# Supplementary Material (ESI) for Chemical Communications # This journal is (c) The Royal Society of Chemistry 2006 data_global _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 _publ_contact_author_name 'Glen Berenger Deacon' _publ_contact_author_address ; School of Chemistry Monash University Clayton 3800 AUSTRALIA ; _publ_contact_author_email GLEN.DEACON@SCI.MONASH.EDU.AU _publ_section_title ; Dinuclear alkynyllanthanoid(II) dications with tri-tert-butyldiphospha-cyclopentadienyl or pentaphenylcyclopentadienyl counter ions. ; loop_ _publ_author_name 'Leslie D. Field' 'Glen Berenger Deacon' 'Cameron Jones' 'Peter Junk' 'Danielle L. Kay' 'Anthony F. Masters' ; A.F.Richards ; # Attachment 'Eu1cif.txt' data_s92 _database_code_depnum_ccdc_archive 'CCDC 286665' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C70 H120 Eu2 O12 P4' _chemical_formula_weight 1581.46 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' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 14.945(3) _cell_length_b 16.865(3) _cell_length_c 18.374(4) _cell_angle_alpha 72.77(3) _cell_angle_beta 88.65(3) _cell_angle_gamma 79.01(3) _cell_volume 4339.6(15) _cell_formula_units_Z 2 _cell_measurement_temperature 123(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description prism _exptl_crystal_colour yellow _exptl_crystal_size_max 0.12 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.210 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1644 _exptl_absorpt_coefficient_mu 1.554 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 123(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 'Enraf Nonius KAPPA CCD' _diffrn_measurement_method '1 deg scan in phi and omega' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 29795 _diffrn_reflns_av_R_equivalents 0.0785 _diffrn_reflns_av_sigmaI/netI 0.1620 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 2.62 _diffrn_reflns_theta_max 25.00 _reflns_number_total 15090 _reflns_number_gt 9402 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Nonius Collect' _computing_cell_refinement DENZO-SMN _computing_data_reduction 'X -Seed' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'X-Seed / POV-Ray' _computing_publication_material 'Microsoft Office 2000' _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^)+(0.0993P)^2^+22.9036P] 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 15090 _refine_ls_number_parameters 819 _refine_ls_number_restraints 12 _refine_ls_R_factor_all 0.1581 _refine_ls_R_factor_gt 0.0948 _refine_ls_wR_factor_ref 0.2176 _refine_ls_wR_factor_gt 0.1938 _refine_ls_goodness_of_fit_ref 1.037 _refine_ls_restrained_S_all 1.037 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Eu1 Eu 0.62220(3) 0.09451(4) 0.76766(3) 0.02008(18) Uani 1 1 d . . . Eu2 Eu 0.78118(3) -0.10635(4) 0.72277(3) 0.02172(19) Uani 1 1 d . . . P1 P 0.6024(2) -0.4620(2) 0.7177(2) 0.0420(9) Uani 1 1 d . . . P2 P 0.7869(3) -0.5427(3) 0.7726(3) 0.0569(11) Uani 1 1 d . . . P3 P 0.2008(2) 0.0313(3) 0.6649(2) 0.0415(9) Uani 1 1 d . . . P4 P 0.1948(2) -0.0079(3) 0.8302(2) 0.0409(9) Uani 1 1 d . . . O1 O 0.5216(5) 0.2510(5) 0.7116(5) 0.034(2) Uani 1 1 d . . . O2 O 0.6894(5) 0.2309(5) 0.7691(4) 0.0264(18) Uani 1 1 d . . . O3 O 0.7639(5) 0.0783(5) 0.8617(5) 0.034(2) Uani 1 1 d . . . O4 O 0.5417(5) 0.1043(5) 0.8974(4) 0.0300(19) Uani 1 1 d . . . O5 O 0.4570(5) 0.0561(5) 0.7914(4) 0.0243(18) Uani 1 1 d . . . O6 O 0.5194(5) 0.0932(5) 0.6493(4) 0.031(2) Uani 1 1 d . . . O7 O 0.8470(5) -0.1238(6) 0.5920(5) 0.040(2) Uani 1 1 d . . . O8 O 0.9443(5) -0.0723(5) 0.6848(5) 0.039(2) Uani 1 1 d . . . O9 O 0.8963(5) -0.1089(5) 0.8297(5) 0.037(2) Uani 1 1 d . . . O10 O 0.8810(5) -0.2634(5) 0.7675(5) 0.042(2) Uani 1 1 d . . . O11 O 0.7058(5) -0.2374(6) 0.7255(6) 0.047(2) Uani 1 1 d . . . O12 O 0.6372(5) -0.0889(6) 0.6328(5) 0.042(2) Uani 1 1 d . . . C1 C 0.6773(10) -0.5162(8) 0.7959(7) 0.048(4) Uani 1 1 d . . . C2 C 0.6834(8) -0.4613(7) 0.6447(7) 0.030(3) Uani 1 1 d . . . C3 C 0.7730(8) -0.5005(7) 0.6704(7) 0.036(3) Uani 1 1 d . . . C4 C 0.6436(14) -0.5376(10) 0.8779(8) 0.067(5) Uani 1 1 d . . . C5 C 0.5525(16) -0.4825(13) 0.8841(10) 0.105(8) Uani 1 1 d . . . H5A H 0.5081 -0.4891 0.8505 0.158 Uiso 1 1 calc R . . H5B H 0.5588 -0.4244 0.8701 0.158 Uiso 1 1 calc R . . H5C H 0.5329 -0.4992 0.9356 0.158 Uiso 1 1 calc R . . C6 C 0.7118(17) -0.5292(14) 0.9317(10) 0.118(9) Uani 1 1 d . . . H6A H 0.7711 -0.5584 0.9234 0.177 Uiso 1 1 calc R . . H6B H 0.6953 -0.5535 0.9832 0.177 Uiso 1 1 calc R . . H6C H 0.7131 -0.4705 0.9232 0.177 Uiso 1 1 calc R . . C7 C 0.6296(18) -0.6283(11) 0.8996(9) 0.119(9) Uani 1 1 d . . . H7A H 0.6207 -0.6479 0.9534 0.178 Uiso 1 1 calc R . . H7B H 0.6823 -0.6634 0.8868 0.178 Uiso 1 1 calc R . . H7C H 0.5769 -0.6311 0.8723 0.178 Uiso 1 1 calc R . . C8 C 0.6420(10) -0.4191(8) 0.5630(8) 0.047(4) Uani 1 1 d . . . C9 C 0.6871(10) -0.3456(11) 0.5179(10) 0.080(6) Uani 1 1 d . . . H9A H 0.6533 -0.3163 0.4707 0.120 Uiso 1 1 calc R . . H9B H 0.7486 -0.3674 0.5074 0.120 Uiso 1 1 calc R . . H9C H 0.6876 -0.3072 0.5473 0.120 Uiso 1 1 calc R . . C10 C 0.5385(11) -0.3752(14) 0.5652(10) 0.103(8) Uani 1 1 d . . . H10A H 0.5031 -0.4176 0.5874 0.154 Uiso 1 1 calc R . . H10B H 0.5157 -0.3445 0.5142 0.154 Uiso 1 1 calc R . . H10C H 0.5343 -0.3368 0.5952 0.154 Uiso 1 1 calc R . . C11 C 0.641(2) -0.4848(13) 0.5202(11) 0.144(11) Uani 1 1 d . . . H11A H 0.6218 -0.5338 0.5538 0.215 Uiso 1 1 calc R . . H11B H 0.7007 -0.5009 0.5030 0.215 Uiso 1 1 calc R . . H11C H 0.5988 -0.4607 0.4770 0.215 Uiso 1 1 calc R . . C12 C 0.8603(10) -0.5123(11) 0.6271(10) 0.066(5) Uani 1 1 d . . . C13 C 0.943(3) -0.575(3) 0.677(2) 0.252(19) Uani 1 1 d U . . H13A H 0.9890 -0.5918 0.6450 0.378 Uiso 1 1 calc R . . H13B H 0.9218 -0.6242 0.7089 0.378 Uiso 1 1 calc R . . H13C H 0.9670 -0.5476 0.7091 0.378 Uiso 1 1 calc R . . C14 C 0.851(2) -0.538(2) 0.555(2) 0.209(15) Uani 1 1 d U . . H14A H 0.8615 -0.5982 0.5679 0.313 Uiso 1 1 calc R . . H14B H 0.8942 -0.5162 0.5192 0.313 Uiso 1 1 calc R . . H14C H 0.7901 -0.5145 0.5334 0.313 Uiso 1 1 calc R . . C15 C 0.8984(11) -0.4356(12) 0.5927(13) 0.100(7) Uani 1 1 d . . . H15A H 0.8930 -0.4021 0.6273 0.151 Uiso 1 1 calc R . . H15B H 0.8654 -0.4032 0.5459 0.151 Uiso 1 1 calc R . . H15C H 0.9615 -0.4515 0.5826 0.151 Uiso 1 1 calc R . . C16 C 0.1785(7) 0.0693(8) 0.7432(7) 0.035(3) Uani 1 1 d . . . C17 C 0.2354(7) -0.0787(8) 0.7119(8) 0.042(4) Uani 1 1 d . . . C18 C 0.2300(8) -0.0973(9) 0.7980(8) 0.040(3) Uani 1 1 d . . . C19 C 0.1414(8) 0.1618(9) 0.7356(8) 0.043(3) Uani 1 1 d . . . C20 C 0.1952(10) 0.1908(10) 0.7913(10) 0.068(5) Uani 1 1 d . . . H20A H 0.1818 0.1630 0.8428 0.102 Uiso 1 1 calc R . . H20B H 0.1775 0.2509 0.7813 0.102 Uiso 1 1 calc R . . H20C H 0.2594 0.1764 0.7840 0.102 Uiso 1 1 calc R . . C21 C 0.0411(8) 0.1745(11) 0.7610(9) 0.062(5) Uani 1 1 d . . . H21A H 0.0033 0.1594 0.7277 0.093 Uiso 1 1 calc R . . H21B H 0.0202 0.2327 0.7587 0.093 Uiso 1 1 calc R . . H21C H 0.0378 0.1392 0.8123 0.093 Uiso 1 1 calc R . . C22 C 0.1495(11) 0.2218(11) 0.6536(9) 0.077(5) Uani 1 1 d . . . H22A H 0.1340 0.2796 0.6541 0.116 Uiso 1 1 calc R . . H22B H 0.1086 0.2123 0.6190 0.116 Uiso 1 1 calc R . . H22C H 0.2110 0.2105 0.6375 0.116 Uiso 1 1 calc R . . C23 C 0.2565(9) -0.1402(12) 0.6700(9) 0.065(5) Uani 1 1 d . . . C24 C 0.2750(12) -0.0934(11) 0.5863(8) 0.071(5) Uani 1 1 d . . . H24A H 0.2963 -0.1341 0.5596 0.107 Uiso 1 1 calc R . . H24B H 0.3205 -0.0601 0.5857 0.107 Uiso 1 1 calc R . . H24C H 0.2197 -0.0572 0.5618 0.107 Uiso 1 1 calc R . . C25 C 0.3467(10) -0.2078(12) 0.6952(10) 0.081(6) Uani 1 1 d . . . H25A H 0.3530 -0.2461 0.6650 0.122 Uiso 1 1 calc R . . H25B H 0.3444 -0.2388 0.7481 0.122 Uiso 1 1 calc R . . H25C H 0.3980 -0.1799 0.6880 0.122 Uiso 1 1 calc R . . C26 C 0.1764(10) -0.1846(11) 0.6651(9) 0.069(5) Uani 1 1 d . . . H26A H 0.1663 -0.2201 0.7149 0.104 Uiso 1 1 calc R . . H26B H 0.1908 -0.2184 0.6311 0.104 Uiso 1 1 calc R . . H26C H 0.1223 -0.1428 0.6464 0.104 Uiso 1 1 calc R . . C27 C 0.2585(9) -0.1833(10) 0.8625(8) 0.052(4) Uani 1 1 d . . . C28 C 0.2214(12) -0.1755(12) 0.9421(9) 0.081(5) Uani 1 1 d . . . H28A H 0.2458 -0.1325 0.9551 0.121 Uiso 1 1 calc R . . H28B H 0.2399 -0.2286 0.9807 0.121 Uiso 1 1 calc R . . H28C H 0.1560 -0.1605 0.9387 0.121 Uiso 1 1 calc R . . C29 C 0.3646(10) -0.2062(11) 0.8748(9) 0.070(5) Uani 1 1 d . . . H29A H 0.3817 -0.2620 0.9098 0.105 Uiso 1 1 calc R . . H29B H 0.3847 -0.1661 0.8951 0.105 Uiso 1 1 calc R . . H29C H 0.3924 -0.2047 0.8269 0.105 Uiso 1 1 calc R . . C30 C 0.2199(10) -0.2564(10) 0.8551(9) 0.066(5) Uani 1 1 d . . . H30A H 0.1554 -0.2465 0.8628 0.099 Uiso 1 1 calc R . . H30B H 0.2488 -0.3073 0.8926 0.099 Uiso 1 1 calc R . . H30C H 0.2307 -0.2623 0.8050 0.099 Uiso 1 1 calc R . . C31 C 0.7463(7) 0.0690(8) 0.6630(7) 0.025(3) Uani 1 1 d . . . C32 C 0.7669(7) 0.1309(7) 0.6143(7) 0.025(3) Uani 1 1 d . . . C33 C 0.7970(8) 0.1989(7) 0.5599(7) 0.034(3) Uani 1 1 d . . . C34 C 0.7343(10) 0.2631(9) 0.5100(8) 0.052(4) Uani 1 1 d . . . H34 H 0.6726 0.2608 0.5139 0.062 Uiso 1 1 calc R . . C35 C 0.7607(14) 0.3302(11) 0.4550(10) 0.076(5) Uani 1 1 d . . . H35 H 0.7176 0.3722 0.4227 0.091 Uiso 1 1 calc R . . C36 C 0.8529(14) 0.3331(11) 0.4492(10) 0.074(5) Uani 1 1 d . . . H36 H 0.8725 0.3756 0.4109 0.089 Uiso 1 1 calc R . . C37 C 0.9149(10) 0.2731(9) 0.5002(9) 0.048(4) Uani 1 1 d . . . H37 H 0.9765 0.2760 0.4971 0.058 Uiso 1 1 calc R . . C38 C 0.8863(8) 0.2065(8) 0.5578(7) 0.039(3) Uani 1 1 d . . . H38 H 0.9284 0.1682 0.5940 0.047 Uiso 1 1 calc R . . C39 C 0.6612(7) -0.0768(8) 0.8304(7) 0.024(3) Uani 1 1 d . . . C40 C 0.6593(7) -0.1389(8) 0.8838(7) 0.023(3) Uani 1 1 d . . . C41 C 0.6552(7) -0.2139(8) 0.9489(7) 0.031(3) Uani 1 1 d . . . C42 C 0.7076(9) -0.2279(9) 1.0152(7) 0.044(3) Uani 1 1 d . . . H42 H 0.7448 -0.1903 1.0174 0.053 Uiso 1 1 calc R . . C43 C 0.7042(11) -0.2991(10) 1.0791(8) 0.058(4) Uani 1 1 d . . . H43 H 0.7381 -0.3076 1.1235 0.070 Uiso 1 1 calc R . . C44 C 0.6512(14) -0.3548(11) 1.0751(11) 0.079(6) Uani 1 1 d . . . H44 H 0.6510 -0.4032 1.1159 0.095 Uiso 1 1 calc R . . C45 C 0.5959(12) -0.3389(10) 1.0084(10) 0.063(4) Uani 1 1 d . . . H45 H 0.5560 -0.3745 1.0070 0.075 Uiso 1 1 calc R . . C46 C 0.6015(9) -0.2709(8) 0.9460(7) 0.039(3) Uani 1 1 d . . . H46 H 0.5685 -0.2633 0.9013 0.047 Uiso 1 1 calc R . . C47 C 0.4241(8) 0.2685(9) 0.7163(8) 0.050(4) Uani 1 1 d . . . H47A H 0.4081 0.2873 0.7602 0.076 Uiso 1 1 calc R . . H47B H 0.4009 0.2180 0.7207 0.076 Uiso 1 1 calc R . . H47C H 0.3981 0.3118 0.6712 0.076 Uiso 1 1 calc R . . C48 C 0.5561(8) 0.3235(7) 0.7083(7) 0.037(3) Uani 1 1 d . . . H48A H 0.5384 0.3421 0.7525 0.044 Uiso 1 1 calc R . . H48B H 0.5319 0.3688 0.6629 0.044 Uiso 1 1 calc R . . C49 C 0.6590(8) 0.3015(8) 0.7063(7) 0.037(3) Uani 1 1 d . . . H49A H 0.6769 0.2887 0.6593 0.044 Uiso 1 1 calc R . . H49B H 0.6855 0.3489 0.7089 0.044 Uiso 1 1 calc R . . C50 C 0.7855(8) 0.2122(8) 0.7802(8) 0.043(4) Uani 1 1 d . . . H50A H 0.8081 0.2633 0.7774 0.051 Uiso 1 1 calc R . . H50B H 0.8139 0.1888 0.7412 0.051 Uiso 1 1 calc R . . C51 C 0.8077(8) 0.1488(8) 0.8581(7) 0.037(3) Uani 1 1 d . . . H51A H 0.8732 0.1296 0.8658 0.044 Uiso 1 1 calc R . . H51B H 0.7854 0.1745 0.8974 0.044 Uiso 1 1 calc R . . C52 C 0.7787(10) 0.0149(9) 0.9349(7) 0.051(4) Uani 1 1 d . . . H52A H 0.7590 -0.0351 0.9320 0.076 Uiso 1 1 calc R . . H52B H 0.7446 0.0360 0.9724 0.076 Uiso 1 1 calc R . . H52C H 0.8425 0.0014 0.9491 0.076 Uiso 1 1 calc R . . C53 C 0.5558(9) 0.1679(9) 0.9310(7) 0.046(4) Uani 1 1 d . . . H53A H 0.6152 0.1809 0.9191 0.069 Uiso 1 1 calc R . . H53B H 0.5513 0.1473 0.9853 0.069 Uiso 1 1 calc R . . H53C H 0.5102 0.2180 0.9111 0.069 Uiso 1 1 calc R . . C54 C 0.4522(7) 0.0850(8) 0.9101(7) 0.034(3) Uani 1 1 d . . . H54A H 0.4064 0.1359 0.8906 0.041 Uiso 1 1 calc R . . H54B H 0.4439 0.0619 0.9643 0.041 Uiso 1 1 calc R . . C55 C 0.4423(7) 0.0216(7) 0.8699(6) 0.027(3) Uani 1 1 d . . . H55A H 0.4864 -0.0302 0.8910 0.032 Uiso 1 1 calc R . . H55B H 0.3817 0.0084 0.8766 0.032 Uiso 1 1 calc R . . C56 C 0.4392(8) 0.0085(8) 0.7444(7) 0.036(3) Uani 1 1 d . . . H56A H 0.3814 -0.0095 0.7566 0.043 Uiso 1 1 calc R . . H56B H 0.4868 -0.0415 0.7521 0.043 Uiso 1 1 calc R . . C57 C 0.4363(7) 0.0625(9) 0.6641(7) 0.037(3) Uani 1 1 d . . . H57A H 0.4286 0.0299 0.6299 0.044 Uiso 1 1 calc R . . H57B H 0.3851 0.1096 0.6554 0.044 Uiso 1 1 calc R . . C58 C 0.5161(9) 0.1548(9) 0.5774(7) 0.048(4) Uani 1 1 d . . . H58A H 0.5192 0.1278 0.5379 0.072 Uiso 1 1 calc R . . H58B H 0.5667 0.1830 0.5742 0.072 Uiso 1 1 calc R . . H58C H 0.4601 0.1953 0.5713 0.072 Uiso 1 1 calc R . . C59 C 0.8297(9) -0.1886(9) 0.5603(7) 0.049(4) Uani 1 1 d . . . H59A H 0.7733 -0.2051 0.5787 0.074 Uiso 1 1 calc R . . H59B H 0.8785 -0.2369 0.5756 0.074 Uiso 1 1 calc R . . H59C H 0.8257 -0.1670 0.5057 0.074 Uiso 1 1 calc R . . C60 C 0.9340(9) -0.1024(8) 0.5702(8) 0.042(3) Uani 1 1 d . . . H60A H 0.9358 -0.0822 0.5150 0.050 Uiso 1 1 calc R . . H60B H 0.9817 -0.1521 0.5884 0.050 Uiso 1 1 calc R . . C61 C 0.9494(9) -0.0357(9) 0.6032(8) 0.043(3) Uani 1 1 d . . . H61A H 1.0089 -0.0214 0.5903 0.051 Uiso 1 1 calc R . . H61B H 0.9030 0.0150 0.5846 0.051 Uiso 1 1 calc R . . C62 C 0.9694(7) -0.0216(8) 0.7310(7) 0.032(3) Uani 1 1 d . . . H62A H 0.9231 0.0289 0.7250 0.039 Uiso 1 1 calc R . . H62B H 1.0270 -0.0047 0.7151 0.039 Uiso 1 1 calc R . . C63 C 0.9772(8) -0.0753(10) 0.8113(9) 0.052(4) Uani 1 1 d . . . H63A H 1.0296 -0.1211 0.8185 0.062 Uiso 1 1 calc R . . H63B H 0.9856 -0.0420 0.8447 0.062 Uiso 1 1 calc R . . C64 C 0.9078(9) -0.1723(9) 0.9041(8) 0.050(4) Uani 1 1 d . . . H64A H 0.8528 -0.1945 0.9160 0.075 Uiso 1 1 calc R . . H64B H 0.9204 -0.1468 0.9421 0.075 Uiso 1 1 calc R . . H64C H 0.9576 -0.2173 0.9034 0.075 Uiso 1 1 calc R . . C65 C 0.9787(8) -0.2839(9) 0.7625(9) 0.055(4) Uani 1 1 d . . . H65A H 1.0032 -0.2330 0.7511 0.083 Uiso 1 1 calc R . . H65B H 0.9933 -0.3101 0.7229 0.083 Uiso 1 1 calc R . . H65C H 1.0047 -0.3220 0.8103 0.083 Uiso 1 1 calc R . . C66 C 0.8406(8) -0.3359(8) 0.7755(9) 0.044(3) Uani 1 1 d . . . H66A H 0.8663 -0.3810 0.8204 0.053 Uiso 1 1 calc R . . H66B H 0.8527 -0.3560 0.7313 0.053 Uiso 1 1 calc R . . C67 C 0.7411(8) -0.3110(9) 0.7825(9) 0.051(4) Uani 1 1 d . . . H67A H 0.7114 -0.3562 0.7790 0.061 Uiso 1 1 calc R . . H67B H 0.7290 -0.3023 0.8319 0.061 Uiso 1 1 calc R . . C68 C 0.6085(7) -0.2168(8) 0.7175(8) 0.038(3) Uani 1 1 d . . . H68A H 0.5828 -0.1910 0.7560 0.046 Uiso 1 1 calc R . . H68B H 0.5833 -0.2669 0.7223 0.046 Uiso 1 1 calc R . . C69 C 0.5891(8) -0.1562(9) 0.6399(8) 0.043(4) Uani 1 1 d . . . H69A H 0.6087 -0.1846 0.6018 0.052 Uiso 1 1 calc R . . H69B H 0.5241 -0.1339 0.6321 0.052 Uiso 1 1 calc R . . C70 C 0.6288(10) -0.0320(10) 0.5586(8) 0.056(4) Uani 1 1 d . . . H70A H 0.6543 0.0163 0.5582 0.085 Uiso 1 1 calc R . . H70B H 0.5655 -0.0139 0.5429 0.085 Uiso 1 1 calc R . . H70C H 0.6608 -0.0595 0.5241 0.085 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 Eu1 0.0196(3) 0.0190(4) 0.0248(4) -0.0097(3) 0.0023(2) -0.0062(2) Eu2 0.0198(3) 0.0224(4) 0.0280(4) -0.0129(3) 0.0045(2) -0.0079(2) P1 0.061(2) 0.027(2) 0.041(2) -0.0115(18) 0.0081(17) -0.0132(17) P2 0.068(3) 0.033(2) 0.071(3) -0.015(2) -0.014(2) -0.012(2) P3 0.0284(17) 0.067(3) 0.038(2) -0.021(2) 0.0002(15) -0.0196(17) P4 0.0321(17) 0.062(3) 0.039(2) -0.023(2) 0.0029(15) -0.0214(17) O1 0.033(4) 0.026(5) 0.046(5) -0.012(4) -0.002(4) -0.007(4) O2 0.024(4) 0.019(5) 0.037(5) -0.008(4) 0.000(3) -0.007(3) O3 0.041(5) 0.028(5) 0.037(5) -0.012(4) -0.016(4) -0.009(4) O4 0.032(4) 0.036(5) 0.035(5) -0.024(4) 0.008(4) -0.018(4) O5 0.026(4) 0.026(5) 0.025(4) -0.009(4) 0.007(3) -0.012(3) O6 0.022(4) 0.045(6) 0.028(5) -0.013(4) -0.008(3) -0.005(4) O7 0.033(5) 0.050(6) 0.049(6) -0.028(5) 0.017(4) -0.015(4) O8 0.026(4) 0.039(6) 0.067(7) -0.033(5) 0.017(4) -0.019(4) O9 0.024(4) 0.045(6) 0.046(6) -0.015(5) 0.005(4) -0.013(4) O10 0.031(5) 0.021(5) 0.068(6) -0.005(5) 0.001(4) -0.008(4) O11 0.029(5) 0.027(6) 0.090(8) -0.023(6) -0.001(5) -0.010(4) O12 0.043(5) 0.052(6) 0.034(5) -0.012(5) -0.006(4) -0.018(5) C1 0.089(11) 0.022(8) 0.039(8) -0.008(7) 0.007(8) -0.025(7) C2 0.047(7) 0.017(7) 0.029(7) -0.011(6) 0.009(6) -0.005(6) C3 0.052(8) 0.007(6) 0.050(8) -0.009(6) 0.014(7) -0.006(6) C4 0.134(15) 0.039(10) 0.039(9) -0.013(8) 0.039(10) -0.042(10) C5 0.18(2) 0.107(18) 0.052(12) -0.036(12) 0.061(13) -0.075(17) C6 0.21(2) 0.111(19) 0.051(12) -0.015(12) -0.035(14) -0.077(18) C7 0.28(3) 0.049(12) 0.036(10) -0.002(9) 0.049(14) -0.076(16) C8 0.074(10) 0.028(8) 0.039(8) -0.013(7) 0.015(7) -0.008(7) C9 0.058(10) 0.078(13) 0.079(12) 0.026(10) 0.004(9) -0.029(9) C10 0.063(11) 0.16(2) 0.052(11) 0.013(13) -0.025(9) -0.022(12) C11 0.29(3) 0.063(15) 0.071(14) -0.026(12) -0.076(18) 0.013(17) C12 0.051(9) 0.066(12) 0.094(13) -0.041(11) 0.010(9) -0.017(8) C13 0.250(19) 0.25(2) 0.25(2) -0.070(7) 0.014(5) -0.045(6) C14 0.208(15) 0.210(16) 0.212(16) -0.068(7) 0.008(5) -0.042(6) C15 0.056(10) 0.066(14) 0.15(2) 0.006(13) 0.015(12) -0.006(9) C16 0.022(6) 0.040(8) 0.049(8) -0.017(7) 0.001(6) -0.013(6) C17 0.013(6) 0.038(8) 0.076(10) -0.017(8) -0.023(6) -0.005(5) C18 0.027(6) 0.058(10) 0.042(8) -0.018(8) -0.003(6) -0.015(6) C19 0.029(7) 0.056(10) 0.050(9) -0.026(8) 0.003(6) -0.006(6) C20 0.072(11) 0.063(12) 0.095(13) -0.050(11) 0.001(9) -0.030(9) C21 0.022(7) 0.086(13) 0.092(12) -0.051(11) 0.004(7) -0.008(7) C22 0.069(11) 0.076(13) 0.072(13) -0.012(11) -0.009(9) 0.007(9) C23 0.036(8) 0.106(15) 0.072(12) -0.048(11) 0.012(8) -0.023(9) C24 0.105(13) 0.080(13) 0.037(9) -0.019(9) 0.016(9) -0.034(11) C25 0.054(10) 0.111(17) 0.093(14) -0.048(13) 0.016(9) -0.022(10) C26 0.062(10) 0.103(15) 0.069(11) -0.045(11) 0.013(8) -0.048(10) C27 0.038(8) 0.068(11) 0.058(10) -0.030(9) -0.006(7) -0.013(7) C28 0.103(14) 0.083(14) 0.048(11) -0.009(10) 0.009(9) -0.013(11) C29 0.054(9) 0.080(13) 0.068(11) -0.013(10) -0.014(8) -0.008(9) C30 0.066(10) 0.077(13) 0.053(10) -0.007(9) 0.002(8) -0.028(9) C31 0.026(6) 0.027(7) 0.031(7) -0.020(6) 0.002(5) -0.007(5) C32 0.033(6) 0.008(6) 0.035(7) -0.011(6) -0.003(5) 0.002(5) C33 0.045(7) 0.011(7) 0.043(8) -0.005(6) 0.003(6) -0.002(6) C34 0.061(9) 0.035(9) 0.051(9) 0.000(8) -0.010(7) -0.009(7) C35 0.115(15) 0.060(12) 0.053(11) -0.010(10) 0.011(10) -0.030(11) C36 0.115(15) 0.055(12) 0.060(12) -0.011(10) 0.048(11) -0.049(12) C37 0.060(9) 0.028(9) 0.068(11) -0.029(8) 0.037(8) -0.018(7) C38 0.046(8) 0.042(9) 0.035(8) -0.013(7) 0.010(6) -0.020(7) C39 0.017(5) 0.032(8) 0.026(7) -0.011(6) 0.003(5) -0.009(5) C40 0.018(5) 0.028(8) 0.024(7) -0.011(6) -0.001(5) -0.002(5) C41 0.030(6) 0.031(8) 0.034(8) -0.018(6) 0.004(5) 0.004(5) C42 0.050(8) 0.039(9) 0.034(8) -0.005(7) 0.006(6) 0.001(7) C43 0.072(10) 0.055(11) 0.034(9) -0.011(8) 0.010(7) 0.015(9) C44 0.128(16) 0.040(11) 0.065(13) -0.006(10) 0.053(12) -0.025(11) C45 0.092(12) 0.041(10) 0.067(12) -0.026(10) 0.022(10) -0.027(9) C46 0.065(9) 0.027(8) 0.029(7) -0.009(6) 0.019(6) -0.015(7) C47 0.038(8) 0.047(10) 0.055(9) -0.005(8) 0.010(7) 0.002(7) C48 0.053(8) 0.018(7) 0.046(8) -0.018(6) 0.004(6) -0.011(6) C49 0.044(7) 0.022(8) 0.045(8) -0.009(7) 0.012(6) -0.012(6) C50 0.051(8) 0.044(9) 0.054(9) -0.031(8) 0.016(7) -0.035(7) C51 0.031(7) 0.048(9) 0.045(9) -0.030(7) 0.004(6) -0.018(6) C52 0.071(10) 0.044(9) 0.039(9) -0.007(8) -0.015(7) -0.023(8) C53 0.060(9) 0.065(11) 0.028(7) -0.028(7) 0.015(6) -0.028(8) C54 0.022(6) 0.044(9) 0.040(8) -0.016(7) 0.007(5) -0.008(6) C55 0.014(5) 0.034(8) 0.033(7) -0.015(6) 0.002(5) 0.000(5) C56 0.029(6) 0.041(9) 0.042(8) -0.019(7) -0.009(6) -0.007(6) C57 0.024(6) 0.063(10) 0.033(8) -0.023(7) 0.003(5) -0.018(6) C58 0.040(7) 0.067(11) 0.028(8) 0.003(8) -0.011(6) -0.016(7) C59 0.058(9) 0.065(11) 0.038(8) -0.028(8) 0.021(7) -0.025(8) C60 0.057(8) 0.026(8) 0.050(9) -0.021(7) 0.018(7) -0.014(6) C61 0.044(8) 0.041(9) 0.048(9) -0.015(7) 0.026(7) -0.020(7) C62 0.026(6) 0.041(8) 0.048(8) -0.031(7) 0.008(6) -0.024(6) C63 0.022(6) 0.068(11) 0.079(12) -0.046(10) 0.010(7) -0.004(7) C64 0.040(8) 0.044(10) 0.064(11) -0.019(9) 0.004(7) 0.002(7) C65 0.043(8) 0.041(9) 0.094(12) -0.035(9) -0.001(8) -0.014(7) C66 0.044(8) 0.019(8) 0.069(10) -0.016(7) 0.000(7) -0.001(6) C67 0.033(7) 0.048(10) 0.073(11) -0.012(9) 0.012(7) -0.021(7) C68 0.025(6) 0.033(8) 0.062(10) -0.021(8) 0.007(6) -0.011(6) C69 0.040(7) 0.064(10) 0.045(9) -0.034(8) 0.010(6) -0.030(7) C70 0.072(10) 0.059(11) 0.047(10) -0.023(9) -0.008(8) -0.019(8) _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 Eu1 O5 2.663(6) . ? Eu1 O4 2.679(7) . ? Eu1 O3 2.687(7) . ? Eu1 O2 2.687(7) . ? Eu1 O1 2.691(8) . ? Eu1 O6 2.699(7) . ? Eu1 C31 2.709(11) . ? Eu1 C39 2.726(12) . ? Eu1 Eu2 4.0370(15) . ? Eu2 O9 2.626(8) . ? Eu2 O8 2.640(7) . ? Eu2 O7 2.651(8) . ? Eu2 O11 2.654(8) . ? Eu2 O12 2.662(8) . ? Eu2 O10 2.679(8) . ? Eu2 C39 2.731(11) . ? Eu2 C31 2.782(12) . ? P1 C1 1.748(15) . ? P1 C2 1.785(12) . ? P2 C1 1.693(15) . ? P2 C3 1.803(14) . ? P3 C16 1.743(13) . ? P3 C17 1.779(13) . ? P4 C16 1.724(14) . ? P4 C18 1.764(14) . ? O1 C48 1.398(13) . ? O1 C47 1.436(13) . ? O2 C49 1.401(14) . ? O2 C50 1.417(14) . ? O3 C52 1.439(14) . ? O3 C51 1.448(13) . ? O4 C54 1.434(12) . ? O4 C53 1.436(13) . ? O5 C56 1.402(13) . ? O5 C55 1.415(13) . ? O6 C58 1.413(14) . ? O6 C57 1.425(12) . ? O7 C60 1.431(14) . ? O7 C59 1.447(14) . ? O8 C61 1.450(15) . ? O8 C62 1.470(12) . ? O9 C63 1.423(14) . ? O9 C64 1.456(15) . ? O10 C66 1.433(14) . ? O10 C65 1.442(14) . ? O11 C67 1.387(16) . ? O11 C68 1.430(13) . ? O12 C70 1.407(16) . ? O12 C69 1.428(14) . ? C1 C4 1.538(19) . ? C2 C3 1.401(16) . ? C2 C8 1.543(18) . ? C3 C12 1.523(19) . ? C4 C6 1.49(2) . ? C4 C7 1.52(2) . ? C4 C5 1.52(3) . ? C8 C9 1.537(19) . ? C8 C11 1.54(2) . ? C8 C10 1.59(2) . ? C12 C15 1.48(2) . ? C12 C14 1.52(3) . ? C12 C13 1.57(4) . ? C16 C19 1.517(18) . ? C17 C23 1.451(19) . ? C17 C18 1.521(19) . ? C18 C27 1.57(2) . ? C19 C21 1.554(16) . ? C19 C20 1.555(18) . ? C19 C22 1.56(2) . ? C23 C26 1.546(18) . ? C23 C24 1.55(2) . ? C23 C25 1.57(2) . ? C27 C30 1.500(19) . ? C27 C29 1.564(18) . ? C27 C28 1.58(2) . ? C31 C32 1.241(15) . ? C32 C33 1.419(16) . ? C33 C38 1.363(16) . ? C33 C34 1.398(17) . ? C34 C35 1.39(2) . ? C35 C36 1.39(2) . ? C36 C37 1.37(2) . ? C37 C38 1.421(18) . ? C39 C40 1.209(15) . ? C40 C41 1.471(17) . ? C41 C46 1.377(16) . ? C41 C42 1.400(17) . ? C42 C43 1.416(19) . ? C43 C44 1.36(2) . ? C44 C45 1.42(2) . ? C45 C46 1.374(19) . ? C48 C49 1.515(16) . ? C50 C51 1.510(18) . ? C54 C55 1.498(15) . ? C56 C57 1.484(17) . ? C60 C61 1.481(16) . ? C62 C63 1.480(18) . ? C66 C67 1.479(17) . ? C68 C69 1.485(18) . ? 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 O5 Eu1 O4 61.7(2) . . ? O5 Eu1 O3 132.9(2) . . ? O4 Eu1 O3 77.0(2) . . ? O5 Eu1 O2 132.8(2) . . ? O4 Eu1 O2 86.7(2) . . ? O3 Eu1 O2 59.7(2) . . ? O5 Eu1 O1 81.3(2) . . ? O4 Eu1 O1 82.8(2) . . ? O3 Eu1 O1 116.4(2) . . ? O2 Eu1 O1 59.5(2) . . ? O5 Eu1 O6 60.1(2) . . ? O4 Eu1 O6 119.2(2) . . ? O3 Eu1 O6 163.1(2) . . ? O2 Eu1 O6 122.2(2) . . ? O1 Eu1 O6 72.8(2) . . ? O5 Eu1 C31 130.9(3) . . ? O4 Eu1 C31 163.7(3) . . ? O3 Eu1 C31 87.1(3) . . ? O2 Eu1 C31 88.5(3) . . ? O1 Eu1 C31 107.9(3) . . ? O6 Eu1 C31 76.4(3) . . ? O5 Eu1 C39 77.5(3) . . ? O4 Eu1 C39 87.9(3) . . ? O3 Eu1 C39 79.5(3) . . ? O2 Eu1 C39 139.1(3) . . ? O1 Eu1 C39 158.8(3) . . ? O6 Eu1 C39 95.6(3) . . ? C31 Eu1 C39 85.7(3) . . ? O5 Eu1 Eu2 105.87(16) . . ? O4 Eu1 Eu2 129.01(18) . . ? O3 Eu1 Eu2 82.44(17) . . ? O2 Eu1 Eu2 121.34(15) . . ? O1 Eu1 Eu2 147.30(17) . . ? O6 Eu1 Eu2 83.17(17) . . ? C31 Eu1 Eu2 43.4(3) . . ? C39 Eu1 Eu2 42.3(2) . . ? O9 Eu2 O8 60.7(3) . . ? O9 Eu2 O7 118.4(2) . . ? O8 Eu2 O7 61.2(2) . . ? O9 Eu2 O11 123.0(3) . . ? O8 Eu2 O11 132.3(2) . . ? O7 Eu2 O11 84.2(3) . . ? O9 Eu2 O12 167.3(3) . . ? O8 Eu2 O12 129.0(3) . . ? O7 Eu2 O12 73.9(2) . . ? O11 Eu2 O12 58.8(3) . . ? O9 Eu2 O10 73.8(3) . . ? O8 Eu2 O10 80.3(2) . . ? O7 Eu2 O10 78.3(3) . . ? O11 Eu2 O10 60.0(2) . . ? O12 Eu2 O10 114.1(3) . . ? O9 Eu2 C39 80.2(3) . . ? O8 Eu2 C39 134.5(3) . . ? O7 Eu2 C39 161.2(3) . . ? O11 Eu2 C39 87.5(3) . . ? O12 Eu2 C39 87.4(3) . . ? O10 Eu2 C39 111.8(3) . . ? O9 Eu2 C31 94.2(3) . . ? O8 Eu2 C31 77.0(3) . . ? O7 Eu2 C31 91.3(3) . . ? O11 Eu2 C31 139.7(3) . . ? O12 Eu2 C31 81.5(3) . . ? O10 Eu2 C31 157.3(3) . . ? C39 Eu2 C31 84.2(3) . . ? O9 Eu2 Eu1 87.83(18) . . ? O8 Eu2 Eu1 109.64(17) . . ? O7 Eu2 Eu1 130.0(2) . . ? O11 Eu2 Eu1 117.90(18) . . ? O12 Eu2 Eu1 80.96(19) . . ? O10 Eu2 Eu1 151.6(2) . . ? C39 Eu2 Eu1 42.2(3) . . ? C31 Eu2 Eu1 42.0(2) . . ? C1 P1 C2 97.7(6) . . ? C1 P2 C3 98.9(6) . . ? C16 P3 C17 100.3(7) . . ? C16 P4 C18 99.1(6) . . ? C48 O1 C47 109.8(9) . . ? C48 O1 Eu1 121.9(7) . . ? C47 O1 Eu1 122.4(7) . . ? C49 O2 C50 112.9(9) . . ? C49 O2 Eu1 113.1(6) . . ? C50 O2 Eu1 112.1(6) . . ? C52 O3 C51 112.2(9) . . ? C52 O3 Eu1 122.2(7) . . ? C51 O3 Eu1 121.4(7) . . ? C54 O4 C53 112.2(8) . . ? C54 O4 Eu1 118.7(6) . . ? C53 O4 Eu1 120.2(6) . . ? C56 O5 C55 115.5(8) . . ? C56 O5 Eu1 110.7(6) . . ? C55 O5 Eu1 112.0(5) . . ? C58 O6 C57 111.9(8) . . ? C58 O6 Eu1 121.9(6) . . ? C57 O6 Eu1 119.1(6) . . ? C60 O7 C59 110.8(9) . . ? C60 O7 Eu2 118.7(7) . . ? C59 O7 Eu2 123.3(7) . . ? C61 O8 C62 114.8(9) . . ? C61 O8 Eu2 111.7(6) . . ? C62 O8 Eu2 109.0(6) . . ? C63 O9 C64 110.1(9) . . ? C63 O9 Eu2 121.4(8) . . ? C64 O9 Eu2 123.3(7) . . ? C66 O10 C65 111.3(9) . . ? C66 O10 Eu2 121.3(6) . . ? C65 O10 Eu2 124.6(7) . . ? C67 O11 C68 115.4(9) . . ? C67 O11 Eu2 114.3(7) . . ? C68 O11 Eu2 113.3(7) . . ? C70 O12 C69 112.3(9) . . ? C70 O12 Eu2 120.3(7) . . ? C69 O12 Eu2 121.9(8) . . ? C4 C1 P2 124.3(12) . . ? C4 C1 P1 121.4(12) . . ? P2 C1 P1 114.3(8) . . ? C3 C2 C8 130.7(11) . . ? C3 C2 P1 115.2(9) . . ? C8 C2 P1 114.1(9) . . ? C2 C3 C12 131.3(13) . . ? C2 C3 P2 113.8(9) . . ? C12 C3 P2 114.9(10) . . ? C6 C4 C7 109.7(17) . . ? C6 C4 C5 109.5(16) . . ? C7 C4 C5 107.3(16) . . ? C6 C4 C1 111.1(14) . . ? C7 C4 C1 107.0(12) . . ? C5 C4 C1 112.1(14) . . ? C9 C8 C11 112.6(15) . . ? C9 C8 C2 112.8(12) . . ? C11 C8 C2 111.4(12) . . ? C9 C8 C10 103.4(13) . . ? C11 C8 C10 105.5(16) . . ? C2 C8 C10 110.6(11) . . ? C15 C12 C14 98(2) . . ? C15 C12 C3 116.1(14) . . ? C14 C12 C3 115.2(17) . . ? C15 C12 C13 103.0(19) . . ? C14 C12 C13 109(2) . . ? C3 C12 C13 114(2) . . ? C19 C16 P4 122.7(9) . . ? C19 C16 P3 122.9(10) . . ? P4 C16 P3 114.3(7) . . ? C23 C17 C18 126.8(13) . . ? C23 C17 P3 121.9(12) . . ? C18 C17 P3 111.1(10) . . ? C17 C18 C27 129.5(12) . . ? C17 C18 P4 115.2(10) . . ? C27 C18 P4 115.1(9) . . ? C16 C19 C21 110.8(11) . . ? C16 C19 C20 109.7(11) . . ? C21 C19 C20 105.0(11) . . ? C16 C19 C22 113.2(11) . . ? C21 C19 C22 110.6(12) . . ? C20 C19 C22 107.2(12) . . ? C17 C23 C26 113.0(12) . . ? C17 C23 C24 108.8(14) . . ? C26 C23 C24 105.5(12) . . ? C17 C23 C25 116.4(12) . . ? C26 C23 C25 109.8(15) . . ? C24 C23 C25 102.2(12) . . ? C30 C27 C29 111.9(13) . . ? C30 C27 C18 116.5(11) . . ? C29 C27 C18 110.2(11) . . ? C30 C27 C28 101.7(12) . . ? C29 C27 C28 104.7(12) . . ? C18 C27 C28 111.0(12) . . ? C32 C31 Eu1 119.5(8) . . ? C32 C31 Eu2 145.8(9) . . ? Eu1 C31 Eu2 94.6(4) . . ? C31 C32 C33 175.9(12) . . ? C38 C33 C34 118.1(12) . . ? C38 C33 C32 121.4(11) . . ? C34 C33 C32 120.4(11) . . ? C35 C34 C33 122.5(15) . . ? C36 C35 C34 118.6(17) . . ? C37 C36 C35 119.7(15) . . ? C36 C37 C38 120.9(13) . . ? C33 C38 C37 119.9(13) . . ? C40 C39 Eu1 150.1(9) . . ? C40 C39 Eu2 113.4(8) . . ? Eu1 C39 Eu2 95.4(4) . . ? C39 C40 C41 178.9(11) . . ? C46 C41 C42 119.2(12) . . ? C46 C41 C40 121.7(11) . . ? C42 C41 C40 119.1(11) . . ? C41 C42 C43 120.4(13) . . ? C44 C43 C42 119.6(15) . . ? C43 C44 C45 119.7(15) . . ? C46 C45 C44 120.1(14) . . ? C45 C46 C41 120.8(13) . . ? O1 C48 C49 108.1(9) . . ? O2 C49 C48 107.6(9) . . ? O2 C50 C51 107.5(9) . . ? O3 C51 C50 107.7(9) . . ? O4 C54 C55 108.2(9) . . ? O5 C55 C54 108.7(9) . . ? O5 C56 C57 108.0(10) . . ? O6 C57 C56 108.9(9) . . ? O7 C60 C61 109.5(10) . . ? O8 C61 C60 104.8(10) . . ? O8 C62 C63 107.0(10) . . ? O9 C63 C62 109.0(10) . . ? O10 C66 C67 108.4(10) . . ? O11 C67 C66 110.8(11) . . ? O11 C68 C69 104.7(10) . . ? O12 C69 C68 108.5(9) . . ? 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 O5 Eu1 Eu2 O9 -127.6(2) . . . . ? O4 Eu1 Eu2 O9 -61.5(3) . . . . ? O3 Eu1 Eu2 O9 5.0(3) . . . . ? O2 Eu1 Eu2 O9 52.4(3) . . . . ? O1 Eu1 Eu2 O9 133.6(3) . . . . ? O6 Eu1 Eu2 O9 176.1(2) . . . . ? C31 Eu1 Eu2 O9 98.8(4) . . . . ? C39 Eu1 Eu2 O9 -77.8(4) . . . . ? O5 Eu1 Eu2 O8 174.6(3) . . . . ? O4 Eu1 Eu2 O8 -119.3(3) . . . . ? O3 Eu1 Eu2 O8 -52.8(3) . . . . ? O2 Eu1 Eu2 O8 -5.4(3) . . . . ? O1 Eu1 Eu2 O8 75.9(4) . . . . ? O6 Eu1 Eu2 O8 118.4(3) . . . . ? C31 Eu1 Eu2 O8 41.0(4) . . . . ? C39 Eu1 Eu2 O8 -135.6(4) . . . . ? O5 Eu1 Eu2 O7 106.3(3) . . . . ? O4 Eu1 Eu2 O7 172.4(3) . . . . ? O3 Eu1 Eu2 O7 -121.2(3) . . . . ? O2 Eu1 Eu2 O7 -73.7(3) . . . . ? O1 Eu1 Eu2 O7 7.5(3) . . . . ? O6 Eu1 Eu2 O7 50.0(3) . . . . ? C31 Eu1 Eu2 O7 -27.3(4) . . . . ? C39 Eu1 Eu2 O7 156.1(4) . . . . ? O5 Eu1 Eu2 O11 -1.0(3) . . . . ? O4 Eu1 Eu2 O11 65.1(3) . . . . ? O3 Eu1 Eu2 O11 131.6(3) . . . . ? O2 Eu1 Eu2 O11 179.1(3) . . . . ? O1 Eu1 Eu2 O11 -99.7(4) . . . . ? O6 Eu1 Eu2 O11 -57.2(3) . . . . ? C31 Eu1 Eu2 O11 -134.6(4) . . . . ? C39 Eu1 Eu2 O11 48.9(4) . . . . ? O5 Eu1 Eu2 O12 46.3(2) . . . . ? O4 Eu1 Eu2 O12 112.4(3) . . . . ? O3 Eu1 Eu2 O12 178.9(3) . . . . ? O2 Eu1 Eu2 O12 -133.7(3) . . . . ? O1 Eu1 Eu2 O12 -52.4(3) . . . . ? O6 Eu1 Eu2 O12 -9.9(2) . . . . ? C31 Eu1 Eu2 O12 -87.3(4) . . . . ? C39 Eu1 Eu2 O12 96.1(4) . . . . ? O5 Eu1 Eu2 O10 -78.8(4) . . . . ? O4 Eu1 Eu2 O10 -12.7(4) . . . . ? O3 Eu1 Eu2 O10 53.8(4) . . . . ? O2 Eu1 Eu2 O10 101.2(4) . . . . ? O1 Eu1 Eu2 O10 -177.5(4) . . . . ? O6 Eu1 Eu2 O10 -135.0(4) . . . . ? C31 Eu1 Eu2 O10 147.6(5) . . . . ? C39 Eu1 Eu2 O10 -29.0(5) . . . . ? O5 Eu1 Eu2 C39 -49.8(3) . . . . ? O4 Eu1 Eu2 C39 16.3(4) . . . . ? O3 Eu1 Eu2 C39 82.8(4) . . . . ? O2 Eu1 Eu2 C39 130.2(4) . . . . ? O1 Eu1 Eu2 C39 -148.6(4) . . . . ? O6 Eu1 Eu2 C39 -106.1(3) . . . . ? C31 Eu1 Eu2 C39 176.6(4) . . . . ? O5 Eu1 Eu2 C31 133.6(3) . . . . ? O4 Eu1 Eu2 C31 -160.3(4) . . . . ? O3 Eu1 Eu2 C31 -93.8(4) . . . . ? O2 Eu1 Eu2 C31 -46.4(4) . . . . ? O1 Eu1 Eu2 C31 34.8(4) . . . . ? O6 Eu1 Eu2 C31 77.4(4) . . . . ? C39 Eu1 Eu2 C31 -176.6(4) . . . . ? O5 Eu1 O1 C48 155.7(8) . . . . ? O4 Eu1 O1 C48 93.4(8) . . . . ? O3 Eu1 O1 C48 21.8(9) . . . . ? O2 Eu1 O1 C48 3.1(8) . . . . ? O6 Eu1 O1 C48 -143.0(8) . . . . ? C31 Eu1 O1 C48 -74.0(8) . . . . ? C39 Eu1 O1 C48 158.1(9) . . . . ? Eu2 Eu1 O1 C48 -98.4(8) . . . . ? O5 Eu1 O1 C47 5.5(8) . . . . ? O4 Eu1 O1 C47 -56.8(9) . . . . ? O3 Eu1 O1 C47 -128.4(8) . . . . ? O2 Eu1 O1 C47 -147.1(9) . . . . ? O6 Eu1 O1 C47 66.8(8) . . . . ? C31 Eu1 O1 C47 135.8(9) . . . . ? C39 Eu1 O1 C47 7.9(13) . . . . ? Eu2 Eu1 O1 C47 111.4(8) . . . . ? O5 Eu1 O2 C49 -72.1(7) . . . . ? O4 Eu1 O2 C49 -117.5(7) . . . . ? O3 Eu1 O2 C49 165.6(7) . . . . ? O1 Eu1 O2 C49 -33.8(6) . . . . ? O6 Eu1 O2 C49 5.2(7) . . . . ? C31 Eu1 O2 C49 78.0(7) . . . . ? C39 Eu1 O2 C49 159.6(7) . . . . ? Eu2 Eu1 O2 C49 107.9(6) . . . . ? O5 Eu1 O2 C50 158.9(7) . . . . ? O4 Eu1 O2 C50 113.5(7) . . . . ? O3 Eu1 O2 C50 36.6(7) . . . . ? O1 Eu1 O2 C50 -162.9(8) . . . . ? O6 Eu1 O2 C50 -123.8(7) . . . . ? C31 Eu1 O2 C50 -51.0(7) . . . . ? C39 Eu1 O2 C50 30.6(9) . . . . ? Eu2 Eu1 O2 C50 -21.2(8) . . . . ? O5 Eu1 O3 C52 26.4(10) . . . . ? O4 Eu1 O3 C52 54.8(9) . . . . ? O2 Eu1 O3 C52 148.5(9) . . . . ? O1 Eu1 O3 C52 129.9(9) . . . . ? O6 Eu1 O3 C52 -109.9(11) . . . . ? C31 Eu1 O3 C52 -121.6(9) . . . . ? C39 Eu1 O3 C52 -35.5(9) . . . . ? Eu2 Eu1 O3 C52 -78.2(9) . . . . ? O5 Eu1 O3 C51 -128.8(7) . . . . ? O4 Eu1 O3 C51 -100.5(8) . . . . ? O2 Eu1 O3 C51 -6.7(7) . . . . ? O1 Eu1 O3 C51 -25.4(8) . . . . ? O6 Eu1 O3 C51 94.9(11) . . . . ? C31 Eu1 O3 C51 83.2(8) . . . . ? C39 Eu1 O3 C51 169.3(8) . . . . ? Eu2 Eu1 O3 C51 126.5(8) . . . . ? O5 Eu1 O4 C54 -0.9(7) . . . . ? O3 Eu1 O4 C54 -157.7(8) . . . . ? O2 Eu1 O4 C54 142.7(8) . . . . ? O1 Eu1 O4 C54 83.0(8) . . . . ? O6 Eu1 O4 C54 17.3(8) . . . . ? C31 Eu1 O4 C54 -144.5(11) . . . . ? C39 Eu1 O4 C54 -77.9(8) . . . . ? Eu2 Eu1 O4 C54 -88.8(8) . . . . ? O5 Eu1 O4 C53 -145.8(9) . . . . ? O3 Eu1 O4 C53 57.5(8) . . . . ? O2 Eu1 O4 C53 -2.2(8) . . . . ? O1 Eu1 O4 C53 -61.8(8) . . . . ? O6 Eu1 O4 C53 -127.6(8) . . . . ? C31 Eu1 O4 C53 70.6(14) . . . . ? C39 Eu1 O4 C53 137.2(8) . . . . ? Eu2 Eu1 O4 C53 126.3(8) . . . . ? O4 Eu1 O5 C56 -161.0(8) . . . . ? O3 Eu1 O5 C56 -129.3(7) . . . . ? O2 Eu1 O5 C56 145.1(7) . . . . ? O1 Eu1 O5 C56 112.4(7) . . . . ? O6 Eu1 O5 C56 37.3(7) . . . . ? C31 Eu1 O5 C56 6.3(8) . . . . ? C39 Eu1 O5 C56 -66.7(7) . . . . ? Eu2 Eu1 O5 C56 -34.9(7) . . . . ? O4 Eu1 O5 C55 -30.6(6) . . . . ? O3 Eu1 O5 C55 1.1(8) . . . . ? O2 Eu1 O5 C55 -84.5(7) . . . . ? O1 Eu1 O5 C55 -117.1(7) . . . . ? O6 Eu1 O5 C55 167.7(7) . . . . ? C31 Eu1 O5 C55 136.7(7) . . . . ? C39 Eu1 O5 C55 63.8(7) . . . . ? Eu2 Eu1 O5 C55 95.6(6) . . . . ? O5 Eu1 O6 C58 140.3(9) . . . . ? O4 Eu1 O6 C58 121.8(8) . . . . ? O3 Eu1 O6 C58 -75.4(12) . . . . ? O2 Eu1 O6 C58 16.0(9) . . . . ? O1 Eu1 O6 C58 50.6(8) . . . . ? C31 Eu1 O6 C58 -63.4(9) . . . . ? C39 Eu1 O6 C58 -147.5(9) . . . . ? Eu2 Eu1 O6 C58 -107.0(8) . . . . ? O5 Eu1 O6 C57 -7.7(8) . . . . ? O4 Eu1 O6 C57 -26.2(9) . . . . ? O3 Eu1 O6 C57 136.6(9) . . . . ? O2 Eu1 O6 C57 -132.1(8) . . . . ? O1 Eu1 O6 C57 -97.5(8) . . . . ? C31 Eu1 O6 C57 148.6(9) . . . . ? C39 Eu1 O6 C57 64.5(8) . . . . ? Eu2 Eu1 O6 C57 105.0(8) . . . . ? O9 Eu2 O7 C60 -23.5(9) . . . . ? O8 Eu2 O7 C60 -2.3(8) . . . . ? O11 Eu2 O7 C60 -148.1(9) . . . . ? O12 Eu2 O7 C60 152.8(9) . . . . ? O10 Eu2 O7 C60 -87.6(8) . . . . ? C39 Eu2 O7 C60 147.7(10) . . . . ? C31 Eu2 O7 C60 72.1(8) . . . . ? Eu1 Eu2 O7 C60 90.0(8) . . . . ? O9 Eu2 O7 C59 124.2(9) . . . . ? O8 Eu2 O7 C59 145.4(10) . . . . ? O11 Eu2 O7 C59 -0.4(9) . . . . ? O12 Eu2 O7 C59 -59.6(9) . . . . ? O10 Eu2 O7 C59 60.0(9) . . . . ? C39 Eu2 O7 C59 -64.7(14) . . . . ? C31 Eu2 O7 C59 -140.3(9) . . . . ? Eu1 Eu2 O7 C59 -122.4(9) . . . . ? O9 Eu2 O8 C61 -166.9(8) . . . . ? O7 Eu2 O8 C61 34.5(7) . . . . ? O11 Eu2 O8 C61 83.6(8) . . . . ? O12 Eu2 O8 C61 3.1(8) . . . . ? O10 Eu2 O8 C61 116.4(7) . . . . ? C39 Eu2 O8 C61 -132.4(7) . . . . ? C31 Eu2 O8 C61 -64.3(7) . . . . ? Eu1 Eu2 O8 C61 -91.1(7) . . . . ? O9 Eu2 O8 C62 -38.9(7) . . . . ? O7 Eu2 O8 C62 162.5(8) . . . . ? O11 Eu2 O8 C62 -148.5(7) . . . . ? O12 Eu2 O8 C62 131.1(7) . . . . ? O10 Eu2 O8 C62 -115.7(8) . . . . ? C39 Eu2 O8 C62 -4.5(9) . . . . ? C31 Eu2 O8 C62 63.6(7) . . . . ? Eu1 Eu2 O8 C62 36.8(8) . . . . ? O8 Eu2 O9 C63 12.5(8) . . . . ? O7 Eu2 O9 C63 33.7(9) . . . . ? O11 Eu2 O9 C63 136.2(8) . . . . ? O12 Eu2 O9 C63 -129.8(12) . . . . ? O10 Eu2 O9 C63 100.3(9) . . . . ? C39 Eu2 O9 C63 -143.4(9) . . . . ? C31 Eu2 O9 C63 -60.0(9) . . . . ? Eu1 Eu2 O9 C63 -101.6(8) . . . . ? O8 Eu2 O9 C64 -139.5(9) . . . . ? O7 Eu2 O9 C64 -118.3(8) . . . . ? O11 Eu2 O9 C64 -15.8(9) . . . . ? O12 Eu2 O9 C64 78.2(15) . . . . ? O10 Eu2 O9 C64 -51.7(8) . . . . ? C39 Eu2 O9 C64 64.6(8) . . . . ? C31 Eu2 O9 C64 148.0(8) . . . . ? Eu1 Eu2 O9 C64 106.4(8) . . . . ? O9 Eu2 O10 C66 140.4(9) . . . . ? O8 Eu2 O10 C66 -157.5(9) . . . . ? O7 Eu2 O10 C66 -95.2(9) . . . . ? O11 Eu2 O10 C66 -5.1(9) . . . . ? O12 Eu2 O10 C66 -29.0(10) . . . . ? C39 Eu2 O10 C66 68.2(9) . . . . ? C31 Eu2 O10 C66 -159.4(9) . . . . ? Eu1 Eu2 O10 C66 88.8(9) . . . . ? O9 Eu2 O10 C65 -60.3(9) . . . . ? O8 Eu2 O10 C65 1.9(9) . . . . ? O7 Eu2 O10 C65 64.2(9) . . . . ? O11 Eu2 O10 C65 154.3(10) . . . . ? O12 Eu2 O10 C65 130.4(9) . . . . ? C39 Eu2 O10 C65 -132.4(9) . . . . ? C31 Eu2 O10 C65 0.0(14) . . . . ? Eu1 Eu2 O10 C65 -111.9(9) . . . . ? O9 Eu2 O11 C67 -8.1(9) . . . . ? O8 Eu2 O11 C67 70.5(9) . . . . ? O7 Eu2 O11 C67 112.2(8) . . . . ? O12 Eu2 O11 C67 -173.2(9) . . . . ? O10 Eu2 O11 C67 32.4(8) . . . . ? C39 Eu2 O11 C67 -84.7(9) . . . . ? C31 Eu2 O11 C67 -162.6(8) . . . . ? Eu1 Eu2 O11 C67 -115.1(8) . . . . ? O9 Eu2 O11 C68 126.9(8) . . . . ? O8 Eu2 O11 C68 -154.5(8) . . . . ? O7 Eu2 O11 C68 -112.8(8) . . . . ? O12 Eu2 O11 C68 -38.2(8) . . . . ? O10 Eu2 O11 C68 167.4(9) . . . . ? C39 Eu2 O11 C68 50.3(8) . . . . ? C31 Eu2 O11 C68 -27.6(10) . . . . ? Eu1 Eu2 O11 C68 19.8(9) . . . . ? O9 Eu2 O12 C70 113.8(13) . . . . ? O8 Eu2 O12 C70 -22.7(10) . . . . ? O7 Eu2 O12 C70 -51.1(9) . . . . ? O11 Eu2 O12 C70 -144.1(10) . . . . ? O10 Eu2 O12 C70 -120.0(9) . . . . ? C39 Eu2 O12 C70 127.2(9) . . . . ? C31 Eu2 O12 C70 42.8(9) . . . . ? Eu1 Eu2 O12 C70 85.3(9) . . . . ? O9 Eu2 O12 C69 -94.3(14) . . . . ? O8 Eu2 O12 C69 129.1(8) . . . . ? O7 Eu2 O12 C69 100.8(8) . . . . ? O11 Eu2 O12 C69 7.7(8) . . . . ? O10 Eu2 O12 C69 31.9(9) . . . . ? C39 Eu2 O12 C69 -80.9(8) . . . . ? C31 Eu2 O12 C69 -165.4(9) . . . . ? Eu1 Eu2 O12 C69 -122.9(8) . . . . ? C3 P2 C1 C4 178.6(11) . . . . ? C3 P2 C1 P1 -0.8(8) . . . . ? C2 P1 C1 C4 -178.8(10) . . . . ? C2 P1 C1 P2 0.7(8) . . . . ? C1 P1 C2 C3 -0.2(10) . . . . ? C1 P1 C2 C8 178.5(9) . . . . ? C8 C2 C3 C12 2(2) . . . . ? P1 C2 C3 C12 -179.3(11) . . . . ? C8 C2 C3 P2 -178.8(10) . . . . ? P1 C2 C3 P2 -0.3(11) . . . . ? C1 P2 C3 C2 0.7(10) . . . . ? C1 P2 C3 C12 179.9(10) . . . . ? P2 C1 C4 C6 38.0(19) . . . . ? P1 C1 C4 C6 -142.6(14) . . . . ? P2 C1 C4 C7 -81.8(18) . . . . ? P1 C1 C4 C7 97.7(17) . . . . ? P2 C1 C4 C5 160.9(12) . . . . ? P1 C1 C4 C5 -19.7(17) . . . . ? C3 C2 C8 C9 -58.5(17) . . . . ? P1 C2 C8 C9 123.0(11) . . . . ? C3 C2 C8 C11 69(2) . . . . ? P1 C2 C8 C11 -109.3(15) . . . . ? C3 C2 C8 C10 -173.8(14) . . . . ? P1 C2 C8 C10 7.7(15) . . . . ? C2 C3 C12 C15 72(2) . . . . ? P2 C3 C12 C15 -107.4(16) . . . . ? C2 C3 C12 C14 -43(3) . . . . ? P2 C3 C12 C14 138.5(19) . . . . ? C2 C3 C12 C13 -169(2) . . . . ? P2 C3 C12 C13 12(2) . . . . ? C18 P4 C16 C19 176.2(9) . . . . ? C18 P4 C16 P3 0.3(7) . . . . ? C17 P3 C16 C19 -177.0(9) . . . . ? C17 P3 C16 P4 -1.1(7) . . . . ? C16 P3 C17 C23 176.1(10) . . . . ? C16 P3 C17 C18 1.6(8) . . . . ? C23 C17 C18 C27 9.6(19) . . . . ? P3 C17 C18 C27 -176.2(9) . . . . ? C23 C17 C18 P4 -175.7(9) . . . . ? P3 C17 C18 P4 -1.5(10) . . . . ? C16 P4 C18 C17 0.8(9) . . . . ? C16 P4 C18 C27 176.2(8) . . . . ? P4 C16 C19 C21 -65.8(13) . . . . ? P3 C16 C19 C21 109.7(11) . . . . ? P4 C16 C19 C20 49.6(13) . . . . ? P3 C16 C19 C20 -134.8(10) . . . . ? P4 C16 C19 C22 169.3(9) . . . . ? P3 C16 C19 C22 -15.2(14) . . . . ? C18 C17 C23 C26 75.4(17) . . . . ? P3 C17 C23 C26 -98.2(15) . . . . ? C18 C17 C23 C24 -167.8(11) . . . . ? P3 C17 C23 C24 18.6(15) . . . . ? C18 C17 C23 C25 -53.1(18) . . . . ? P3 C17 C23 C25 133.3(12) . . . . ? C17 C18 C27 C30 -52.4(17) . . . . ? P4 C18 C27 C30 133.0(11) . . . . ? C17 C18 C27 C29 76.4(15) . . . . ? P4 C18 C27 C29 -98.2(12) . . . . ? C17 C18 C27 C28 -168.1(12) . . . . ? P4 C18 C27 C28 17.2(13) . . . . ? O5 Eu1 C31 C32 115.2(9) . . . . ? O4 Eu1 C31 C32 -108.4(13) . . . . ? O3 Eu1 C31 C32 -95.6(9) . . . . ? O2 Eu1 C31 C32 -35.9(9) . . . . ? O1 Eu1 C31 C32 21.2(9) . . . . ? O6 Eu1 C31 C32 87.8(9) . . . . ? C39 Eu1 C31 C32 -175.4(9) . . . . ? Eu2 Eu1 C31 C32 -177.7(11) . . . . ? O5 Eu1 C31 Eu2 -67.1(4) . . . . ? O4 Eu1 C31 Eu2 69.2(11) . . . . ? O3 Eu1 C31 Eu2 82.0(3) . . . . ? O2 Eu1 C31 Eu2 141.8(3) . . . . ? O1 Eu1 C31 Eu2 -161.1(2) . . . . ? O6 Eu1 C31 Eu2 -94.5(3) . . . . ? C39 Eu1 C31 Eu2 2.3(3) . . . . ? O9 Eu2 C31 C32 94.4(15) . . . . ? O8 Eu2 C31 C32 35.8(14) . . . . ? O7 Eu2 C31 C32 -24.2(15) . . . . ? O11 Eu2 C31 C32 -106.8(14) . . . . ? O12 Eu2 C31 C32 -97.7(15) . . . . ? O10 Eu2 C31 C32 37.7(19) . . . . ? C39 Eu2 C31 C32 174.1(15) . . . . ? Eu1 Eu2 C31 C32 176.4(16) . . . . ? O9 Eu2 C31 Eu1 -82.0(3) . . . . ? O8 Eu2 C31 Eu1 -140.6(3) . . . . ? O7 Eu2 C31 Eu1 159.4(3) . . . . ? O11 Eu2 C31 Eu1 76.8(5) . . . . ? O12 Eu2 C31 Eu1 85.9(3) . . . . ? O10 Eu2 C31 Eu1 -138.7(6) . . . . ? C39 Eu2 C31 Eu1 -2.3(3) . . . . ? Eu1 C31 C32 C33 131(16) . . . . ? Eu2 C31 C32 C33 -45(17) . . . . ? C31 C32 C33 C38 -11(17) . . . . ? C31 C32 C33 C34 174(16) . . . . ? C38 C33 C34 C35 5(2) . . . . ? C32 C33 C34 C35 -178.9(13) . . . . ? C33 C34 C35 C36 0(2) . . . . ? C34 C35 C36 C37 -4(2) . . . . ? C35 C36 C37 C38 2(2) . . . . ? C34 C33 C38 C37 -7.2(18) . . . . ? C32 C33 C38 C37 177.0(11) . . . . ? C36 C37 C38 C33 4(2) . . . . ? O5 Eu1 C39 C40 -64.0(16) . . . . ? O4 Eu1 C39 C40 -2.6(16) . . . . ? O3 Eu1 C39 C40 74.6(16) . . . . ? O2 Eu1 C39 C40 79.9(16) . . . . ? O1 Eu1 C39 C40 -66.4(19) . . . . ? O6 Eu1 C39 C40 -121.7(16) . . . . ? C31 Eu1 C39 C40 162.5(16) . . . . ? Eu2 Eu1 C39 C40 164.9(18) . . . . ? O5 Eu1 C39 Eu2 131.2(3) . . . . ? O4 Eu1 C39 Eu2 -167.4(3) . . . . ? O3 Eu1 C39 Eu2 -90.2(3) . . . . ? O2 Eu1 C39 Eu2 -85.0(4) . . . . ? O1 Eu1 C39 Eu2 128.7(7) . . . . ? O6 Eu1 C39 Eu2 73.5(3) . . . . ? C31 Eu1 C39 Eu2 -2.4(3) . . . . ? O9 Eu2 C39 C40 -74.2(8) . . . . ? O8 Eu2 C39 C40 -104.3(8) . . . . ? O7 Eu2 C39 C40 113.7(11) . . . . ? O11 Eu2 C39 C40 49.9(8) . . . . ? O12 Eu2 C39 C40 108.8(8) . . . . ? O10 Eu2 C39 C40 -6.2(9) . . . . ? C31 Eu2 C39 C40 -169.5(8) . . . . ? Eu1 Eu2 C39 C40 -171.8(10) . . . . ? O9 Eu2 C39 Eu1 97.6(3) . . . . ? O8 Eu2 C39 Eu1 67.6(5) . . . . ? O7 Eu2 C39 Eu1 -74.4(10) . . . . ? O11 Eu2 C39 Eu1 -138.2(3) . . . . ? O12 Eu2 C39 Eu1 -79.4(3) . . . . ? O10 Eu2 C39 Eu1 165.6(2) . . . . ? C31 Eu2 C39 Eu1 2.3(3) . . . . ? Eu1 C39 C40 C41 50(62) . . . . ? Eu2 C39 C40 C41 -146(61) . . . . ? C39 C40 C41 C46 62(62) . . . . ? C39 C40 C41 C42 -118(61) . . . . ? C46 C41 C42 C43 -1.0(18) . . . . ? C40 C41 C42 C43 179.2(11) . . . . ? C41 C42 C43 C44 1(2) . . . . ? C42 C43 C44 C45 -3(2) . . . . ? C43 C44 C45 C46 5(2) . . . . ? C44 C45 C46 C41 -5(2) . . . . ? C42 C41 C46 C45 2.7(19) . . . . ? C40 C41 C46 C45 -177.5(12) . . . . ? C47 O1 C48 C49 178.0(10) . . . . ? Eu1 O1 C48 C49 24.4(12) . . . . ? C50 O2 C49 C48 -170.8(9) . . . . ? Eu1 O2 C49 C48 60.5(10) . . . . ? O1 C48 C49 O2 -54.3(12) . . . . ? C49 O2 C50 C51 167.5(9) . . . . ? Eu1 O2 C50 C51 -63.4(10) . . . . ? C52 O3 C51 C50 -178.4(10) . . . . ? Eu1 O3 C51 C50 -20.9(12) . . . . ? O2 C50 C51 O3 53.6(12) . . . . ? C53 O4 C54 C55 177.2(10) . . . . ? Eu1 O4 C54 C55 29.7(12) . . . . ? C56 O5 C55 C54 -172.5(9) . . . . ? Eu1 O5 C55 C54 59.5(9) . . . . ? O4 C54 C55 O5 -58.2(12) . . . . ? C55 O5 C56 C57 166.6(8) . . . . ? Eu1 O5 C56 C57 -64.9(9) . . . . ? C58 O6 C57 C56 -171.4(10) . . . . ? Eu1 O6 C57 C56 -20.4(12) . . . . ? O5 C56 C57 O6 55.4(12) . . . . ? C59 O7 C60 C61 179.8(11) . . . . ? Eu2 O7 C60 C61 -28.8(14) . . . . ? C62 O8 C61 C60 172.4(9) . . . . ? Eu2 O8 C61 C60 -62.8(10) . . . . ? O7 C60 C61 O8 58.8(13) . . . . ? C61 O8 C62 C63 -169.4(9) . . . . ? Eu2 O8 C62 C63 64.4(9) . . . . ? C64 O9 C63 C62 171.1(10) . . . . ? Eu2 O9 C63 C62 15.7(13) . . . . ? O8 C62 C63 O9 -51.8(12) . . . . ? C65 O10 C66 C67 178.4(12) . . . . ? Eu2 O10 C66 C67 -19.7(15) . . . . ? C68 O11 C67 C66 168.2(11) . . . . ? Eu2 O11 C67 C66 -57.8(13) . . . . ? O10 C66 C67 O11 49.4(15) . . . . ? C67 O11 C68 C69 -161.2(11) . . . . ? Eu2 O11 C68 C69 64.4(10) . . . . ? C70 O12 C69 C68 175.0(11) . . . . ? Eu2 O12 C69 C68 21.2(13) . . . . ? O11 C68 C69 O12 -53.1(12) . . . . ? _diffrn_measured_fraction_theta_max 0.988 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.988 _refine_diff_density_max 1.623 _refine_diff_density_min -1.882 _refine_diff_density_rms 0.183 # Attachment 'Yb2cif.txt' data_C:Craig\ybph5\YBPH51.CIF _database_code_depnum_ccdc_archive 'CCDC 286666' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ybph51 _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C94 H76 O2 Yb2' _chemical_formula_weight 1583.72 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 triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 12.4427(2) _cell_length_b 13.1004(1) _cell_length_c 13.3179(2) _cell_angle_alpha 116.42(1) _cell_angle_beta 99.74(1) _cell_angle_gamma 102.07(1) _cell_volume 1814.0(2) _cell_formula_units_Z 1 _cell_measurement_temperature 123(2) _cell_measurement_reflns_used 28080 _cell_measurement_theta_min 3.32 _cell_measurement_theta_max 28.26 _exptl_crystal_description plate _exptl_crystal_colour red _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.450 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 796 _exptl_absorpt_coefficient_mu 2.613 _exptl_absorpt_correction_type gaussian _exptl_absorpt_correction_T_min 0.655 _exptl_absorpt_correction_T_max 0.864 _exptl_absorpt_process_details SORTAV _exptl_special_details ; ? ; _diffrn_ambient_temperature 123(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 Kappa CCD' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number none _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 28080 _diffrn_reflns_av_R_equivalents 0.0836 _diffrn_reflns_av_sigmaI/netI 0.0841 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_theta_min 3.32 _diffrn_reflns_theta_max 28.26 _reflns_number_total 8749 _reflns_number_gt 6863 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Nonius Collect' _computing_cell_refinement DENZO-SMN _computing_data_reduction 'X -Seed' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'X-Seed / POV-Ray' _computing_publication_material 'Microsoft Office 2000' _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^)+(0.0352P)^2^+9.9904P] 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 8749 _refine_ls_number_parameters 442 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0820 _refine_ls_R_factor_gt 0.0551 _refine_ls_wR_factor_ref 0.1316 _refine_ls_wR_factor_gt 0.1225 _refine_ls_goodness_of_fit_ref 1.148 _refine_ls_restrained_S_all 1.148 _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 0.96459(3) 0.89110(3) 0.54713(3) 0.02268(10) Uani 1 1 d . . . O1 O 0.8554(4) 0.9784(4) 0.6716(4) 0.0332(11) Uani 1 1 d . . . C1 C 1.0688(5) 0.7568(5) 0.6118(5) 0.0179(12) Uani 1 1 d . . . C2 C 1.0756(5) 0.7224(5) 0.4952(5) 0.0180(12) Uani 1 1 d . . . C3 C 0.9613(5) 0.6599(5) 0.4158(5) 0.0167(11) Uani 1 1 d . . . C4 C 0.8847(5) 0.6551(5) 0.4833(5) 0.0151(11) Uani 1 1 d . . . C5 C 0.9506(5) 0.7145(5) 0.6041(5) 0.0160(11) Uani 1 1 d . . . C6 C 0.8976(6) 1.0578(7) 0.7985(6) 0.0365(17) Uani 1 1 d . . . H6A H 0.9731 1.1185 0.8217 0.044 Uiso 1 1 calc R . . H6B H 0.9059 1.0114 0.8394 0.044 Uiso 1 1 calc R . . C7 C 0.8071(7) 1.1174(8) 0.8274(8) 0.054(2) Uani 1 1 d . . . H7A H 0.8054 1.1413 0.9087 0.065 Uiso 1 1 calc R . . H7B H 0.8205 1.1893 0.8178 0.065 Uiso 1 1 calc R . . C8 C 0.6973(8) 1.0203(9) 0.7390(8) 0.056(2) Uani 1 1 d . . . H8A H 0.6363 1.0548 0.7259 0.068 Uiso 1 1 calc R . . H8B H 0.6692 0.9619 0.7643 0.068 Uiso 1 1 calc R . . C9 C 0.7342(7) 0.9622(8) 0.6299(7) 0.044(2) Uani 1 1 d . . . H9A H 0.6890 0.8756 0.5812 0.053 Uiso 1 1 calc R . . H9B H 0.7228 1.0016 0.5822 0.053 Uiso 1 1 calc R . . C11 C 1.1668(5) 0.8218(5) 0.7223(5) 0.0204(12) Uani 1 1 d . . . C12 C 1.2614(5) 0.7828(6) 0.7309(6) 0.0254(14) Uani 1 1 d . . . H12 H 1.2673 0.7180 0.6634 0.030 Uiso 1 1 calc R . . C13 C 1.3473(6) 0.8369(7) 0.8364(6) 0.0353(16) Uani 1 1 d . . . H13 H 1.4114 0.8089 0.8414 0.042 Uiso 1 1 calc R . . C14 C 1.3399(6) 0.9322(7) 0.9349(6) 0.0397(18) Uani 1 1 d . . . H14 H 1.3993 0.9697 1.0072 0.048 Uiso 1 1 calc R . . C15 C 1.2469(7) 0.9729(7) 0.9287(6) 0.0409(18) Uani 1 1 d . . . H15 H 1.2416 1.0376 0.9966 0.049 Uiso 1 1 calc R . . C16 C 1.1600(6) 0.9179(6) 0.8211(6) 0.0279(14) Uani 1 1 d . . . H16 H 1.0963 0.9466 0.8159 0.033 Uiso 1 1 calc R . . C21 C 1.1834(5) 0.7389(5) 0.4619(5) 0.0188(12) Uani 1 1 d . . . C22 C 1.1996(5) 0.6429(6) 0.3689(6) 0.0240(13) Uani 1 1 d . . . H22 H 1.1400 0.5673 0.3249 0.029 Uiso 1 1 calc R . . C23 C 1.3019(6) 0.6569(7) 0.3402(7) 0.0339(16) Uani 1 1 d . . . H23 H 1.3116 0.5905 0.2774 0.041 Uiso 1 1 calc R . . C24 C 1.3894(6) 0.7657(7) 0.4014(7) 0.0415(19) Uani 1 1 d . . . H24 H 1.4593 0.7749 0.3816 0.050 Uiso 1 1 calc R . . C25 C 1.3733(6) 0.8607(7) 0.4920(7) 0.0354(17) Uani 1 1 d . . . H25 H 1.4330 0.9362 0.5346 0.042 Uiso 1 1 calc R . . C26 C 1.2723(5) 0.8490(6) 0.5224(6) 0.0244(13) Uani 1 1 d . . . H26 H 1.2635 0.9163 0.5850 0.029 Uiso 1 1 calc R . . C30 C 0.9268(5) 0.6019(5) 0.2861(5) 0.0180(12) Uani 1 1 d . . . C31 C 0.8483(5) 0.4863(6) 0.2160(5) 0.0244(13) Uani 1 1 d . . . H31 H 0.8157 0.4444 0.2520 0.029 Uiso 1 1 calc R . . C32 C 0.8167(6) 0.4309(6) 0.0941(6) 0.0319(16) Uani 1 1 d . . . H32 H 0.7622 0.3523 0.0475 0.038 Uiso 1 1 calc R . . C33 C 0.8646(6) 0.4902(7) 0.0413(6) 0.0351(17) Uani 1 1 d . . . H33 H 0.8444 0.4517 -0.0420 0.042 Uiso 1 1 calc R . . C34 C 0.9412(6) 0.6041(7) 0.1080(6) 0.0328(16) Uani 1 1 d . . . H34 H 0.9729 0.6452 0.0710 0.039 Uiso 1 1 calc R . . C35 C 0.9730(5) 0.6606(6) 0.2307(5) 0.0230(13) Uani 1 1 d . . . H35 H 1.0266 0.7397 0.2764 0.028 Uiso 1 1 calc R . . C41 C 0.7575(5) 0.5961(5) 0.4351(5) 0.0168(11) Uani 1 1 d . . . C42 C 0.7022(5) 0.5085(5) 0.4593(5) 0.0244(13) Uani 1 1 d . . . H42 H 0.7460 0.4880 0.5089 0.029 Uiso 1 1 calc R . . C43 C 0.5839(6) 0.4513(6) 0.4113(6) 0.0345(17) Uani 1 1 d . . . H43 H 0.5472 0.3906 0.4263 0.041 Uiso 1 1 calc R . . C44 C 0.5197(6) 0.4834(7) 0.3412(6) 0.0377(18) Uani 1 1 d . . . H44 H 0.4387 0.4453 0.3096 0.045 Uiso 1 1 calc R . . C45 C 0.5718(5) 0.5697(6) 0.3168(6) 0.0297(15) Uani 1 1 d . . . H45 H 0.5272 0.5903 0.2679 0.036 Uiso 1 1 calc R . . C46 C 0.6907(5) 0.6265(6) 0.3645(5) 0.0210(13) Uani 1 1 d . . . H46 H 0.7266 0.6869 0.3486 0.025 Uiso 1 1 calc R . . C51 C 0.9084(5) 0.7184(5) 0.7029(5) 0.0216(13) Uani 1 1 d . . . C52 C 0.9657(6) 0.6879(6) 0.7790(6) 0.0319(16) Uani 1 1 d . . . H52 H 1.0335 0.6675 0.7687 0.038 Uiso 1 1 calc R . . C53 C 0.9265(8) 0.6867(8) 0.8688(7) 0.046(2) Uani 1 1 d . . . H53 H 0.9666 0.6639 0.9185 0.055 Uiso 1 1 calc R . . C54 C 0.8304(8) 0.7178(7) 0.8880(6) 0.049(2) Uani 1 1 d . . . H54 H 0.8059 0.7202 0.9526 0.059 Uiso 1 1 calc R . . C55 C 0.7698(6) 0.7455(6) 0.8127(6) 0.0358(17) Uani 1 1 d . . . H55 H 0.7012 0.7640 0.8234 0.043 Uiso 1 1 calc R . . C56 C 0.8086(6) 0.7467(5) 0.7205(6) 0.0249(14) Uani 1 1 d . . . H56 H 0.7666 0.7668 0.6694 0.030 Uiso 1 1 calc R . . C100 C 1.1285(5) 1.0813(5) 0.6203(5) 0.0187(12) Uani 1 1 d . . . C101 C 1.2083(6) 1.1296(6) 0.7023(6) 0.0308(15) Uani 1 1 d . . . C111 C 1.3098(6) 1.1973(6) 0.8056(6) 0.0306(15) Uani 1 1 d . . . C112 C 1.3212(6) 1.3122(7) 0.8913(6) 0.0392(18) Uani 1 1 d . . . H112 H 1.2644 1.3478 0.8801 0.047 Uiso 1 1 calc R . . C113 C 1.4132(7) 1.3763(8) 0.9925(7) 0.052(2) Uani 1 1 d . . . H113 H 1.4185 1.4544 1.0509 0.062 Uiso 1 1 calc R . . C114 C 1.4969(7) 1.3269(9) 1.0085(7) 0.055(2) Uani 1 1 d . . . H114 H 1.5603 1.3707 1.0782 0.066 Uiso 1 1 calc R . . C115 C 1.4891(8) 1.2137(8) 0.9234(8) 0.067(3) Uani 1 1 d . . . H115 H 1.5479 1.1802 0.9339 0.080 Uiso 1 1 calc R . . C116 C 1.3975(8) 1.1500(8) 0.8249(8) 0.058(3) Uani 1 1 d . . . H116 H 1.3926 1.0716 0.7675 0.069 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 Yb1 0.03039(16) 0.01818(14) 0.02768(16) 0.01446(12) 0.01299(11) 0.01286(11) O1 0.040(3) 0.034(3) 0.042(3) 0.023(2) 0.023(2) 0.024(2) C1 0.019(3) 0.012(3) 0.020(3) 0.005(2) 0.005(2) 0.008(2) C2 0.020(3) 0.016(3) 0.020(3) 0.009(2) 0.007(2) 0.009(2) C3 0.022(3) 0.012(3) 0.015(3) 0.006(2) 0.003(2) 0.005(2) C4 0.018(3) 0.013(3) 0.015(3) 0.007(2) 0.006(2) 0.005(2) C5 0.019(3) 0.014(3) 0.016(3) 0.009(2) 0.004(2) 0.003(2) C6 0.038(4) 0.027(4) 0.037(4) 0.009(3) 0.015(3) 0.012(3) C7 0.056(5) 0.035(5) 0.066(6) 0.013(4) 0.033(5) 0.020(4) C8 0.049(5) 0.065(6) 0.059(6) 0.026(5) 0.029(5) 0.029(5) C9 0.045(5) 0.065(6) 0.043(5) 0.033(4) 0.021(4) 0.036(4) C11 0.024(3) 0.020(3) 0.020(3) 0.012(3) 0.005(2) 0.009(2) C12 0.026(3) 0.021(3) 0.022(3) 0.005(3) 0.007(3) 0.008(3) C13 0.027(4) 0.040(4) 0.032(4) 0.014(3) 0.000(3) 0.013(3) C14 0.030(4) 0.038(4) 0.028(4) 0.007(3) -0.011(3) 0.004(3) C15 0.046(4) 0.032(4) 0.021(4) 0.000(3) -0.002(3) 0.010(3) C16 0.028(3) 0.022(3) 0.023(3) 0.004(3) 0.003(3) 0.007(3) C21 0.018(3) 0.019(3) 0.022(3) 0.012(3) 0.005(2) 0.008(2) C22 0.025(3) 0.022(3) 0.027(3) 0.013(3) 0.008(3) 0.009(3) C23 0.030(4) 0.039(4) 0.040(4) 0.020(4) 0.018(3) 0.018(3) C24 0.027(4) 0.048(5) 0.060(5) 0.029(4) 0.025(4) 0.019(4) C25 0.022(3) 0.034(4) 0.055(5) 0.026(4) 0.013(3) 0.007(3) C26 0.020(3) 0.024(3) 0.029(3) 0.013(3) 0.007(3) 0.008(3) C30 0.018(3) 0.018(3) 0.018(3) 0.007(2) 0.005(2) 0.010(2) C31 0.022(3) 0.025(3) 0.022(3) 0.007(3) 0.007(3) 0.009(3) C32 0.026(3) 0.033(4) 0.021(3) 0.000(3) 0.001(3) 0.015(3) C33 0.034(4) 0.054(5) 0.017(3) 0.012(3) 0.009(3) 0.025(4) C34 0.044(4) 0.045(4) 0.024(3) 0.023(3) 0.015(3) 0.023(4) C35 0.025(3) 0.027(3) 0.023(3) 0.013(3) 0.010(3) 0.014(3) C41 0.018(3) 0.014(3) 0.012(3) 0.002(2) 0.006(2) 0.003(2) C42 0.029(3) 0.015(3) 0.023(3) 0.004(3) 0.012(3) 0.006(3) C43 0.035(4) 0.018(3) 0.034(4) 0.001(3) 0.018(3) -0.003(3) C44 0.013(3) 0.036(4) 0.035(4) 0.000(3) 0.002(3) -0.003(3) C45 0.022(3) 0.029(4) 0.027(3) 0.005(3) 0.003(3) 0.009(3) C46 0.021(3) 0.023(3) 0.018(3) 0.008(3) 0.005(2) 0.007(3) C51 0.027(3) 0.009(3) 0.014(3) 0.001(2) -0.001(2) -0.002(2) C52 0.035(4) 0.029(4) 0.022(3) 0.010(3) 0.004(3) 0.001(3) C53 0.059(5) 0.050(5) 0.029(4) 0.026(4) 0.009(4) 0.007(4) C54 0.070(6) 0.043(5) 0.018(4) 0.012(3) 0.014(4) -0.007(4) C55 0.038(4) 0.022(4) 0.027(4) -0.001(3) 0.015(3) -0.004(3) C56 0.035(4) 0.012(3) 0.024(3) 0.004(3) 0.014(3) 0.006(3) C100 0.018(3) 0.009(3) 0.021(3) 0.005(2) -0.003(2) 0.003(2) C101 0.039(4) 0.022(3) 0.039(4) 0.020(3) 0.016(3) 0.012(3) C111 0.028(4) 0.027(4) 0.032(4) 0.014(3) 0.005(3) 0.005(3) C112 0.037(4) 0.042(4) 0.025(4) 0.006(3) 0.007(3) 0.016(3) C113 0.038(4) 0.052(5) 0.033(4) -0.002(4) 0.003(4) 0.012(4) C114 0.037(5) 0.061(6) 0.036(5) 0.007(4) -0.010(4) 0.012(4) C115 0.048(5) 0.046(5) 0.063(6) 0.005(5) -0.027(5) 0.019(4) C116 0.058(6) 0.037(5) 0.055(6) 0.011(4) -0.007(4) 0.020(4) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Yb1 O1 2.371(5) . ? Yb1 C100 2.522(6) . ? Yb1 C100 2.542(6) 2_776 ? Yb1 C4 2.713(6) . ? Yb1 C5 2.720(5) . ? Yb1 C3 2.729(6) . ? Yb1 C1 2.729(6) . ? Yb1 C2 2.740(6) . ? Yb1 Yb1 3.6060(10) 2_776 ? O1 C9 1.452(9) . ? O1 C6 1.457(9) . ? C1 C5 1.428(8) . ? C1 C2 1.435(8) . ? C1 C11 1.491(8) . ? C2 C3 1.430(8) . ? C2 C21 1.485(8) . ? C3 C4 1.427(8) . ? C3 C30 1.480(8) . ? C4 C5 1.428(8) . ? C4 C41 1.489(8) . ? C5 C51 1.480(8) . ? C6 C7 1.508(10) . ? C7 C8 1.505(12) . ? C8 C9 1.512(11) . ? C11 C12 1.385(8) . ? C11 C16 1.390(9) . ? C12 C13 1.381(9) . ? C13 C14 1.385(11) . ? C14 C15 1.375(11) . ? C15 C16 1.405(9) . ? C21 C26 1.396(8) . ? C21 C22 1.402(9) . ? C22 C23 1.389(9) . ? C23 C24 1.377(11) . ? C24 C25 1.376(11) . ? C25 C26 1.383(9) . ? C30 C31 1.390(8) . ? C30 C35 1.390(8) . ? C31 C32 1.391(9) . ? C32 C33 1.373(10) . ? C33 C34 1.365(10) . ? C34 C35 1.398(9) . ? C41 C46 1.393(8) . ? C41 C42 1.403(8) . ? C42 C43 1.390(9) . ? C43 C44 1.386(11) . ? C44 C45 1.376(10) . ? C45 C46 1.395(9) . ? C51 C52 1.390(9) . ? C51 C56 1.396(9) . ? C52 C53 1.371(10) . ? C53 C54 1.370(12) . ? C54 C55 1.374(12) . ? C55 C56 1.398(9) . ? C100 C101 1.156(9) . ? C100 Yb1 2.542(6) 2_776 ? C101 C111 1.460(10) . ? C111 C112 1.385(10) . ? C111 C116 1.402(11) . ? C112 C113 1.378(10) . ? C113 C114 1.371(12) . ? C114 C115 1.378(12) . ? C115 C116 1.357(11) . ? 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 C100 97.36(19) . . ? O1 Yb1 C100 96.19(18) . 2_776 ? C100 Yb1 C100 89.19(18) . 2_776 ? O1 Yb1 C4 102.91(17) . . ? C100 Yb1 C4 151.01(17) . . ? C100 Yb1 C4 108.74(17) 2_776 . ? O1 Yb1 C5 91.97(17) . . ? C100 Yb1 C5 129.64(17) . . ? C100 Yb1 C5 138.87(17) 2_776 . ? C4 Yb1 C5 30.48(16) . . ? O1 Yb1 C3 133.13(17) . . ? C100 Yb1 C3 127.21(18) . . ? C100 Yb1 C3 97.96(18) 2_776 . ? C4 Yb1 C3 30.40(16) . . ? C5 Yb1 C3 50.36(17) . . ? O1 Yb1 C1 112.36(17) . . ? C100 Yb1 C1 102.85(18) . . ? C100 Yb1 C1 146.87(18) 2_776 . ? C4 Yb1 C1 50.16(17) . . ? C5 Yb1 C1 30.39(17) . . ? C3 Yb1 C1 50.27(17) . . ? O1 Yb1 C2 141.30(16) . . ? C100 Yb1 C2 101.74(18) . . ? C100 Yb1 C2 117.26(18) 2_776 . ? C4 Yb1 C2 50.04(17) . . ? C5 Yb1 C2 50.20(17) . . ? C3 Yb1 C2 30.31(17) . . ? C1 Yb1 C2 30.43(17) . . ? O1 Yb1 Yb1 99.53(11) . 2_776 ? C100 Yb1 Yb1 44.82(13) . 2_776 ? C100 Yb1 Yb1 44.37(13) 2_776 2_776 ? C4 Yb1 Yb1 146.95(12) . 2_776 ? C5 Yb1 Yb1 167.72(12) . 2_776 ? C3 Yb1 Yb1 121.36(12) . 2_776 ? C1 Yb1 Yb1 138.23(12) . 2_776 ? C2 Yb1 Yb1 117.73(12) . 2_776 ? C9 O1 C6 109.4(5) . . ? C9 O1 Yb1 123.9(4) . . ? C6 O1 Yb1 126.7(4) . . ? C5 C1 C2 108.0(5) . . ? C5 C1 C11 125.1(5) . . ? C2 C1 C11 126.9(5) . . ? C5 C1 Yb1 74.5(3) . . ? C2 C1 Yb1 75.2(3) . . ? C11 C1 Yb1 117.7(4) . . ? C3 C2 C1 108.0(5) . . ? C3 C2 C21 126.0(5) . . ? C1 C2 C21 125.8(5) . . ? C3 C2 Yb1 74.4(3) . . ? C1 C2 Yb1 74.3(3) . . ? C21 C2 Yb1 121.5(4) . . ? C4 C3 C2 107.7(5) . . ? C4 C3 C30 124.9(5) . . ? C2 C3 C30 127.3(5) . . ? C4 C3 Yb1 74.2(3) . . ? C2 C3 Yb1 75.3(3) . . ? C30 C3 Yb1 119.7(4) . . ? C3 C4 C5 108.6(5) . . ? C3 C4 C41 125.5(5) . . ? C5 C4 C41 125.9(5) . . ? C3 C4 Yb1 75.4(3) . . ? C5 C4 Yb1 75.0(3) . . ? C41 C4 Yb1 116.7(4) . . ? C4 C5 C1 107.7(5) . . ? C4 C5 C51 126.9(5) . . ? C1 C5 C51 124.9(5) . . ? C4 C5 Yb1 74.5(3) . . ? C1 C5 Yb1 75.1(3) . . ? C51 C5 Yb1 122.4(4) . . ? O1 C6 C7 104.6(6) . . ? C8 C7 C6 102.9(7) . . ? C7 C8 C9 102.5(7) . . ? O1 C9 C8 105.8(6) . . ? C12 C11 C16 119.2(6) . . ? C12 C11 C1 121.0(5) . . ? C16 C11 C1 119.7(5) . . ? C13 C12 C11 120.7(6) . . ? C12 C13 C14 119.9(7) . . ? C15 C14 C13 120.5(6) . . ? C14 C15 C16 119.4(7) . . ? C11 C16 C15 120.2(6) . . ? C26 C21 C22 117.6(6) . . ? C26 C21 C2 121.8(5) . . ? C22 C21 C2 120.6(5) . . ? C23 C22 C21 120.7(6) . . ? C24 C23 C22 121.0(7) . . ? C25 C24 C23 118.5(7) . . ? C24 C25 C26 121.6(7) . . ? C25 C26 C21 120.6(6) . . ? C31 C30 C35 118.0(6) . . ? C31 C30 C3 121.0(5) . . ? C35 C30 C3 121.0(5) . . ? C30 C31 C32 121.2(6) . . ? C33 C32 C31 119.8(7) . . ? C34 C33 C32 120.3(6) . . ? C33 C34 C35 120.3(6) . . ? C30 C35 C34 120.5(6) . . ? C46 C41 C42 118.5(5) . . ? C46 C41 C4 120.6(5) . . ? C42 C41 C4 120.9(5) . . ? C43 C42 C41 120.5(6) . . ? C44 C43 C42 119.7(6) . . ? C45 C44 C43 120.9(6) . . ? C44 C45 C46 119.5(6) . . ? C41 C46 C45 120.9(6) . . ? C52 C51 C56 117.5(6) . . ? C52 C51 C5 120.0(6) . . ? C56 C51 C5 122.5(5) . . ? C53 C52 C51 121.3(7) . . ? C54 C53 C52 121.1(8) . . ? C53 C54 C55 119.2(7) . . ? C54 C55 C56 120.3(7) . . ? C51 C56 C55 120.5(7) . . ? C101 C100 Yb1 129.5(5) . . ? C101 C100 Yb1 139.7(5) . 2_776 ? Yb1 C100 Yb1 90.81(18) . 2_776 ? C100 C101 C111 176.5(7) . . ? C112 C111 C116 117.1(7) . . ? C112 C111 C101 120.0(7) . . ? C116 C111 C101 122.9(7) . . ? C113 C112 C111 121.5(8) . . ? C114 C113 C112 119.8(8) . . ? C113 C114 C115 120.0(7) . . ? C116 C115 C114 120.1(8) . . ? C115 C116 C111 121.6(8) . . ? _diffrn_measured_fraction_theta_max 0.972 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full 0.994 _refine_diff_density_max 2.160 _refine_diff_density_min -1.330 _refine_diff_density_rms 0.183 # Attachment 'Yb3cif' data_c:\docume~1\cforsyth\mydocu~1\craig\ybph5\ybdig\ybdig1ab _database_code_depnum_ccdc_archive 'CCDC 286667' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C130 H152 O14 Yb2' _chemical_formula_weight 2284.60 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 P2(1)/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 25.9306(2) _cell_length_b 22.2060(2) _cell_length_c 20.6683(1) _cell_angle_alpha 90.00 _cell_angle_beta 111.4124(3) _cell_angle_gamma 90.00 _cell_volume 11080(4) _cell_formula_units_Z 4 _cell_measurement_temperature 123(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description prism _exptl_crystal_colour red _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.18 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.370 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4736 _exptl_absorpt_coefficient_mu 1.742 _exptl_absorpt_correction_type multiscan _exptl_absorpt_correction_T_min 0.615 _exptl_absorpt_correction_T_max 0.740 _exptl_absorpt_process_details SORTAV _exptl_special_details ; ? ; _diffrn_ambient_temperature 123(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 'Enraf Nonius KAPPA CCD' _diffrn_measurement_method '1 deg scan in phi and omega' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 142234 _diffrn_reflns_av_R_equivalents 0.0719 _diffrn_reflns_av_sigmaI/netI 0.0644 _diffrn_reflns_limit_h_min -34 _diffrn_reflns_limit_h_max 34 _diffrn_reflns_limit_k_min -29 _diffrn_reflns_limit_k_max 29 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_theta_min 2.31 _diffrn_reflns_theta_max 28.29 _reflns_number_total 27101 _reflns_number_gt 19462 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Nonius Collect' _computing_cell_refinement DENZO-SMN _computing_data_reduction 'X -Seed' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'X-Seed / POV-Ray' _computing_publication_material 'Microsoft Office 2000' _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^)+(0.0438P)^2^+8.0583P] 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 27101 _refine_ls_number_parameters 1319 _refine_ls_number_restraints 6 _refine_ls_R_factor_all 0.0750 _refine_ls_R_factor_gt 0.0407 _refine_ls_wR_factor_ref 0.0945 _refine_ls_wR_factor_gt 0.0833 _refine_ls_goodness_of_fit_ref 1.024 _refine_ls_restrained_S_all 1.024 _refine_ls_shift/su_max 0.007 _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 0.473803(6) 0.063046(6) 0.432072(7) 0.01543(4) Uani 1 1 d . . . O1 O 0.49650(10) 0.06316(12) 0.32258(13) 0.0265(6) Uani 1 1 d . . . C1 C 0.43800(12) 0.00254(14) 0.51869(15) 0.0092(6) Uani 1 1 d U . . Yb2 Yb 0.019385(6) 0.472427(7) 0.091324(8) 0.01796(4) Uani 1 1 d . . . O2 O 0.53690(10) 0.14808(11) 0.42437(12) 0.0254(6) Uani 1 1 d . . . C2 C 0.39510(16) 0.02497(18) 0.5090(2) 0.0292(9) Uani 1 1 d . . . O3 O 0.51353(10) 0.13167(11) 0.53959(13) 0.0272(6) Uani 1 1 d . . . C3 C 0.33987(16) 0.0511(2) 0.4933(2) 0.0335(10) Uani 1 1 d . . . O4 O 0.40056(10) 0.13972(11) 0.38862(13) 0.0259(6) Uani 1 1 d . . . C4 C 0.33336(18) 0.1078(2) 0.5190(2) 0.0429(11) Uani 1 1 d . . . H4 H 0.3647 0.1290 0.5493 0.052 Uiso 1 1 calc R . . O5 O 0.40804(11) -0.00162(12) 0.33916(12) 0.0300(6) Uani 1 1 d . . . C5 C 0.2804(2) 0.1332(3) 0.4998(3) 0.0549(14) Uani 1 1 d . . . H5 H 0.2760 0.1716 0.5173 0.066 Uiso 1 1 calc R . . O6 O -0.02121(10) 0.57306(11) 0.10517(12) 0.0256(6) Uani 1 1 d . . . C6 C 0.23457(19) 0.1030(3) 0.4559(2) 0.0545(15) Uani 1 1 d . . . H6 H 0.1988 0.1207 0.4430 0.065 Uiso 1 1 calc R . . O7 O -0.04747(10) 0.46942(12) 0.15493(13) 0.0264(6) Uani 1 1 d . . . C7 C 0.24067(19) 0.0477(3) 0.4310(3) 0.0570(15) Uani 1 1 d . . . H7 H 0.2092 0.0273 0.3999 0.068 Uiso 1 1 calc R . . O8 O -0.00571(11) 0.36856(12) 0.11624(13) 0.0302(6) Uani 1 1 d . . . C8 C 0.29288(17) 0.0209(2) 0.4509(2) 0.0445(12) Uani 1 1 d . . . H8 H 0.2963 -0.0186 0.4351 0.053 Uiso 1 1 calc R . . O9 O 0.09826(10) 0.40305(12) 0.10230(13) 0.0284(6) Uani 1 1 d . . . C9 C 0.5250(2) 0.0139(2) 0.3054(2) 0.0431(11) Uani 1 1 d . . . H9A H 0.5196 0.0159 0.2560 0.065 Uiso 1 1 calc R . . H9B H 0.5101 -0.0242 0.3150 0.065 Uiso 1 1 calc R . . H9C H 0.5646 0.0164 0.3335 0.065 Uiso 1 1 calc R . . O10 O 0.08491(10) 0.49664(13) 0.20785(12) 0.0296(6) Uani 1 1 d . . . C10 C 0.51474(18) 0.12048(19) 0.3082(2) 0.0345(10) Uani 1 1 d . . . H10A H 0.4833 0.1491 0.2939 0.041 Uiso 1 1 calc R . . H10B H 0.5284 0.1167 0.2695 0.041 Uiso 1 1 calc R . . O11 O 0.28020(17) 0.4301(2) 0.2519(2) 0.0900(15) Uani 1 1 d . . . C11 C 0.55981(16) 0.14383(19) 0.3711(2) 0.0358(10) Uani 1 1 d . . . H11A H 0.5919 0.1160 0.3854 0.043 Uiso 1 1 calc R . . H11B H 0.5723 0.1839 0.3616 0.043 Uiso 1 1 calc R . . O12 O 0.26584(16) 0.44207(19) 0.5793(2) 0.0712(11) Uani 1 1 d . . . C12 C 0.57767(17) 0.1665(2) 0.4900(2) 0.0388(11) Uani 1 1 d . . . H12A H 0.5983 0.2020 0.4835 0.047 Uiso 1 1 calc R . . H12B H 0.6044 0.1335 0.5101 0.047 Uiso 1 1 calc R . . O13 O 0.2269(3) 0.6380(2) -0.1095(3) 0.1200(18) Uani 1 1 d . . . C13 C 0.54793(18) 0.18159(19) 0.5369(2) 0.0420(11) Uani 1 1 d . . . H13A H 0.5749 0.1903 0.5841 0.050 Uiso 1 1 calc R . . H13B H 0.5248 0.2179 0.5196 0.050 Uiso 1 1 calc R . . O14 O 0.12581(11) 0.94991(14) 0.23408(14) 0.0390(7) Uani 1 1 d . . . C14 C 0.49161(19) 0.1418(2) 0.5932(2) 0.0405(11) Uani 1 1 d . . . H14A H 0.5222 0.1461 0.6380 0.061 Uiso 1 1 calc R . . H14B H 0.4684 0.1076 0.5952 0.061 Uiso 1 1 calc R . . H14C H 0.4693 0.1786 0.5829 0.061 Uiso 1 1 calc R . . C15 C 0.40898(16) 0.20021(18) 0.4161(2) 0.0354(10) Uani 1 1 d . . . H15A H 0.4460 0.2153 0.4204 0.042 Uiso 1 1 calc R . . H15B H 0.4057 0.2016 0.4623 0.042 Uiso 1 1 calc R . . C16 C 0.36401(17) 0.23718(19) 0.3642(2) 0.0395(10) Uani 1 1 d . . . H16A H 0.3559 0.2739 0.3859 0.047 Uiso 1 1 calc R . . H16B H 0.3742 0.2488 0.3242 0.047 Uiso 1 1 calc R . . C17 C 0.31608(16) 0.19490(19) 0.3427(2) 0.0364(10) Uani 1 1 d . . . H17A H 0.2887 0.2056 0.2964 0.044 Uiso 1 1 calc R . . H17B H 0.2976 0.1943 0.3769 0.044 Uiso 1 1 calc R . . C18 C 0.34376(16) 0.13477(19) 0.3407(2) 0.0386(10) Uani 1 1 d . . . H18A H 0.3246 0.1018 0.3551 0.046 Uiso 1 1 calc R . . H18B H 0.3426 0.1263 0.2932 0.046 Uiso 1 1 calc R . . C19 C 0.37686(16) -0.05168(18) 0.3503(2) 0.0347(10) Uani 1 1 d . . . H19A H 0.3807 -0.0542 0.3996 0.042 Uiso 1 1 calc R . . H19B H 0.3894 -0.0901 0.3366 0.042 Uiso 1 1 calc R . . C20 C 0.31810(17) -0.0381(2) 0.3045(2) 0.0422(11) Uani 1 1 d . . . H20A H 0.3013 -0.0077 0.3259 0.051 Uiso 1 1 calc R . . H20B H 0.2950 -0.0749 0.2941 0.051 Uiso 1 1 calc R . . C21 C 0.3255(2) -0.0137(2) 0.2402(2) 0.0586(15) Uani 1 1 d . . . H21A H 0.2988 0.0192 0.2194 0.070 Uiso 1 1 calc R . . H21B H 0.3199 -0.0459 0.2051 0.070 Uiso 1 1 calc R . . C22 C 0.38483(17) 0.0097(2) 0.26520(19) 0.0362(10) Uani 1 1 d . . . H22A H 0.4064 -0.0116 0.2413 0.043 Uiso 1 1 calc R . . H22B H 0.3853 0.0534 0.2557 0.043 Uiso 1 1 calc R . . C23 C 0.48105(13) 0.23692(14) 0.19441(16) 0.0158(7) Uani 1 1 d . . . C24 C 0.52375(13) 0.27066(15) 0.24409(17) 0.0162(7) Uani 1 1 d . . . C25 C 0.57496(13) 0.25454(15) 0.23869(17) 0.0175(7) Uani 1 1 d . . . C26 C 0.56384(14) 0.21085(15) 0.18498(17) 0.0178(7) Uani 1 1 d . . . C27 C 0.50614(13) 0.19998(15) 0.15807(17) 0.0169(7) Uani 1 1 d . . . C28 C 0.42157(13) 0.23937(16) 0.18399(16) 0.0170(7) Uani 1 1 d . . . C29 C 0.39468(14) 0.29443(17) 0.18474(18) 0.0242(8) Uani 1 1 d . . . H29 H 0.4152 0.3308 0.1916 0.029 Uiso 1 1 calc R . . C30 C 0.33912(15) 0.29676(19) 0.17576(19) 0.0298(9) Uani 1 1 d . . . H30 H 0.3223 0.3344 0.1775 0.036 Uiso 1 1 calc R . . C31 C 0.30786(15) 0.2443(2) 0.16425(19) 0.0307(9) Uani 1 1 d . . . H31 H 0.2697 0.2461 0.1577 0.037 Uiso 1 1 calc R . . C32 C 0.33273(15) 0.18965(19) 0.16246(18) 0.0270(9) Uani 1 1 d . . . H32 H 0.3116 0.1536 0.1542 0.032 Uiso 1 1 calc R . . C33 C 0.38871(14) 0.18740(17) 0.17268(16) 0.0199(7) Uani 1 1 d . . . H33 H 0.4053 0.1494 0.1720 0.024 Uiso 1 1 calc R . . C34 C 0.51779(14) 0.31309(16) 0.29610(17) 0.0189(7) Uani 1 1 d . . . C35 C 0.53999(14) 0.37138(16) 0.30429(18) 0.0228(8) Uani 1 1 d . . . H35 H 0.5563 0.3856 0.2728 0.027 Uiso 1 1 calc R . . C36 C 0.53865(16) 0.40894(17) 0.35762(19) 0.0270(8) Uani 1 1 d . . . H36 H 0.5542 0.4482 0.3625 0.032 Uiso 1 1 calc R . . C37 C 0.51469(17) 0.38895(17) 0.4034(2) 0.0303(9) Uani 1 1 d . . . H37 H 0.5146 0.4140 0.4407 0.036 Uiso 1 1 calc R . . C38 C 0.49081(16) 0.33244(17) 0.39488(19) 0.0272(9) Uani 1 1 d . . . H38 H 0.4730 0.3194 0.4252 0.033 Uiso 1 1 calc R . . C39 C 0.49260(14) 0.29474(17) 0.34236(18) 0.0231(8) Uani 1 1 d . . . H39 H 0.4765 0.2558 0.3376 0.028 Uiso 1 1 calc R . . C40 C 0.62890(14) 0.28134(15) 0.28017(18) 0.0205(8) Uani 1 1 d . . . C41 C 0.66672(14) 0.29964(16) 0.2492(2) 0.0234(8) Uani 1 1 d . . . H41 H 0.6573 0.2938 0.2007 0.028 Uiso 1 1 calc R . . C42 C 0.71693(15) 0.32578(17) 0.2873(2) 0.0337(10) Uani 1 1 d . . . H42 H 0.7416 0.3369 0.2649 0.040 Uiso 1 1 calc R . . C43 C 0.73159(16) 0.33594(18) 0.3572(2) 0.0393(11) Uani 1 1 d . . . H43 H 0.7661 0.3543 0.3831 0.047 Uiso 1 1 calc R . . C44 C 0.69578(16) 0.31916(18) 0.3895(2) 0.0334(10) Uani 1 1 d . . . H44 H 0.7054 0.3265 0.4378 0.040 Uiso 1 1 calc R . . C45 C 0.64572(15) 0.29159(17) 0.35170(19) 0.0258(8) Uani 1 1 d . . . H45 H 0.6221 0.2793 0.3752 0.031 Uiso 1 1 calc R . . C46 C 0.60568(14) 0.18014(15) 0.16328(18) 0.0201(8) Uani 1 1 d . . . C47 C 0.59764(15) 0.17047(16) 0.09329(18) 0.0227(8) Uani 1 1 d . . . H47 H 0.5646 0.1845 0.0582 0.027 Uiso 1 1 calc R . . C48 C 0.63708(16) 0.14064(19) 0.0741(2) 0.0332(9) Uani 1 1 d . . . H48 H 0.6304 0.1342 0.0262 0.040 Uiso 1 1 calc R . . C49 C 0.68572(16) 0.12029(19) 0.1236(2) 0.0373(10) Uani 1 1 d . . . H49 H 0.7127 0.1003 0.1102 0.045 Uiso 1 1 calc R . . C50 C 0.69470(16) 0.12955(18) 0.1936(2) 0.0335(10) Uani 1 1 d . . . H50 H 0.7281 0.1161 0.2283 0.040 Uiso 1 1 calc R . . C51 C 0.65528(14) 0.15818(16) 0.2126(2) 0.0247(8) Uani 1 1 d . . . H51 H 0.6618 0.1632 0.2606 0.030 Uiso 1 1 calc R . . C52 C 0.47788(14) 0.15508(16) 0.10373(17) 0.0181(7) Uani 1 1 d . . . C53 C 0.42923(14) 0.16866(17) 0.04680(17) 0.0224(8) Uani 1 1 d . . . H53 H 0.4137 0.2079 0.0425 0.027 Uiso 1 1 calc R . . C54 C 0.40369(16) 0.12569(19) -0.00294(19) 0.0291(9) Uani 1 1 d . . . H54 H 0.3706 0.1356 -0.0405 0.035 Uiso 1 1 calc R . . C55 C 0.42578(18) 0.06801(19) 0.0012(2) 0.0343(10) Uani 1 1 d . . . H55 H 0.4084 0.0389 -0.0335 0.041 Uiso 1 1 calc R . . C56 C 0.47304(18) 0.05407(18) 0.0562(2) 0.0331(10) Uani 1 1 d . . . H56 H 0.4884 0.0148 0.0597 0.040 Uiso 1 1 calc R . . C57 C 0.49889(15) 0.09660(16) 0.10727(19) 0.0239(8) Uani 1 1 d . . . H57 H 0.5314 0.0857 0.1452 0.029 Uiso 1 1 calc R . . C58 C 0.06593(14) 0.53708(15) 0.02382(17) 0.0176(7) Uani 1 1 d . . . C59 C 0.11084(15) 0.55993(17) 0.04078(18) 0.0236(8) Uani 1 1 d . . . C60 C 0.16523(16) 0.58773(19) 0.06111(19) 0.0299(9) Uani 1 1 d . . . C61 C 0.20883(16) 0.5579(2) 0.0487(2) 0.0371(10) Uani 1 1 d . . . H61 H 0.2027 0.5190 0.0281 0.044 Uiso 1 1 calc R . . C62 C 0.26084(18) 0.5848(2) 0.0666(2) 0.0441(11) Uani 1 1 d . . . H62 H 0.2900 0.5644 0.0581 0.053 Uiso 1 1 calc R . . C63 C 0.26965(19) 0.6410(2) 0.0964(2) 0.0479(13) Uani 1 1 d . . . H63 H 0.3050 0.6593 0.1082 0.057 Uiso 1 1 calc R . . C64 C 0.2289(2) 0.6705(2) 0.1093(2) 0.0465(12) Uani 1 1 d . . . H64 H 0.2359 0.7092 0.1304 0.056 Uiso 1 1 calc R . . C65 C 0.17569(19) 0.6441(2) 0.0913(2) 0.0426(11) Uani 1 1 d . . . H65 H 0.1471 0.6652 0.1001 0.051 Uiso 1 1 calc R . . C66 C -0.00033(18) 0.63057(18) 0.0961(2) 0.0378(10) Uani 1 1 d . . . H66A H -0.0313 0.6576 0.0721 0.057 Uiso 1 1 calc R . . H66B H 0.0230 0.6262 0.0682 0.057 Uiso 1 1 calc R . . H66C H 0.0217 0.6475 0.1416 0.057 Uiso 1 1 calc R . . C67 C -0.05001(19) 0.5759(2) 0.1524(2) 0.0387(11) Uani 1 1 d . . . H67A H -0.0743 0.6118 0.1424 0.046 Uiso 1 1 calc R . . H67B H -0.0233 0.5787 0.2008 0.046 Uiso 1 1 calc R . . C68 C -0.08349(17) 0.5203(2) 0.1430(2) 0.0399(11) Uani 1 1 d . . . H68A H -0.1030 0.5199 0.1761 0.048 Uiso 1 1 calc R . . H68B H -0.1115 0.5188 0.0952 0.048 Uiso 1 1 calc R . . C69 C -0.07755(17) 0.4138(2) 0.1465(2) 0.0350(10) Uani 1 1 d . . . H69A H -0.1045 0.4099 0.0983 0.042 Uiso 1 1 calc R . . H69B H -0.0979 0.4122 0.1787 0.042 Uiso 1 1 calc R . . C70 C -0.03593(19) 0.36464(19) 0.1624(2) 0.0399(11) Uani 1 1 d . . . H70A H -0.0100 0.3681 0.2112 0.048 Uiso 1 1 calc R . . H70B H -0.0548 0.3251 0.1566 0.048 Uiso 1 1 calc R . . C71 C -0.0143(2) 0.3183(2) 0.0720(3) 0.0512(13) Uani 1 1 d . . . H71A H -0.0052 0.2814 0.0999 0.077 Uiso 1 1 calc R . . H71B H 0.0095 0.3215 0.0447 0.077 Uiso 1 1 calc R . . H71C H -0.0532 0.3171 0.0406 0.077 Uiso 1 1 calc R . . C72 C 0.12316(18) 0.3625(2) 0.1615(2) 0.0389(11) Uani 1 1 d . . . H72A H 0.0961 0.3315 0.1626 0.047 Uiso 1 1 calc R . . H72B H 0.1349 0.3854 0.2056 0.047 Uiso 1 1 calc R . . C73 C 0.17209(16) 0.33355(18) 0.15223(19) 0.0301(9) Uani 1 1 d . . . H73A H 0.1751 0.2905 0.1657 0.036 Uiso 1 1 calc R . . H73B H 0.2069 0.3544 0.1799 0.036 Uiso 1 1 calc R . . C74 C 0.1594(2) 0.3407(2) 0.0747(2) 0.0468(12) Uani 1 1 d . . . H74A H 0.1938 0.3403 0.0643 0.056 Uiso 1 1 calc R . . H74B H 0.1345 0.3084 0.0478 0.056 Uiso 1 1 calc R . . C75 C 0.13144(17) 0.40127(19) 0.0591(2) 0.0322(9) Uani 1 1 d . . . H75A H 0.1591 0.4342 0.0714 0.039 Uiso 1 1 calc R . . H75B H 0.1078 0.4047 0.0093 0.039 Uiso 1 1 calc R . . C76 C 0.08011(18) 0.4866(3) 0.2734(2) 0.0561(16) Uani 1 1 d . . . H76A H 0.0572 0.4504 0.2714 0.067 Uiso 1 1 calc R . . H76B H 0.0624 0.5216 0.2865 0.067 Uiso 1 1 calc R . . C77 C 0.13751(18) 0.4776(3) 0.3252(2) 0.0497(13) Uani 1 1 d . . . H77A H 0.1403 0.4900 0.3724 0.060 Uiso 1 1 calc R . . H77B H 0.1494 0.4351 0.3265 0.060 Uiso 1 1 calc R . . C78 C 0.1707(2) 0.5176(3) 0.2981(2) 0.074(2) Uani 1 1 d . . . H78A H 0.2086 0.5015 0.3099 0.089 Uiso 1 1 calc R . . H78B H 0.1731 0.5586 0.3177 0.089 Uiso 1 1 calc R . . C79 C 0.14018(17) 0.5186(2) 0.2201(2) 0.0411(11) Uani 1 1 d . . . H79A H 0.1388 0.5600 0.2020 0.049 Uiso 1 1 calc R . . H79B H 0.1590 0.4923 0.1969 0.049 Uiso 1 1 calc R . . C80 C 0.01295(13) 0.73400(15) 0.23532(16) 0.0156(7) Uani 1 1 d . . . C81 C -0.03237(13) 0.76142(15) 0.18205(17) 0.0158(7) Uani 1 1 d . . . C82 C -0.08143(13) 0.74477(15) 0.19251(17) 0.0169(7) Uani 1 1 d . . . C83 C -0.06688(13) 0.70757(15) 0.25233(17) 0.0164(7) Uani 1 1 d . . . C84 C -0.00821(13) 0.70067(15) 0.27902(17) 0.0162(7) Uani 1 1 d . . . C85 C 0.07117(13) 0.73600(16) 0.23975(17) 0.0172(7) Uani 1 1 d . . . C86 C 0.10405(14) 0.68412(17) 0.25266(18) 0.0227(8) Uani 1 1 d . . . H86 H 0.0894 0.6470 0.2613 0.027 Uiso 1 1 calc R . . C87 C 0.15743(15) 0.68599(18) 0.2531(2) 0.0285(9) Uani 1 1 d . . . H87 H 0.1794 0.6505 0.2638 0.034 Uiso 1 1 calc R . . C88 C 0.17949(15) 0.73860(18) 0.2381(2) 0.0302(9) Uani 1 1 d . . . H88 H 0.2156 0.7389 0.2365 0.036 Uiso 1 1 calc R . . C89 C 0.14799(14) 0.79081(18) 0.22547(19) 0.0265(8) Uani 1 1 d . . . H89 H 0.1625 0.8273 0.2153 0.032 Uiso 1 1 calc R . . C90 C 0.09508(14) 0.78960(16) 0.22781(17) 0.0219(8) Uani 1 1 d . . . H90 H 0.0745 0.8260 0.2211 0.026 Uiso 1 1 calc R . . C91 C -0.03013(13) 0.80328(16) 0.12729(17) 0.0184(7) Uani 1 1 d . . . C92 C 0.00067(14) 0.79098(16) 0.08505(17) 0.0218(8) Uani 1 1 d . . . H92 H 0.0209 0.7544 0.0914 0.026 Uiso 1 1 calc R . . C93 C 0.00201(15) 0.83133(18) 0.03430(18) 0.0263(8) Uani 1 1 d . . . H93 H 0.0240 0.8227 0.0074 0.032 Uiso 1 1 calc R . . C94 C -0.02847(15) 0.88387(18) 0.02289(19) 0.0294(9) Uani 1 1 d . . . H94 H -0.0281 0.9111 -0.0124 0.035 Uiso 1 1 calc R . . C95 C -0.05967(15) 0.89679(17) 0.06328(19) 0.0269(8) Uani 1 1 d . . . H95 H -0.0809 0.9328 0.0556 0.032 Uiso 1 1 calc R . . C96 C -0.05979(14) 0.85694(16) 0.11484(17) 0.0207(8) Uani 1 1 d . . . H96 H -0.0808 0.8666 0.1426 0.025 Uiso 1 1 calc R . . C97 C -0.13805(13) 0.76343(15) 0.14701(17) 0.0178(7) Uani 1 1 d . . . C98 C -0.17638(14) 0.78690(16) 0.17310(19) 0.0226(8) Uani 1 1 d . . . H98 H -0.1667 0.7891 0.2220 0.027 Uiso 1 1 calc R . . C99 C -0.22795(15) 0.80711(19) 0.1302(2) 0.0340(10) Uani 1 1 d . . . H99 H -0.2530 0.8231 0.1498 0.041 Uiso 1 1 calc R . . C100 C -0.24313(16) 0.80395(19) 0.0586(2) 0.0368(10) Uani 1 1 d . . . H100 H -0.2785 0.8179 0.0288 0.044 Uiso 1 1 calc R . . C101 C -0.20632(16) 0.78034(19) 0.0313(2) 0.0332(10) Uani 1 1 d . . . H101 H -0.2163 0.7782 -0.0177 0.040 Uiso 1 1 calc R . . C102 C -0.15494(15) 0.75972(17) 0.07464(19) 0.0259(8) Uani 1 1 d . . . H102 H -0.1305 0.7426 0.0548 0.031 Uiso 1 1 calc R . . C103 C -0.10655(13) 0.68105(15) 0.28077(18) 0.0188(7) Uani 1 1 d . . . C104 C -0.09902(15) 0.68588(17) 0.35133(19) 0.0246(8) Uani 1 1 d . . . H104 H -0.0668 0.7053 0.3824 0.030 Uiso 1 1 calc R . . C105 C -0.13781(16) 0.6628(2) 0.3765(2) 0.0343(10) Uani 1 1 d . . . H105 H -0.1319 0.6668 0.4244 0.041 Uiso 1 1 calc R . . C106 C -0.18485(16) 0.6341(2) 0.3327(2) 0.0386(11) Uani 1 1 d . . . H106 H -0.2114 0.6186 0.3500 0.046 Uiso 1 1 calc R . . C107 C -0.19251(15) 0.62838(19) 0.2636(2) 0.0375(11) Uani 1 1 d . . . H107 H -0.2247 0.6087 0.2330 0.045 Uiso 1 1 calc R . . C108 C -0.15409(14) 0.65076(17) 0.2379(2) 0.0263(8) Uani 1 1 d . . . H108 H -0.1601 0.6455 0.1901 0.032 Uiso 1 1 calc R . . C109 C 0.02511(13) 0.66379(15) 0.33935(17) 0.0176(7) Uani 1 1 d . . . C110 C 0.00744(14) 0.60624(16) 0.35128(18) 0.0201(7) Uani 1 1 d . . . H110 H -0.0279 0.5920 0.3219 0.024 Uiso 1 1 calc R . . C111 C 0.04046(15) 0.57001(17) 0.40486(19) 0.0264(8) Uani 1 1 d . . . H111 H 0.0277 0.5312 0.4112 0.032 Uiso 1 1 calc R . . C112 C 0.09199(15) 0.58964(18) 0.44941(19) 0.0278(9) Uani 1 1 d . . . H112 H 0.1147 0.5644 0.4857 0.033 Uiso 1 1 calc R . . C113 C 0.10973(15) 0.64681(18) 0.43999(19) 0.0270(8) Uani 1 1 d . . . H113 H 0.1447 0.6611 0.4705 0.032 Uiso 1 1 calc R . . C114 C 0.07671(13) 0.68312(17) 0.38626(17) 0.0213(8) Uani 1 1 d . . . H114 H 0.0894 0.7223 0.3811 0.026 Uiso 1 1 calc R . . C115 C 0.2840(2) 0.4713(3) 0.2041(3) 0.0570(14) Uani 1 1 d . . . H11C H 0.2647 0.5091 0.2071 0.068 Uiso 1 1 calc R . . H11D H 0.2670 0.4550 0.1564 0.068 Uiso 1 1 calc R . . C116 C 0.3445(2) 0.4828(3) 0.2215(3) 0.0651(16) Uani 1 1 d . . . H11E H 0.3600 0.4556 0.1951 0.078 Uiso 1 1 calc R . . H11F H 0.3513 0.5251 0.2115 0.078 Uiso 1 1 calc R . . C117 C 0.3688(2) 0.4700(3) 0.2973(4) 0.088(2) Uani 1 1 d . . . H11G H 0.4058 0.4511 0.3101 0.105 Uiso 1 1 calc R . . H11H H 0.3723 0.5074 0.3247 0.105 Uiso 1 1 calc R . . C118 C 0.3292(3) 0.4283(3) 0.3093(3) 0.081(2) Uani 1 1 d . . . H11I H 0.3444 0.3869 0.3160 0.098 Uiso 1 1 calc R . . H11J H 0.3223 0.4402 0.3516 0.098 Uiso 1 1 calc R . . C119 C 0.2224(2) 0.4631(3) 0.5162(2) 0.078(2) Uani 1 1 d . . . H11K H 0.1868 0.4676 0.5233 0.094 Uiso 1 1 calc R . . H11L H 0.2171 0.4350 0.4771 0.094 Uiso 1 1 calc R . . C120 C 0.2440(2) 0.5238(3) 0.5030(3) 0.091(2) Uani 1 1 d . . . H12C H 0.2304 0.5333 0.4527 0.110 Uiso 1 1 calc R . . H12D H 0.2330 0.5566 0.5278 0.110 Uiso 1 1 calc R . . C121 C 0.3058(2) 0.5148(3) 0.5315(3) 0.0669(16) Uani 1 1 d . . . H12E H 0.3201 0.5121 0.4933 0.080 Uiso 1 1 calc R . . H12F H 0.3244 0.5487 0.5623 0.080 Uiso 1 1 calc R . . C122 C 0.3158(2) 0.4572(3) 0.5715(3) 0.0669(16) Uani 1 1 d . . . H12G H 0.3269 0.4251 0.5460 0.080 Uiso 1 1 calc R . . H12H H 0.3456 0.4624 0.6175 0.080 Uiso 1 1 calc R . . C123 C 0.1978(2) 0.6904(2) -0.0880(2) 0.0496(13) Uani 1 1 d . . . H12I H 0.1653 0.7047 -0.1277 0.060 Uiso 1 1 calc R . . H12J H 0.1856 0.6783 -0.0497 0.060 Uiso 1 1 calc R . . C124 C 0.2410(3) 0.7373(2) -0.0648(3) 0.0679(17) Uani 1 1 d . . . H12K H 0.2573 0.7394 -0.0135 0.081 Uiso 1 1 calc R . . H12L H 0.2257 0.7772 -0.0833 0.081 Uiso 1 1 calc R . . C125 C 0.2831(2) 0.7174(3) -0.0940(4) 0.089(2) Uani 1 1 d . . . H12M H 0.2748 0.7348 -0.1408 0.107 Uiso 1 1 calc R . . H12N H 0.3206 0.7305 -0.0636 0.107 Uiso 1 1 calc R . . C126 C 0.2804(2) 0.6571(2) -0.0976(4) 0.0659(17) Uani 1 1 d . . . H12O H 0.3060 0.6396 -0.0535 0.079 Uiso 1 1 calc R . . H12P H 0.2920 0.6429 -0.1356 0.079 Uiso 1 1 calc R . . C127 C 0.07685(17) 0.9580(2) 0.1739(2) 0.0366(10) Uani 1 1 d . . . H12Q H 0.0491 0.9819 0.1854 0.044 Uiso 1 1 calc R . . H12R H 0.0603 0.9186 0.1551 0.044 Uiso 1 1 calc R . . C128 C 0.09449(17) 0.9908(2) 0.1219(2) 0.0376(10) Uani 1 1 d . . . H12S H 0.0942 1.0350 0.1283 0.045 Uiso 1 1 calc R . . H12T H 0.0705 0.9806 0.0737 0.045 Uiso 1 1 calc R . . C129 C 0.1525(2) 0.9674(2) 0.1392(2) 0.0511(13) Uani 1 1 d . . . H12U H 0.1524 0.9278 0.1171 0.061 Uiso 1 1 calc R . . H12V H 0.1753 0.9960 0.1243 0.061 Uiso 1 1 calc R . . C130 C 0.17295(17) 0.9621(2) 0.2167(2) 0.0407(11) Uani 1 1 d . . . H13C H 0.2003 0.9290 0.2328 0.049 Uiso 1 1 calc R . . H13D H 0.1909 1.0001 0.2387 0.049 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 Yb1 0.01568(7) 0.01294(7) 0.01615(8) 0.00061(6) 0.00399(6) -0.00001(6) O1 0.0354(15) 0.0234(14) 0.0246(14) 0.0036(11) 0.0156(12) 0.0020(12) C1 0.0101(9) 0.0092(10) 0.0089(10) 0.0024(8) 0.0042(8) 0.0020(8) Yb2 0.02249(8) 0.01503(8) 0.01662(8) 0.00155(6) 0.00746(6) 0.00102(6) O2 0.0251(13) 0.0227(14) 0.0259(14) 0.0025(11) 0.0062(11) -0.0066(11) C2 0.034(2) 0.027(2) 0.027(2) 0.0041(17) 0.0117(17) -0.0063(17) O3 0.0353(15) 0.0180(14) 0.0269(14) -0.0099(11) 0.0095(12) -0.0060(11) C3 0.029(2) 0.042(3) 0.034(2) 0.0094(19) 0.0162(18) 0.0082(19) O4 0.0215(13) 0.0172(13) 0.0335(15) -0.0006(11) 0.0035(11) 0.0029(10) C4 0.039(2) 0.047(3) 0.044(3) 0.000(2) 0.017(2) 0.012(2) O5 0.0342(15) 0.0242(15) 0.0218(14) -0.0012(11) -0.0013(11) -0.0100(12) C5 0.054(3) 0.059(4) 0.057(3) 0.008(3) 0.027(3) 0.027(3) O6 0.0358(15) 0.0177(14) 0.0240(14) -0.0029(11) 0.0119(12) 0.0028(11) C6 0.033(3) 0.093(5) 0.039(3) 0.014(3) 0.016(2) 0.028(3) O7 0.0300(14) 0.0228(14) 0.0292(14) 0.0013(11) 0.0142(12) 0.0008(11) C7 0.031(3) 0.095(5) 0.046(3) -0.004(3) 0.015(2) 0.006(3) O8 0.0403(16) 0.0191(14) 0.0387(16) 0.0038(12) 0.0235(13) -0.0023(12) C8 0.029(2) 0.053(3) 0.052(3) -0.004(2) 0.016(2) -0.002(2) O9 0.0309(14) 0.0278(15) 0.0298(15) 0.0104(12) 0.0149(12) 0.0121(12) C9 0.068(3) 0.039(3) 0.033(2) 0.002(2) 0.031(2) 0.011(2) O10 0.0330(15) 0.0346(16) 0.0181(14) 0.0009(12) 0.0056(11) -0.0012(13) C10 0.049(3) 0.029(2) 0.030(2) 0.0106(18) 0.021(2) 0.003(2) O11 0.069(3) 0.114(4) 0.068(3) 0.032(3) 0.003(2) -0.043(3) C11 0.034(2) 0.031(2) 0.048(3) 0.011(2) 0.021(2) -0.0060(18) O12 0.065(3) 0.081(3) 0.072(3) 0.023(2) 0.031(2) 0.010(2) C12 0.032(2) 0.035(3) 0.036(2) 0.0067(19) -0.0034(19) -0.0172(19) O13 0.159(5) 0.072(4) 0.122(4) 0.003(3) 0.042(4) 0.018(4) C13 0.050(3) 0.026(2) 0.034(2) -0.0033(19) -0.003(2) -0.017(2) O14 0.0350(16) 0.049(2) 0.0338(17) 0.0091(14) 0.0138(13) 0.0031(14) C14 0.061(3) 0.033(3) 0.030(2) -0.0094(19) 0.020(2) 0.005(2) C15 0.030(2) 0.022(2) 0.051(3) -0.0039(19) 0.0103(19) 0.0006(17) C16 0.039(2) 0.023(2) 0.048(3) 0.0001(19) 0.006(2) 0.0043(19) C17 0.029(2) 0.032(2) 0.046(3) 0.007(2) 0.0109(19) 0.0091(18) C18 0.031(2) 0.027(2) 0.048(3) 0.001(2) 0.003(2) 0.0033(18) C19 0.037(2) 0.021(2) 0.036(2) 0.0000(17) 0.0018(19) -0.0118(18) C20 0.036(2) 0.033(3) 0.045(3) -0.010(2) 0.000(2) -0.013(2) C21 0.055(3) 0.052(3) 0.044(3) 0.007(2) -0.011(2) -0.019(3) C22 0.042(2) 0.036(2) 0.023(2) -0.0027(18) 0.0018(18) 0.001(2) C23 0.0220(17) 0.0098(16) 0.0176(18) 0.0025(13) 0.0097(14) -0.0003(13) C24 0.0188(17) 0.0134(17) 0.0172(18) 0.0032(13) 0.0076(14) 0.0002(13) C25 0.0194(17) 0.0167(17) 0.0163(18) 0.0025(14) 0.0063(14) -0.0004(14) C26 0.0227(18) 0.0168(17) 0.0171(18) 0.0054(14) 0.0109(14) 0.0047(14) C27 0.0206(17) 0.0145(17) 0.0165(18) 0.0040(14) 0.0077(14) 0.0024(13) C28 0.0187(17) 0.0209(18) 0.0130(17) 0.0013(14) 0.0075(14) 0.0019(14) C29 0.0240(19) 0.024(2) 0.025(2) 0.0009(16) 0.0092(16) 0.0034(15) C30 0.027(2) 0.032(2) 0.029(2) 0.0014(18) 0.0093(17) 0.0114(17) C31 0.0177(18) 0.045(3) 0.028(2) -0.0027(19) 0.0068(16) 0.0041(17) C32 0.0220(19) 0.036(2) 0.023(2) -0.0046(17) 0.0089(16) -0.0060(17) C33 0.0208(18) 0.0231(19) 0.0162(18) -0.0021(15) 0.0074(14) -0.0004(15) C34 0.0195(17) 0.0172(18) 0.0178(18) 0.0013(14) 0.0045(14) 0.0011(14) C35 0.0274(19) 0.0182(19) 0.026(2) 0.0035(15) 0.0135(16) -0.0006(15) C36 0.037(2) 0.0156(19) 0.031(2) -0.0028(16) 0.0163(18) -0.0039(16) C37 0.047(2) 0.021(2) 0.028(2) -0.0068(17) 0.0190(19) 0.0022(18) C38 0.038(2) 0.025(2) 0.027(2) -0.0009(17) 0.0224(18) 0.0000(17) C39 0.0251(19) 0.0183(19) 0.029(2) -0.0017(16) 0.0128(16) -0.0016(15) C40 0.0195(17) 0.0125(17) 0.029(2) 0.0042(15) 0.0083(15) 0.0039(14) C41 0.0210(18) 0.0152(18) 0.034(2) 0.0039(16) 0.0096(16) 0.0022(14) C42 0.023(2) 0.018(2) 0.063(3) 0.0042(19) 0.019(2) 0.0029(16) C43 0.023(2) 0.017(2) 0.064(3) -0.001(2) 0.001(2) -0.0033(16) C44 0.034(2) 0.022(2) 0.031(2) 0.0003(17) -0.0045(18) 0.0020(17) C45 0.0255(19) 0.0184(19) 0.031(2) 0.0026(16) 0.0079(16) -0.0012(15) C46 0.0234(18) 0.0130(17) 0.027(2) 0.0015(15) 0.0130(15) 0.0017(14) C47 0.0261(19) 0.0198(19) 0.025(2) 0.0023(15) 0.0126(16) 0.0029(15) C48 0.038(2) 0.031(2) 0.037(2) -0.0064(19) 0.022(2) 0.0019(18) C49 0.029(2) 0.032(2) 0.059(3) -0.005(2) 0.025(2) 0.0056(18) C50 0.022(2) 0.023(2) 0.052(3) 0.0026(19) 0.0095(18) 0.0060(16) C51 0.0236(19) 0.0179(19) 0.033(2) 0.0029(16) 0.0104(16) 0.0037(15) C52 0.0232(18) 0.0191(18) 0.0175(18) 0.0014(14) 0.0138(15) -0.0012(14) C53 0.0270(19) 0.023(2) 0.0203(19) 0.0007(15) 0.0122(16) -0.0005(15) C54 0.030(2) 0.039(2) 0.022(2) -0.0038(18) 0.0133(17) -0.0093(18) C55 0.047(3) 0.033(2) 0.029(2) -0.0138(19) 0.021(2) -0.017(2) C56 0.054(3) 0.018(2) 0.039(2) -0.0065(17) 0.031(2) -0.0066(18) C57 0.032(2) 0.0189(19) 0.025(2) 0.0012(16) 0.0150(17) 0.0006(16) C58 0.0245(18) 0.0146(17) 0.0132(17) 0.0033(14) 0.0062(14) 0.0024(14) C59 0.034(2) 0.0196(19) 0.0154(18) 0.0003(15) 0.0065(16) -0.0006(16) C60 0.037(2) 0.031(2) 0.020(2) 0.0042(17) 0.0089(17) -0.0117(18) C61 0.029(2) 0.033(2) 0.045(3) 0.001(2) 0.0086(19) -0.0067(19) C62 0.035(2) 0.055(3) 0.040(3) 0.005(2) 0.011(2) -0.003(2) C63 0.041(3) 0.069(4) 0.032(3) -0.009(2) 0.010(2) -0.025(3) C64 0.058(3) 0.045(3) 0.037(3) -0.016(2) 0.018(2) -0.024(2) C65 0.051(3) 0.041(3) 0.043(3) -0.013(2) 0.026(2) -0.014(2) C66 0.049(3) 0.020(2) 0.040(3) -0.0055(18) 0.010(2) 0.0019(19) C67 0.058(3) 0.034(3) 0.033(2) 0.0013(19) 0.028(2) 0.018(2) C68 0.037(2) 0.050(3) 0.043(3) 0.013(2) 0.026(2) 0.020(2) C69 0.039(2) 0.038(3) 0.037(2) -0.005(2) 0.024(2) -0.011(2) C70 0.059(3) 0.024(2) 0.049(3) 0.006(2) 0.035(2) -0.004(2) C71 0.078(4) 0.027(2) 0.069(3) -0.006(2) 0.051(3) -0.010(2) C72 0.052(3) 0.038(3) 0.032(2) 0.017(2) 0.021(2) 0.024(2) C73 0.031(2) 0.027(2) 0.033(2) 0.0089(17) 0.0129(18) 0.0081(17) C74 0.064(3) 0.046(3) 0.040(3) 0.006(2) 0.031(2) 0.019(2) C75 0.038(2) 0.033(2) 0.032(2) 0.0071(18) 0.0209(19) 0.0075(19) C76 0.038(3) 0.110(5) 0.020(2) 0.004(3) 0.011(2) 0.001(3) C77 0.039(3) 0.077(4) 0.027(2) 0.007(2) 0.004(2) -0.008(2) C78 0.066(4) 0.100(5) 0.034(3) 0.022(3) -0.009(3) -0.046(3) C79 0.038(2) 0.051(3) 0.026(2) 0.004(2) 0.0021(19) -0.019(2) C80 0.0187(17) 0.0121(16) 0.0168(18) -0.0029(13) 0.0074(14) -0.0011(13) C81 0.0185(17) 0.0131(17) 0.0186(18) 0.0001(14) 0.0103(14) 0.0017(13) C82 0.0187(17) 0.0141(17) 0.0176(18) -0.0032(14) 0.0063(14) 0.0006(13) C83 0.0173(16) 0.0149(17) 0.0175(18) -0.0006(14) 0.0071(14) -0.0010(13) C84 0.0194(17) 0.0114(16) 0.0182(18) -0.0018(13) 0.0073(14) -0.0016(13) C85 0.0178(17) 0.0191(18) 0.0151(17) -0.0006(14) 0.0064(14) 0.0013(14) C86 0.0213(18) 0.0203(19) 0.030(2) 0.0007(16) 0.0132(16) -0.0024(15) C87 0.0201(19) 0.024(2) 0.044(2) -0.0036(18) 0.0141(17) 0.0022(16) C88 0.024(2) 0.031(2) 0.043(2) -0.0076(19) 0.0209(18) -0.0042(17) C89 0.0231(19) 0.027(2) 0.032(2) -0.0025(17) 0.0124(16) -0.0071(16) C90 0.0227(18) 0.0186(18) 0.0238(19) -0.0019(15) 0.0076(15) -0.0016(15) C91 0.0175(17) 0.0179(18) 0.0170(18) -0.0008(14) 0.0032(14) -0.0020(14) C92 0.0244(18) 0.0181(18) 0.0236(19) -0.0029(15) 0.0093(15) -0.0013(15) C93 0.033(2) 0.031(2) 0.0178(19) -0.0005(16) 0.0124(16) -0.0062(17) C94 0.033(2) 0.032(2) 0.019(2) 0.0077(17) 0.0047(17) -0.0087(18) C95 0.027(2) 0.0185(19) 0.030(2) 0.0029(16) 0.0033(17) -0.0002(15) C96 0.0215(18) 0.0194(19) 0.0199(19) -0.0003(15) 0.0060(15) -0.0021(14) C97 0.0189(17) 0.0157(17) 0.0185(18) -0.0003(14) 0.0067(14) -0.0027(14) C98 0.0259(19) 0.0189(19) 0.024(2) -0.0015(15) 0.0099(16) 0.0005(15) C99 0.023(2) 0.030(2) 0.050(3) 0.004(2) 0.0135(19) 0.0021(17) C100 0.021(2) 0.035(2) 0.044(3) 0.011(2) -0.0003(18) 0.0030(18) C101 0.031(2) 0.037(2) 0.023(2) 0.0044(18) -0.0011(17) -0.0039(18) C102 0.027(2) 0.024(2) 0.026(2) -0.0017(16) 0.0090(16) -0.0020(16) C103 0.0166(17) 0.0166(18) 0.0241(19) 0.0077(15) 0.0085(14) 0.0048(14) C104 0.0238(19) 0.023(2) 0.029(2) 0.0056(16) 0.0123(16) 0.0050(15) C105 0.032(2) 0.041(3) 0.040(2) 0.019(2) 0.025(2) 0.0142(19) C106 0.025(2) 0.040(3) 0.060(3) 0.027(2) 0.026(2) 0.0098(18) C107 0.0165(19) 0.030(2) 0.059(3) 0.017(2) 0.0057(19) -0.0018(17) C108 0.0207(18) 0.024(2) 0.031(2) 0.0039(17) 0.0056(16) 0.0002(15) C109 0.0188(17) 0.0171(18) 0.0213(19) -0.0016(14) 0.0128(14) 0.0026(14) C110 0.0208(18) 0.0189(18) 0.0228(19) -0.0005(15) 0.0103(15) 0.0014(14) C111 0.034(2) 0.020(2) 0.032(2) 0.0063(16) 0.0196(18) 0.0081(16) C112 0.028(2) 0.031(2) 0.026(2) 0.0108(17) 0.0107(17) 0.0141(17) C113 0.0205(18) 0.030(2) 0.027(2) 0.0012(17) 0.0053(16) 0.0027(16) C114 0.0188(17) 0.0220(19) 0.0228(19) 0.0014(15) 0.0070(15) 0.0002(14) C115 0.051(3) 0.060(4) 0.051(3) 0.014(3) 0.008(2) -0.001(3) C116 0.055(3) 0.062(4) 0.086(4) 0.009(3) 0.036(3) -0.005(3) C117 0.047(3) 0.080(5) 0.104(5) 0.026(4) -0.010(3) -0.002(3) C118 0.078(4) 0.090(5) 0.047(3) 0.022(3) -0.010(3) -0.020(4) C119 0.063(4) 0.145(7) 0.027(3) -0.013(3) 0.017(3) -0.058(4) C120 0.071(4) 0.093(6) 0.081(5) 0.030(4) -0.007(4) -0.014(4) C121 0.062(4) 0.052(4) 0.094(4) 0.023(3) 0.037(3) 0.009(3) C122 0.068(4) 0.065(4) 0.083(4) 0.012(3) 0.046(3) 0.009(3) C123 0.053(3) 0.059(4) 0.036(3) -0.001(2) 0.016(2) 0.011(3) C124 0.122(5) 0.041(3) 0.043(3) 0.000(2) 0.033(3) -0.009(3) C125 0.024(3) 0.116(6) 0.111(5) 0.028(5) 0.006(3) -0.008(3) C126 0.029(3) 0.034(3) 0.146(6) -0.007(3) 0.045(3) 0.008(2) C127 0.031(2) 0.032(2) 0.041(3) 0.0093(19) 0.0057(19) 0.0037(18) C128 0.045(3) 0.032(2) 0.034(2) 0.0064(19) 0.012(2) 0.006(2) C129 0.056(3) 0.059(3) 0.052(3) 0.010(3) 0.035(3) 0.014(3) C130 0.029(2) 0.034(3) 0.055(3) 0.004(2) 0.011(2) -0.0027(19) _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 O4 2.463(2) . ? Yb1 O5 2.503(2) . ? Yb1 O1 2.538(2) . ? Yb1 O2 2.541(2) . ? Yb1 O3 2.579(2) . ? Yb1 C1 2.586(3) 3_656 ? Yb1 C1 2.662(3) . ? Yb1 Yb1 3.8451(8) 3_656 ? O1 C10 1.426(5) . ? O1 C9 1.435(5) . ? C1 C2 1.167(5) . ? C1 Yb1 2.586(3) 3_656 ? Yb2 O10 2.447(3) . ? Yb2 O8 2.501(3) . ? Yb2 O9 2.504(2) . ? Yb2 O7 2.530(2) . ? Yb2 O6 2.530(2) . ? Yb2 C58 2.587(3) . ? Yb2 C58 2.600(3) 3_565 ? Yb2 Yb2 3.7403(9) 3_565 ? O2 C11 1.433(5) . ? O2 C12 1.442(4) . ? C2 C3 1.468(5) . ? O3 C14 1.435(4) . ? O3 C13 1.436(5) . ? C3 C8 1.388(6) . ? C3 C4 1.400(6) . ? O4 C15 1.443(4) . ? O4 C18 1.448(4) . ? C4 C5 1.402(6) . ? O5 C19 1.441(4) . ? O5 C22 1.446(5) . ? C5 C6 1.377(7) . ? O6 C66 1.426(5) . ? O6 C67 1.430(4) . ? C6 C7 1.362(8) . ? O7 C68 1.429(5) . ? O7 C69 1.437(5) . ? C7 C8 1.397(6) . ? O8 C71 1.407(5) . ? O8 C70 1.441(4) . ? O9 C75 1.449(4) . ? O9 C72 1.465(4) . ? O10 C76 1.422(5) . ? O10 C79 1.446(5) . ? C10 C11 1.487(6) . ? O11 C115 1.376(6) . ? O11 C118 1.386(6) . ? O12 C122 1.403(6) . ? O12 C119 1.454(7) . ? C12 C13 1.480(6) . ? O13 C126 1.383(7) . ? O13 C123 1.539(7) . ? O14 C130 1.420(5) . ? O14 C127 1.428(5) . ? C15 C16 1.507(5) . ? C16 C17 1.490(6) . ? C17 C18 1.523(6) . ? C19 C20 1.502(6) . ? C20 C21 1.511(7) . ? C21 C22 1.525(6) . ? C23 C24 1.418(5) . ? C23 C27 1.420(4) . ? C23 C28 1.478(4) . ? C24 C25 1.419(4) . ? C24 C34 1.479(5) . ? C25 C26 1.422(5) . ? C25 C40 1.473(5) . ? C26 C27 1.414(5) . ? C26 C46 1.483(5) . ? C27 C52 1.480(5) . ? C28 C33 1.402(5) . ? C28 C29 1.410(5) . ? C29 C30 1.385(5) . ? C30 C31 1.388(6) . ? C31 C32 1.382(5) . ? C32 C33 1.389(5) . ? C34 C39 1.401(5) . ? C34 C35 1.402(5) . ? C35 C36 1.393(5) . ? C36 C37 1.382(5) . ? C37 C38 1.382(5) . ? C38 C39 1.385(5) . ? C40 C45 1.399(5) . ? C40 C41 1.412(5) . ? C41 C42 1.380(5) . ? C42 C43 1.371(6) . ? C43 C44 1.379(6) . ? C44 C45 1.389(5) . ? C46 C47 1.401(5) . ? C46 C51 1.405(5) . ? C47 C48 1.392(5) . ? C48 C49 1.378(6) . ? C49 C50 1.395(6) . ? C50 C51 1.377(5) . ? C52 C57 1.400(5) . ? C52 C53 1.408(5) . ? C53 C54 1.381(5) . ? C54 C55 1.393(6) . ? C55 C56 1.369(6) . ? C56 C57 1.392(5) . ? C58 C59 1.199(5) . ? C58 Yb2 2.600(3) 3_565 ? C59 C60 1.454(5) . ? C60 C65 1.380(6) . ? C60 C61 1.412(6) . ? C61 C62 1.397(6) . ? C62 C63 1.372(7) . ? C63 C64 1.350(7) . ? C64 C65 1.419(6) . ? C67 C68 1.481(6) . ? C69 C70 1.485(6) . ? C72 C73 1.495(5) . ? C73 C74 1.522(6) . ? C74 C75 1.507(6) . ? C76 C77 1.496(6) . ? C77 C78 1.481(6) . ? C78 C79 1.514(6) . ? C80 C81 1.421(4) . ? C80 C84 1.424(5) . ? C80 C85 1.479(4) . ? C81 C82 1.415(4) . ? C81 C91 1.482(5) . ? C82 C83 1.419(5) . ? C82 C97 1.485(4) . ? C83 C84 1.425(4) . ? C83 C103 1.481(4) . ? C84 C109 1.478(5) . ? C85 C86 1.400(5) . ? C85 C90 1.405(5) . ? C86 C87 1.382(5) . ? C87 C88 1.384(5) . ? C88 C89 1.387(5) . ? C89 C90 1.391(5) . ? C91 C96 1.391(5) . ? C91 C92 1.408(5) . ? C92 C93 1.390(5) . ? C93 C94 1.380(5) . ? C94 C95 1.388(5) . ? C95 C96 1.386(5) . ? C97 C98 1.393(5) . ? C97 C102 1.399(5) . ? C98 C99 1.382(5) . ? C99 C100 1.388(6) . ? C100 C101 1.378(6) . ? C101 C102 1.384(5) . ? C103 C108 1.400(5) . ? C103 C104 1.403(5) . ? C104 C105 1.388(5) . ? C105 C106 1.381(6) . ? C106 C107 1.374(6) . ? C107 C108 1.380(5) . ? C109 C114 1.403(5) . ? C109 C110 1.409(5) . ? C110 C111 1.384(5) . ? C111 C112 1.387(5) . ? C112 C113 1.388(5) . ? C113 C114 1.387(5) . ? C115 C116 1.499(7) . ? C116 C117 1.489(8) . ? C117 C118 1.470(8) . ? C119 C120 1.525(8) . ? C120 C121 1.505(7) . ? C121 C122 1.493(7) . ? C123 C124 1.473(7) . ? C124 C125 1.495(8) . ? C125 C126 1.342(8) . ? C127 C128 1.500(6) . ? C128 C129 1.505(6) . ? C129 C130 1.498(6) . ? 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 O4 Yb1 O5 84.16(9) . . ? O4 Yb1 O1 94.19(8) . . ? O5 Yb1 O1 68.36(9) . . ? O4 Yb1 O2 83.80(8) . . ? O5 Yb1 O2 130.69(8) . . ? O1 Yb1 O2 65.11(8) . . ? O4 Yb1 O3 85.29(8) . . ? O5 Yb1 O3 161.08(8) . . ? O1 Yb1 O3 128.18(8) . . ? O2 Yb1 O3 63.33(8) . . ? O4 Yb1 C1 170.46(9) . 3_656 ? O5 Yb1 C1 103.63(10) . 3_656 ? O1 Yb1 C1 83.79(9) . 3_656 ? O2 Yb1 C1 86.90(9) . 3_656 ? O3 Yb1 C1 88.63(9) . 3_656 ? O4 Yb1 C1 100.50(9) . . ? O5 Yb1 C1 85.37(9) . . ? O1 Yb1 C1 148.39(9) . . ? O2 Yb1 C1 143.88(9) . . ? O3 Yb1 C1 81.17(9) . . ? C1 Yb1 C1 85.79(9) 3_656 . ? O4 Yb1 Yb1 142.13(6) . 3_656 ? O5 Yb1 Yb1 95.89(6) . 3_656 ? O1 Yb1 Yb1 121.12(6) . 3_656 ? O2 Yb1 Yb1 121.53(6) . 3_656 ? O3 Yb1 Yb1 82.97(6) . 3_656 ? C1 Yb1 Yb1 43.66(7) 3_656 3_656 ? C1 Yb1 Yb1 42.13(6) . 3_656 ? C10 O1 C9 112.9(3) . . ? C10 O1 Yb1 112.9(2) . . ? C9 O1 Yb1 121.9(2) . . ? C2 C1 Yb1 163.4(3) . 3_656 ? C2 C1 Yb1 102.3(3) . . ? Yb1 C1 Yb1 94.21(9) 3_656 . ? O10 Yb2 O8 98.02(9) . . ? O10 Yb2 O9 78.19(9) . . ? O8 Yb2 O9 71.29(9) . . ? O10 Yb2 O7 81.71(8) . . ? O8 Yb2 O7 65.76(8) . . ? O9 Yb2 O7 128.95(8) . . ? O10 Yb2 O6 82.11(9) . . ? O8 Yb2 O6 129.86(8) . . ? O9 Yb2 O6 153.23(9) . . ? O7 Yb2 O6 64.68(8) . . ? O10 Yb2 C58 96.65(10) . . ? O8 Yb2 C58 146.16(9) . . ? O9 Yb2 C58 82.17(10) . . ? O7 Yb2 C58 146.91(9) . . ? O6 Yb2 C58 82.31(9) . . ? O10 Yb2 C58 166.37(10) . 3_565 ? O8 Yb2 C58 85.13(10) . 3_565 ? O9 Yb2 C58 115.28(10) . 3_565 ? O7 Yb2 C58 87.59(9) . 3_565 ? O6 Yb2 C58 85.71(9) . 3_565 ? C58 Yb2 C58 87.71(11) . 3_565 ? O10 Yb2 Yb2 139.07(6) . 3_565 ? O8 Yb2 Yb2 121.03(6) . 3_565 ? O9 Yb2 Yb2 101.69(6) . 3_565 ? O7 Yb2 Yb2 123.39(6) . 3_565 ? O6 Yb2 Yb2 81.68(6) . 3_565 ? C58 Yb2 Yb2 43.98(8) . 3_565 ? C58 Yb2 Yb2 43.72(8) 3_565 3_565 ? C11 O2 C12 112.0(3) . . ? C11 O2 Yb1 117.2(2) . . ? C12 O2 Yb1 114.8(2) . . ? C1 C2 C3 176.9(4) . . ? C14 O3 C13 109.6(3) . . ? C14 O3 Yb1 127.7(2) . . ? C13 O3 Yb1 118.8(2) . . ? C8 C3 C4 118.4(4) . . ? C8 C3 C2 120.6(4) . . ? C4 C3 C2 121.0(4) . . ? C15 O4 C18 108.0(3) . . ? C15 O4 Yb1 120.9(2) . . ? C18 O4 Yb1 130.8(2) . . ? C3 C4 C5 119.7(5) . . ? C19 O5 C22 105.2(3) . . ? C19 O5 Yb1 125.8(2) . . ? C22 O5 Yb1 128.0(2) . . ? C6 C5 C4 120.8(5) . . ? C66 O6 C67 111.6(3) . . ? C66 O6 Yb2 125.6(2) . . ? C67 O6 Yb2 117.3(2) . . ? C7 C6 C5 119.8(4) . . ? C68 O7 C69 111.5(3) . . ? C68 O7 Yb2 114.7(2) . . ? C69 O7 Yb2 113.8(2) . . ? C6 C7 C8 120.5(5) . . ? C71 O8 C70 112.7(3) . . ? C71 O8 Yb2 126.1(2) . . ? C70 O8 Yb2 115.9(2) . . ? C3 C8 C7 120.8(5) . . ? C75 O9 C72 108.5(3) . . ? C75 O9 Yb2 127.6(2) . . ? C72 O9 Yb2 123.4(2) . . ? C76 O10 C79 108.2(3) . . ? C76 O10 Yb2 129.2(2) . . ? C79 O10 Yb2 122.3(2) . . ? O1 C10 C11 110.1(3) . . ? C115 O11 C118 110.5(4) . . ? O2 C11 C10 106.3(3) . . ? C122 O12 C119 105.5(4) . . ? O2 C12 C13 107.6(3) . . ? C126 O13 C123 106.4(5) . . ? O3 C13 C12 109.2(3) . . ? C130 O14 C127 109.2(3) . . ? O4 C15 C16 105.1(3) . . ? C17 C16 C15 102.3(3) . . ? C16 C17 C18 102.2(3) . . ? O4 C18 C17 106.7(3) . . ? O5 C19 C20 104.1(3) . . ? C19 C20 C21 101.6(4) . . ? C20 C21 C22 105.1(3) . . ? O5 C22 C21 106.1(3) . . ? C24 C23 C27 107.5(3) . . ? C24 C23 C28 125.7(3) . . ? C27 C23 C28 126.8(3) . . ? C23 C24 C25 108.4(3) . . ? C23 C24 C34 127.0(3) . . ? C25 C24 C34 124.5(3) . . ? C24 C25 C26 107.7(3) . . ? C24 C25 C40 124.7(3) . . ? C26 C25 C40 127.5(3) . . ? C27 C26 C25 107.9(3) . . ? C27 C26 C46 126.1(3) . . ? C25 C26 C46 126.0(3) . . ? C26 C27 C23 108.5(3) . . ? C26 C27 C52 125.0(3) . . ? C23 C27 C52 126.5(3) . . ? C33 C28 C29 116.3(3) . . ? C33 C28 C23 122.1(3) . . ? C29 C28 C23 121.6(3) . . ? C30 C29 C28 121.7(4) . . ? C29 C30 C31 120.4(4) . . ? C32 C31 C30 119.5(3) . . ? C31 C32 C33 120.0(4) . . ? C32 C33 C28 122.2(3) . . ? C39 C34 C35 117.3(3) . . ? C39 C34 C24 120.6(3) . . ? C35 C34 C24 121.9(3) . . ? C36 C35 C34 121.4(3) . . ? C37 C36 C35 119.8(4) . . ? C38 C37 C36 119.8(3) . . ? C37 C38 C39 120.5(3) . . ? C38 C39 C34 121.1(3) . . ? C45 C40 C41 115.6(3) . . ? C45 C40 C25 123.0(3) . . ? C41 C40 C25 121.4(3) . . ? C42 C41 C40 121.9(4) . . ? C43 C42 C41 120.8(4) . . ? C42 C43 C44 119.3(4) . . ? C43 C44 C45 120.2(4) . . ? C44 C45 C40 122.2(4) . . ? C47 C46 C51 116.6(3) . . ? C47 C46 C26 122.2(3) . . ? C51 C46 C26 121.2(3) . . ? C48 C47 C46 121.3(3) . . ? C49 C48 C47 120.9(4) . . ? C48 C49 C50 118.8(4) . . ? C51 C50 C49 120.3(4) . . ? C50 C51 C46 122.1(4) . . ? C57 C52 C53 117.1(3) . . ? C57 C52 C27 120.6(3) . . ? C53 C52 C27 122.3(3) . . ? C54 C53 C52 120.9(4) . . ? C53 C54 C55 121.0(4) . . ? C56 C55 C54 118.9(4) . . ? C55 C56 C57 120.9(4) . . ? C56 C57 C52 121.3(4) . . ? C59 C58 Yb2 132.2(3) . . ? C59 C58 Yb2 135.5(3) . 3_565 ? Yb2 C58 Yb2 92.29(11) . 3_565 ? C58 C59 C60 179.8(5) . . ? C65 C60 C61 118.0(4) . . ? C65 C60 C59 121.7(4) . . ? C61 C60 C59 120.3(4) . . ? C62 C61 C60 120.7(4) . . ? C63 C62 C61 119.6(5) . . ? C64 C63 C62 121.1(4) . . ? C63 C64 C65 120.2(4) . . ? C60 C65 C64 120.4(4) . . ? O6 C67 C68 107.5(3) . . ? O7 C68 C67 108.8(3) . . ? O7 C69 C70 106.6(3) . . ? O8 C70 C69 109.7(3) . . ? O9 C72 C73 107.1(3) . . ? C72 C73 C74 102.9(3) . . ? C75 C74 C73 102.7(3) . . ? O9 C75 C74 103.9(3) . . ? O10 C76 C77 107.0(4) . . ? C78 C77 C76 102.3(4) . . ? C77 C78 C79 105.2(4) . . ? O10 C79 C78 106.3(3) . . ? C81 C80 C84 108.2(3) . . ? C81 C80 C85 124.9(3) . . ? C84 C80 C85 126.7(3) . . ? C82 C81 C80 107.7(3) . . ? C82 C81 C91 124.7(3) . . ? C80 C81 C91 127.5(3) . . ? C81 C82 C83 108.5(3) . . ? C81 C82 C97 124.5(3) . . ? C83 C82 C97 127.0(3) . . ? C82 C83 C84 107.9(3) . . ? C82 C83 C103 125.1(3) . . ? C84 C83 C103 127.0(3) . . ? C80 C84 C83 107.6(3) . . ? C80 C84 C109 125.5(3) . . ? C83 C84 C109 126.8(3) . . ? C86 C85 C90 117.0(3) . . ? C86 C85 C80 121.6(3) . . ? C90 C85 C80 121.4(3) . . ? C87 C86 C85 121.0(3) . . ? C86 C87 C88 121.2(4) . . ? C87 C88 C89 119.0(3) . . ? C88 C89 C90 119.9(4) . . ? C89 C90 C85 121.8(3) . . ? C96 C91 C92 116.9(3) . . ? C96 C91 C81 120.4(3) . . ? C92 C91 C81 122.8(3) . . ? C93 C92 C91 121.3(3) . . ? C94 C93 C92 120.2(3) . . ? C93 C94 C95 119.7(3) . . ? C96 C95 C94 119.7(4) . . ? C95 C96 C91 122.2(3) . . ? C98 C97 C102 116.5(3) . . ? C98 C97 C82 122.6(3) . . ? C102 C97 C82 120.8(3) . . ? C99 C98 C97 122.2(3) . . ? C98 C99 C100 119.9(4) . . ? C101 C100 C99 119.1(4) . . ? C100 C101 C102 120.5(4) . . ? C101 C102 C97 121.6(4) . . ? C108 C103 C104 116.8(3) . . ? C108 C103 C83 121.3(3) . . ? C104 C103 C83 121.9(3) . . ? C105 C104 C103 121.1(4) . . ? C106 C105 C104 120.8(4) . . ? C107 C106 C105 118.8(4) . . ? C106 C107 C108 121.0(4) . . ? C107 C108 C103 121.5(4) . . ? C114 C109 C110 116.5(3) . . ? C114 C109 C84 122.0(3) . . ? C110 C109 C84 121.5(3) . . ? C111 C110 C109 121.4(3) . . ? C110 C111 C112 120.9(4) . . ? C111 C112 C113 118.8(3) . . ? C114 C113 C112 120.3(3) . . ? C113 C114 C109 122.0(3) . . ? O11 C115 C116 106.6(4) . . ? C117 C116 C115 102.8(4) . . ? C118 C117 C116 104.2(5) . . ? O11 C118 C117 108.4(5) . . ? O12 C119 C120 103.2(4) . . ? C121 C120 C119 102.7(5) . . ? C122 C121 C120 106.1(5) . . ? O12 C122 C121 106.7(5) . . ? C124 C123 O13 103.5(4) . . ? C123 C124 C125 103.9(5) . . ? C126 C125 C124 106.6(5) . . ? C125 C126 O13 110.1(4) . . ? O14 C127 C128 106.2(3) . . ? C127 C128 C129 101.6(3) . . ? C130 C129 C128 102.4(4) . . ? O14 C130 C129 106.5(3) . . ? _diffrn_measured_fraction_theta_max 0.984 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 1.549 _refine_diff_density_min -1.353 _refine_diff_density_rms 0.121