# Supplementary Material (ESI) for New Journal of Chemistry # This journal is © The Royal Society of Chemistry and # The Centre National de la Recherche Scientifique, 2007 data_global _journal_name_full 'New J.Chem.(Nouv.J.Chim.)' _journal_coden_Cambridge 0440 _publ_contact_author_name 'Colin Raston' _publ_contact_author_address ; Chemistry The University of Western Australia 35 stirling Hwy Perth WA 6009 AUSTRALIA ; _publ_contact_author_email CLRASTON@CHEM.UWA.EDU.AU _publ_section_title ; Controlling the interplay of large organic ions: p-sulfonato-calix[4]arene and phosphonium cations ; loop_ _publ_author_name C.Raston Y.Alias M.Makha A.N.Sobolev data_cmpnd1 _database_code_depnum_ccdc_archive 'CCDC 625507' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C28 H19 O16 S4, 2(C24 H20 P), Yb, 28(H2 O)' _chemical_formula_sum 'C76 H115 O44 P2 S4 Yb' _chemical_formula_weight 2095.90 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' S S 0.1246 0.1234 '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 'P c' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y, z+1/2' _cell_length_a 14.566(2) _cell_length_b 25.954(3) _cell_length_c 25.644(3) _cell_angle_alpha 90.0 _cell_angle_beta 99.295(2) _cell_angle_gamma 90.0 _cell_volume 9567(2) _cell_formula_units_Z 4 _cell_measurement_temperature 153(2) _cell_measurement_reflns_used 8141 _cell_measurement_theta_min 2.18 _cell_measurement_theta_max 24.63 _exptl_crystal_description prism _exptl_crystal_colour colorless _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.455 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4348 _exptl_absorpt_coefficient_mu 1.188 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.5550 _exptl_absorpt_correction_T_max 0.7970 _exptl_absorpt_process_details 'SADABS (Bruker, 1997)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 153(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker AXS CCD' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 59415 _diffrn_reflns_av_R_equivalents 0.0429 _diffrn_reflns_av_sigmaI/netI 0.0496 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -30 _diffrn_reflns_limit_k_max 30 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_limit_l_max 30 _diffrn_reflns_theta_min 1.12 _diffrn_reflns_theta_max 25.04 _reflns_number_total 16458 _reflns_number_gt 12244 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'Bruker SHELXTL, v. 5.1' _computing_structure_refinement 'Bruker SHELXTL, v. 5.1' _computing_molecular_graphics 'X-Seed 2.0 (Barbour, 2001)' _computing_publication_material 'Bruker SHELXTL, v. 5.1' _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 fullcycle _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1500P)^2^+300.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.09(2) _refine_ls_number_reflns 16458 _refine_ls_number_parameters 2050 _refine_ls_number_restraints 194 _refine_ls_R_factor_all 0.1869 _refine_ls_R_factor_gt 0.1476 _refine_ls_wR_factor_ref 0.3923 _refine_ls_wR_factor_gt 0.3611 _refine_ls_goodness_of_fit_ref 1.113 _refine_ls_restrained_S_all 1.109 _refine_ls_shift/su_max 0.014 _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 0.06668(16) 0.16440(7) 0.92731(10) 0.0733(5) Uani 1 1 d . . . O1W O 0.062(3) 0.2175(19) 1.0017(14) 0.15(2) Uani 1 1 d . . . O2W O 0.134(3) 0.1098(16) 0.9971(13) 0.138(17) Uani 1 1 d . . . O3W O -0.039(4) 0.132(2) 0.969(2) 0.23(4) Uani 1 1 d . . . O4W O -0.043(2) 0.2266(11) 0.9212(10) 0.088(9) Uani 1 1 d . . . O5W O 0.222(3) 0.1948(18) 0.9485(16) 0.131(15) Uani 1 1 d . . . O6W O 0.148(5) 0.1027(18) 0.8880(16) 0.20(3) Uani 1 1 d . . . O7W O -0.046(3) 0.1378(17) 0.856(2) 0.147(19) Uani 1 1 d . . . O8W O 0.093(2) 0.2131(10) 0.8536(12) 0.082(9) Uani 1 1 d . . . O1 O 0.4264(11) 0.1969(6) 0.5237(6) 0.025(3) Uani 1 1 d . . . H1 H 0.4847 0.1987 0.5298 0.037 Uiso 0.50 1 calc PR A 1 C11 C 0.3997(15) 0.1474(9) 0.5300(8) 0.023(5) Uani 1 1 d . . . C12 C 0.4571(16) 0.1061(8) 0.5245(8) 0.022(5) Uani 1 1 d . . . C13 C 0.4233(18) 0.0558(9) 0.5323(9) 0.030(5) Uani 1 1 d . . . H13 H 0.4620 0.0264 0.5312 0.037 Uiso 1 1 calc R . . C14 C 0.3313(18) 0.0503(9) 0.5416(10) 0.029(5) Uani 1 1 d . . . C15 C 0.2768(16) 0.0918(10) 0.5469(9) 0.031(6) Uani 1 1 d . . . H15 H 0.2154 0.0869 0.5542 0.038 Uiso 1 1 calc R . . C16 C 0.3112(17) 0.1423(8) 0.5417(9) 0.029(5) Uani 1 1 d . . . S1 S 0.2882(5) -0.0121(2) 0.5496(2) 0.0322(14) Uani 1 1 d . . . O11 O 0.1924(13) -0.0127(7) 0.5217(8) 0.043(5) Uani 1 1 d . . . O12 O 0.2946(11) -0.0209(6) 0.6059(7) 0.033(4) Uani 1 1 d . . . O13 O 0.3493(16) -0.0464(8) 0.5265(8) 0.051(5) Uani 1 1 d . . . C1 C 0.5539(18) 0.1107(10) 0.5129(10) 0.032(6) Uani 1 1 d . . . H1A H 0.5553 0.1384 0.4865 0.038 Uiso 1 1 calc R . . H1B H 0.5705 0.0781 0.4967 0.038 Uiso 1 1 calc R . . O2 O 0.6062(11) 0.2099(6) 0.5446(6) 0.028(4) Uani 1 1 d . . . H2 H 0.5493 0.2027 0.5385 0.042 Uiso 0.50 1 calc PR B 2 C21 C 0.6547(14) 0.1712(8) 0.5775(8) 0.017(4) Uani 1 1 d U . . C22 C 0.7176(14) 0.1825(8) 0.6191(8) 0.019(4) Uani 1 1 d . . . C23 C 0.7619(15) 0.1418(9) 0.6484(9) 0.023(5) Uani 1 1 d . . . H23 H 0.8086 0.1488 0.6779 0.027 Uiso 1 1 calc R . . C24 C 0.7383(14) 0.0911(8) 0.6347(8) 0.018(4) Uani 1 1 d U . . C25 C 0.6746(19) 0.0821(9) 0.5923(11) 0.034(6) Uani 1 1 d . . . H25 H 0.6598 0.0473 0.5827 0.041 Uiso 1 1 calc R . . C26 C 0.6276(15) 0.1222(8) 0.5607(9) 0.022(5) Uani 1 1 d . . . S2 S 0.7980(4) 0.0406(2) 0.6717(3) 0.0370(16) Uani 1 1 d . . . O21 O 0.8956(12) 0.0508(8) 0.6723(9) 0.047(5) Uani 1 1 d . . . O22 O 0.778(2) 0.0435(12) 0.7212(11) 0.093(11) Uani 1 1 d . . . O23 O 0.770(2) -0.0027(11) 0.6460(16) 0.119(14) Uani 1 1 d . . . C2 C 0.7445(14) 0.2385(8) 0.6351(8) 0.020(4) Uani 1 1 d . . . H2A H 0.8122 0.2404 0.6483 0.024 Uiso 1 1 calc R . . H2B H 0.7308 0.2611 0.6037 0.024 Uiso 1 1 calc R . . O3 O 0.5688(10) 0.2856(6) 0.6103(6) 0.026(3) Uani 1 1 d . . . H3 H 0.5736 0.2579 0.5940 0.039 Uiso 1 1 calc R . . C31 C 0.6003(14) 0.2785(7) 0.6634(9) 0.019(5) Uani 1 1 d . . . C32 C 0.5458(17) 0.2911(8) 0.6996(9) 0.027(5) Uani 1 1 d . . . C33 C 0.5840(16) 0.2853(8) 0.7553(9) 0.026(5) Uani 1 1 d . . . H33 H 0.5495 0.2952 0.7821 0.031 Uiso 1 1 calc R . . C34 C 0.6740(17) 0.2643(9) 0.7679(9) 0.027(5) Uani 1 1 d . . . C35 C 0.7279(15) 0.2522(8) 0.7321(9) 0.025(5) Uani 1 1 d . . . H35 H 0.7895 0.2401 0.7432 0.030 Uiso 1 1 calc R . . C36 C 0.6922(14) 0.2575(8) 0.6773(9) 0.022(5) Uani 1 1 d . . . S3 S 0.7164(5) 0.2544(2) 0.8358(3) 0.0361(15) Uani 1 1 d . . . O31 O 0.6788(15) 0.2949(8) 0.8655(7) 0.046(5) Uani 1 1 d . . . O32 O 0.8142(15) 0.2530(10) 0.8403(9) 0.060(6) Uani 1 1 d . . . O33 O 0.6775(17) 0.2054(8) 0.8468(7) 0.056(6) Uani 1 1 d . . . C3 C 0.4462(15) 0.3101(8) 0.6843(9) 0.022(5) Uani 1 1 d . . . H3A H 0.4283 0.3305 0.7137 0.027 Uiso 1 1 calc R . . H3B H 0.4419 0.3328 0.6530 0.027 Uiso 1 1 calc R . . O4 O 0.3826(11) 0.2788(6) 0.5810(6) 0.027(3) Uani 1 1 d . . . H4 H 0.3882 0.2588 0.5559 0.041 Uiso 1 1 calc R . . C41 C 0.3476(14) 0.2516(8) 0.6201(8) 0.016(4) Uani 1 1 d U . . C42 C 0.2849(14) 0.2096(9) 0.6090(9) 0.025(5) Uani 1 1 d . . . C43 C 0.2553(14) 0.1854(10) 0.6487(10) 0.029(5) Uani 1 1 d . . . H43 H 0.2104 0.1589 0.6405 0.034 Uiso 1 1 calc R . . C44 C 0.2856(14) 0.1963(9) 0.7006(9) 0.024(5) Uani 1 1 d . . . C45 C 0.3481(14) 0.2383(8) 0.7116(9) 0.022(5) Uani 1 1 d . . . H45 H 0.3680 0.2478 0.7475 0.027 Uiso 1 1 calc R . . C46 C 0.3817(16) 0.2664(9) 0.6723(9) 0.026(5) Uani 1 1 d U . . S4 S 0.2555(5) 0.1613(3) 0.7536(3) 0.0357(14) Uani 1 1 d . . . O41 O 0.1887(13) 0.1215(7) 0.7292(8) 0.041(5) Uani 1 1 d . . . O42 O 0.2137(14) 0.1999(9) 0.7865(7) 0.053(6) Uani 1 1 d . . . O43 O 0.3401(14) 0.1400(7) 0.7820(7) 0.043(5) Uani 1 1 d . . . C4 C 0.2568(16) 0.1909(9) 0.5527(9) 0.026(5) Uani 1 1 d U . . H4A H 0.2684 0.2186 0.5280 0.032 Uiso 1 1 calc R . . H4B H 0.1893 0.1832 0.5463 0.032 Uiso 1 1 calc R . . P1A P 0.5077(4) -0.0226(2) 0.7383(2) 0.0218(12) Uani 1 1 d . . . C11A C 0.5182(14) 0.0434(8) 0.7224(8) 0.016(4) Uani 1 1 d . . . C12A C 0.4550(17) 0.0646(10) 0.6784(9) 0.029(5) Uani 1 1 d . . . H12A H 0.4082 0.0440 0.6583 0.035 Uiso 1 1 calc R . . C13A C 0.4653(16) 0.1164(9) 0.6666(9) 0.024(5) Uani 1 1 d . . . H13A H 0.4247 0.1314 0.6378 0.029 Uiso 1 1 calc R . . C14A C 0.5345(16) 0.1474(9) 0.6963(10) 0.027(5) Uani 1 1 d . . . H14A H 0.5403 0.1828 0.6878 0.032 Uiso 1 1 calc R . . C15A C 0.5944(17) 0.1251(9) 0.7385(9) 0.026(5) Uani 1 1 d . . . H15A H 0.6412 0.1457 0.7585 0.031 Uiso 1 1 calc R . . C16A C 0.5876(16) 0.0760(9) 0.7511(9) 0.026(5) Uani 1 1 d . . . H16A H 0.6298 0.0621 0.7798 0.031 Uiso 1 1 calc R . . C21A C 0.5832(16) -0.0347(9) 0.7994(9) 0.027(5) Uani 1 1 d . . . C22A C 0.547(2) -0.0279(15) 0.8477(13) 0.062(11) Uani 1 1 d . . . H22A H 0.4835 -0.0206 0.8478 0.074 Uiso 1 1 calc R . . C23A C 0.612(2) -0.0326(17) 0.8963(11) 0.065(11) Uani 1 1 d . . . H23A H 0.5921 -0.0266 0.9292 0.077 Uiso 1 1 calc R . . C24A C 0.702(2) -0.0455(12) 0.8949(10) 0.045(8) Uani 1 1 d . . . H24A H 0.7432 -0.0518 0.9269 0.055 Uiso 1 1 calc R . . C25A C 0.7343(19) -0.0496(11) 0.8475(12) 0.044(7) Uani 1 1 d . . . H25A H 0.7982 -0.0569 0.8475 0.053 Uiso 1 1 calc R . . C26A C 0.6766(16) -0.0433(9) 0.8003(10) 0.028(5) Uani 1 1 d . . . H26A H 0.7011 -0.0449 0.7681 0.034 Uiso 1 1 calc R . . C31A C 0.5426(14) -0.0631(9) 0.6903(9) 0.023(5) Uani 1 1 d . . . C32A C 0.571(2) -0.1127(12) 0.7011(11) 0.046(7) Uani 1 1 d . . . H32A H 0.5748 -0.1246 0.7364 0.055 Uiso 1 1 calc R . . C33A C 0.595(3) -0.1472(11) 0.6634(15) 0.055(9) Uani 1 1 d . . . H33A H 0.6223 -0.1797 0.6735 0.066 Uiso 1 1 calc R . . C34A C 0.578(3) -0.1323(13) 0.6119(13) 0.055(8) Uani 1 1 d . . . H34A H 0.5812 -0.1571 0.5850 0.065 Uiso 1 1 calc R . . C35A C 0.556(3) -0.082(2) 0.5982(13) 0.083(15) Uani 1 1 d . . . H35A H 0.5527 -0.0706 0.5628 0.099 Uiso 1 1 calc R . . C36A C 0.539(3) -0.0481(13) 0.6382(15) 0.068(11) Uani 1 1 d . . . H36A H 0.5247 -0.0132 0.6290 0.081 Uiso 1 1 calc R . . C41A C 0.3910(15) -0.0351(8) 0.7458(10) 0.024(5) Uani 1 1 d . . . C42A C 0.3553(19) -0.0850(11) 0.7373(14) 0.046(7) Uani 1 1 d . . . H42A H 0.3932 -0.1123 0.7281 0.055 Uiso 1 1 calc R . . C43A C 0.262(2) -0.0940(14) 0.7427(15) 0.059(9) Uani 1 1 d . . . H43A H 0.2342 -0.1266 0.7336 0.071 Uiso 1 1 calc R . . C44A C 0.2101(18) -0.0544(15) 0.7618(14) 0.057(10) Uani 1 1 d . . . H44A H 0.1494 -0.0614 0.7689 0.068 Uiso 1 1 calc R . . C45A C 0.246(2) -0.0073(15) 0.7698(11) 0.051(9) Uani 1 1 d . . . H45A H 0.2077 0.0189 0.7809 0.061 Uiso 1 1 calc R . . C46A C 0.3359(18) 0.0054(10) 0.7626(11) 0.035(6) Uani 1 1 d . . . H46A H 0.3596 0.0394 0.7686 0.043 Uiso 1 1 calc R . . P1B P 0.5713(4) 0.5258(2) 0.2966(2) 0.0206(12) Uani 1 1 d . . . C11B C 0.5375(15) 0.5655(8) 0.3485(9) 0.022(5) Uani 1 1 d . . . C12B C 0.562(2) 0.5500(11) 0.3988(9) 0.037(6) Uani 1 1 d . . . H12B H 0.5926 0.5180 0.4064 0.045 Uiso 1 1 calc R . . C13B C 0.541(2) 0.5818(14) 0.4412(14) 0.055(8) Uani 1 1 d . . . H13B H 0.5583 0.5715 0.4769 0.066 Uiso 1 1 calc R . . C14B C 0.4952(19) 0.6270(13) 0.4290(13) 0.049(8) Uani 1 1 d . . . H14B H 0.4779 0.6478 0.4562 0.059 Uiso 1 1 calc R . . C15B C 0.4735(18) 0.6433(10) 0.3751(12) 0.038(6) Uani 1 1 d . . . H15B H 0.4462 0.6762 0.3670 0.045 Uiso 1 1 calc R . . C16B C 0.4912(19) 0.6126(10) 0.3362(13) 0.041(7) Uani 1 1 d . . . H16B H 0.4727 0.6225 0.3004 0.049 Uiso 1 1 calc R . . C21B C 0.6896(15) 0.5440(9) 0.2906(9) 0.026(5) Uani 1 1 d . . . C22B C 0.7207(18) 0.5905(12) 0.3030(12) 0.043(7) Uani 1 1 d . . . H22B H 0.6826 0.6145 0.3176 0.051 Uiso 1 1 calc R . . C23B C 0.811(2) 0.6050(14) 0.2947(19) 0.072(12) Uani 1 1 d . . . H23B H 0.8321 0.6395 0.3001 0.087 Uiso 1 1 calc R . . C24B C 0.8661(19) 0.5679(15) 0.2786(12) 0.052(9) Uani 1 1 d . . . H24B H 0.9281 0.5763 0.2748 0.062 Uiso 1 1 calc R . . C25B C 0.8354(17) 0.5204(13) 0.2681(11) 0.041(7) Uani 1 1 d . . . H25B H 0.8760 0.4954 0.2571 0.050 Uiso 1 1 calc R . . C26B C 0.7471(18) 0.5063(11) 0.2728(10) 0.036(6) Uani 1 1 d . . . H26B H 0.7249 0.4724 0.2644 0.043 Uiso 1 1 calc R . . C31B C 0.5657(14) 0.4586(8) 0.3124(8) 0.019(4) Uani 1 1 d . . . C32B C 0.6284(16) 0.4373(9) 0.3507(9) 0.026(5) Uani 1 1 d U . . H32B H 0.6758 0.4580 0.3701 0.031 Uiso 1 1 calc R . . C33B C 0.624(2) 0.3858(9) 0.3618(10) 0.036(6) Uani 1 1 d . . . H33B H 0.6728 0.3702 0.3855 0.043 Uiso 1 1 calc R . . C34B C 0.5528(18) 0.3574(10) 0.3402(10) 0.034(6) Uani 1 1 d U . . H34B H 0.5473 0.3230 0.3522 0.041 Uiso 1 1 calc R . . C35B C 0.4869(19) 0.3764(10) 0.3009(13) 0.043(7) Uani 1 1 d . . . H35B H 0.4380 0.3554 0.2835 0.052 Uiso 1 1 calc R . . C36B C 0.4951(17) 0.4304(9) 0.2869(12) 0.035(6) Uani 1 1 d . . . H36B H 0.4508 0.4456 0.2600 0.042 Uiso 1 1 calc R . . C41B C 0.4975(15) 0.5380(8) 0.2358(9) 0.020(5) Uani 1 1 d U . . C42B C 0.4000(15) 0.5435(9) 0.2366(10) 0.027(5) Uani 1 1 d . . . H42B H 0.3759 0.5451 0.2689 0.033 Uiso 1 1 calc R . . C43B C 0.3400(17) 0.5465(10) 0.1859(11) 0.036(6) Uani 1 1 d . . . H43B H 0.2746 0.5487 0.1849 0.043 Uiso 1 1 calc R . . C44B C 0.374(2) 0.5461(12) 0.1411(13) 0.057(9) Uani 1 1 d . . . H44B H 0.3332 0.5472 0.1081 0.069 Uiso 1 1 calc R . . C45B C 0.473(3) 0.5442(15) 0.1437(12) 0.064(10) Uani 1 1 d . . . H45B H 0.4986 0.5467 0.1121 0.076 Uiso 1 1 calc R . . C46B C 0.5276(19) 0.5388(13) 0.1893(11) 0.045(7) Uani 1 1 d . . . H46B H 0.5924 0.5353 0.1892 0.054 Uiso 1 1 calc R . . O5 O 0.5162(10) 0.2272(6) 0.4305(6) 0.027(4) Uani 1 1 d . . . H5 H 0.5059 0.2538 0.4472 0.041 Uiso 0.50 1 calc PR C 1 C51 C 0.4679(15) 0.2296(8) 0.3807(9) 0.022(5) Uani 1 1 d . . . C52 C 0.3794(16) 0.2538(9) 0.3693(10) 0.026(5) Uani 1 1 d . . . C53 C 0.3389(16) 0.2558(9) 0.3176(10) 0.028(5) Uani 1 1 d . . . H53 H 0.2805 0.2727 0.3090 0.034 Uiso 1 1 calc R . . C54 C 0.3769(19) 0.2355(9) 0.2786(12) 0.041(7) Uani 1 1 d . . . C55 C 0.4637(17) 0.2112(9) 0.2897(10) 0.032(5) Uani 1 1 d . . . H55 H 0.4907 0.1967 0.2618 0.038 Uiso 1 1 calc R . . C56 C 0.5099(15) 0.2083(7) 0.3403(9) 0.023(5) Uani 1 1 d . . . S5 S 0.3241(5) 0.2441(3) 0.2117(3) 0.0411(16) Uani 1 1 d . . . O51 O 0.3442(19) 0.1994(8) 0.1825(8) 0.067(7) Uani 1 1 d . . . O52 O 0.3626(17) 0.2887(8) 0.1922(9) 0.057(6) Uani 1 1 d . . . O53 O 0.2258(13) 0.2503(9) 0.2106(9) 0.057(6) Uani 1 1 d . . . C5 C 0.3365(15) 0.2775(10) 0.4125(10) 0.034(6) Uani 1 1 d . . . H5A H 0.3489 0.2549 0.4439 0.041 Uiso 1 1 calc R . . H5B H 0.2683 0.2789 0.4012 0.041 Uiso 1 1 calc R . . O6 O 0.4891(12) 0.3001(6) 0.4935(7) 0.032(4) Uani 1 1 d . . . H6 H 0.4986 0.2773 0.4718 0.048 Uiso 0.50 1 calc PR D 2 C61 C 0.4486(14) 0.3420(8) 0.4669(8) 0.016(4) Uani 1 1 d U . . C62 C 0.480(2) 0.3907(9) 0.4769(9) 0.035(6) Uani 1 1 d . . . C63 C 0.4305(19) 0.4307(10) 0.4481(9) 0.037(7) Uani 1 1 d . . . H63 H 0.4514 0.4649 0.4558 0.044 Uiso 1 1 calc R . . C64 C 0.3591(15) 0.4244(9) 0.4121(9) 0.023(5) Uani 1 1 d U . . C65 C 0.3288(16) 0.3758(11) 0.4001(10) 0.035(6) Uani 1 1 d . . . H65 H 0.2779 0.3707 0.3724 0.041 Uiso 1 1 calc R . . C66 C 0.3716(18) 0.3314(10) 0.4281(10) 0.036(6) Uani 1 1 d . . . S6 S 0.2959(5) 0.4746(3) 0.3765(3) 0.046(2) Uani 1 1 d . . . O61 O 0.3317(17) 0.5210(9) 0.4014(11) 0.066(6) Uani 1 1 d U . . O62 O 0.1994(13) 0.4661(8) 0.3822(10) 0.057(6) Uani 1 1 d . . . O63 O 0.3156(19) 0.4744(12) 0.3252(10) 0.091(11) Uani 1 1 d . . . C6 C 0.565(2) 0.4003(10) 0.5192(10) 0.038(6) Uani 1 1 d . . . H6A H 0.5564 0.4340 0.5359 0.045 Uiso 1 1 calc R . . H6B H 0.5657 0.3736 0.5468 0.045 Uiso 1 1 calc R . . O7 O 0.6656(11) 0.3067(5) 0.5084(6) 0.027(3) Uani 1 1 d . . . H7 H 0.6077 0.3082 0.4990 0.040 Uiso 1 1 calc R . . C71 C 0.7058(16) 0.3535(8) 0.4968(8) 0.024(5) Uani 1 1 d . . . C72 C 0.7898(15) 0.3529(8) 0.4802(8) 0.024(5) Uani 1 1 d . . . C73 C 0.833(2) 0.3973(10) 0.4694(11) 0.038(6) Uani 1 1 d . . . H73 H 0.8924 0.3963 0.4586 0.045 Uiso 1 1 calc R . . C74 C 0.7893(14) 0.4440(10) 0.4744(8) 0.036(6) Uani 1 1 d D E . C75 C 0.7066(19) 0.4440(8) 0.4924(9) 0.033(6) Uani 1 1 d . . . H75 H 0.6803 0.4764 0.4989 0.039 Uiso 1 1 calc R . . C76 C 0.658(2) 0.4005(10) 0.5019(9) 0.035(6) Uani 1 1 d . . . S7 S 0.8468(5) 0.5018(3) 0.4616(3) 0.0447(17) Uani 1 1 d D . . O71 O 0.8997(18) 0.5170(10) 0.5115(8) 0.051(5) Uiso 0.50 1 d PD E 1 O72 O 0.7748(15) 0.5376(8) 0.4414(12) 0.051(5) Uiso 0.50 1 d PD E 1 O73 O 0.9049(18) 0.4881(9) 0.4232(10) 0.051(5) Uiso 0.50 1 d PD E 1 O71' O 0.9304(15) 0.5037(10) 0.4999(10) 0.051(5) Uiso 0.50 1 d PD E 2 O72' O 0.7825(16) 0.5426(8) 0.4685(12) 0.051(5) Uiso 0.50 1 d PD E 2 O73' O 0.864(2) 0.4976(10) 0.4081(8) 0.051(5) Uiso 0.50 1 d PD E 2 C7 C 0.8367(15) 0.3010(9) 0.4684(10) 0.029(5) Uani 1 1 d . . . H7A H 0.9038 0.3068 0.4681 0.035 Uiso 1 1 calc R . . H7B H 0.8306 0.2758 0.4966 0.035 Uiso 1 1 calc R . . O8 O 0.7093(11) 0.2161(7) 0.4549(6) 0.031(4) Uani 1 1 d . . . H8 H 0.6519 0.2161 0.4559 0.046 Uiso 1 1 calc R . . C81 C 0.7258(14) 0.2410(9) 0.4094(8) 0.023(5) Uani 1 1 d . . . C82 C 0.6829(17) 0.2251(10) 0.3616(9) 0.030(6) Uani 1 1 d . . . C83 C 0.7009(17) 0.2505(12) 0.3160(10) 0.038(6) Uani 1 1 d . . . H83 H 0.6660 0.2419 0.2825 0.045 Uiso 1 1 calc R . . C84 C 0.7651(15) 0.2858(11) 0.3193(10) 0.049(8) Uani 1 1 d D F . C85 C 0.8112(16) 0.3037(12) 0.3690(11) 0.039(7) Uani 1 1 d . . . H85 H 0.8542 0.3314 0.3704 0.047 Uiso 1 1 calc R . . C86 C 0.7932(14) 0.2803(8) 0.4173(9) 0.021(4) Uani 1 1 d U . . S8 S 0.7872(5) 0.3167(4) 0.2606(3) 0.067(3) Uani 1 1 d D . . O81 O 0.8816(15) 0.3067(12) 0.2584(11) 0.060(5) Uiso 0.50 1 d PD F 1 O82 O 0.768(2) 0.3686(9) 0.2661(11) 0.060(5) Uiso 0.50 1 d PD F 1 O83 O 0.7277(19) 0.2922(11) 0.2192(9) 0.060(5) Uiso 0.50 1 d PD F 1 O81' O 0.8516(19) 0.3558(10) 0.2779(11) 0.060(5) Uiso 0.50 1 d PD F 2 O82' O 0.7002(16) 0.3371(11) 0.2373(11) 0.060(5) Uiso 0.50 1 d PD F 2 O83' O 0.821(2) 0.2790(10) 0.2301(10) 0.060(5) Uiso 0.50 1 d PD F 2 C8 C 0.6037(16) 0.1846(9) 0.3539(9) 0.028(5) Uani 1 1 d . . . H8A H 0.6137 0.1606 0.3254 0.034 Uiso 1 1 calc R . . H8B H 0.6063 0.1644 0.3868 0.034 Uiso 1 1 calc R . . P1C P 0.0432(3) 0.3591(2) 0.6437(2) 0.0147(10) Uani 1 1 d . . . C11C C 0.0987(14) 0.3766(8) 0.5890(8) 0.016(4) Uani 1 1 d U . . C12C C 0.1927(14) 0.3604(10) 0.5883(8) 0.023(5) Uani 1 1 d . . . H12C H 0.2247 0.3398 0.6161 0.027 Uiso 1 1 calc R . . C13C C 0.2357(15) 0.3752(8) 0.5465(8) 0.019(4) Uani 1 1 d U . . H13C H 0.2984 0.3651 0.5464 0.023 Uiso 1 1 calc R . . C14C C 0.1917(18) 0.4038(9) 0.5056(9) 0.029(5) Uani 1 1 d . . . H14C H 0.2233 0.4133 0.4774 0.034 Uiso 1 1 calc R . . C15C C 0.0976(16) 0.4194(10) 0.5052(9) 0.026(5) Uani 1 1 d . . . H15C H 0.0652 0.4386 0.4764 0.031 Uiso 1 1 calc R . . C16C C 0.0553(14) 0.4062(9) 0.5470(9) 0.023(5) Uani 1 1 d . . . H16C H -0.0066 0.4176 0.5474 0.027 Uiso 1 1 calc R . . C21C C 0.1157(13) 0.3740(7) 0.7063(7) 0.012(4) Uani 1 1 d U . . C22C C 0.1058(16) 0.4180(8) 0.7323(9) 0.022(5) Uani 1 1 d . . . H22C H 0.0600 0.4422 0.7174 0.026 Uiso 1 1 calc R . . C23C C 0.1605(15) 0.4291(10) 0.7805(10) 0.030(6) Uani 1 1 d . . . H23C H 0.1518 0.4602 0.7987 0.036 Uiso 1 1 calc R . . C24C C 0.2262(19) 0.3949(11) 0.8010(10) 0.035(6) Uani 1 1 d . . . H24C H 0.2638 0.4022 0.8340 0.043 Uiso 1 1 calc R . . C25C C 0.2404(17) 0.3491(10) 0.7749(10) 0.032(6) Uani 1 1 d . . . H25C H 0.2872 0.3254 0.7896 0.038 Uiso 1 1 calc R . . C26C C 0.1837(14) 0.3392(8) 0.7268(8) 0.017(4) Uani 1 1 d . . . H26C H 0.1918 0.3084 0.7080 0.021 Uiso 1 1 calc R . . C31C C 0.0225(14) 0.2904(8) 0.6408(9) 0.017(4) Uani 1 1 d . . . C32C C 0.0191(15) 0.2626(9) 0.6872(9) 0.023(5) Uani 1 1 d . . . H32C H 0.0297 0.2792 0.7207 0.028 Uiso 1 1 calc R . . C33C C 0.0000(15) 0.2109(9) 0.6832(9) 0.025(5) Uani 1 1 d . . . H33C H -0.0077 0.1922 0.7140 0.030 Uiso 1 1 calc R . . C34C C -0.0083(14) 0.1850(8) 0.6345(9) 0.021(5) Uani 1 1 d . . . H34C H -0.0165 0.1487 0.6328 0.025 Uiso 1 1 calc R . . C35C C -0.0044(16) 0.2125(10) 0.5904(10) 0.030(5) Uani 1 1 d . . . H35C H -0.0129 0.1956 0.5571 0.036 Uiso 1 1 calc R . . C36C C 0.0120(15) 0.2657(8) 0.5929(9) 0.022(5) Uani 1 1 d . . . H36C H 0.0158 0.2845 0.5615 0.027 Uiso 1 1 calc R . . C41C C -0.0655(13) 0.3918(8) 0.6393(8) 0.016(4) Uani 1 1 d . . . C42C C -0.1454(15) 0.3630(9) 0.6425(9) 0.024(5) Uani 1 1 d . . . H42C H -0.1420 0.3266 0.6468 0.029 Uiso 1 1 calc R . . C43C C -0.2323(15) 0.3893(11) 0.6392(10) 0.031(6) Uani 1 1 d . . . H43C H -0.2876 0.3712 0.6429 0.038 Uiso 1 1 calc R . . C44C C -0.2335(16) 0.4399(9) 0.6308(9) 0.024(5) Uani 1 1 d U . . H44C H -0.2922 0.4566 0.6274 0.029 Uiso 1 1 calc R . . C45C C -0.1581(16) 0.4701(10) 0.6265(11) 0.032(6) Uani 1 1 d . . . H45C H -0.1634 0.5062 0.6206 0.039 Uiso 1 1 calc R . . C46C C -0.0697(17) 0.4435(9) 0.6317(11) 0.031(6) Uani 1 1 d . . . H46C H -0.0145 0.4623 0.6297 0.037 Uiso 1 1 calc R . . P1D P 1.0351(4) 0.1460(2) 0.3890(2) 0.0203(12) Uani 1 1 d . . . C11D C 0.9831(14) 0.1258(8) 0.4446(9) 0.021(5) Uani 1 1 d . . . C12D C 0.8935(15) 0.1395(8) 0.4469(10) 0.023(5) Uani 1 1 d . . . H12D H 0.8597 0.1593 0.4190 0.027 Uiso 1 1 calc R . . C13D C 0.8500(16) 0.1246(9) 0.4903(10) 0.029(5) Uani 1 1 d . . . H13D H 0.7874 0.1341 0.4917 0.035 Uiso 1 1 calc R . . C14D C 0.9005(18) 0.0961(9) 0.5304(10) 0.031(6) Uani 1 1 d . . . H14D H 0.8716 0.0844 0.5589 0.037 Uiso 1 1 calc R . . C15D C 0.993(2) 0.0843(10) 0.5293(11) 0.038(6) Uani 1 1 d . . . H15D H 1.0274 0.0658 0.5579 0.046 Uiso 1 1 calc R . . C16D C 1.0349(15) 0.0989(10) 0.4880(10) 0.029(5) Uani 1 1 d . . . H16D H 1.0986 0.0912 0.4880 0.034 Uiso 1 1 calc R . . C21D C 1.0518(14) 0.2159(8) 0.3913(10) 0.022(5) Uani 1 1 d . . . C22D C 1.0628(16) 0.2393(9) 0.4422(9) 0.025(5) Uani 1 1 d . . . H22D H 1.0581 0.2201 0.4732 0.030 Uiso 1 1 calc R . . C23D C 1.0809(16) 0.2924(10) 0.4437(11) 0.035(6) Uani 1 1 d . . . H23D H 1.0930 0.3097 0.4767 0.042 Uiso 1 1 calc R . . C24D C 1.0811(15) 0.3198(10) 0.3967(12) 0.037(7) Uani 1 1 d . . . H24D H 1.0902 0.3561 0.3981 0.045 Uiso 1 1 calc R . . C25D C 1.0685(15) 0.2957(9) 0.3496(11) 0.029(5) Uani 1 1 d . . . H25D H 1.0671 0.3155 0.3183 0.034 Uiso 1 1 calc R . . C26D C 1.0573(17) 0.2417(10) 0.3454(10) 0.033(6) Uani 1 1 d . . . H26D H 1.0537 0.2243 0.3125 0.039 Uiso 1 1 calc R . . C31D C 0.9608(14) 0.1311(8) 0.3291(8) 0.018(4) Uani 1 1 d U . . C32D C 0.8886(15) 0.1640(9) 0.3080(9) 0.023(5) Uani 1 1 d . . . H32D H 0.8770 0.1951 0.3253 0.028 Uiso 1 1 calc R . . C33D C 0.8339(15) 0.1495(11) 0.2604(10) 0.033(6) Uani 1 1 d . . . H33D H 0.7852 0.1719 0.2452 0.039 Uiso 1 1 calc R . . C34D C 0.8468(17) 0.1062(10) 0.2354(10) 0.032(6) Uani 1 1 d . . . H34D H 0.8084 0.0984 0.2028 0.039 Uiso 1 1 calc R . . C35D C 0.9171(18) 0.0715(9) 0.2570(10) 0.032(6) Uani 1 1 d . . . H35D H 0.9239 0.0395 0.2401 0.038 Uiso 1 1 calc R . . C36D C 0.9754(14) 0.0840(9) 0.3022(9) 0.023(5) Uani 1 1 d . . . H36D H 1.0253 0.0617 0.3158 0.027 Uiso 1 1 calc R . . C41D C 1.1448(13) 0.1167(8) 0.3931(8) 0.017(4) Uani 1 1 d . . . C42D C 1.1532(15) 0.0634(11) 0.4016(10) 0.034(6) Uani 1 1 d . . . H42D H 1.0999 0.0432 0.4047 0.041 Uiso 1 1 calc R . . C43D C 1.2418(17) 0.0399(10) 0.4054(10) 0.031(6) Uani 1 1 d . . . H43D H 1.2488 0.0039 0.4112 0.038 Uiso 1 1 calc R . . C44D C 1.3168(16) 0.0699(11) 0.4007(11) 0.037(6) Uani 1 1 d . . . H44D H 1.3767 0.0544 0.4043 0.044 Uiso 1 1 calc R . . C45D C 1.3085(17) 0.1207(12) 0.3910(12) 0.042(7) Uani 1 1 d . . . H45D H 1.3622 0.1404 0.3874 0.051 Uiso 1 1 calc R . . C46D C 1.2244(16) 0.1444(10) 0.3863(11) 0.033(6) Uani 1 1 d . . . H46D H 1.2196 0.1801 0.3782 0.040 Uiso 1 1 calc R . . Yb2 Yb 1.01798(19) 0.36603(9) 0.14164(11) 0.0578(6) Uiso 0.67 1 d P G 1 O11W O 0.971(3) 0.2832(17) 0.1837(17) 0.077(11) Uiso 0.67 1 d P G 1 O12W O 1.0404(14) 0.3264(8) 0.0668(8) 0.046(5) Uiso 1 1 d . G 1 O13W O 1.153(2) 0.3533(13) 0.1051(13) 0.092(9) Uiso 1 1 d . G 1 O14W O 1.1355(19) 0.3457(10) 0.2164(11) 0.072(7) Uiso 1 1 d . G 1 O15W O 0.970(3) 0.4049(15) 0.2142(16) 0.070(10) Uiso 0.67 1 d P G 1 O16W O 0.995(4) 0.418(2) 0.065(2) 0.095(14) Uiso 0.67 1 d P G 1 O17W O 0.863(3) 0.3772(17) 0.1219(17) 0.081(12) Uiso 0.67 1 d P G 1 O18W O 1.100(4) 0.446(2) 0.166(2) 0.066(13) Uiso 0.50 1 d P G 1 Yb3 Yb -0.0733(4) 0.2496(2) 1.0912(2) 0.0632(12) Uiso 0.33 1 d P H 2 O9W O 0.0129(11) 0.3371(7) 1.1150(7) 0.031(4) Uiso 1 1 d . H 2 O10W O -0.049(3) 0.2018(17) 1.0752(17) 0.077(11) Uiso 0.67 1 d P H 2 O19W O -0.249(5) 0.246(3) 1.128(3) 0.11(2) Uiso 0.50 1 d P H 2 O20W O 0.052(5) 0.266(3) 1.037(3) 0.14(2) Uiso 0.67 1 d P H 2 O21W O 1.126(3) 0.4829(17) 0.1346(17) 0.078(11) Uiso 0.67 1 d P I 2 O22W O 0.1663(13) 0.0467(7) 0.6450(8) 0.042(4) Uiso 1 1 d . . . O23W O 1.0098(15) -0.0158(8) 0.6295(8) 0.053(5) Uiso 1 1 d . . . O24W O 0.0669(16) 0.5339(9) 0.4091(9) 0.059(6) Uiso 1 1 d . . . O25W O 0.3635(16) 0.1532(9) 1.0114(9) 0.060(6) Uiso 1 1 d . . . O26W O 0.2291(17) 0.1242(9) 1.1161(9) 0.061(6) Uiso 1 1 d . . . O27W O 0.0172(18) 0.0966(10) 0.7555(10) 0.068(6) Uiso 1 1 d . . . O28W O 0.0642(18) 0.6387(10) 0.3913(10) 0.068(7) Uiso 1 1 d . . . O29W O 0.4499(18) -0.0400(10) 0.4406(10) 0.068(7) Uiso 1 1 d . . . O30W O -0.0100(19) 0.7058(10) 0.3138(11) 0.072(7) Uiso 1 1 d . . . O31W O -0.173(2) 0.0641(11) 0.8319(11) 0.079(8) Uiso 1 1 d . . . O32W O -0.056(2) 0.0029(12) 0.9045(12) 0.085(8) Uiso 1 1 d . . . O33W O 0.372(2) 0.2322(12) 0.0791(12) 0.083(8) Uiso 1 1 d . . . O34W O 0.248(2) 0.4324(12) 0.2262(12) 0.084(8) Uiso 1 1 d . . . O35W O 0.243(2) 0.6758(12) 0.4391(12) 0.083(8) Uiso 1 1 d . . . O36W O 0.078(4) 0.419(2) 0.296(2) 0.075(14) Uiso 0.50 1 d P . . O37W O 0.303(2) 0.5866(12) 0.4819(12) 0.087(8) Uiso 1 1 d . . . O38W O -0.207(2) 0.3595(12) 0.9390(12) 0.087(8) Uiso 1 1 d . . . O39W O 1.069(2) 0.2001(13) 0.2214(13) 0.091(9) Uiso 1 1 d . . . O40W O 1.047(2) 0.1209(13) 0.1486(13) 0.077(9) Uiso 0.83 1 d P J 1 O41W O 0.609(2) 0.4588(13) 0.0877(13) 0.094(9) Uiso 1 1 d . . . O42W O 0.204(2) 0.7168(13) 0.5363(13) 0.092(9) Uiso 1 1 d . . . O43W O 1.338(3) 0.3913(14) 0.1543(15) 0.108(11) Uiso 1 1 d . . . O44W O 0.324(2) 0.2504(13) 0.8736(14) 0.100(10) Uiso 1 1 d . . . O45W O 0.515(3) 0.1737(18) 0.9593(18) 0.099(13) Uiso 0.75 1 d P . . O46W O 0.437(2) 0.5903(14) 0.5711(14) 0.101(10) Uiso 1 1 d . . . O47W O -0.372(3) 0.0857(14) 0.9701(14) 0.105(10) Uiso 1 1 d . . . O48W O 0.928(2) 0.4186(14) 0.3527(14) 0.100(10) Uiso 1 1 d . . . O49W O 0.500(4) 0.309(2) 0.084(2) 0.112(15) Uiso 0.75 1 d P . . O50W O 0.142(3) 0.5533(16) 0.5165(16) 0.118(12) Uiso 1 1 d . . . O51W O 0.740(4) 0.412(2) 0.056(2) 0.117(16) Uiso 0.75 1 d P . . O52W O 0.062(3) 0.0317(15) 0.8389(15) 0.113(11) Uiso 1 1 d . . . O53W O -0.069(3) 0.0415(15) 1.0166(15) 0.111(11) Uiso 1 1 d . . . O54W O 0.672(4) 0.317(2) 0.045(2) 0.124(17) Uiso 0.75 1 d P . . O55W O 0.732(3) 0.4224(16) 0.1720(16) 0.118(12) Uiso 1 1 d . . . O56W O 0.769(3) -0.0628(18) 0.5628(18) 0.139(15) Uiso 1 1 d . . . O57W O 0.482(3) 0.2015(16) 0.8514(17) 0.123(13) Uiso 1 1 d . . . O58W O -0.035(3) 0.3143(18) 0.9655(19) 0.141(15) Uiso 1 1 d . . . O59W O -0.270(3) 0.1106(17) 0.8894(18) 0.134(14) Uiso 1 1 d . . . O60W O 0.321(3) 0.1018(19) 0.8803(19) 0.145(16) Uiso 1 1 d . . . O61W O 0.643(4) 0.251(2) 0.966(2) 0.159(18) Uiso 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Yb1 0.0629(10) 0.0719(11) 0.0849(12) 0.0104(10) 0.0119(8) 0.0046(9) O1W 0.18(4) 0.19(4) 0.09(2) 0.01(3) 0.04(2) -0.14(4) O2W 0.20(4) 0.13(3) 0.08(2) 0.04(2) 0.00(2) 0.08(3) O3W 0.22(5) 0.26(5) 0.27(6) 0.23(5) 0.22(5) 0.21(5) O4W 0.13(3) 0.075(19) 0.055(16) 0.001(14) 0.010(16) 0.009(18) O5W 0.08(2) 0.18(4) 0.12(3) 0.03(3) -0.02(2) -0.03(3) O6W 0.37(8) 0.14(4) 0.10(3) 0.07(3) 0.08(4) 0.18(5) O7W 0.10(3) 0.12(3) 0.24(5) -0.06(3) 0.08(3) -0.05(2) O8W 0.086(18) 0.070(17) 0.11(2) 0.042(15) 0.077(17) 0.037(14) O1 0.031(9) 0.016(7) 0.028(8) 0.001(6) 0.005(7) -0.005(6) C11 0.022(11) 0.026(12) 0.017(11) 0.014(9) -0.011(9) -0.010(9) C12 0.032(12) 0.015(10) 0.014(10) 0.001(8) -0.012(9) -0.003(9) C13 0.041(15) 0.025(12) 0.026(13) -0.006(10) 0.009(11) -0.004(10) C14 0.042(14) 0.014(11) 0.031(13) 0.002(9) 0.004(11) -0.011(10) C15 0.015(11) 0.047(15) 0.028(13) -0.008(11) -0.009(9) -0.009(10) C16 0.038(14) 0.015(11) 0.027(12) 0.000(9) -0.016(10) -0.012(10) S1 0.041(4) 0.026(3) 0.031(3) -0.003(2) 0.007(3) -0.015(3) O11 0.036(10) 0.038(11) 0.050(11) 0.001(9) -0.008(9) -0.031(8) O12 0.029(9) 0.020(8) 0.046(11) 0.009(7) -0.008(8) -0.007(7) O13 0.071(14) 0.037(11) 0.050(12) -0.002(9) 0.023(11) -0.016(10) C1 0.043(15) 0.026(13) 0.028(13) -0.010(10) 0.009(11) -0.006(11) O2 0.032(9) 0.013(7) 0.034(9) 0.014(6) -0.009(7) -0.001(6) C21 0.017(6) 0.015(6) 0.018(6) 0.005(4) 0.002(4) 0.000(4) C22 0.022(11) 0.014(10) 0.023(11) 0.012(8) 0.014(9) 0.003(8) C23 0.019(11) 0.029(12) 0.022(11) 0.016(9) 0.012(9) 0.003(9) C24 0.016(6) 0.019(6) 0.020(6) 0.003(4) 0.004(4) 0.004(4) C25 0.047(15) 0.009(10) 0.054(16) 0.005(10) 0.031(13) 0.005(10) C26 0.022(11) 0.024(11) 0.024(11) 0.000(9) 0.012(9) 0.001(9) S2 0.022(3) 0.028(3) 0.062(4) 0.025(3) 0.009(3) 0.010(2) O21 0.017(9) 0.050(12) 0.077(14) 0.027(10) 0.016(9) 0.015(8) O22 0.09(2) 0.12(2) 0.080(18) 0.060(17) 0.042(16) 0.074(19) O23 0.10(2) 0.063(19) 0.16(3) 0.034(19) -0.08(2) 0.030(17) C2 0.015(10) 0.014(10) 0.026(11) 0.006(8) -0.007(8) -0.014(8) O3 0.022(8) 0.033(9) 0.021(8) 0.004(7) -0.001(6) 0.010(7) C31 0.012(10) 0.004(9) 0.037(13) 0.009(8) -0.008(9) -0.006(7) C32 0.030(12) 0.015(11) 0.032(13) -0.001(9) -0.008(10) 0.001(9) C33 0.032(13) 0.013(10) 0.030(12) 0.003(9) -0.002(10) 0.006(9) C34 0.033(13) 0.023(12) 0.019(11) -0.008(9) -0.015(10) 0.001(10) C35 0.020(11) 0.012(10) 0.037(13) 0.007(9) -0.019(10) -0.007(8) C36 0.016(10) 0.010(10) 0.040(13) 0.008(9) 0.000(9) -0.007(8) S3 0.047(4) 0.028(3) 0.026(3) -0.002(2) -0.016(3) 0.008(3) O31 0.061(13) 0.042(11) 0.030(10) -0.015(8) -0.006(9) 0.012(9) O32 0.042(12) 0.084(17) 0.046(12) 0.008(11) -0.016(10) 0.017(11) O33 0.084(16) 0.045(12) 0.030(10) 0.011(9) -0.019(10) -0.024(11) C3 0.028(12) 0.019(11) 0.019(11) -0.004(8) 0.003(9) 0.005(9) O4 0.025(8) 0.034(9) 0.022(8) 0.001(7) 0.003(6) 0.001(7) C41 0.015(6) 0.016(6) 0.016(6) 0.003(4) -0.001(4) 0.006(4) C42 0.007(9) 0.030(12) 0.037(13) 0.011(10) -0.001(9) 0.010(8) C43 0.004(9) 0.042(14) 0.038(14) 0.005(11) -0.004(9) 0.002(9) C44 0.011(10) 0.028(12) 0.036(13) 0.001(10) 0.014(9) 0.010(9) C45 0.014(10) 0.025(11) 0.025(12) -0.001(9) -0.008(9) 0.004(8) C46 0.025(6) 0.025(6) 0.027(6) -0.002(5) 0.004(5) 0.006(5) S4 0.028(3) 0.051(4) 0.029(3) 0.009(3) 0.007(3) 0.000(3) O41 0.037(10) 0.040(11) 0.049(11) 0.023(9) 0.014(8) -0.009(8) O42 0.048(12) 0.093(17) 0.025(10) -0.009(10) 0.026(9) -0.028(11) O43 0.052(12) 0.046(11) 0.031(10) 0.014(8) 0.014(9) -0.012(9) C4 0.023(6) 0.028(6) 0.028(6) 0.004(5) 0.002(5) 0.003(5) P1A 0.013(3) 0.022(3) 0.031(3) 0.012(2) 0.005(2) 0.003(2) C11A 0.012(10) 0.018(10) 0.015(10) 0.007(8) -0.007(8) 0.002(8) C12A 0.028(12) 0.032(13) 0.025(12) 0.012(10) -0.004(10) 0.005(10) C13A 0.023(11) 0.027(12) 0.023(11) 0.010(9) 0.006(9) 0.012(9) C14A 0.023(12) 0.019(11) 0.045(14) 0.011(10) 0.023(11) 0.002(9) C15A 0.032(13) 0.025(12) 0.019(11) 0.001(9) 0.001(9) -0.002(10) C16A 0.019(11) 0.027(12) 0.027(12) 0.003(10) -0.014(9) 0.002(9) C21A 0.028(12) 0.022(11) 0.030(12) 0.019(10) 0.005(10) 0.013(9) C22A 0.033(16) 0.11(3) 0.050(19) 0.054(19) 0.019(14) 0.028(17) C23A 0.047(18) 0.13(3) 0.017(13) 0.039(17) -0.001(12) 0.022(19) C24A 0.059(19) 0.055(18) 0.024(13) 0.019(12) 0.012(13) 0.034(15) C25A 0.028(14) 0.038(15) 0.056(18) 0.007(13) -0.021(13) 0.021(12) C26A 0.024(12) 0.027(12) 0.032(13) 0.003(10) 0.001(10) -0.008(10) C31A 0.006(9) 0.033(13) 0.027(12) -0.003(10) -0.004(8) 0.003(9) C32A 0.058(19) 0.053(19) 0.026(14) 0.005(13) 0.002(13) -0.012(15) C33A 0.07(2) 0.015(13) 0.08(2) -0.020(15) 0.015(18) 0.004(13) C34A 0.08(2) 0.041(18) 0.05(2) -0.011(15) 0.018(17) 0.015(16) C35A 0.06(2) 0.15(4) 0.026(16) -0.03(2) -0.001(15) 0.04(3) C36A 0.10(3) 0.037(17) 0.08(2) 0.034(17) 0.05(2) 0.029(18) C41A 0.014(10) 0.019(11) 0.041(14) 0.010(10) 0.011(10) -0.007(8) C42A 0.027(14) 0.034(15) 0.08(2) 0.013(14) 0.016(14) -0.009(11) C43A 0.044(18) 0.05(2) 0.08(2) 0.015(17) 0.015(17) -0.023(16) C44A 0.009(12) 0.09(3) 0.07(2) 0.05(2) 0.010(13) 0.002(14) C45A 0.040(16) 0.09(3) 0.032(15) 0.029(15) 0.020(13) 0.026(17) C46A 0.029(13) 0.030(13) 0.053(17) 0.020(12) 0.022(12) 0.009(11) P1B 0.017(3) 0.019(3) 0.026(3) 0.010(2) 0.006(2) 0.002(2) C11B 0.019(11) 0.017(11) 0.032(13) 0.010(9) 0.010(9) 0.002(8) C12B 0.053(17) 0.047(16) 0.013(11) -0.001(11) 0.012(11) 0.016(13) C13B 0.05(2) 0.06(2) 0.051(19) -0.006(16) 0.012(15) 0.017(16) C14B 0.024(14) 0.06(2) 0.06(2) -0.004(16) 0.014(13) 0.007(13) C15B 0.027(13) 0.030(14) 0.054(17) -0.006(13) -0.002(12) 0.007(11) C16B 0.036(15) 0.028(14) 0.059(18) 0.011(13) 0.009(13) 0.001(11) C21B 0.013(11) 0.035(14) 0.031(13) 0.015(10) 0.005(9) 0.012(10) C22B 0.023(13) 0.054(19) 0.053(18) 0.015(14) 0.013(12) -0.004(12) C23B 0.029(16) 0.05(2) 0.14(4) 0.03(2) 0.019(19) -0.012(15) C24B 0.015(13) 0.09(3) 0.050(18) 0.014(17) 0.011(12) 0.005(15) C25B 0.017(12) 0.07(2) 0.041(15) 0.001(14) 0.013(11) 0.023(13) C26B 0.033(14) 0.048(16) 0.025(13) -0.005(11) 0.002(10) 0.007(12) C31B 0.018(10) 0.022(11) 0.020(11) 0.008(9) 0.009(9) 0.000(9) C32B 0.025(6) 0.028(6) 0.024(6) 0.001(5) 0.000(5) 0.001(5) C33B 0.057(18) 0.024(13) 0.025(12) 0.019(10) 0.003(12) 0.024(12) C34B 0.036(7) 0.032(7) 0.036(7) 0.005(5) 0.009(5) 0.002(5) C35B 0.036(15) 0.020(13) 0.08(2) 0.017(13) 0.025(14) -0.008(11) C36B 0.022(12) 0.022(13) 0.064(18) 0.019(12) 0.013(12) 0.006(10) C41B 0.017(6) 0.022(6) 0.023(6) 0.004(5) 0.005(5) -0.001(4) C42B 0.015(11) 0.032(13) 0.034(13) 0.008(10) 0.001(9) 0.018(10) C43B 0.019(12) 0.035(14) 0.052(17) 0.002(12) -0.003(11) 0.013(10) C44B 0.07(2) 0.044(17) 0.05(2) 0.028(15) -0.017(17) 0.026(16) C45B 0.07(2) 0.09(3) 0.034(17) 0.030(17) 0.019(16) 0.03(2) C46B 0.028(14) 0.07(2) 0.042(16) 0.019(14) 0.015(12) 0.013(13) O5 0.014(7) 0.036(9) 0.030(9) 0.010(7) 0.000(6) 0.012(7) C51 0.022(11) 0.014(10) 0.031(12) 0.013(9) 0.010(9) 0.000(8) C52 0.022(11) 0.020(11) 0.034(13) 0.013(9) -0.001(10) 0.001(9) C53 0.024(12) 0.019(11) 0.035(13) -0.005(10) -0.019(10) -0.006(9) C54 0.037(15) 0.010(11) 0.067(19) 0.007(12) -0.014(14) -0.014(10) C55 0.034(13) 0.021(12) 0.043(15) -0.003(10) 0.015(11) 0.004(10) C56 0.018(11) 0.006(9) 0.039(13) 0.000(9) -0.015(9) 0.004(8) S5 0.052(4) 0.028(3) 0.037(4) 0.001(3) -0.011(3) 0.007(3) O51 0.100(19) 0.047(13) 0.039(12) -0.011(10) -0.034(12) 0.022(12) O52 0.071(15) 0.040(12) 0.051(13) 0.010(10) -0.019(11) -0.008(10) O53 0.027(10) 0.082(16) 0.054(13) 0.008(11) -0.014(9) 0.017(10) C5 0.010(10) 0.050(16) 0.041(14) -0.002(12) 0.003(10) 0.012(10) O6 0.035(9) 0.021(8) 0.039(10) 0.018(7) 0.003(8) 0.010(7) C61 0.015(6) 0.018(6) 0.015(6) 0.004(4) 0.004(4) 0.005(4) C62 0.061(17) 0.025(13) 0.023(12) 0.009(10) 0.022(12) 0.019(12) C63 0.058(17) 0.036(14) 0.026(13) 0.025(11) 0.036(12) 0.037(13) C64 0.024(6) 0.023(6) 0.023(6) 0.006(5) 0.009(5) 0.003(5) C65 0.015(11) 0.057(17) 0.038(14) 0.028(12) 0.020(10) 0.019(11) C66 0.032(13) 0.042(15) 0.041(15) 0.020(12) 0.025(12) 0.027(11) S6 0.032(3) 0.046(4) 0.066(5) 0.040(4) 0.026(3) 0.026(3) O61 0.061(9) 0.049(9) 0.087(10) 0.011(8) 0.005(8) 0.018(8) O62 0.030(10) 0.060(14) 0.089(16) 0.048(12) 0.030(10) 0.023(9) O63 0.083(18) 0.13(2) 0.072(16) 0.085(17) 0.051(14) 0.086(18) C6 0.067(19) 0.021(12) 0.025(13) 0.006(10) 0.007(12) 0.006(12) O7 0.032(9) 0.012(7) 0.036(9) 0.011(6) 0.005(7) 0.006(6) C71 0.035(13) 0.013(10) 0.019(11) 0.002(8) -0.005(9) 0.006(9) C72 0.024(11) 0.023(11) 0.019(11) 0.016(9) -0.016(9) -0.009(9) C73 0.038(14) 0.029(13) 0.041(15) -0.002(11) -0.011(12) -0.003(11) C74 0.024(13) 0.050(16) 0.031(13) -0.006(12) -0.005(10) -0.002(11) C75 0.056(17) 0.012(11) 0.023(12) 0.002(9) -0.017(11) 0.006(10) C76 0.057(17) 0.032(14) 0.016(11) 0.000(10) 0.001(11) 0.007(12) S7 0.037(4) 0.033(4) 0.061(5) 0.007(3) -0.001(3) -0.011(3) C7 0.014(11) 0.030(12) 0.043(14) 0.020(11) 0.007(10) 0.005(9) O8 0.021(8) 0.043(10) 0.026(9) 0.011(7) -0.001(7) -0.003(7) C81 0.009(10) 0.039(13) 0.022(11) 0.014(10) 0.002(8) 0.015(9) C82 0.035(13) 0.038(14) 0.018(11) 0.004(10) 0.006(10) 0.027(11) C83 0.018(12) 0.062(18) 0.033(14) 0.007(12) 0.003(10) 0.018(12) C84 0.021(13) 0.09(2) 0.040(16) 0.028(15) 0.011(12) 0.015(14) C85 0.017(11) 0.061(18) 0.044(16) 0.030(13) 0.015(11) 0.009(11) C86 0.017(6) 0.023(6) 0.023(6) 0.005(5) 0.002(4) 0.004(5) S8 0.045(4) 0.123(8) 0.033(4) 0.020(5) 0.004(3) -0.029(5) C8 0.028(12) 0.028(13) 0.028(12) 0.002(10) 0.002(10) 0.026(10) P1C 0.010(2) 0.017(3) 0.017(3) -0.001(2) 0.000(2) -0.0029(19) C11C 0.015(6) 0.013(6) 0.019(6) -0.005(4) 0.000(4) -0.001(4) C12C 0.006(9) 0.044(14) 0.017(11) -0.003(10) 0.000(8) 0.003(9) C13C 0.016(6) 0.019(6) 0.024(6) -0.003(5) 0.006(5) 0.001(4) C14C 0.039(14) 0.026(12) 0.024(12) 0.005(10) 0.014(10) -0.001(10) C15C 0.021(11) 0.039(14) 0.021(11) 0.012(10) 0.008(9) -0.002(10) C16C 0.009(10) 0.037(13) 0.021(11) 0.001(10) 0.003(8) 0.011(9) C21C 0.008(5) 0.014(6) 0.012(5) -0.002(4) 0.001(4) -0.003(4) C22C 0.031(12) 0.010(10) 0.026(12) -0.006(9) 0.014(10) -0.002(9) C23C 0.016(11) 0.044(15) 0.032(13) -0.022(11) 0.013(10) -0.009(10) C24C 0.039(15) 0.046(16) 0.023(13) -0.017(11) 0.009(11) -0.016(12) C25C 0.026(13) 0.038(14) 0.027(13) 0.002(11) -0.010(10) -0.003(11) C26C 0.019(10) 0.017(10) 0.018(10) -0.006(8) 0.008(8) 0.002(8) C31C 0.009(9) 0.020(10) 0.020(10) 0.010(9) -0.007(8) 0.005(8) C32C 0.022(11) 0.022(12) 0.026(12) 0.003(9) 0.004(9) 0.001(9) C33C 0.023(11) 0.031(13) 0.020(11) 0.021(9) 0.001(9) 0.000(9) C34C 0.013(10) 0.013(10) 0.036(13) -0.003(9) -0.001(9) -0.005(8) C35C 0.023(12) 0.035(14) 0.030(13) -0.005(11) 0.002(10) -0.010(10) C36C 0.020(11) 0.022(11) 0.026(12) -0.001(9) 0.008(9) 0.004(9) C41C 0.010(10) 0.016(10) 0.021(11) 0.003(8) -0.001(8) -0.003(8) C42C 0.012(10) 0.027(12) 0.031(12) 0.004(10) -0.004(9) 0.003(9) C43C 0.006(10) 0.050(16) 0.038(14) -0.009(12) 0.003(9) 0.009(10) C44C 0.020(6) 0.026(6) 0.026(6) -0.002(5) 0.002(5) 0.001(5) C45C 0.014(11) 0.031(13) 0.053(16) 0.012(12) 0.009(10) 0.018(10) C46C 0.021(12) 0.018(12) 0.056(16) 0.008(11) 0.011(11) 0.007(9) P1D 0.007(2) 0.026(3) 0.026(3) -0.007(2) -0.002(2) -0.003(2) C11D 0.013(10) 0.022(11) 0.025(12) -0.007(9) -0.005(9) -0.010(8) C12D 0.013(10) 0.018(11) 0.038(13) -0.004(9) 0.009(9) 0.005(8) C13D 0.016(11) 0.034(13) 0.041(14) -0.003(11) 0.015(10) -0.009(10) C14D 0.038(14) 0.019(11) 0.039(14) -0.009(10) 0.020(12) -0.019(10) C15D 0.050(17) 0.023(13) 0.039(15) 0.001(11) 0.003(13) 0.009(12) C16D 0.010(10) 0.040(14) 0.035(13) 0.000(11) 0.000(9) 0.011(10) C21D 0.015(11) 0.014(10) 0.038(13) -0.011(9) 0.006(9) -0.009(8) C22D 0.020(11) 0.028(12) 0.027(12) -0.016(10) 0.002(9) -0.006(9) C23D 0.017(12) 0.032(14) 0.057(18) -0.021(12) 0.013(11) -0.014(10) C24D 0.007(11) 0.033(14) 0.07(2) -0.007(14) 0.009(11) 0.002(9) C25D 0.014(11) 0.025(12) 0.046(15) -0.007(11) 0.002(10) 0.000(9) C26D 0.025(12) 0.041(15) 0.032(14) -0.003(11) 0.004(10) -0.015(11) C31D 0.018(6) 0.018(6) 0.018(6) -0.006(4) 0.003(4) -0.002(4) C32D 0.015(11) 0.021(11) 0.030(12) -0.004(9) -0.002(9) -0.008(9) C33D 0.007(10) 0.059(17) 0.030(13) -0.001(12) -0.005(9) -0.014(10) C34D 0.022(12) 0.040(15) 0.031(13) -0.008(11) -0.005(10) -0.002(11) C35D 0.040(14) 0.019(12) 0.038(14) -0.013(10) 0.012(11) -0.011(10) C36D 0.005(9) 0.030(12) 0.031(12) 0.008(10) -0.005(9) -0.004(8) C41D 0.001(9) 0.021(11) 0.027(11) -0.009(9) -0.001(8) 0.003(8) C42D 0.007(10) 0.060(18) 0.032(13) -0.001(12) -0.004(9) 0.002(10) C43D 0.025(12) 0.032(13) 0.044(15) -0.012(11) 0.024(11) 0.010(10) C44D 0.010(11) 0.053(18) 0.049(16) -0.011(13) 0.009(10) -0.009(11) C45D 0.010(11) 0.055(18) 0.062(19) -0.026(15) 0.008(11) -0.015(11) C46D 0.015(11) 0.028(13) 0.056(17) 0.002(12) 0.003(11) -0.005(9) _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 O3W 2.17(4) . ? Yb1 O4W 2.26(3) . ? Yb1 O6W 2.32(4) . ? Yb1 O8W 2.36(2) . ? Yb1 O7W 2.36(5) . ? Yb1 O2W 2.37(3) . ? Yb1 O5W 2.38(4) . ? Yb1 O1W 2.36(5) . ? O1W O20W 1.57(8) . ? O1 C11 1.36(3) . ? C11 C16 1.38(4) . ? C11 C12 1.38(3) . ? C12 C13 1.42(3) . ? C12 C1 1.49(4) . ? C13 C14 1.41(4) . ? C14 C15 1.36(4) . ? C14 S1 1.76(2) . ? C15 C16 1.42(3) . ? C16 C4 1.54(3) . ? S1 O12 1.448(19) . ? S1 O13 1.45(2) . ? S1 O11 1.462(19) . ? C1 C26 1.52(3) . ? O2 C21 1.42(2) . ? C21 C22 1.32(3) . ? C21 C26 1.38(3) . ? C22 C23 1.39(3) . ? C22 C2 1.54(3) . ? C23 C24 1.39(3) . ? C24 C25 1.33(4) . ? C24 S2 1.76(2) . ? C25 C26 1.43(3) . ? S2 O23 1.33(3) . ? S2 O22 1.35(3) . ? S2 O21 1.443(18) . ? C2 C36 1.50(3) . ? O3 C31 1.38(3) . ? C31 C32 1.35(3) . ? C31 C36 1.44(3) . ? C32 C33 1.45(3) . ? C32 C3 1.52(3) . ? C33 C34 1.41(3) . ? C34 C35 1.34(4) . ? C34 S3 1.77(2) . ? C35 C36 1.42(3) . ? S3 O32 1.41(2) . ? S3 O33 1.44(2) . ? S3 O31 1.456(19) . ? C3 C46 1.47(3) . ? O4 C41 1.39(3) . ? C41 C46 1.40(3) . ? C41 C42 1.42(3) . ? C42 C43 1.33(3) . ? C42 C4 1.52(3) . ? C43 C44 1.36(3) . ? C44 C45 1.42(3) . ? C44 S4 1.75(2) . ? C45 C46 1.40(3) . ? S4 O43 1.44(2) . ? S4 O41 1.49(2) . ? S4 O42 1.50(2) . ? P1A C31A 1.76(2) . ? P1A C41A 1.77(2) . ? P1A C11A 1.77(2) . ? P1A C21A 1.79(2) . ? C11A C16A 1.43(3) . ? C11A C12A 1.45(3) . ? C12A C13A 1.39(3) . ? C13A C14A 1.41(4) . ? C14A C15A 1.40(3) . ? C15A C16A 1.32(3) . ? C21A C26A 1.38(3) . ? C21A C22A 1.43(4) . ? C22A C23A 1.44(4) . ? C23A C24A 1.36(4) . ? C24A C25A 1.38(4) . ? C25A C26A 1.37(4) . ? C31A C32A 1.37(4) . ? C31A C36A 1.39(4) . ? C32A C33A 1.40(4) . ? C33A C34A 1.36(5) . ? C34A C35A 1.38(6) . ? C35A C36A 1.40(5) . ? C41A C42A 1.40(4) . ? C41A C46A 1.43(3) . ? C42A C43A 1.41(4) . ? C43A C44A 1.41(5) . ? C44A C45A 1.33(5) . ? C45A C46A 1.40(4) . ? P1B C41B 1.77(2) . ? P1B C31B 1.80(2) . ? P1B C11B 1.81(2) . ? P1B C21B 1.82(2) . ? C11B C12B 1.34(3) . ? C11B C16B 1.41(3) . ? C12B C13B 1.44(4) . ? C13B C14B 1.36(5) . ? C14B C15B 1.43(4) . ? C15B C16B 1.34(4) . ? C21B C22B 1.31(4) . ? C21B C26B 1.41(4) . ? C22B C23B 1.42(4) . ? C23B C24B 1.36(5) . ? C24B C25B 1.33(5) . ? C25B C26B 1.36(4) . ? C31B C36B 1.34(4) . ? C31B C32B 1.35(3) . ? C32B C33B 1.37(3) . ? C33B C34B 1.32(4) . ? C34B C35B 1.37(4) . ? C35B C36B 1.46(3) . ? C41B C46B 1.33(4) . ? C41B C42B 1.43(3) . ? C42B C43B 1.45(4) . ? C43B C44B 1.32(5) . ? C44B C45B 1.43(5) . ? C45B C46B 1.31(4) . ? O5 C51 1.36(3) . ? C51 C56 1.40(3) . ? C51 C52 1.42(3) . ? C52 C53 1.36(3) . ? C52 C5 1.49(3) . ? C53 C54 1.33(4) . ? C54 C55 1.40(4) . ? C54 S5 1.78(3) . ? C55 C56 1.36(3) . ? C56 C8 1.49(3) . ? S5 O52 1.41(2) . ? S5 O51 1.44(2) . ? S5 O53 1.44(2) . ? C5 C66 1.52(4) . ? O6 C61 1.36(2) . ? C61 C62 1.35(3) . ? C61 C66 1.40(4) . ? C62 C63 1.40(3) . ? C62 C6 1.53(4) . ? C63 C64 1.28(4) . ? C64 C65 1.35(4) . ? C64 S6 1.76(2) . ? C65 C66 1.44(3) . ? S6 O63 1.39(2) . ? S6 O61 1.42(3) . ? S6 O62 1.45(2) . ? C6 C76 1.50(4) . ? O7 C71 1.40(3) . ? C71 C72 1.36(3) . ? C71 C76 1.42(3) . ? C72 C73 1.36(3) . ? C72 C7 1.56(3) . ? C73 C74 1.38(4) . ? C74 C75 1.36(4) . ? C74 S7 1.77(3) . ? C75 C76 1.37(4) . ? S7 O72 1.434(17) . ? S7 O73' 1.437(17) . ? S7 O71' 1.437(17) . ? S7 O71 1.440(17) . ? S7 O72' 1.444(17) . ? S7 O73 1.444(17) . ? C7 C86 1.46(3) . ? O8 C81 1.39(3) . ? C81 C82 1.35(3) . ? C81 C86 1.41(3) . ? C82 C83 1.40(4) . ? C82 C8 1.55(4) . ? C83 C84 1.30(4) . ? C84 C85 1.42(4) . ? C84 S8 1.78(3) . ? C85 C86 1.44(3) . ? S8 O83' 1.39(2) . ? S8 O82 1.39(2) . ? S8 O81' 1.40(2) . ? S8 O83 1.41(2) . ? S8 O81 1.41(2) . ? S8 O82' 1.41(2) . ? P1C C41C 1.78(2) . ? P1C C11C 1.79(2) . ? P1C C31C 1.81(2) . ? P1C C21C 1.814(19) . ? C11C C16C 1.39(3) . ? C11C C12C 1.44(3) . ? C12C C13C 1.38(3) . ? C13C C14C 1.36(3) . ? C14C C15C 1.43(3) . ? C15C C16C 1.37(3) . ? C21C C22C 1.34(3) . ? C21C C26C 1.38(3) . ? C22C C23C 1.39(3) . ? C23C C24C 1.35(4) . ? C24C C25C 1.39(4) . ? C25C C26C 1.39(3) . ? C31C C36C 1.37(3) . ? C31C C32C 1.40(3) . ? C32C C33C 1.37(3) . ? C33C C34C 1.41(3) . ? C34C C35C 1.35(3) . ? C35C C36C 1.40(3) . ? C41C C46C 1.36(3) . ? C41C C42C 1.40(3) . ? C42C C43C 1.43(3) . ? C43C C44C 1.33(4) . ? C44C C45C 1.37(3) . ? C45C C46C 1.45(3) . ? P1D C41D 1.758(19) . ? P1D C31D 1.77(2) . ? P1D C11D 1.80(2) . ? P1D C21D 1.83(2) . ? C11D C12D 1.36(3) . ? C11D C16D 1.42(3) . ? C12D C13D 1.42(3) . ? C13D C14D 1.38(4) . ? C14D C15D 1.38(4) . ? C15D C16D 1.36(4) . ? C21D C26D 1.37(4) . ? C21D C22D 1.42(3) . ? C22D C23D 1.40(3) . ? C23D C24D 1.40(4) . ? C24D C25D 1.35(4) . ? C25D C26D 1.41(4) . ? C31D C32D 1.40(3) . ? C31D C36D 1.44(3) . ? C32D C33D 1.40(3) . ? C33D C34D 1.32(4) . ? C34D C35D 1.41(4) . ? C35D C36D 1.36(3) . ? C41D C46D 1.40(3) . ? C41D C42D 1.40(4) . ? C42D C43D 1.42(3) . ? C43D C44D 1.36(4) . ? C44D C45D 1.34(4) . ? C45D C46D 1.36(4) . ? Yb2 O12W 2.25(2) . ? Yb2 O17W 2.25(4) . ? Yb2 O15W 2.32(4) . ? Yb2 O13W 2.34(3) . ? Yb2 O16W 2.35(5) . ? Yb2 O18W 2.41(5) . ? Yb2 O14W 2.41(3) . ? Yb2 O11W 2.55(4) . ? Yb3 O10W 1.37(4) . ? Yb3 O20W 2.50(8) . ? Yb3 O9W 2.619(18) . ? Yb3 O19W 2.87(8) . ? 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 O3W Yb1 O4W 76.0(12) . . ? O3W Yb1 O6W 114(2) . . ? O4W Yb1 O6W 150.3(13) . . ? O3W Yb1 O8W 145.0(14) . . ? O4W Yb1 O8W 76.5(9) . . ? O6W Yb1 O8W 82.0(12) . . ? O3W Yb1 O7W 79(2) . . ? O4W Yb1 O7W 75.9(13) . . ? O6W Yb1 O7W 79(2) . . ? O8W Yb1 O7W 73.6(14) . . ? O3W Yb1 O2W 68.7(17) . . ? O4W Yb1 O2W 132.9(12) . . ? O6W Yb1 O2W 74.8(13) . . ? O8W Yb1 O2W 145.8(14) . . ? O7W Yb1 O2W 124.3(18) . . ? O3W Yb1 O5W 138(2) . . ? O4W Yb1 O5W 114.7(15) . . ? O6W Yb1 O5W 78(2) . . ? O8W Yb1 O5W 74.5(13) . . ? O7W Yb1 O5W 142.6(15) . . ? O2W Yb1 O5W 76.4(17) . . ? O3W Yb1 O1W 73(2) . . ? O4W Yb1 O1W 61.7(15) . . ? O6W Yb1 O1W 147(2) . . ? O8W Yb1 O1W 111.4(11) . . ? O7W Yb1 O1W 133.4(16) . . ? O2W Yb1 O1W 78.6(16) . . ? O5W Yb1 O1W 77.0(16) . . ? O20W O1W Yb1 162(3) . . ? O1 C11 C16 114(2) . . ? O1 C11 C12 122(2) . . ? C16 C11 C12 123(2) . . ? C11 C12 C13 118(2) . . ? C11 C12 C1 124(2) . . ? C13 C12 C1 117(2) . . ? C14 C13 C12 118(2) . . ? C15 C14 C13 122(2) . . ? C15 C14 S1 119(2) . . ? C13 C14 S1 118.7(19) . . ? C14 C15 C16 120(2) . . ? C11 C16 C15 118(2) . . ? C11 C16 C4 119.3(19) . . ? C15 C16 C4 123(2) . . ? O12 S1 O13 111.4(12) . . ? O12 S1 O11 112.9(11) . . ? O13 S1 O11 113.1(13) . . ? O12 S1 C14 107.2(11) . . ? O13 S1 C14 105.3(12) . . ? O11 S1 C14 106.4(12) . . ? C12 C1 C26 114.8(19) . . ? C22 C21 C26 125.6(19) . . ? C22 C21 O2 122.3(18) . . ? C26 C21 O2 112.1(18) . . ? C21 C22 C23 118(2) . . ? C21 C22 C2 122.4(18) . . ? C23 C22 C2 120(2) . . ? C22 C23 C24 120(2) . . ? C25 C24 C23 119(2) . . ? C25 C24 S2 121.9(17) . . ? C23 C24 S2 119.2(16) . . ? C24 C25 C26 123(2) . . ? C21 C26 C25 114(2) . . ? C21 C26 C1 124(2) . . ? C25 C26 C1 122(2) . . ? O23 S2 O22 114(3) . . ? O23 S2 O21 113(2) . . ? O22 S2 O21 110.3(18) . . ? O23 S2 C24 105.9(13) . . ? O22 S2 C24 107.5(12) . . ? O21 S2 C24 105.6(10) . . ? C36 C2 C22 111.3(16) . . ? C32 C31 O3 120.5(18) . . ? C32 C31 C36 123(2) . . ? O3 C31 C36 116(2) . . ? C31 C32 C33 118(2) . . ? C31 C32 C3 123(2) . . ? C33 C32 C3 119(2) . . ? C34 C33 C32 117(2) . . ? C35 C34 C33 124(2) . . ? C35 C34 S3 119.4(18) . . ? C33 C34 S3 116.5(19) . . ? C34 C35 C36 120(2) . . ? C35 C36 C31 117(2) . . ? C35 C36 C2 122.1(19) . . ? C31 C36 C2 120(2) . . ? O32 S3 O33 112.6(15) . . ? O32 S3 O31 115.8(14) . . ? O33 S3 O31 109.9(14) . . ? O32 S3 C34 105.8(13) . . ? O33 S3 C34 103.6(11) . . ? O31 S3 C34 108.1(11) . . ? C46 C3 C32 110.8(18) . . ? O4 C41 C46 115.8(19) . . ? O4 C41 C42 123.1(19) . . ? C46 C41 C42 121(2) . . ? C43 C42 C41 119(2) . . ? C43 C42 C4 121(2) . . ? C41 C42 C4 120(2) . . ? C42 C43 C44 124(2) . . ? C43 C44 C45 117(2) . . ? C43 C44 S4 124.6(19) . . ? C45 C44 S4 118.6(18) . . ? C46 C45 C44 123(2) . . ? C45 C46 C41 116(2) . . ? C45 C46 C3 122(2) . . ? C41 C46 C3 122(2) . . ? O43 S4 O41 113.4(12) . . ? O43 S4 O42 111.3(12) . . ? O41 S4 O42 113.7(11) . . ? O43 S4 C44 107.0(10) . . ? O41 S4 C44 105.3(11) . . ? O42 S4 C44 105.3(11) . . ? C42 C4 C16 111.6(18) . . ? C31A P1A C41A 111.0(11) . . ? C31A P1A C11A 111.8(11) . . ? C41A P1A C11A 108.7(10) . . ? C31A P1A C21A 107.6(11) . . ? C41A P1A C21A 109.8(11) . . ? C11A P1A C21A 107.9(10) . . ? C16A C11A C12A 119(2) . . ? C16A C11A P1A 122.2(15) . . ? C12A C11A P1A 118.7(17) . . ? C13A C12A C11A 117(2) . . ? C12A C13A C14A 122(2) . . ? C15A C14A C13A 119(2) . . ? C16A C15A C14A 122(2) . . ? C15A C16A C11A 121(2) . . ? C26A C21A C22A 120(2) . . ? C26A C21A P1A 120.7(19) . . ? C22A C21A P1A 118.6(18) . . ? C21A C22A C23A 117(3) . . ? C24A C23A C22A 120(3) . . ? C23A C24A C25A 121(3) . . ? C26A C25A C24A 122(3) . . ? C25A C26A C21A 120(2) . . ? C32A C31A C36A 115(2) . . ? C32A C31A P1A 122(2) . . ? C36A C31A P1A 123(2) . . ? C31A C32A C33A 124(3) . . ? C34A C33A C32A 117(3) . . ? C33A C34A C35A 121(3) . . ? C34A C35A C36A 118(3) . . ? C31A C36A C35A 123(3) . . ? C42A C41A C46A 121(2) . . ? C42A C41A P1A 119.4(19) . . ? C46A C41A P1A 119.5(17) . . ? C41A C42A C43A 119(3) . . ? C42A C43A C44A 120(3) . . ? C45A C44A C43A 120(3) . . ? C44A C45A C46A 123(3) . . ? C45A C46A C41A 117(3) . . ? C41B P1B C31B 109.2(11) . . ? C41B P1B C11B 110.3(11) . . ? C31B P1B C11B 111.0(10) . . ? C41B P1B C21B 109.0(10) . . ? C31B P1B C21B 110.4(10) . . ? C11B P1B C21B 106.8(11) . . ? C12B C11B C16B 121(2) . . ? C12B C11B P1B 118.4(18) . . ? C16B C11B P1B 120.5(19) . . ? C11B C12B C13B 120(3) . . ? C14B C13B C12B 119(3) . . ? C13B C14B C15B 120(3) . . ? C16B C15B C14B 120(3) . . ? C15B C16B C11B 120(3) . . ? C22B C21B C26B 121(2) . . ? C22B C21B P1B 120.9(19) . . ? C26B C21B P1B 118(2) . . ? C21B C22B C23B 120(3) . . ? C24B C23B C22B 118(3) . . ? C25B C24B C23B 122(3) . . ? C24B C25B C26B 122(3) . . ? C25B C26B C21B 118(3) . . ? C36B C31B C32B 120(2) . . ? C36B C31B P1B 118.6(17) . . ? C32B C31B P1B 120.9(18) . . ? C31B C32B C33B 120(2) . . ? C34B C33B C32B 121(2) . . ? C33B C34B C35B 121(2) . . ? C34B C35B C36B 117(3) . . ? C31B C36B C35B 119(2) . . ? C46B C41B C42B 119(2) . . ? C46B C41B P1B 123.3(18) . . ? C42B C41B P1B 117.7(17) . . ? C41B C42B C43B 117(2) . . ? C44B C43B C42B 122(2) . . ? C43B C44B C45B 118(3) . . ? C46B C45B C44B 121(3) . . ? C45B C46B C41B 124(3) . . ? O5 C51 C56 117.1(18) . . ? O5 C51 C52 122(2) . . ? C56 C51 C52 121(2) . . ? C53 C52 C51 117(2) . . ? C53 C52 C5 123(2) . . ? C51 C52 C5 120(2) . . ? C54 C53 C52 123(2) . . ? C53 C54 C55 120(3) . . ? C53 C54 S5 121(2) . . ? C55 C54 S5 119(2) . . ? C56 C55 C54 121(2) . . ? C55 C56 C51 118(2) . . ? C55 C56 C8 123(2) . . ? C51 C56 C8 119(2) . . ? O52 S5 O51 110.5(16) . . ? O52 S5 O53 110.6(15) . . ? O51 S5 O53 111.5(15) . . ? O52 S5 C54 108.1(12) . . ? O51 S5 C54 108.0(12) . . ? O53 S5 C54 107.9(14) . . ? C52 C5 C66 114(2) . . ? C62 C61 O6 123(2) . . ? C62 C61 C66 121(2) . . ? O6 C61 C66 115.6(19) . . ? C61 C62 C63 118(3) . . ? C61 C62 C6 120(2) . . ? C63 C62 C6 123(2) . . ? C64 C63 C62 125(3) . . ? C63 C64 C65 118(2) . . ? C63 C64 S6 125(2) . . ? C65 C64 S6 116.6(18) . . ? C64 C65 C66 122(3) . . ? C61 C66 C65 115(2) . . ? C61 C66 C5 124(2) . . ? C65 C66 C5 120(2) . . ? O63 S6 O61 108.2(19) . . ? O63 S6 O62 116.4(17) . . ? O61 S6 O62 112.0(15) . . ? O63 S6 C64 108.4(12) . . ? O61 S6 C64 105.7(13) . . ? O62 S6 C64 105.6(11) . . ? C76 C6 C62 118(2) . . ? C72 C71 O7 119.0(19) . . ? C72 C71 C76 121(2) . . ? O7 C71 C76 120(2) . . ? C71 C72 C73 122(2) . . ? C71 C72 C7 121.0(19) . . ? C73 C72 C7 117(2) . . ? C72 C73 C74 119(3) . . ? C75 C74 C73 119(3) . . ? C75 C74 S7 122.3(18) . . ? C73 C74 S7 119.0(19) . . ? C74 C75 C76 125(2) . . ? C75 C76 C71 115(2) . . ? C75 C76 C6 125(2) . . ? C71 C76 C6 120(2) . . ? O72 S7 O73' 86.2(14) . . ? O72 S7 O71' 135.5(14) . . ? O73' S7 O71' 113.4(8) . . ? O72 S7 O71 113.5(8) . . ? O73' S7 O71 136.0(14) . . ? O71' S7 O71 26.9(14) . . ? O72 S7 O72' 28.1(13) . . ? O73' S7 O72' 112.9(8) . . ? O71' S7 O72' 112.6(8) . . ? O71 S7 O72' 87.4(14) . . ? O72 S7 O73 112.9(8) . . ? O73' S7 O73 28.2(13) . . ? O71' S7 O73 87.1(14) . . ? O71 S7 O73 112.7(8) . . ? O72' S7 O73 136.8(14) . . ? O72 S7 C74 106.0(8) . . ? O73' S7 C74 105.9(8) . . ? O71' S7 C74 106.0(8) . . ? O71 S7 C74 105.5(8) . . ? O72' S7 C74 105.2(8) . . ? O73 S7 C74 105.4(8) . . ? C86 C7 C72 110.6(17) . . ? C82 C81 O8 120(2) . . ? C82 C81 C86 124(2) . . ? O8 C81 C86 115.3(19) . . ? C81 C82 C83 119(3) . . ? C81 C82 C8 123(2) . . ? C83 C82 C8 117(2) . . ? C84 C83 C82 120(3) . . ? C83 C84 C85 121(2) . . ? C83 C84 S8 119(2) . . ? C85 C84 S8 119.1(19) . . ? C84 C85 C86 121(2) . . ? C81 C86 C85 114(2) . . ? C81 C86 C7 126(2) . . ? C85 C86 C7 120(2) . . ? O83' S8 O82 146.8(18) . . ? O83' S8 O81' 114.2(9) . . ? O82 S8 O81' 53.5(16) . . ? O83' S8 O83 59.1(16) . . ? O82 S8 O83 113.7(9) . . ? O81' S8 O83 149.5(18) . . ? O83' S8 O81 54.1(16) . . ? O82 S8 O81 113.7(9) . . ? O81' S8 O81 62.7(16) . . ? O83 S8 O81 111.8(9) . . ? O83' S8 O82' 113.4(9) . . ? O82 S8 O82' 59.7(16) . . ? O81' S8 O82' 111.7(9) . . ? O83 S8 O82' 56.6(16) . . ? O81 S8 O82' 150.0(18) . . ? O83' S8 C84 106.6(10) . . ? O82 S8 C84 106.5(10) . . ? O81' S8 C84 105.2(10) . . ? O83 S8 C84 105.1(10) . . ? O81 S8 C84 105.1(9) . . ? O82' S8 C84 104.7(9) . . ? C56 C8 C82 112.8(18) . . ? C41C P1C C11C 109.8(10) . . ? C41C P1C C31C 109.0(9) . . ? C11C P1C C31C 108.2(10) . . ? C41C P1C C21C 109.8(9) . . ? C11C P1C C21C 111.5(9) . . ? C31C P1C C21C 108.4(9) . . ? C16C C11C C12C 118.0(19) . . ? C16C C11C P1C 122.8(16) . . ? C12C C11C P1C 119.2(16) . . ? C13C C12C C11C 119(2) . . ? C14C C13C C12C 122(2) . . ? C13C C14C C15C 120(2) . . ? C16C C15C C14C 119(2) . . ? C15C C16C C11C 123(2) . . ? C22C C21C C26C 119.8(19) . . ? C22C C21C P1C 121.8(16) . . ? C26C C21C P1C 118.5(15) . . ? C21C C22C C23C 122(2) . . ? C24C C23C C22C 119(2) . . ? C23C C24C C25C 122(2) . . ? C24C C25C C26C 118(2) . . ? C21C C26C C25C 120(2) . . ? C36C C31C C32C 120(2) . . ? C36C C31C P1C 119.4(16) . . ? C32C C31C P1C 120.1(17) . . ? C33C C32C C31C 118(2) . . ? C32C C33C C34C 121(2) . . ? C35C C34C C33C 119(2) . . ? C34C C35C C36C 121(2) . . ? C31C C36C C35C 120(2) . . ? C46C C41C C42C 121(2) . . ? C46C C41C P1C 119.9(16) . . ? C42C C41C P1C 118.7(16) . . ? C41C C42C C43C 119(2) . . ? C44C C43C C42C 118(2) . . ? C43C C44C C45C 126(2) . . ? C44C C45C C46C 116(2) . . ? C41C C46C C45C 120(2) . . ? C41D P1D C31D 112.2(10) . . ? C41D P1D C11D 108.7(10) . . ? C31D P1D C11D 110.3(10) . . ? C41D P1D C21D 108.2(10) . . ? C31D P1D C21D 107.7(11) . . ? C11D P1D C21D 109.5(10) . . ? C12D C11D C16D 119(2) . . ? C12D C11D P1D 119.1(18) . . ? C16D C11D P1D 121.7(17) . . ? C11D C12D C13D 121(2) . . ? C14D C13D C12D 119(2) . . ? C13D C14D C15D 120(2) . . ? C16D C15D C14D 121(2) . . ? C15D C16D C11D 120(2) . . ? C26D C21D C22D 125(2) . . ? C26D C21D P1D 118.9(18) . . ? C22D C21D P1D 116.5(18) . . ? C23D C22D C21D 116(2) . . ? C24D C23D C22D 120(2) . . ? C25D C24D C23D 121(2) . . ? C24D C25D C26D 122(3) . . ? C21D C26D C25D 116(2) . . ? C32D C31D C36D 119.7(19) . . ? C32D C31D P1D 121.2(16) . . ? C36D C31D P1D 119.1(16) . . ? C31D C32D C33D 118(2) . . ? C34D C33D C32D 123(2) . . ? C33D C34D C35D 120(2) . . ? C36D C35D C34D 120(2) . . ? C35D C36D C31D 119(2) . . ? C46D C41D C42D 118.2(19) . . ? C46D C41D P1D 122.2(17) . . ? C42D C41D P1D 119.5(16) . . ? C41D C42D C43D 119(2) . . ? C44D C43D C42D 119(2) . . ? C45D C44D C43D 122(2) . . ? C44D C45D C46D 121(2) . . ? C45D C46D C41D 121(2) . . ? O12W Yb2 O17W 98.3(12) . . ? O12W Yb2 O15W 171.0(11) . . ? O17W Yb2 O15W 72.8(15) . . ? O12W Yb2 O13W 49.1(9) . . ? O17W Yb2 O13W 143.8(14) . . ? O15W Yb2 O13W 139.9(13) . . ? O12W Yb2 O16W 64.5(13) . . ? O17W Yb2 O16W 74.7(17) . . ? O15W Yb2 O16W 113.6(16) . . ? O13W Yb2 O16W 76.3(15) . . ? O12W Yb2 O18W 118.5(13) . . ? O17W Yb2 O18W 112.5(16) . . ? O15W Yb2 O18W 67.8(16) . . ? O13W Yb2 O18W 79.1(15) . . ? O16W Yb2 O18W 74.0(17) . . ? O12W Yb2 O14W 113.3(8) . . ? O17W Yb2 O14W 139.8(13) . . ? O15W Yb2 O14W 74.0(12) . . ? O13W Yb2 O14W 75.6(10) . . ? O16W Yb2 O14W 140.7(14) . . ? O18W Yb2 O14W 74.2(14) . . ? O12W Yb2 O11W 93.5(11) . . ? O17W Yb2 O11W 83.0(15) . . ? O15W Yb2 O11W 83.8(14) . . ? O13W Yb2 O11W 110.5(13) . . ? O16W Yb2 O11W 145.2(16) . . ? O18W Yb2 O11W 140.2(15) . . ? O14W Yb2 O11W 71.5(12) . . ? O10W Yb3 O20W 75(3) . . ? O10W Yb3 O9W 135.7(19) . . ? O20W Yb3 O9W 67.5(18) . . ? O10W Yb3 O19W 111(2) . . ? O20W Yb3 O19W 163(2) . . ? O9W Yb3 O19W 111.8(15) . . ? O1W O20W Yb3 109(4) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O3W Yb1 O1W O20W -123(9) . . . . ? O4W Yb1 O1W O20W -40(9) . . . . ? O6W Yb1 O1W O20W 129(9) . . . . ? O8W Yb1 O1W O20W 20(10) . . . . ? O7W Yb1 O1W O20W -67(9) . . . . ? O2W Yb1 O1W O20W 166(9) . . . . ? O5W Yb1 O1W O20W 87(9) . . . . ? O1 C11 C12 C13 179.5(19) . . . . ? C16 C11 C12 C13 -1(3) . . . . ? O1 C11 C12 C1 2(3) . . . . ? C16 C11 C12 C1 -179(2) . . . . ? C11 C12 C13 C14 4(3) . . . . ? C1 C12 C13 C14 -178(2) . . . . ? C12 C13 C14 C15 -5(4) . . . . ? C12 C13 C14 S1 178.5(17) . . . . ? C13 C14 C15 C16 2(4) . . . . ? S1 C14 C15 C16 178.7(18) . . . . ? O1 C11 C16 C15 177.7(19) . . . . ? C12 C11 C16 C15 -2(3) . . . . ? O1 C11 C16 C4 -7(3) . . . . ? C12 C11 C16 C4 174(2) . . . . ? C14 C15 C16 C11 1(3) . . . . ? C14 C15 C16 C4 -174(2) . . . . ? C15 C14 S1 O12 -78(2) . . . . ? C13 C14 S1 O12 99(2) . . . . ? C15 C14 S1 O13 163(2) . . . . ? C13 C14 S1 O13 -19(2) . . . . ? C15 C14 S1 O11 43(2) . . . . ? C13 C14 S1 O11 -140(2) . . . . ? C11 C12 C1 C26 81(3) . . . . ? C13 C12 C1 C26 -96(2) . . . . ? C26 C21 C22 C23 1(3) . . . . ? O2 C21 C22 C23 -179.3(18) . . . . ? C26 C21 C22 C2 180(2) . . . . ? O2 C21 C22 C2 -1(3) . . . . ? C21 C22 C23 C24 -2(3) . . . . ? C2 C22 C23 C24 179.7(19) . . . . ? C22 C23 C24 C25 2(3) . . . . ? C22 C23 C24 S2 178.4(16) . . . . ? C23 C24 C25 C26 -1(3) . . . . ? S2 C24 C25 C26 -177.8(17) . . . . ? C22 C21 C26 C25 0(3) . . . . ? O2 C21 C26 C25 179.7(18) . . . . ? C22 C21 C26 C1 179(2) . . . . ? O2 C21 C26 C1 -1(3) . . . . ? C24 C25 C26 C21 1(3) . . . . ? C24 C25 C26 C1 -179(2) . . . . ? C12 C1 C26 C21 -90(3) . . . . ? C12 C1 C26 C25 89(3) . . . . ? C25 C24 S2 O23 4(3) . . . . ? C23 C24 S2 O23 -172(3) . . . . ? C25 C24 S2 O22 -119(3) . . . . ? C23 C24 S2 O22 65(2) . . . . ? C25 C24 S2 O21 124(2) . . . . ? C23 C24 S2 O21 -53(2) . . . . ? C21 C22 C2 C36 97(2) . . . . ? C23 C22 C2 C36 -85(2) . . . . ? O3 C31 C32 C33 -177.0(18) . . . . ? C36 C31 C32 C33 3(3) . . . . ? O3 C31 C32 C3 4(3) . . . . ? C36 C31 C32 C3 -175.9(19) . . . . ? C31 C32 C33 C34 -3(3) . . . . ? C3 C32 C33 C34 176(2) . . . . ? C32 C33 C34 C35 4(3) . . . . ? C32 C33 C34 S3 -176.8(16) . . . . ? C33 C34 C35 C36 -4(3) . . . . ? S3 C34 C35 C36 176.7(16) . . . . ? C34 C35 C36 C31 3(3) . . . . ? C34 C35 C36 C2 -172.4(19) . . . . ? C32 C31 C36 C35 -3(3) . . . . ? O3 C31 C36 C35 177.0(17) . . . . ? C32 C31 C36 C2 172.7(19) . . . . ? O3 C31 C36 C2 -7(3) . . . . ? C22 C2 C36 C35 91(2) . . . . ? C22 C2 C36 C31 -84(2) . . . . ? C35 C34 S3 O32 22(2) . . . . ? C33 C34 S3 O32 -158(2) . . . . ? C35 C34 S3 O33 -97(2) . . . . ? C33 C34 S3 O33 83(2) . . . . ? C35 C34 S3 O31 146.3(19) . . . . ? C33 C34 S3 O31 -33(2) . . . . ? C31 C32 C3 C46 83(3) . . . . ? C33 C32 C3 C46 -96(2) . . . . ? O4 C41 C42 C43 179.4(19) . . . . ? C46 C41 C42 C43 3(3) . . . . ? O4 C41 C42 C4 3(3) . . . . ? C46 C41 C42 C4 -173.7(19) . . . . ? C41 C42 C43 C44 -4(3) . . . . ? C4 C42 C43 C44 173(2) . . . . ? C42 C43 C44 C45 4(3) . . . . ? C42 C43 C44 S4 -174.0(18) . . . . ? C43 C44 C45 C46 -3(3) . . . . ? S4 C44 C45 C46 175.2(17) . . . . ? C44 C45 C46 C41 2(3) . . . . ? C44 C45 C46 C3 180(2) . . . . ? O4 C41 C46 C45 -178.6(18) . . . . ? C42 C41 C46 C45 -2(3) . . . . ? O4 C41 C46 C3 4(3) . . . . ? C42 C41 C46 C3 -180(2) . . . . ? C32 C3 C46 C45 82(3) . . . . ? C32 C3 C46 C41 -101(2) . . . . ? C43 C44 S4 O43 118(2) . . . . ? C45 C44 S4 O43 -60.3(19) . . . . ? C43 C44 S4 O41 -3(2) . . . . ? C45 C44 S4 O41 178.8(17) . . . . ? C43 C44 S4 O42 -124(2) . . . . ? C45 C44 S4 O42 58.3(19) . . . . ? C43 C42 C4 C16 -76(3) . . . . ? C41 C42 C4 C16 101(2) . . . . ? C11 C16 C4 C42 -81(3) . . . . ? C15 C16 C4 C42 94(3) . . . . ? C31A P1A C11A C16A -109(2) . . . . ? C41A P1A C11A C16A 128(2) . . . . ? C21A P1A C11A C16A 9(2) . . . . ? C31A P1A C11A C12A 70(2) . . . . ? C41A P1A C11A C12A -53(2) . . . . ? C21A P1A C11A C12A -171.8(18) . . . . ? C16A C11A C12A C13A 0(3) . . . . ? P1A C11A C12A C13A -179.6(17) . . . . ? C11A C12A C13A C14A 0(3) . . . . ? C12A C13A C14A C15A 0(3) . . . . ? C13A C14A C15A C16A 0(4) . . . . ? C14A C15A C16A C11A 0(4) . . . . ? C12A C11A C16A C15A 1(4) . . . . ? P1A C11A C16A C15A 179.8(19) . . . . ? C31A P1A C21A C26A 39(2) . . . . ? C41A P1A C21A C26A 159.9(19) . . . . ? C11A P1A C21A C26A -82(2) . . . . ? C31A P1A C21A C22A -150(2) . . . . ? C41A P1A C21A C22A -29(3) . . . . ? C11A P1A C21A C22A 89(3) . . . . ? C26A C21A C22A C23A -2(5) . . . . ? P1A C21A C22A C23A -174(3) . . . . ? C21A C22A C23A C24A -3(6) . . . . ? C22A C23A C24A C25A 6(6) . . . . ? C23A C24A C25A C26A -3(5) . . . . ? C24A C25A C26A C21A -3(4) . . . . ? C22A C21A C26A C25A 5(4) . . . . ? P1A C21A C26A C25A 176(2) . . . . ? C41A P1A C31A C32A -81(2) . . . . ? C11A P1A C31A C32A 157(2) . . . . ? C21A P1A C31A C32A 39(2) . . . . ? C41A P1A C31A C36A 96(3) . . . . ? C11A P1A C31A C36A -26(3) . . . . ? C21A P1A C31A C36A -144(3) . . . . ? C36A C31A C32A C33A 0(5) . . . . ? P1A C31A C32A C33A 177(3) . . . . ? C31A C32A C33A C34A -8(5) . . . . ? C32A C33A C34A C35A 13(6) . . . . ? C33A C34A C35A C36A -9(6) . . . . ? C32A C31A C36A C35A 5(5) . . . . ? P1A C31A C36A C35A -172(3) . . . . ? C34A C35A C36A C31A -1(6) . . . . ? C31A P1A C41A C42A 31(3) . . . . ? C11A P1A C41A C42A 154(2) . . . . ? C21A P1A C41A C42A -88(2) . . . . ? C31A P1A C41A C46A -152(2) . . . . ? C11A P1A C41A C46A -28(2) . . . . ? C21A P1A C41A C46A 90(2) . . . . ? C46A C41A C42A C43A 4(4) . . . . ? P1A C41A C42A C43A -179(3) . . . . ? C41A C42A C43A C44A -7(5) . . . . ? C42A C43A C44A C45A 7(5) . . . . ? C43A C44A C45A C46A -3(5) . . . . ? C44A C45A C46A C41A 0(4) . . . . ? C42A C41A C46A C45A 0(4) . . . . ? P1A C41A C46A C45A -178(2) . . . . ? C41B P1B C11B C12B 157(2) . . . . ? C31B P1B C11B C12B 36(2) . . . . ? C21B P1B C11B C12B -84(2) . . . . ? C41B P1B C11B C16B -26(2) . . . . ? C31B P1B C11B C16B -147.1(19) . . . . ? C21B P1B C11B C16B 92(2) . . . . ? C16B C11B C12B C13B 0(4) . . . . ? P1B C11B C12B C13B 176(2) . . . . ? C11B C12B C13B C14B 1(5) . . . . ? C12B C13B C14B C15B -3(5) . . . . ? C13B C14B C15B C16B 5(4) . . . . ? C14B C15B C16B C11B -4(4) . . . . ? C12B C11B C16B C15B 2(4) . . . . ? P1B C11B C16B C15B -175(2) . . . . ? C41B P1B C21B C22B 91(2) . . . . ? C31B P1B C21B C22B -149(2) . . . . ? C11B P1B C21B C22B -28(2) . . . . ? C41B P1B C21B C26B -90(2) . . . . ? C31B P1B C21B C26B 30(2) . . . . ? C11B P1B C21B C26B 151.3(19) . . . . ? C26B C21B C22B C23B 5(4) . . . . ? P1B C21B C22B C23B -176(3) . . . . ? C21B C22B C23B C24B -6(5) . . . . ? C22B C23B C24B C25B 4(6) . . . . ? C23B C24B C25B C26B 0(5) . . . . ? C24B C25B C26B C21B -2(4) . . . . ? C22B C21B C26B C25B -1(4) . . . . ? P1B C21B C26B C25B 180(2) . . . . ? C41B P1B C31B C36B -16(2) . . . . ? C11B P1B C31B C36B 105(2) . . . . ? C21B P1B C31B C36B -136(2) . . . . ? C41B P1B C31B C32B 166.7(18) . . . . ? C11B P1B C31B C32B -71(2) . . . . ? C21B P1B C31B C32B 47(2) . . . . ? C36B C31B C32B C33B 4(4) . . . . ? P1B C31B C32B C33B -179.2(19) . . . . ? C31B C32B C33B C34B -8(4) . . . . ? C32B C33B C34B C35B 8(4) . . . . ? C33B C34B C35B C36B -4(4) . . . . ? C32B C31B C36B C35B 0(4) . . . . ? P1B C31B C36B C35B -177(2) . . . . ? C34B C35B C36B C31B 0(4) . . . . ? C31B P1B C41B C46B -95(2) . . . . ? C11B P1B C41B C46B 143(2) . . . . ? C21B P1B C41B C46B 26(3) . . . . ? C31B P1B C41B C42B 80(2) . . . . ? C11B P1B C41B C42B -42(2) . . . . ? C21B P1B C41B C42B -159.0(19) . . . . ? C46B C41B C42B C43B 4(4) . . . . ? P1B C41B C42B C43B -171.9(18) . . . . ? C41B C42B C43B C44B -3(4) . . . . ? C42B C43B C44B C45B -2(5) . . . . ? C43B C44B C45B C46B 5(5) . . . . ? C44B C45B C46B C41B -4(6) . . . . ? C42B C41B C46B C45B 0(5) . . . . ? P1B C41B C46B C45B 175(3) . . . . ? O5 C51 C52 C53 177(2) . . . . ? C56 C51 C52 C53 -1(3) . . . . ? O5 C51 C52 C5 0(3) . . . . ? C56 C51 C52 C5 -179(2) . . . . ? C51 C52 C53 C54 2(3) . . . . ? C5 C52 C53 C54 179(2) . . . . ? C52 C53 C54 C55 -1(4) . . . . ? C52 C53 C54 S5 -175.1(18) . . . . ? C53 C54 C55 C56 0(4) . . . . ? S5 C54 C55 C56 173.9(18) . . . . ? C54 C55 C56 C51 1(3) . . . . ? C54 C55 C56 C8 -178(2) . . . . ? O5 C51 C56 C55 -179(2) . . . . ? C52 C51 C56 C55 0(3) . . . . ? O5 C51 C56 C8 0(3) . . . . ? C52 C51 C56 C8 178(2) . . . . ? C53 C54 S5 O52 91(2) . . . . ? C55 C54 S5 O52 -82(2) . . . . ? C53 C54 S5 O51 -149(2) . . . . ? C55 C54 S5 O51 37(2) . . . . ? C53 C54 S5 O53 -28(2) . . . . ? C55 C54 S5 O53 158(2) . . . . ? C53 C52 C5 C66 -95(3) . . . . ? C51 C52 C5 C66 82(3) . . . . ? O6 C61 C62 C63 -178.0(19) . . . . ? C66 C61 C62 C63 2(3) . . . . ? O6 C61 C62 C6 1(3) . . . . ? C66 C61 C62 C6 -179(2) . . . . ? C61 C62 C63 C64 -1(3) . . . . ? C6 C62 C63 C64 180(2) . . . . ? C62 C63 C64 C65 -1(3) . . . . ? C62 C63 C64 S6 178.9(18) . . . . ? C63 C64 C65 C66 3(3) . . . . ? S6 C64 C65 C66 -176.9(17) . . . . ? C62 C61 C66 C65 0(3) . . . . ? O6 C61 C66 C65 179.9(18) . . . . ? C62 C61 C66 C5 176(2) . . . . ? O6 C61 C66 C5 -4(3) . . . . ? C64 C65 C66 C61 -3(3) . . . . ? C64 C65 C66 C5 -179(2) . . . . ? C52 C5 C66 C61 -89(3) . . . . ? C52 C5 C66 C65 86(3) . . . . ? C63 C64 S6 O63 107(3) . . . . ? C65 C64 S6 O63 -73(2) . . . . ? C63 C64 S6 O61 -8(2) . . . . ? C65 C64 S6 O61 171.4(19) . . . . ? C63 C64 S6 O62 -127(2) . . . . ? C65 C64 S6 O62 53(2) . . . . ? C61 C62 C6 C76 91(3) . . . . ? C63 C62 C6 C76 -90(3) . . . . ? O7 C71 C72 C73 -179(2) . . . . ? C76 C71 C72 C73 2(3) . . . . ? O7 C71 C72 C7 6(3) . . . . ? C76 C71 C72 C7 -173(2) . . . . ? C71 C72 C73 C74 -1(3) . . . . ? C7 C72 C73 C74 174(2) . . . . ? C72 C73 C74 C75 3(3) . . . . ? C72 C73 C74 S7 178.8(17) . . . . ? C73 C74 C75 C76 -6(3) . . . . ? S7 C74 C75 C76 178.5(18) . . . . ? C74 C75 C76 C71 6(3) . . . . ? C74 C75 C76 C6 -177(2) . . . . ? C72 C71 C76 C75 -4(3) . . . . ? O7 C71 C76 C75 176.4(19) . . . . ? C72 C71 C76 C6 179(2) . . . . ? O7 C71 C76 C6 -1(3) . . . . ? C62 C6 C76 C75 100(3) . . . . ? C62 C6 C76 C71 -83(3) . . . . ? C75 C74 S7 O72 -35(2) . . . . ? C73 C74 S7 O72 149(2) . . . . ? C75 C74 S7 O73' -126(2) . . . . ? C73 C74 S7 O73' 58(2) . . . . ? C75 C74 S7 O71' 113(2) . . . . ? C73 C74 S7 O71' -62(2) . . . . ? C75 C74 S7 O71 85(2) . . . . ? C73 C74 S7 O71 -90(2) . . . . ? C75 C74 S7 O72' -6(2) . . . . ? C73 C74 S7 O72' 178(2) . . . . ? C75 C74 S7 O73 -155(2) . . . . ? C73 C74 S7 O73 29(2) . . . . ? C71 C72 C7 C86 77(3) . . . . ? C73 C72 C7 C86 -98(2) . . . . ? O8 C81 C82 C83 -179.6(19) . . . . ? C86 C81 C82 C83 -4(3) . . . . ? O8 C81 C82 C8 9(3) . . . . ? C86 C81 C82 C8 -175.3(19) . . . . ? C81 C82 C83 C84 7(4) . . . . ? C8 C82 C83 C84 179(2) . . . . ? C82 C83 C84 C85 -7(4) . . . . ? C82 C83 C84 S8 179.2(17) . . . . ? C83 C84 C85 C86 5(4) . . . . ? S8 C84 C85 C86 178.6(17) . . . . ? C82 C81 C86 C85 2(3) . . . . ? O8 C81 C86 C85 177.5(19) . . . . ? C82 C81 C86 C7 176(2) . . . . ? O8 C81 C86 C7 -9(3) . . . . ? C84 C85 C86 C81 -2(3) . . . . ? C84 C85 C86 C7 -176(2) . . . . ? C72 C7 C86 C81 -100(2) . . . . ? C72 C7 C86 C85 74(3) . . . . ? C83 C84 S8 O83' -65(2) . . . . ? C85 C84 S8 O83' 122(2) . . . . ? C83 C84 S8 O82 118(2) . . . . ? C85 C84 S8 O82 -56(2) . . . . ? C83 C84 S8 O81' 174(2) . . . . ? C85 C84 S8 O81' 0(2) . . . . ? C83 C84 S8 O83 -3(2) . . . . ? C85 C84 S8 O83 -177(2) . . . . ? C83 C84 S8 O81 -121(2) . . . . ? C85 C84 S8 O81 65(2) . . . . ? C83 C84 S8 O82' 56(2) . . . . ? C85 C84 S8 O82' -118(2) . . . . ? C55 C56 C8 C82 99(2) . . . . ? C51 C56 C8 C82 -80(3) . . . . ? C81 C82 C8 C56 101(3) . . . . ? C83 C82 C8 C56 -71(3) . . . . ? C41C P1C C11C C16C -8(2) . . . . ? C31C P1C C11C C16C 111.4(19) . . . . ? C21C P1C C11C C16C -129.4(18) . . . . ? C41C P1C C11C C12C 171.6(16) . . . . ? C31C P1C C11C C12C -69.5(18) . . . . ? C21C P1C C11C C12C 49.7(19) . . . . ? C16C C11C C12C C13C 1(3) . . . . ? P1C C11C C12C C13C -178.4(16) . . . . ? C11C C12C C13C C14C -1(3) . . . . ? C12C C13C C14C C15C 0(4) . . . . ? C13C C14C C15C C16C 2(4) . . . . ? C14C C15C C16C C11C -2(4) . . . . ? C12C C11C C16C C15C 1(3) . . . . ? P1C C11C C16C C15C -179.8(19) . . . . ? C41C P1C C21C C22C -26(2) . . . . ? C11C P1C C21C C22C 95.7(18) . . . . ? C31C P1C C21C C22C -145.2(17) . . . . ? C41C P1C C21C C26C 154.9(16) . . . . ? C11C P1C C21C C26C -83.2(18) . . . . ? C31C P1C C21C C26C 35.8(18) . . . . ? C26C C21C C22C C23C -2(3) . . . . ? P1C C21C C22C C23C 179.2(17) . . . . ? C21C C22C C23C C24C 1(3) . . . . ? C22C C23C C24C C25C 0(4) . . . . ? C23C C24C C25C C26C -1(4) . . . . ? C22C C21C C26C C25C 1(3) . . . . ? P1C C21C C26C C25C -179.6(17) . . . . ? C24C C25C C26C C21C 0(3) . . . . ? C41C P1C C31C C36C 92.5(18) . . . . ? C11C P1C C31C C36C -26.9(19) . . . . ? C21C P1C C31C C36C -148.0(17) . . . . ? C41C P1C C31C C32C -88.7(18) . . . . ? C11C P1C C31C C32C 151.9(17) . . . . ? C21C P1C C31C C32C 30.8(19) . . . . ? C36C C31C C32C C33C -3(3) . . . . ? P1C C31C C32C C33C 177.8(17) . . . . ? C31C C32C C33C C34C 5(3) . . . . ? C32C C33C C34C C35C -5(3) . . . . ? C33C C34C C35C C36C 3(3) . . . . ? C32C C31C C36C C35C 1(3) . . . . ? P1C C31C C36C C35C -179.8(17) . . . . ? C34C C35C C36C C31C -1(3) . . . . ? C11C P1C C41C C46C -51(2) . . . . ? C31C P1C C41C C46C -169(2) . . . . ? C21C P1C C41C C46C 72(2) . . . . ? C11C P1C C41C C42C 127.8(17) . . . . ? C31C P1C C41C C42C 9(2) . . . . ? C21C P1C C41C C42C -109.2(18) . . . . ? C46C C41C C42C C43C -2(3) . . . . ? P1C C41C C42C C43C 179.7(18) . . . . ? C41C C42C C43C C44C 3(3) . . . . ? C42C C43C C44C C45C -2(4) . . . . ? C43C C44C C45C C46C 0(4) . . . . ? C42C C41C C46C C45C 0(4) . . . . ? P1C C41C C46C C45C 178(2) . . . . ? C44C C45C C46C C41C 1(4) . . . . ? C41D P1D C11D C12D -173.2(17) . . . . ? C31D P1D C11D C12D -50(2) . . . . ? C21D P1D C11D C12D 68.7(19) . . . . ? C41D P1D C11D C16D 11(2) . . . . ? C31D P1D C11D C16D 134.5(19) . . . . ? C21D P1D C11D C16D -107(2) . . . . ? C16D C11D C12D C13D -4(3) . . . . ? P1D C11D C12D C13D -179.6(17) . . . . ? C11D C12D C13D C14D 0(3) . . . . ? C12D C13D C14D C15D 3(3) . . . . ? C13D C14D C15D C16D -2(4) . . . . ? C14D C15D C16D C11D -1(4) . . . . ? C12D C11D C16D C15D 4(3) . . . . ? P1D C11D C16D C15D 180.0(19) . . . . ? C41D P1D C21D C26D 85(2) . . . . ? C31D P1D C21D C26D -36(2) . . . . ? C11D P1D C21D C26D -156.2(18) . . . . ? C41D P1D C21D C22D -91.6(18) . . . . ? C31D P1D C21D C22D 146.9(17) . . . . ? C11D P1D C21D C22D 27(2) . . . . ? C26D C21D C22D C23D 0(3) . . . . ? P1D C21D C22D C23D 176.5(17) . . . . ? C21D C22D C23D C24D 4(3) . . . . ? C22D C23D C24D C25D -3(3) . . . . ? C23D C24D C25D C26D -2(3) . . . . ? C22D C21D C26D C25D -4(3) . . . . ? P1D C21D C26D C25D 178.9(17) . . . . ? C24D C25D C26D C21D 6(3) . . . . ? C41D P1D C31D C32D -154.4(18) . . . . ? C11D P1D C31D C32D 84(2) . . . . ? C21D P1D C31D C32D -35(2) . . . . ? C41D P1D C31D C36D 26(2) . . . . ? C11D P1D C31D C36D -95.4(18) . . . . ? C21D P1D C31D C36D 145.0(17) . . . . ? C36D C31D C32D C33D -1(3) . . . . ? P1D C31D C32D C33D 179.4(17) . . . . ? C31D C32D C33D C34D 1(4) . . . . ? C32D C33D C34D C35D 1(4) . . . . ? C33D C34D C35D C36D -4(4) . . . . ? C34D C35D C36D C31D 4(3) . . . . ? C32D C31D C36D C35D -1(3) . . . . ? P1D C31D C36D C35D 178.2(18) . . . . ? C31D P1D C41D C46D 105(2) . . . . ? C11D P1D C41D C46D -133(2) . . . . ? C21D P1D C41D C46D -14(2) . . . . ? C31D P1D C41D C42D -72(2) . . . . ? C11D P1D C41D C42D 50(2) . . . . ? C21D P1D C41D C42D 168.8(18) . . . . ? C46D C41D C42D C43D 3(3) . . . . ? P1D C41D C42D C43D -179.3(18) . . . . ? C41D C42D C43D C44D 0(4) . . . . ? C42D C43D C44D C45D -2(4) . . . . ? C43D C44D C45D C46D 1(4) . . . . ? C44D C45D C46D C41D 2(4) . . . . ? C42D C41D C46D C45D -4(4) . . . . ? P1D C41D C46D C45D 178(2) . . . . ? Yb1 O1W O20W Yb3 123(8) . . . . ? O10W Yb3 O20W O1W 19(4) . . . . ? O9W Yb3 O20W O1W 175(4) . . . . ? O19W Yb3 O20W O1W -94(8) . . . . ? _diffrn_measured_fraction_theta_max 0.971 _diffrn_reflns_theta_full 25.04 _diffrn_measured_fraction_theta_full 0.971 _refine_diff_density_max 3.429 _refine_diff_density_min -3.515 _refine_diff_density_rms 0.313 # Attachment 'cmpnd2.cif' data_cmpnd2 _database_code_depnum_ccdc_archive 'CCDC 625508' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety '3(C28 H20 O16 S4), 3(C24 H20 P), Cl, Gd2.67, Na2, 30(H2 O)' _chemical_formula_sum 'C156 H180 Cl Gd2.67 Na2 O78 P3 S12' _chemical_formula_weight 4281.52 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' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 21/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 32.032(5) _cell_length_b 11.430(2) _cell_length_c 50.944(7) _cell_angle_alpha 90.0 _cell_angle_beta 91.744(2) _cell_angle_gamma 90.0 _cell_volume 18643(5) _cell_formula_units_Z 4 _cell_measurement_temperature 153(2) _cell_measurement_reflns_used 10107 _cell_measurement_theta_min 2.19 _cell_measurement_theta_max 25.0 _exptl_crystal_description needle _exptl_crystal_colour colorless _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.525 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 8747 _exptl_absorpt_coefficient_mu 1.211 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6430 _exptl_absorpt_correction_T_max 0.9419 _exptl_absorpt_process_details 'SADABS (Bruker, 1997)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 153(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker AXS CCD' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 112794 _diffrn_reflns_av_R_equivalents 0.1582 _diffrn_reflns_av_sigmaI/netI 0.2100 _diffrn_reflns_limit_h_min -37 _diffrn_reflns_limit_h_max 37 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -59 _diffrn_reflns_limit_l_max 60 _diffrn_reflns_theta_min 1.52 _diffrn_reflns_theta_max 25.00 _reflns_number_total 31808 _reflns_number_gt 13113 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'Bruker SHELXTL, v. 5.1' _computing_structure_refinement 'Bruker SHELXTL, v. 5.1' _computing_molecular_graphics 'X-Seed 2.0 (Barbour, 2001)' _computing_publication_material 'Bruker SHELXTL, v. 5.1' _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^)+(0.1500P)^2^+250.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment costr _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.00060(7) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 31808 _refine_ls_number_parameters 1848 _refine_ls_number_restraints 60 _refine_ls_R_factor_all 0.2607 _refine_ls_R_factor_gt 0.1206 _refine_ls_wR_factor_ref 0.3779 _refine_ls_wR_factor_gt 0.2897 _refine_ls_goodness_of_fit_ref 1.063 _refine_ls_restrained_S_all 1.065 _refine_ls_shift/su_max 0.019 _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 Gd1 Gd 0.1861(3) 0.7907(6) 0.0940(2) 0.0507(13) Uani 0.50 1 d P A 1 O11W O 0.1422(10) 0.964(3) 0.0774(8) 0.130(10) Uiso 0.50 1 d PD A 1 O12W O 0.1093(9) 0.813(2) 0.0919(6) 0.078(6) Uiso 0.50 1 d PD A 1 O13W O 0.1814(8) 0.789(2) 0.0473(5) 0.063(5) Uiso 0.50 1 d P A 1 O14W O 0.1599(10) 0.594(3) 0.0848(6) 0.089(7) Uiso 0.50 1 d P A 1 O15W O 0.2152(11) 0.687(3) 0.1309(8) 0.084(7) Uiso 0.50 1 d P A 1 O16W O 0.2074(10) 0.921(3) 0.0808(7) 0.113(8) Uiso 0.50 1 d PD A 1 Gd1' Gd 0.1797(3) 0.7526(6) 0.0946(2) 0.0507(13) Uani 0.50 1 d P A 2 O1W1 O 0.1711(15) 0.978(4) 0.0806(8) 0.130(10) Uiso 0.50 1 d P A 2 O1W2 O 0.1103(9) 0.739(3) 0.0999(6) 0.078(6) Uiso 0.50 1 d P A 2 O1W3 O 0.1628(8) 0.735(2) 0.0491(5) 0.063(5) Uiso 0.50 1 d P A 2 O1W4 O 0.1817(10) 0.545(3) 0.0849(6) 0.089(7) Uiso 0.50 1 d P A 2 O1W5 O 0.2027(11) 0.655(3) 0.1316(8) 0.084(7) Uiso 0.50 1 d P A 2 O1W6 O 0.2441(11) 0.913(3) 0.1029(7) 0.113(8) Uiso 0.50 1 d P A 2 Gd2 Gd 0.67024(17) 0.4965(4) 0.30023(11) 0.0788(8) Uiso 0.33 1 d PD B 1 Cl2 Cl 0.6738(3) 0.5169(7) 0.35203(16) 0.0434(15) Uiso 0.50 1 d PD B 1 O21W O 0.625(2) 0.526(8) 0.2598(12) 0.24(2) Uiso 0.50 1 d PD B 1 O22W O 0.6216(18) 0.380(6) 0.3123(14) 0.219(19) Uiso 0.50 1 d PD B 1 O23W O 0.693(2) 0.331(5) 0.3282(12) 0.205(18) Uiso 0.50 1 d PD B 1 O24W O 0.7321(12) 0.528(4) 0.3227(8) 0.134(10) Uiso 0.50 1 d PD B 1 O25W O 0.7261(16) 0.556(5) 0.2668(10) 0.199(16) Uiso 0.50 1 d PD B 1 O26W O 0.7017(15) 0.660(3) 0.3308(8) 0.176(14) Uiso 0.50 1 d PD B 1 Gd2' Gd 0.67492(17) 0.5290(4) 0.29971(11) 0.0788(8) Uiso 0.33 1 d PD B 2 Cl2' Cl 0.6605(3) 0.5663(7) 0.33864(16) 0.0434(15) Uiso 0.50 1 d PD B 2 O2W1 O 0.613(2) 0.555(8) 0.2700(13) 0.24(2) Uiso 0.50 1 d PD B 2 O2W2 O 0.6186(17) 0.451(6) 0.3154(14) 0.219(19) Uiso 0.50 1 d PD B 2 O2W3 O 0.704(2) 0.389(5) 0.3315(12) 0.205(18) Uiso 0.50 1 d PD B 2 O2W4 O 0.7477(11) 0.504(4) 0.2955(9) 0.134(10) Uiso 0.50 1 d PD B 2 O2W5 O 0.6968(18) 0.673(5) 0.2693(10) 0.199(16) Uiso 0.50 1 d PD B 2 O2W6 O 0.6226(13) 0.676(4) 0.3116(8) 0.176(14) Uiso 0.50 1 d PD B 2 Gd3 Gd 0.04168(2) 0.21087(7) 0.031893(15) 0.0332(3) Uani 1 1 d . . . O31W O 0.0830(4) 0.3763(10) 0.0501(2) 0.056(3) Uani 1 1 d . . . O32W O 0.1142(5) 0.1833(18) 0.0207(5) 0.139(8) Uani 1 1 d . . . O33W O 0.0575(4) -0.0073(10) 0.0359(2) 0.061(4) Uani 1 1 d . . . O34W O -0.0178(4) 0.1061(11) 0.0508(2) 0.058(3) Uani 1 1 d . . . O35W O -0.0037(3) 0.3580(9) 0.0499(2) 0.042(3) Uani 1 1 d . . . O36W O 0.0523(6) 0.1201(14) -0.0114(3) 0.102(6) Uani 1 1 d . . . O37W O -0.0216(4) 0.2139(11) 0.0027(2) 0.060(3) Uani 1 1 d . . . O38W O 0.0481(4) 0.3717(9) 0.0010(2) 0.047(3) Uani 1 1 d . . . O1A O 0.3594(4) 0.8920(11) -0.0138(3) 0.064(4) Uani 1 1 d . . . H1A H 0.3419 0.9020 -0.0262 0.096 Uiso 0.50 1 calc PR C 1 H1A' H 0.3712 0.9566 -0.0099 0.096 Uiso 0.50 1 d PR C 2 C11A C 0.3398(5) 0.8484(14) 0.0073(4) 0.045(4) Uani 1 1 d . . . C12A C 0.3045(5) 0.7768(13) 0.0029(4) 0.040(4) Uani 1 1 d . . . C13A C 0.2883(5) 0.7211(15) 0.0245(4) 0.047(4) Uani 1 1 d . . . H13A H 0.2648 0.6713 0.0219 0.056 Uiso 1 1 calc R . . C14A C 0.3053(5) 0.7353(13) 0.0494(4) 0.042(4) Uani 1 1 d . . . C15A C 0.3389(5) 0.8137(14) 0.0532(4) 0.048(5) Uani 1 1 d . . . H15A H 0.3494 0.8292 0.0705 0.058 Uiso 1 1 calc R . . C16A C 0.3565(5) 0.8671(13) 0.0325(4) 0.040(4) Uani 1 1 d . . . S1A S 0.28536(14) 0.6567(5) 0.07580(10) 0.0559(13) Uani 1 1 d . A . O11A O 0.2425(4) 0.6925(18) 0.0780(3) 0.110(6) Uani 1 1 d . . . O12A O 0.2873(5) 0.5367(12) 0.0688(3) 0.081(4) Uani 1 1 d . . . O13A O 0.3095(5) 0.6849(14) 0.0985(3) 0.083(4) Uani 1 1 d . . . C1A C 0.2841(5) 0.7592(13) -0.0243(3) 0.045(4) Uani 1 1 d . . . H1AA H 0.3053 0.7686 -0.0379 0.054 Uiso 1 1 calc R . . H1AB H 0.2723 0.6794 -0.0257 0.054 Uiso 1 1 calc R . . O2A O 0.2956(3) 0.9838(9) -0.0478(2) 0.040(3) Uani 1 1 d . . . H2A H 0.2998 1.0560 -0.0461 0.061 Uiso 0.50 1 calc PR D 1 H2A' H 0.3137 0.9457 -0.0387 0.061 Uiso 0.50 1 d PR D 2 C21A C 0.2562(5) 0.9572(14) -0.0397(3) 0.037(4) Uani 1 1 d . . . C22A C 0.2248(5) 1.0385(13) -0.0435(3) 0.034(4) Uani 1 1 d . . . C23A C 0.1852(5) 1.0125(12) -0.0359(3) 0.033(4) Uani 1 1 d . . . H23A H 0.1634 1.0682 -0.0383 0.040 Uiso 1 1 calc R . . C24A C 0.1770(5) 0.9042(15) -0.0247(3) 0.041(4) Uani 1 1 d . . . C25A C 0.2096(5) 0.8220(13) -0.0214(3) 0.039(4) Uani 1 1 d . . . H25A H 0.2039 0.7470 -0.0143 0.047 Uiso 1 1 calc R . . C26A C 0.2496(4) 0.8496(13) -0.0283(3) 0.033(4) Uani 1 1 d . . . S2A S 0.12635(12) 0.8670(4) -0.01465(8) 0.0394(10) Uani 1 1 d . . . O21A O 0.1205(4) 0.7436(10) -0.0213(3) 0.061(4) Uani 1 1 d . . . O22A O 0.1258(3) 0.8885(10) 0.0130(2) 0.051(3) Uani 1 1 d . . . O23A O 0.0975(3) 0.9427(10) -0.0290(2) 0.047(3) Uani 1 1 d . . . C2A C 0.2333(5) 1.1611(14) -0.0546(3) 0.038(4) Uani 1 1 d . . . H2AA H 0.2569 1.1571 -0.0667 0.046 Uiso 1 1 calc R . . H2AB H 0.2083 1.1887 -0.0647 0.046 Uiso 1 1 calc R . . O3A O 0.3148(3) 1.1965(9) -0.0332(2) 0.049(3) Uani 1 1 d . . . H3A H 0.3336 1.1831 -0.0218 0.074 Uiso 0.50 1 calc PR E 1 H3A' H 0.3053 1.1325 -0.0394 0.074 Uiso 0.50 1 d PR E 2 C31A C 0.2831(5) 1.2581(13) -0.0222(3) 0.036(4) Uani 1 1 d . . . C32A C 0.2917(5) 1.3343(13) -0.0013(3) 0.032(4) Uani 1 1 d . . . C33A C 0.2601(5) 1.3948(13) 0.0090(3) 0.038(4) Uani 1 1 d . . . H33A H 0.2659 1.4456 0.0234 0.046 Uiso 1 1 calc R . . C34A C 0.2187(4) 1.3854(13) -0.0008(3) 0.034(4) Uani 1 1 d . . . C35A C 0.2118(5) 1.3109(13) -0.0218(3) 0.036(4) Uani 1 1 d . . . H35A H 0.1842 1.3037 -0.0290 0.043 Uiso 1 1 calc R . . C36A C 0.2435(5) 1.2458(12) -0.0330(3) 0.032(4) Uani 1 1 d . . . S3A S 0.17848(13) 1.4645(4) 0.01293(10) 0.0505(12) Uani 1 1 d . . . O31A O 0.1934(4) 1.5824(10) 0.0160(3) 0.058(3) Uani 1 1 d . . . O32A O 0.1425(4) 1.4525(18) -0.0043(4) 0.128(8) Uani 1 1 d . . . O33A O 0.1708(5) 1.4144(12) 0.0377(3) 0.101(6) Uani 1 1 d . . . C3A C 0.3368(5) 1.3472(13) 0.0103(3) 0.038(4) Uani 1 1 d . . . H3AA H 0.3565 1.3395 -0.0043 0.045 Uiso 1 1 calc R . . H3AB H 0.3400 1.4272 0.0175 0.045 Uiso 1 1 calc R . . O4A O 0.3668(3) 1.1201(9) -0.0006(3) 0.050(3) Uani 1 1 d . . . H4A H 0.3646 1.0472 -0.0020 0.076 Uiso 0.50 1 calc PR F 1 H4A' H 0.3473 1.1536 -0.0094 0.076 Uiso 0.50 1 d PR F 2 C41A C 0.3644(5) 1.1503(14) 0.0245(3) 0.037(4) Uani 1 1 d . . . C42A C 0.3784(5) 1.0723(14) 0.0438(4) 0.048(5) Uani 1 1 d . . . C43A C 0.3785(6) 1.1066(18) 0.0697(5) 0.080(8) Uani 1 1 d . . . H43A H 0.3880 1.0532 0.0829 0.096 Uiso 1 1 calc R . . C44A C 0.3653(6) 1.2157(17) 0.0771(4) 0.060(5) Uani 1 1 d . . . C45A C 0.3493(6) 1.2948(16) 0.0575(4) 0.053(5) Uani 1 1 d . . . H45A H 0.3387 1.3692 0.0624 0.064 Uiso 1 1 calc R . . C46A C 0.3494(5) 1.2610(13) 0.0315(3) 0.038(4) Uani 1 1 d . . . S4A S 0.3665(3) 1.2594(6) 0.11015(13) 0.102(2) Uani 1 1 d . . . O41A O 0.3565(8) 1.3754(18) 0.1118(3) 0.142(8) Uani 1 1 d . . . O42A O 0.3389(12) 1.189(3) 0.1231(4) 0.25(2) Uani 1 1 d . . . O43A O 0.4093(10) 1.246(3) 0.1195(5) 0.216(15) Uani 1 1 d . . . C4A C 0.3932(5) 0.9496(16) 0.0365(4) 0.064(6) Uani 1 1 d . . . H4AA H 0.4090 0.9538 0.0201 0.077 Uiso 1 1 calc R . . H4AB H 0.4121 0.9191 0.0506 0.077 Uiso 1 1 calc R . . O1B O 0.0273(4) 0.6806(13) 0.2091(2) 0.077(4) Uani 1 1 d . . . H1B H 0.0078 0.6683 0.1980 0.115 Uiso 0.50 1 calc PR G 1 H1B' H 0.0350 0.6167 0.2163 0.115 Uiso 0.50 1 d PR G 2 C11B C 0.0601(6) 0.7306(16) 0.1969(3) 0.050(5) Uani 1 1 d . . . C12B C 0.0532(5) 0.8034(14) 0.1744(3) 0.044(4) Uani 1 1 d . . . C13B C 0.0863(6) 0.8559(14) 0.1629(3) 0.047(5) Uani 1 1 d . . . H13B H 0.0817 0.9034 0.1478 0.056 Uiso 1 1 calc R . . C14B C 0.1265(6) 0.8399(17) 0.1732(3) 0.050(5) Uani 1 1 d . . . C15B C 0.1334(6) 0.7723(16) 0.1946(3) 0.052(5) Uani 1 1 d . . . H15B H 0.1611 0.7637 0.2016 0.062 Uiso 1 1 calc R . . C16B C 0.1004(6) 0.7143(15) 0.2066(3) 0.049(5) Uani 1 1 d . . . S1B S 0.16761(16) 0.9127(5) 0.15853(10) 0.0612(14) Uani 1 1 d . A . O11B O 0.1644(4) 0.8851(11) 0.1310(2) 0.064(4) Uani 1 1 d . . . O12B O 0.1608(5) 1.0390(12) 0.1628(3) 0.091(5) Uani 1 1 d . . . O13B O 0.2055(4) 0.8655(16) 0.1700(3) 0.099(5) Uani 1 1 d . . . C1B C 0.0098(5) 0.8180(15) 0.1624(3) 0.046(4) Uani 1 1 d . . . H1BA H 0.0073 0.8975 0.1548 0.056 Uiso 1 1 calc R . . H1BB H -0.0107 0.8118 0.1765 0.056 Uiso 1 1 calc R . . O2B O -0.0242(4) 0.5929(11) 0.1734(2) 0.054(3) Uani 1 1 d . . . H2B H -0.0238 0.5201 0.1756 0.081 Uiso 0.50 1 calc PR H 1 H2B' H -0.0050 0.6246 0.1828 0.081 Uiso 0.50 1 d PR H 2 C21B C -0.0183(5) 0.6170(15) 0.1483(3) 0.037(4) Uani 1 1 d . . . C22B C -0.0288(4) 0.5374(14) 0.1285(3) 0.038(4) Uani 1 1 d . . . C23B C -0.0218(4) 0.5660(14) 0.1023(3) 0.033(4) Uani 1 1 d . . . H23B H -0.0287 0.5115 0.0888 0.039 Uiso 1 1 calc R . . C24B C -0.0049(5) 0.6724(14) 0.0960(3) 0.035(4) Uani 1 1 d . . . C25B C 0.0046(5) 0.7530(14) 0.1158(3) 0.040(4) Uani 1 1 d . . . H25B H 0.0155 0.8274 0.1113 0.048 Uiso 1 1 calc R . . C26B C -0.0014(5) 0.7277(15) 0.1410(3) 0.043(4) Uani 1 1 d . . . S2B S 0.00365(12) 0.7078(3) 0.06319(7) 0.0346(9) Uani 1 1 d . . . O21B O -0.0057(5) 0.6055(10) 0.0476(2) 0.068(4) Uani 1 1 d . . . O22B O -0.0244(6) 0.7989(15) 0.0563(2) 0.119(8) Uani 1 1 d . . . O23B O 0.0462(5) 0.7409(19) 0.0607(3) 0.125(8) Uani 1 1 d . . . C2B C -0.0470(5) 0.4173(15) 0.1355(3) 0.049(5) Uani 1 1 d . . . H2BA H -0.0641 0.4248 0.1513 0.058 Uiso 1 1 calc R . . H2BB H -0.0654 0.3893 0.1209 0.058 Uiso 1 1 calc R . . O3B O -0.0101(4) 0.3787(13) 0.1868(2) 0.068(4) Uani 1 1 d . . . H3B H 0.0090 0.3920 0.1980 0.102 Uiso 0.50 1 calc PR I 1 H3B' H -0.0206 0.4427 0.1812 0.102 Uiso 0.50 1 d PR I 2 C31B C 0.0059(5) 0.3171(15) 0.1659(3) 0.046(4) Uani 1 1 d . . . C32B C 0.0384(5) 0.2389(14) 0.1710(3) 0.040(4) Uani 1 1 d . . . C33B C 0.0544(5) 0.1749(14) 0.1503(3) 0.045(4) Uani 1 1 d . . . H33B H 0.0773 0.1234 0.1534 0.053 Uiso 1 1 calc R . . C34B C 0.0366(6) 0.1866(13) 0.1251(3) 0.043(4) Uani 1 1 d . . . C35B C 0.0039(6) 0.2628(15) 0.1204(3) 0.050(5) Uani 1 1 d . . . H35B H -0.0077 0.2700 0.1030 0.059 Uiso 1 1 calc R . . C36B C -0.0127(5) 0.3302(14) 0.1407(3) 0.047(5) Uani 1 1 d . . . S3B S 0.05329(18) 0.1015(4) 0.09944(9) 0.0604(14) Uani 1 1 d . . . O31B O 0.0584(4) 0.1797(10) 0.0773(2) 0.055(3) Uani 1 1 d . . . O32B O 0.0899(5) 0.0450(15) 0.1085(2) 0.098(6) Uani 1 1 d . . . O33B O 0.0192(6) 0.0137(11) 0.0935(3) 0.097(6) Uani 1 1 d . . . C3B C 0.0593(6) 0.2262(15) 0.1981(3) 0.053(5) Uani 1 1 d . . . H3BA H 0.0714 0.1468 0.1999 0.064 Uiso 1 1 calc R . . H3BB H 0.0381 0.2353 0.2117 0.064 Uiso 1 1 calc R . . O4B O 0.0465(4) 0.4483(12) 0.2216(2) 0.065(4) Uani 1 1 d . . . H4B H 0.0420 0.5201 0.2196 0.098 Uiso 0.50 1 calc PR J 1 H4B' H 0.0292 0.4091 0.2122 0.098 Uiso 0.50 1 d PR J 2 C41B C 0.0858(6) 0.4232(17) 0.2143(3) 0.049(5) Uani 1 1 d . . . C42B C 0.1171(6) 0.5054(16) 0.2185(3) 0.050(5) Uani 1 1 d . . . C43B C 0.1569(7) 0.4785(17) 0.2119(4) 0.064(6) Uani 1 1 d . . . H43B H 0.1788 0.5329 0.2154 0.077 Uiso 1 1 calc R . . C44B C 0.1661(6) 0.3703(19) 0.1998(4) 0.060(5) Uani 1 1 d . . . C45B C 0.1343(6) 0.2903(16) 0.1957(3) 0.048(4) Uani 1 1 d . . . H45B H 0.1400 0.2165 0.1880 0.057 Uiso 1 1 calc R . . C46B C 0.0940(6) 0.3175(16) 0.2027(3) 0.047(5) Uani 1 1 d . . . S4B S 0.2174(2) 0.3340(7) 0.19137(14) 0.090(2) Uani 1 1 d . . . O41B O 0.2441(5) 0.435(2) 0.1980(4) 0.142(8) Uani 1 1 d . . . O42B O 0.2285(6) 0.232(2) 0.2079(5) 0.147(8) Uani 1 1 d . . . O43B O 0.2157(5) 0.3089(19) 0.1635(3) 0.117(7) Uani 1 1 d . . . C4B C 0.1084(7) 0.6274(16) 0.2286(3) 0.061(5) Uani 1 1 d . . . H4BA H 0.0838 0.6248 0.2399 0.073 Uiso 1 1 calc R . . H4BB H 0.1326 0.6541 0.2396 0.073 Uiso 1 1 calc R . . O1C O 0.6728(6) 0.3636(18) 0.1456(4) 0.131(7) Uiso 1 1 d . . . H1C H 0.6532 0.3248 0.1386 0.197 Uiso 0.50 1 calc PR K 1 H1C' H 0.6678 0.4363 0.1441 0.197 Uiso 0.50 1 d PR K 2 C11C C 0.6769(8) 0.334(2) 0.1721(5) 0.094(8) Uiso 1 1 d . . . C12C C 0.6627(8) 0.233(2) 0.1819(5) 0.091(7) Uiso 1 1 d . . . C13C C 0.6688(9) 0.217(3) 0.2075(6) 0.119(10) Uiso 1 1 d . . . H13C H 0.6618 0.1431 0.2147 0.143 Uiso 1 1 calc R . . C14C C 0.6846(10) 0.299(3) 0.2236(6) 0.119(10) Uiso 1 1 d . . . C15C C 0.7011(10) 0.401(3) 0.2133(7) 0.135(11) Uiso 1 1 d . . . H15C H 0.7164 0.4532 0.2244 0.162 Uiso 1 1 calc R . . C16C C 0.6958(9) 0.423(3) 0.1887(6) 0.104(8) Uiso 1 1 d . . . S1C S 0.7003(5) 0.2682(13) 0.2574(3) 0.186(5) Uiso 1 1 d . B . O11C O 0.6805(7) 0.365(2) 0.2719(4) 0.143(8) Uiso 1 1 d . . . O12C O 0.6755(12) 0.176(4) 0.2611(7) 0.257(16) Uiso 1 1 d . . . O13C O 0.7495(12) 0.284(3) 0.2602(7) 0.250(15) Uiso 1 1 d . . . C1C C 0.6416(8) 0.142(2) 0.1629(5) 0.105(9) Uiso 1 1 d . . . H1CA H 0.6558 0.1440 0.1459 0.126 Uiso 1 1 calc R . . H1CB H 0.6458 0.0626 0.1705 0.126 Uiso 1 1 calc R . . O2C O 0.6058(6) 0.2940(17) 0.1232(4) 0.119(6) Uiso 1 1 d . . . H2C H 0.5936 0.3566 0.1189 0.179 Uiso 0.50 1 calc PR L 1 H2C' H 0.6285 0.3094 0.1315 0.179 Uiso 0.50 1 d PR L 2 C21C C 0.5807(8) 0.230(2) 0.1386(5) 0.090(7) Uiso 1 1 d . . . C22C C 0.5378(8) 0.249(2) 0.1341(5) 0.088(7) Uiso 1 1 d . . . C23C C 0.5103(9) 0.198(2) 0.1494(5) 0.099(8) Uiso 1 1 d . . . H23C H 0.4812 0.2119 0.1468 0.119 Uiso 1 1 calc R . . C24C C 0.5240(10) 0.127(3) 0.1682(6) 0.130(11) Uiso 1 1 d D . . C25C C 0.5680(9) 0.107(3) 0.1738(6) 0.116(9) Uiso 1 1 d . . . H25C H 0.5777 0.0587 0.1879 0.140 Uiso 1 1 calc R . . C26C C 0.5943(8) 0.163(2) 0.1579(5) 0.086(7) Uiso 1 1 d . . . S2C S 0.4868(5) 0.0427(14) 0.1896(3) 0.232(7) Uiso 1 1 d D . . O21C O 0.4478(10) 0.067(4) 0.1772(8) 0.408(18) Uiso 1 1 d D . . O22C O 0.5013(13) -0.073(3) 0.1871(8) 0.408(18) Uiso 1 1 d D . . O23C O 0.4939(13) 0.095(4) 0.2143(7) 0.408(18) Uiso 1 1 d D . . C2C C 0.5197(9) 0.335(2) 0.1142(5) 0.111(9) Uiso 1 1 d . . . H2CA H 0.5380 0.3361 0.0989 0.133 Uiso 1 1 calc R . . H2CB H 0.4921 0.3053 0.1080 0.133 Uiso 1 1 calc R . . O3C O 0.5861(6) 0.4967(17) 0.1140(4) 0.122(6) Uiso 1 1 d . . . H3C H 0.6056 0.5328 0.1218 0.182 Uiso 0.50 1 calc PR M 1 H3C' H 0.5880 0.4242 0.1175 0.182 Uiso 0.50 1 d PR M 2 C31C C 0.5503(9) 0.538(2) 0.1213(5) 0.098(8) Uiso 1 1 d . . . C32C C 0.5452(9) 0.643(3) 0.1304(5) 0.102(8) Uiso 1 1 d . . . C33C C 0.5091(8) 0.682(2) 0.1412(5) 0.101(8) Uiso 1 1 d . . . H33C H 0.5072 0.7602 0.1472 0.121 Uiso 1 1 calc R . . C34C C 0.4736(9) 0.604(2) 0.1434(5) 0.112(9) Uiso 1 1 d D N . C35C C 0.4792(8) 0.494(2) 0.1326(5) 0.088(7) Uiso 1 1 d . . . H35C H 0.4562 0.4416 0.1318 0.106 Uiso 1 1 calc R . . C36C C 0.5142(8) 0.460(2) 0.1234(5) 0.083(7) Uiso 1 1 d . . . S3C S 0.4262(3) 0.6457(9) 0.15653(19) 0.145(3) Uiso 1 1 d D . . O31C O 0.4353(9) 0.754(2) 0.1708(7) 0.182(9) Uiso 0.50 1 d PD N 1 O32C O 0.3976(8) 0.661(4) 0.1338(5) 0.182(9) Uiso 0.50 1 d PD . 1 O33C O 0.4145(10) 0.548(3) 0.1736(7) 0.182(9) Uiso 0.50 1 d PD N 1 O31' O 0.4205(10) 0.768(2) 0.1483(8) 0.182(9) Uiso 0.50 1 d PD N 2 O32' O 0.3950(7) 0.567(3) 0.1446(7) 0.182(9) Uiso 0.50 1 d PD . 2 O33' O 0.4319(9) 0.631(4) 0.1848(4) 0.182(9) Uiso 0.50 1 d PD N 2 C3C C 0.5805(10) 0.729(3) 0.1306(6) 0.129(11) Uiso 1 1 d . . . H3CA H 0.5689 0.8091 0.1308 0.155 Uiso 1 1 calc R . . H3CB H 0.5958 0.7198 0.1141 0.155 Uiso 1 1 calc R . . O4C O 0.6572(7) 0.5963(19) 0.1297(4) 0.144(8) Uiso 1 1 d . . . H4C H 0.6684 0.5313 0.1329 0.215 Uiso 0.50 1 calc PR O 1 H4C' H 0.6358 0.5866 0.1196 0.215 Uiso 0.50 1 d PR O 2 C41C C 0.6461(9) 0.645(3) 0.1519(6) 0.104(8) Uiso 1 1 d . . . C42C C 0.6717(9) 0.628(3) 0.1750(6) 0.108(9) Uiso 1 1 d . . . C43C C 0.6602(8) 0.681(2) 0.1973(5) 0.094(8) Uiso 1 1 d . . . H43C H 0.6772 0.6660 0.2125 0.113 Uiso 1 1 calc R . . C44C C 0.6272(8) 0.754(2) 0.2006(5) 0.095(8) Uiso 1 1 d . . . C45C C 0.6018(8) 0.769(2) 0.1760(5) 0.088(7) Uiso 1 1 d . . . H45C H 0.5778 0.8181 0.1757 0.106 Uiso 1 1 calc R . . C46C C 0.6125(9) 0.714(3) 0.1547(6) 0.105(9) Uiso 1 1 d . . . S4C S 0.6144(3) 0.8241(8) 0.22857(18) 0.124(3) Uiso 1 1 d . . . O41C O 0.6485(9) 0.807(2) 0.2481(5) 0.182(10) Uiso 1 1 d . . . O42C O 0.5948(14) 0.943(4) 0.2269(9) 0.32(2) Uiso 1 1 d . . . O43C O 0.5767(11) 0.770(3) 0.2405(7) 0.227(13) Uiso 1 1 d . R . C4C C 0.7074(10) 0.538(3) 0.1745(6) 0.128(11) Uiso 1 1 d . . . H4CA H 0.7327 0.5723 0.1832 0.154 Uiso 1 1 calc R . . H4CB H 0.7139 0.5206 0.1561 0.154 Uiso 1 1 calc R . . P1D P 0.47294(12) 0.2069(4) 0.46126(8) 0.0321(9) Uani 1 1 d . . . C11D C 0.5243(4) 0.1533(13) 0.4545(3) 0.035(4) Uani 1 1 d . . . C12D C 0.5555(5) 0.1543(13) 0.4746(3) 0.039(4) Uani 1 1 d . . . H12D H 0.5494 0.1820 0.4917 0.047 Uiso 1 1 calc R . . C13D C 0.5952(5) 0.1146(15) 0.4693(4) 0.048(5) Uani 1 1 d . . . H13D H 0.6165 0.1147 0.4827 0.058 Uiso 1 1 calc R . . C14D C 0.6038(5) 0.0744(14) 0.4441(4) 0.052(5) Uani 1 1 d . . . H14D H 0.6308 0.0457 0.4404 0.063 Uiso 1 1 calc R . . C15D C 0.5724(6) 0.0764(15) 0.4244(4) 0.052(5) Uani 1 1 d . . . H15D H 0.5785 0.0520 0.4071 0.063 Uiso 1 1 calc R . . C16D C 0.5324(5) 0.1139(16) 0.4298(4) 0.052(5) Uani 1 1 d . . . H16D H 0.5108 0.1122 0.4166 0.063 Uiso 1 1 calc R . . C21D C 0.4710(4) 0.2422(13) 0.4955(3) 0.033(4) Uani 1 1 d . . . C22D C 0.4514(4) 0.1704(13) 0.5134(3) 0.032(4) Uani 1 1 d . . . H22D H 0.4362 0.1040 0.5072 0.038 Uiso 1 1 calc R . . C23D C 0.4537(5) 0.1937(14) 0.5395(3) 0.040(4) Uani 1 1 d . . . H23D H 0.4413 0.1418 0.5516 0.048 Uiso 1 1 calc R . . C24D C 0.4748(5) 0.2966(14) 0.5489(3) 0.040(4) Uani 1 1 d . . . H24D H 0.4758 0.3152 0.5671 0.048 Uiso 1 1 calc R . . C25D C 0.4935(5) 0.3678(14) 0.5310(3) 0.042(4) Uani 1 1 d . . . H25D H 0.5074 0.4366 0.5370 0.051 Uiso 1 1 calc R . . C26D C 0.4926(5) 0.3425(14) 0.5049(3) 0.042(4) Uani 1 1 d . . . H26D H 0.5065 0.3920 0.4930 0.051 Uiso 1 1 calc R . . C31D C 0.4610(5) 0.3383(14) 0.4427(3) 0.036(4) Uani 1 1 d . . . C32D C 0.4258(5) 0.4009(14) 0.4500(3) 0.043(4) Uani 1 1 d . . . H32D H 0.4099 0.3760 0.4644 0.051 Uiso 1 1 calc R . . C33D C 0.4141(6) 0.5016(16) 0.4356(4) 0.061(5) Uani 1 1 d . . . H33D H 0.3908 0.5469 0.4407 0.074 Uiso 1 1 calc R . . C34D C 0.4373(7) 0.5348(16) 0.4137(4) 0.063(6) Uani 1 1 d . . . H34D H 0.4294 0.6015 0.4036 0.076 Uiso 1 1 calc R . . C35D C 0.4706(7) 0.4709(16) 0.4073(4) 0.062(6) Uani 1 1 d . . . H35D H 0.4854 0.4932 0.3922 0.074 Uiso 1 1 calc R . . C36D C 0.4848(6) 0.3725(14) 0.4216(3) 0.044(4) Uani 1 1 d . . . H36D H 0.5094 0.3316 0.4171 0.052 Uiso 1 1 calc R . . C41D C 0.4354(4) 0.0952(13) 0.4536(3) 0.032(4) Uani 1 1 d . . . C42D C 0.3939(5) 0.1223(16) 0.4472(3) 0.045(4) Uani 1 1 d . . . H42D H 0.3851 0.2014 0.4455 0.054 Uiso 1 1 calc R . . C43D C 0.3659(5) 0.032(2) 0.4435(3) 0.054(5) Uani 1 1 d . . . H43D H 0.3376 0.0498 0.4390 0.065 Uiso 1 1 calc R . . C44D C 0.3774(6) -0.0837(19) 0.4461(4) 0.059(5) Uani 1 1 d . . . H44D H 0.3573 -0.1441 0.4434 0.071 Uiso 1 1 calc R . . C45D C 0.4184(6) -0.1112(17) 0.4527(3) 0.058(5) Uani 1 1 d . . . H45D H 0.4267 -0.1906 0.4546 0.069 Uiso 1 1 calc R . . C46D C 0.4474(5) -0.0230(15) 0.4564(3) 0.047(4) Uani 1 1 d . . . H46D H 0.4755 -0.0420 0.4610 0.056 Uiso 1 1 calc R . . P1E P 0.14028(13) 0.2760(4) 0.29830(8) 0.0388(10) Uani 1 1 d . . . C11E C 0.1247(5) 0.1591(14) 0.2761(3) 0.038(4) Uani 1 1 d . P . C12E C 0.1469(6) 0.1347(14) 0.2540(3) 0.049(5) Uani 1 1 d . . . H12E H 0.1716 0.1772 0.2505 0.059 Uiso 1 1 calc R P . C13E C 0.1329(7) 0.0477(16) 0.2370(4) 0.065(6) Uani 1 1 d . P . H13E H 0.1476 0.0326 0.2214 0.078 Uiso 1 1 calc R . . C14E C 0.0978(7) -0.0176(16) 0.2424(4) 0.062(6) Uani 1 1 d . . . H14E H 0.0894 -0.0806 0.2312 0.075 Uiso 1 1 calc R P . C15E C 0.0745(7) 0.0105(19) 0.2647(4) 0.070(6) Uani 1 1 d . P . H15E H 0.0493 -0.0296 0.2680 0.084 Uiso 1 1 calc R . . C16E C 0.0890(6) 0.0966(17) 0.2814(4) 0.058(5) Uani 1 1 d . . . H16E H 0.0742 0.1135 0.2969 0.070 Uiso 1 1 calc R P . C21E C 0.1044(8) 0.397(2) 0.2926(5) 0.049(10) Uiso 0.50 1 d PG P 1 C22E C 0.0632(8) 0.380(2) 0.2836(5) 0.042(12) Uiso 0.50 1 d PG P 1 H22E H 0.0540 0.3040 0.2784 0.051 Uiso 0.50 1 calc PR P 1 C23E C 0.0356(9) 0.474(2) 0.2821(5) 0.061(17) Uiso 0.50 1 d PG P 1 H23E H 0.0076 0.4628 0.2759 0.073 Uiso 0.50 1 calc PR P 1 C24E C 0.0492(9) 0.586(2) 0.2896(5) 0.064(11) Uiso 0.50 1 d PG P 1 H24E H 0.0305 0.6501 0.2886 0.077 Uiso 0.50 1 calc PR P 1 C25E C 0.0904(8) 0.603(2) 0.2987(5) 0.083(13) Uiso 0.50 1 d PG P 1 H25E H 0.0996 0.6785 0.3038 0.099 Uiso 0.50 1 calc PR P 1 C26E C 0.1179(7) 0.508(2) 0.3001(5) 0.062(11) Uiso 0.50 1 d PG P 1 H26E H 0.1459 0.5196 0.3063 0.075 Uiso 0.50 1 calc PR P 1 C31E C 0.1606(8) 0.119(2) 0.3344(5) 0.075(12) Uiso 0.50 1 d PG P 1 H31E H 0.1755 0.0807 0.3210 0.090 Uiso 0.50 1 calc PR P 1 C32E C 0.1392(8) 0.221(2) 0.3289(4) 0.055(11) Uiso 0.50 1 d PG P 1 C33E C 0.1176(7) 0.2756(19) 0.3484(4) 0.039(8) Uiso 0.50 1 d PG P 1 H33E H 0.1028 0.3460 0.3446 0.047 Uiso 0.50 1 calc PR P 1 C34E C 0.1174(7) 0.229(2) 0.3732(4) 0.067(11) Uiso 0.50 1 d PG P 1 H34E H 0.1025 0.2665 0.3866 0.081 Uiso 0.50 1 calc PR P 1 C35E C 0.1388(8) 0.127(2) 0.3787(5) 0.048(10) Uiso 0.50 1 d PG P 1 H35E H 0.1386 0.0941 0.3958 0.058 Uiso 0.50 1 calc PR P 1 C36E C 0.1604(8) 0.072(2) 0.3592(5) 0.056(10) Uiso 0.50 1 d PG P 1 H36E H 0.1751 0.0011 0.3630 0.068 Uiso 0.50 1 calc PR P 1 C41E C 0.1907(8) 0.333(2) 0.2903(5) 0.049(13) Uiso 0.50 1 d PG P 1 C42E C 0.2222(8) 0.326(2) 0.3082(5) 0.059(10) Uiso 0.50 1 d PG P 1 H42E H 0.2180 0.2875 0.3245 0.071 Uiso 0.50 1 calc PR P 1 C43E C 0.2596(8) 0.372(2) 0.3031(5) 0.071(12) Uiso 0.50 1 d PG P 1 H43E H 0.2819 0.3661 0.3158 0.085 Uiso 0.50 1 calc PR P 1 C44E C 0.2656(8) 0.425(2) 0.2801(5) 0.057(10) Uiso 0.50 1 d PG P 1 H44E H 0.2921 0.4579 0.2765 0.069 Uiso 0.50 1 calc PR P 1 C45E C 0.2342(9) 0.433(3) 0.2622(5) 0.089(15) Uiso 0.50 1 d PG P 1 H45E H 0.2384 0.4709 0.2459 0.107 Uiso 0.50 1 calc PR P 1 C46E C 0.1967(8) 0.387(3) 0.2673(5) 0.075(12) Uiso 0.50 1 d PG P 1 H46E H 0.1744 0.3923 0.2546 0.090 Uiso 0.50 1 calc PR P 1 C21' C 0.0974(6) 0.3713(18) 0.3035(4) 0.026(7) Uiso 0.50 1 d PG P 2 C22' C 0.0718(7) 0.399(2) 0.2820(4) 0.032(10) Uiso 0.50 1 d PG P 2 H22' H 0.0742 0.3566 0.2660 0.038 Uiso 0.50 1 calc PR P 2 C23' C 0.0425(7) 0.488(2) 0.2837(4) 0.034(12) Uiso 0.50 1 d PG P 2 H23' H 0.0249 0.5064 0.2689 0.040 Uiso 0.50 1 calc PR P 2 C24' C 0.0389(6) 0.5492(17) 0.3070(4) 0.033(7) Uiso 0.50 1 d PG P 2 H24' H 0.0189 0.6101 0.3082 0.039 Uiso 0.50 1 calc PR P 2 C25' C 0.0645(6) 0.5218(16) 0.3285(3) 0.032(7) Uiso 0.50 1 d PG P 2 H25' H 0.0621 0.5639 0.3445 0.038 Uiso 0.50 1 calc PR P 2 C26' C 0.0938(6) 0.4329(16) 0.3268(3) 0.030(7) Uiso 0.50 1 d PG P 2 H26' H 0.1114 0.4141 0.3416 0.036 Uiso 0.50 1 calc PR P 2 C31' C 0.1553(6) 0.2146(17) 0.3316(3) 0.021(6) Uiso 0.50 1 d PG P 2 C32' C 0.1245(6) 0.1610(18) 0.3456(4) 0.041(8) Uiso 0.50 1 d PG P 2 H32' H 0.0968 0.1565 0.3385 0.049 Uiso 0.50 1 calc PR P 2 C33' C 0.1339(6) 0.1139(19) 0.3700(4) 0.046(10) Uiso 0.50 1 d PG P 2 H33' H 0.1127 0.0770 0.3797 0.055 Uiso 0.50 1 calc PR P 2 C34' C 0.1742(6) 0.1205(18) 0.3804(4) 0.037(8) Uiso 0.50 1 d PG P 2 H34' H 0.1807 0.0881 0.3972 0.044 Uiso 0.50 1 calc PR P 2 C35' C 0.2050(6) 0.1741(17) 0.3664(4) 0.036(8) Uiso 0.50 1 d PG P 2 H35' H 0.2327 0.1787 0.3735 0.043 Uiso 0.50 1 calc PR P 2 C36' C 0.1955(6) 0.2212(17) 0.3420(3) 0.035(7) Uiso 0.50 1 d PG P 2 H36' H 0.2167 0.2581 0.3323 0.041 Uiso 0.50 1 calc PR P 2 C41' C 0.1833(6) 0.3553(17) 0.2869(4) 0.024(9) Uiso 0.50 1 d PG P 2 C42' C 0.2195(7) 0.2989(18) 0.2804(4) 0.038(7) Uiso 0.50 1 d PG P 2 H42' H 0.2219 0.2166 0.2826 0.045 Uiso 0.50 1 calc PR P 2 C43' C 0.2522(7) 0.3615(19) 0.2705(5) 0.072(12) Uiso 0.50 1 d PG P 2 H43' H 0.2771 0.3226 0.2660 0.086 Uiso 0.50 1 calc PR P 2 C44' C 0.2487(7) 0.4806(19) 0.2672(4) 0.044(9) Uiso 0.50 1 d PG P 2 H44' H 0.2712 0.5239 0.2604 0.052 Uiso 0.50 1 calc PR P 2 C45' C 0.2125(6) 0.5370(17) 0.2738(4) 0.039(8) Uiso 0.50 1 d PG P 2 H45' H 0.2101 0.6193 0.2715 0.047 Uiso 0.50 1 calc PR P 2 C46' C 0.1798(6) 0.4744(17) 0.2836(4) 0.029(7) Uiso 0.50 1 d PG P 2 H46' H 0.1549 0.5133 0.2882 0.034 Uiso 0.50 1 calc PR P 2 P1F P 0.19886(12) -0.3248(4) 0.37492(8) 0.0341(10) Uani 1 1 d . . . C11F C 0.2138(4) -0.2066(13) 0.3968(3) 0.035(4) Uani 1 1 d . Q . C12F C 0.1912(5) -0.1825(14) 0.4196(3) 0.039(4) Uani 1 1 d . . . H12F H 0.1675 -0.2280 0.4238 0.047 Uiso 1 1 calc R Q . C13F C 0.2044(6) -0.0912(16) 0.4355(3) 0.047(5) Uani 1 1 d . Q . H13F H 0.1895 -0.0739 0.4509 0.057 Uiso 1 1 calc R . . C14F C 0.2374(6) -0.0270(16) 0.4299(4) 0.055(5) Uani 1 1 d . . . H14F H 0.2458 0.0352 0.4412 0.066 Uiso 1 1 calc R Q . C15F C 0.2603(6) -0.0502(16) 0.4072(4) 0.063(6) Uani 1 1 d . Q . H15F H 0.2836 -0.0028 0.4031 0.075 Uiso 1 1 calc R . . C16F C 0.2486(5) -0.1423(15) 0.3909(3) 0.050(5) Uani 1 1 d . . . H16F H 0.2644 -0.1607 0.3759 0.060 Uiso 1 1 calc R Q . C21F C 0.2359(8) -0.447(2) 0.3804(5) 0.038(8) Uiso 0.50 1 d PG Q 1 C22F C 0.2766(9) -0.426(2) 0.3888(6) 0.059(18) Uiso 0.50 1 d PG Q 1 H22F H 0.2851 -0.3482 0.3931 0.071 Uiso 0.50 1 calc PR Q 1 C23F C 0.3050(9) -0.516(2) 0.3908(6) 0.06(2) Uiso 0.50 1 d PG Q 1 H23F H 0.3330 -0.5015 0.3965 0.075 Uiso 0.50 1 calc PR Q 1 C24F C 0.2927(9) -0.629(2) 0.3844(5) 0.066(11) Uiso 0.50 1 d PG Q 1 H24F H 0.3122 -0.6916 0.3858 0.080 Uiso 0.50 1 calc PR Q 1 C25F C 0.2519(8) -0.651(2) 0.3760(5) 0.068(11) Uiso 0.50 1 d PG Q 1 H25F H 0.2435 -0.7282 0.3717 0.082 Uiso 0.50 1 calc PR Q 1 C26F C 0.2236(7) -0.560(2) 0.3740(5) 0.082(13) Uiso 0.50 1 d PG Q 1 H26F H 0.1956 -0.5749 0.3683 0.098 Uiso 0.50 1 calc PR Q 1 C31F C 0.1475(8) -0.385(2) 0.3839(5) 0.039(10) Uiso 0.50 1 d PG Q 1 C32F C 0.1420(8) -0.449(2) 0.4059(5) 0.060(10) Uiso 0.50 1 d PG Q 1 H32F H 0.1644 -0.4588 0.4183 0.072 Uiso 0.50 1 calc PR Q 1 C33F C 0.1045(9) -0.499(3) 0.4102(6) 0.085(15) Uiso 0.50 1 d PG Q 1 H33F H 0.1006 -0.5433 0.4257 0.102 Uiso 0.50 1 calc PR Q 1 C34F C 0.0725(9) -0.485(3) 0.3926(6) 0.094(15) Uiso 0.50 1 d PG Q 1 H34F H 0.0461 -0.5194 0.3956 0.112 Uiso 0.50 1 calc PR Q 1 C35F C 0.0779(8) -0.421(2) 0.3706(5) 0.077(13) Uiso 0.50 1 d PG Q 1 H35F H 0.0555 -0.4111 0.3582 0.092 Uiso 0.50 1 calc PR Q 1 C36F C 0.1155(8) -0.371(2) 0.3662(5) 0.058(10) Uiso 0.50 1 d PG Q 1 H36F H 0.1193 -0.3267 0.3507 0.069 Uiso 0.50 1 calc PR Q 1 C41F C 0.1981(8) -0.272(2) 0.3445(4) 0.042(9) Uiso 0.50 1 d PG Q 1 C42F C 0.1776(8) -0.168(2) 0.3397(5) 0.061(10) Uiso 0.50 1 d PG Q 1 H42F H 0.1654 -0.1274 0.3537 0.073 Uiso 0.50 1 calc PR Q 1 C43F C 0.1749(8) -0.124(2) 0.3146(5) 0.092(15) Uiso 0.50 1 d PG Q 1 H43F H 0.1607 -0.0522 0.3113 0.110 Uiso 0.50 1 calc PR Q 1 C44F C 0.1926(8) -0.183(2) 0.2943(5) 0.050(10) Uiso 0.50 1 d PG Q 1 H44F H 0.1907 -0.1528 0.2770 0.060 Uiso 0.50 1 calc PR Q 1 C45F C 0.2131(8) -0.287(2) 0.2990(5) 0.072(12) Uiso 0.50 1 d PG Q 1 H45F H 0.2254 -0.3285 0.2850 0.087 Uiso 0.50 1 calc PR Q 1 C46F C 0.2159(8) -0.332(2) 0.3241(5) 0.055(10) Uiso 0.50 1 d PG Q 1 H46F H 0.2300 -0.4037 0.3274 0.066 Uiso 0.50 1 calc PR Q 1 C21" C 0.2438(6) -0.4151(17) 0.3687(3) 0.011(5) Uiso 0.50 1 d PG Q 2 C22" C 0.2702(7) -0.440(2) 0.3902(4) 0.032(12) Uiso 0.50 1 d PG Q 2 H22" H 0.2670 -0.3990 0.4062 0.038 Uiso 0.50 1 calc PR Q 2 C23" C 0.3011(7) -0.524(2) 0.3881(4) 0.041(17) Uiso 0.50 1 d PG Q 2 H23" H 0.3191 -0.5412 0.4028 0.050 Uiso 0.50 1 calc PR Q 2 C24" C 0.3057(6) -0.5839(18) 0.3647(4) 0.036(7) Uiso 0.50 1 d PG Q 2 H24" H 0.3268 -0.6417 0.3633 0.043 Uiso 0.50 1 calc PR Q 2 C25" C 0.2794(6) -0.5591(17) 0.3432(3) 0.029(7) Uiso 0.50 1 d PG Q 2 H25" H 0.2825 -0.6000 0.3271 0.035 Uiso 0.50 1 calc PR Q 2 C26" C 0.2485(6) -0.4747(16) 0.3452(3) 0.037(8) Uiso 0.50 1 d PG Q 2 H26" H 0.2305 -0.4577 0.3306 0.044 Uiso 0.50 1 calc PR Q 2 C31" C 0.1584(5) -0.4058(15) 0.3863(4) 0.021(8) Uiso 0.50 1 d PG Q 2 C32" C 0.1630(5) -0.5253(14) 0.3898(3) 0.020(6) Uiso 0.50 1 d PG Q 2 H32" H 0.1886 -0.5624 0.3857 0.024 Uiso 0.50 1 calc PR Q 2 C33" C 0.1304(5) -0.5909(15) 0.3993(3) 0.021(6) Uiso 0.50 1 d PG Q 2 H33" H 0.1336 -0.6729 0.4017 0.026 Uiso 0.50 1 calc PR Q 2 C34" C 0.0932(5) -0.5369(15) 0.4054(4) 0.030(7) Uiso 0.50 1 d PG Q 2 H34" H 0.0708 -0.5818 0.4119 0.037 Uiso 0.50 1 calc PR Q 2 C35" C 0.0886(6) -0.4174(15) 0.4019(4) 0.033(7) Uiso 0.50 1 d PG Q 2 H35" H 0.0631 -0.3803 0.4060 0.040 Uiso 0.50 1 calc PR Q 2 C36" C 0.1212(6) -0.3518(15) 0.3923(4) 0.024(6) Uiso 0.50 1 d PG Q 2 H36" H 0.1181 -0.2698 0.3899 0.029 Uiso 0.50 1 calc PR Q 2 C41" C 0.1831(6) -0.2627(17) 0.3418(4) 0.028(7) Uiso 0.50 1 d PG Q 2 C42" C 0.2131(6) -0.2147(19) 0.3257(4) 0.042(8) Uiso 0.50 1 d PG Q 2 H42" H 0.2417 -0.2149 0.3313 0.050 Uiso 0.50 1 calc PR Q 2 C43" C 0.2013(7) -0.166(2) 0.3016(4) 0.070(14) Uiso 0.50 1 d PG Q 2 H43" H 0.2217 -0.1336 0.2906 0.084 Uiso 0.50 1 calc PR Q 2 C44" C 0.1594(6) -0.166(2) 0.2934(4) 0.040(8) Uiso 0.50 1 d PG Q 2 H44" H 0.1513 -0.1331 0.2769 0.048 Uiso 0.50 1 calc PR Q 2 C45" C 0.1294(6) -0.2141(18) 0.3094(4) 0.040(8) Uiso 0.50 1 d PG Q 2 H45" H 0.1008 -0.2139 0.3038 0.047 Uiso 0.50 1 calc PR Q 2 C46" C 0.1412(6) -0.2623(17) 0.3336(4) 0.029(7) Uiso 0.50 1 d PG Q 2 H46" H 0.1208 -0.2950 0.3446 0.035 Uiso 0.50 1 calc PR Q 2 Na1 Na 0.3284(3) 0.5340(9) 0.1323(2) 0.106(3) Uiso 1 1 d . . . O111 O 0.2539(6) 0.4670(17) 0.1284(4) 0.118(6) Uiso 1 1 d . . . O112 O 0.3086(14) 0.639(4) 0.1706(9) 0.146(15) Uiso 0.50 1 d P . . Na2 Na 0.5136(2) 0.7144(7) 0.25434(15) 0.063(2) Uiso 1 1 d . . . O211 O 0.4551(6) 0.5687(17) 0.2303(4) 0.017(3) Uiso 0.50 1 d P R 1 O201 O 0.4580(6) 0.5978(17) 0.2254(4) 0.017(3) Uiso 0.50 1 d P R 2 O301 O 0.5153(4) 0.8934(10) 0.2516(2) 0.054(3) Uiso 1 1 d . R . O302 O 0.0708(4) 0.5976(10) 0.0115(2) 0.053(3) Uiso 1 1 d . . . O303 O 0.0846(4) 0.6360(11) -0.0643(2) 0.062(3) Uiso 1 1 d . . . O304 O 0.1081(4) 0.4034(13) -0.0539(3) 0.080(4) Uiso 1 1 d . . . O305 O 0.1508(16) 0.250(5) 0.1262(10) 0.066(15) Uiso 0.25 1 d P . . O306 O 0.2433(14) 0.660(4) 0.1883(9) 0.055(13) Uiso 0.25 1 d P . . O307 O 0.5716(16) 0.443(5) 0.1896(10) 0.070(15) Uiso 0.25 1 d P . . O309 O 0.2201(6) 1.1391(18) 0.0341(4) 0.040(5) Uiso 0.50 1 d P S 1 O310 O 0.1793(13) 1.094(4) 0.0363(8) 0.039(10) Uiso 0.25 1 d P T 2 O311 O 0.2569(15) 1.025(4) 0.0336(9) 0.056(13) Uiso 0.25 1 d P U 2 O312 O 0.0903(5) 0.4341(15) 0.1199(3) 0.026(4) Uiso 0.50 1 d P V 1 O313 O 0.0895(10) 0.478(3) 0.0973(7) 0.022(8) Uiso 0.25 1 d P W 2 O314 O 0.0957(15) 0.541(4) 0.1449(9) 0.059(13) Uiso 0.25 1 d P X 2 O315 O 0.2398(16) 1.114(5) 0.1281(10) 0.067(15) Uiso 0.25 1 d P . . O316 O 0.2395(16) 0.335(5) 0.0790(10) 0.064(14) Uiso 0.25 1 d P . . O317 O 0.4060(19) 0.851(6) 0.1093(12) 0.092(19) Uiso 0.25 1 d P . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Gd1 0.049(3) 0.055(4) 0.0486(7) -0.003(3) 0.0047(14) 0.021(3) Gd1' 0.049(3) 0.055(4) 0.0486(7) -0.003(3) 0.0047(14) 0.021(3) Gd3 0.0333(4) 0.0360(5) 0.0302(4) 0.0001(4) 0.0005(3) 0.0022(4) O31W 0.053(8) 0.059(8) 0.056(8) 0.004(6) 0.007(6) -0.025(6) O32W 0.072(12) 0.126(16) 0.22(2) -0.016(16) 0.043(13) 0.009(11) O33W 0.088(10) 0.049(8) 0.047(8) 0.008(6) 0.016(7) 0.024(7) O34W 0.058(8) 0.067(9) 0.050(8) 0.005(6) 0.007(6) -0.012(7) O35W 0.050(7) 0.033(6) 0.045(7) -0.003(5) 0.001(5) 0.001(5) O36W 0.152(16) 0.094(12) 0.061(10) -0.009(9) 0.003(10) 0.057(11) O37W 0.060(8) 0.071(9) 0.050(7) 0.010(7) -0.002(6) -0.025(7) O38W 0.069(8) 0.039(7) 0.033(6) 0.014(5) -0.001(6) 0.008(6) O1A 0.054(8) 0.062(9) 0.077(9) 0.015(7) 0.005(7) -0.010(7) C11A 0.037(10) 0.023(9) 0.076(14) -0.002(9) 0.017(9) 0.005(8) C12A 0.028(9) 0.022(9) 0.071(12) -0.010(8) 0.005(8) -0.001(7) C13A 0.031(9) 0.045(11) 0.065(12) -0.014(10) 0.005(9) -0.005(8) C14A 0.032(9) 0.029(9) 0.065(12) -0.006(8) 0.007(8) -0.004(7) C15A 0.034(10) 0.042(11) 0.067(13) -0.013(9) -0.018(9) 0.008(8) C16A 0.025(9) 0.023(9) 0.072(13) -0.009(8) -0.003(9) 0.000(7) S1A 0.038(3) 0.071(4) 0.059(3) 0.003(3) 0.006(2) 0.008(2) O11A 0.055(9) 0.183(19) 0.096(12) 0.045(12) 0.024(8) 0.027(11) O12A 0.104(12) 0.055(9) 0.084(11) 0.015(8) 0.015(9) -0.016(8) O13A 0.087(11) 0.100(12) 0.061(9) 0.005(8) 0.000(8) -0.017(9) C1A 0.046(10) 0.023(9) 0.066(12) -0.008(8) -0.002(9) -0.003(7) O2A 0.034(6) 0.042(7) 0.046(7) 0.008(5) 0.010(5) -0.005(5) C21A 0.041(10) 0.036(10) 0.034(9) -0.009(7) 0.015(7) 0.000(8) C22A 0.033(9) 0.032(9) 0.037(9) 0.005(7) 0.004(7) 0.009(7) C23A 0.035(9) 0.018(8) 0.047(10) 0.008(7) -0.001(7) 0.002(7) C24A 0.028(9) 0.051(11) 0.044(10) -0.004(8) 0.000(7) 0.004(8) C25A 0.057(11) 0.022(9) 0.039(10) -0.008(7) 0.005(8) 0.007(8) C26A 0.022(8) 0.030(9) 0.049(10) -0.010(8) 0.008(7) 0.001(7) S2A 0.035(2) 0.038(3) 0.046(3) -0.004(2) 0.0071(19) -0.0009(19) O21A 0.056(8) 0.032(7) 0.094(10) -0.021(6) 0.020(7) -0.014(6) O22A 0.043(7) 0.061(8) 0.050(8) 0.003(6) 0.006(6) 0.013(6) O23A 0.023(6) 0.060(8) 0.059(8) 0.011(6) 0.004(5) 0.006(5) C2A 0.033(9) 0.044(10) 0.037(9) 0.008(8) 0.003(7) -0.004(8) O3A 0.035(6) 0.041(7) 0.071(8) -0.014(6) 0.010(6) -0.004(5) C31A 0.034(9) 0.027(9) 0.048(10) 0.011(7) 0.016(8) 0.013(7) C32A 0.030(9) 0.031(9) 0.034(9) 0.003(7) -0.001(7) 0.005(7) C33A 0.040(10) 0.031(9) 0.044(10) -0.002(8) 0.001(8) -0.012(8) C34A 0.023(8) 0.035(9) 0.044(10) 0.002(8) 0.009(7) -0.001(7) C35A 0.030(9) 0.035(10) 0.043(10) 0.003(8) 0.004(7) -0.003(7) C36A 0.033(9) 0.019(8) 0.046(10) 0.011(7) 0.012(7) 0.006(7) S3A 0.031(2) 0.052(3) 0.069(3) -0.009(2) 0.008(2) 0.004(2) O31A 0.056(8) 0.034(7) 0.085(9) -0.010(6) 0.026(7) 0.002(6) O32A 0.032(8) 0.20(2) 0.152(16) -0.108(15) -0.022(9) 0.039(10) O33A 0.117(13) 0.067(10) 0.124(13) 0.033(9) 0.101(11) 0.020(9) C3A 0.039(9) 0.025(9) 0.049(10) -0.005(8) 0.003(8) -0.005(7) O4A 0.027(6) 0.034(7) 0.090(10) 0.000(6) -0.003(6) 0.005(5) C41A 0.028(9) 0.030(10) 0.054(11) -0.009(8) -0.003(8) 0.000(7) C42A 0.040(10) 0.025(10) 0.078(14) 0.004(9) -0.013(9) -0.013(8) C43A 0.071(15) 0.042(13) 0.12(2) 0.024(13) -0.055(14) -0.012(11) C44A 0.070(13) 0.045(13) 0.063(13) 0.005(10) -0.011(10) -0.017(11) C45A 0.058(12) 0.035(10) 0.068(13) -0.007(10) 0.005(10) 0.000(9) C46A 0.029(9) 0.026(9) 0.059(12) 0.004(8) 0.002(8) -0.003(7) S4A 0.157(7) 0.077(5) 0.070(4) 0.012(4) -0.032(5) -0.029(5) O41A 0.26(3) 0.098(15) 0.065(11) -0.025(10) -0.012(13) 0.042(16) O42A 0.44(5) 0.25(3) 0.069(14) -0.021(16) 0.05(2) -0.26(3) O43A 0.25(3) 0.25(3) 0.14(2) -0.08(2) -0.12(2) 0.08(3) C4A 0.037(11) 0.053(13) 0.101(17) 0.000(11) -0.006(10) 0.001(9) O1B 0.076(10) 0.104(12) 0.050(8) 0.026(8) -0.013(7) -0.016(9) C11B 0.054(11) 0.052(12) 0.043(11) 0.003(9) -0.007(9) 0.000(9) C12B 0.056(11) 0.031(10) 0.044(10) -0.014(8) 0.001(9) 0.007(9) C13B 0.079(14) 0.027(10) 0.035(10) -0.016(8) 0.010(9) -0.001(9) C14B 0.050(12) 0.068(13) 0.032(10) -0.013(9) 0.003(8) -0.002(10) C15B 0.067(13) 0.056(12) 0.032(10) -0.017(9) -0.006(9) 0.000(10) C16B 0.078(14) 0.039(10) 0.030(9) -0.012(8) -0.013(9) 0.005(10) S1B 0.063(3) 0.069(4) 0.051(3) -0.008(3) -0.003(3) -0.007(3) O11B 0.066(9) 0.066(9) 0.062(9) -0.007(7) 0.009(7) 0.001(7) O12B 0.121(13) 0.055(10) 0.097(12) -0.021(8) 0.018(10) -0.012(9) O13B 0.059(10) 0.145(15) 0.092(12) 0.040(11) -0.012(8) -0.004(10) C1B 0.049(11) 0.051(11) 0.039(10) -0.013(8) 0.003(8) 0.015(9) O2B 0.067(8) 0.071(9) 0.025(6) 0.001(6) 0.009(6) -0.015(7) C21B 0.035(9) 0.060(12) 0.016(8) -0.002(8) 0.013(7) 0.001(8) C22B 0.021(8) 0.051(11) 0.043(10) 0.011(8) 0.002(7) -0.003(7) C23B 0.025(8) 0.045(10) 0.028(9) 0.005(7) -0.002(6) 0.001(7) C24B 0.043(10) 0.044(10) 0.018(8) -0.002(7) 0.007(7) 0.006(8) C25B 0.039(9) 0.042(10) 0.039(10) -0.003(8) 0.004(8) 0.006(8) C26B 0.047(10) 0.059(12) 0.021(9) -0.006(8) -0.008(7) 0.013(9) S2B 0.045(2) 0.032(2) 0.027(2) -0.0005(18) 0.0000(17) 0.0018(19) O21B 0.140(13) 0.042(7) 0.022(6) -0.012(5) -0.007(7) -0.012(8) O22B 0.22(2) 0.113(13) 0.029(7) 0.009(8) 0.015(10) 0.108(14) O23B 0.092(12) 0.25(2) 0.035(8) -0.003(11) 0.008(8) -0.102(14) C2B 0.037(10) 0.062(12) 0.047(11) 0.008(9) -0.002(8) -0.014(9) O3B 0.072(9) 0.100(11) 0.033(7) 0.004(7) 0.001(6) 0.016(8) C31B 0.057(11) 0.052(12) 0.027(9) 0.010(8) -0.005(8) -0.004(9) C32B 0.056(11) 0.039(10) 0.023(9) 0.015(7) -0.009(8) -0.017(8) C33B 0.060(11) 0.035(10) 0.039(10) 0.023(8) -0.006(9) -0.010(8) C34B 0.068(12) 0.025(9) 0.034(9) 0.007(7) -0.015(8) 0.000(8) C35B 0.072(13) 0.045(11) 0.030(10) 0.003(8) -0.023(9) -0.021(10) C36B 0.056(12) 0.033(10) 0.052(12) 0.011(9) 0.003(9) -0.027(9) S3B 0.101(4) 0.042(3) 0.036(3) 0.002(2) -0.021(3) 0.006(3) O31B 0.077(9) 0.042(7) 0.045(7) 0.003(6) -0.009(6) -0.002(6) O32B 0.119(13) 0.134(14) 0.039(8) -0.018(8) -0.021(8) 0.083(11) O33B 0.172(16) 0.043(8) 0.072(10) 0.012(7) -0.047(10) -0.033(10) C3B 0.085(14) 0.046(11) 0.028(9) 0.015(8) 0.000(9) -0.007(10) O4B 0.080(10) 0.086(10) 0.030(7) -0.013(7) 0.005(7) 0.004(8) C41B 0.058(12) 0.069(14) 0.021(9) -0.007(9) -0.001(8) -0.012(11) C42B 0.071(14) 0.050(12) 0.028(10) 0.003(8) -0.010(9) 0.004(10) C43B 0.076(15) 0.041(12) 0.073(14) -0.003(10) -0.031(12) -0.012(11) C44B 0.052(12) 0.072(15) 0.057(13) 0.007(11) 0.001(10) -0.005(11) C45B 0.069(13) 0.041(10) 0.033(9) 0.002(8) -0.005(9) -0.008(10) C46B 0.065(13) 0.060(13) 0.015(8) 0.007(8) -0.006(8) -0.001(10) S4B 0.065(4) 0.109(5) 0.097(5) -0.020(4) 0.007(3) -0.003(4) O41B 0.073(12) 0.17(2) 0.18(2) -0.070(16) 0.034(12) -0.046(13) O42B 0.096(14) 0.17(2) 0.18(2) 0.057(17) -0.004(14) 0.039(14) O43B 0.091(12) 0.20(2) 0.059(10) -0.029(12) 0.035(9) -0.019(13) C4B 0.088(15) 0.059(13) 0.034(10) -0.007(9) -0.016(10) -0.004(11) P1D 0.027(2) 0.035(2) 0.035(2) -0.0004(19) -0.0018(16) -0.0041(18) C11D 0.023(8) 0.028(9) 0.052(11) 0.007(8) 0.001(7) 0.001(7) C12D 0.036(10) 0.020(8) 0.061(11) 0.012(8) -0.008(8) -0.002(7) C13D 0.030(10) 0.043(11) 0.071(13) 0.005(10) -0.014(9) -0.011(8) C14D 0.036(10) 0.022(9) 0.101(16) -0.006(10) 0.016(10) -0.016(8) C15D 0.061(13) 0.048(12) 0.049(11) -0.011(9) 0.006(10) -0.019(10) C16D 0.030(10) 0.065(13) 0.063(13) -0.005(10) 0.010(9) -0.004(9) C21D 0.029(8) 0.030(9) 0.039(9) 0.002(7) -0.008(7) 0.006(7) C22D 0.033(9) 0.023(8) 0.040(10) 0.006(7) 0.006(7) 0.000(7) C23D 0.038(9) 0.041(11) 0.041(10) 0.008(8) 0.004(8) 0.005(8) C24D 0.056(11) 0.037(10) 0.027(9) -0.006(8) -0.001(8) 0.007(8) C25D 0.064(12) 0.026(9) 0.036(10) -0.005(7) -0.007(8) -0.008(8) C26D 0.057(11) 0.036(10) 0.034(10) 0.008(8) 0.005(8) -0.002(8) C31D 0.042(10) 0.038(9) 0.026(9) 0.003(7) -0.018(7) -0.002(8) C32D 0.041(10) 0.034(10) 0.052(11) 0.012(8) -0.007(8) 0.001(8) C33D 0.078(14) 0.043(12) 0.062(13) 0.010(10) -0.020(11) 0.014(10) C34D 0.103(17) 0.035(11) 0.050(12) 0.012(9) -0.017(12) -0.005(11) C35D 0.102(17) 0.037(11) 0.046(12) 0.002(9) 0.010(11) -0.006(11) C36D 0.061(12) 0.032(10) 0.038(10) -0.014(8) 0.000(9) 0.000(8) C41D 0.021(8) 0.040(10) 0.035(9) 0.000(7) 0.001(6) -0.002(7) C42D 0.029(9) 0.061(12) 0.044(10) -0.005(9) -0.003(8) -0.002(8) C43D 0.020(9) 0.098(17) 0.045(11) -0.016(11) 0.003(8) -0.007(10) C44D 0.063(14) 0.063(14) 0.052(12) -0.015(10) 0.001(10) -0.037(11) C45D 0.081(15) 0.046(12) 0.046(11) 0.008(9) -0.012(10) -0.020(11) C46D 0.044(10) 0.049(12) 0.048(11) 0.001(9) -0.002(8) -0.017(9) P1E 0.036(2) 0.046(3) 0.035(2) 0.001(2) 0.0012(18) 0.008(2) C11E 0.048(10) 0.043(10) 0.024(9) 0.001(7) -0.007(7) 0.004(8) C12E 0.070(13) 0.031(10) 0.045(11) 0.004(8) -0.005(9) 0.017(9) C13E 0.108(18) 0.041(12) 0.045(12) -0.002(9) -0.001(11) 0.038(12) C14E 0.087(16) 0.026(10) 0.072(15) -0.003(10) -0.024(12) -0.006(10) C15E 0.066(14) 0.072(15) 0.072(15) -0.014(12) 0.001(12) -0.010(12) C16E 0.050(12) 0.071(14) 0.053(12) -0.017(10) 0.007(9) -0.018(10) P1F 0.032(2) 0.033(2) 0.037(2) -0.0048(18) -0.0029(18) 0.0034(18) C11F 0.030(8) 0.024(8) 0.051(10) -0.007(8) -0.014(7) 0.012(7) C12F 0.054(11) 0.041(10) 0.022(8) -0.001(7) -0.011(8) 0.010(8) C13F 0.047(11) 0.056(12) 0.038(10) -0.010(9) -0.008(8) 0.019(10) C14F 0.046(12) 0.051(12) 0.068(13) -0.029(10) -0.007(10) 0.021(10) C15F 0.057(12) 0.046(12) 0.084(15) -0.024(11) -0.013(11) -0.015(10) C16F 0.041(10) 0.055(12) 0.055(11) -0.039(9) 0.006(8) -0.020(9) _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 Gd1 O16W 1.78(4) . ? Gd1 O11B 2.298(16) . ? Gd1 O11A 2.298(19) . ? Gd1 O13W 2.38(3) . ? Gd1 O15W 2.39(4) . ? Gd1 O14W 2.44(3) . ? Gd1 O12W 2.47(3) . ? Gd1 O11W 2.56(3) . ? Gd1' O1W2 2.25(3) . ? Gd1' O1W5 2.29(4) . ? Gd1' O11A 2.312(18) . ? Gd1' O1W3 2.37(3) . ? Gd1' O1W4 2.42(3) . ? Gd1' O11B 2.456(16) . ? Gd1' O1W1 2.68(4) . ? Gd1' O1W6 2.78(4) . ? Gd2 O11C 2.11(2) . ? Gd2 O22W 2.15(4) . ? Gd2 O24W 2.29(3) . ? Gd2 O23W 2.47(4) . ? Gd2 O21W 2.50(5) . ? Gd2 O25W 2.60(5) . ? Gd2 O26W 2.61(4) . ? Gd2 Cl2 2.648(10) . ? Gd2' Cl2' 2.094(10) . ? Gd2' O2W2 2.19(4) . ? Gd2' O11C 2.36(2) . ? Gd2' O2W4 2.36(3) . ? Gd2' O2W5 2.38(5) . ? Gd2' O2W3 2.44(4) . ? Gd2' O2W6 2.46(4) . ? Gd2' O2W1 2.48(5) . ? Gd3 O31B 2.385(11) . ? Gd3 O35W 2.420(10) . ? Gd3 O32W 2.429(17) . ? Gd3 O38W 2.432(10) . ? Gd3 O36W 2.470(14) . ? Gd3 O31W 2.471(11) . ? Gd3 O34W 2.471(11) . ? Gd3 O37W 2.479(12) . ? Gd3 O33W 2.551(12) . ? O1A C11A 1.36(2) . ? C11A C16A 1.39(2) . ? C11A C12A 1.41(2) . ? C12A C13A 1.38(2) . ? C12A C1A 1.53(2) . ? C13A C14A 1.37(2) . ? C14A C15A 1.41(2) . ? C14A S1A 1.755(17) . ? C15A C16A 1.36(2) . ? C16A C4A 1.51(2) . ? S1A O13A 1.407(14) . ? S1A O12A 1.419(15) . ? S1A O11A 1.439(15) . ? O13A Na1 2.502(18) . ? C1A C26A 1.52(2) . ? O2A C21A 1.374(17) . ? C21A C26A 1.38(2) . ? C21A C22A 1.38(2) . ? C22A C23A 1.37(2) . ? C22A C2A 1.54(2) . ? C23A C24A 1.39(2) . ? C24A C25A 1.41(2) . ? C24A S2A 1.769(16) . ? C25A C26A 1.38(2) . ? S2A O22A 1.432(12) . ? S2A O23A 1.446(11) . ? S2A O21A 1.461(11) . ? C2A C36A 1.49(2) . ? O3A C31A 1.370(17) . ? C31A C36A 1.38(2) . ? C31A C32A 1.40(2) . ? C32A C33A 1.35(2) . ? C32A C3A 1.55(2) . ? C33A C34A 1.41(2) . ? C34A C35A 1.38(2) . ? C34A S3A 1.737(15) . ? C35A C36A 1.40(2) . ? S3A O33A 1.413(14) . ? S3A O32A 1.433(14) . ? S3A O31A 1.436(12) . ? C3A C46A 1.51(2) . ? O4A C41A 1.329(19) . ? C41A C42A 1.39(2) . ? C41A C46A 1.40(2) . ? C42A C43A 1.38(3) . ? C42A C4A 1.53(2) . ? C43A C44A 1.37(3) . ? C44A C45A 1.43(3) . ? C44A S4A 1.76(2) . ? C45A C46A 1.38(2) . ? S4A O41A 1.367(19) . ? S4A O42A 1.38(2) . ? S4A O43A 1.45(3) . ? O41A Na1 2.29(2) 1_565 ? O1B C11B 1.36(2) . ? C11B C16B 1.38(2) . ? C11B C12B 1.43(2) . ? C12B C13B 1.37(2) . ? C12B C1B 1.51(2) . ? C13B C14B 1.39(2) . ? C14B C15B 1.35(2) . ? C14B S1B 1.746(19) . ? C15B C16B 1.40(2) . ? C16B C4B 1.51(2) . ? S1B O11B 1.436(13) . ? S1B O13B 1.437(15) . ? S1B O12B 1.476(15) . ? C1B C26B 1.54(2) . ? O2B C21B 1.328(17) . ? C21B C22B 1.39(2) . ? C21B C26B 1.43(2) . ? C22B C23B 1.40(2) . ? C22B C2B 1.54(2) . ? C23B C24B 1.37(2) . ? C24B C25B 1.39(2) . ? C24B S2B 1.751(14) . ? C25B C26B 1.33(2) . ? S2B O22B 1.412(14) . ? S2B O23B 1.423(14) . ? S2B O21B 1.440(11) . ? C2B C36B 1.50(2) . ? O3B C31B 1.39(2) . ? C31B C32B 1.39(2) . ? C31B C36B 1.41(2) . ? C32B C33B 1.39(2) . ? C32B C3B 1.52(2) . ? C33B C34B 1.40(2) . ? C34B C35B 1.38(2) . ? C34B S3B 1.728(17) . ? C35B C36B 1.41(2) . ? S3B O32B 1.403(13) . ? S3B O31B 1.453(12) . ? S3B O33B 1.508(15) . ? C3B C46B 1.54(2) . ? O4B C41B 1.35(2) . ? C41B C46B 1.37(2) . ? C41B C42B 1.39(2) . ? C42B C43B 1.36(3) . ? C42B C4B 1.51(2) . ? C43B C44B 1.42(3) . ? C44B C45B 1.38(2) . ? C44B S4B 1.76(2) . ? C45B C46B 1.38(2) . ? S4B O43B 1.448(16) . ? S4B O41B 1.466(19) . ? S4B O42B 1.48(2) . ? O1C C11C 1.39(3) . ? C11C C12C 1.34(3) . ? C11C C16C 1.45(3) . ? C12C C13C 1.33(3) . ? C12C C1C 1.56(3) . ? C13C C14C 1.34(4) . ? C14C C15C 1.38(4) . ? C14C S1C 1.82(3) . ? C15C C16C 1.29(4) . ? C16C C4C 1.55(4) . ? S1C O12C 1.34(4) . ? S1C O11C 1.49(2) . ? S1C O13C 1.59(4) . ? C1C C26C 1.55(3) . ? O2C C21C 1.36(3) . ? C21C C26C 1.31(3) . ? C21C C22C 1.40(3) . ? C22C C23C 1.33(3) . ? C22C C2C 1.52(3) . ? C23C C24C 1.32(3) . ? C24C C25C 1.45(4) . ? C24C S2C 1.90(4) . ? C25C C26C 1.34(3) . ? S2C O23C 1.41(3) . ? S2C O22C 1.41(3) . ? S2C O21C 1.41(3) . ? O23C Na2 2.12(3) 2_645 ? C2C C36C 1.51(3) . ? O3C C31C 1.31(3) . ? C31C C32C 1.30(3) . ? C31C C36C 1.47(3) . ? C32C C33C 1.37(3) . ? C32C C3C 1.50(4) . ? C33C C34C 1.45(3) . ? C34C C35C 1.38(3) . ? C34C S3C 1.75(3) . ? C35C C36C 1.28(3) . ? S3C O33' 1.457(19) . ? S3C O31C 1.462(18) . ? S3C O32C 1.464(18) . ? S3C O32' 1.464(18) . ? S3C O33C 1.465(18) . ? S3C O31' 1.468(18) . ? O32C Na1 2.65(4) . ? O32' Na1 2.24(2) . ? C3C C46C 1.58(4) . ? O4C C41C 1.32(3) . ? C41C C46C 1.35(3) . ? C41C C42C 1.43(3) . ? C42C C43C 1.35(3) . ? C42C C4C 1.53(4) . ? C43C C44C 1.36(3) . ? C44C C45C 1.48(3) . ? C44C S4C 1.70(3) . ? C45C C46C 1.31(3) . ? S4C O41C 1.47(3) . ? S4C O42C 1.50(5) . ? S4C O43C 1.50(3) . ? O43C Na2 2.25(4) . ? P1D C41D 1.788(15) . ? P1D C21D 1.793(16) . ? P1D C11D 1.798(15) . ? P1D C31D 1.809(16) . ? C11D C16D 1.37(2) . ? C11D C12D 1.41(2) . ? C12D C13D 1.38(2) . ? C13D C14D 1.40(2) . ? C14D C15D 1.40(2) . ? C15D C16D 1.39(2) . ? C21D C22D 1.39(2) . ? C21D C26D 1.41(2) . ? C22D C23D 1.36(2) . ? C23D C24D 1.43(2) . ? C24D C25D 1.37(2) . ? C25D C26D 1.36(2) . ? C31D C36D 1.39(2) . ? C31D C32D 1.40(2) . ? C32D C33D 1.41(2) . ? C33D C34D 1.41(3) . ? C34D C35D 1.34(3) . ? C35D C36D 1.41(2) . ? C41D C42D 1.39(2) . ? C41D C46D 1.41(2) . ? C42D C43D 1.38(2) . ? C43D C44D 1.38(3) . ? C44D C45D 1.38(3) . ? C45D C46D 1.38(2) . ? P1E C32E 1.69(2) . ? P1E C41' 1.763(19) . ? P1E C21' 1.779(19) . ? P1E C41E 1.80(2) . ? P1E C11E 1.812(16) . ? P1E C21E 1.81(2) . ? P1E C31' 1.884(18) . ? C11E C12E 1.38(2) . ? C11E C16E 1.38(2) . ? C12E C13E 1.39(2) . ? C13E C14E 1.38(3) . ? C14E C15E 1.41(3) . ? C15E C16E 1.37(2) . ? C21E C22E 1.396(17) . ? C21E C26E 1.396(17) . ? C22E C23E 1.396(17) . ? C23E C24E 1.396(17) . ? C24E C25E 1.396(18) . ? C25E C26E 1.396(17) . ? C31E C32E 1.376(15) . ? C31E C36E 1.376(15) . ? C32E C33E 1.376(15) . ? C33E C34E 1.376(15) . ? C34E C35E 1.376(15) . ? C35E C36E 1.376(16) . ? C41E C42E 1.342(17) . ? C41E C46E 1.343(17) . ? C42E C43E 1.342(17) . ? C43E C44E 1.342(17) . ? C44E C45E 1.342(17) . ? C45E C46E 1.342(17) . ? C21' C22' 1.387(13) . ? C21' C26' 1.387(13) . ? C22' C23' 1.387(13) . ? C23' C24' 1.387(13) . ? C24' C25' 1.387(13) . ? C25' C26' 1.387(13) . ? C31' C32' 1.380(13) . ? C31' C36' 1.380(13) . ? C32' C33' 1.379(13) . ? C33' C34' 1.380(13) . ? C34' C35' 1.379(13) . ? C35' C36' 1.380(13) . ? C41' C42' 1.375(14) . ? C41' C46' 1.375(14) . ? C42' C43' 1.375(14) . ? C43' C44' 1.375(14) . ? C44' C45' 1.375(14) . ? C45' C46' 1.375(14) . ? P1F C41F 1.66(2) . ? P1F C31" 1.707(17) . ? P1F C11F 1.807(15) . ? P1F C21" 1.808(18) . ? P1F C21F 1.85(2) . ? P1F C31F 1.86(2) . ? P1F C41" 1.887(19) . ? C11F C16F 1.38(2) . ? C11F C12F 1.41(2) . ? C12F C13F 1.38(2) . ? C13F C14F 1.33(2) . ? C14F C15F 1.41(3) . ? C15F C16F 1.38(2) . ? C21F C22F 1.382(18) . ? C21F C26F 1.382(17) . ? C22F C23F 1.382(17) . ? C23F C24F 1.382(18) . ? C24F C25F 1.382(18) . ? C25F C26F 1.382(17) . ? C31F C32F 1.353(17) . ? C31F C36F 1.353(17) . ? C32F C33F 1.353(17) . ? C33F C34F 1.353(17) . ? C34F C35F 1.352(17) . ? C35F C36F 1.353(17) . ? C41F C42F 1.376(16) . ? C41F C46F 1.376(16) . ? C42F C43F 1.375(16) . ? C43F C44F 1.376(16) . ? C44F C45F 1.376(16) . ? C45F C46F 1.376(16) . ? C21" C22" 1.388(13) . ? C21" C26" 1.389(13) . ? C22" C23" 1.388(13) . ? C23" C24" 1.388(13) . ? C24" C25" 1.389(13) . ? C25" C26" 1.388(13) . ? C31" C36" 1.385(12) . ? C31" C32" 1.385(12) . ? C32" C33" 1.385(12) . ? C33" C34" 1.385(12) . ? C34" C35" 1.385(12) . ? C35" C36" 1.385(12) . ? C41" C42" 1.392(14) . ? C41" C46" 1.393(14) . ? C42" C43" 1.392(14) . ? C43" C44" 1.393(14) . ? C44" C45" 1.393(14) . ? C45" C46" 1.393(14) . ? Na1 O41A 2.29(2) 1_545 ? Na1 O112 2.39(5) . ? Na1 O111 2.51(2) . ? Na2 O301 2.051(14) . ? Na2 O23C 2.12(3) 2_655 ? Na2 O201 2.64(2) . ? Na2 O211 2.77(2) . ? 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 O16W Gd1 O11B 92.6(13) . . ? O16W Gd1 O11A 87.7(12) . . ? O11B Gd1 O11A 141.5(7) . . ? O16W Gd1 O13W 69.1(14) . . ? O11B Gd1 O13W 144.4(9) . . ? O11A Gd1 O13W 70.5(8) . . ? O16W Gd1 O15W 124.8(14) . . ? O11B Gd1 O15W 73.1(10) . . ? O11A Gd1 O15W 75.3(11) . . ? O13W Gd1 O15W 142.5(12) . . ? O16W Gd1 O14W 146.3(15) . . ? O11B Gd1 O14W 118.7(9) . . ? O11A Gd1 O14W 75.6(10) . . ? O13W Gd1 O14W 77.7(10) . . ? O15W Gd1 O14W 79.5(12) . . ? O16W Gd1 O12W 106.8(12) . . ? O11B Gd1 O12W 70.2(8) . . ? O11A Gd1 O12W 145.7(9) . . ? O13W Gd1 O12W 85.7(10) . . ? O15W Gd1 O12W 116.7(11) . . ? O14W Gd1 O12W 75.5(11) . . ? O16W Gd1 O11W 55.9(9) . . ? O11B Gd1 O11W 74.4(10) . . ? O11A Gd1 O11W 133.7(10) . . ? O13W Gd1 O11W 70.0(12) . . ? O15W Gd1 O11W 147.4(14) . . ? O14W Gd1 O11W 117.8(12) . . ? O12W Gd1 O11W 50.9(6) . . ? O1W2 Gd1' O1W5 99.3(12) . . ? O1W2 Gd1' O11A 153.8(10) . . ? O1W5 Gd1' O11A 83.9(11) . . ? O1W2 Gd1' O1W3 85.2(11) . . ? O1W5 Gd1' O1W3 144.9(12) . . ? O11A Gd1' O1W3 77.9(8) . . ? O1W2 Gd1' O1W4 89.5(11) . . ? O1W5 Gd1' O1W4 71.4(12) . . ? O11A Gd1' O1W4 66.8(10) . . ? O1W3 Gd1' O1W4 73.9(10) . . ? O1W2 Gd1' O11B 74.4(9) . . ? O1W5 Gd1' O11B 75.3(11) . . ? O11A Gd1' O11B 131.0(7) . . ? O1W3 Gd1' O11B 138.4(8) . . ? O1W4 Gd1' O11B 139.8(9) . . ? O1W2 Gd1' O1W1 90.2(13) . . ? O1W5 Gd1' O1W1 135.6(14) . . ? O11A Gd1' O1W1 105.7(11) . . ? O1W3 Gd1' O1W1 78.8(12) . . ? O1W4 Gd1' O1W1 152.6(13) . . ? O11B Gd1' O1W1 65.7(10) . . ? O1W2 Gd1' O1W6 139.1(12) . . ? O1W5 Gd1' O1W6 88.7(12) . . ? O11A Gd1' O1W6 66.5(9) . . ? O1W3 Gd1' O1W6 110.6(11) . . ? O1W4 Gd1' O1W6 130.6(12) . . ? O11B Gd1' O1W6 69.1(8) . . ? O1W1 Gd1' O1W6 58.6(12) . . ? O11C Gd2 O22W 83(2) . . ? O11C Gd2 O24W 107.7(13) . . ? O22W Gd2 O24W 125(2) . . ? O11C Gd2 O23W 78.5(18) . . ? O22W Gd2 O23W 64(3) . . ? O24W Gd2 O23W 66.4(19) . . ? O11C Gd2 O21W 68(2) . . ? O22W Gd2 O21W 85(3) . . ? O24W Gd2 O21W 149(2) . . ? O23W Gd2 O21W 137(3) . . ? O11C Gd2 O25W 67.3(15) . . ? O22W Gd2 O25W 150(2) . . ? O24W Gd2 O25W 71.4(17) . . ? O23W Gd2 O25W 113(2) . . ? O21W Gd2 O25W 79(2) . . ? O11C Gd2 O26W 148.1(13) . . ? O22W Gd2 O26W 123(2) . . ? O24W Gd2 O26W 43.6(15) . . ? O23W Gd2 O26W 95.9(18) . . ? O21W Gd2 O26W 127(2) . . ? O25W Gd2 O26W 86.7(15) . . ? O11C Gd2 Cl2 137.7(7) . . ? O22W Gd2 Cl2 77(2) . . ? O24W Gd2 Cl2 58.5(11) . . ? O23W Gd2 Cl2 59.2(17) . . ? O21W Gd2 Cl2 144.7(18) . . ? O25W Gd2 Cl2 128.3(13) . . ? O26W Gd2 Cl2 48.6(6) . . ? Cl2' Gd2' O2W2 61.8(19) . . ? Cl2' Gd2' O11C 138.9(6) . . ? O2W2 Gd2' O11C 88.6(19) . . ? Cl2' Gd2' O2W4 110.9(11) . . ? O2W2 Gd2' O2W4 144(2) . . ? O11C Gd2' O2W4 75.9(12) . . ? Cl2' Gd2' O2W5 123.7(15) . . ? O2W2 Gd2' O2W5 142(2) . . ? O11C Gd2' O2W5 97.3(15) . . ? O2W4 Gd2' O2W5 73.5(18) . . ? Cl2' Gd2' O2W3 66.2(17) . . ? O2W2 Gd2' O2W3 78(3) . . ? O11C Gd2' O2W3 81.1(17) . . ? O2W4 Gd2' O2W3 68(2) . . ? O2W5 Gd2' O2W3 140(2) . . ? Cl2' Gd2' O2W6 57.1(8) . . ? O2W2 Gd2' O2W6 67(2) . . ? O11C Gd2' O2W6 138.9(12) . . ? O2W4 Gd2' O2W6 141.9(16) . . ? O2W5 Gd2' O2W6 84.5(18) . . ? O2W3 Gd2' O2W6 122.3(19) . . ? Cl2' Gd2' O2W1 110.8(18) . . ? O2W2 Gd2' O2W1 67(3) . . ? O11C Gd2' O2W1 79(2) . . ? O2W4 Gd2' O2W1 137(2) . . ? O2W5 Gd2' O2W1 76(2) . . ? O2W3 Gd2' O2W1 140(3) . . ? O2W6 Gd2' O2W1 62(2) . . ? O31B Gd3 O35W 81.7(4) . . ? O31B Gd3 O32W 91.1(7) . . ? O35W Gd3 O32W 140.2(5) . . ? O31B Gd3 O38W 136.0(4) . . ? O35W Gd3 O38W 77.5(4) . . ? O32W Gd3 O38W 81.2(6) . . ? O31B Gd3 O36W 140.3(4) . . ? O35W Gd3 O36W 137.0(4) . . ? O32W Gd3 O36W 65.0(7) . . ? O38W Gd3 O36W 74.0(5) . . ? O31B Gd3 O31W 69.5(4) . . ? O35W Gd3 O31W 69.3(4) . . ? O32W Gd3 O31W 71.5(6) . . ? O38W Gd3 O31W 67.0(4) . . ? O36W Gd3 O31W 124.7(5) . . ? O31B Gd3 O34W 72.7(4) . . ? O35W Gd3 O34W 73.1(4) . . ? O32W Gd3 O34W 141.6(6) . . ? O38W Gd3 O34W 134.4(4) . . ? O36W Gd3 O34W 105.9(5) . . ? O31W Gd3 O34W 129.4(4) . . ? O31B Gd3 O37W 137.7(4) . . ? O35W Gd3 O37W 74.2(4) . . ? O32W Gd3 O37W 129.2(6) . . ? O38W Gd3 O37W 71.6(4) . . ? O36W Gd3 O37W 66.6(5) . . ? O31W Gd3 O37W 129.2(4) . . ? O34W Gd3 O37W 67.3(4) . . ? O31B Gd3 O33W 74.8(4) . . ? O35W Gd3 O33W 140.2(4) . . ? O32W Gd3 O33W 72.7(6) . . ? O38W Gd3 O33W 140.4(4) . . ? O36W Gd3 O33W 68.2(4) . . ? O31W Gd3 O33W 128.0(4) . . ? O34W Gd3 O33W 69.5(4) . . ? O37W Gd3 O33W 102.6(4) . . ? O1A C11A C16A 120.1(15) . . ? O1A C11A C12A 118.4(17) . . ? C16A C11A C12A 121.3(16) . . ? C13A C12A C11A 117.4(16) . . ? C13A C12A C1A 120.0(14) . . ? C11A C12A C1A 122.6(16) . . ? C14A C13A C12A 122.1(15) . . ? C13A C14A C15A 118.8(16) . . ? C13A C14A S1A 120.3(13) . . ? C15A C14A S1A 120.9(14) . . ? C16A C15A C14A 120.9(16) . . ? C15A C16A C11A 119.4(15) . . ? C15A C16A C4A 121.1(17) . . ? C11A C16A C4A 119.5(17) . . ? O13A S1A O12A 113.6(10) . . ? O13A S1A O11A 111.9(10) . . ? O12A S1A O11A 110.1(11) . . ? O13A S1A C14A 108.0(9) . . ? O12A S1A C14A 106.4(8) . . ? O11A S1A C14A 106.4(9) . . ? S1A O11A Gd1 158.0(13) . . ? S1A O11A Gd1' 162.8(11) . . ? Gd1 O11A Gd1' 12.0(3) . . ? S1A O13A Na1 121.6(9) . . ? C26A C1A C12A 108.8(13) . . ? O2A C21A C26A 118.6(14) . . ? O2A C21A C22A 118.8(14) . . ? C26A C21A C22A 122.6(14) . . ? C23A C22A C21A 119.5(14) . . ? C23A C22A C2A 118.5(13) . . ? C21A C22A C2A 121.9(14) . . ? C22A C23A C24A 119.7(14) . . ? C23A C24A C25A 119.6(14) . . ? C23A C24A S2A 121.2(12) . . ? C25A C24A S2A 119.2(13) . . ? C26A C25A C24A 120.5(15) . . ? C25A C26A C21A 118.0(14) . . ? C25A C26A C1A 119.2(14) . . ? C21A C26A C1A 122.8(14) . . ? O22A S2A O23A 111.5(7) . . ? O22A S2A O21A 112.8(8) . . ? O23A S2A O21A 112.7(8) . . ? O22A S2A C24A 106.4(7) . . ? O23A S2A C24A 106.8(7) . . ? O21A S2A C24A 106.1(7) . . ? C36A C2A C22A 110.8(12) . . ? O3A C31A C36A 117.9(14) . . ? O3A C31A C32A 120.2(14) . . ? C36A C31A C32A 121.9(14) . . ? C33A C32A C31A 119.0(14) . . ? C33A C32A C3A 120.5(14) . . ? C31A C32A C3A 120.6(13) . . ? C32A C33A C34A 122.3(15) . . ? C35A C34A C33A 116.7(14) . . ? C35A C34A S3A 122.0(11) . . ? C33A C34A S3A 121.3(12) . . ? C34A C35A C36A 123.0(14) . . ? C31A C36A C35A 117.1(15) . . ? C31A C36A C2A 122.7(13) . . ? C35A C36A C2A 120.0(14) . . ? O33A S3A O32A 110.4(12) . . ? O33A S3A O31A 110.4(9) . . ? O32A S3A O31A 114.5(11) . . ? O33A S3A C34A 107.4(8) . . ? O32A S3A C34A 107.2(8) . . ? O31A S3A C34A 106.5(7) . . ? C46A C3A C32A 115.9(12) . . ? O4A C41A C42A 119.2(15) . . ? O4A C41A C46A 120.6(15) . . ? C42A C41A C46A 120.2(16) . . ? C43A C42A C41A 119.2(17) . . ? C43A C42A C4A 120.2(18) . . ? C41A C42A C4A 120.6(18) . . ? C44A C43A C42A 121.9(18) . . ? C43A C44A C45A 119.5(19) . . ? C43A C44A S4A 121.5(17) . . ? C45A C44A S4A 119.0(15) . . ? C46A C45A C44A 118.7(16) . . ? C45A C46A C41A 120.4(16) . . ? C45A C46A C3A 119.8(15) . . ? C41A C46A C3A 119.6(15) . . ? O41A S4A O42A 113(2) . . ? O41A S4A O43A 107.8(16) . . ? O42A S4A O43A 113(2) . . ? O41A S4A C44A 109.7(11) . . ? O42A S4A C44A 107.3(11) . . ? O43A S4A C44A 106.2(14) . . ? S4A O41A Na1 153.1(14) . 1_565 ? C16A C4A C42A 111.0(14) . . ? O1B C11B C16B 120.5(16) . . ? O1B C11B C12B 120.5(16) . . ? C16B C11B C12B 119.0(17) . . ? C13B C12B C11B 120.0(17) . . ? C13B C12B C1B 119.6(16) . . ? C11B C12B C1B 120.4(16) . . ? C12B C13B C14B 120.1(17) . . ? C15B C14B C13B 120.7(18) . . ? C15B C14B S1B 120.8(15) . . ? C13B C14B S1B 118.5(15) . . ? C14B C15B C16B 121.1(17) . . ? C11B C16B C15B 119.2(16) . . ? C11B C16B C4B 119.3(18) . . ? C15B C16B C4B 121.3(17) . . ? O11B S1B O13B 110.3(9) . . ? O11B S1B O12B 110.6(9) . . ? O13B S1B O12B 115.7(11) . . ? O11B S1B C14B 106.4(8) . . ? O13B S1B C14B 106.7(9) . . ? O12B S1B C14B 106.6(9) . . ? S1B O11B Gd1 152.7(9) . . ? S1B O11B Gd1' 149.6(9) . . ? Gd1 O11B Gd1' 11.0(3) . . ? C12B C1B C26B 113.8(13) . . ? O2B C21B C22B 121.6(15) . . ? O2B C21B C26B 119.9(14) . . ? C22B C21B C26B 118.5(13) . . ? C21B C22B C23B 119.7(14) . . ? C21B C22B C2B 120.1(14) . . ? C23B C22B C2B 120.2(15) . . ? C24B C23B C22B 120.4(14) . . ? C23B C24B C25B 119.7(14) . . ? C23B C24B S2B 120.1(12) . . ? C25B C24B S2B 120.1(13) . . ? C26B C25B C24B 121.2(16) . . ? C25B C26B C21B 120.5(15) . . ? C25B C26B C1B 120.1(16) . . ? C21B C26B C1B 119.5(14) . . ? O22B S2B O23B 112.6(13) . . ? O22B S2B O21B 110.1(10) . . ? O23B S2B O21B 110.4(10) . . ? O22B S2B C24B 106.8(8) . . ? O23B S2B C24B 109.0(8) . . ? O21B S2B C24B 107.8(7) . . ? C36B C2B C22B 110.7(13) . . ? O3B C31B C32B 118.3(14) . . ? O3B C31B C36B 119.3(16) . . ? C32B C31B C36B 122.3(16) . . ? C31B C32B C33B 119.0(14) . . ? C31B C32B C3B 122.5(16) . . ? C33B C32B C3B 118.3(16) . . ? C32B C33B C34B 119.9(16) . . ? C35B C34B C33B 120.6(16) . . ? C35B C34B S3B 118.3(12) . . ? C33B C34B S3B 121.1(13) . . ? C34B C35B C36B 121.2(15) . . ? C31B C36B C35B 117.0(17) . . ? C31B C36B C2B 121.3(17) . . ? C35B C36B C2B 121.6(16) . . ? O32B S3B O31B 115.1(10) . . ? O32B S3B O33B 110.6(10) . . ? O31B S3B O33B 110.7(7) . . ? O32B S3B C34B 106.6(8) . . ? O31B S3B C34B 106.7(7) . . ? O33B S3B C34B 106.7(10) . . ? S3B O31B Gd3 144.9(7) . . ? C32B C3B C46B 111.7(13) . . ? O4B C41B C46B 119.8(17) . . ? O4B C41B C42B 119.2(17) . . ? C46B C41B C42B 121.0(18) . . ? C43B C42B C41B 119.1(18) . . ? C43B C42B C4B 118.4(18) . . ? C41B C42B C4B 122.4(18) . . ? C42B C43B C44B 120.8(18) . . ? C45B C44B C43B 118.9(18) . . ? C45B C44B S4B 119.8(16) . . ? C43B C44B S4B 121.2(16) . . ? C44B C45B C46B 120.1(18) . . ? C41B C46B C45B 120.1(17) . . ? C41B C46B C3B 121.1(17) . . ? C45B C46B C3B 118.8(17) . . ? O43B S4B O41B 112.7(13) . . ? O43B S4B O42B 113.8(14) . . ? O41B S4B O42B 111.1(14) . . ? O43B S4B C44B 106.1(10) . . ? O41B S4B C44B 107.5(11) . . ? O42B S4B C44B 105.0(11) . . ? C16B C4B C42B 112.4(14) . . ? C12C C11C O1C 123(3) . . ? C12C C11C C16C 122(3) . . ? O1C C11C C16C 115(2) . . ? C13C C12C C11C 117(3) . . ? C13C C12C C1C 124(3) . . ? C11C C12C C1C 119(2) . . ? C12C C13C C14C 123(3) . . ? C13C C14C C15C 120(3) . . ? C13C C14C S1C 122(3) . . ? C15C C14C S1C 115(3) . . ? C16C C15C C14C 120(3) . . ? C15C C16C C11C 118(3) . . ? C15C C16C C4C 127(3) . . ? C11C C16C C4C 115(3) . . ? O12C S1C O11C 105(2) . . ? O12C S1C O13C 132(2) . . ? O11C S1C O13C 108.0(19) . . ? O12C S1C C14C 98(2) . . ? O11C S1C C14C 102.4(16) . . ? O13C S1C C14C 108.1(19) . . ? S1C O11C Gd2 161.3(16) . . ? S1C O11C Gd2' 158.9(15) . . ? Gd2 O11C Gd2' 8.2(3) . . ? C26C C1C C12C 114(2) . . ? C26C C21C O2C 124(3) . . ? C26C C21C C22C 121(3) . . ? O2C C21C C22C 114(2) . . ? C23C C22C C21C 120(3) . . ? C23C C22C C2C 115(2) . . ? C21C C22C C2C 124(2) . . ? C24C C23C C22C 119(3) . . ? C23C C24C C25C 123(3) . . ? C23C C24C S2C 122(2) . . ? C25C C24C S2C 116(2) . . ? C26C C25C C24C 116(3) . . ? C21C C26C C25C 122(3) . . ? C21C C26C C1C 121(2) . . ? C25C C26C C1C 117(3) . . ? O23C S2C O22C 115.9(13) . . ? O23C S2C O21C 115.8(13) . . ? O22C S2C O21C 115.6(13) . . ? O23C S2C C24C 102.1(18) . . ? O22C S2C C24C 102.0(18) . . ? O21C S2C C24C 102.0(18) . . ? S2C O23C Na2 159(3) . 2_645 ? C36C C2C C22C 117(2) . . ? C32C C31C O3C 124(3) . . ? C32C C31C C36C 115(3) . . ? O3C C31C C36C 120(3) . . ? C31C C32C C33C 124(3) . . ? C31C C32C C3C 120(3) . . ? C33C C32C C3C 116(3) . . ? C32C C33C C34C 120(3) . . ? C35C C34C C33C 115(3) . . ? C35C C34C S3C 122(2) . . ? C33C C34C S3C 123(2) . . ? C36C C35C C34C 123(3) . . ? C35C C36C C31C 123(3) . . ? C35C C36C C2C 121(2) . . ? C31C C36C C2C 117(2) . . ? O33' S3C O31C 65.6(14) . . ? O33' S3C O32C 148.5(18) . . ? O31C S3C O32C 113.7(8) . . ? O33' S3C O32' 113.9(8) . . ? O31C S3C O32' 148.6(18) . . ? O32C S3C O32' 49.0(14) . . ? O33' S3C O33C 49.8(14) . . ? O31C S3C O33C 113.5(8) . . ? O32C S3C O33C 113.3(8) . . ? O32' S3C O33C 66.2(14) . . ? O33' S3C O31' 113.6(8) . . ? O31C S3C O31' 49.8(14) . . ? O32C S3C O31' 65.9(14) . . ? O32' S3C O31' 113.1(9) . . ? O33C S3C O31' 149.2(18) . . ? O33' S3C C34C 105.3(10) . . ? O31C S3C C34C 105.2(9) . . ? O32C S3C C34C 105.0(9) . . ? O32' S3C C34C 105.0(10) . . ? O33C S3C C34C 105.0(9) . . ? O31' S3C C34C 104.7(9) . . ? S3C O32C Na1 117.2(19) . . ? S3C O32' Na1 148(2) . . ? C32C C3C C46C 114(3) . . ? O4C C41C C46C 125(3) . . ? O4C C41C C42C 119(3) . . ? C46C C41C C42C 116(3) . . ? C43C C42C C41C 118(3) . . ? C43C C42C C4C 123(3) . . ? C41C C42C C4C 119(3) . . ? C42C C43C C44C 128(3) . . ? C43C C44C C45C 112(2) . . ? C43C C44C S4C 127(2) . . ? C45C C44C S4C 121(2) . . ? C46C C45C C44C 120(3) . . ? C45C C46C C41C 127(3) . . ? C45C C46C C3C 115(3) . . ? C41C C46C C3C 119(3) . . ? O41C S4C O42C 118(2) . . ? O41C S4C O43C 105.2(18) . . ? O42C S4C O43C 93(2) . . ? O41C S4C C44C 108.1(15) . . ? O42C S4C C44C 119(2) . . ? O43C S4C C44C 111.4(17) . . ? S4C O43C Na2 170(2) . . ? C42C C4C C16C 112(2) . . ? C41D P1D C21D 109.2(7) . . ? C41D P1D C11D 109.1(7) . . ? C21D P1D C11D 108.9(7) . . ? C41D P1D C31D 110.5(7) . . ? C21D P1D C31D 107.9(7) . . ? C11D P1D C31D 111.2(7) . . ? C16D C11D C12D 121.4(15) . . ? C16D C11D P1D 119.3(12) . . ? C12D C11D P1D 119.3(13) . . ? C13D C12D C11D 119.4(16) . . ? C12D C13D C14D 119.6(16) . . ? C13D C14D C15D 119.8(16) . . ? C16D C15D C14D 120.6(17) . . ? C11D C16D C15D 119.2(17) . . ? C22D C21D C26D 118.8(14) . . ? C22D C21D P1D 122.3(12) . . ? C26D C21D P1D 118.7(12) . . ? C23D C22D C21D 121.0(15) . . ? C22D C23D C24D 119.9(15) . . ? C25D C24D C23D 118.5(14) . . ? C26D C25D C24D 121.8(15) . . ? C25D C26D C21D 119.9(15) . . ? C36D C31D C32D 121.8(15) . . ? C36D C31D P1D 121.7(13) . . ? C32D C31D P1D 116.5(12) . . ? C31D C32D C33D 119.0(17) . . ? C32D C33D C34D 119.5(19) . . ? C35D C34D C33D 119.1(18) . . ? C34D C35D C36D 123.8(19) . . ? C31D C36D C35D 116.6(17) . . ? C42D C41D C46D 119.4(15) . . ? C42D C41D P1D 121.4(13) . . ? C46D C41D P1D 118.9(11) . . ? C43D C42D C41D 118.5(17) . . ? C44D C43D C42D 122.4(16) . . ? C43D C44D C45D 119.4(16) . . ? C46D C45D C44D 119.9(18) . . ? C45D C46D C41D 120.5(17) . . ? C32E P1E C41' 122.4(12) . . ? C32E P1E C21' 93.1(11) . . ? C41' P1E C21' 110.5(10) . . ? C32E P1E C41E 112.9(13) . . ? C41' P1E C41E 12.3(11) . . ? C21' P1E C41E 120.9(12) . . ? C32E P1E C11E 106.8(10) . . ? C41' P1E C11E 112.1(8) . . ? C21' P1E C11E 110.2(8) . . ? C41E P1E C11E 110.9(10) . . ? C32E P1E C21E 113.8(12) . . ? C41' P1E C21E 93.2(11) . . ? C21' P1E C21E 21.5(10) . . ? C41E P1E C21E 104.9(13) . . ? C11E P1E C21E 107.4(10) . . ? C32E P1E C31' 16.0(10) . . ? C41' P1E C31' 107.8(9) . . ? C21' P1E C31' 105.8(9) . . ? C41E P1E C31' 97.6(11) . . ? C11E P1E C31' 110.2(8) . . ? C21E P1E C31' 124.8(10) . . ? C12E C11E C16E 120.5(16) . . ? C12E C11E P1E 121.4(14) . . ? C16E C11E P1E 118.1(13) . . ? C11E C12E C13E 119.4(19) . . ? C12E C13E C14E 120.9(19) . . ? C13E C14E C15E 119.2(18) . . ? C16E C15E C14E 119.1(19) . . ? C15E C16E C11E 120.8(18) . . ? C22E C21E C26E 120.0 . . ? C22E C21E P1E 122.4(15) . . ? C26E C21E P1E 117.3(14) . . ? C21E C22E C23E 120.0 . . ? C22E C23E C24E 120.0 . . ? C25E C24E C23E 120.0 . . ? C24E C25E C26E 120.0 . . ? C25E C26E C21E 120.0 . . ? C32E C31E C36E 120.0 . . ? C31E C32E C33E 120.0 . . ? C31E C32E P1E 118.7(14) . . ? C33E C32E P1E 121.3(14) . . ? C32E C33E C34E 120.0 . . ? C35E C34E C33E 120.0 . . ? C34E C35E C36E 120.0 . . ? C31E C36E C35E 120.0 . . ? C42E C41E C46E 120.0 . . ? C42E C41E P1E 118.8(17) . . ? C46E C41E P1E 121.1(17) . . ? C41E C42E C43E 120.0 . . ? C44E C43E C42E 120.0 . . ? C43E C44E C45E 120.0 . . ? C44E C45E C46E 120.0 . . ? C45E C46E C41E 120.0 . . ? C22' C21' C26' 120.0 . . ? C22' C21' P1E 117.5(11) . . ? C26' C21' P1E 121.5(11) . . ? C21' C22' C23' 120.0 . . ? C22' C23' C24' 120.0 . . ? C25' C24' C23' 120.0 . . ? C26' C25' C24' 120.0 . . ? C25' C26' C21' 120.0 . . ? C32' C31' C36' 120.0 . . ? C32' C31' P1E 117.7(10) . . ? C36' C31' P1E 122.3(10) . . ? C33' C32' C31' 120.0 . . ? C32' C33' C34' 120.0 . . ? C35' C34' C33' 120.0 . . ? C34' C35' C36' 120.0 . . ? C35' C36' C31' 120.0 . . ? C42' C41' C46' 120.0 . . ? C42' C41' P1E 120.8(12) . . ? C46' C41' P1E 119.2(12) . . ? C41' C42' C43' 120.0 . . ? C44' C43' C42' 120.0 . . ? C43' C44' C45' 120.0 . . ? C46' C45' C44' 120.0 . . ? C45' C46' C41' 120.0 . . ? C41F P1F C31" 121.5(11) . . ? C41F P1F C11F 107.6(10) . . ? C31" P1F C11F 112.7(8) . . ? C41F P1F C21" 91.8(11) . . ? C31" P1F C21" 111.5(9) . . ? C11F P1F C21" 109.7(8) . . ? C41F P1F C21F 113.8(12) . . ? C31" P1F C21F 91.6(10) . . ? C11F P1F C21F 108.4(9) . . ? C21" P1F C21F 23.7(9) . . ? C41F P1F C31F 112.1(12) . . ? C31" P1F C31F 13.3(10) . . ? C11F P1F C31F 110.4(9) . . ? C21" P1F C31F 123.2(11) . . ? C21F P1F C31F 104.5(12) . . ? C41F P1F C41" 14.8(10) . . ? C31" P1F C41" 108.9(9) . . ? C11F P1F C41" 109.2(8) . . ? C21" P1F C41" 104.5(9) . . ? C21F P1F C41" 124.9(10) . . ? C31F P1F C41" 98.3(10) . . ? C16F C11F C12F 120.9(14) . . ? C16F C11F P1F 117.8(12) . . ? C12F C11F P1F 121.2(12) . . ? C13F C12F C11F 118.3(16) . . ? C14F C13F C12F 121.6(17) . . ? C13F C14F C15F 120.6(17) . . ? C16F C15F C14F 119.7(18) . . ? C11F C16F C15F 118.8(16) . . ? C22F C21F C26F 120.0 . . ? C22F C21F P1F 120.3(15) . . ? C26F C21F P1F 119.4(15) . . ? C23F C22F C21F 120.0 . . ? C22F C23F C24F 120.0 . . ? C23F C24F C25F 120.0 . . ? C26F C25F C24F 120.0 . . ? C25F C26F C21F 120.0 . . ? C32F C31F C36F 120.0 . . ? C32F C31F P1F 122.9(15) . . ? C36F C31F P1F 116.9(15) . . ? C31F C32F C33F 120.0 . . ? C34F C33F C32F 120.0 . . ? C35F C34F C33F 120.0 . . ? C34F C35F C36F 120.0 . . ? C35F C36F C31F 120.0 . . ? C42F C41F C46F 120.0 . . ? C42F C41F P1F 118.0(15) . . ? C46F C41F P1F 122.0(15) . . ? C43F C42F C41F 120.0 . . ? C42F C43F C44F 120.0 . . ? C45F C44F C43F 120.0 . . ? C44F C45F C46F 120.0 . . ? C45F C46F C41F 120.0 . . ? C22" C21" C26" 120.0 . . ? C22" C21" P1F 116.5(10) . . ? C26" C21" P1F 122.5(10) . . ? C21" C22" C23" 120.0 . . ? C24" C23" C22" 120.0 . . ? C23" C24" C25" 120.0 . . ? C26" C25" C24" 120.0 . . ? C25" C26" C21" 120.0 . . ? C36" C31" C32" 120.0 . . ? C36" C31" P1F 120.0(10) . . ? C32" C31" P1F 120.0(10) . . ? C33" C32" C31" 120.0 . . ? C32" C33" C34" 120.0 . . ? C35" C34" C33" 120.0 . . ? C34" C35" C36" 120.0 . . ? C31" C36" C35" 120.0 . . ? C42" C41" C46" 120.0 . . ? C42" C41" P1F 120.2(11) . . ? C46" C41" P1F 119.8(11) . . ? C43" C42" C41" 120.0 . . ? C42" C43" C44" 120.0 . . ? C45" C44" C43" 120.0 . . ? C44" C45" C46" 120.0 . . ? C41" C46" C45" 120.0 . . ? O32' Na1 O41A 82.8(10) . 1_545 ? O32' Na1 O112 88.0(13) . . ? O41A Na1 O112 152.6(13) 1_545 . ? O32' Na1 O13A 106.6(12) . . ? O41A Na1 O13A 108.7(7) 1_545 . ? O112 Na1 O13A 98.6(12) . . ? O32' Na1 O111 166.1(13) . . ? O41A Na1 O111 96.2(9) 1_545 . ? O112 Na1 O111 86.7(12) . . ? O13A Na1 O111 86.9(6) . . ? O32' Na1 O32C 27.2(9) . . ? O41A Na1 O32C 96.1(10) 1_545 . ? O112 Na1 O32C 86.8(13) . . ? O13A Na1 O32C 80.0(8) . . ? O111 Na1 O32C 164.3(10) . . ? O301 Na2 O23C 134.0(12) . 2_655 ? O301 Na2 O43C 70.8(9) . . ? O23C Na2 O43C 122.8(15) 2_655 . ? O301 Na2 O201 119.0(6) . . ? O23C Na2 O201 90.4(12) 2_655 . ? O43C Na2 O201 124.4(10) . . ? O301 Na2 O211 126.1(6) . . ? O23C Na2 O211 81.8(12) 2_655 . ? O43C Na2 O211 129.3(10) . . ? O201 Na2 O211 8.6(6) . . ? 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 O1A C11A C12A C13A 171.7(14) . . . . ? C16A C11A C12A C13A -3(2) . . . . ? O1A C11A C12A C1A -8(2) . . . . ? C16A C11A C12A C1A 177.0(14) . . . . ? C11A C12A C13A C14A 1(2) . . . . ? C1A C12A C13A C14A -179.2(15) . . . . ? C12A C13A C14A C15A 3(2) . . . . ? C12A C13A C14A S1A -176.6(12) . . . . ? C13A C14A C15A C16A -5(2) . . . . ? S1A C14A C15A C16A 174.5(12) . . . . ? C14A C15A C16A C11A 3(2) . . . . ? C14A C15A C16A C4A -178.9(14) . . . . ? O1A C11A C16A C15A -173.6(14) . . . . ? C12A C11A C16A C15A 1(2) . . . . ? O1A C11A C16A C4A 8(2) . . . . ? C12A C11A C16A C4A -176.9(14) . . . . ? C13A C14A S1A O13A 177.7(14) . . . . ? C15A C14A S1A O13A -2.0(16) . . . . ? C13A C14A S1A O12A 55.4(16) . . . . ? C15A C14A S1A O12A -124.3(14) . . . . ? C13A C14A S1A O11A -62.0(17) . . . . ? C15A C14A S1A O11A 118.3(15) . . . . ? O13A S1A O11A Gd1 17(3) . . . . ? O12A S1A O11A Gd1 144(3) . . . . ? C14A S1A O11A Gd1 -101(3) . . . . ? O13A S1A O11A Gd1' -17(5) . . . . ? O12A S1A O11A Gd1' 110(4) . . . . ? C14A S1A O11A Gd1' -135(4) . . . . ? O16W Gd1 O11A S1A 70(3) . . . . ? O11B Gd1 O11A S1A -22(4) . . . . ? O13W Gd1 O11A S1A 138(3) . . . . ? O15W Gd1 O11A S1A -57(3) . . . . ? O14W Gd1 O11A S1A -140(3) . . . . ? O12W Gd1 O11A S1A -173(3) . . . . ? O11W Gd1 O11A S1A 105(3) . . . . ? O16W Gd1 O11A Gd1' -162(3) . . . . ? O11B Gd1 O11A Gd1' 106(3) . . . . ? O13W Gd1 O11A Gd1' -94(3) . . . . ? O15W Gd1 O11A Gd1' 71(3) . . . . ? O14W Gd1 O11A Gd1' -12(3) . . . . ? O12W Gd1 O11A Gd1' -45(2) . . . . ? O11W Gd1 O11A Gd1' -127(3) . . . . ? O1W2 Gd1' O11A S1A -128(4) . . . . ? O1W5 Gd1' O11A S1A -29(4) . . . . ? O1W3 Gd1' O11A S1A -178(5) . . . . ? O1W4 Gd1' O11A S1A -101(4) . . . . ? O11B Gd1' O11A S1A 36(5) . . . . ? O1W1 Gd1' O11A S1A 107(4) . . . . ? O1W6 Gd1' O11A S1A 63(4) . . . . ? O1W2 Gd1' O11A Gd1 149(4) . . . . ? O1W5 Gd1' O11A Gd1 -112(3) . . . . ? O1W3 Gd1' O11A Gd1 98(3) . . . . ? O1W4 Gd1' O11A Gd1 175(3) . . . . ? O11B Gd1' O11A Gd1 -48(2) . . . . ? O1W1 Gd1' O11A Gd1 23(3) . . . . ? O1W6 Gd1' O11A Gd1 -21(3) . . . . ? O12A S1A O13A Na1 -23.8(13) . . . . ? O11A S1A O13A Na1 101.7(12) . . . . ? C14A S1A O13A Na1 -141.6(9) . . . . ? C13A C12A C1A C26A 88.0(17) . . . . ? C11A C12A C1A C26A -92.2(18) . . . . ? O2A C21A C22A C23A 178.8(14) . . . . ? C26A C21A C22A C23A -1(2) . . . . ? O2A C21A C22A C2A -5(2) . . . . ? C26A C21A C22A C2A 176.2(14) . . . . ? C21A C22A C23A C24A 0(2) . . . . ? C2A C22A C23A C24A -177.1(14) . . . . ? C22A C23A C24A C25A -1(2) . . . . ? C22A C23A C24A S2A -180.0(12) . . . . ? C23A C24A C25A C26A 2(2) . . . . ? S2A C24A C25A C26A -178.2(12) . . . . ? C24A C25A C26A C21A -3(2) . . . . ? C24A C25A C26A C1A 179.4(14) . . . . ? O2A C21A C26A C25A -177.1(13) . . . . ? C22A C21A C26A C25A 2(2) . . . . ? O2A C21A C26A C1A 0(2) . . . . ? C22A C21A C26A C1A 179.6(15) . . . . ? C12A C1A C26A C25A -91.0(17) . . . . ? C12A C1A C26A C21A 91.7(18) . . . . ? C23A C24A S2A O22A -98.0(14) . . . . ? C25A C24A S2A O22A 82.5(14) . . . . ? C23A C24A S2A O23A 21.2(15) . . . . ? C25A C24A S2A O23A -158.3(12) . . . . ? C23A C24A S2A O21A 141.6(14) . . . . ? C25A C24A S2A O21A -37.8(15) . . . . ? C23A C22A C2A C36A 86.4(17) . . . . ? C21A C22A C2A C36A -90.3(17) . . . . ? O3A C31A C32A C33A 179.2(14) . . . . ? C36A C31A C32A C33A 2(2) . . . . ? O3A C31A C32A C3A -2(2) . . . . ? C36A C31A C32A C3A -179.3(14) . . . . ? C31A C32A C33A C34A -1(2) . . . . ? C3A C32A C33A C34A -179.8(14) . . . . ? C32A C33A C34A C35A 0(2) . . . . ? C32A C33A C34A S3A 180.0(12) . . . . ? C33A C34A C35A C36A 1(2) . . . . ? S3A C34A C35A C36A -179.5(12) . . . . ? O3A C31A C36A C35A -178.8(13) . . . . ? C32A C31A C36A C35A -2(2) . . . . ? O3A C31A C36A C2A 5(2) . . . . ? C32A C31A C36A C2A -177.3(14) . . . . ? C34A C35A C36A C31A 0(2) . . . . ? C34A C35A C36A C2A 176.0(14) . . . . ? C22A C2A C36A C31A 84.4(17) . . . . ? C22A C2A C36A C35A -91.3(16) . . . . ? C35A C34A S3A O33A 108.4(15) . . . . ? C33A C34A S3A O33A -71.9(16) . . . . ? C35A C34A S3A O32A -10.3(17) . . . . ? C33A C34A S3A O32A 169.4(15) . . . . ? C35A C34A S3A O31A -133.2(13) . . . . ? C33A C34A S3A O31A 46.5(15) . . . . ? C33A C32A C3A C46A 91.7(18) . . . . ? C31A C32A C3A C46A -86.9(18) . . . . ? O4A C41A C42A C43A 175.7(16) . . . . ? C46A C41A C42A C43A -2(2) . . . . ? O4A C41A C42A C4A -5(2) . . . . ? C46A C41A C42A C4A 177.6(14) . . . . ? C41A C42A C43A C44A 0(3) . . . . ? C4A C42A C43A C44A -179.7(17) . . . . ? C42A C43A C44A C45A 3(3) . . . . ? C42A C43A C44A S4A -178.9(15) . . . . ? C43A C44A C45A C46A -3(3) . . . . ? S4A C44A C45A C46A 178.3(13) . . . . ? C44A C45A C46A C41A 1(2) . . . . ? C44A C45A C46A C3A -173.9(15) . . . . ? O4A C41A C46A C45A -176.2(14) . . . . ? C42A C41A C46A C45A 2(2) . . . . ? O4A C41A C46A C3A -1(2) . . . . ? C42A C41A C46A C3A 176.5(14) . . . . ? C32A C3A C46A C45A -100.6(17) . . . . ? C32A C3A C46A C41A 84.5(18) . . . . ? C43A C44A S4A O41A 172.8(19) . . . . ? C45A C44A S4A O41A -9(2) . . . . ? C43A C44A S4A O42A -65(3) . . . . ? C45A C44A S4A O42A 114(2) . . . . ? C43A C44A S4A O43A 57(2) . . . . ? C45A C44A S4A O43A -125(2) . . . . ? O42A S4A O41A Na1 29(4) . . . 1_565 ? O43A S4A O41A Na1 -96(4) . . . 1_565 ? C44A S4A O41A Na1 149(3) . . . 1_565 ? C15A C16A C4A C42A -83(2) . . . . ? C11A C16A C4A C42A 95(2) . . . . ? C43A C42A C4A C16A 97(2) . . . . ? C41A C42A C4A C16A -82(2) . . . . ? O1B C11B C12B C13B 178.0(15) . . . . ? C16B C11B C12B C13B 0(2) . . . . ? O1B C11B C12B C1B -5(2) . . . . ? C16B C11B C12B C1B 176.8(15) . . . . ? C11B C12B C13B C14B -1(2) . . . . ? C1B C12B C13B C14B -177.9(14) . . . . ? C12B C13B C14B C15B 0(3) . . . . ? C12B C13B C14B S1B -177.8(12) . . . . ? C13B C14B C15B C16B 1(3) . . . . ? S1B C14B C15B C16B 179.4(13) . . . . ? O1B C11B C16B C15B -176.4(16) . . . . ? C12B C11B C16B C15B 2(2) . . . . ? O1B C11B C16B C4B 8(3) . . . . ? C12B C11B C16B C4B -173.5(15) . . . . ? C14B C15B C16B C11B -2(3) . . . . ? C14B C15B C16B C4B 172.8(16) . . . . ? C15B C14B S1B O11B 129.3(15) . . . . ? C13B C14B S1B O11B -52.5(16) . . . . ? C15B C14B S1B O13B 11.5(18) . . . . ? C13B C14B S1B O13B -170.3(14) . . . . ? C15B C14B S1B O12B -112.7(16) . . . . ? C13B C14B S1B O12B 65.5(16) . . . . ? O13B S1B O11B Gd1 8(2) . . . . ? O12B S1B O11B Gd1 137.6(18) . . . . ? C14B S1B O11B Gd1 -107.0(19) . . . . ? O13B S1B O11B Gd1' 30.4(19) . . . . ? O12B S1B O11B Gd1' 159.7(15) . . . . ? C14B S1B O11B Gd1' -85.0(17) . . . . ? O16W Gd1 O11B S1B -106(2) . . . . ? O11A Gd1 O11B S1B -17(2) . . . . ? O13W Gd1 O11B S1B -162.9(19) . . . . ? O15W Gd1 O11B S1B 19(2) . . . . ? O14W Gd1 O11B S1B 87(2) . . . . ? O12W Gd1 O11B S1B 147(2) . . . . ? O11W Gd1 O11B S1B -160(2) . . . . ? O16W Gd1 O11B Gd1' 170(3) . . . . ? O11A Gd1 O11B Gd1' -100(3) . . . . ? O13W Gd1 O11B Gd1' 114(3) . . . . ? O15W Gd1 O11B Gd1' -64(3) . . . . ? O14W Gd1 O11B Gd1' 3(3) . . . . ? O12W Gd1 O11B Gd1' 63(3) . . . . ? O11W Gd1 O11B Gd1' 117(3) . . . . ? O1W2 Gd1' O11B S1B 110.5(18) . . . . ? O1W5 Gd1' O11B S1B 6.1(18) . . . . ? O11A Gd1' O11B S1B -62.0(19) . . . . ? O1W3 Gd1' O11B S1B 174.0(16) . . . . ? O1W4 Gd1' O11B S1B 41(2) . . . . ? O1W1 Gd1' O11B S1B -152(2) . . . . ? O1W6 Gd1' O11B S1B -88.2(18) . . . . ? O1W2 Gd1' O11B Gd1 -134(3) . . . . ? O1W5 Gd1' O11B Gd1 122(3) . . . . ? O11A Gd1' O11B Gd1 54(3) . . . . ? O1W3 Gd1' O11B Gd1 -70(3) . . . . ? O1W4 Gd1' O11B Gd1 157(4) . . . . ? O1W1 Gd1' O11B Gd1 -36(3) . . . . ? O1W6 Gd1' O11B Gd1 28(3) . . . . ? C13B C12B C1B C26B 86.8(19) . . . . ? C11B C12B C1B C26B -90.1(19) . . . . ? O2B C21B C22B C23B -179.5(14) . . . . ? C26B C21B C22B C23B 1(2) . . . . ? O2B C21B C22B C2B -1(2) . . . . ? C26B C21B C22B C2B 179.9(14) . . . . ? C21B C22B C23B C24B -1(2) . . . . ? C2B C22B C23B C24B -179.0(14) . . . . ? C22B C23B C24B C25B -1(2) . . . . ? C22B C23B C24B S2B -179.8(11) . . . . ? C23B C24B C25B C26B 2(2) . . . . ? S2B C24B C25B C26B -179.4(13) . . . . ? C24B C25B C26B C21B -1(2) . . . . ? C24B C25B C26B C1B 179.5(14) . . . . ? O2B C21B C26B C25B -179.8(15) . . . . ? C22B C21B C26B C25B -1(2) . . . . ? O2B C21B C26B C1B 0(2) . . . . ? C22B C21B C26B C1B 178.9(14) . . . . ? C12B C1B C26B C25B -93.9(19) . . . . ? C12B C1B C26B C21B 86.4(19) . . . . ? C23B C24B S2B O22B 112.4(15) . . . . ? C25B C24B S2B O22B -66.4(16) . . . . ? C23B C24B S2B O23B -125.7(15) . . . . ? C25B C24B S2B O23B 55.6(17) . . . . ? C23B C24B S2B O21B -5.9(15) . . . . ? C25B C24B S2B O21B 175.4(13) . . . . ? C21B C22B C2B C36B -87.9(18) . . . . ? C23B C22B C2B C36B 90.5(18) . . . . ? O3B C31B C32B C33B 178.9(14) . . . . ? C36B C31B C32B C33B 3(2) . . . . ? O3B C31B C32B C3B -5(2) . . . . ? C36B C31B C32B C3B 178.6(15) . . . . ? C31B C32B C33B C34B -3(2) . . . . ? C3B C32B C33B C34B -178.4(14) . . . . ? C32B C33B C34B C35B 1(2) . . . . ? C32B C33B C34B S3B -175.6(12) . . . . ? C33B C34B C35B C36B 0(3) . . . . ? S3B C34B C35B C36B 176.6(12) . . . . ? O3B C31B C36B C35B -177.9(14) . . . . ? C32B C31B C36B C35B -2(2) . . . . ? O3B C31B C36B C2B 6(2) . . . . ? C32B C31B C36B C2B -178.4(15) . . . . ? C34B C35B C36B C31B 1(2) . . . . ? C34B C35B C36B C2B 177.2(15) . . . . ? C22B C2B C36B C31B 87.9(19) . . . . ? C22B C2B C36B C35B -88.4(18) . . . . ? C35B C34B S3B O32B 172.2(15) . . . . ? C33B C34B S3B O32B -10.8(17) . . . . ? C35B C34B S3B O31B 48.6(16) . . . . ? C33B C34B S3B O31B -134.3(14) . . . . ? C35B C34B S3B O33B -69.7(15) . . . . ? C33B C34B S3B O33B 107.4(15) . . . . ? O32B S3B O31B Gd3 112.6(14) . . . . ? O33B S3B O31B Gd3 -13.7(17) . . . . ? C34B S3B O31B Gd3 -129.4(13) . . . . ? O35W Gd3 O31B S3B 107.0(14) . . . . ? O32W Gd3 O31B S3B -112.3(14) . . . . ? O38W Gd3 O31B S3B 169.3(11) . . . . ? O36W Gd3 O31B S3B -62.0(17) . . . . ? O31W Gd3 O31B S3B 178.0(15) . . . . ? O34W Gd3 O31B S3B 32.2(13) . . . . ? O37W Gd3 O31B S3B 51.7(16) . . . . ? O33W Gd3 O31B S3B -40.5(13) . . . . ? C31B C32B C3B C46B -85(2) . . . . ? C33B C32B C3B C46B 91.2(19) . . . . ? O4B C41B C42B C43B 178.0(16) . . . . ? C46B C41B C42B C43B -2(3) . . . . ? O4B C41B C42B C4B -6(2) . . . . ? C46B C41B C42B C4B 173.7(15) . . . . ? C41B C42B C43B C44B 3(3) . . . . ? C4B C42B C43B C44B -173.3(16) . . . . ? C42B C43B C44B C45B -2(3) . . . . ? C42B C43B C44B S4B -179.4(14) . . . . ? C43B C44B C45B C46B 2(3) . . . . ? S4B C44B C45B C46B 178.7(13) . . . . ? O4B C41B C46B C45B -178.7(14) . . . . ? C42B C41B C46B C45B 1(2) . . . . ? O4B C41B C46B C3B 0(2) . . . . ? C42B C41B C46B C3B 179.7(14) . . . . ? C44B C45B C46B C41B -1(2) . . . . ? C44B C45B C46B C3B -179.6(15) . . . . ? C32B C3B C46B C41B 92.0(19) . . . . ? C32B C3B C46B C45B -89.7(19) . . . . ? C45B C44B S4B O43B 59.5(19) . . . . ? C43B C44B S4B O43B -123.6(18) . . . . ? C45B C44B S4B O41B -179.7(17) . . . . ? C43B C44B S4B O41B -3(2) . . . . ? C45B C44B S4B O42B -61.3(19) . . . . ? C43B C44B S4B O42B 115.6(19) . . . . ? C11B C16B C4B C42B 90(2) . . . . ? C15B C16B C4B C42B -85(2) . . . . ? C43B C42B C4B C16B 84(2) . . . . ? C41B C42B C4B C16B -91(2) . . . . ? O1C C11C C12C C13C 180(2) . . . . ? C16C C11C C12C C13C -4(4) . . . . ? O1C C11C C12C C1C 2(4) . . . . ? C16C C11C C12C C1C 179(2) . . . . ? C11C C12C C13C C14C 7(5) . . . . ? C1C C12C C13C C14C -176(3) . . . . ? C12C C13C C14C C15C -10(5) . . . . ? C12C C13C C14C S1C -170(2) . . . . ? C13C C14C C15C C16C 10(5) . . . . ? S1C C14C C15C C16C 172(3) . . . . ? C14C C15C C16C C11C -8(5) . . . . ? C14C C15C C16C C4C 172(3) . . . . ? C12C C11C C16C C15C 4(4) . . . . ? O1C C11C C16C C15C -179(3) . . . . ? C12C C11C C16C C4C -175(3) . . . . ? O1C C11C C16C C4C 1(4) . . . . ? C13C C14C S1C O12C -25(4) . . . . ? C15C C14C S1C O12C 174(3) . . . . ? C13C C14C S1C O11C -132(3) . . . . ? C15C C14C S1C O11C 66(3) . . . . ? C13C C14C S1C O13C 114(3) . . . . ? C15C C14C S1C O13C -47(3) . . . . ? O12C S1C O11C Gd2 112(5) . . . . ? O13C S1C O11C Gd2 -32(6) . . . . ? C14C S1C O11C Gd2 -146(5) . . . . ? O12C S1C O11C Gd2' 135(4) . . . . ? O13C S1C O11C Gd2' -9(5) . . . . ? C14C S1C O11C Gd2' -123(4) . . . . ? O22W Gd2 O11C S1C -111(5) . . . . ? O24W Gd2 O11C S1C 15(5) . . . . ? O23W Gd2 O11C S1C -46(5) . . . . ? O21W Gd2 O11C S1C 162(6) . . . . ? O25W Gd2 O11C S1C 75(5) . . . . ? O26W Gd2 O11C S1C 37(6) . . . . ? Cl2 Gd2 O11C S1C -48(5) . . . . ? O22W Gd2 O11C Gd2' 165(3) . . . . ? O24W Gd2 O11C Gd2' -70(2) . . . . ? O23W Gd2 O11C Gd2' -131(3) . . . . ? O21W Gd2 O11C Gd2' 77(3) . . . . ? O25W Gd2 O11C Gd2' -10(2) . . . . ? O26W Gd2 O11C Gd2' -48(2) . . . . ? Cl2 Gd2 O11C Gd2' -133(2) . . . . ? Cl2' Gd2' O11C S1C -97(4) . . . . ? O2W2 Gd2' O11C S1C -139(5) . . . . ? O2W4 Gd2' O11C S1C 9(4) . . . . ? O2W5 Gd2' O11C S1C 79(4) . . . . ? O2W3 Gd2' O11C S1C -60(4) . . . . ? O2W6 Gd2' O11C S1C 169(4) . . . . ? O2W1 Gd2' O11C S1C 154(5) . . . . ? Cl2' Gd2' O11C Gd2 19.9(19) . . . . ? O2W2 Gd2' O11C Gd2 -22(3) . . . . ? O2W4 Gd2' O11C Gd2 126(2) . . . . ? O2W5 Gd2' O11C Gd2 -164(3) . . . . ? O2W3 Gd2' O11C Gd2 57(3) . . . . ? O2W6 Gd2' O11C Gd2 -73(2) . . . . ? O2W1 Gd2' O11C Gd2 -89(3) . . . . ? C13C C12C C1C C26C 96(3) . . . . ? C11C C12C C1C C26C -87(3) . . . . ? C26C C21C C22C C23C 0(4) . . . . ? O2C C21C C22C C23C -175(2) . . . . ? C26C C21C C22C C2C 173(3) . . . . ? O2C C21C C22C C2C -1(4) . . . . ? C21C C22C C23C C24C -2(4) . . . . ? C2C C22C C23C C24C -176(3) . . . . ? C22C C23C C24C C25C 4(5) . . . . ? C22C C23C C24C S2C -176(2) . . . . ? C23C C24C C25C C26C -3(4) . . . . ? S2C C24C C25C C26C 177(2) . . . . ? O2C C21C C26C C25C 175(2) . . . . ? C22C C21C C26C C25C 1(4) . . . . ? O2C C21C C26C C1C -6(4) . . . . ? C22C C21C C26C C1C 180(2) . . . . ? C24C C25C C26C C21C 0(4) . . . . ? C24C C25C C26C C1C -179(2) . . . . ? C12C C1C C26C C21C 89(3) . . . . ? C12C C1C C26C C25C -92(3) . . . . ? C23C C24C S2C O23C -112(3) . . . . ? C25C C24C S2C O23C 68(3) . . . . ? C23C C24C S2C O22C 127(3) . . . . ? C25C C24C S2C O22C -52(3) . . . . ? C23C C24C S2C O21C 8(3) . . . . ? C25C C24C S2C O21C -172(3) . . . . ? O22C S2C O23C Na2 -160(6) . . . 2_645 ? O21C S2C O23C Na2 -20(11) . . . 2_645 ? C24C S2C O23C Na2 90(8) . . . 2_645 ? C23C C22C C2C C36C 87(3) . . . . ? C21C C22C C2C C36C -87(3) . . . . ? O3C C31C C32C C33C -172(3) . . . . ? C36C C31C C32C C33C 0(4) . . . . ? O3C C31C C32C C3C 6(5) . . . . ? C36C C31C C32C C3C 177(2) . . . . ? C31C C32C C33C C34C 1(4) . . . . ? C3C C32C C33C C34C -176(2) . . . . ? C32C C33C C34C C35C -4(4) . . . . ? C32C C33C C34C S3C -179(2) . . . . ? C33C C34C C35C C36C 6(4) . . . . ? S3C C34C C35C C36C -178(2) . . . . ? C34C C35C C36C C31C -6(4) . . . . ? C34C C35C C36C C2C 174(2) . . . . ? C32C C31C C36C C35C 3(4) . . . . ? O3C C31C C36C C35C 174(2) . . . . ? C32C C31C C36C C2C -177(2) . . . . ? O3C C31C C36C C2C -6(4) . . . . ? C22C C2C C36C C35C -93(3) . . . . ? C22C C2C C36C C31C 87(3) . . . . ? C35C C34C S3C O33' 100(3) . . . . ? C33C C34C S3C O33' -85(3) . . . . ? C35C C34C S3C O31C 168(3) . . . . ? C33C C34C S3C O31C -16(3) . . . . ? C35C C34C S3C O32C -72(3) . . . . ? C33C C34C S3C O32C 104(3) . . . . ? C35C C34C S3C O32' -21(3) . . . . ? C33C C34C S3C O32' 155(3) . . . . ? C35C C34C S3C O33C 48(3) . . . . ? C33C C34C S3C O33C -136(3) . . . . ? C35C C34C S3C O31' -140(3) . . . . ? C33C C34C S3C O31' 35(3) . . . . ? O33' S3C O32C Na1 -42(4) . . . . ? O31C S3C O32C Na1 -123.5(14) . . . . ? O32' S3C O32C Na1 25.1(18) . . . . ? O33C S3C O32C Na1 8(2) . . . . ? O31' S3C O32C Na1 -138.2(15) . . . . ? C34C S3C O32C Na1 122.1(15) . . . . ? O33' S3C O32' Na1 90(4) . . . . ? O31C S3C O32' Na1 8(6) . . . . ? O32C S3C O32' Na1 -58(4) . . . . ? O33C S3C O32' Na1 105(4) . . . . ? O31' S3C O32' Na1 -41(5) . . . . ? C34C S3C O32' Na1 -155(4) . . . . ? C31C C32C C3C C46C -82(4) . . . . ? C33C C32C C3C C46C 96(3) . . . . ? O4C C41C C42C C43C 178(3) . . . . ? C46C C41C C42C C43C 0(4) . . . . ? O4C C41C C42C C4C -9(4) . . . . ? C46C C41C C42C C4C 173(3) . . . . ? C41C C42C C43C C44C -2(5) . . . . ? C4C C42C C43C C44C -174(3) . . . . ? C42C C43C C44C C45C 2(4) . . . . ? C42C C43C C44C S4C -178(2) . . . . ? C43C C44C C45C C46C 0(4) . . . . ? S4C C44C C45C C46C 180(2) . . . . ? C44C C45C C46C C41C -2(5) . . . . ? C44C C45C C46C C3C 175(2) . . . . ? O4C C41C C46C C45C -176(3) . . . . ? C42C C41C C46C C45C 2(5) . . . . ? O4C C41C C46C C3C 7(5) . . . . ? C42C C41C C46C C3C -175(3) . . . . ? C32C C3C C46C C45C -85(3) . . . . ? C32C C3C C46C C41C 92(3) . . . . ? C43C C44C S4C O41C 8(3) . . . . ? C45C C44C S4C O41C -171(2) . . . . ? C43C C44C S4C O42C 146(3) . . . . ? C45C C44C S4C O42C -33(3) . . . . ? C43C C44C S4C O43C -107(3) . . . . ? C45C C44C S4C O43C 73(3) . . . . ? O41C S4C O43C Na2 148(12) . . . . ? O42C S4C O43C Na2 28(12) . . . . ? C44C S4C O43C Na2 -95(12) . . . . ? C43C C42C C4C C16C 69(4) . . . . ? C41C C42C C4C C16C -103(3) . . . . ? C15C C16C C4C C42C -88(4) . . . . ? C11C C16C C4C C42C 92(3) . . . . ? C41D P1D C11D C16D 56.9(15) . . . . ? C21D P1D C11D C16D 176.0(13) . . . . ? C31D P1D C11D C16D -65.2(15) . . . . ? C41D P1D C11D C12D -124.0(12) . . . . ? C21D P1D C11D C12D -4.9(14) . . . . ? C31D P1D C11D C12D 113.9(12) . . . . ? C16D C11D C12D C13D 0(2) . . . . ? P1D C11D C12D C13D -179.1(12) . . . . ? C11D C12D C13D C14D 0(2) . . . . ? C12D C13D C14D C15D 1(2) . . . . ? C13D C14D C15D C16D -2(3) . . . . ? C12D C11D C16D C15D -1(3) . . . . ? P1D C11D C16D C15D 177.8(13) . . . . ? C14D C15D C16D C11D 3(3) . . . . ? C41D P1D C21D C22D 15.7(14) . . . . ? C11D P1D C21D C22D -103.4(13) . . . . ? C31D P1D C21D C22D 135.8(12) . . . . ? C41D P1D C21D C26D -168.9(12) . . . . ? C11D P1D C21D C26D 72.0(13) . . . . ? C31D P1D C21D C26D -48.8(14) . . . . ? C26D C21D C22D C23D -2(2) . . . . ? P1D C21D C22D C23D 173.8(12) . . . . ? C21D C22D C23D C24D 3(2) . . . . ? C22D C23D C24D C25D -2(2) . . . . ? C23D C24D C25D C26D 0(2) . . . . ? C24D C25D C26D C21D 2(3) . . . . ? C22D C21D C26D C25D -1(2) . . . . ? P1D C21D C26D C25D -176.5(13) . . . . ? C41D P1D C31D C36D -106.7(13) . . . . ? C21D P1D C31D C36D 134.0(13) . . . . ? C11D P1D C31D C36D 14.7(15) . . . . ? C41D P1D C31D C32D 70.8(13) . . . . ? C21D P1D C31D C32D -48.5(13) . . . . ? C11D P1D C31D C32D -167.9(12) . . . . ? C36D C31D C32D C33D 0(2) . . . . ? P1D C31D C32D C33D -177.7(12) . . . . ? C31D C32D C33D C34D 2(3) . . . . ? C32D C33D C34D C35D -1(3) . . . . ? C33D C34D C35D C36D -1(3) . . . . ? C32D C31D C36D C35D -2(2) . . . . ? P1D C31D C36D C35D 174.9(12) . . . . ? C34D C35D C36D C31D 3(3) . . . . ? C21D P1D C41D C42D 86.0(14) . . . . ? C11D P1D C41D C42D -155.1(13) . . . . ? C31D P1D C41D C42D -32.5(15) . . . . ? C21D P1D C41D C46D -88.3(13) . . . . ? C11D P1D C41D C46D 30.6(15) . . . . ? C31D P1D C41D C46D 153.1(13) . . . . ? C46D C41D C42D C43D -1(2) . . . . ? P1D C41D C42D C43D -175.2(12) . . . . ? C41D C42D C43D C44D 1(3) . . . . ? C42D C43D C44D C45D 0(3) . . . . ? C43D C44D C45D C46D 0(3) . . . . ? C44D C45D C46D C41D 0(3) . . . . ? C42D C41D C46D C45D 1(2) . . . . ? P1D C41D C46D C45D 175.0(13) . . . . ? C32E P1E C11E C12E -132.8(15) . . . . ? C41' P1E C11E C12E 3.8(17) . . . . ? C21' P1E C11E C12E 127.3(14) . . . . ? C41E P1E C11E C12E -9.3(18) . . . . ? C21E P1E C11E C12E 104.8(16) . . . . ? C31' P1E C11E C12E -116.3(14) . . . . ? C32E P1E C11E C16E 49.2(17) . . . . ? C41' P1E C11E C16E -174.3(14) . . . . ? C21' P1E C11E C16E -50.8(16) . . . . ? C41E P1E C11E C16E 172.6(16) . . . . ? C21E P1E C11E C16E -73.3(17) . . . . ? C31' P1E C11E C16E 65.6(16) . . . . ? C16E C11E C12E C13E 1(2) . . . . ? P1E C11E C12E C13E -177.3(12) . . . . ? C11E C12E C13E C14E -2(3) . . . . ? C12E C13E C14E C15E 4(3) . . . . ? C13E C14E C15E C16E -4(3) . . . . ? C14E C15E C16E C11E 3(3) . . . . ? C12E C11E C16E C15E -1(3) . . . . ? P1E C11E C16E C15E 177.0(15) . . . . ? C32E P1E C21E C22E -89.3(17) . . . . ? C41' P1E C21E C22E 143.0(15) . . . . ? C21' P1E C21E C22E -72(3) . . . . ? C41E P1E C21E C22E 146.7(15) . . . . ? C11E P1E C21E C22E 28.6(16) . . . . ? C31' P1E C21E C22E -102.6(16) . . . . ? C32E P1E C21E C26E 84.2(17) . . . . ? C41' P1E C21E C26E -43.5(15) . . . . ? C21' P1E C21E C26E 101(3) . . . . ? C41E P1E C21E C26E -39.8(16) . . . . ? C11E P1E C21E C26E -157.9(13) . . . . ? C31' P1E C21E C26E 70.9(17) . . . . ? C26E C21E C22E C23E 0.1 . . . . ? P1E C21E C22E C23E 173.4(19) . . . . ? C21E C22E C23E C24E 0.0 . . . . ? C22E C23E C24E C25E 0.0 . . . . ? C23E C24E C25E C26E 0.0 . . . . ? C24E C25E C26E C21E 0.0 . . . . ? C22E C21E C26E C25E -0.1 . . . . ? P1E C21E C26E C25E -173.7(18) . . . . ? C36E C31E C32E C33E 0.0 . . . . ? C36E C31E C32E P1E 180(2) . . . . ? C41' P1E C32E C31E -78.7(15) . . . . ? C21' P1E C32E C31E 164.6(13) . . . . ? C41E P1E C32E C31E -69.8(16) . . . . ? C11E P1E C32E C31E 52.4(14) . . . . ? C21E P1E C32E C31E 170.7(13) . . . . ? C31' P1E C32E C31E -53(4) . . . . ? C41' P1E C32E C33E 101.1(17) . . . . ? C21' P1E C32E C33E -15.6(16) . . . . ? C41E P1E C32E C33E 110.0(17) . . . . ? C11E P1E C32E C33E -127.8(14) . . . . ? C21E P1E C32E C33E -9(2) . . . . ? C31' P1E C32E C33E 127(5) . . . . ? C31E C32E C33E C34E 0.0 . . . . ? P1E C32E C33E C34E -180(2) . . . . ? C32E C33E C34E C35E 0.0 . . . . ? C33E C34E C35E C36E 0.0 . . . . ? C32E C31E C36E C35E 0.0 . . . . ? C34E C35E C36E C31E 0.0 . . . . ? C32E P1E C41E C42E 1.3(19) . . . . ? C41' P1E C41E C42E 143(6) . . . . ? C21' P1E C41E C42E 110.1(16) . . . . ? C11E P1E C41E C42E -118.6(14) . . . . ? C21E P1E C41E C42E 125.7(16) . . . . ? C31' P1E C41E C42E -3.4(16) . . . . ? C32E P1E C41E C46E -176.1(15) . . . . ? C41' P1E C41E C46E -34(5) . . . . ? C21' P1E C41E C46E -67.2(18) . . . . ? C11E P1E C41E C46E 64.1(17) . . . . ? C21E P1E C41E C46E -51.6(17) . . . . ? C31' P1E C41E C46E 179.2(15) . . . . ? C46E C41E C42E C43E 0.0 . . . . ? P1E C41E C42E C43E -177(2) . . . . ? C41E C42E C43E C44E 0.0 . . . . ? C42E C43E C44E C45E 0.0 . . . . ? C43E C44E C45E C46E 0.0 . . . . ? C44E C45E C46E C41E 0.0 . . . . ? C42E C41E C46E C45E 0.0 . . . . ? P1E C41E C46E C45E 177(2) . . . . ? C32E P1E C21' C22' -149.7(13) . . . . ? C41' P1E C21' C22' 84.0(13) . . . . ? C41E P1E C21' C22' 91.1(15) . . . . ? C11E P1E C21' C22' -40.5(13) . . . . ? C21E P1E C21' C22' 46(3) . . . . ? C31' P1E C21' C22' -159.6(11) . . . . ? C32E P1E C21' C26' 41.8(15) . . . . ? C41' P1E C21' C26' -84.6(14) . . . . ? C41E P1E C21' C26' -77.4(17) . . . . ? C11E P1E C21' C26' 151.0(12) . . . . ? C21E P1E C21' C26' -123(4) . . . . ? C31' P1E C21' C26' 31.8(15) . . . . ? C26' C21' C22' C23' 0.0 . . . . ? P1E C21' C22' C23' -168.7(15) . . . . ? C21' C22' C23' C24' 0.0 . . . . ? C22' C23' C24' C25' 0.0 . . . . ? C23' C24' C25' C26' 0.0 . . . . ? C24' C25' C26' C21' 0.0 . . . . ? C22' C21' C26' C25' 0.0 . . . . ? P1E C21' C26' C25' 168.3(16) . . . . ? C32E P1E C31' C32' 15(4) . . . . ? C41' P1E C31' C32' 172.4(11) . . . . ? C21' P1E C31' C32' 54.2(13) . . . . ? C41E P1E C31' C32' 179.4(13) . . . . ? C11E P1E C31' C32' -65.0(12) . . . . ? C21E P1E C31' C32' 65.2(15) . . . . ? C32E P1E C31' C36' -165(4) . . . . ? C41' P1E C31' C36' -8.1(14) . . . . ? C21' P1E C31' C36' -126.2(12) . . . . ? C41E P1E C31' C36' -1.0(14) . . . . ? C11E P1E C31' C36' 114.6(12) . . . . ? C21E P1E C31' C36' -115.2(15) . . . . ? C36' C31' C32' C33' 0.0 . . . . ? P1E C31' C32' C33' 179.6(14) . . . . ? C31' C32' C33' C34' 0.0 . . . . ? C32' C33' C34' C35' 0.0 . . . . ? C33' C34' C35' C36' 0.0 . . . . ? C34' C35' C36' C31' 0.0 . . . . ? C32' C31' C36' C35' 0.0 . . . . ? P1E C31' C36' C35' -179.6(14) . . . . ? C32E P1E C41' C42' 75.3(15) . . . . ? C21' P1E C41' C42' -176.9(11) . . . . ? C41E P1E C41' C42' 33(5) . . . . ? C11E P1E C41' C42' -53.5(14) . . . . ? C21E P1E C41' C42' -163.8(13) . . . . ? C31' P1E C41' C42' 68.0(13) . . . . ? C32E P1E C41' C46' -107.3(15) . . . . ? C21' P1E C41' C46' 0.5(14) . . . . ? C41E P1E C41' C46' -149(6) . . . . ? C11E P1E C41' C46' 123.9(11) . . . . ? C21E P1E C41' C46' 13.6(14) . . . . ? C31' P1E C41' C46' -114.6(12) . . . . ? C46' C41' C42' C43' 0.0 . . . . ? P1E C41' C42' C43' 177.4(16) . . . . ? C41' C42' C43' C44' 0.0 . . . . ? C42' C43' C44' C45' 0.0 . . . . ? C43' C44' C45' C46' 0.0 . . . . ? C44' C45' C46' C41' 0.0 . . . . ? C42' C41' C46' C45' 0.0 . . . . ? P1E C41' C46' C45' -177.4(16) . . . . ? C41F P1F C11F C16F -49.4(16) . . . . ? C31" P1F C11F C16F 173.9(13) . . . . ? C21" P1F C11F C16F 49.1(15) . . . . ? C21F P1F C11F C16F 74.1(16) . . . . ? C31F P1F C11F C16F -172.0(14) . . . . ? C41" P1F C11F C16F -64.9(15) . . . . ? C41F P1F C11F C12F 132.1(14) . . . . ? C31" P1F C11F C12F -4.6(15) . . . . ? C21" P1F C11F C12F -129.4(13) . . . . ? C21F P1F C11F C12F -104.4(14) . . . . ? C31F P1F C11F C12F 9.5(16) . . . . ? C41" P1F C11F C12F 116.6(13) . . . . ? C16F C11F C12F C13F 1(2) . . . . ? P1F C11F C12F C13F 179.7(11) . . . . ? C11F C12F C13F C14F 0(2) . . . . ? C12F C13F C14F C15F 0(3) . . . . ? C13F C14F C15F C16F -1(3) . . . . ? C12F C11F C16F C15F -2(3) . . . . ? P1F C11F C16F C15F 179.1(14) . . . . ? C14F C15F C16F C11F 2(3) . . . . ? C41F P1F C21F C22F 90.3(17) . . . . ? C31" P1F C21F C22F -143.9(15) . . . . ? C11F P1F C21F C22F -29.3(17) . . . . ? C21" P1F C21F C22F 68(3) . . . . ? C31F P1F C21F C22F -147.1(15) . . . . ? C41" P1F C21F C22F 101.6(16) . . . . ? C41F P1F C21F C26F -84.3(17) . . . . ? C31" P1F C21F C26F 41.4(15) . . . . ? C11F P1F C21F C26F 156.0(13) . . . . ? C21" P1F C21F C26F -107(3) . . . . ? C31F P1F C21F C26F 38.3(17) . . . . ? C41" P1F C21F C26F -73.1(18) . . . . ? C26F C21F C22F C23F -0.1 . . . . ? P1F C21F C22F C23F -174.7(18) . . . . ? C21F C22F C23F C24F 0.0 . . . . ? C22F C23F C24F C25F 0.0 . . . . ? C23F C24F C25F C26F 0.0 . . . . ? C24F C25F C26F C21F 0.0 . . . . ? C22F C21F C26F C25F 0.1 . . . . ? P1F C21F C26F C25F 174.8(18) . . . . ? C41F P1F C31F C32F 169.3(15) . . . . ? C31" P1F C31F C32F 32(4) . . . . ? C11F P1F C31F C32F -70.8(16) . . . . ? C21" P1F C31F C32F 61.5(18) . . . . ? C21F P1F C31F C32F 45.6(17) . . . . ? C41" P1F C31F C32F 175.1(15) . . . . ? C41F P1F C31F C36F -5.5(18) . . . . ? C31" P1F C31F C36F -143(5) . . . . ? C11F P1F C31F C36F 114.4(13) . . . . ? C21" P1F C31F C36F -113.3(15) . . . . ? C21F P1F C31F C36F -129.2(15) . . . . ? C41" P1F C31F C36F 0.2(15) . . . . ? C36F C31F C32F C33F 0.0 . . . . ? P1F C31F C32F C33F -175(2) . . . . ? C31F C32F C33F C34F 0.0 . . . . ? C32F C33F C34F C35F 0.0 . . . . ? C33F C34F C35F C36F 0.0 . . . . ? C34F C35F C36F C31F 0.0 . . . . ? C32F C31F C36F C35F 0.0 . . . . ? P1F C31F C36F C35F 175.0(19) . . . . ? C31" P1F C41F C42F 83.9(16) . . . . ? C11F P1F C41F C42F -48.1(15) . . . . ? C21" P1F C41F C42F -159.4(14) . . . . ? C21F P1F C41F C42F -168.2(14) . . . . ? C31F P1F C41F C42F 73.4(16) . . . . ? C41" P1F C41F C42F 51(4) . . . . ? C31" P1F C41F C46F -93.6(17) . . . . ? C11F P1F C41F C46F 134.4(14) . . . . ? C21" P1F C41F C46F 23.1(15) . . . . ? C21F P1F C41F C46F 14.3(19) . . . . ? C31F P1F C41F C46F -104.1(17) . . . . ? C41" P1F C41F C46F -127(5) . . . . ? C46F C41F C42F C43F 0.0 . . . . ? P1F C41F C42F C43F -177.6(19) . . . . ? C41F C42F C43F C44F 0.0 . . . . ? C42F C43F C44F C45F 0.0 . . . . ? C43F C44F C45F C46F 0.0 . . . . ? C44F C45F C46F C41F 0.0 . . . . ? C42F C41F C46F C45F 0.0 . . . . ? P1F C41F C46F C45F 177(2) . . . . ? C41F P1F C21" C22" 151.4(13) . . . . ? C31" P1F C21" C22" -83.6(13) . . . . ? C11F P1F C21" C22" 42.0(13) . . . . ? C21F P1F C21" C22" -49(3) . . . . ? C31F P1F C21" C22" -90.6(14) . . . . ? C41" P1F C21" C22" 159.0(11) . . . . ? C41F P1F C21" C26" -40.1(15) . . . . ? C31" P1F C21" C26" 85.0(14) . . . . ? C11F P1F C21" C26" -149.5(12) . . . . ? C21F P1F C21" C26" 119(3) . . . . ? C31F P1F C21" C26" 77.9(16) . . . . ? C41" P1F C21" C26" -32.5(14) . . . . ? C26" C21" C22" C23" 0.0 . . . . ? P1F C21" C22" C23" 168.8(13) . . . . ? C21" C22" C23" C24" 0.0 . . . . ? C22" C23" C24" C25" 0.0 . . . . ? C23" C24" C25" C26" 0.0 . . . . ? C24" C25" C26" C21" 0.0 . . . . ? C22" C21" C26" C25" 0.0 . . . . ? P1F C21" C26" C25" -168.1(14) . . . . ? C41F P1F C31" C36" -74.1(15) . . . . ? C11F P1F C31" C36" 55.8(12) . . . . ? C21" P1F C31" C36" 179.6(10) . . . . ? C21F P1F C31" C36" 166.5(12) . . . . ? C31F P1F C31" C36" -27(4) . . . . ? C41" P1F C31" C36" -65.6(12) . . . . ? C41F P1F C31" C32" 106.7(14) . . . . ? C11F P1F C31" C32" -123.5(10) . . . . ? C21" P1F C31" C32" 0.4(13) . . . . ? C21F P1F C31" C32" -12.7(12) . . . . ? C31F P1F C31" C32" 154(5) . . . . ? C41" P1F C31" C32" 115.2(11) . . . . ? C36" C31" C32" C33" 0.0 . . . . ? P1F C31" C32" C33" 179.3(14) . . . . ? C31" C32" C33" C34" 0.0 . . . . ? C32" C33" C34" C35" 0.0 . . . . ? C33" C34" C35" C36" 0.0 . . . . ? C32" C31" C36" C35" 0.0 . . . . ? P1F C31" C36" C35" -179.2(14) . . . . ? C34" C35" C36" C31" 0.0 . . . . ? C41F P1F C41" C42" -16(4) . . . . ? C31" P1F C41" C42" -166.2(11) . . . . ? C11F P1F C41" C42" 70.4(12) . . . . ? C21" P1F C41" C42" -46.9(13) . . . . ? C21F P1F C41" C42" -60.2(16) . . . . ? C31F P1F C41" C42" -174.5(13) . . . . ? C41F P1F C41" C46" 166(5) . . . . ? C31" P1F C41" C46" 15.4(14) . . . . ? C11F P1F C41" C46" -108.0(11) . . . . ? C21" P1F C41" C46" 134.7(12) . . . . ? C21F P1F C41" C46" 121.4(14) . . . . ? C31F P1F C41" C46" 7.1(14) . . . . ? C46" C41" C42" C43" 0.0 . . . . ? P1F C41" C42" C43" -178.5(15) . . . . ? C41" C42" C43" C44" 0.0 . . . . ? C42" C43" C44" C45" 0.0 . . . . ? C43" C44" C45" C46" 0.0 . . . . ? C42" C41" C46" C45" 0.0 . . . . ? P1F C41" C46" C45" 178.5(15) . . . . ? C44" C45" C46" C41" 0.0 . . . . ? S3C O32' Na1 O41A 170(5) . . . 1_545 ? S3C O32' Na1 O112 -36(5) . . . . ? S3C O32' Na1 O13A 62(5) . . . . ? S3C O32' Na1 O111 -104(6) . . . . ? S3C O32' Na1 O32C 51(4) . . . . ? S1A O13A Na1 O32' 138.6(12) . . . . ? S1A O13A Na1 O41A 50.8(13) . . . 1_545 ? S1A O13A Na1 O112 -130.9(14) . . . . ? S1A O13A Na1 O111 -44.7(11) . . . . ? S1A O13A Na1 O32C 143.9(12) . . . . ? S3C O32C Na1 O32' -27.3(19) . . . . ? S3C O32C Na1 O41A -88.2(19) . . . 1_545 ? S3C O32C Na1 O112 64(2) . . . . ? S3C O32C Na1 O13A 164(2) . . . . ? S3C O32C Na1 O111 130(3) . . . . ? S4C O43C Na2 O301 -36(12) . . . . ? S4C O43C Na2 O23C -167(12) . . . 2_655 ? S4C O43C Na2 O201 77(12) . . . . ? S4C O43C Na2 O211 85(12) . . . . ? _diffrn_measured_fraction_theta_max 0.968 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.968 _refine_diff_density_max 3.165 _refine_diff_density_min -2.297 _refine_diff_density_rms 0.213 # Attachment 'cmpnd3.cif' data_cmpnd3 _database_code_depnum_ccdc_archive 'CCDC 625509' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety '4(C28 H20 O16 S4), 4(C25 H22 P), 2.5(C H4 O), Cl, Gd5.33, 63(H2 O)' _chemical_formula_sum 'C217 H314 Cl Gd5.33 O132 P4 S16' _chemical_formula_weight 6545.11 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' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Gd Gd -0.1653 3.9035 '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 14.624(1) _cell_length_b 19.987(2) _cell_length_c 25.192(2) _cell_angle_alpha 67.801(1) _cell_angle_beta 74.982(1) _cell_angle_gamma 89.740(1) _cell_volume 6548.7(9) _cell_formula_units_Z 1 _cell_measurement_temperature 153(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description plate _exptl_crystal_colour colorless _exptl_crystal_size_max 0.60 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.25 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.660 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3346 _exptl_absorpt_coefficient_mu 1.599 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.4472 _exptl_absorpt_correction_T_max 0.6907 _exptl_absorpt_process_details 'SADABS (Bruker, 1997)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 153(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker AXS CCD' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 60999 _diffrn_reflns_av_R_equivalents 0.0192 _diffrn_reflns_av_sigmaI/netI 0.0328 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -26 _diffrn_reflns_limit_k_max 26 _diffrn_reflns_limit_l_min -33 _diffrn_reflns_limit_l_max 33 _diffrn_reflns_theta_min 1.48 _diffrn_reflns_theta_max 28.27 _reflns_number_total 31133 _reflns_number_gt 24915 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'Bruker SHELXTL, v. 5.1' _computing_structure_refinement 'Bruker SHELXTL, v. 5.1' _computing_molecular_graphics 'X-Seed 2.0 (Barbour, 2001)' _computing_publication_material 'Bruker SHELXTL, v. 5.1' _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^)+(0.0909P)^2^+50.8712P] 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 31133 _refine_ls_number_parameters 1616 _refine_ls_number_restraints 12 _refine_ls_R_factor_all 0.0874 _refine_ls_R_factor_gt 0.0699 _refine_ls_wR_factor_ref 0.1950 _refine_ls_wR_factor_gt 0.1794 _refine_ls_goodness_of_fit_ref 1.048 _refine_ls_restrained_S_all 1.055 _refine_ls_shift/su_max 0.025 _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 Gd1 Gd 0.61747(3) 0.47674(3) 0.51650(2) 0.03340(11) Uani 0.67 1 d P . . O11W O 0.5031(8) 0.3729(6) 0.5666(5) 0.109(3) Uiso 1 1 d . A . O12W O 0.6808(8) 0.5850(6) 0.4294(5) 0.115(3) Uiso 1 1 d . A . H12C H 0.7065 0.5884 0.3896 0.138 Uiso 1 1 calc R . . C12W C 0.6716(8) 0.6453(6) 0.4501(5) 0.069(3) Uiso 1 1 d . . . H12D H 0.6968 0.6913 0.4160 0.104 Uiso 1 1 calc R A . H12E H 0.7076 0.6376 0.4794 0.104 Uiso 1 1 calc R . . H12F H 0.6043 0.6471 0.4685 0.104 Uiso 1 1 calc R . . O13W O 0.6305(8) 0.3730(6) 0.5908(5) 0.046(2) Uiso 0.50 1 d P A 1 Cl1 Cl 0.6554(3) 0.4606(3) 0.6266(2) 0.0620(11) Uiso 0.50 1 d P A 1 O13' O 0.6488(6) 0.3930(5) 0.6083(4) 0.0283(17) Uiso 0.50 1 d P A 2 O15W O 0.7732(4) 0.4230(3) 0.4847(3) 0.0520(13) Uiso 1 1 d . A . O16W O 0.7368(4) 0.5360(3) 0.5341(3) 0.0551(14) Uiso 1 1 d . A . O17W O 0.4817(8) 0.5222(6) 0.4842(5) 0.047(2) Uiso 0.50 1 d P . . Gd2 Gd 0.245314(19) 0.148543(17) 0.846753(15) 0.02995(8) Uani 1 1 d . . . O21W O 0.1416(3) 0.1353(2) 0.7918(2) 0.0343(10) Uani 1 1 d . B . O22W O 0.1147(3) 0.0597(2) 0.91456(19) 0.0288(8) Uani 1 1 d . B . O23W O 0.2802(3) 0.0320(2) 0.84232(19) 0.0286(9) Uani 1 1 d . B . O24W O 0.3506(5) 0.2250(4) 0.8648(3) 0.0223(15) Uiso 0.50 1 d P B 1 O25W O 0.1211(6) 0.2227(5) 0.8742(4) 0.0343(19) Uiso 0.50 1 d P B 1 O26W O 0.2141(6) 0.2663(4) 0.7991(4) 0.0261(16) Uiso 0.50 1 d P B 1 O27W O 0.3880(11) 0.1171(8) 0.8728(7) 0.074(4) Uiso 0.50 1 d P B 1 O28W O 0.2324(7) 0.1537(6) 0.9404(5) 0.043(2) Uiso 0.50 1 d P B 1 H28A H 0.2392 0.1137 0.9743 0.052 Uiso 0.50 1 calc PR B 1 C28W C 0.2131(12) 0.2241(9) 0.9404(8) 0.050(4) Uiso 0.50 1 d P B 1 H28B H 0.2082 0.2238 0.9800 0.076 Uiso 0.50 1 calc PR B 1 H28C H 0.1531 0.2363 0.9304 0.076 Uiso 0.50 1 calc PR B 1 H28D H 0.2649 0.2604 0.9107 0.076 Uiso 0.50 1 calc PR B 1 O24' O 0.3251(7) 0.2600(6) 0.8429(5) 0.041(2) Uiso 0.50 1 d P B 2 H24C H 0.3696 0.2917 0.8072 0.050 Uiso 0.50 1 calc PR B 2 C24' C 0.3032(13) 0.2755(10) 0.8947(8) 0.054(4) Uiso 0.50 1 d P B 2 H24D H 0.3399 0.3210 0.8865 0.081 Uiso 0.50 1 calc PR B 2 H24E H 0.3196 0.2359 0.9271 0.081 Uiso 0.50 1 calc PR B 2 H24F H 0.2350 0.2805 0.9066 0.081 Uiso 0.50 1 calc PR B 2 O25' O 0.1504(5) 0.1777(4) 0.9295(3) 0.0219(15) Uiso 0.50 1 d P B 2 H25C H 0.1345 0.1408 0.9686 0.026 Uiso 0.50 1 calc PR B 2 C25' C 0.1196(12) 0.2439(9) 0.9219(8) 0.049(4) Uiso 0.50 1 d P B 2 H25D H 0.0829 0.2435 0.9605 0.074 Uiso 0.50 1 calc PR B 2 H25E H 0.0791 0.2552 0.8947 0.074 Uiso 0.50 1 calc PR B 2 H25F H 0.1744 0.2808 0.9049 0.074 Uiso 0.50 1 calc PR B 2 O26' O 0.2336(7) 0.2661(5) 0.7523(4) 0.040(2) Uiso 0.50 1 d P C 2 O27' O 0.3169(6) 0.0751(5) 0.9281(4) 0.0316(18) Uiso 0.50 1 d P B 2 Gd3 Gd -0.21671(2) 0.171912(15) 0.793362(16) 0.03244(9) Uani 1 1 d . . . O31W O -0.3080(4) 0.0932(3) 0.7708(3) 0.0632(19) Uani 1 1 d . . . O32W O -0.2867(3) 0.2467(2) 0.7144(2) 0.0351(10) Uani 1 1 d . . . O33W O -0.0877(4) 0.2304(3) 0.7054(3) 0.0560(15) Uani 1 1 d . . . O34W O -0.0967(4) 0.1856(2) 0.8381(3) 0.0484(14) Uani 1 1 d . . . O35W O -0.2570(4) 0.0775(2) 0.8928(2) 0.0396(11) Uani 1 1 d . . . O36W O -0.3751(4) 0.1810(3) 0.8465(3) 0.0540(14) Uani 1 1 d . . . O37W O -0.2148(3) 0.2902(3) 0.7950(3) 0.0424(12) Uani 1 1 d . . . O1 O 0.3849(3) 0.1412(2) 0.46639(19) 0.0314(9) Uani 1 1 d . . . H1 H 0.3929 0.1141 0.4993 0.047 Uiso 0.50 1 calc PR D 1 H1' H 0.3258 0.1405 0.4687 0.047 Uiso 0.50 1 d PR D 2 C11 C 0.4213(4) 0.2103(3) 0.4517(2) 0.0244(11) Uani 1 1 d . . . C12 C 0.4995(4) 0.2200(3) 0.4721(2) 0.0248(11) Uani 1 1 d . . . C13 C 0.5399(4) 0.2899(3) 0.4560(2) 0.0252(11) Uani 1 1 d . . . H13 H 0.5927 0.2972 0.4694 0.030 Uiso 1 1 calc R . . C14 C 0.5033(4) 0.3499(3) 0.4201(2) 0.0220(10) Uani 1 1 d . A . C15 C 0.4255(4) 0.3398(3) 0.4011(2) 0.0239(11) Uani 1 1 d . . . H15 H 0.4006 0.3808 0.3773 0.029 Uiso 1 1 calc R . . C16 C 0.3832(4) 0.2701(3) 0.4163(2) 0.0238(11) Uani 1 1 d . . . S1 S 0.55843(10) 0.43774(8) 0.39719(7) 0.0274(3) Uani 1 1 d . . . O11 O 0.6134(3) 0.4341(3) 0.4388(2) 0.0333(9) Uani 1 1 d . A . O12 O 0.6204(5) 0.4585(3) 0.3381(2) 0.0614(18) Uani 1 1 d . A . O13 O 0.4816(4) 0.4832(3) 0.4020(4) 0.070(2) Uani 1 1 d . . . C1 C 0.5391(4) 0.1556(3) 0.5112(3) 0.0297(12) Uani 1 1 d . . . H1A H 0.6052 0.1702 0.5087 0.036 Uiso 1 1 calc R . . H1B H 0.5409 0.1163 0.4962 0.036 Uiso 1 1 calc R . . O2 O 0.4025(4) 0.0276(3) 0.5673(2) 0.0384(10) Uani 1 1 d . . . H2 H 0.3457 0.0099 0.5771 0.058 Uiso 0.50 1 calc PR E 1 H2' H 0.4198 0.0548 0.5303 0.058 Uiso 0.50 1 d PR E 2 C21 C 0.4106(4) 0.0675(3) 0.5998(2) 0.0252(11) Uani 1 1 d . . . C22 C 0.3511(4) 0.0457(3) 0.6584(2) 0.0240(11) Uani 1 1 d . . . C23 C 0.3656(4) 0.0817(3) 0.6937(2) 0.0254(11) Uani 1 1 d . . . H23 H 0.3271 0.0669 0.7337 0.030 Uiso 1 1 calc R . . C24 C 0.4365(4) 0.1395(3) 0.6702(2) 0.0271(11) Uani 1 1 d . B . C25 C 0.4923(4) 0.1625(3) 0.6119(3) 0.0289(12) Uani 1 1 d . . . H25 H 0.5395 0.2027 0.5964 0.035 Uiso 1 1 calc R . . C26 C 0.4795(4) 0.1271(3) 0.5761(2) 0.0253(11) Uani 1 1 d . . . S2 S 0.46323(11) 0.17780(10) 0.71764(7) 0.0373(4) Uani 1 1 d . . . O21 O 0.3733(3) 0.1798(3) 0.7592(2) 0.0344(10) Uani 1 1 d . B . O22 O 0.5203(4) 0.1274(5) 0.7513(3) 0.075(2) Uani 1 1 d . B . O23 O 0.5124(7) 0.2482(4) 0.6802(3) 0.105(4) Uani 1 1 d . B . C2 C 0.2726(4) -0.0173(3) 0.6842(2) 0.0239(11) Uani 1 1 d . . . H2A H 0.2886 -0.0492 0.6619 0.029 Uiso 1 1 calc R . . H2B H 0.2706 -0.0463 0.7263 0.029 Uiso 1 1 calc R . . O3 O 0.2093(3) 0.0248(2) 0.57999(18) 0.0326(9) Uani 1 1 d . . . H3 H 0.2038 0.0581 0.5488 0.049 Uiso 0.50 1 calc PR F 1 H3' H 0.2661 0.0277 0.5821 0.049 Uiso 0.50 1 d PR F 2 C31 C 0.1486(4) 0.0309(3) 0.6281(2) 0.0268(11) Uani 1 1 d . . . C32 C 0.0603(4) 0.0586(3) 0.6254(2) 0.0296(13) Uani 1 1 d . . . C33 C -0.0025(4) 0.0582(3) 0.6772(3) 0.0280(12) Uani 1 1 d . . . H33 H -0.0623 0.0766 0.6760 0.034 Uiso 1 1 calc R . . C34 C 0.0214(4) 0.0312(3) 0.7311(2) 0.0238(11) Uani 1 1 d . . . C35 C 0.1097(4) 0.0065(3) 0.7329(2) 0.0210(10) Uani 1 1 d . . . H35 H 0.1258 -0.0111 0.7697 0.025 Uiso 1 1 calc R . . C36 C 0.1748(4) 0.0071(3) 0.6817(2) 0.0232(11) Uani 1 1 d . . . S3 S -0.06295(10) 0.02226(7) 0.79770(6) 0.0242(3) Uani 1 1 d . . . O31 O -0.1257(3) 0.0795(2) 0.7805(2) 0.0317(9) Uani 1 1 d . . . O32 O -0.1160(3) -0.0497(2) 0.8226(2) 0.0349(10) Uani 1 1 d . . . O33 O -0.0110(3) 0.0308(3) 0.83718(19) 0.0328(9) Uani 1 1 d . . . C3 C 0.0328(5) 0.0867(4) 0.5670(3) 0.0363(15) Uani 1 1 d . . . H3A H 0.0536 0.0542 0.5457 0.044 Uiso 1 1 calc R . . H3B H -0.0374 0.0851 0.5760 0.044 Uiso 1 1 calc R . . O4 O 0.2093(3) 0.1198(2) 0.4771(2) 0.0352(10) Uani 1 1 d . . . H4 H 0.2679 0.1327 0.4621 0.053 Uiso 0.50 1 calc PR G 1 H4' H 0.1996 0.0858 0.5114 0.053 Uiso 0.50 1 d PR G 2 C41 C 0.1649(4) 0.1757(3) 0.4822(2) 0.0259(11) Uani 1 1 d . . . C42 C 0.2032(4) 0.2479(3) 0.4435(2) 0.0237(11) Uani 1 1 d . . . C43 C 0.1554(4) 0.3059(3) 0.4504(3) 0.0330(13) Uani 1 1 d . . . H43 H 0.1814 0.3543 0.4248 0.040 Uiso 1 1 calc R . . C44 C 0.0697(5) 0.2935(4) 0.4947(3) 0.0367(15) Uani 1 1 d . . . C45 C 0.0313(4) 0.2223(4) 0.5324(3) 0.0345(14) Uani 1 1 d . . . H45 H -0.0269 0.2141 0.5627 0.041 Uiso 1 1 calc R . . C46 C 0.0765(4) 0.1640(3) 0.5263(2) 0.0277(12) Uani 1 1 d . . . S4 S 0.01169(14) 0.36900(15) 0.50091(15) 0.0733(9) Uani 1 1 d . . . O41 O -0.0762(5) 0.3399(6) 0.5476(7) 0.164(7) Uani 1 1 d . . . O42 O 0.0756(4) 0.4099(3) 0.5164(3) 0.0520(15) Uani 1 1 d . . . O43 O -0.0050(7) 0.4102(5) 0.4426(6) 0.124(4) Uani 1 1 d . . . C4 C 0.2972(4) 0.2615(3) 0.3959(2) 0.0262(11) Uani 1 1 d . . . H4A H 0.3033 0.2204 0.3828 0.031 Uiso 1 1 calc R . . H4B H 0.2964 0.3060 0.3609 0.031 Uiso 1 1 calc R . . O5 O 0.0988(3) 0.3915(2) 1.03578(18) 0.0278(8) Uani 1 1 d . . . H5 H 0.1519 0.3805 1.0417 0.042 Uiso 0.50 1 calc PR H 1 H5' H 0.1067 0.4221 1.0002 0.042 Uiso 0.50 1 d PR H 2 C51 C 0.0454(4) 0.3306(3) 1.0448(2) 0.0217(10) Uani 1 1 d . I . C52 C 0.0587(4) 0.2636(3) 1.0864(2) 0.0247(11) Uani 1 1 d . . . C53 C 0.0008(4) 0.2017(3) 1.0973(2) 0.0250(11) Uani 1 1 d . I . H53 H 0.0095 0.1558 1.1250 0.030 Uiso 1 1 calc R . . C54 C -0.0697(4) 0.2065(3) 1.0679(2) 0.0218(10) Uani 1 1 d . . . C55 C -0.0811(4) 0.2733(3) 1.0269(2) 0.0216(10) Uani 1 1 d . I . H55 H -0.1281 0.2761 1.0064 0.026 Uiso 1 1 calc R . . C56 C -0.0256(4) 0.3357(3) 1.0151(2) 0.0199(10) Uani 1 1 d . . . S5 S -0.14226(9) 0.12867(7) 1.08163(6) 0.0218(3) Uani 1 1 d . I . O51 O -0.1719(3) 0.0868(2) 1.14589(18) 0.0288(9) Uani 1 1 d . . . O52 O -0.2211(3) 0.1535(2) 1.0570(2) 0.0330(10) Uani 1 1 d . . . O53 O -0.0819(3) 0.0880(2) 1.0506(2) 0.0324(9) Uani 1 1 d . . . C5 C 0.1320(5) 0.2589(4) 1.1203(3) 0.0355(15) Uani 0.50 1 d P I 1 H5A H 0.1135 0.2149 1.1578 0.043 Uiso 0.50 1 calc PR I 1 H5B H 0.1308 0.3016 1.1313 0.043 Uiso 0.50 1 calc PR I 1 O6 O 0.2708(6) 0.3843(4) 1.0579(4) 0.0212(10) Uiso 0.50 1 d PD I 1 H6 H 0.2865 0.4190 1.0243 0.032 Uiso 0.50 1 calc PR I 1 C61 C 0.3015(5) 0.3222(3) 1.0520(3) 0.0147(11) Uiso 0.50 1 d PGD I 1 C62 C 0.3922(5) 0.3261(3) 1.0144(3) 0.0164(11) Uiso 0.50 1 d PGD I 1 C63 C 0.4257(5) 0.2636(4) 1.0070(3) 0.0185(13) Uiso 0.50 1 d PGD I 1 H63 H 0.4873 0.2663 0.9814 0.022 Uiso 0.50 1 calc PR I 1 C64 C 0.3686(4) 0.1972(4) 1.0373(2) 0.0175(13) Uiso 0.50 1 d PGD I 1 C65 C 0.2779(5) 0.1933(4) 1.0749(3) 0.0186(14) Uiso 0.50 1 d PGD I 1 H65 H 0.2391 0.1481 1.0955 0.022 Uiso 0.50 1 calc PR I 1 C66 C 0.2444(4) 0.2557(4) 1.0823(3) 0.0183(13) Uiso 0.50 1 d PGD I 1 S6 S 0.4161(2) 0.11979(16) 1.02932(15) 0.0300(5) Uiso 0.50 1 d PD I 1 O61 O 0.4959(7) 0.1085(5) 1.0560(5) 0.040(2) Uiso 0.50 1 d P I 1 O62 O 0.3305(9) 0.0705(7) 1.0492(6) 0.038(3) Uiso 0.50 1 d P I 1 O63 O 0.4543(7) 0.1355(6) 0.9655(5) 0.042(2) Uiso 0.50 1 d P I 1 C6 C 0.4448(4) 0.4010(3) 0.9740(2) 0.0203(10) Uani 0.50 1 d P I 1 H6A H 0.4170 0.4376 0.9894 0.024 Uiso 0.50 1 calc PR I 1 H6B H 0.5126 0.4009 0.9737 0.024 Uiso 0.50 1 calc PR I 1 C5' C 0.1320(5) 0.2589(4) 1.1203(3) 0.0355(15) Uani 0.50 1 d P I 2 H5'A H 0.1222 0.2966 1.1373 0.043 Uiso 0.50 1 calc PR I 2 H5'B H 0.1185 0.2111 1.1542 0.043 Uiso 0.50 1 calc PR I 2 O6' O 0.2551(6) 0.3964(4) 1.0544(4) 0.0212(10) Uiso 0.50 1 d PD I 2 H6' H 0.2024 0.4000 1.0466 0.032 Uiso 0.50 1 calc PR I 2 C61' C 0.2867(5) 0.3321(3) 1.0552(3) 0.0147(11) Uiso 0.50 1 d PGD I 2 C62' C 0.3788(5) 0.3313(3) 1.0212(3) 0.0164(11) Uiso 0.50 1 d PGD I 2 C63' C 0.4117(5) 0.2654(4) 1.0212(3) 0.0185(13) Uiso 0.50 1 d PGD I 2 H63' H 0.4742 0.2648 0.9982 0.022 Uiso 0.50 1 calc PR I 2 C64' C 0.3525(4) 0.2003(4) 1.0553(2) 0.0175(13) Uiso 0.50 1 d PGD I 2 C65' C 0.2604(5) 0.2011(4) 1.0892(3) 0.0186(14) Uiso 0.50 1 d PGD I 2 H65' H 0.2202 0.1569 1.1123 0.022 Uiso 0.50 1 calc PR I 2 C66' C 0.2274(4) 0.2670(4) 1.0892(3) 0.0183(13) Uiso 0.50 1 d PGD I 2 S6' S 0.3971(2) 0.11520(16) 1.05902(15) 0.0300(5) Uiso 0.50 1 d PD I 2 O61' O 0.4886(8) 0.1309(6) 1.0149(5) 0.045(2) Uiso 0.50 1 d P I 2 O62' O 0.4116(8) 0.0859(6) 1.1209(5) 0.048(2) Uiso 0.50 1 d P I 2 O63' O 0.3343(12) 0.0636(9) 1.0658(8) 0.063(5) Uiso 0.50 1 d P I 2 C6' C 0.4448(4) 0.4010(3) 0.9740(2) 0.0203(10) Uani 0.50 1 d P I 2 H6'A H 0.4283 0.4424 0.9859 0.024 Uiso 0.50 1 calc PR I 2 H6'B H 0.5117 0.3933 0.9741 0.024 Uiso 0.50 1 calc PR I 2 O7 O 0.3114(3) 0.4909(2) 0.92890(16) 0.0201(7) Uani 1 1 d . . . H7 H 0.2558 0.4919 0.9254 0.030 Uiso 0.50 1 calc PR J 1 H7' H 0.3100 0.4648 0.9648 0.030 Uiso 0.50 1 d PR J 2 C71 C 0.3652(3) 0.4625(3) 0.8921(2) 0.0159(9) Uani 1 1 d . I . C72 C 0.3517(3) 0.4755(2) 0.8358(2) 0.0151(9) Uani 1 1 d . . . C73 C 0.4113(3) 0.4470(3) 0.7984(2) 0.0178(9) Uani 1 1 d . . . H73 H 0.4033 0.4552 0.7603 0.021 Uiso 1 1 calc R . . C74 C 0.4824(3) 0.4064(3) 0.8174(2) 0.0196(10) Uani 1 1 d . . . C75 C 0.4957(4) 0.3934(3) 0.8732(2) 0.0199(10) Uani 1 1 d . I . H75 H 0.5452 0.3658 0.8851 0.024 Uiso 1 1 calc R . . C76 C 0.4368(3) 0.4205(3) 0.9110(2) 0.0172(9) Uani 1 1 d . . . S7 S 0.55627(9) 0.36695(7) 0.77260(6) 0.0234(3) Uani 1 1 d . . . O71 O 0.5444(3) 0.4011(3) 0.7131(2) 0.0371(10) Uani 1 1 d . . . O72 O 0.6530(3) 0.3803(2) 0.7748(2) 0.0318(9) Uani 1 1 d . . . O73 O 0.5235(3) 0.2894(2) 0.7993(2) 0.0322(9) Uani 1 1 d . . . C7 C 0.2749(3) 0.5211(3) 0.8147(2) 0.0165(9) Uani 1 1 d . I . H7A H 0.2948 0.5435 0.7705 0.020 Uiso 1 1 calc R . . H7B H 0.2696 0.5609 0.8293 0.020 Uiso 1 1 calc R . . O8 O 0.1399(3) 0.48537(19) 0.93119(16) 0.0198(7) Uani 1 1 d . . . H8 H 0.1128 0.4561 0.9661 0.030 Uiso 0.50 1 calc PR K 1 H8' H 0.1999 0.4863 0.9253 0.030 Uiso 0.50 1 d PR K 2 C81 C 0.1149(3) 0.4641(3) 0.8925(2) 0.0174(9) Uani 1 1 d . I . C82 C 0.0239(4) 0.4257(3) 0.9090(2) 0.0203(10) Uani 1 1 d . . . C83 C -0.0026(4) 0.4026(3) 0.8694(2) 0.0214(10) Uani 1 1 d . I . H83 H -0.0638 0.3772 0.8805 0.026 Uiso 1 1 calc R . . C84 C 0.0597(4) 0.4162(3) 0.8132(2) 0.0201(10) Uani 1 1 d . . . C85 C 0.1496(4) 0.4541(3) 0.7962(2) 0.0198(10) Uani 1 1 d . I . H85 H 0.1919 0.4630 0.7580 0.024 Uiso 1 1 calc R . . C86 C 0.1773(3) 0.4788(3) 0.8354(2) 0.0178(9) Uani 1 1 d . . . S8 S 0.02431(10) 0.38344(7) 0.76546(6) 0.0241(3) Uani 1 1 d . I . O81 O -0.0760(3) 0.3920(3) 0.7726(2) 0.0386(11) Uani 1 1 d . . . O82 O 0.0828(4) 0.4264(3) 0.7049(2) 0.0438(12) Uani 1 1 d . . . O83 O 0.0412(3) 0.3065(2) 0.7837(2) 0.0305(9) Uani 1 1 d . . . C8 C -0.0410(4) 0.4081(3) 0.9708(2) 0.0226(10) Uani 1 1 d . I . H8A H -0.1080 0.4068 0.9694 0.027 Uiso 1 1 calc R . . H8B H -0.0295 0.4469 0.9844 0.027 Uiso 1 1 calc R . . P1A P 0.86832(9) 0.21520(7) 0.40268(6) 0.0191(2) Uani 1 1 d . . . C11A C 0.7696(4) 0.2225(3) 0.3713(2) 0.0198(10) Uani 1 1 d . . . C12A C 0.7168(4) 0.1579(3) 0.3819(2) 0.0217(10) Uani 1 1 d . . . H12A H 0.7374 0.1122 0.4017 0.026 Uiso 1 1 calc R . . C13A C 0.6350(4) 0.1609(3) 0.3637(2) 0.0217(10) Uani 1 1 d . . . H13A H 0.5990 0.1173 0.3712 0.026 Uiso 1 1 calc R . . C14A C 0.6053(4) 0.2279(3) 0.3344(2) 0.0228(10) Uani 1 1 d . . . H14A H 0.5493 0.2298 0.3216 0.027 Uiso 1 1 calc R . . C15A C 0.6569(4) 0.2917(3) 0.3237(2) 0.0242(11) Uani 1 1 d . . . H15A H 0.6363 0.3372 0.3036 0.029 Uiso 1 1 calc R . . C16A C 0.7394(4) 0.2894(3) 0.3423(2) 0.0229(10) Uani 1 1 d . . . H16A H 0.7745 0.3332 0.3353 0.028 Uiso 1 1 calc R . . C21A C 0.8212(4) 0.1762(3) 0.4829(2) 0.0258(11) Uani 1 1 d . . . C22A C 0.7974(4) 0.1016(4) 0.5124(3) 0.0328(13) Uani 1 1 d . . . H22A H 0.8100 0.0708 0.4911 0.039 Uiso 1 1 calc R . . C23A C 0.7545(5) 0.0724(5) 0.5743(3) 0.050(2) Uani 1 1 d . . . H23A H 0.7376 0.0216 0.5952 0.059 Uiso 1 1 calc R . . C24A C 0.7371(5) 0.1185(6) 0.6046(3) 0.055(2) Uani 1 1 d . . . H24A H 0.7087 0.0987 0.6465 0.066 Uiso 1 1 calc R . . C25A C 0.7601(5) 0.1922(5) 0.5752(3) 0.051(2) Uani 1 1 d . . . H25A H 0.7474 0.2230 0.5966 0.061 Uiso 1 1 calc R . . C26A C 0.8020(5) 0.2218(4) 0.5139(3) 0.0365(14) Uani 1 1 d . . . H26A H 0.8176 0.2728 0.4933 0.044 Uiso 1 1 calc R . . C31A C 0.9493(4) 0.1583(3) 0.3792(2) 0.0210(10) Uani 1 1 d . . . C32A C 0.9588(4) 0.1538(3) 0.3239(2) 0.0243(11) Uani 1 1 d . . . H32A H 0.9146 0.1739 0.3019 0.029 Uiso 1 1 calc R . . C33A C 1.0330(4) 0.1199(3) 0.3015(3) 0.0314(13) Uani 1 1 d . . . H33A H 1.0393 0.1163 0.2642 0.038 Uiso 1 1 calc R . . C34A C 1.0982(5) 0.0911(4) 0.3335(3) 0.0361(14) Uani 1 1 d . . . H34A H 1.1496 0.0688 0.3174 0.043 Uiso 1 1 calc R . . C35A C 1.0890(5) 0.0945(4) 0.3885(3) 0.0365(14) Uani 1 1 d . . . H35A H 1.1335 0.0743 0.4102 0.044 Uiso 1 1 calc R . . C36A C 1.0142(4) 0.1277(3) 0.4118(3) 0.0282(12) Uani 1 1 d . . . H36A H 1.0071 0.1296 0.4497 0.034 Uiso 1 1 calc R . . C40A C 0.9343(4) 0.3028(3) 0.3809(2) 0.0245(11) Uani 1 1 d . . . H40A H 0.8884 0.3389 0.3827 0.029 Uiso 1 1 calc R . . H40B H 0.9700 0.2987 0.4102 0.029 Uiso 1 1 calc R . . C41A C 1.0039(4) 0.3308(3) 0.3187(2) 0.0236(10) Uani 1 1 d . . . C42A C 1.0949(4) 0.3093(3) 0.3108(3) 0.0340(13) Uani 1 1 d . . . H42A H 1.1136 0.2767 0.3440 0.041 Uiso 1 1 calc R . . C43A C 1.1589(5) 0.3354(4) 0.2542(3) 0.0397(15) Uani 1 1 d . . . H43A H 1.2208 0.3196 0.2488 0.048 Uiso 1 1 calc R . . C44A C 1.1340(5) 0.3839(3) 0.2059(3) 0.0355(14) Uani 1 1 d . . . H44A H 1.1783 0.4018 0.1674 0.043 Uiso 1 1 calc R . . C45A C 1.0432(5) 0.4065(3) 0.2140(3) 0.0341(13) Uani 1 1 d . . . H45A H 1.0252 0.4399 0.1809 0.041 Uiso 1 1 calc R . . C46A C 0.9792(4) 0.3803(3) 0.2701(3) 0.0286(12) Uani 1 1 d . . . H46A H 0.9175 0.3964 0.2754 0.034 Uiso 1 1 calc R . . P1B P -0.38119(9) 0.28336(7) 1.11644(6) 0.0171(2) Uani 1 1 d . . . C11B C -0.2803(3) 0.2754(3) 1.1457(2) 0.0175(9) Uani 1 1 d . . . C12B C -0.2653(4) 0.2112(3) 1.1887(3) 0.0257(11) Uani 1 1 d . . . H12B H -0.3067 0.1682 1.2017 0.031 Uiso 1 1 calc R . . C13B C -0.1894(4) 0.2107(3) 1.2122(3) 0.0303(13) Uani 1 1 d . . . H13B H -0.1789 0.1670 1.2416 0.036 Uiso 1 1 calc R . . C14B C -0.1288(4) 0.2730(3) 1.1935(2) 0.0236(10) Uani 1 1 d . . . H14B H -0.0778 0.2719 1.2106 0.028 Uiso 1 1 calc R . . C15B C -0.1419(4) 0.3371(3) 1.1500(2) 0.0211(10) Uani 1 1 d . . . H15B H -0.0998 0.3797 1.1368 0.025 Uiso 1 1 calc R . . C16B C -0.2176(4) 0.3379(3) 1.1258(2) 0.0204(10) Uani 1 1 d . . . H16B H -0.2267 0.3813 1.0956 0.024 Uiso 1 1 calc R . . C21B C -0.3436(3) 0.3244(3) 1.0360(2) 0.0187(9) Uani 1 1 d . . . C22B C -0.3332(4) 0.2803(3) 1.0031(2) 0.0226(10) Uani 1 1 d . . . H22B H -0.3501 0.2293 1.0229 0.027 Uiso 1 1 calc R . . C23B C -0.2977(4) 0.3120(3) 0.9410(3) 0.0279(12) Uani 1 1 d . . . H23B H -0.2907 0.2826 0.9185 0.033 Uiso 1 1 calc R . . C24B C -0.2725(4) 0.3866(4) 0.9122(2) 0.0283(12) Uani 1 1 d . . . H24B H -0.2482 0.4080 0.8699 0.034 Uiso 1 1 calc R . . C25B C -0.2830(4) 0.4298(3) 0.9450(2) 0.0246(11) Uani 1 1 d . . . H25B H -0.2654 0.4808 0.9252 0.029 Uiso 1 1 calc R . . C26B C -0.3189(4) 0.3991(3) 1.0068(2) 0.0199(10) Uani 1 1 d . . . H26B H -0.3266 0.4289 1.0290 0.024 Uiso 1 1 calc R . . C31B C -0.4560(4) 0.3405(3) 1.1451(2) 0.0180(9) Uani 1 1 d . . . C32B C -0.4545(4) 0.3430(3) 1.1994(2) 0.0222(10) Uani 1 1 d . . . H32B H -0.4089 0.3189 1.2188 0.027 Uiso 1 1 calc R . . C33B C -0.5193(4) 0.3805(3) 1.2252(3) 0.0258(11) Uani 1 1 d . . . H33B H -0.5181 0.3820 1.2622 0.031 Uiso 1 1 calc R . . C34B C -0.5858(4) 0.4158(3) 1.1971(3) 0.0262(11) Uani 1 1 d . . . H34B H -0.6304 0.4412 1.2150 0.031 Uiso 1 1 calc R . . C35B C -0.5874(4) 0.4143(3) 1.1427(3) 0.0280(12) Uani 1 1 d . . . H35B H -0.6327 0.4390 1.1233 0.034 Uiso 1 1 calc R . . C36B C -0.5230(4) 0.3767(3) 1.1165(2) 0.0234(10) Uani 1 1 d . . . H36B H -0.5244 0.3755 1.0794 0.028 Uiso 1 1 calc R . . C40B C -0.4483(4) 0.1954(3) 1.1397(3) 0.0240(11) Uani 1 1 d . . . H40C H -0.4875 0.1998 1.1121 0.029 Uiso 1 1 calc R . . H40D H -0.4027 0.1596 1.1357 0.029 Uiso 1 1 calc R . . C41B C -0.5128(4) 0.1661(3) 1.2029(3) 0.0260(11) Uani 1 1 d . . . C42B C -0.5968(5) 0.1957(3) 1.2173(3) 0.0375(15) Uani 1 1 d . . . H42B H -0.6161 0.2330 1.1868 0.045 Uiso 1 1 calc R . . C43B C -0.6538(6) 0.1712(4) 1.2767(4) 0.051(2) Uani 1 1 d . . . H43B H -0.7105 0.1925 1.2864 0.061 Uiso 1 1 calc R . . C44B C -0.6270(6) 0.1160(4) 1.3205(3) 0.050(2) Uani 1 1 d . . . H44B H -0.6648 0.1001 1.3608 0.060 Uiso 1 1 calc R . . C45B C -0.5474(6) 0.0843(4) 1.3071(3) 0.0465(18) Uani 1 1 d . . . H45B H -0.5305 0.0453 1.3376 0.056 Uiso 1 1 calc R . . C46B C -0.4903(5) 0.1086(4) 1.2485(3) 0.0358(14) Uani 1 1 d . . . H46B H -0.4349 0.0855 1.2394 0.043 Uiso 1 1 calc R . . O100 O -0.0724(3) 0.0833(2) 0.94125(19) 0.0302(9) Uani 1 1 d . . . O101 O 0.2509(5) 0.2073(4) 0.5866(3) 0.0663(17) Uani 1 1 d . . . O102 O 0.2334(6) 0.3050(4) 0.9261(4) 0.0264(16) Uiso 0.50 1 d P L 3 O103 O 0.1062(4) 0.2133(3) 0.6835(2) 0.0476(13) Uani 1 1 d . . . O104 O 0.8088(3) 0.4410(2) 0.3668(2) 0.0333(9) Uani 1 1 d . . . O105 O 0.1243(4) 0.0650(3) 1.0427(2) 0.0495(14) Uani 1 1 d . . . O106 O -0.2664(4) -0.0365(3) 0.7700(3) 0.0459(12) Uani 1 1 d . . . O107 O -0.3156(4) 0.0857(5) 1.0041(4) 0.082(3) Uani 1 1 d . . . O108 O 0.8616(6) 0.6376(4) 0.3779(3) 0.076(2) Uani 1 1 d . . . O109 O 0.7059(7) 0.5275(5) 0.6636(4) 0.0349(19) Uiso 0.50 1 d P M 2 O110 O 0.1081(7) 0.5142(4) 0.3429(4) 0.092(3) Uani 1 1 d . . . O111 O -0.1855(6) 0.3764(5) 0.6367(3) 0.096(3) Uani 1 1 d . . . O112 O 0.4532(5) -0.0105(5) 0.8432(3) 0.100(3) Uani 1 1 d . . . O113 O -0.4792(8) 0.0635(6) 0.9298(5) 0.051(3) Uiso 0.50 1 d P . . O114 O 0.3513(9) 0.3662(7) 0.7034(6) 0.053(3) Uiso 0.50 1 d P N 1 O115 O 0.580(3) -0.015(3) 0.551(2) 0.253(19) Uiso 0.50 1 d P O 1 O116 O 0.3896(8) 0.3558(6) 0.6737(5) 0.048(2) Uiso 0.50 1 d P P 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Gd1 0.0310(2) 0.0349(2) 0.0331(2) -0.01284(19) -0.00761(18) 0.00100(18) Gd2 0.01797(13) 0.03276(16) 0.04914(19) -0.02877(14) -0.00634(12) 0.00257(10) O21W 0.037(2) 0.028(2) 0.039(2) -0.0081(19) -0.019(2) 0.0020(18) O22W 0.025(2) 0.032(2) 0.031(2) -0.0140(18) -0.0063(17) 0.0017(16) O23W 0.025(2) 0.0234(19) 0.034(2) -0.0121(17) -0.0014(17) -0.0007(15) Gd3 0.03475(16) 0.01809(13) 0.0521(2) -0.01175(13) -0.02776(14) 0.00767(11) O31W 0.061(4) 0.030(3) 0.127(6) -0.036(3) -0.066(4) 0.015(2) O32W 0.036(2) 0.033(2) 0.045(3) -0.015(2) -0.024(2) 0.0105(18) O33W 0.047(3) 0.029(3) 0.071(4) 0.008(2) -0.022(3) 0.003(2) O34W 0.050(3) 0.024(2) 0.080(4) -0.010(2) -0.047(3) 0.001(2) O35W 0.050(3) 0.024(2) 0.046(3) -0.0049(19) -0.028(2) 0.0009(19) O36W 0.052(3) 0.042(3) 0.058(3) 0.000(3) -0.026(3) 0.015(2) O37W 0.040(3) 0.029(2) 0.076(4) -0.029(2) -0.034(3) 0.0119(19) O1 0.029(2) 0.029(2) 0.031(2) -0.0073(18) -0.0070(17) 0.0028(17) C11 0.024(3) 0.025(3) 0.015(2) -0.003(2) 0.002(2) 0.000(2) C12 0.019(2) 0.032(3) 0.016(2) -0.004(2) -0.0002(19) 0.005(2) C13 0.023(3) 0.035(3) 0.016(2) -0.009(2) -0.004(2) 0.005(2) C14 0.021(2) 0.028(3) 0.017(2) -0.010(2) -0.0044(19) 0.005(2) C15 0.025(3) 0.031(3) 0.016(2) -0.008(2) -0.007(2) 0.006(2) C16 0.023(3) 0.029(3) 0.013(2) -0.004(2) -0.0015(19) 0.001(2) S1 0.0293(7) 0.0273(7) 0.0312(7) -0.0133(6) -0.0148(6) 0.0077(5) O11 0.025(2) 0.046(3) 0.034(2) -0.017(2) -0.0127(18) -0.0003(18) O12 0.103(5) 0.044(3) 0.020(2) -0.004(2) -0.002(3) -0.036(3) O13 0.049(3) 0.044(3) 0.162(7) -0.064(4) -0.069(4) 0.030(3) C1 0.024(3) 0.033(3) 0.021(3) 0.000(2) -0.003(2) 0.008(2) O2 0.043(3) 0.042(3) 0.027(2) -0.016(2) -0.0018(19) -0.002(2) C21 0.024(3) 0.027(3) 0.020(2) -0.004(2) -0.005(2) 0.008(2) C22 0.026(3) 0.019(2) 0.021(3) -0.001(2) -0.007(2) 0.006(2) C23 0.022(3) 0.028(3) 0.019(2) -0.004(2) -0.002(2) 0.000(2) C24 0.023(3) 0.032(3) 0.019(3) -0.004(2) -0.004(2) -0.003(2) C25 0.021(3) 0.035(3) 0.021(3) -0.001(2) -0.003(2) -0.001(2) C26 0.019(2) 0.030(3) 0.018(2) -0.001(2) -0.003(2) 0.007(2) S2 0.0267(7) 0.0524(10) 0.0257(7) -0.0115(7) -0.0012(6) -0.0172(7) O21 0.024(2) 0.037(2) 0.046(3) -0.022(2) -0.0071(19) 0.0002(17) O22 0.043(3) 0.145(7) 0.078(4) -0.074(5) -0.038(3) 0.039(4) O23 0.155(8) 0.094(5) 0.033(3) -0.011(3) 0.008(4) -0.105(6) C2 0.033(3) 0.014(2) 0.020(2) -0.0014(19) -0.007(2) 0.003(2) O3 0.037(2) 0.036(2) 0.0199(19) -0.0047(17) -0.0093(17) -0.0009(18) C31 0.034(3) 0.023(3) 0.021(3) -0.004(2) -0.009(2) -0.008(2) C32 0.033(3) 0.030(3) 0.019(3) 0.001(2) -0.013(2) -0.011(2) C33 0.030(3) 0.024(3) 0.025(3) -0.001(2) -0.012(2) -0.006(2) C34 0.030(3) 0.016(2) 0.022(3) -0.0030(19) -0.008(2) -0.005(2) C35 0.027(3) 0.015(2) 0.020(2) -0.0041(19) -0.010(2) -0.0012(19) C36 0.031(3) 0.015(2) 0.023(3) -0.0046(19) -0.011(2) -0.003(2) S3 0.0287(7) 0.0183(6) 0.0233(6) -0.0049(5) -0.0083(5) 0.0026(5) O31 0.035(2) 0.024(2) 0.036(2) -0.0080(18) -0.0164(19) 0.0064(17) O32 0.035(2) 0.020(2) 0.036(2) -0.0022(17) -0.0014(19) -0.0011(17) O33 0.033(2) 0.042(2) 0.025(2) -0.0139(19) -0.0111(18) 0.0078(19) C3 0.034(3) 0.042(4) 0.022(3) 0.003(3) -0.016(2) -0.016(3) O4 0.032(2) 0.024(2) 0.040(2) -0.0038(18) -0.0080(19) -0.0006(17) C41 0.027(3) 0.029(3) 0.020(2) -0.005(2) -0.011(2) -0.004(2) C42 0.024(3) 0.028(3) 0.019(2) -0.008(2) -0.007(2) -0.004(2) C43 0.026(3) 0.030(3) 0.045(4) -0.017(3) -0.010(3) -0.002(2) C44 0.027(3) 0.044(4) 0.049(4) -0.032(3) -0.005(3) -0.005(3) C45 0.025(3) 0.056(4) 0.027(3) -0.021(3) -0.008(2) -0.006(3) C46 0.027(3) 0.037(3) 0.016(2) -0.003(2) -0.012(2) -0.010(2) S4 0.0279(9) 0.0811(16) 0.148(3) -0.0937(19) -0.0113(12) 0.0021(9) O41 0.041(4) 0.149(8) 0.326(16) -0.198(11) 0.070(6) -0.047(5) O42 0.039(3) 0.058(3) 0.069(4) -0.047(3) 0.005(3) -0.014(2) O43 0.141(8) 0.121(7) 0.237(12) -0.139(8) -0.157(9) 0.097(7) C4 0.029(3) 0.029(3) 0.016(2) -0.004(2) -0.005(2) 0.001(2) O5 0.028(2) 0.026(2) 0.027(2) -0.0089(16) -0.0044(16) -0.0091(16) C51 0.021(2) 0.024(3) 0.018(2) -0.009(2) 0.0013(19) -0.0060(19) C52 0.023(3) 0.031(3) 0.016(2) -0.005(2) -0.004(2) -0.008(2) C53 0.026(3) 0.024(3) 0.016(2) 0.001(2) -0.006(2) -0.006(2) C54 0.021(2) 0.021(2) 0.020(2) -0.007(2) -0.002(2) -0.0022(19) C55 0.018(2) 0.023(2) 0.023(2) -0.010(2) -0.0027(19) 0.0016(19) C56 0.018(2) 0.020(2) 0.018(2) -0.0076(19) 0.0015(18) -0.0018(18) S5 0.0238(6) 0.0175(6) 0.0230(6) -0.0050(5) -0.0088(5) -0.0021(5) O51 0.031(2) 0.026(2) 0.023(2) -0.0048(16) -0.0049(16) -0.0088(16) O52 0.031(2) 0.023(2) 0.046(3) -0.0071(18) -0.023(2) -0.0012(16) O53 0.038(2) 0.026(2) 0.032(2) -0.0112(18) -0.0075(18) 0.0018(17) C5 0.040(3) 0.037(3) 0.017(3) 0.005(2) -0.011(2) -0.019(3) C6 0.022(2) 0.019(2) 0.017(2) -0.0025(19) -0.0081(19) -0.0054(19) C5' 0.040(3) 0.037(3) 0.017(3) 0.005(2) -0.011(2) -0.019(3) C6' 0.022(2) 0.019(2) 0.017(2) -0.0025(19) -0.0081(19) -0.0054(19) O7 0.0195(17) 0.0236(18) 0.0201(17) -0.0122(15) -0.0049(14) 0.0018(14) C71 0.014(2) 0.013(2) 0.020(2) -0.0069(18) -0.0031(18) -0.0003(16) C72 0.017(2) 0.012(2) 0.015(2) -0.0036(17) -0.0057(17) 0.0004(16) C73 0.018(2) 0.017(2) 0.015(2) -0.0039(18) -0.0024(18) 0.0019(18) C74 0.015(2) 0.020(2) 0.024(2) -0.009(2) -0.0046(19) 0.0027(18) C75 0.017(2) 0.019(2) 0.024(2) -0.008(2) -0.0076(19) 0.0025(18) C76 0.016(2) 0.018(2) 0.018(2) -0.0056(18) -0.0073(18) -0.0013(17) S7 0.0187(6) 0.0247(6) 0.0269(7) -0.0127(5) -0.0023(5) 0.0062(5) O71 0.036(2) 0.051(3) 0.027(2) -0.019(2) -0.0079(18) 0.018(2) O72 0.0188(19) 0.028(2) 0.049(3) -0.0179(19) -0.0052(18) 0.0044(16) O73 0.025(2) 0.027(2) 0.049(3) -0.021(2) -0.0073(19) 0.0039(16) C7 0.016(2) 0.014(2) 0.016(2) -0.0032(17) -0.0031(17) 0.0007(17) O8 0.0172(16) 0.0167(16) 0.0219(18) -0.0070(14) -0.0005(14) -0.0006(13) C81 0.014(2) 0.011(2) 0.025(2) -0.0057(18) -0.0043(19) 0.0034(16) C82 0.015(2) 0.016(2) 0.026(3) -0.006(2) -0.0040(19) 0.0016(18) C83 0.017(2) 0.016(2) 0.026(3) -0.003(2) -0.007(2) 0.0003(18) C84 0.022(2) 0.016(2) 0.022(2) -0.0022(19) -0.012(2) 0.0017(18) C85 0.020(2) 0.017(2) 0.022(2) -0.0027(19) -0.0108(19) 0.0035(18) C86 0.016(2) 0.014(2) 0.022(2) -0.0033(18) -0.0076(19) 0.0029(17) S8 0.0248(6) 0.0218(6) 0.0256(6) -0.0049(5) -0.0134(5) -0.0008(5) O81 0.030(2) 0.040(3) 0.058(3) -0.021(2) -0.030(2) 0.0089(19) O82 0.060(3) 0.040(3) 0.024(2) -0.0058(19) -0.010(2) -0.022(2) O83 0.031(2) 0.024(2) 0.042(2) -0.0131(18) -0.0188(19) 0.0023(16) C8 0.016(2) 0.020(2) 0.030(3) -0.011(2) -0.001(2) -0.0005(18) P1A 0.0205(6) 0.0195(6) 0.0171(6) -0.0065(5) -0.0058(5) -0.0011(5) C11A 0.022(2) 0.021(2) 0.017(2) -0.0081(19) -0.0062(19) 0.0014(19) C12A 0.024(3) 0.020(2) 0.022(2) -0.009(2) -0.007(2) 0.0033(19) C13A 0.023(2) 0.020(2) 0.023(2) -0.009(2) -0.006(2) 0.0004(19) C14A 0.023(3) 0.026(3) 0.020(2) -0.009(2) -0.008(2) 0.004(2) C15A 0.026(3) 0.022(3) 0.021(3) -0.005(2) -0.007(2) 0.004(2) C16A 0.025(3) 0.020(2) 0.021(2) -0.007(2) -0.005(2) 0.000(2) C21A 0.019(2) 0.036(3) 0.022(3) -0.010(2) -0.005(2) 0.000(2) C22A 0.025(3) 0.034(3) 0.028(3) -0.001(2) -0.005(2) 0.000(2) C23A 0.033(4) 0.055(5) 0.033(4) 0.012(3) -0.008(3) -0.001(3) C24A 0.034(4) 0.096(7) 0.021(3) -0.010(4) -0.003(3) -0.005(4) C25A 0.033(4) 0.093(7) 0.033(4) -0.037(4) 0.000(3) -0.010(4) C26A 0.029(3) 0.053(4) 0.033(3) -0.025(3) -0.006(3) -0.004(3) C31A 0.019(2) 0.021(2) 0.022(2) -0.006(2) -0.007(2) -0.0013(19) C32A 0.027(3) 0.025(3) 0.019(2) -0.007(2) -0.005(2) -0.004(2) C33A 0.032(3) 0.032(3) 0.031(3) -0.018(3) -0.002(2) -0.003(2) C34A 0.027(3) 0.038(3) 0.049(4) -0.025(3) -0.007(3) 0.003(3) C35A 0.027(3) 0.041(4) 0.046(4) -0.019(3) -0.016(3) 0.008(3) C36A 0.027(3) 0.032(3) 0.028(3) -0.011(2) -0.013(2) 0.005(2) C40A 0.029(3) 0.022(3) 0.021(3) -0.009(2) -0.006(2) -0.004(2) C41A 0.024(3) 0.021(2) 0.024(3) -0.007(2) -0.005(2) -0.003(2) C42A 0.026(3) 0.030(3) 0.035(3) 0.001(2) -0.009(2) -0.003(2) C43A 0.026(3) 0.032(3) 0.045(4) -0.005(3) 0.001(3) 0.002(2) C44A 0.037(3) 0.028(3) 0.031(3) -0.007(2) 0.003(3) -0.008(2) C45A 0.039(3) 0.028(3) 0.028(3) -0.002(2) -0.011(3) 0.001(2) C46A 0.030(3) 0.022(3) 0.031(3) -0.006(2) -0.009(2) 0.002(2) P1B 0.0189(6) 0.0166(6) 0.0171(6) -0.0065(5) -0.0071(5) 0.0018(5) C11B 0.018(2) 0.019(2) 0.020(2) -0.0110(19) -0.0076(18) 0.0057(18) C12B 0.026(3) 0.019(2) 0.029(3) -0.004(2) -0.011(2) -0.002(2) C13B 0.032(3) 0.022(3) 0.034(3) 0.000(2) -0.022(3) 0.004(2) C14B 0.025(3) 0.025(3) 0.023(3) -0.009(2) -0.013(2) 0.005(2) C15B 0.022(2) 0.019(2) 0.024(3) -0.008(2) -0.008(2) 0.0032(19) C16B 0.024(2) 0.016(2) 0.023(2) -0.0066(19) -0.009(2) 0.0035(19) C21B 0.017(2) 0.022(2) 0.020(2) -0.010(2) -0.0075(19) 0.0041(18) C22B 0.024(3) 0.025(3) 0.026(3) -0.013(2) -0.013(2) 0.008(2) C23B 0.026(3) 0.041(3) 0.025(3) -0.020(2) -0.011(2) 0.011(2) C24B 0.021(3) 0.046(3) 0.017(2) -0.011(2) -0.006(2) 0.004(2) C25B 0.020(2) 0.027(3) 0.023(3) -0.005(2) -0.008(2) 0.001(2) C26B 0.018(2) 0.023(2) 0.021(2) -0.008(2) -0.0093(19) 0.0020(19) C31B 0.018(2) 0.017(2) 0.020(2) -0.0079(19) -0.0057(19) -0.0005(18) C32B 0.022(2) 0.025(3) 0.019(2) -0.008(2) -0.007(2) 0.000(2) C33B 0.024(3) 0.033(3) 0.023(3) -0.015(2) -0.004(2) 0.001(2) C34B 0.020(2) 0.025(3) 0.030(3) -0.014(2) 0.002(2) -0.001(2) C35B 0.023(3) 0.028(3) 0.034(3) -0.011(2) -0.011(2) 0.008(2) C36B 0.024(3) 0.024(3) 0.024(3) -0.008(2) -0.011(2) 0.006(2) C40B 0.028(3) 0.018(2) 0.027(3) -0.010(2) -0.010(2) 0.000(2) C41B 0.028(3) 0.020(2) 0.028(3) -0.009(2) -0.004(2) -0.007(2) C42B 0.030(3) 0.023(3) 0.049(4) -0.010(3) 0.000(3) -0.005(2) C43B 0.042(4) 0.033(4) 0.064(5) -0.023(4) 0.014(4) -0.010(3) C44B 0.060(5) 0.042(4) 0.035(4) -0.015(3) 0.009(3) -0.025(4) C45B 0.049(4) 0.047(4) 0.031(3) -0.003(3) -0.009(3) -0.020(3) C46B 0.028(3) 0.032(3) 0.039(3) -0.005(3) -0.010(3) -0.004(2) O100 0.030(2) 0.030(2) 0.035(2) -0.0151(18) -0.0114(18) 0.0039(17) O101 0.061(4) 0.076(4) 0.062(4) -0.026(3) -0.019(3) 0.013(3) O103 0.060(3) 0.034(3) 0.035(3) -0.007(2) 0.000(2) 0.004(2) O104 0.028(2) 0.029(2) 0.037(2) -0.0128(18) -0.0002(18) 0.0019(17) O105 0.079(4) 0.036(3) 0.029(2) -0.009(2) -0.012(2) -0.013(3) O106 0.047(3) 0.038(3) 0.060(3) -0.027(2) -0.016(3) -0.002(2) O107 0.039(3) 0.142(7) 0.113(6) -0.106(6) -0.015(3) 0.005(4) O108 0.089(5) 0.056(4) 0.058(4) -0.010(3) 0.003(4) -0.006(4) O110 0.144(7) 0.085(5) 0.112(6) -0.061(5) -0.108(6) 0.068(5) O111 0.110(6) 0.114(6) 0.037(3) -0.017(4) 0.007(3) -0.079(5) O112 0.049(4) 0.140(8) 0.071(5) -0.004(5) -0.011(3) 0.050(5) _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 Gd1 O17W 1.455(11) 2_666 ? Gd1 O13W 2.256(11) . ? Gd1 O16W 2.337(6) . ? Gd1 O11W 2.378(11) . ? Gd1 O17W 2.385(11) . ? Gd1 O12W 2.394(11) . ? Gd1 O11 2.426(4) . ? Gd1 O13' 2.444(9) . ? Gd1 O13 2.578(7) 2_666 ? Gd1 O15W 2.581(6) . ? Gd1 Cl1 2.868(5) . ? Gd1 Gd1 3.7720(10) 2_666 ? O12W C12W 1.477(14) . ? O17W O17W 1.18(2) 2_666 ? O17W Gd1 1.455(11) 2_666 ? Gd2 O26W 2.309(8) . ? Gd2 O27W 2.359(15) . ? Gd2 O28W 2.360(10) . ? Gd2 O21 2.364(5) . ? Gd2 O21W 2.378(4) . ? Gd2 O22W 2.401(4) . ? Gd2 O24W 2.412(8) . ? Gd2 O23W 2.419(4) . ? Gd2 O25' 2.453(7) . ? Gd2 O25W 2.464(9) . ? Gd2 O24' 2.476(10) . ? Gd2 O27' 2.505(9) . ? O28W C28W 1.434(19) . ? O24' C24' 1.41(2) . ? O25' C25' 1.357(18) . ? Gd3 O31 2.345(4) . ? Gd3 O37W 2.380(4) . ? Gd3 O31W 2.381(5) . ? Gd3 O34W 2.385(5) . ? Gd3 O33W 2.394(6) . ? Gd3 O36W 2.401(6) . ? Gd3 O35W 2.419(5) . ? Gd3 O32W 2.457(4) . ? O1 C11 1.358(7) . ? C11 C16 1.407(8) . ? C11 C12 1.412(8) . ? C12 C13 1.385(8) . ? C12 C1 1.513(8) . ? C13 C14 1.403(8) . ? C14 C15 1.388(8) . ? C14 S1 1.753(6) . ? C15 C16 1.396(8) . ? C16 C4 1.511(8) . ? S1 O12 1.430(5) . ? S1 O13 1.452(5) . ? S1 O11 1.459(4) . ? O13 Gd1 2.578(7) 2_666 ? C1 C26 1.523(7) . ? O2 C21 1.366(7) . ? C21 C26 1.397(8) . ? C21 C22 1.407(8) . ? C22 C23 1.390(8) . ? C22 C2 1.526(8) . ? C23 C24 1.392(8) . ? C24 C25 1.379(8) . ? C24 S2 1.763(6) . ? C25 C26 1.388(9) . ? S2 O23 1.430(6) . ? S2 O21 1.464(5) . ? S2 O22 1.464(7) . ? C2 C36 1.518(8) . ? O3 C31 1.351(7) . ? C31 C36 1.405(7) . ? C31 C32 1.411(9) . ? C32 C33 1.385(9) . ? C32 C3 1.524(8) . ? C33 C34 1.395(8) . ? C34 C35 1.387(8) . ? C34 S3 1.753(6) . ? C35 C36 1.387(8) . ? S3 O33 1.455(4) . ? S3 O32 1.463(4) . ? S3 O31 1.470(4) . ? C3 C46 1.522(8) . ? O4 C41 1.321(8) . ? C41 C42 1.417(8) . ? C41 C46 1.421(8) . ? C42 C43 1.395(9) . ? C42 C4 1.517(8) . ? C43 C44 1.394(9) . ? C44 C45 1.397(10) . ? C44 S4 1.767(7) . ? C45 C46 1.377(10) . ? S4 O41 1.441(8) . ? S4 O42 1.460(5) . ? S4 O43 1.472(11) . ? O5 C51 1.359(6) . ? C51 C52 1.404(8) . ? C51 C56 1.413(8) . ? C52 C53 1.399(7) . ? C52 C5 1.516(8) . ? C53 C54 1.402(8) . ? C54 C55 1.386(8) . ? C54 S5 1.756(5) . ? C55 C56 1.381(7) . ? C56 C8 1.516(7) . ? S5 O52 1.447(4) . ? S5 O51 1.458(4) . ? S5 O53 1.472(5) . ? C5 C66 1.688(9) . ? O6 C61 1.365(6) . ? C61 C66 1.399(4) . ? C61 C62 1.399(4) . ? C62 C63 1.399(4) . ? C62 C6 1.523(8) . ? C63 C64 1.399(4) . ? C64 C65 1.399(4) . ? C64 S6 1.752(7) . ? C65 C66 1.399(4) . ? S6 O62 1.450(13) . ? S6 O63 1.466(11) . ? S6 O61 1.466(11) . ? C6 C76 1.521(7) . ? O6' C61' 1.358(6) . ? C61' C62' 1.400(4) . ? C61' C66' 1.401(4) . ? C62' C63' 1.401(4) . ? C63' C64' 1.400(4) . ? C64' C65' 1.400(4) . ? C64' S6' 1.796(7) . ? C65' C66' 1.400(4) . ? S6' O63' 1.316(17) . ? S6' O61' 1.447(11) . ? S6' O62' 1.515(11) . ? O7 C71 1.347(6) . ? C71 C76 1.405(7) . ? C71 C72 1.410(7) . ? C72 C73 1.396(7) . ? C72 C7 1.519(6) . ? C73 C74 1.388(7) . ? C74 C75 1.393(7) . ? C74 S7 1.760(5) . ? C75 C76 1.381(7) . ? S7 O71 1.450(5) . ? S7 O72 1.459(4) . ? S7 O73 1.461(4) . ? C7 C86 1.521(7) . ? O8 C81 1.328(6) . ? C81 C86 1.411(7) . ? C81 C82 1.419(7) . ? C82 C83 1.383(8) . ? C82 C8 1.507(7) . ? C83 C84 1.397(8) . ? C84 C85 1.400(7) . ? C84 S8 1.750(5) . ? C85 C86 1.400(7) . ? S8 O81 1.449(5) . ? S8 O82 1.462(5) . ? S8 O83 1.469(4) . ? P1A C31A 1.783(6) . ? P1A C11A 1.798(5) . ? P1A C21A 1.804(6) . ? P1A C40A 1.819(5) . ? C11A C16A 1.393(7) . ? C11A C12A 1.405(7) . ? C12A C13A 1.381(7) . ? C13A C14A 1.393(7) . ? C14A C15A 1.383(8) . ? C15A C16A 1.397(8) . ? C21A C22A 1.388(9) . ? C21A C26A 1.394(9) . ? C22A C23A 1.404(9) . ? C23A C24A 1.388(13) . ? C24A C25A 1.372(13) . ? C25A C26A 1.389(10) . ? C31A C36A 1.402(8) . ? C31A C32A 1.402(7) . ? C32A C33A 1.386(8) . ? C33A C34A 1.389(10) . ? C34A C35A 1.386(10) . ? C35A C36A 1.390(9) . ? C40A C41A 1.522(7) . ? C41A C42A 1.385(8) . ? C41A C46A 1.387(8) . ? C42A C43A 1.390(9) . ? C43A C44A 1.375(10) . ? C44A C45A 1.389(10) . ? C45A C46A 1.381(9) . ? P1B C11B 1.793(5) . ? P1B C31B 1.796(5) . ? P1B C21B 1.802(5) . ? P1B C40B 1.827(5) . ? C11B C12B 1.393(7) . ? C11B C16B 1.397(7) . ? C12B C13B 1.386(8) . ? C13B C14B 1.380(8) . ? C14B C15B 1.388(7) . ? C15B C16B 1.392(7) . ? C21B C26B 1.392(7) . ? C21B C22B 1.406(7) . ? C22B C23B 1.396(8) . ? C23B C24B 1.391(9) . ? C24B C25B 1.389(8) . ? C25B C26B 1.390(7) . ? C31B C32B 1.393(7) . ? C31B C36B 1.403(7) . ? C32B C33B 1.389(8) . ? C33B C34B 1.385(8) . ? C34B C35B 1.387(8) . ? C35B C36B 1.390(8) . ? C40B C41B 1.514(8) . ? C41B C42B 1.385(9) . ? C41B C46B 1.394(9) . ? C42B C43B 1.405(10) . ? C43B C44B 1.375(13) . ? C44B C45B 1.350(12) . ? C45B C46B 1.391(10) . ? 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 O17W Gd1 O13W 108.0(5) 2_666 . ? O17W Gd1 O16W 142.6(5) 2_666 . ? O13W Gd1 O16W 89.5(3) . . ? O17W Gd1 O11W 56.1(5) 2_666 . ? O13W Gd1 O11W 54.0(4) . . ? O16W Gd1 O11W 139.8(3) . . ? O17W Gd1 O17W 22.4(7) 2_666 . ? O13W Gd1 O17W 130.4(4) . . ? O16W Gd1 O17W 129.7(3) . . ? O11W Gd1 O17W 77.9(4) . . ? O17W Gd1 O12W 98.0(5) 2_666 . ? O13W Gd1 O12W 153.5(4) . . ? O16W Gd1 O12W 72.1(3) . . ? O11W Gd1 O12W 148.0(4) . . ? O17W Gd1 O12W 75.7(4) . . ? O17W Gd1 O11 76.3(4) 2_666 . ? O13W Gd1 O11 101.6(3) . . ? O16W Gd1 O11 133.44(18) . . ? O11W Gd1 O11 76.4(3) . . ? O17W Gd1 O11 74.4(3) . . ? O12W Gd1 O11 79.4(3) . . ? O17W Gd1 O13' 116.2(5) 2_666 . ? O13W Gd1 O13' 18.7(3) . . ? O16W Gd1 O13' 72.9(3) . . ? O11W Gd1 O13' 68.1(3) . . ? O17W Gd1 O13' 137.1(3) . . ? O12W Gd1 O13' 143.5(3) . . ? O11 Gd1 O13' 119.3(2) . . ? O17W Gd1 O13 69.4(4) 2_666 2_666 ? O13W Gd1 O13 87.3(3) . 2_666 ? O16W Gd1 O13 79.05(19) . 2_666 ? O11W Gd1 O13 82.8(3) . 2_666 ? O17W Gd1 O13 74.7(3) . 2_666 ? O12W Gd1 O13 106.9(3) . 2_666 ? O11 Gd1 O13 145.63(15) . 2_666 ? O13' Gd1 O13 75.9(2) . 2_666 ? O17W Gd1 O15W 143.4(5) 2_666 . ? O13W Gd1 O15W 69.1(3) . . ? O16W Gd1 O15W 73.5(2) . . ? O11W Gd1 O15W 103.2(3) . . ? O17W Gd1 O15W 141.8(3) . . ? O12W Gd1 O15W 87.1(3) . . ? O11 Gd1 O15W 68.99(17) . . ? O13' Gd1 O15W 73.3(2) . . ? O13 Gd1 O15W 143.49(18) 2_666 . ? O17W Gd1 Cl1 116.8(4) 2_666 . ? O13W Gd1 Cl1 52.2(3) . . ? O16W Gd1 Cl1 49.84(18) . . ? O11W Gd1 Cl1 90.9(3) . . ? O17W Gd1 Cl1 127.2(3) . . ? O12W Gd1 Cl1 119.5(3) . . ? O11 Gd1 Cl1 152.50(15) . . ? O13' Gd1 Cl1 33.8(2) . . ? O13 Gd1 Cl1 52.69(16) 2_666 . ? O15W Gd1 Cl1 90.93(16) . . ? O17W Gd1 Gd1 14.0(4) 2_666 2_666 ? O13W Gd1 Gd1 122.0(3) . 2_666 ? O16W Gd1 Gd1 135.26(15) . 2_666 ? O11W Gd1 Gd1 69.6(3) . 2_666 ? O17W Gd1 Gd1 8.5(3) . 2_666 ? O12W Gd1 Gd1 84.1(3) . 2_666 ? O11 Gd1 Gd1 74.87(10) . 2_666 ? O13' Gd1 Gd1 129.3(2) . 2_666 ? O13 Gd1 Gd1 72.35(12) 2_666 2_666 ? O15W Gd1 Gd1 143.78(13) . 2_666 ? Cl1 Gd1 Gd1 123.80(10) . 2_666 ? C12W O12W Gd1 106.0(7) . . ? O17W O17W Gd1 129.5(14) 2_666 2_666 ? O17W O17W Gd1 28.1(8) 2_666 . ? Gd1 O17W Gd1 157.6(7) 2_666 . ? O26W Gd2 O27W 124.1(4) . . ? O26W Gd2 O28W 97.1(3) . . ? O27W Gd2 O28W 71.1(4) . . ? O26W Gd2 O21 82.5(2) . . ? O27W Gd2 O21 70.4(4) . . ? O28W Gd2 O21 132.5(3) . . ? O26W Gd2 O21W 76.9(2) . . ? O27W Gd2 O21W 146.0(4) . . ? O28W Gd2 O21W 137.8(3) . . ? O21 Gd2 O21W 88.65(16) . . ? O26W Gd2 O22W 118.7(2) . . ? O27W Gd2 O22W 110.7(4) . . ? O28W Gd2 O22W 75.3(3) . . ? O21 Gd2 O22W 145.34(15) . . ? O21W Gd2 O22W 71.77(15) . . ? O26W Gd2 O24W 73.9(3) . . ? O27W Gd2 O24W 54.1(4) . . ? O28W Gd2 O24W 55.3(3) . . ? O21 Gd2 O24W 79.6(2) . . ? O21W Gd2 O24W 149.7(2) . . ? O22W Gd2 O24W 130.5(2) . . ? O26W Gd2 O23W 148.5(2) . . ? O27W Gd2 O23W 70.5(4) . . ? O28W Gd2 O23W 114.4(3) . . ? O21 Gd2 O23W 76.88(15) . . ? O21W Gd2 O23W 78.97(15) . . ? O22W Gd2 O23W 71.56(14) . . ? O24W Gd2 O23W 124.2(2) . . ? O26W Gd2 O25' 77.1(3) . . ? O27W Gd2 O25' 103.4(4) . . ? O28W Gd2 O25' 32.4(3) . . ? O21 Gd2 O25' 149.9(2) . . ? O21W Gd2 O25' 107.7(2) . . ? O22W Gd2 O25' 64.7(2) . . ? O24W Gd2 O25' 73.7(2) . . ? O23W Gd2 O25' 130.1(2) . . ? O26W Gd2 O25W 46.8(3) . . ? O27W Gd2 O25W 133.2(4) . . ? O28W Gd2 O25W 66.4(3) . . ? O21 Gd2 O25W 129.3(2) . . ? O21W Gd2 O25W 80.8(2) . . ? O22W Gd2 O25W 76.6(2) . . ? O24W Gd2 O25W 85.2(3) . . ? O23W Gd2 O25W 146.3(2) . . ? O25' Gd2 O25W 35.9(3) . . ? O26W Gd2 O24' 53.7(3) . . ? O27W Gd2 O24' 73.0(4) . . ? O28W Gd2 O24' 64.9(4) . . ? O21 Gd2 O24' 78.0(3) . . ? O21W Gd2 O24' 129.9(3) . . ? O22W Gd2 O24' 136.5(3) . . ? O24W Gd2 O24' 20.3(3) . . ? O23W Gd2 O24' 140.8(3) . . ? O25' Gd2 O24' 72.2(3) . . ? O25W Gd2 O24' 72.0(3) . . ? O26W Gd2 O27' 140.4(3) . . ? O27W Gd2 O27' 34.5(4) . . ? O28W Gd2 O27' 50.0(3) . . ? O21 Gd2 O27' 103.5(2) . . ? O21W Gd2 O27' 141.3(2) . . ? O22W Gd2 O27' 78.1(2) . . ? O24W Gd2 O27' 69.0(3) . . ? O23W Gd2 O27' 68.6(2) . . ? O25' Gd2 O27' 79.7(3) . . ? O25W Gd2 O27' 115.5(3) . . ? O24' Gd2 O27' 88.8(3) . . ? C28W O28W Gd2 112.2(9) . . ? C24' O24' Gd2 118.7(9) . . ? C25' O25' Gd2 123.0(8) . . ? O31 Gd3 O37W 146.19(16) . . ? O31 Gd3 O31W 70.95(17) . . ? O37W Gd3 O31W 140.04(17) . . ? O31 Gd3 O34W 81.03(17) . . ? O37W Gd3 O34W 71.54(16) . . ? O31W Gd3 O34W 147.80(17) . . ? O31 Gd3 O33W 74.06(17) . . ? O37W Gd3 O33W 82.1(2) . . ? O31W Gd3 O33W 105.9(3) . . ? O34W Gd3 O33W 80.4(2) . . ? O31 Gd3 O36W 137.24(17) . . ? O37W Gd3 O36W 73.96(19) . . ? O31W Gd3 O36W 78.9(2) . . ? O34W Gd3 O36W 114.3(2) . . ? O33W Gd3 O36W 145.04(17) . . ? O31 Gd3 O35W 76.97(17) . . ? O37W Gd3 O35W 112.04(18) . . ? O31W Gd3 O35W 85.2(2) . . ? O34W Gd3 O35W 73.04(17) . . ? O33W Gd3 O35W 143.19(17) . . ? O36W Gd3 O35W 70.87(17) . . ? O31 Gd3 O32W 119.71(15) . . ? O37W Gd3 O32W 73.77(16) . . ? O31W Gd3 O32W 71.62(17) . . ? O34W Gd3 O32W 138.57(16) . . ? O33W Gd3 O32W 73.00(17) . . ? O36W Gd3 O32W 76.07(17) . . ? O35W Gd3 O32W 142.64(16) . . ? O1 C11 C16 120.9(5) . . ? O1 C11 C12 117.9(5) . . ? C16 C11 C12 121.2(5) . . ? C13 C12 C11 118.9(5) . . ? C13 C12 C1 120.0(5) . . ? C11 C12 C1 121.1(5) . . ? C12 C13 C14 120.4(5) . . ? C15 C14 C13 120.2(5) . . ? C15 C14 S1 119.8(4) . . ? C13 C14 S1 119.9(4) . . ? C14 C15 C16 120.9(5) . . ? C15 C16 C11 118.4(5) . . ? C15 C16 C4 119.2(5) . . ? C11 C16 C4 122.3(5) . . ? O12 S1 O13 114.1(5) . . ? O12 S1 O11 110.1(3) . . ? O13 S1 O11 111.1(3) . . ? O12 S1 C14 108.7(3) . . ? O13 S1 C14 105.7(3) . . ? O11 S1 C14 106.6(3) . . ? S1 O11 Gd1 141.0(3) . . ? S1 O13 Gd1 136.0(4) . 2_666 ? C12 C1 C26 111.8(5) . . ? O2 C21 C26 120.5(5) . . ? O2 C21 C22 118.8(5) . . ? C26 C21 C22 120.7(5) . . ? C23 C22 C21 118.9(5) . . ? C23 C22 C2 119.7(5) . . ? C21 C22 C2 121.4(5) . . ? C22 C23 C24 119.8(5) . . ? C25 C24 C23 121.1(6) . . ? C25 C24 S2 119.3(5) . . ? C23 C24 S2 119.3(4) . . ? C24 C25 C26 120.1(6) . . ? C25 C26 C21 119.3(5) . . ? C25 C26 C1 119.1(5) . . ? C21 C26 C1 121.6(6) . . ? O23 S2 O21 113.2(5) . . ? O23 S2 O22 114.0(5) . . ? O21 S2 O22 108.8(3) . . ? O23 S2 C24 106.8(3) . . ? O21 S2 C24 107.7(3) . . ? O22 S2 C24 105.8(4) . . ? S2 O21 Gd2 161.1(3) . . ? C36 C2 C22 113.4(4) . . ? O3 C31 C36 118.1(5) . . ? O3 C31 C32 121.2(5) . . ? C36 C31 C32 120.7(5) . . ? C33 C32 C31 118.9(5) . . ? C33 C32 C3 120.2(6) . . ? C31 C32 C3 120.9(6) . . ? C32 C33 C34 120.5(6) . . ? C35 C34 C33 120.2(5) . . ? C35 C34 S3 119.4(4) . . ? C33 C34 S3 120.2(5) . . ? C34 C35 C36 120.7(5) . . ? C35 C36 C31 118.9(5) . . ? C35 C36 C2 119.8(5) . . ? C31 C36 C2 121.3(5) . . ? O33 S3 O32 111.9(3) . . ? O33 S3 O31 113.4(3) . . ? O32 S3 O31 110.6(3) . . ? O33 S3 C34 107.2(3) . . ? O32 S3 C34 107.8(3) . . ? O31 S3 C34 105.5(3) . . ? S3 O31 Gd3 153.7(3) . . ? C46 C3 C32 113.0(5) . . ? O4 C41 C42 120.9(5) . . ? O4 C41 C46 120.1(5) . . ? C42 C41 C46 119.0(6) . . ? C43 C42 C41 119.6(5) . . ? C43 C42 C4 120.6(5) . . ? C41 C42 C4 119.7(5) . . ? C44 C43 C42 120.6(6) . . ? C43 C44 C45 119.8(6) . . ? C43 C44 S4 118.6(5) . . ? C45 C44 S4 121.6(5) . . ? C46 C45 C44 120.9(6) . . ? C45 C46 C41 120.1(5) . . ? C45 C46 C3 120.3(6) . . ? C41 C46 C3 119.6(6) . . ? O41 S4 O42 112.1(5) . . ? O41 S4 O43 111.9(8) . . ? O42 S4 O43 112.9(5) . . ? O41 S4 C44 106.3(5) . . ? O42 S4 C44 106.4(3) . . ? O43 S4 C44 106.5(4) . . ? C16 C4 C42 113.9(4) . . ? O5 C51 C52 118.9(5) . . ? O5 C51 C56 120.2(5) . . ? C52 C51 C56 120.8(5) . . ? C53 C52 C51 118.6(5) . . ? C53 C52 C5 120.6(5) . . ? C51 C52 C5 120.7(5) . . ? C52 C53 C54 120.7(5) . . ? C55 C54 C53 119.5(5) . . ? C55 C54 S5 119.8(4) . . ? C53 C54 S5 120.7(4) . . ? C56 C55 C54 121.5(5) . . ? C55 C56 C51 118.9(5) . . ? C55 C56 C8 120.2(5) . . ? C51 C56 C8 121.0(5) . . ? O52 S5 O51 113.2(3) . . ? O52 S5 O53 111.9(3) . . ? O51 S5 O53 110.8(3) . . ? O52 S5 C54 107.0(3) . . ? O51 S5 C54 107.8(2) . . ? O53 S5 C54 105.8(3) . . ? C52 C5 C66 114.5(5) . . ? O6 C61 C66 121.6(6) . . ? O6 C61 C62 118.4(6) . . ? C66 C61 C62 120.0 . . ? C61 C62 C63 120.0 . . ? C61 C62 C6 118.2(5) . . ? C63 C62 C6 120.9(5) . . ? C64 C63 C62 120.0 . . ? C63 C64 C65 120.0 . . ? C63 C64 S6 118.2(4) . . ? C65 C64 S6 121.7(4) . . ? C66 C65 C64 120.0 . . ? C65 C66 C61 120.0 . . ? C65 C66 C5 123.7(4) . . ? C61 C66 C5 116.0(5) . . ? O62 S6 O63 105.4(7) . . ? O62 S6 O61 126.5(7) . . ? O63 S6 O61 108.2(6) . . ? O62 S6 C64 101.3(6) . . ? O63 S6 C64 108.6(5) . . ? O61 S6 C64 105.8(4) . . ? C76 C6 C62 109.6(4) . . ? O6' C61' C62' 119.6(6) . . ? O6' C61' C66' 120.4(6) . . ? C62' C61' C66' 120.0 . . ? C61' C62' C63' 120.0 . . ? C64' C63' C62' 120.0 . . ? C65' C64' C63' 120.0 . . ? C65' C64' S6' 119.9(4) . . ? C63' C64' S6' 120.0(4) . . ? C64' C65' C66' 120.0 . . ? C65' C66' C61' 120.0 . . ? O63' S6' O61' 120.7(9) . . ? O63' S6' O62' 99.5(9) . . ? O61' S6' O62' 109.3(6) . . ? O63' S6' C64' 116.0(8) . . ? O61' S6' C64' 107.9(5) . . ? O62' S6' C64' 101.1(5) . . ? O7 C71 C76 118.1(4) . . ? O7 C71 C72 121.2(4) . . ? C76 C71 C72 120.7(4) . . ? C73 C72 C71 119.2(4) . . ? C73 C72 C7 119.6(4) . . ? C71 C72 C7 121.2(4) . . ? C74 C73 C72 119.4(5) . . ? C73 C74 C75 121.5(5) . . ? C73 C74 S7 120.7(4) . . ? C75 C74 S7 117.8(4) . . ? C76 C75 C74 119.9(5) . . ? C75 C76 C71 119.3(5) . . ? C75 C76 C6 120.4(5) . . ? C71 C76 C6 120.2(5) . . ? O71 S7 O72 113.2(3) . . ? O71 S7 O73 111.5(3) . . ? O72 S7 O73 111.7(3) . . ? O71 S7 C74 107.2(3) . . ? O72 S7 C74 106.4(2) . . ? O73 S7 C74 106.4(2) . . ? C72 C7 C86 114.3(4) . . ? O8 C81 C86 121.2(4) . . ? O8 C81 C82 119.3(5) . . ? C86 C81 C82 119.5(5) . . ? C83 C82 C81 119.9(5) . . ? C83 C82 C8 120.9(5) . . ? C81 C82 C8 119.2(5) . . ? C82 C83 C84 120.6(5) . . ? C83 C84 C85 120.2(5) . . ? C83 C84 S8 118.9(4) . . ? C85 C84 S8 120.9(4) . . ? C84 C85 C86 120.1(5) . . ? C85 C86 C81 119.7(5) . . ? C85 C86 C7 118.5(4) . . ? C81 C86 C7 121.8(4) . . ? O81 S8 O82 112.5(3) . . ? O81 S8 O83 111.2(3) . . ? O82 S8 O83 111.2(3) . . ? O81 S8 C84 107.1(3) . . ? O82 S8 C84 107.1(3) . . ? O83 S8 C84 107.5(2) . . ? C82 C8 C56 112.0(4) . . ? C31A P1A C11A 110.4(2) . . ? C31A P1A C21A 109.8(3) . . ? C11A P1A C21A 107.6(2) . . ? C31A P1A C40A 107.7(3) . . ? C11A P1A C40A 112.6(3) . . ? C21A P1A C40A 108.6(3) . . ? C16A C11A C12A 119.9(5) . . ? C16A C11A P1A 121.9(4) . . ? C12A C11A P1A 117.8(4) . . ? C13A C12A C11A 119.9(5) . . ? C12A C13A C14A 120.1(5) . . ? C15A C14A C13A 120.3(5) . . ? C14A C15A C16A 120.2(5) . . ? C11A C16A C15A 119.6(5) . . ? C22A C21A C26A 120.6(6) . . ? C22A C21A P1A 119.7(5) . . ? C26A C21A P1A 119.5(5) . . ? C21A C22A C23A 119.2(7) . . ? C24A C23A C22A 119.4(7) . . ? C25A C24A C23A 121.2(7) . . ? C24A C25A C26A 119.9(7) . . ? C25A C26A C21A 119.7(7) . . ? C36A C31A C32A 119.8(5) . . ? C36A C31A P1A 119.2(4) . . ? C32A C31A P1A 120.2(4) . . ? C33A C32A C31A 119.6(5) . . ? C32A C33A C34A 120.2(6) . . ? C35A C34A C33A 120.7(6) . . ? C34A C35A C36A 119.7(6) . . ? C35A C36A C31A 120.0(6) . . ? C41A C40A P1A 114.4(4) . . ? C42A C41A C46A 119.1(5) . . ? C42A C41A C40A 119.8(5) . . ? C46A C41A C40A 121.0(5) . . ? C41A C42A C43A 119.9(6) . . ? C44A C43A C42A 120.9(6) . . ? C43A C44A C45A 119.3(6) . . ? C46A C45A C44A 120.1(6) . . ? C45A C46A C41A 120.7(6) . . ? C11B P1B C31B 106.5(2) . . ? C11B P1B C21B 110.4(2) . . ? C31B P1B C21B 109.9(2) . . ? C11B P1B C40B 112.2(2) . . ? C31B P1B C40B 109.3(2) . . ? C21B P1B C40B 108.6(2) . . ? C12B C11B C16B 119.7(5) . . ? C12B C11B P1B 122.7(4) . . ? C16B C11B P1B 117.5(4) . . ? C13B C12B C11B 119.4(5) . . ? C14B C13B C12B 120.8(5) . . ? C13B C14B C15B 120.5(5) . . ? C14B C15B C16B 119.1(5) . . ? C15B C16B C11B 120.5(5) . . ? C26B C21B C22B 120.0(5) . . ? C26B C21B P1B 120.0(4) . . ? C22B C21B P1B 119.8(4) . . ? C23B C22B C21B 119.4(5) . . ? C24B C23B C22B 120.2(5) . . ? C25B C24B C23B 120.0(5) . . ? C26B C25B C24B 120.4(5) . . ? C25B C26B C21B 119.9(5) . . ? C32B C31B C36B 119.5(5) . . ? C32B C31B P1B 119.7(4) . . ? C36B C31B P1B 120.5(4) . . ? C33B C32B C31B 120.2(5) . . ? C34B C33B C32B 120.2(5) . . ? C33B C34B C35B 120.1(5) . . ? C34B C35B C36B 120.3(5) . . ? C35B C36B C31B 119.8(5) . . ? C41B C40B P1B 114.8(4) . . ? C42B C41B C46B 117.7(6) . . ? C42B C41B C40B 120.7(6) . . ? C46B C41B C40B 121.6(6) . . ? C41B C42B C43B 120.5(7) . . ? C44B C43B C42B 119.7(7) . . ? C45B C44B C43B 120.7(7) . . ? C44B C45B C46B 119.9(7) . . ? C45B C46B C41B 121.3(7) . . ? 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 O17W Gd1 O12W C12W 87.6(8) 2_666 . . . ? O13W Gd1 O12W C12W -103.1(10) . . . . ? O16W Gd1 O12W C12W -55.3(7) . . . . ? O11W Gd1 O12W C12W 120.6(8) . . . . ? O17W Gd1 O12W C12W 85.5(7) . . . . ? O11 Gd1 O12W C12W 162.0(7) . . . . ? O13' Gd1 O12W C12W -72.2(9) . . . . ? O13 Gd1 O12W C12W 16.8(8) 2_666 . . . ? O15W Gd1 O12W C12W -128.9(7) . . . . ? Cl1 Gd1 O12W C12W -39.4(8) . . . . ? Gd1 Gd1 O12W C12W 86.3(7) 2_666 . . . ? O13W Gd1 O17W O17W 0(2) . . . 2_666 ? O16W Gd1 O17W O17W -134.0(16) . . . 2_666 ? O11W Gd1 O17W O17W 12.9(17) . . . 2_666 ? O12W Gd1 O17W O17W 174.7(19) . . . 2_666 ? O11 Gd1 O17W O17W 91.9(18) . . . 2_666 ? O13' Gd1 O17W O17W -25(2) . . . 2_666 ? O13 Gd1 O17W O17W -72.9(18) 2_666 . . 2_666 ? O15W Gd1 O17W O17W 108.8(17) . . . 2_666 ? Cl1 Gd1 O17W O17W -68.9(19) . . . 2_666 ? Gd1 Gd1 O17W O17W 0.000(6) 2_666 . . 2_666 ? O17W Gd1 O17W Gd1 0.000(6) 2_666 . . 2_666 ? O13W Gd1 O17W Gd1 0(2) . . . 2_666 ? O16W Gd1 O17W Gd1 -134.0(17) . . . 2_666 ? O11W Gd1 O17W Gd1 12.9(18) . . . 2_666 ? O12W Gd1 O17W Gd1 174.7(19) . . . 2_666 ? O11 Gd1 O17W Gd1 91.9(18) . . . 2_666 ? O13' Gd1 O17W Gd1 -25(2) . . . 2_666 ? O13 Gd1 O17W Gd1 -72.9(18) 2_666 . . 2_666 ? O15W Gd1 O17W Gd1 108.8(17) . . . 2_666 ? Cl1 Gd1 O17W Gd1 -68.9(19) . . . 2_666 ? O26W Gd2 O28W C28W -1.7(10) . . . . ? O27W Gd2 O28W C28W 122.0(10) . . . . ? O21 Gd2 O28W C28W 84.6(10) . . . . ? O21W Gd2 O28W C28W -80.0(10) . . . . ? O22W Gd2 O28W C28W -119.5(10) . . . . ? O24W Gd2 O28W C28W 63.2(9) . . . . ? O23W Gd2 O28W C28W 179.1(9) . . . . ? O25' Gd2 O28W C28W -53.7(9) . . . . ? O25W Gd2 O28W C28W -37.9(9) . . . . ? O24' Gd2 O28W C28W 42.5(9) . . . . ? O27' Gd2 O28W C28W 153.8(11) . . . . ? O26W Gd2 O24' C24' 106.6(11) . . . . ? O27W Gd2 O24' C24' -91.0(11) . . . . ? O28W Gd2 O24' C24' -14.3(10) . . . . ? O21 Gd2 O24' C24' -164.0(11) . . . . ? O21W Gd2 O24' C24' 118.1(10) . . . . ? O22W Gd2 O24' C24' 11.4(12) . . . . ? O24W Gd2 O24' C24' -71.3(12) . . . . ? O23W Gd2 O24' C24' -112.9(10) . . . . ? O25' Gd2 O24' C24' 19.7(10) . . . . ? O25W Gd2 O24' C24' 57.4(11) . . . . ? O27' Gd2 O24' C24' -59.9(11) . . . . ? O26W Gd2 O25' C25' -2.9(10) . . . . ? O27W Gd2 O25' C25' 119.5(11) . . . . ? O28W Gd2 O25' C25' 123.7(12) . . . . ? O21 Gd2 O25' C25' 45.5(12) . . . . ? O21W Gd2 O25' C25' -74.5(10) . . . . ? O22W Gd2 O25' C25' -133.6(10) . . . . ? O24W Gd2 O25' C25' 73.8(10) . . . . ? O23W Gd2 O25' C25' -164.9(9) . . . . ? O25W Gd2 O25' C25' -31.1(10) . . . . ? O24' Gd2 O25' C25' 52.6(10) . . . . ? O27' Gd2 O25' C25' 144.7(10) . . . . ? O1 C11 C12 C13 177.8(5) . . . . ? C16 C11 C12 C13 -0.9(8) . . . . ? O1 C11 C12 C1 -2.4(8) . . . . ? C16 C11 C12 C1 178.8(5) . . . . ? C11 C12 C13 C14 0.1(8) . . . . ? C1 C12 C13 C14 -179.6(5) . . . . ? C12 C13 C14 C15 0.8(8) . . . . ? C12 C13 C14 S1 -177.0(4) . . . . ? C13 C14 C15 C16 -1.0(8) . . . . ? S1 C14 C15 C16 176.9(4) . . . . ? C14 C15 C16 C11 0.2(8) . . . . ? C14 C15 C16 C4 178.6(5) . . . . ? O1 C11 C16 C15 -177.9(5) . . . . ? C12 C11 C16 C15 0.8(8) . . . . ? O1 C11 C16 C4 3.7(8) . . . . ? C12 C11 C16 C4 -177.6(5) . . . . ? C15 C14 S1 O12 -80.2(5) . . . . ? C13 C14 S1 O12 97.7(5) . . . . ? C15 C14 S1 O13 42.8(6) . . . . ? C13 C14 S1 O13 -139.4(5) . . . . ? C15 C14 S1 O11 161.1(4) . . . . ? C13 C14 S1 O11 -21.0(5) . . . . ? O12 S1 O11 Gd1 129.7(4) . . . . ? O13 S1 O11 Gd1 2.2(6) . . . . ? C14 S1 O11 Gd1 -112.5(4) . . . . ? O17W Gd1 O11 S1 24.2(6) 2_666 . . . ? O13W Gd1 O11 S1 130.2(5) . . . . ? O16W Gd1 O11 S1 -129.3(4) . . . . ? O11W Gd1 O11 S1 82.1(5) . . . . ? O17W Gd1 O11 S1 1.1(5) . . . . ? O12W Gd1 O11 S1 -76.8(5) . . . . ? O13' Gd1 O11 S1 136.8(5) . . . . ? O13 Gd1 O11 S1 27.7(6) 2_666 . . . ? O15W Gd1 O11 S1 -167.8(5) . . . . ? Cl1 Gd1 O11 S1 146.6(4) . . . . ? Gd1 Gd1 O11 S1 9.9(4) 2_666 . . . ? O12 S1 O13 Gd1 -150.7(4) . . . 2_666 ? O11 S1 O13 Gd1 -25.4(6) . . . 2_666 ? C14 S1 O13 Gd1 89.9(4) . . . 2_666 ? C13 C12 C1 C26 100.0(6) . . . . ? C11 C12 C1 C26 -79.7(7) . . . . ? O2 C21 C22 C23 173.5(5) . . . . ? C26 C21 C22 C23 -3.7(8) . . . . ? O2 C21 C22 C2 -5.4(8) . . . . ? C26 C21 C22 C2 177.4(5) . . . . ? C21 C22 C23 C24 1.6(8) . . . . ? C2 C22 C23 C24 -179.5(5) . . . . ? C22 C23 C24 C25 0.9(9) . . . . ? C22 C23 C24 S2 -172.8(4) . . . . ? C23 C24 C25 C26 -1.3(9) . . . . ? S2 C24 C25 C26 172.4(4) . . . . ? C24 C25 C26 C21 -0.8(8) . . . . ? C24 C25 C26 C1 177.4(5) . . . . ? O2 C21 C26 C25 -173.9(5) . . . . ? C22 C21 C26 C25 3.3(8) . . . . ? O2 C21 C26 C1 7.9(8) . . . . ? C22 C21 C26 C1 -174.9(5) . . . . ? C12 C1 C26 C25 -80.4(7) . . . . ? C12 C1 C26 C21 97.8(7) . . . . ? C25 C24 S2 O23 25.3(7) . . . . ? C23 C24 S2 O23 -160.9(7) . . . . ? C25 C24 S2 O21 147.2(5) . . . . ? C23 C24 S2 O21 -39.0(6) . . . . ? C25 C24 S2 O22 -96.5(6) . . . . ? C23 C24 S2 O22 77.3(6) . . . . ? O23 S2 O21 Gd2 -142.2(9) . . . . ? O22 S2 O21 Gd2 -14.3(10) . . . . ? C24 S2 O21 Gd2 100.0(9) . . . . ? O26W Gd2 O21 S2 163.9(9) . . . . ? O27W Gd2 O21 S2 33.5(9) . . . . ? O28W Gd2 O21 S2 71.1(10) . . . . ? O21W Gd2 O21 S2 -119.1(9) . . . . ? O22W Gd2 O21 S2 -64.9(10) . . . . ? O24W Gd2 O21 S2 88.9(9) . . . . ? O23W Gd2 O21 S2 -40.1(9) . . . . ? O25' Gd2 O21 S2 116.5(9) . . . . ? O25W Gd2 O21 S2 163.9(8) . . . . ? O24' Gd2 O21 S2 109.5(9) . . . . ? O27' Gd2 O21 S2 23.7(9) . . . . ? C23 C22 C2 C36 82.7(6) . . . . ? C21 C22 C2 C36 -98.4(6) . . . . ? O3 C31 C32 C33 174.8(5) . . . . ? C36 C31 C32 C33 -3.5(8) . . . . ? O3 C31 C32 C3 -3.7(8) . . . . ? C36 C31 C32 C3 178.0(5) . . . . ? C31 C32 C33 C34 0.2(8) . . . . ? C3 C32 C33 C34 178.7(5) . . . . ? C32 C33 C34 C35 2.1(8) . . . . ? C32 C33 C34 S3 -173.4(4) . . . . ? C33 C34 C35 C36 -1.1(8) . . . . ? S3 C34 C35 C36 174.5(4) . . . . ? C34 C35 C36 C31 -2.2(8) . . . . ? C34 C35 C36 C2 177.5(5) . . . . ? O3 C31 C36 C35 -173.8(5) . . . . ? C32 C31 C36 C35 4.5(8) . . . . ? O3 C31 C36 C2 6.5(8) . . . . ? C32 C31 C36 C2 -175.2(5) . . . . ? C22 C2 C36 C35 -102.8(6) . . . . ? C22 C2 C36 C31 76.8(6) . . . . ? C35 C34 S3 O33 33.8(5) . . . . ? C33 C34 S3 O33 -150.7(4) . . . . ? C35 C34 S3 O32 -86.8(5) . . . . ? C33 C34 S3 O32 88.7(5) . . . . ? C35 C34 S3 O31 155.0(4) . . . . ? C33 C34 S3 O31 -29.5(5) . . . . ? O33 S3 O31 Gd3 -22.2(7) . . . . ? O32 S3 O31 Gd3 104.5(6) . . . . ? C34 S3 O31 Gd3 -139.3(6) . . . . ? O37W Gd3 O31 S3 67.0(7) . . . . ? O31W Gd3 O31 S3 -132.6(7) . . . . ? O34W Gd3 O31 S3 31.3(6) . . . . ? O33W Gd3 O31 S3 113.8(7) . . . . ? O36W Gd3 O31 S3 -85.1(7) . . . . ? O35W Gd3 O31 S3 -43.3(6) . . . . ? O32W Gd3 O31 S3 172.9(6) . . . . ? C33 C32 C3 C46 100.4(7) . . . . ? C31 C32 C3 C46 -81.1(8) . . . . ? O4 C41 C42 C43 -179.2(5) . . . . ? C46 C41 C42 C43 1.8(8) . . . . ? O4 C41 C42 C4 -0.7(8) . . . . ? C46 C41 C42 C4 -179.7(5) . . . . ? C41 C42 C43 C44 -0.6(9) . . . . ? C4 C42 C43 C44 -179.1(6) . . . . ? C42 C43 C44 C45 -0.1(10) . . . . ? C42 C43 C44 S4 -179.4(5) . . . . ? C43 C44 C45 C46 -0.4(9) . . . . ? S4 C44 C45 C46 178.9(5) . . . . ? C44 C45 C46 C41 1.6(8) . . . . ? C44 C45 C46 C3 -178.8(5) . . . . ? O4 C41 C46 C45 178.7(5) . . . . ? C42 C41 C46 C45 -2.3(8) . . . . ? O4 C41 C46 C3 -0.9(8) . . . . ? C42 C41 C46 C3 178.1(5) . . . . ? C32 C3 C46 C45 -86.6(7) . . . . ? C32 C3 C46 C41 93.0(7) . . . . ? C43 C44 S4 O41 177.0(8) . . . . ? C45 C44 S4 O41 -2.3(9) . . . . ? C43 C44 S4 O42 -63.3(7) . . . . ? C45 C44 S4 O42 117.4(6) . . . . ? C43 C44 S4 O43 57.4(7) . . . . ? C45 C44 S4 O43 -121.9(7) . . . . ? C15 C16 C4 C42 -99.5(6) . . . . ? C11 C16 C4 C42 78.8(7) . . . . ? C43 C42 C4 C16 88.3(7) . . . . ? C41 C42 C4 C16 -90.2(6) . . . . ? O5 C51 C52 C53 177.4(5) . . . . ? C56 C51 C52 C53 0.7(8) . . . . ? O5 C51 C52 C5 -0.6(8) . . . . ? C56 C51 C52 C5 -177.2(5) . . . . ? C51 C52 C53 C54 -0.7(8) . . . . ? C5 C52 C53 C54 177.2(6) . . . . ? C52 C53 C54 C55 1.1(8) . . . . ? C52 C53 C54 S5 179.9(4) . . . . ? C53 C54 C55 C56 -1.4(8) . . . . ? S5 C54 C55 C56 179.8(4) . . . . ? C54 C55 C56 C51 1.3(8) . . . . ? C54 C55 C56 C8 -178.9(5) . . . . ? O5 C51 C56 C55 -177.6(5) . . . . ? C52 C51 C56 C55 -1.0(8) . . . . ? O5 C51 C56 C8 2.6(7) . . . . ? C52 C51 C56 C8 179.2(5) . . . . ? C55 C54 S5 O52 -15.2(5) . . . . ? C53 C54 S5 O52 166.0(5) . . . . ? C55 C54 S5 O51 -137.2(4) . . . . ? C53 C54 S5 O51 44.0(5) . . . . ? C55 C54 S5 O53 104.3(5) . . . . ? C53 C54 S5 O53 -74.6(5) . . . . ? C53 C52 C5 C66 99.9(6) . . . . ? C51 C52 C5 C66 -82.2(7) . . . . ? O6 C61 C62 C63 -179.57(9) . . . . ? C66 C61 C62 C63 0.0 . . . . ? O6 C61 C62 C6 -10.2(6) . . . . ? C66 C61 C62 C6 169.3(6) . . . . ? C61 C62 C63 C64 0.0 . . . . ? C6 C62 C63 C64 -169.1(6) . . . . ? C62 C63 C64 C65 0.0 . . . . ? C62 C63 C64 S6 -177.0(3) . . . . ? C63 C64 C65 C66 0.0 . . . . ? S6 C64 C65 C66 176.9(3) . . . . ? C64 C65 C66 C61 0.0 . . . . ? C64 C65 C66 C5 172.8(6) . . . . ? O6 C61 C66 C65 179.58(9) . . . . ? C62 C61 C66 C65 0.0 . . . . ? O6 C61 C66 C5 6.2(5) . . . . ? C62 C61 C66 C5 -173.4(5) . . . . ? C52 C5 C66 C65 -77.5(6) . . . . ? C52 C5 C66 C61 95.6(6) . . . . ? C63 C64 S6 O62 -162.1(6) . . . . ? C65 C64 S6 O62 20.9(7) . . . . ? C63 C64 S6 O63 -51.4(6) . . . . ? C65 C64 S6 O63 131.6(5) . . . . ? C63 C64 S6 O61 64.5(5) . . . . ? C65 C64 S6 O61 -112.5(5) . . . . ? C61 C62 C6 C76 -101.2(5) . . . . ? C63 C62 C6 C76 68.0(5) . . . . ? O6' C61' C62' C63' -179.39(9) . . . . ? C66' C61' C62' C63' 0.0 . . . . ? C61' C62' C63' C64' -0.1 . . . . ? C62' C63' C64' C65' 0.1 . . . . ? C62' C63' C64' S6' -176.1(3) . . . . ? C63' C64' C65' C66' -0.1 . . . . ? S6' C64' C65' C66' 176.1(3) . . . . ? C64' C65' C66' C61' 0.1 . . . . ? O6' C61' C66' C65' 179.39(9) . . . . ? C62' C61' C66' C65' 0.0 . . . . ? C65' C64' S6' O63' 34.8(9) . . . . ? C63' C64' S6' O63' -149.0(9) . . . . ? C65' C64' S6' O61' 173.7(6) . . . . ? C63' C64' S6' O61' -10.1(6) . . . . ? C65' C64' S6' O62' -71.6(5) . . . . ? C63' C64' S6' O62' 104.6(5) . . . . ? O7 C71 C72 C73 177.8(4) . . . . ? C76 C71 C72 C73 -0.9(7) . . . . ? O7 C71 C72 C7 -1.0(7) . . . . ? C76 C71 C72 C7 -179.7(4) . . . . ? C71 C72 C73 C74 0.1(7) . . . . ? C7 C72 C73 C74 178.9(4) . . . . ? C72 C73 C74 C75 0.0(8) . . . . ? C72 C73 C74 S7 177.8(4) . . . . ? C73 C74 C75 C76 0.6(8) . . . . ? S7 C74 C75 C76 -177.2(4) . . . . ? C74 C75 C76 C71 -1.4(7) . . . . ? C74 C75 C76 C6 174.4(5) . . . . ? O7 C71 C76 C75 -177.2(4) . . . . ? C72 C71 C76 C75 1.5(7) . . . . ? O7 C71 C76 C6 7.0(7) . . . . ? C72 C71 C76 C6 -174.3(4) . . . . ? C62 C6 C76 C75 -80.6(6) . . . . ? C62 C6 C76 C71 95.2(6) . . . . ? C73 C74 S7 O71 15.0(5) . . . . ? C75 C74 S7 O71 -167.1(4) . . . . ? C73 C74 S7 O72 136.3(4) . . . . ? C75 C74 S7 O72 -45.8(5) . . . . ? C73 C74 S7 O73 -104.5(5) . . . . ? C75 C74 S7 O73 73.4(5) . . . . ? C73 C72 C7 C86 95.7(5) . . . . ? C71 C72 C7 C86 -85.5(6) . . . . ? O8 C81 C82 C83 -179.2(4) . . . . ? C86 C81 C82 C83 0.5(7) . . . . ? O8 C81 C82 C8 -1.8(7) . . . . ? C86 C81 C82 C8 178.0(4) . . . . ? C81 C82 C83 C84 0.5(7) . . . . ? C8 C82 C83 C84 -177.0(5) . . . . ? C82 C83 C84 C85 -0.6(8) . . . . ? C82 C83 C84 S8 178.1(4) . . . . ? C83 C84 C85 C86 -0.3(7) . . . . ? S8 C84 C85 C86 -179.0(4) . . . . ? C84 C85 C86 C81 1.2(7) . . . . ? C84 C85 C86 C7 -178.9(4) . . . . ? O8 C81 C86 C85 178.4(4) . . . . ? C82 C81 C86 C85 -1.3(7) . . . . ? O8 C81 C86 C7 -1.5(7) . . . . ? C82 C81 C86 C7 178.8(4) . . . . ? C72 C7 C86 C85 -97.2(5) . . . . ? C72 C7 C86 C81 82.7(6) . . . . ? C83 C84 S8 O81 38.4(5) . . . . ? C85 C84 S8 O81 -142.9(4) . . . . ? C83 C84 S8 O82 159.2(4) . . . . ? C85 C84 S8 O82 -22.1(5) . . . . ? C83 C84 S8 O83 -81.2(5) . . . . ? C85 C84 S8 O83 97.5(4) . . . . ? C83 C82 C8 C56 88.2(6) . . . . ? C81 C82 C8 C56 -89.3(6) . . . . ? C55 C56 C8 C82 -93.9(6) . . . . ? C51 C56 C8 C82 85.9(6) . . . . ? C31A P1A C11A C16A -130.7(4) . . . . ? C21A P1A C11A C16A 109.5(5) . . . . ? C40A P1A C11A C16A -10.2(5) . . . . ? C31A P1A C11A C12A 55.6(5) . . . . ? C21A P1A C11A C12A -64.2(5) . . . . ? C40A P1A C11A C12A 176.1(4) . . . . ? C16A C11A C12A C13A 0.0(8) . . . . ? P1A C11A C12A C13A 173.7(4) . . . . ? C11A C12A C13A C14A 0.6(8) . . . . ? C12A C13A C14A C15A -0.5(8) . . . . ? C13A C14A C15A C16A 0.0(8) . . . . ? C12A C11A C16A C15A -0.5(8) . . . . ? P1A C11A C16A C15A -174.0(4) . . . . ? C14A C15A C16A C11A 0.5(8) . . . . ? C31A P1A C21A C22A -40.1(5) . . . . ? C11A P1A C21A C22A 80.1(5) . . . . ? C40A P1A C21A C22A -157.7(5) . . . . ? C31A P1A C21A C26A 144.9(5) . . . . ? C11A P1A C21A C26A -94.9(5) . . . . ? C40A P1A C21A C26A 27.3(6) . . . . ? C26A C21A C22A C23A -0.6(9) . . . . ? P1A C21A C22A C23A -175.5(5) . . . . ? C21A C22A C23A C24A -0.3(10) . . . . ? C22A C23A C24A C25A 0.7(11) . . . . ? C23A C24A C25A C26A -0.3(12) . . . . ? C24A C25A C26A C21A -0.5(11) . . . . ? C22A C21A C26A C25A 1.0(9) . . . . ? P1A C21A C26A C25A 175.9(5) . . . . ? C11A P1A C31A C36A -160.7(4) . . . . ? C21A P1A C31A C36A -42.3(5) . . . . ? C40A P1A C31A C36A 75.9(5) . . . . ? C11A P1A C31A C32A 29.6(5) . . . . ? C21A P1A C31A C32A 148.1(4) . . . . ? C40A P1A C31A C32A -93.8(5) . . . . ? C36A C31A C32A C33A -0.8(8) . . . . ? P1A C31A C32A C33A 168.8(4) . . . . ? C31A C32A C33A C34A -0.6(9) . . . . ? C32A C33A C34A C35A 1.3(10) . . . . ? C33A C34A C35A C36A -0.6(10) . . . . ? C34A C35A C36A C31A -0.9(10) . . . . ? C32A C31A C36A C35A 1.5(9) . . . . ? P1A C31A C36A C35A -168.2(5) . . . . ? C31A P1A C40A C41A 42.2(5) . . . . ? C11A P1A C40A C41A -79.8(5) . . . . ? C21A P1A C40A C41A 161.1(4) . . . . ? P1A C40A C41A C42A -85.7(6) . . . . ? P1A C40A C41A C46A 97.3(6) . . . . ? C46A C41A C42A C43A -2.3(9) . . . . ? C40A C41A C42A C43A -179.3(6) . . . . ? C41A C42A C43A C44A 1.6(11) . . . . ? C42A C43A C44A C45A -0.4(11) . . . . ? C43A C44A C45A C46A 0.1(10) . . . . ? C44A C45A C46A C41A -0.8(10) . . . . ? C42A C41A C46A C45A 1.9(9) . . . . ? C40A C41A C46A C45A 178.9(5) . . . . ? C31B P1B C11B C12B 109.8(5) . . . . ? C21B P1B C11B C12B -131.0(5) . . . . ? C40B P1B C11B C12B -9.8(5) . . . . ? C31B P1B C11B C16B -67.2(4) . . . . ? C21B P1B C11B C16B 52.0(5) . . . . ? C40B P1B C11B C16B 173.2(4) . . . . ? C16B C11B C12B C13B 1.5(8) . . . . ? P1B C11B C12B C13B -175.4(5) . . . . ? C11B C12B C13B C14B 0.0(10) . . . . ? C12B C13B C14B C15B -1.1(9) . . . . ? C13B C14B C15B C16B 0.7(8) . . . . ? C14B C15B C16B C11B 0.9(8) . . . . ? C12B C11B C16B C15B -2.0(8) . . . . ? P1B C11B C16B C15B 175.1(4) . . . . ? C11B P1B C21B C26B -77.3(5) . . . . ? C31B P1B C21B C26B 39.8(5) . . . . ? C40B P1B C21B C26B 159.4(4) . . . . ? C11B P1B C21B C22B 98.4(4) . . . . ? C31B P1B C21B C22B -144.5(4) . . . . ? C40B P1B C21B C22B -24.9(5) . . . . ? C26B C21B C22B C23B 0.1(8) . . . . ? P1B C21B C22B C23B -175.5(4) . . . . ? C21B C22B C23B C24B 0.3(8) . . . . ? C22B C23B C24B C25B -0.2(8) . . . . ? C23B C24B C25B C26B -0.3(8) . . . . ? C24B C25B C26B C21B 0.7(8) . . . . ? C22B C21B C26B C25B -0.6(7) . . . . ? P1B C21B C26B C25B 175.0(4) . . . . ? C11B P1B C31B C32B -27.8(5) . . . . ? C21B P1B C31B C32B -147.3(4) . . . . ? C40B P1B C31B C32B 93.6(4) . . . . ? C11B P1B C31B C36B 159.0(4) . . . . ? C21B P1B C31B C36B 39.5(5) . . . . ? C40B P1B C31B C36B -79.6(5) . . . . ? C36B C31B C32B C33B 0.4(8) . . . . ? P1B C31B C32B C33B -172.8(4) . . . . ? C31B C32B C33B C34B -0.1(8) . . . . ? C32B C33B C34B C35B -0.5(9) . . . . ? C33B C34B C35B C36B 0.6(9) . . . . ? C34B C35B C36B C31B -0.3(9) . . . . ? C32B C31B C36B C35B -0.3(8) . . . . ? P1B C31B C36B C35B 173.0(4) . . . . ? C11B P1B C40B C41B 78.1(5) . . . . ? C31B P1B C40B C41B -39.8(5) . . . . ? C21B P1B C40B C41B -159.7(4) . . . . ? P1B C40B C41B C42B 73.9(6) . . . . ? P1B C40B C41B C46B -106.4(6) . . . . ? C46B C41B C42B C43B 3.9(9) . . . . ? C40B C41B C42B C43B -176.4(6) . . . . ? C41B C42B C43B C44B -1.6(11) . . . . ? C42B C43B C44B C45B -1.3(11) . . . . ? C43B C44B C45B C46B 1.7(11) . . . . ? C44B C45B C46B C41B 0.8(11) . . . . ? C42B C41B C46B C45B -3.5(9) . . . . ? C40B C41B C46B C45B 176.8(6) . . . . ? _diffrn_measured_fraction_theta_max 0.959 _diffrn_reflns_theta_full 28.27 _diffrn_measured_fraction_theta_full 0.959 _refine_diff_density_max 4.175 _refine_diff_density_min -4.403 _refine_diff_density_rms 0.177 # Attachment 'cmpnd4.cif' data_cmpnd4 _database_code_depnum_ccdc_archive 'CCDC 625510' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C28 H20 O16 S4, C25 H22 P, Yb(O H2)8, 9.5(H2 O)' _chemical_formula_sum 'C53 H59.50 O33.50 P S4 Yb' _chemical_formula_weight 1564.76 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' S S 0.1246 0.1234 '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 12.6687(8) _cell_length_b 14.9526(9) _cell_length_c 18.497(2) _cell_angle_alpha 96.405(7) _cell_angle_beta 100.594(8) _cell_angle_gamma 107.678(6) _cell_volume 3228.7(4) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 16306 _cell_measurement_theta_min 2.5615 _cell_measurement_theta_max 27.3963 _exptl_crystal_description colorless _exptl_crystal_colour plate _exptl_crystal_size_max 0.39 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.610 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1589 _exptl_absorpt_coefficient_mu 1.696 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.78206 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_process_details ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.30.5 (release 12-06-2006 CrysAlis171 .NET) (compiled Jun 12 2006,17:01:16) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Enhance (Mo) X-ray Source' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Oxford Diffraction Xcalibur-S, Sapphire CCD' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean 16.0009 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 35165 _diffrn_reflns_av_R_equivalents 0.0378 _diffrn_reflns_av_sigmaI/netI 0.0772 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 2.57 _diffrn_reflns_theta_max 27.44 _reflns_number_total 12488 _reflns_number_gt 8262 _reflns_threshold_expression >2sigma(I) _computing_data_collection ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.30.5 (release 12-06-2006 CrysAlis171 .NET) (compiled Jun 12 2006,17:01:16) ; _computing_cell_refinement ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.30.5 (release 12-06-2006 CrysAlis171 .NET) (compiled Jun 12 2006,17:01:16) ; _computing_data_reduction ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.30.5 (release 12-06-2006 CrysAlis171 .NET) (compiled Jun 12 2006,17:01:16) ; _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'X-Seed 2.0 (Barbour, 2001)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _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^)+(0.0900P)^2^+0.6500P] 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 12488 _refine_ls_number_parameters 805 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0835 _refine_ls_R_factor_gt 0.0556 _refine_ls_wR_factor_ref 0.1498 _refine_ls_wR_factor_gt 0.1384 _refine_ls_goodness_of_fit_ref 1.007 _refine_ls_restrained_S_all 1.007 _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 0.11816(3) 0.265730(19) -0.009412(15) 0.03690(11) Uani 1 1 d . . . O1W O 0.2444(4) 0.3850(3) 0.0835(2) 0.0379(10) Uani 1 1 d . . . O2W O 0.2513(7) 0.2054(4) 0.0561(3) 0.095(2) Uani 1 1 d . . . O3W O 0.0184(8) 0.1587(4) 0.0536(5) 0.124(3) Uani 1 1 d . . . O4W O -0.0010(4) 0.3330(3) 0.0433(2) 0.0391(10) Uani 1 1 d . . . O5W O 0.1274(4) 0.4059(3) -0.0568(2) 0.0397(10) Uani 1 1 d . . . O6W O 0.2629(4) 0.2912(3) -0.0720(3) 0.0480(12) Uani 1 1 d . . . O7W O 0.0925(4) 0.1174(3) -0.0809(3) 0.0551(13) Uani 1 1 d . . . O8W O -0.0424(4) 0.2251(3) -0.1057(2) 0.0397(10) Uani 1 1 d . . . O9W O -0.3851(4) 0.1718(3) -0.0564(3) 0.0507(12) Uiso 1 1 d . . . O10W O 0.3427(6) 0.8331(5) 0.1747(4) 0.097(2) Uiso 1 1 d . . . O11W O -0.0800(6) 0.1514(6) 0.1680(4) 0.106(2) Uiso 1 1 d . . . O12W O -0.4171(6) 0.1631(5) 0.0730(4) 0.103(2) Uiso 1 1 d . . . O13W O 0.5000 0.0000 0.0000 0.127(4) Uiso 1 2 d S . . O14W O 0.5324(9) 0.5712(8) 0.0599(6) 0.064(3) Uiso 0.50 1 d P A 1 O15W O -0.2198(13) 0.2805(11) 0.0329(9) 0.104(5) Uiso 0.50 1 d P B 1 O16W O -0.2111(16) 0.2434(14) 0.1754(11) 0.132(6) Uiso 0.50 1 d P C 1 O17W O 0.3297(10) -0.0240(9) 0.0343(7) 0.073(3) Uiso 0.50 1 d P D 1 O18W O 0.6815(10) 0.4293(8) 0.0321(7) 0.069(3) Uiso 0.50 1 d P E 1 O19W O 0.4082(12) 0.6940(10) 0.0926(8) 0.078(4) Uiso 0.50 1 d P F 1 O20W O -0.1798(12) 0.2954(10) 0.1240(8) 0.090(4) Uiso 0.50 1 d P G 2 O21W O 0.7336(11) 0.4432(9) 0.0873(8) 0.078(3) Uiso 0.50 1 d P H 2 O22W O 0.3734(11) 0.6650(10) 0.0555(8) 0.074(4) Uiso 0.50 1 d P I 2 O23W O 0.2575(16) -0.1073(14) 0.0230(10) 0.128(6) Uiso 0.50 1 d P J 2 P1 P 0.32787(13) 0.29469(12) 0.62278(9) 0.0316(4) Uani 1 1 d . . . C51 C 0.3567(5) 0.4111(4) 0.5979(3) 0.0267(13) Uani 1 1 d . . . C52 C 0.4563(5) 0.4876(5) 0.6279(4) 0.0384(15) Uani 1 1 d . . . H52 H 0.5147 0.4809 0.6650 0.046 Uiso 1 1 calc R . . C53 C 0.4696(5) 0.5734(4) 0.6033(4) 0.0379(16) Uani 1 1 d . . . H53 H 0.5377 0.6256 0.6239 0.045 Uiso 1 1 calc R . . C54 C 0.3870(5) 0.5847(4) 0.5501(4) 0.0322(14) Uani 1 1 d . . . H54 H 0.3980 0.6442 0.5337 0.039 Uiso 1 1 calc R . . C55 C 0.2872(5) 0.5095(4) 0.5199(3) 0.0268(13) Uani 1 1 d . . . H55 H 0.2292 0.5174 0.4831 0.032 Uiso 1 1 calc R . . C56 C 0.2719(5) 0.4221(4) 0.5435(3) 0.0281(13) Uani 1 1 d . . . H56 H 0.2037 0.3701 0.5226 0.034 Uiso 1 1 calc R . . C61 C 0.1964(5) 0.2658(4) 0.6530(3) 0.0280(13) Uani 1 1 d . . . C62 C 0.1981(6) 0.2849(5) 0.7282(3) 0.0369(15) Uani 1 1 d . . . H62 H 0.2684 0.3083 0.7643 0.044 Uiso 1 1 calc R . . C63 C 0.0949(5) 0.2695(5) 0.7507(4) 0.0366(15) Uani 1 1 d . . . H63 H 0.0951 0.2821 0.8023 0.044 Uiso 1 1 calc R . . C64 C -0.0057(5) 0.2362(4) 0.6984(3) 0.0314(14) Uani 1 1 d . . . H64 H -0.0754 0.2261 0.7137 0.038 Uiso 1 1 calc R . . C65 C -0.0071(5) 0.2171(4) 0.6231(3) 0.0300(13) Uani 1 1 d . . . H65 H -0.0777 0.1943 0.5872 0.036 Uiso 1 1 calc R . . C66 C 0.0934(5) 0.2310(4) 0.6000(3) 0.0270(13) Uani 1 1 d . . . H66 H 0.0923 0.2170 0.5484 0.032 Uiso 1 1 calc R . . C71 C 0.3131(5) 0.2115(4) 0.5410(3) 0.0327(14) Uani 1 1 d . . . C72 C 0.2528(6) 0.1135(5) 0.5334(4) 0.051(2) Uani 1 1 d . . . H72 H 0.2116 0.0914 0.5696 0.061 Uiso 1 1 calc R . . C73 C 0.2530(6) 0.0491(5) 0.4736(4) 0.0504(19) Uani 1 1 d . . . H73 H 0.2110 -0.0167 0.4682 0.060 Uiso 1 1 calc R . . C74 C 0.3141(6) 0.0809(4) 0.4221(4) 0.0425(17) Uani 1 1 d . . . H74 H 0.3178 0.0365 0.3825 0.051 Uiso 1 1 calc R . . C75 C 0.3698(5) 0.1763(4) 0.4274(3) 0.0314(14) Uani 1 1 d . . . H75 H 0.4088 0.1980 0.3901 0.038 Uiso 1 1 calc R . . C76 C 0.3697(4) 0.2412(4) 0.4868(3) 0.0282(13) Uani 1 1 d . . . H76 H 0.4091 0.3072 0.4902 0.034 Uiso 1 1 calc R . . C80 C 0.4427(6) 0.2896(6) 0.6966(4) 0.054(2) Uani 1 1 d . . . H80A H 0.4807 0.3536 0.7282 0.065 Uiso 1 1 calc R . . H80B H 0.4101 0.2449 0.7286 0.065 Uiso 1 1 calc R . . C81 C 0.5302(6) 0.2574(5) 0.6649(4) 0.0472(18) Uani 1 1 d . . . C82 C 0.5084(7) 0.1593(7) 0.6414(6) 0.080(3) Uani 1 1 d . . . H82 H 0.4449 0.1134 0.6514 0.096 Uiso 1 1 calc R . . C83 C 0.5822(8) 0.1297(7) 0.6026(6) 0.086(3) Uani 1 1 d . . . H83 H 0.5661 0.0641 0.5836 0.104 Uiso 1 1 calc R . . C84 C 0.6743(8) 0.1952(8) 0.5931(6) 0.085(3) Uani 1 1 d . . . H84 H 0.7265 0.1753 0.5701 0.102 Uiso 1 1 calc R . . C85 C 0.6952(6) 0.2884(6) 0.6153(5) 0.057(2) Uani 1 1 d . . . H85 H 0.7616 0.3333 0.6075 0.069 Uiso 1 1 calc R . . C86 C 0.6217(5) 0.3206(5) 0.6496(4) 0.0410(16) Uani 1 1 d . . . H86 H 0.6355 0.3871 0.6623 0.049 Uiso 1 1 calc R . . O1 O 0.0380(3) 0.3800(3) 0.4071(2) 0.0265(9) Uani 1 1 d . . . H1 H -0.0324 0.3610 0.4047 0.040 Uiso 0.50 1 calc PR K 1 H1' H 0.0471 0.3265 0.4030 0.040 Uiso 0.50 1 d PR K 2 C11 C 0.0581(5) 0.4188(4) 0.3469(3) 0.0241(12) Uani 1 1 d . . . C12 C -0.0034(5) 0.4766(4) 0.3210(3) 0.0261(12) Uani 1 1 d . . . C13 C 0.0228(5) 0.5214(4) 0.2614(3) 0.0274(13) Uani 1 1 d . . . H13 H -0.0189 0.5606 0.2431 0.033 Uiso 1 1 calc R . . C14 C 0.1080(5) 0.5100(4) 0.2285(3) 0.0270(12) Uani 1 1 d . . . C15 C 0.1679(4) 0.4515(4) 0.2540(3) 0.0225(12) Uani 1 1 d . . . H15 H 0.2262 0.4432 0.2309 0.027 Uiso 1 1 calc R . . C16 C 0.1436(4) 0.4050(3) 0.3128(3) 0.0228(12) Uani 1 1 d . . . S1 S 0.14084(13) 0.57069(10) 0.15464(8) 0.0310(3) Uani 1 1 d . . . O11 O 0.2477(4) 0.5614(3) 0.1432(2) 0.0374(10) Uani 1 1 d . . . O12 O 0.0487(4) 0.5241(3) 0.0888(2) 0.0379(10) Uani 1 1 d . . . O13 O 0.1482(4) 0.6692(3) 0.1771(2) 0.0364(10) Uani 1 1 d . . . C1 C -0.0972(5) 0.4895(4) 0.3565(3) 0.0297(13) Uani 1 1 d . . . H1A H -0.1075 0.5508 0.3478 0.036 Uiso 1 1 calc R . . H1B H -0.0735 0.4935 0.4112 0.036 Uiso 1 1 calc R . . O2 O -0.1654(3) 0.3099(3) 0.4112(2) 0.0288(9) Uani 1 1 d . . . H2 H -0.1797 0.2510 0.4098 0.043 Uiso 0.50 1 calc PR L 1 H2' H -0.0983 0.3349 0.4071 0.043 Uiso 0.50 1 d PR L 2 C21 C -0.2384(5) 0.3249(4) 0.3546(3) 0.0257(13) Uani 1 1 d . . . C22 C -0.3461(4) 0.2522(4) 0.3253(3) 0.0249(12) Uani 1 1 d . . . C23 C -0.4237(5) 0.2680(4) 0.2694(4) 0.0342(14) Uani 1 1 d . . . H23 H -0.4955 0.2202 0.2486 0.041 Uiso 1 1 calc R . . C24 C -0.3960(5) 0.3541(5) 0.2438(4) 0.0358(15) Uani 1 1 d . . . C25 C -0.2912(5) 0.4230(4) 0.2710(4) 0.0351(15) Uani 1 1 d . . . H25 H -0.2734 0.4805 0.2514 0.042 Uiso 1 1 calc R . . C26 C -0.2112(5) 0.4094(4) 0.3269(3) 0.0286(13) Uani 1 1 d . . . S2 S 0.19787(16) 0.03049(11) 0.17441(11) 0.0465(5) Uani 1 1 d . . . O21 O -0.4448(5) 0.4737(7) 0.1666(6) 0.142(4) Uani 1 1 d . . . O22 O -0.5196(7) 0.3091(8) 0.1085(3) 0.128(4) Uani 1 1 d . . . O23 O -0.5993(3) 0.3664(3) 0.2027(2) 0.0363(10) Uani 1 1 d . . . C2 C -0.3744(5) 0.1583(4) 0.3546(4) 0.0304(13) Uani 1 1 d . . . H2A H -0.3515 0.1719 0.4099 0.036 Uiso 1 1 calc R . . H2B H -0.4577 0.1252 0.3398 0.036 Uiso 1 1 calc R . . O3 O -0.1704(3) 0.1366(3) 0.4382(2) 0.0310(9) Uani 1 1 d . . . H3 H -0.0996 0.1484 0.4494 0.046 Uiso 0.50 1 calc PR M 1 H3' H -0.1852 0.1878 0.4413 0.046 Uiso 0.50 1 d PR M 2 C31 C -0.2134(5) 0.0870(4) 0.3674(3) 0.0269(13) Uani 1 1 d . . . C32 C -0.1576(5) 0.0290(4) 0.3376(4) 0.0302(14) Uani 1 1 d . . . C33 C -0.2053(5) -0.0231(4) 0.2664(4) 0.0396(16) Uani 1 1 d . . . H33 H -0.1695 -0.0640 0.2458 0.048 Uiso 1 1 calc R . . C34 C -0.3034(6) -0.0169(4) 0.2249(4) 0.0435(17) Uani 1 1 d . . . C35 C -0.3583(5) 0.0416(4) 0.2526(3) 0.0347(14) Uani 1 1 d . . . H35 H -0.4253 0.0462 0.2227 0.042 Uiso 1 1 calc R . . C36 C -0.3144(5) 0.0933(4) 0.3247(3) 0.0272(13) Uani 1 1 d . . . S3 S -0.34887(19) -0.07910(19) 0.13127(14) 0.0818(8) Uani 1 1 d . . . O31 O -0.4505(5) -0.0616(7) 0.0994(4) 0.121(3) Uani 1 1 d . . . O32 O -0.2542(5) -0.0352(5) 0.0943(3) 0.086(2) Uani 1 1 d . . . O33 O -0.3627(6) -0.1798(5) 0.1334(5) 0.122(3) Uani 1 1 d . . . C3 C -0.0412(5) 0.0301(4) 0.3783(4) 0.0380(15) Uani 1 1 d . . . H3A H -0.0406 -0.0361 0.3774 0.046 Uiso 1 1 calc R . . H3B H -0.0242 0.0615 0.4311 0.046 Uiso 1 1 calc R . . O4 O 0.0655(3) 0.2262(3) 0.4181(2) 0.0289(9) Uani 1 1 d . . . H4 H 0.0634 0.2803 0.4113 0.043 Uiso 0.50 1 calc PR N 1 H4' H 0.0016 0.1922 0.4227 0.043 Uiso 0.50 1 d PR N 2 C41 C 0.0928(5) 0.1843(4) 0.3592(3) 0.0277(13) Uani 1 1 d . . . C42 C 0.1649(4) 0.2379(4) 0.3188(3) 0.0232(12) Uani 1 1 d . . . C43 C 0.1978(4) 0.1901(4) 0.2618(3) 0.0252(12) Uani 1 1 d . . . H43 H 0.2465 0.2253 0.2340 0.030 Uiso 1 1 calc R . . C44 C 0.1586(5) 0.0911(4) 0.2465(4) 0.0334(14) Uani 1 1 d . . . C45 C 0.0826(5) 0.0389(4) 0.2838(4) 0.0343(15) Uani 1 1 d . . . H45 H 0.0537 -0.0287 0.2707 0.041 Uiso 1 1 calc R . . C46 C 0.0485(5) 0.0842(4) 0.3398(4) 0.0324(14) Uani 1 1 d . . . S4 S -0.49768(15) 0.37624(16) 0.17527(12) 0.0554(5) Uani 1 1 d . . . O41 O 0.3099(5) 0.0885(4) 0.1699(4) 0.083(2) Uani 1 1 d . . . O42 O 0.1912(4) -0.0628(3) 0.1937(3) 0.0505(12) Uani 1 1 d . . . O43 O 0.1130(5) 0.0196(3) 0.1044(3) 0.0561(14) Uani 1 1 d . . . C4 C 0.2168(4) 0.3462(4) 0.3413(3) 0.0243(12) Uani 1 1 d . . . H4A H 0.2882 0.3668 0.3237 0.029 Uiso 1 1 calc R . . H4B H 0.2378 0.3621 0.3966 0.029 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 0.0589(2) 0.02867(16) 0.02882(17) 0.00738(11) 0.01411(13) 0.01955(13) O1W 0.049(3) 0.038(2) 0.035(3) 0.0060(19) 0.013(2) 0.024(2) O2W 0.188(7) 0.058(4) 0.035(3) -0.008(3) -0.027(4) 0.070(4) O3W 0.239(9) 0.053(4) 0.168(7) 0.070(4) 0.166(7) 0.086(5) O4W 0.055(3) 0.031(2) 0.035(3) 0.0075(18) 0.016(2) 0.017(2) O5W 0.056(3) 0.024(2) 0.036(3) 0.0081(18) 0.008(2) 0.010(2) O6W 0.054(3) 0.053(3) 0.041(3) 0.015(2) 0.012(2) 0.019(2) O7W 0.064(3) 0.046(3) 0.057(3) -0.009(2) 0.010(3) 0.029(2) O8W 0.052(3) 0.028(2) 0.036(3) 0.0030(18) 0.004(2) 0.012(2) P1 0.0337(9) 0.0426(9) 0.0291(9) 0.0145(7) 0.0137(7) 0.0214(7) C51 0.024(3) 0.031(3) 0.023(3) 0.001(2) 0.010(3) 0.006(2) C52 0.024(3) 0.044(4) 0.043(4) -0.005(3) 0.002(3) 0.013(3) C53 0.015(3) 0.037(4) 0.052(4) -0.006(3) 0.006(3) 0.001(3) C54 0.031(4) 0.021(3) 0.045(4) 0.001(3) 0.020(3) 0.004(2) C55 0.030(3) 0.024(3) 0.025(3) 0.003(2) 0.013(3) 0.005(2) C56 0.027(3) 0.025(3) 0.025(3) 0.001(2) 0.006(3) 0.000(2) C61 0.033(3) 0.029(3) 0.032(3) 0.013(2) 0.016(3) 0.016(3) C62 0.042(4) 0.051(4) 0.025(3) 0.012(3) 0.006(3) 0.025(3) C63 0.047(4) 0.047(4) 0.030(4) 0.016(3) 0.021(3) 0.025(3) C64 0.040(4) 0.024(3) 0.039(4) 0.013(3) 0.020(3) 0.014(3) C65 0.032(3) 0.020(3) 0.037(4) 0.008(2) 0.013(3) 0.003(2) C66 0.038(4) 0.021(3) 0.023(3) 0.004(2) 0.012(3) 0.008(2) C71 0.042(4) 0.033(3) 0.035(4) 0.016(3) 0.018(3) 0.021(3) C72 0.078(5) 0.036(4) 0.067(5) 0.031(4) 0.050(4) 0.032(4) C73 0.066(5) 0.028(3) 0.072(5) 0.025(3) 0.035(4) 0.021(3) C74 0.058(5) 0.035(4) 0.052(4) 0.014(3) 0.030(4) 0.028(3) C75 0.029(3) 0.036(3) 0.039(4) 0.016(3) 0.020(3) 0.015(3) C76 0.021(3) 0.031(3) 0.037(4) 0.015(3) 0.010(3) 0.010(2) C80 0.052(5) 0.095(6) 0.037(4) 0.033(4) 0.015(4) 0.046(4) C81 0.040(4) 0.059(5) 0.058(5) 0.029(4) 0.013(4) 0.031(4) C82 0.057(5) 0.066(6) 0.142(9) 0.051(6) 0.033(6) 0.038(5) C83 0.064(6) 0.073(6) 0.128(9) -0.002(6) 0.006(6) 0.047(5) C84 0.042(5) 0.098(8) 0.131(9) 0.009(7) 0.027(6) 0.045(5) C85 0.019(4) 0.080(6) 0.074(6) 0.025(5) 0.006(4) 0.018(4) C86 0.023(4) 0.041(4) 0.053(4) 0.004(3) 0.004(3) 0.007(3) O1 0.027(2) 0.024(2) 0.031(2) 0.0043(16) 0.0130(17) 0.0074(16) C11 0.029(3) 0.016(3) 0.022(3) 0.000(2) 0.007(2) 0.000(2) C12 0.025(3) 0.016(3) 0.032(3) -0.002(2) 0.009(3) 0.000(2) C13 0.031(3) 0.020(3) 0.031(3) 0.004(2) 0.007(3) 0.009(2) C14 0.034(3) 0.022(3) 0.024(3) 0.002(2) 0.008(3) 0.007(2) C15 0.020(3) 0.020(3) 0.025(3) -0.001(2) 0.006(2) 0.004(2) C16 0.019(3) 0.015(3) 0.027(3) -0.001(2) 0.003(2) 0.000(2) S1 0.0436(9) 0.0224(7) 0.0297(8) 0.0072(6) 0.0131(7) 0.0113(6) O11 0.044(3) 0.033(2) 0.042(3) 0.0181(19) 0.021(2) 0.0121(19) O12 0.058(3) 0.026(2) 0.029(2) 0.0026(17) 0.008(2) 0.015(2) O13 0.048(3) 0.024(2) 0.037(3) 0.0058(18) 0.008(2) 0.0137(19) C1 0.030(3) 0.020(3) 0.041(4) 0.003(2) 0.017(3) 0.007(2) O2 0.024(2) 0.023(2) 0.035(2) 0.0064(17) 0.0079(18) 0.0007(16) C21 0.028(3) 0.023(3) 0.033(3) 0.005(2) 0.018(3) 0.011(2) C22 0.021(3) 0.024(3) 0.034(3) 0.002(2) 0.016(3) 0.010(2) C23 0.028(4) 0.034(3) 0.041(4) 0.004(3) 0.012(3) 0.010(3) C24 0.032(4) 0.051(4) 0.039(4) 0.019(3) 0.020(3) 0.025(3) C25 0.032(4) 0.035(3) 0.054(4) 0.023(3) 0.025(3) 0.019(3) C26 0.027(3) 0.022(3) 0.040(4) 0.002(2) 0.015(3) 0.010(2) S2 0.0555(11) 0.0217(8) 0.0635(13) -0.0008(7) 0.0293(10) 0.0081(7) O21 0.045(4) 0.174(8) 0.231(10) 0.176(8) 0.020(5) 0.027(4) O22 0.142(7) 0.281(11) 0.032(4) 0.029(5) 0.023(4) 0.168(8) O23 0.027(2) 0.043(2) 0.044(3) 0.009(2) 0.011(2) 0.0160(19) C2 0.029(3) 0.025(3) 0.039(4) 0.008(3) 0.013(3) 0.009(2) O3 0.021(2) 0.041(2) 0.031(2) 0.0124(18) 0.0073(18) 0.0082(17) C31 0.031(3) 0.018(3) 0.033(3) 0.014(2) 0.014(3) 0.004(2) C32 0.027(3) 0.020(3) 0.048(4) 0.020(3) 0.015(3) 0.006(2) C33 0.036(4) 0.025(3) 0.061(5) 0.004(3) 0.022(3) 0.010(3) C34 0.042(4) 0.033(4) 0.051(4) -0.009(3) 0.017(3) 0.008(3) C35 0.036(4) 0.028(3) 0.035(4) 0.003(3) 0.005(3) 0.006(3) C36 0.026(3) 0.016(3) 0.038(4) 0.008(2) 0.013(3) 0.001(2) S3 0.0489(14) 0.104(2) 0.0738(16) -0.0435(14) 0.0112(12) 0.0217(12) O31 0.055(4) 0.225(9) 0.063(4) -0.064(5) -0.007(3) 0.060(5) O32 0.078(4) 0.127(6) 0.067(4) -0.004(4) 0.029(3) 0.053(4) O33 0.090(5) 0.068(4) 0.175(8) -0.076(5) 0.070(5) -0.009(3) C3 0.039(4) 0.029(3) 0.059(4) 0.025(3) 0.024(3) 0.016(3) O4 0.029(2) 0.032(2) 0.032(2) 0.0154(17) 0.0153(18) 0.0111(17) C41 0.028(3) 0.029(3) 0.033(3) 0.015(3) 0.011(3) 0.013(2) C42 0.020(3) 0.025(3) 0.026(3) 0.008(2) 0.008(2) 0.007(2) C43 0.022(3) 0.023(3) 0.027(3) 0.003(2) 0.003(2) 0.003(2) C44 0.035(4) 0.025(3) 0.043(4) 0.010(3) 0.013(3) 0.011(3) C45 0.032(3) 0.016(3) 0.058(4) 0.009(3) 0.015(3) 0.008(2) C46 0.025(3) 0.027(3) 0.056(4) 0.023(3) 0.017(3) 0.013(3) S4 0.0415(11) 0.0866(15) 0.0621(13) 0.0477(11) 0.0252(10) 0.0356(10) O41 0.072(4) 0.047(3) 0.116(5) -0.027(3) 0.066(4) -0.010(3) O42 0.062(3) 0.025(2) 0.065(3) -0.001(2) 0.011(3) 0.019(2) O43 0.095(4) 0.028(2) 0.047(3) 0.004(2) 0.021(3) 0.020(2) C4 0.021(3) 0.021(3) 0.026(3) 0.001(2) 0.007(2) 0.001(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Yb1 O3W 2.291(6) . ? Yb1 O1W 2.295(4) . ? Yb1 O6W 2.303(5) . ? Yb1 O8W 2.314(4) . ? Yb1 O5W 2.340(4) . ? Yb1 O4W 2.343(4) . ? Yb1 O7W 2.350(4) . ? Yb1 O2W 2.355(6) . ? P1 C71 1.791(6) . ? P1 C51 1.797(6) . ? P1 C61 1.798(6) . ? P1 C80 1.829(7) . ? C51 C52 1.390(8) . ? C51 C56 1.393(8) . ? C52 C53 1.381(9) . ? C53 C54 1.364(9) . ? C54 C55 1.383(8) . ? C55 C56 1.393(8) . ? C61 C62 1.383(8) . ? C61 C66 1.393(8) . ? C62 C63 1.405(9) . ? C63 C64 1.365(9) . ? C64 C65 1.385(8) . ? C65 C66 1.381(8) . ? C71 C76 1.372(8) . ? C71 C72 1.410(9) . ? C72 C73 1.384(10) . ? C73 C74 1.372(9) . ? C74 C75 1.368(8) . ? C75 C76 1.385(8) . ? C80 C81 1.519(9) . ? C81 C86 1.354(9) . ? C81 C82 1.408(11) . ? C82 C83 1.419(13) . ? C83 C84 1.330(14) . ? C84 C85 1.337(12) . ? C85 C86 1.385(10) . ? O1 C11 1.341(6) . ? C11 C12 1.395(8) . ? C11 C16 1.404(7) . ? C12 C13 1.393(8) . ? C12 C1 1.510(7) . ? C13 C14 1.377(8) . ? C14 C15 1.388(8) . ? C14 S1 1.767(6) . ? C15 C16 1.387(8) . ? C16 C4 1.528(7) . ? S1 O11 1.453(4) . ? S1 O13 1.455(4) . ? S1 O12 1.458(4) . ? C1 C26 1.527(8) . ? O2 C21 1.351(7) . ? C21 C26 1.387(8) . ? C21 C22 1.425(8) . ? C22 C23 1.384(8) . ? C22 C2 1.526(8) . ? C23 C24 1.388(9) . ? C24 C25 1.372(9) . ? C24 S4 1.769(6) . ? C25 C26 1.387(9) . ? S2 O41 1.444(5) . ? S2 O42 1.460(5) . ? S2 O43 1.481(6) . ? S2 C44 1.759(6) . ? O21 S4 1.448(7) . ? O22 S4 1.427(8) . ? O23 S4 1.441(4) . ? C2 C36 1.522(7) . ? O3 C31 1.355(7) . ? C31 C32 1.402(8) . ? C31 C36 1.410(8) . ? C32 C33 1.378(9) . ? C32 C3 1.523(8) . ? C33 C34 1.371(10) . ? C34 C35 1.383(8) . ? C34 S3 1.772(7) . ? C35 C36 1.385(8) . ? S3 O31 1.426(7) . ? S3 O33 1.468(8) . ? S3 O32 1.503(7) . ? C3 C46 1.523(8) . ? O4 C41 1.347(7) . ? C41 C42 1.404(7) . ? C41 C46 1.408(8) . ? C42 C43 1.403(7) . ? C42 C4 1.527(7) . ? C43 C44 1.388(8) . ? C44 C45 1.387(8) . ? C45 C46 1.379(8) . ? 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 O3W Yb1 O1W 104.1(3) . . ? O3W Yb1 O6W 142.04(19) . . ? O1W Yb1 O6W 86.06(16) . . ? O3W Yb1 O8W 89.7(3) . . ? O1W Yb1 O8W 145.29(14) . . ? O6W Yb1 O8W 102.57(16) . . ? O3W Yb1 O5W 143.7(2) . . ? O1W Yb1 O5W 75.66(15) . . ? O6W Yb1 O5W 74.07(16) . . ? O8W Yb1 O5W 74.65(15) . . ? O3W Yb1 O4W 71.75(17) . . ? O1W Yb1 O4W 77.24(14) . . ? O6W Yb1 O4W 145.78(16) . . ? O8W Yb1 O4W 77.20(15) . . ? O5W Yb1 O4W 72.95(15) . . ? O3W Yb1 O7W 76.9(2) . . ? O1W Yb1 O7W 143.13(16) . . ? O6W Yb1 O7W 73.82(18) . . ? O8W Yb1 O7W 70.64(16) . . ? O5W Yb1 O7W 125.25(17) . . ? O4W Yb1 O7W 134.62(16) . . ? O3W Yb1 O2W 74.4(3) . . ? O1W Yb1 O2W 71.21(16) . . ? O6W Yb1 O2W 74.7(2) . . ? O8W Yb1 O2W 143.48(17) . . ? O5W Yb1 O2W 135.4(2) . . ? O4W Yb1 O2W 125.52(19) . . ? O7W Yb1 O2W 73.77(17) . . ? C71 P1 C51 107.8(3) . . ? C71 P1 C61 109.8(3) . . ? C51 P1 C61 108.0(2) . . ? C71 P1 C80 109.1(3) . . ? C51 P1 C80 111.9(3) . . ? C61 P1 C80 110.2(3) . . ? C52 C51 C56 119.5(5) . . ? C52 C51 P1 124.8(5) . . ? C56 C51 P1 115.7(4) . . ? C53 C52 C51 119.5(6) . . ? C54 C53 C52 121.3(6) . . ? C53 C54 C55 119.9(6) . . ? C54 C55 C56 119.8(6) . . ? C55 C56 C51 119.9(5) . . ? C62 C61 C66 120.4(5) . . ? C62 C61 P1 119.9(5) . . ? C66 C61 P1 119.5(4) . . ? C61 C62 C63 119.4(6) . . ? C64 C63 C62 119.8(6) . . ? C63 C64 C65 120.6(5) . . ? C66 C65 C64 120.5(6) . . ? C65 C66 C61 119.3(5) . . ? C76 C71 C72 118.3(6) . . ? C76 C71 P1 119.9(5) . . ? C72 C71 P1 121.6(5) . . ? C73 C72 C71 120.5(6) . . ? C74 C73 C72 119.6(6) . . ? C75 C74 C73 120.4(6) . . ? C74 C75 C76 120.3(5) . . ? C71 C76 C75 120.8(5) . . ? C81 C80 P1 111.9(5) . . ? C86 C81 C82 118.5(7) . . ? C86 C81 C80 121.6(7) . . ? C82 C81 C80 119.4(7) . . ? C81 C82 C83 119.5(8) . . ? C84 C83 C82 119.0(9) . . ? C83 C84 C85 121.6(8) . . ? C84 C85 C86 121.1(7) . . ? C81 C86 C85 120.1(7) . . ? O1 C11 C12 119.0(5) . . ? O1 C11 C16 120.4(5) . . ? C12 C11 C16 120.6(5) . . ? C13 C12 C11 118.8(5) . . ? C13 C12 C1 120.7(5) . . ? C11 C12 C1 120.6(5) . . ? C14 C13 C12 121.1(5) . . ? C13 C14 C15 119.8(5) . . ? C13 C14 S1 119.6(4) . . ? C15 C14 S1 120.6(4) . . ? C16 C15 C14 120.7(5) . . ? C15 C16 C11 119.0(5) . . ? C15 C16 C4 118.3(5) . . ? C11 C16 C4 122.5(5) . . ? O11 S1 O13 113.1(2) . . ? O11 S1 O12 111.2(3) . . ? O13 S1 O12 110.9(2) . . ? O11 S1 C14 106.4(3) . . ? O13 S1 C14 107.4(3) . . ? O12 S1 C14 107.4(3) . . ? C12 C1 C26 113.8(4) . . ? O2 C21 C26 121.3(5) . . ? O2 C21 C22 118.0(5) . . ? C26 C21 C22 120.7(5) . . ? C23 C22 C21 118.8(5) . . ? C23 C22 C2 120.8(5) . . ? C21 C22 C2 120.5(5) . . ? C22 C23 C24 119.6(6) . . ? C25 C24 C23 121.3(6) . . ? C25 C24 S4 119.2(5) . . ? C23 C24 S4 119.5(5) . . ? C24 C25 C26 120.6(6) . . ? C25 C26 C21 119.0(5) . . ? C25 C26 C1 118.3(5) . . ? C21 C26 C1 122.7(5) . . ? O41 S2 O42 114.6(3) . . ? O41 S2 O43 110.8(4) . . ? O42 S2 O43 110.2(3) . . ? O41 S2 C44 107.5(3) . . ? O42 S2 C44 106.0(3) . . ? O43 S2 C44 107.1(3) . . ? C36 C2 C22 112.1(5) . . ? O3 C31 C32 119.6(5) . . ? O3 C31 C36 119.9(5) . . ? C32 C31 C36 120.5(5) . . ? C33 C32 C31 118.4(5) . . ? C33 C32 C3 119.5(5) . . ? C31 C32 C3 121.8(6) . . ? C34 C33 C32 121.0(6) . . ? C33 C34 C35 121.5(6) . . ? C33 C34 S3 116.5(5) . . ? C35 C34 S3 121.8(6) . . ? C34 C35 C36 119.1(6) . . ? C35 C36 C31 119.5(5) . . ? C35 C36 C2 118.9(5) . . ? C31 C36 C2 121.6(5) . . ? O31 S3 O33 114.8(5) . . ? O31 S3 O32 111.2(5) . . ? O33 S3 O32 111.0(4) . . ? O31 S3 C34 106.5(3) . . ? O33 S3 C34 107.5(4) . . ? O32 S3 C34 105.3(3) . . ? C32 C3 C46 108.9(5) . . ? O4 C41 C42 121.6(5) . . ? O4 C41 C46 117.9(5) . . ? C42 C41 C46 120.4(5) . . ? C43 C42 C41 119.2(5) . . ? C43 C42 C4 119.8(5) . . ? C41 C42 C4 120.7(5) . . ? C44 C43 C42 119.4(5) . . ? C45 C44 C43 120.9(5) . . ? C45 C44 S2 119.1(4) . . ? C43 C44 S2 119.9(4) . . ? C46 C45 C44 120.6(5) . . ? C45 C46 C41 119.1(5) . . ? C45 C46 C3 122.2(5) . . ? C41 C46 C3 118.5(5) . . ? O22 S4 O23 111.6(4) . . ? O22 S4 O21 112.7(6) . . ? O23 S4 O21 110.9(4) . . ? O22 S4 C24 107.8(3) . . ? O23 S4 C24 108.7(3) . . ? O21 S4 C24 104.8(4) . . ? C42 C4 C16 117.1(5) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C71 P1 C51 C52 -116.9(5) . . . . ? C61 P1 C51 C52 124.5(5) . . . . ? C80 P1 C51 C52 3.1(6) . . . . ? C71 P1 C51 C56 61.9(5) . . . . ? C61 P1 C51 C56 -56.7(5) . . . . ? C80 P1 C51 C56 -178.2(4) . . . . ? C56 C51 C52 C53 0.1(8) . . . . ? P1 C51 C52 C53 178.8(4) . . . . ? C51 C52 C53 C54 -0.1(9) . . . . ? C52 C53 C54 C55 0.3(9) . . . . ? C53 C54 C55 C56 -0.6(8) . . . . ? C54 C55 C56 C51 0.6(8) . . . . ? C52 C51 C56 C55 -0.3(8) . . . . ? P1 C51 C56 C55 -179.2(4) . . . . ? C71 P1 C61 C62 148.7(5) . . . . ? C51 P1 C61 C62 -94.0(5) . . . . ? C80 P1 C61 C62 28.5(6) . . . . ? C71 P1 C61 C66 -36.1(5) . . . . ? C51 P1 C61 C66 81.2(5) . . . . ? C80 P1 C61 C66 -156.3(5) . . . . ? C66 C61 C62 C63 -0.4(9) . . . . ? P1 C61 C62 C63 174.8(4) . . . . ? C61 C62 C63 C64 -0.2(9) . . . . ? C62 C63 C64 C65 0.3(9) . . . . ? C63 C64 C65 C66 0.3(8) . . . . ? C64 C65 C66 C61 -0.9(8) . . . . ? C62 C61 C66 C65 0.9(8) . . . . ? P1 C61 C66 C65 -174.2(4) . . . . ? C51 P1 C71 C76 28.4(6) . . . . ? C61 P1 C71 C76 145.8(5) . . . . ? C80 P1 C71 C76 -93.3(5) . . . . ? C51 P1 C71 C72 -157.4(5) . . . . ? C61 P1 C71 C72 -40.0(6) . . . . ? C80 P1 C71 C72 80.9(6) . . . . ? C76 C71 C72 C73 1.4(10) . . . . ? P1 C71 C72 C73 -172.9(6) . . . . ? C71 C72 C73 C74 1.2(11) . . . . ? C72 C73 C74 C75 -3.5(11) . . . . ? C73 C74 C75 C76 3.2(10) . . . . ? C72 C71 C76 C75 -1.7(9) . . . . ? P1 C71 C76 C75 172.7(4) . . . . ? C74 C75 C76 C71 -0.5(9) . . . . ? C71 P1 C80 C81 26.9(7) . . . . ? C51 P1 C80 C81 -92.3(6) . . . . ? C61 P1 C80 C81 147.5(5) . . . . ? P1 C80 C81 C86 89.8(8) . . . . ? P1 C80 C81 C82 -81.5(8) . . . . ? C86 C81 C82 C83 0.0(13) . . . . ? C80 C81 C82 C83 171.5(8) . . . . ? C81 C82 C83 C84 3.9(15) . . . . ? C82 C83 C84 C85 -4.1(17) . . . . ? C83 C84 C85 C86 0.3(16) . . . . ? C82 C81 C86 C85 -3.7(11) . . . . ? C80 C81 C86 C85 -175.0(7) . . . . ? C84 C85 C86 C81 3.7(12) . . . . ? O1 C11 C12 C13 176.0(5) . . . . ? C16 C11 C12 C13 -1.0(8) . . . . ? O1 C11 C12 C1 -4.5(8) . . . . ? C16 C11 C12 C1 178.6(5) . . . . ? C11 C12 C13 C14 -0.4(8) . . . . ? C1 C12 C13 C14 -179.9(5) . . . . ? C12 C13 C14 C15 1.1(8) . . . . ? C12 C13 C14 S1 -178.4(4) . . . . ? C13 C14 C15 C16 -0.6(8) . . . . ? S1 C14 C15 C16 178.9(4) . . . . ? C14 C15 C16 C11 -0.7(8) . . . . ? C14 C15 C16 C4 -176.5(5) . . . . ? O1 C11 C16 C15 -175.4(5) . . . . ? C12 C11 C16 C15 1.5(8) . . . . ? O1 C11 C16 C4 0.2(8) . . . . ? C12 C11 C16 C4 177.1(5) . . . . ? C13 C14 S1 O11 167.9(5) . . . . ? C15 C14 S1 O11 -11.6(5) . . . . ? C13 C14 S1 O13 46.5(5) . . . . ? C15 C14 S1 O13 -133.0(5) . . . . ? C13 C14 S1 O12 -72.9(5) . . . . ? C15 C14 S1 O12 107.6(5) . . . . ? C13 C12 C1 C26 96.5(6) . . . . ? C11 C12 C1 C26 -83.0(7) . . . . ? O2 C21 C22 C23 177.4(5) . . . . ? C26 C21 C22 C23 -0.8(7) . . . . ? O2 C21 C22 C2 -3.4(7) . . . . ? C26 C21 C22 C2 178.4(5) . . . . ? C21 C22 C23 C24 -0.9(8) . . . . ? C2 C22 C23 C24 179.9(5) . . . . ? C22 C23 C24 C25 2.4(9) . . . . ? C22 C23 C24 S4 -177.2(4) . . . . ? C23 C24 C25 C26 -2.1(9) . . . . ? S4 C24 C25 C26 177.4(4) . . . . ? C24 C25 C26 C21 0.4(8) . . . . ? C24 C25 C26 C1 -178.4(5) . . . . ? O2 C21 C26 C25 -177.1(5) . . . . ? C22 C21 C26 C25 1.1(8) . . . . ? O2 C21 C26 C1 1.6(8) . . . . ? C22 C21 C26 C1 179.8(5) . . . . ? C12 C1 C26 C25 -96.8(6) . . . . ? C12 C1 C26 C21 84.5(7) . . . . ? C23 C22 C2 C36 103.7(6) . . . . ? C21 C22 C2 C36 -75.5(6) . . . . ? O3 C31 C32 C33 177.8(5) . . . . ? C36 C31 C32 C33 -1.5(8) . . . . ? O3 C31 C32 C3 -8.5(8) . . . . ? C36 C31 C32 C3 172.3(5) . . . . ? C31 C32 C33 C34 1.5(9) . . . . ? C3 C32 C33 C34 -172.4(6) . . . . ? C32 C33 C34 C35 -0.1(10) . . . . ? C32 C33 C34 S3 174.4(5) . . . . ? C33 C34 C35 C36 -1.5(10) . . . . ? S3 C34 C35 C36 -175.7(5) . . . . ? C34 C35 C36 C31 1.5(8) . . . . ? C34 C35 C36 C2 179.3(6) . . . . ? O3 C31 C36 C35 -179.3(5) . . . . ? C32 C31 C36 C35 0.0(8) . . . . ? O3 C31 C36 C2 3.0(8) . . . . ? C32 C31 C36 C2 -177.8(5) . . . . ? C22 C2 C36 C35 -78.7(6) . . . . ? C22 C2 C36 C31 99.0(6) . . . . ? C33 C34 S3 O31 -179.4(6) . . . . ? C35 C34 S3 O31 -4.9(8) . . . . ? C33 C34 S3 O33 57.2(6) . . . . ? C35 C34 S3 O33 -128.3(6) . . . . ? C33 C34 S3 O32 -61.2(6) . . . . ? C35 C34 S3 O32 113.3(6) . . . . ? C33 C32 C3 C46 68.7(7) . . . . ? C31 C32 C3 C46 -105.0(6) . . . . ? O4 C41 C42 C43 175.0(5) . . . . ? C46 C41 C42 C43 -3.9(8) . . . . ? O4 C41 C42 C4 1.2(8) . . . . ? C46 C41 C42 C4 -177.7(5) . . . . ? C41 C42 C43 C44 0.0(8) . . . . ? C4 C42 C43 C44 173.9(5) . . . . ? C42 C43 C44 C45 3.6(9) . . . . ? C42 C43 C44 S2 179.2(4) . . . . ? O41 S2 C44 C45 -153.1(6) . . . . ? O42 S2 C44 C45 -30.0(6) . . . . ? O43 S2 C44 C45 87.7(6) . . . . ? O41 S2 C44 C43 31.2(6) . . . . ? O42 S2 C44 C43 154.3(5) . . . . ? O43 S2 C44 C43 -88.0(5) . . . . ? C43 C44 C45 C46 -3.3(10) . . . . ? S2 C44 C45 C46 -178.9(5) . . . . ? C44 C45 C46 C41 -0.7(9) . . . . ? C44 C45 C46 C3 175.5(6) . . . . ? O4 C41 C46 C45 -174.7(5) . . . . ? C42 C41 C46 C45 4.2(9) . . . . ? O4 C41 C46 C3 9.0(8) . . . . ? C42 C41 C46 C3 -172.1(5) . . . . ? C32 C3 C46 C45 -92.2(7) . . . . ? C32 C3 C46 C41 84.1(7) . . . . ? C25 C24 S4 O22 116.0(6) . . . . ? C23 C24 S4 O22 -64.4(6) . . . . ? C25 C24 S4 O23 -122.8(5) . . . . ? C23 C24 S4 O23 56.7(6) . . . . ? C25 C24 S4 O21 -4.3(7) . . . . ? C23 C24 S4 O21 175.3(6) . . . . ? C43 C42 C4 C16 102.7(6) . . . . ? C41 C42 C4 C16 -83.5(7) . . . . ? C15 C16 C4 C42 -103.9(6) . . . . ? C11 C16 C4 C42 80.4(6) . . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O1 H1 O2 0.84 1.66 2.488(5) 168.9 . O2 H2 O3 0.84 1.88 2.678(5) 159.3 . O3 H3 O4 0.84 2.28 2.993(5) 143.3 . O4 H4 O1 0.84 1.63 2.453(5) 168.1 . O1 H1' O4 0.84 1.63 2.453(5) 165.2 . O2 H2' O1 0.84 1.65 2.488(5) 173.9 . O3 H3' O2 0.84 1.93 2.678(5) 148.5 . O4 H4' O3 0.84 2.17 2.993(5) 166.3 . _diffrn_measured_fraction_theta_max 0.846 _diffrn_reflns_theta_full 27.44 _diffrn_measured_fraction_theta_full 0.846 _refine_diff_density_max 1.621 _refine_diff_density_min -1.703 _refine_diff_density_rms 0.132