 C16 C11 119.5(4) . . no C16 C17 C18 121.0(4) . . no C16 C17 H17A 119.5 . . no C18 C17 H17A 119.5 . . no C19 C18 C13 119.4(4) . . no C19 C18 C17 122.0(4) . . no C13 C18 C17 118.5(4) . . no C110 C19 C18 120.7(4) . . no C110 C19 H19A 119.6 . . no C18 C19 H19A 119.6 . . no C19 C110 C111 120.5(5) . . no C19 C110 H11A 119.7 . . no C111 C110 H11A 119.7 . . no C112 C111 C110 119.7(4) . . no C112 C111 C12 118.7(4) . . no C110 C111 C12 121.4(4) . . no C111 C112 C13 120.8(4) . . no C111 C112 H11B 119.6 . . no C13 C112 H11B 119.6 . . no C21 O211 Yb1 139.9(3) . . no C21 O212 Yb2 129.8(3) . . no O211 C21 O212 123.2(4) . . no O211 C21 C26 119.3(4) . . no O212 C21 C26 117.5(4) . . no O211 C21 Yb2 115.4(3) . . no O212 C21 Yb2 32.1(2) . . no C26 C21 Yb2 115.3(3) . . no C24 C23 C23 119.7(5) . 7_545 no C24 C23 C27 122.6(4) . 7_545 no C23 C23 C27 117.7(5) 7_545 7_545 no C25 C24 C23 121.7(4) . . no C25 C24 H24A 119.2 . . no C23 C24 H24A 119.2 . . no C24 C25 C26 119.7(5) . . no C24 C25 H25A 120.1 . . no C26 C25 H25A 120.1 . . no C27 C26 C25 119.4(4) . . no C27 C26 C21 120.2(4) . . no C25 C26 C21 120.3(4) . . no C26 C27 C23 121.8(4) . 7_545 no C26 C27 H27 119.1 . . no C23 C27 H27 119.1 7_545 . no 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 O111 Yb1 O121 C12 33.3(6) 3_545 . . . no O111 Yb1 O121 C12 -143.8(6) 4_545 . . . no O121 Yb1 O121 C12 110.0(6) 2_655 . . . no O11 Yb1 O121 C12 -70.0(6) . . . . no O211 Yb1 O121 C12 136.5(5) 2_655 . . . no O211 Yb1 O121 C12 -51.6(5) . . . . no O212 Yb2 O122 C12 -179.6(6) 5_655 . . . no O212 Yb2 O122 C12 0.4(6) . . . . no O112 Yb2 O122 C12 -92.0(6) 3_545 . . . no O112 Yb2 O122 C12 88.0(6) 7 . . . no C21 Yb2 O122 C12 -174.7(6) 5_655 . . . no C21 Yb2 O122 C12 5.3(6) . . . . no Yb1 O111 C11 O112 -54.2(11) 3_455 . . . no Yb1 O111 C11 C16 126.6(8) 3_455 . . . no Yb2 O112 C11 O111 -19.1(8) 3_455 . . . no Yb2 O112 C11 C16 160.1(3) 3_455 . . . no Yb1 O121 C12 O122 -35.7(8) . . . . no Yb1 O121 C12 C111 143.6(4) . . . . no Yb2 O122 C12 O121 68.6(8) . . . . no Yb2 O122 C12 C111 -110.7(6) . . . . no C112 C13 C14 C15 -175.8(5) . . . . no C18 C13 C14 C15 2.3(7) . . . . no C13 C14 C15 C16 -2.3(7) . . . . no C14 C15 C16 C17 0.8(7) . . . . no C14 C15 C16 C11 179.5(4) . . . . no O111 C11 C16 C17 -178.0(4) . . . . no O112 C11 C16 C17 2.7(7) . . . . no O111 C11 C16 C15 3.4(7) . . . . no O112 C11 C16 C15 -175.9(4) . . . . no C15 C16 C17 C18 0.8(7) . . . . no C11 C16 C17 C18 -177.9(4) . . . . no C112 C13 C18 C19 -0.2(7) . . . . no C14 C13 C18 C19 -178.3(4) . . . . no C112 C13 C18 C17 177.4(4) . . . . no C14 C13 C18 C17 -0.7(7) . . . . no C16 C17 C18 C19 176.7(4) . . . . no C16 C17 C18 C13 -0.8(7) . . . . no C13 C18 C19 C110 1.6(7) . . . . no C17 C18 C19 C110 -175.9(4) . . . . no C18 C19 C110 C111 -1.2(7) . . . . no C19 C110 C111 C112 -0.7(7) . . . . no C19 C110 C111 C12 174.4(4) . . . . no O121 C12 C111 C112 -15.2(7) . . . . no O122 C12 C111 C112 164.0(5) . . . . no O121 C12 C111 C110 169.6(5) . . . . no O122 C12 C111 C110 -11.1(7) . . . . no C110 C111 C112 C13 2.2(7) . . . . no C12 C111 C112 C13 -173.1(4) . . . . no C18 C13 C112 C111 -1.7(7) . . . . no C14 C13 C112 C111 176.4(4) . . . . no O111 Yb1 O211 C21 -28.2(5) 3_545 . . . no O111 Yb1 O211 C21 156.7(5) 4_545 . . . no O121 Yb1 O211 C21 48.6(6) 2_655 . . . no O121 Yb1 O211 C21 75.2(5) . . . . no O11 Yb1 O211 C21 -115.7(5) . . . . no O211 Yb1 O211 C21 -115.7(5) 2_655 . . . no O122 Yb2 O212 C21 -164.9(4) 5_655 . . . no O122 Yb2 O212 C21 15.1(4) . . . . no O112 Yb2 O212 C21 110.6(4) 3_545 . . . no O112 Yb2 O212 C21 -69.4(4) 7 . . . no C21 Yb2 O212 C21 180.0 5_655 . . . no Yb1 O211 C21 O212 22.3(8) . . . . no Yb1 O211 C21 C26 -157.6(4) . . . . no Yb1 O211 C21 Yb2 -13.6(6) . . . . no Yb2 O212 C21 O211 -85.5(6) . . . . no Yb2 O212 C21 C26 94.4(5) . . . . no O122 Yb2 C21 O211 128.4(3) 5_655 . . . no O122 Yb2 C21 O211 -51.6(3) . . . . no O212 Yb2 C21 O211 -67.5(6) 5_655 . . . no O212 Yb2 C21 O211 112.5(6) . . . . no O112 Yb2 C21 O211 41.4(4) 3_545 . . . no O112 Yb2 C21 O211 -138.6(4) 7 . . . no O122 Yb2 C21 O212 15.9(4) 5_655 . . . no O122 Yb2 C21 O212 -164.1(4) . . . . no O212 Yb2 C21 O212 180.000(1) 5_655 . . . no O112 Yb2 C21 O212 -71.1(4) 3_545 . . . no O112 Yb2 C21 O212 108.9(4) 7 . . . no O122 Yb2 C21 C26 -86.1(3) 5_655 . . . no O122 Yb2 C21 C26 93.9(3) . . . . no O212 Yb2 C21 C26 78.0(5) 5_655 . . . no O212 Yb2 C21 C26 -102.0(5) . . . . no O112 Yb2 C21 C26 -173.1(3) 3_545 . . . no O112 Yb2 C21 C26 6.9(3) 7 . . . no C23 C23 C24 C25 -0.5(8) 7_545 . . . no C27 C23 C24 C25 178.7(5) 7_545 . . . no C23 C24 C25 C26 1.5(7) . . . . no C24 C25 C26 C27 -1.3(7) . . . . no C24 C25 C26 C21 -178.0(4) . . . . no O211 C21 C26 C27 22.7(7) . . . . no O212 C21 C26 C27 -157.2(4) . . . . no Yb2 C21 C26 C27 -121.3(4) . . . . no O211 C21 C26 C25 -160.6(4) . . . . no O212 C21 C26 C25 19.4(7) . . . . no Yb2 C21 C26 C25 55.3(5) . . . . no C25 C26 C27 C23 0.0(7) . . . 7_545 no C21 C26 C27 C23 176.7(4) . . . 7_545 no _diffrn_measured_fraction_theta_max 0.994 _diffrn_reflns_theta_full 27.51 _diffrn_measured_fraction_theta_full 0.994 _refine_diff_density_max 0.950 _refine_diff_density_min -1.917 _refine_diff_density_rms 0.275 #===END