# Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2006 data_global _journal_coden_Cambridge 182 loop_ _publ_author_name _publ_author_address 'Mohamed Makha' ; Chemistry Section, M313, School of Biomedical and Chemical Sciences, University of Western Australia, 35 Stirling Highway, Crawley, 6009, W.A., Australia ; 'Colin L. Raston' ; Chemistry Section, M313, School of Biomedical and Chemical Sciences, University of Western Australia, 35 Stirling Highway, Crawley, 6009, W.A., Australia ; 'Alexandre N. Sobolev' ; Chemistry Section, M313, School of Biomedical and Chemical Sciences, University of Western Australia, 35 Stirling Highway, Crawley, 6009, W.A., Australia ; _publ_contact_author_name 'Mohamed Makha' _publ_contact_author_address ; Chemistry The University of Western Australia 35 stirling Hwy Crawely Nedlans Perth WA 6009 AUSTRALIA ; _publ_contact_author_email MMAKHA@CHEM.UWA.EDU.AU _publ_requested_journal 'Chemical Communications' _publ_section_title ; Constructing 2D porous material based on the assembly of large organic ions: p-sulfonatocalix[8]arene and tetraphenylphosphonium ions ; _publ_section_abstract ; In the presence of tetraphenylphosphonium and aquated ytterbium(III) ions conformational flexible p-sulfonato-calix[8]arene forms an extended structure with two dimensional porosity which involves the assembly of phosphonium cations and molecular capsules comprised of two calixarenes shrouding three phosphonium cations. ; _ccdc_publ_extra_info 'More than 450 atoms!' data_mm8y _database_code_depnum_ccdc_archive 'CCDC 286779' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C328 H404 Cl O136 P9 S16 Yb0.75' _chemical_formula_weight 7479.43 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' 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 25.355(8) _cell_length_b 26.787(9) _cell_length_c 36.371(12) _cell_angle_alpha 83.334(5) _cell_angle_beta 81.724(5) _cell_angle_gamma 62.437(4) _cell_volume 21636(12) _cell_formula_units_Z 2 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 8894 _cell_measurement_theta_min 2.17 _cell_measurement_theta_max 25.07 _exptl_crystal_description bar _exptl_crystal_colour colorless _exptl_crystal_size_max 0.80 _exptl_crystal_size_mid 0.45 _exptl_crystal_size_min 0.45 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.148 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 7841 _exptl_absorpt_coefficient_mu 0.357 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7631 _exptl_absorpt_correction_T_max 0.8558 _exptl_absorpt_process_details 'SADABS - Bruker area detector absorption corrections' _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(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 72522 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.1885 _diffrn_reflns_limit_h_min -29 _diffrn_reflns_limit_h_max 30 _diffrn_reflns_limit_k_min -31 _diffrn_reflns_limit_k_max 31 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 43 _diffrn_reflns_theta_min 2.04 _diffrn_reflns_theta_max 25.18 _reflns_number_total 72522 _reflns_number_gt 29399 _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 'Bruker SHELXTL, v. 5.1' _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^)+(0.0500P)^2^+450.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 72522 _refine_ls_number_parameters 4052 _refine_ls_number_restraints 354 _refine_ls_R_factor_all 0.2910 _refine_ls_R_factor_gt 0.1646 _refine_ls_wR_factor_ref 0.4052 _refine_ls_wR_factor_gt 0.3434 _refine_ls_goodness_of_fit_ref 0.967 _refine_ls_restrained_S_all 0.976 _refine_ls_shift/su_max 0.264 _refine_ls_shift/su_mean 0.004 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 O11 O -0.2634(3) 0.7337(3) 0.2561(2) 0.042(2) Uani 1 1 d . . . C111 C -0.2740(5) 0.7755(5) 0.2277(3) 0.032(3) Uani 1 1 d U . . C112 C -0.2742(5) 0.8258(5) 0.2325(4) 0.046(3) Uani 1 1 d . . . C113 C -0.2826(5) 0.8638(5) 0.2017(5) 0.062(4) Uani 1 1 d . . . H113 H -0.2819 0.8984 0.2042 0.074 Uiso 1 1 calc R . . C114 C -0.2920(5) 0.8526(6) 0.1674(4) 0.060(4) Uani 1 1 d . A . C115 C -0.2939(5) 0.8032(6) 0.1643(4) 0.049(3) Uani 1 1 d . . . H115 H -0.3014 0.7955 0.1412 0.058 Uiso 1 1 calc R . . C116 C -0.2853(5) 0.7645(5) 0.1938(3) 0.040(3) Uani 1 1 d . . . S11 S -0.2961(2) 0.89772(19) 0.12776(13) 0.0899(15) Uani 1 1 d DU . . O111 O -0.3384(6) 0.9031(8) 0.1031(5) 0.093(3) Uiso 0.50 1 d PD A 1 O112 O -0.2355(5) 0.8746(8) 0.1096(5) 0.093(3) Uiso 0.50 1 d PD A 1 O113 O -0.3124(7) 0.9505(6) 0.1439(5) 0.093(3) Uiso 0.50 1 d PD A 1 O114 O -0.3450(6) 0.9532(5) 0.1337(6) 0.093(3) Uiso 0.50 1 d PD A 2 O115 O -0.3078(7) 0.8703(8) 0.0997(5) 0.093(3) Uiso 0.50 1 d PD A 2 O116 O -0.2394(5) 0.8988(8) 0.1181(6) 0.093(3) Uiso 0.50 1 d PD A 2 C11 C -0.2637(5) 0.8399(6) 0.2684(4) 0.062(4) Uani 1 1 d . . . H111 H -0.2843 0.8260 0.2892 0.074 Uiso 1 1 calc R . . H112 H -0.2817 0.8814 0.2692 0.074 Uiso 1 1 calc R . . O12 O -0.2048(4) 0.7376(4) 0.3097(3) 0.067(3) Uani 1 1 d . . . C121 C -0.1706(6) 0.7638(6) 0.2953(4) 0.051(3) Uani 1 1 d . . . C122 C -0.1097(6) 0.7392(6) 0.3010(4) 0.055(4) Uani 1 1 d . . . C123 C -0.0776(7) 0.7664(7) 0.2838(4) 0.068(4) Uani 1 1 d . . . H123 H -0.0365 0.7514 0.2872 0.082 Uiso 1 1 calc R . . C124 C -0.1039(7) 0.8150(7) 0.2616(5) 0.074(5) Uani 1 1 d . B . C125 C -0.1637(6) 0.8399(6) 0.2578(4) 0.062(4) Uani 1 1 d . . . H125 H -0.1816 0.8747 0.2437 0.074 Uiso 1 1 calc R . . C126 C -0.1977(6) 0.8146(6) 0.2744(4) 0.058(4) Uani 1 1 d . . . S12 S -0.0598(2) 0.8473(3) 0.23881(17) 0.1126(18) Uani 1 1 d DU . . O121 O -0.0161(9) 0.8347(9) 0.2642(6) 0.133(10) Uiso 0.50 1 d PD B 1 O122 O -0.0973(7) 0.9070(5) 0.2335(5) 0.071(6) Uiso 0.50 1 d PD B 1 O123 O -0.0335(10) 0.8206(8) 0.2043(4) 0.120(9) Uiso 0.50 1 d PD B 1 O124 O -0.0612(12) 0.8820(11) 0.2666(7) 0.175(14) Uiso 0.50 1 d PD B 2 O125 O -0.0893(14) 0.8796(12) 0.2070(6) 0.26(2) Uiso 0.50 1 d PD B 2 O126 O -0.0008(7) 0.8035(8) 0.2289(7) 0.126(10) Uiso 0.50 1 d PD B 2 C12 C -0.0801(6) 0.6854(6) 0.3240(4) 0.063(4) Uani 1 1 d . . . H121 H -0.0438 0.6593 0.3090 0.075 Uiso 1 1 calc R . . H122 H -0.1076 0.6679 0.3287 0.075 Uiso 1 1 calc R . . O13 O -0.0208(4) 0.5915(3) 0.3657(2) 0.050(2) Uani 1 1 d . . . C131 C -0.0308(5) 0.6391(5) 0.3811(3) 0.041(3) Uani 1 1 d . . . C132 C -0.0129(5) 0.6385(5) 0.4161(3) 0.041(3) Uani 1 1 d . . . C133 C -0.0250(5) 0.6888(5) 0.4298(4) 0.045(3) Uani 1 1 d . . . H133 H -0.0125 0.6892 0.4531 0.054 Uiso 1 1 calc R . . C134 C -0.0559(6) 0.7395(6) 0.4094(4) 0.052(3) Uani 1 1 d . . . C135 C -0.0742(5) 0.7392(5) 0.3760(4) 0.051(3) Uani 1 1 d . . . H135 H -0.0956 0.7741 0.3627 0.061 Uiso 1 1 calc R . . C136 C -0.0623(6) 0.6894(5) 0.3610(4) 0.049(3) Uani 1 1 d . . . S13 S -0.06994(19) 0.80315(16) 0.42750(11) 0.0704(11) Uani 1 1 d DU . . O131 O -0.0482(4) 0.7904(5) 0.4629(3) 0.100(4) Uiso 1 1 d D . . O132 O -0.1326(4) 0.8370(5) 0.4296(3) 0.123(5) Uiso 1 1 d D . . O133 O -0.0389(4) 0.8267(5) 0.4016(3) 0.115(4) Uiso 1 1 d D . . C13 C 0.0180(5) 0.5834(5) 0.4384(3) 0.043(3) Uani 1 1 d . . . H131 H 0.0006 0.5584 0.4344 0.051 Uiso 1 1 calc R . . H132 H 0.0099 0.5909 0.4651 0.051 Uiso 1 1 calc R . . O14 O 0.0719(3) 0.4995(3) 0.3862(2) 0.044(2) Uani 1 1 d . . . C141 C 0.1111(5) 0.5095(5) 0.4029(3) 0.037(3) Uani 1 1 d . . . C142 C 0.1726(5) 0.4791(5) 0.3958(3) 0.036(3) Uani 1 1 d . . . C143 C 0.2081(5) 0.4951(5) 0.4126(3) 0.041(3) Uani 1 1 d . . . H143 H 0.2502 0.4758 0.4070 0.049 Uiso 1 1 calc R . . C144 C 0.1850(5) 0.5371(6) 0.4368(3) 0.044(3) Uani 1 1 d . . . C145 C 0.1228(6) 0.5662(5) 0.4446(3) 0.043(3) Uani 1 1 d . . . H145 H 0.1061 0.5956 0.4615 0.051 Uiso 1 1 calc R . . C146 C 0.0853(5) 0.5528(5) 0.4284(3) 0.039(3) Uani 1 1 d . . . S14 S 0.22932(16) 0.55989(16) 0.45602(9) 0.0596(10) Uani 1 1 d DU . . O141 O 0.2862(4) 0.5106(4) 0.4592(2) 0.091(3) Uiso 1 1 d D . . O142 O 0.1981(4) 0.5807(3) 0.4917(2) 0.071(3) Uiso 1 1 d D . . O143 O 0.2345(4) 0.6037(3) 0.4306(3) 0.094(4) Uiso 1 1 d D . . C14 C 0.2020(5) 0.4307(5) 0.3697(3) 0.039(3) Uani 1 1 d . . . H141 H 0.1925 0.4467 0.3442 0.047 Uiso 1 1 calc R . . H142 H 0.2459 0.4147 0.3698 0.047 Uiso 1 1 calc R . . O15 O 0.1087(3) 0.4275(3) 0.3384(2) 0.043(2) Uani 1 1 d . . . C151 C 0.1393(5) 0.3833(5) 0.3603(3) 0.037(3) Uani 1 1 d . . . C152 C 0.1259(5) 0.3374(5) 0.3666(3) 0.040(3) Uani 1 1 d . . . C153 C 0.1557(5) 0.2939(5) 0.3915(3) 0.047(3) Uani 1 1 d . . . H153 H 0.1452 0.2639 0.3966 0.056 Uiso 1 1 calc R . . C154 C 0.2012(5) 0.2932(5) 0.4094(3) 0.044(3) Uani 1 1 d . . . C155 C 0.2151(5) 0.3378(5) 0.4025(3) 0.043(3) Uani 1 1 d . . . H155 H 0.2453 0.3379 0.4151 0.052 Uiso 1 1 calc R . . C156 C 0.1857(5) 0.3826(5) 0.3776(3) 0.040(3) Uani 1 1 d . . . S15 S 0.23868(16) 0.23585(15) 0.43997(10) 0.0605(10) Uani 1 1 d DU . . O151 O 0.2716(4) 0.2528(4) 0.4608(2) 0.080(3) Uiso 1 1 d D . . O152 O 0.2776(3) 0.1890(3) 0.4172(2) 0.071(3) Uiso 1 1 d D . . O153 O 0.1928(4) 0.2260(4) 0.4632(2) 0.081(3) Uiso 1 1 d D . . C15 C 0.0750(5) 0.3382(5) 0.3484(3) 0.045(3) Uani 1 1 d . . . H151 H 0.0426 0.3773 0.3474 0.054 Uiso 1 1 calc R . . H152 H 0.0589 0.3149 0.3645 0.054 Uiso 1 1 calc R . . O16 O 0.0894(3) 0.4036(3) 0.2805(2) 0.0399(19) Uani 1 1 d . . . C161 C 0.0967(5) 0.3507(5) 0.2786(3) 0.033(3) Uani 1 1 d . . . C162 C 0.1090(5) 0.3309(5) 0.2420(3) 0.036(3) Uani 1 1 d . . . C163 C 0.1169(5) 0.2767(5) 0.2386(4) 0.039(3) Uani 1 1 d . . . H163 H 0.1263 0.2625 0.2145 0.046 Uiso 1 1 calc R . . C164 C 0.1118(5) 0.2435(5) 0.2684(4) 0.042(3) Uani 1 1 d . . . C165 C 0.0987(5) 0.2644(5) 0.3036(3) 0.042(3) Uani 1 1 d . . . H165 H 0.0946 0.2414 0.3247 0.051 Uiso 1 1 calc R . . C166 C 0.0916(5) 0.3167(5) 0.3089(3) 0.039(3) Uani 1 1 d . . . S16 S 0.11963(15) 0.17640(14) 0.26210(10) 0.0546(9) Uani 1 1 d DU . . O161 O 0.1369(4) 0.1443(4) 0.2965(2) 0.096(4) Uiso 1 1 d D . . O162 O 0.1646(3) 0.1540(4) 0.2315(2) 0.076(3) Uiso 1 1 d D . . O163 O 0.0619(4) 0.1853(5) 0.2544(2) 0.088(3) Uiso 1 1 d D . . C16 C 0.1113(4) 0.3682(5) 0.2076(3) 0.035(3) Uani 1 1 d . . . H161 H 0.1250 0.3950 0.2140 0.042 Uiso 1 1 calc R . . H162 H 0.1410 0.3444 0.1882 0.042 Uiso 1 1 calc R . . O17 O 0.0245(3) 0.4784(3) 0.2305(2) 0.041(2) Uani 1 1 d . . . C171 C 0.0113(5) 0.4548(4) 0.2033(3) 0.033(3) Uani 1 1 d . . . C172 C -0.0404(5) 0.4859(4) 0.1878(3) 0.033(3) Uani 1 1 d . . . C173 C -0.0559(5) 0.4618(5) 0.1616(3) 0.041(3) Uani 1 1 d . . . H173 H -0.0929 0.4823 0.1512 0.049 Uiso 1 1 calc R . . C174 C -0.0169(5) 0.4080(5) 0.1510(3) 0.040(3) Uani 1 1 d . . . C175 C 0.0366(5) 0.3788(5) 0.1663(3) 0.039(3) Uani 1 1 d . . . H175 H 0.0634 0.3420 0.1584 0.047 Uiso 1 1 calc R . . C176 C 0.0525(5) 0.4007(5) 0.1923(3) 0.034(3) Uani 1 1 d . . . S17 S -0.03525(16) 0.37724(14) 0.11779(10) 0.0564(9) Uani 1 1 d DU . . O171 O -0.0925(3) 0.4178(4) 0.1071(3) 0.092(4) Uiso 1 1 d D . . O172 O -0.0357(4) 0.3265(3) 0.1352(3) 0.074(3) Uiso 1 1 d D . . O173 O 0.0111(4) 0.3655(4) 0.0873(3) 0.096(4) Uiso 1 1 d D . . C17 C -0.0823(5) 0.5437(5) 0.2013(3) 0.045(3) Uani 1 1 d . . . H171 H -0.0576 0.5605 0.2078 0.054 Uiso 1 1 calc R . . H172 H -0.1053 0.5387 0.2246 0.054 Uiso 1 1 calc R . . O18 O -0.1908(3) 0.6271(3) 0.2301(2) 0.041(2) Uani 1 1 d . . . C181 C -0.1812(5) 0.6277(4) 0.1921(3) 0.032(3) Uani 1 1 d . . . C182 C -0.2248(5) 0.6672(4) 0.1704(3) 0.035(3) Uani 1 1 d . . . C183 C -0.2109(6) 0.6686(5) 0.1321(3) 0.050(3) Uani 1 1 d . . . H183 H -0.2396 0.6958 0.1168 0.061 Uiso 1 1 calc R . . C184 C -0.1565(6) 0.6312(5) 0.1160(3) 0.046(3) Uani 1 1 d . C . C185 C -0.1157(5) 0.5903(5) 0.1380(3) 0.046(3) Uani 1 1 d . . . H185 H -0.0786 0.5638 0.1265 0.055 Uiso 1 1 calc R . . C186 C -0.1269(5) 0.5866(4) 0.1759(3) 0.036(3) Uani 1 1 d . . . S18 S -0.1383(2) 0.63627(19) 0.06790(12) 0.0859(14) Uani 1 1 d DU . . O181 O -0.1782(6) 0.6887(5) 0.0525(4) 0.050(4) Uiso 0.50 1 d PD C 1 O182 O -0.1374(10) 0.5903(6) 0.0521(7) 0.143(11) Uiso 0.50 1 d PD C 1 O183 O -0.0802(6) 0.6315(8) 0.0670(8) 0.150(12) Uiso 0.50 1 d PD C 1 O184 O -0.1441(7) 0.6909(4) 0.0579(5) 0.061(5) Uiso 0.50 1 d PD C 2 O185 O -0.1847(7) 0.6287(7) 0.0560(6) 0.106(8) Uiso 0.50 1 d PD C 2 O186 O -0.0814(5) 0.5936(6) 0.0562(6) 0.100(8) Uiso 0.50 1 d PD C 2 C18 C -0.2851(5) 0.7096(5) 0.1874(4) 0.044(3) Uani 1 1 d . . . H181 H -0.3158 0.7172 0.1707 0.053 Uiso 1 1 calc R . . H182 H -0.2957 0.6933 0.2115 0.053 Uiso 1 1 calc R . . O21 O 0.5104(4) 0.7387(3) 0.2259(2) 0.046(2) Uani 1 1 d . . . C211 C 0.4767(5) 0.7835(5) 0.2488(3) 0.038(3) Uani 1 1 d . . . C212 C 0.4896(6) 0.7746(5) 0.2855(3) 0.041(3) Uani 1 1 d . . . C213 C 0.4562(6) 0.8178(6) 0.3093(4) 0.052(4) Uani 1 1 d . . . H213 H 0.4656 0.8130 0.3342 0.063 Uiso 1 1 calc R . . C214 C 0.4101(6) 0.8670(5) 0.2980(4) 0.048(3) Uani 1 1 d . . . C215 C 0.3975(6) 0.8751(5) 0.2613(3) 0.043(3) Uani 1 1 d . . . H215 H 0.3661 0.9096 0.2531 0.052 Uiso 1 1 calc R . . C216 C 0.4310(5) 0.8325(5) 0.2364(3) 0.039(3) Uani 1 1 d . . . S21 S 0.3643(2) 0.91842(17) 0.32948(12) 0.0795(13) Uani 1 1 d DU . . O211 O 0.4007(5) 0.9203(5) 0.3547(3) 0.114(4) Uiso 1 1 d D . . O212 O 0.3365(5) 0.9700(4) 0.3086(3) 0.098(4) Uiso 1 1 d D . . O213 O 0.3233(5) 0.8990(6) 0.3469(3) 0.142(5) Uiso 1 1 d D . . C21 C 0.5394(6) 0.7202(5) 0.2992(4) 0.046(3) Uani 1 1 d . . . H211 H 0.5579 0.7283 0.3184 0.056 Uiso 1 1 calc R . . H212 H 0.5704 0.7039 0.2782 0.056 Uiso 1 1 calc R . . O22 O 0.5377(4) 0.6345(3) 0.2571(2) 0.047(2) Uani 1 1 d . . . C221 C 0.5190(5) 0.6366(5) 0.2946(3) 0.038(3) Uani 1 1 d . . . C222 C 0.5007(5) 0.5969(5) 0.3103(3) 0.040(3) Uani 1 1 d . . . C223 C 0.4806(6) 0.5995(5) 0.3479(3) 0.052(4) Uani 1 1 d . . . H223 H 0.4670 0.5732 0.3594 0.062 Uiso 1 1 calc R . . C224 C 0.4799(8) 0.6385(6) 0.3685(4) 0.064(4) Uani 1 1 d . D . C225 C 0.4993(7) 0.6765(6) 0.3531(3) 0.062(4) Uani 1 1 d . . . H225 H 0.5000 0.7027 0.3682 0.074 Uiso 1 1 calc R . . C226 C 0.5180(6) 0.6772(5) 0.3155(3) 0.045(3) Uani 1 1 d . . . S22 S 0.4553(3) 0.6387(2) 0.41622(14) 0.1145(18) Uani 1 1 d DU . . O221 O 0.4576(9) 0.6795(6) 0.4357(5) 0.105(3) Uiso 0.50 1 d PD D 1 O222 O 0.3962(6) 0.6557(8) 0.4089(6) 0.105(3) Uiso 0.50 1 d PD D 1 O223 O 0.4773(9) 0.5863(6) 0.4360(5) 0.105(3) Uiso 0.50 1 d PD D 1 O224 O 0.4299(8) 0.6021(7) 0.4260(6) 0.105(3) Uiso 0.50 1 d PD D 2 O225 O 0.5092(7) 0.6194(8) 0.4318(6) 0.105(3) Uiso 0.50 1 d PD D 2 O226 O 0.4158(7) 0.6937(5) 0.4255(6) 0.105(3) Uiso 0.50 1 d PD D 2 C22 C 0.5000(6) 0.5544(5) 0.2863(3) 0.043(3) Uani 1 1 d . . . H221 H 0.4592 0.5693 0.2788 0.052 Uiso 1 1 calc R . . H222 H 0.5274 0.5516 0.2634 0.052 Uiso 1 1 calc R . . O23 O 0.4600(3) 0.4827(3) 0.2647(2) 0.040(2) Uani 1 1 d . . . C231 C 0.4979(5) 0.4610(5) 0.2921(3) 0.033(3) Uani 1 1 d . . . C232 C 0.5137(5) 0.4071(5) 0.3066(3) 0.037(3) Uani 1 1 d . . . C233 C 0.5548(6) 0.3858(5) 0.3331(3) 0.053(4) Uani 1 1 d . . . H233 H 0.5675 0.3482 0.3431 0.063 Uiso 1 1 calc R . . C234 C 0.5771(6) 0.4181(5) 0.3446(3) 0.051(3) Uani 1 1 d . . . C235 C 0.5585(5) 0.4732(5) 0.3305(3) 0.043(3) Uani 1 1 d . . . H235 H 0.5738 0.4957 0.3389 0.052 Uiso 1 1 calc R . . C236 C 0.5177(5) 0.4958(5) 0.3040(3) 0.033(3) Uani 1 1 d . . . S23 S 0.6338(2) 0.39124(18) 0.37515(12) 0.0773(12) Uani 1 1 d DU . . O231 O 0.6444(6) 0.3355(4) 0.3885(3) 0.128(5) Uiso 1 1 d D . . O232 O 0.6862(5) 0.3917(4) 0.3537(3) 0.129(5) Uiso 1 1 d D . . O233 O 0.6121(5) 0.4300(4) 0.4042(3) 0.094(4) Uiso 1 1 d D . . C23 C 0.4910(5) 0.3683(5) 0.2944(3) 0.039(3) Uani 1 1 d . . . H231 H 0.4893 0.3423 0.3157 0.047 Uiso 1 1 calc R . . H232 H 0.4499 0.3914 0.2874 0.047 Uiso 1 1 calc R . . O24 O 0.4720(3) 0.4068(3) 0.2201(2) 0.042(2) Uani 1 1 d . . . C241 C 0.5196(5) 0.3554(5) 0.2250(3) 0.033(3) Uani 1 1 d . . . C242 C 0.5574(5) 0.3253(5) 0.1952(3) 0.038(3) Uani 1 1 d . . . C243 C 0.6063(6) 0.2738(6) 0.2033(4) 0.052(4) Uani 1 1 d . . . H243 H 0.6332 0.2528 0.1834 0.063 Uiso 1 1 calc R . . C244 C 0.6164(6) 0.2527(6) 0.2393(4) 0.051(3) Uani 1 1 d . . . C245 C 0.5791(5) 0.2828(5) 0.2675(4) 0.046(3) Uani 1 1 d . . . H245 H 0.5867 0.2681 0.2923 0.056 Uiso 1 1 calc R . . C246 C 0.5302(5) 0.3342(5) 0.2620(3) 0.035(3) Uani 1 1 d . . . S24 S 0.6791(2) 0.1890(2) 0.24861(14) 0.0944(15) Uani 1 1 d DU . . O241 O 0.6885(8) 0.1547(7) 0.2194(4) 0.195(8) Uiso 1 1 d D . . O242 O 0.7264(7) 0.2023(8) 0.2485(3) 0.180(7) Uiso 1 1 d D . . O243 O 0.6671(6) 0.1647(5) 0.2832(3) 0.110(4) Uiso 1 1 d D . . C24 C 0.5491(5) 0.3474(5) 0.1553(3) 0.041(3) Uani 1 1 d . . . H241 H 0.5866 0.3251 0.1397 0.049 Uiso 1 1 calc R . . H242 H 0.5430 0.3868 0.1533 0.049 Uiso 1 1 calc R . . O25 O 0.4297(4) 0.4368(3) 0.1607(2) 0.043(2) Uani 1 1 d . . . C251 C 0.4407(5) 0.3910(5) 0.1425(3) 0.037(3) Uani 1 1 d . . . C252 C 0.3947(5) 0.3902(5) 0.1263(3) 0.038(3) Uani 1 1 d U . . C253 C 0.4062(6) 0.3457(5) 0.1054(3) 0.042(3) Uani 1 1 d . . . H253 H 0.3751 0.3458 0.0936 0.050 Uiso 1 1 calc R . . C254 C 0.4619(7) 0.3018(5) 0.1018(3) 0.044(3) Uani 1 1 d . . . C255 C 0.5086(6) 0.3019(5) 0.1180(3) 0.043(3) Uani 1 1 d . . . H255 H 0.5478 0.2717 0.1145 0.051 Uiso 1 1 calc R . . C256 C 0.4975(6) 0.3460(5) 0.1391(3) 0.037(3) Uani 1 1 d . . . S25 S 0.47850(18) 0.24427(15) 0.07454(9) 0.0605(10) Uani 1 1 d DU . . O251 O 0.4221(4) 0.2520(5) 0.0652(3) 0.104(4) Uiso 1 1 d D . . O252 O 0.5175(3) 0.2470(4) 0.0426(2) 0.067(3) Uiso 1 1 d D . . O253 O 0.5067(4) 0.1948(4) 0.0984(3) 0.092(4) Uiso 1 1 d D . . C25 C 0.3317(5) 0.4388(5) 0.1315(3) 0.043(3) Uani 1 1 d . . . H251 H 0.3027 0.4231 0.1344 0.051 Uiso 1 1 calc R . . H252 H 0.3273 0.4567 0.1548 0.051 Uiso 1 1 calc R . . O26 O 0.3920(3) 0.5097(3) 0.1084(2) 0.041(2) Uani 1 1 d . . . C261 C 0.3469(5) 0.5151(5) 0.0896(3) 0.035(3) Uani 1 1 d . . . C262 C 0.3330(5) 0.5541(5) 0.0586(3) 0.041(3) Uani 1 1 d . . . C263 C 0.2852(6) 0.5626(5) 0.0410(3) 0.046(3) Uani 1 1 d . . . H263 H 0.2747 0.5894 0.0204 0.056 Uiso 1 1 calc R . . C264 C 0.2521(6) 0.5348(6) 0.0517(4) 0.053(4) Uani 1 1 d . E . C265 C 0.2674(6) 0.4958(5) 0.0806(4) 0.047(3) Uani 1 1 d . . . H265 H 0.2444 0.4759 0.0879 0.056 Uiso 1 1 calc R . . C266 C 0.3153(5) 0.4842(5) 0.0999(4) 0.043(3) Uani 1 1 d . . . S26 S 0.18671(17) 0.55151(19) 0.03075(12) 0.0775(13) Uani 1 1 d DU . . O261 O 0.1836(7) 0.5768(6) -0.0056(3) 0.072(6) Uiso 0.50 1 d PD E 1 O262 O 0.1938(9) 0.4953(5) 0.0312(5) 0.112(9) Uiso 0.50 1 d PD E 1 O263 O 0.1370(5) 0.5841(5) 0.0558(3) 0.033(4) Uiso 0.50 1 d PD E 1 O264 O 0.1789(9) 0.6057(5) 0.0153(5) 0.114(9) Uiso 0.50 1 d PD E 2 O266 O 0.1402(5) 0.5552(6) 0.0583(3) 0.042(4) Uiso 0.50 1 d PD E 2 O265 O 0.1976(8) 0.5146(7) 0.0027(4) 0.086(7) Uiso 0.50 1 d PD E 2 C26 C 0.3701(6) 0.5865(6) 0.0461(3) 0.052(3) Uani 1 1 d . . . H261 H 0.4120 0.5616 0.0511 0.062 Uiso 1 1 calc R . . H262 H 0.3697 0.5948 0.0189 0.062 Uiso 1 1 calc R . . O27 O 0.4100(4) 0.5962(4) 0.1148(3) 0.057(3) Uani 1 1 d . . . C271 C 0.3691(5) 0.6434(5) 0.0976(4) 0.046(3) Uani 1 1 d . . . C272 C 0.3510(6) 0.6938(6) 0.1138(4) 0.053(4) Uani 1 1 d . . . C273 C 0.3112(5) 0.7431(5) 0.0964(4) 0.049(3) Uani 1 1 d . . . H273 H 0.2978 0.7781 0.1073 0.058 Uiso 1 1 calc R . . C274 C 0.2908(5) 0.7420(5) 0.0634(3) 0.041(3) Uani 1 1 d . . . C275 C 0.3088(6) 0.6916(6) 0.0487(3) 0.049(3) Uani 1 1 d . . . H275 H 0.2932 0.6911 0.0266 0.059 Uiso 1 1 calc R . . C276 C 0.3490(5) 0.6410(5) 0.0645(3) 0.042(3) Uani 1 1 d . . . S27 S 0.24357(15) 0.80555(14) 0.04148(9) 0.0513(9) Uani 1 1 d DU . . O271 O 0.2193(4) 0.7913(4) 0.0132(2) 0.083(3) Uiso 1 1 d D . . O272 O 0.1978(4) 0.8382(4) 0.0696(3) 0.091(3) Uiso 1 1 d D . . O273 O 0.2800(3) 0.8327(3) 0.0258(2) 0.053(2) Uiso 1 1 d D . . C27 C 0.3779(8) 0.6900(6) 0.1496(5) 0.092(6) Uani 1 1 d . . . H271 H 0.3701 0.6628 0.1675 0.110 Uiso 1 1 calc R . . H272 H 0.4218 0.6745 0.1439 0.110 Uiso 1 1 calc R . . O28 O 0.4482(5) 0.7440(4) 0.1508(3) 0.068(3) Uani 1 1 d . . . C281 C 0.3945(7) 0.7681(6) 0.1701(4) 0.054(4) Uani 1 1 d . . . C282 C 0.3746(6) 0.8160(5) 0.1910(3) 0.042(3) Uani 1 1 d . . . C283 C 0.3165(7) 0.8387(6) 0.2089(4) 0.056(4) Uani 1 1 d . . . H283 H 0.3027 0.8709 0.2231 0.067 Uiso 1 1 calc R . . C284 C 0.2791(7) 0.8156(7) 0.2064(4) 0.065(4) Uani 1 1 d . F . C285 C 0.2985(8) 0.7689(7) 0.1866(5) 0.076(5) Uani 1 1 d . . . H285 H 0.2724 0.7529 0.1854 0.091 Uiso 1 1 calc R . . C286 C 0.3551(9) 0.7448(6) 0.1684(5) 0.074(5) Uani 1 1 d . . . S28 S 0.2062(2) 0.8459(2) 0.22946(14) 0.0856(14) Uani 1 1 d DU . . O281 O 0.1844(8) 0.9053(5) 0.2318(5) 0.071(6) Uiso 0.50 1 d PD F 1 O282 O 0.1751(9) 0.8331(8) 0.2046(5) 0.110(8) Uiso 0.50 1 d PD F 1 O283 O 0.2071(9) 0.8168(7) 0.2653(3) 0.089(7) Uiso 0.50 1 d PD F 1 O284 O 0.1682(9) 0.8910(7) 0.2053(5) 0.109(8) Uiso 0.50 1 d PD F 2 O285 O 0.1854(10) 0.8040(8) 0.2392(6) 0.117(9) Uiso 0.50 1 d PD F 2 O286 O 0.2126(11) 0.8677(9) 0.2623(4) 0.130(10) Uiso 0.50 1 d PD F 2 C28 C 0.4141(5) 0.8417(5) 0.1970(3) 0.040(3) Uani 1 1 d . . . H281 H 0.3933 0.8828 0.1907 0.048 Uiso 1 1 calc R . . H282 H 0.4511 0.8255 0.1798 0.048 Uiso 1 1 calc R . . P01 P 0.06290(13) 0.62897(14) 0.17448(9) 0.0381(8) Uani 1 1 d . . . C11A C 0.0770(4) 0.6145(5) 0.2222(3) 0.037(3) Uani 1 1 d . . . C12A C 0.0704(5) 0.5700(5) 0.2424(4) 0.045(3) Uani 1 1 d . . . H12A H 0.0608 0.5460 0.2304 0.055 Uiso 1 1 calc R . . C13A C 0.0776(5) 0.5609(5) 0.2799(4) 0.049(3) Uani 1 1 d . . . H13A H 0.0724 0.5308 0.2936 0.059 Uiso 1 1 calc R . . C14A C 0.0926(6) 0.5951(6) 0.2977(4) 0.054(4) Uani 1 1 d . . . H14A H 0.0980 0.5881 0.3234 0.065 Uiso 1 1 calc R . . C15A C 0.0993(6) 0.6381(6) 0.2782(4) 0.056(4) Uani 1 1 d . . . H15A H 0.1091 0.6619 0.2903 0.067 Uiso 1 1 calc R . . C16A C 0.0920(5) 0.6477(5) 0.2401(4) 0.047(3) Uani 1 1 d . . . H16A H 0.0975 0.6777 0.2265 0.057 Uiso 1 1 calc R . . C21A C 0.0835(5) 0.5637(5) 0.1545(4) 0.047(3) Uani 1 1 d . . . C22A C 0.0463(6) 0.5586(7) 0.1324(4) 0.061(4) Uani 1 1 d . . . H22A H 0.0089 0.5898 0.1281 0.073 Uiso 1 1 calc R . . C23A C 0.0634(8) 0.5087(7) 0.1166(4) 0.068(4) Uani 1 1 d . . . H23A H 0.0387 0.5060 0.1004 0.081 Uiso 1 1 calc R . . C24A C 0.1152(9) 0.4634(7) 0.1240(4) 0.069(5) Uani 1 1 d . . . H24A H 0.1257 0.4284 0.1139 0.083 Uiso 1 1 calc R . . C25A C 0.1522(7) 0.4672(6) 0.1454(5) 0.068(4) Uani 1 1 d . . . H25A H 0.1893 0.4353 0.1494 0.081 Uiso 1 1 calc R . . C26A C 0.1369(6) 0.5167(5) 0.1615(4) 0.052(3) Uani 1 1 d . . . H26A H 0.1625 0.5187 0.1773 0.063 Uiso 1 1 calc R . . C31A C -0.0158(5) 0.6749(5) 0.1721(3) 0.039(3) Uani 1 1 d . . . C32A C -0.0564(5) 0.6811(5) 0.2029(4) 0.045(3) Uani 1 1 d . . . H32A H -0.0433 0.6616 0.2259 0.054 Uiso 1 1 calc R . . C33A C -0.1155(6) 0.7154(6) 0.2000(4) 0.057(4) Uani 1 1 d . . . H33A H -0.1440 0.7195 0.2210 0.069 Uiso 1 1 calc R . . C34A C -0.1341(6) 0.7440(6) 0.1668(5) 0.072(5) Uani 1 1 d . . . H34A H -0.1755 0.7676 0.1649 0.087 Uiso 1 1 calc R . . C35A C -0.0940(6) 0.7388(7) 0.1366(4) 0.068(4) Uani 1 1 d . . . H35A H -0.1073 0.7589 0.1138 0.081 Uiso 1 1 calc R . . C36A C -0.0343(6) 0.7046(7) 0.1392(4) 0.065(4) Uani 1 1 d . . . H36A H -0.0060 0.7015 0.1183 0.078 Uiso 1 1 calc R . . C41A C 0.1023(5) 0.6643(5) 0.1499(3) 0.039(3) Uani 1 1 d . . . C42A C 0.0833(6) 0.7209(6) 0.1561(4) 0.049(3) Uani 1 1 d . . . H42A H 0.0493 0.7398 0.1732 0.059 Uiso 1 1 calc R . . C43A C 0.1137(6) 0.7500(6) 0.1375(4) 0.055(4) Uani 1 1 d . . . H43A H 0.1007 0.7886 0.1416 0.066 Uiso 1 1 calc R . . C44A C 0.1638(6) 0.7212(7) 0.1126(4) 0.057(4) Uani 1 1 d . . . H44A H 0.1854 0.7403 0.1000 0.069 Uiso 1 1 calc R . . C45A C 0.1823(5) 0.6663(6) 0.1061(3) 0.047(3) Uani 1 1 d . . . H45A H 0.2164 0.6477 0.0890 0.056 Uiso 1 1 calc R . . C46A C 0.1519(5) 0.6369(5) 0.1243(3) 0.043(3) Uani 1 1 d . . . H46A H 0.1648 0.5987 0.1194 0.052 Uiso 1 1 calc R . . P02 P 0.29307(14) 0.14835(13) 0.12959(9) 0.0400(8) Uani 1 1 d . . . C11B C 0.2871(5) 0.2099(5) 0.1493(3) 0.040(3) Uani 1 1 d . . . C12B C 0.2671(6) 0.2183(5) 0.1861(4) 0.053(4) Uani 1 1 d . . . H12B H 0.2577 0.1913 0.2009 0.064 Uiso 1 1 calc R . . C13B C 0.2604(5) 0.2651(5) 0.2020(4) 0.047(3) Uani 1 1 d . . . H13B H 0.2462 0.2703 0.2276 0.057 Uiso 1 1 calc R . . C14B C 0.2738(6) 0.3035(6) 0.1816(4) 0.057(4) Uani 1 1 d . . . H14B H 0.2701 0.3355 0.1928 0.068 Uiso 1 1 calc R . . C15B C 0.2931(8) 0.2960(7) 0.1440(5) 0.087(6) Uani 1 1 d . . . H15B H 0.3016 0.3234 0.1290 0.104 Uiso 1 1 calc R . . C16B C 0.2997(8) 0.2495(6) 0.1288(4) 0.071(5) Uani 1 1 d . . . H16B H 0.3135 0.2444 0.1031 0.086 Uiso 1 1 calc R . . C21B C 0.3342(5) 0.0868(5) 0.1592(3) 0.039(3) Uani 1 1 d . . . C22B C 0.3060(6) 0.0787(5) 0.1938(3) 0.042(3) Uani 1 1 d . . . H22B H 0.2654 0.1038 0.2010 0.051 Uiso 1 1 calc R . . C23B C 0.3383(7) 0.0339(5) 0.2169(4) 0.055(4) Uani 1 1 d . . . H23B H 0.3199 0.0278 0.2405 0.066 Uiso 1 1 calc R . . C24B C 0.3969(6) -0.0024(5) 0.2065(4) 0.050(3) Uani 1 1 d . . . H24B H 0.4187 -0.0331 0.2230 0.060 Uiso 1 1 calc R . . C25B C 0.4240(6) 0.0051(5) 0.1726(4) 0.049(3) Uani 1 1 d . . . H25B H 0.4644 -0.0204 0.1654 0.059 Uiso 1 1 calc R . . C26B C 0.3922(5) 0.0501(5) 0.1486(4) 0.040(3) Uani 1 1 d . . . H26B H 0.4108 0.0555 0.1249 0.048 Uiso 1 1 calc R . . C31B C 0.2203(5) 0.1554(5) 0.1285(3) 0.042(3) Uani 1 1 d . . . C32B C 0.1714(6) 0.2081(6) 0.1265(4) 0.056(4) Uani 1 1 d . . . H32B H 0.1764 0.2410 0.1272 0.067 Uiso 1 1 calc R . . C33B C 0.1152(6) 0.2130(7) 0.1237(5) 0.077(5) Uani 1 1 d . . . H33B H 0.0818 0.2491 0.1215 0.093 Uiso 1 1 calc R . . C34B C 0.1084(7) 0.1650(7) 0.1241(5) 0.072(5) Uani 1 1 d . . . H34B H 0.0697 0.1683 0.1232 0.086 Uiso 1 1 calc R . . C35B C 0.1551(7) 0.1137(7) 0.1258(5) 0.079(5) Uani 1 1 d . . . H35B H 0.1496 0.0811 0.1250 0.094 Uiso 1 1 calc R . . C36B C 0.2113(6) 0.1082(6) 0.1288(4) 0.065(4) Uani 1 1 d . . . H36B H 0.2441 0.0716 0.1312 0.078 Uiso 1 1 calc R . . C41B C 0.3310(5) 0.1403(5) 0.0839(4) 0.041(3) Uani 1 1 d . . . C42B C 0.3828(6) 0.1467(5) 0.0754(4) 0.051(3) Uani 1 1 d . . . H42B H 0.3992 0.1549 0.0945 0.061 Uiso 1 1 calc R . . C43B C 0.4111(6) 0.1411(5) 0.0391(4) 0.055(4) Uani 1 1 d . . . H43B H 0.4457 0.1468 0.0334 0.066 Uiso 1 1 calc R . . C44B C 0.3889(6) 0.1273(5) 0.0120(4) 0.056(4) Uani 1 1 d . . . H44B H 0.4087 0.1225 -0.0125 0.068 Uiso 1 1 calc R . . C45B C 0.3387(8) 0.1204(7) 0.0200(4) 0.074(5) Uani 1 1 d . . . H45B H 0.3234 0.1110 0.0009 0.089 Uiso 1 1 calc R . . C46B C 0.3092(6) 0.1268(6) 0.0559(4) 0.059(4) Uani 1 1 d . . . H46B H 0.2740 0.1219 0.0611 0.071 Uiso 1 1 calc R . . P03 P 0.35581(14) 0.27878(13) 0.29307(9) 0.0385(8) Uani 1 1 d . . . C11C C 0.3116(6) 0.3487(5) 0.2743(3) 0.039(3) Uani 1 1 d . . . C12C C 0.2500(6) 0.3721(5) 0.2753(3) 0.043(3) Uani 1 1 d . . . H12C H 0.2299 0.3504 0.2852 0.051 Uiso 1 1 calc R . . C13C C 0.2181(6) 0.4263(5) 0.2619(4) 0.053(4) Uani 1 1 d . . . H13C H 0.1759 0.4420 0.2629 0.064 Uiso 1 1 calc R . . C14C C 0.2460(7) 0.4583(6) 0.2472(4) 0.056(4) Uani 1 1 d . . . H14C H 0.2233 0.4963 0.2385 0.067 Uiso 1 1 calc R . . C15C C 0.3076(7) 0.4349(6) 0.2451(3) 0.056(4) Uani 1 1 d . . . H15C H 0.3272 0.4569 0.2346 0.067 Uiso 1 1 calc R . . C16C C 0.3407(6) 0.3804(6) 0.2579(3) 0.051(3) Uani 1 1 d . . . H16C H 0.3831 0.3642 0.2557 0.061 Uiso 1 1 calc R . . C21C C 0.3190(5) 0.2355(5) 0.2940(3) 0.038(3) Uani 1 1 d . . . C22C C 0.3424(6) 0.1903(5) 0.2712(3) 0.044(3) Uani 1 1 d . . . H22C H 0.3773 0.1836 0.2547 0.052 Uiso 1 1 calc R . . C23C C 0.3171(6) 0.1556(5) 0.2718(4) 0.049(3) Uani 1 1 d . . . H23C H 0.3333 0.1255 0.2556 0.059 Uiso 1 1 calc R . . C24C C 0.2678(6) 0.1644(5) 0.2962(4) 0.054(4) Uani 1 1 d . . . H24C H 0.2498 0.1401 0.2969 0.065 Uiso 1 1 calc R . . C25C C 0.2439(6) 0.2077(5) 0.3197(4) 0.052(4) Uani 1 1 d . . . H25C H 0.2096 0.2129 0.3365 0.063 Uiso 1 1 calc R . . C26C C 0.2683(5) 0.2435(5) 0.3194(3) 0.046(3) Uani 1 1 d . . . H26C H 0.2518 0.2732 0.3360 0.056 Uiso 1 1 calc R . . C31C C 0.4238(6) 0.2485(5) 0.2640(3) 0.041(3) Uani 1 1 d . . . C32C C 0.4244(6) 0.2581(6) 0.2256(4) 0.056(4) Uani 1 1 d . . . H32C H 0.3884 0.2837 0.2153 0.067 Uiso 1 1 calc R . . C33C C 0.4757(8) 0.2314(7) 0.2021(5) 0.067(4) Uani 1 1 d . . . H33C H 0.4756 0.2383 0.1759 0.081 Uiso 1 1 calc R . . C34C C 0.5266(8) 0.1948(7) 0.2176(5) 0.077(5) Uani 1 1 d . . . H34C H 0.5621 0.1757 0.2016 0.093 Uiso 1 1 calc R . . C35C C 0.5288(6) 0.1843(6) 0.2555(5) 0.068(4) Uani 1 1 d . . . H35C H 0.5653 0.1593 0.2655 0.082 Uiso 1 1 calc R . . C36C C 0.4754(6) 0.2119(6) 0.2791(4) 0.060(4) Uani 1 1 d . . . H36C H 0.4753 0.2050 0.3053 0.072 Uiso 1 1 calc R . . C41C C 0.3698(5) 0.2810(5) 0.3390(3) 0.039(3) Uani 1 1 d . . . C42C C 0.3872(8) 0.3203(7) 0.3471(4) 0.079(5) Uani 1 1 d . . . H42C H 0.3884 0.3477 0.3283 0.095 Uiso 1 1 calc R . . C43C C 0.4029(10) 0.3203(8) 0.3816(5) 0.103(7) Uani 1 1 d . . . H43C H 0.4151 0.3472 0.3867 0.123 Uiso 1 1 calc R . . C44C C 0.4005(8) 0.2813(7) 0.4085(4) 0.079(5) Uani 1 1 d . . . H44C H 0.4109 0.2812 0.4326 0.095 Uiso 1 1 calc R . . C45C C 0.3836(6) 0.2429(6) 0.4013(4) 0.059(4) Uani 1 1 d . . . H45C H 0.3827 0.2157 0.4203 0.071 Uiso 1 1 calc R . . C46C C 0.3680(6) 0.2426(6) 0.3674(4) 0.057(4) Uani 1 1 d . . . H46C H 0.3556 0.2156 0.3630 0.068 Uiso 1 1 calc R . . P04 P 0.27507(15) 0.63706(15) 0.30165(9) 0.0433(8) Uani 1 1 d . . . C11D C 0.3078(6) 0.6830(6) 0.3019(4) 0.049(3) Uani 1 1 d . . . C12D C 0.3469(5) 0.6881(5) 0.2725(3) 0.044(3) Uani 1 1 d . . . H12D H 0.3567 0.6664 0.2515 0.053 Uiso 1 1 calc R . . C13D C 0.3713(6) 0.7233(6) 0.2734(4) 0.056(4) Uani 1 1 d . . . H13D H 0.3973 0.7266 0.2527 0.068 Uiso 1 1 calc R . . C14D C 0.3590(7) 0.7540(6) 0.3033(5) 0.066(4) Uani 1 1 d . . . H14D H 0.3765 0.7785 0.3037 0.079 Uiso 1 1 calc R . . C15D C 0.3209(7) 0.7496(7) 0.3333(5) 0.076(5) Uani 1 1 d . . . H15D H 0.3119 0.7713 0.3543 0.091 Uiso 1 1 calc R . . C16D C 0.2957(8) 0.7133(7) 0.3327(4) 0.080(5) Uani 1 1 d . . . H16D H 0.2703 0.7094 0.3536 0.096 Uiso 1 1 calc R . . C21D C 0.2782(5) 0.6220(5) 0.2540(3) 0.041(3) Uani 1 1 d . . . C22D C 0.2322(5) 0.6559(5) 0.2330(3) 0.045(3) Uani 1 1 d . . . H22D H 0.1974 0.6862 0.2438 0.054 Uiso 1 1 calc R . . C23D C 0.2368(6) 0.6455(6) 0.1956(4) 0.055(4) Uani 1 1 d . . . H23D H 0.2056 0.6694 0.1808 0.066 Uiso 1 1 calc R . . C24D C 0.2866(6) 0.6003(6) 0.1801(4) 0.057(4) Uani 1 1 d . . . H24D H 0.2895 0.5922 0.1550 0.068 Uiso 1 1 calc R . . C25D C 0.3319(6) 0.5676(6) 0.2020(4) 0.050(3) Uani 1 1 d . . . H25D H 0.3666 0.5369 0.1915 0.060 Uiso 1 1 calc R . . C26D C 0.3284(6) 0.5780(5) 0.2384(3) 0.045(3) Uani 1 1 d . . . H26D H 0.3605 0.5550 0.2528 0.055 Uiso 1 1 calc R . . C31D C 0.3138(5) 0.5727(5) 0.3270(3) 0.041(3) Uani 1 1 d . . . C32D C 0.3540(7) 0.5677(6) 0.3507(4) 0.063(4) Uani 1 1 d . . . H32D H 0.3607 0.5990 0.3536 0.075 Uiso 1 1 calc R . . C33D C 0.3843(7) 0.5173(7) 0.3701(4) 0.073(4) Uani 1 1 d . . . H33D H 0.4120 0.5140 0.3865 0.087 Uiso 1 1 calc R . . C34D C 0.3754(7) 0.4725(7) 0.3662(5) 0.073(5) Uani 1 1 d . . . H34D H 0.3968 0.4380 0.3799 0.087 Uiso 1 1 calc R . . C35D C 0.3351(7) 0.4759(6) 0.3425(4) 0.067(4) Uani 1 1 d . . . H35D H 0.3284 0.4445 0.3400 0.081 Uiso 1 1 calc R . . C36D C 0.3053(6) 0.5268(6) 0.3228(4) 0.052(3) Uani 1 1 d . . . H36D H 0.2784 0.5300 0.3060 0.063 Uiso 1 1 calc R . . C41D C 0.1999(6) 0.6717(6) 0.3229(3) 0.044(3) Uani 1 1 d . . . C42D C 0.1637(6) 0.7269(6) 0.3118(4) 0.053(4) Uani 1 1 d . . . H42D H 0.1786 0.7469 0.2935 0.064 Uiso 1 1 calc R . . C43D C 0.1050(7) 0.7525(7) 0.3279(4) 0.067(4) Uani 1 1 d . . . H43D H 0.0791 0.7900 0.3199 0.080 Uiso 1 1 calc R . . C44D C 0.0839(7) 0.7249(7) 0.3548(4) 0.068(4) Uani 1 1 d . . . H44D H 0.0438 0.7435 0.3658 0.081 Uiso 1 1 calc R . . C45D C 0.1197(6) 0.6709(7) 0.3662(4) 0.057(4) Uani 1 1 d . . . H45D H 0.1045 0.6519 0.3851 0.069 Uiso 1 1 calc R . . C46D C 0.1777(7) 0.6438(6) 0.3506(4) 0.057(4) Uani 1 1 d . . . H46D H 0.2027 0.6060 0.3586 0.068 Uiso 1 1 calc R . . P05 P 0.13216(15) 0.49487(15) 0.57971(9) 0.0437(8) Uani 1 1 d . . . C11E C 0.1398(5) 0.4404(5) 0.5516(3) 0.039(3) Uani 1 1 d . . . C12E C 0.1426(7) 0.4509(6) 0.5129(4) 0.068(4) Uani 1 1 d . . . H12E H 0.1404 0.4858 0.5021 0.081 Uiso 1 1 calc R . . C13E C 0.1487(7) 0.4099(6) 0.4907(4) 0.069(4) Uani 1 1 d . . . H13E H 0.1511 0.4165 0.4645 0.083 Uiso 1 1 calc R . . C14E C 0.1514(6) 0.3604(6) 0.5059(4) 0.057(4) Uani 1 1 d . . . H14E H 0.1562 0.3322 0.4902 0.069 Uiso 1 1 calc R . . C15E C 0.1472(6) 0.3504(6) 0.5435(4) 0.055(4) Uani 1 1 d . . . H15E H 0.1488 0.3156 0.5539 0.066 Uiso 1 1 calc R . . C16E C 0.1405(5) 0.3915(5) 0.5668(4) 0.046(3) Uani 1 1 d . . . H16E H 0.1365 0.3852 0.5930 0.055 Uiso 1 1 calc R . . C21E C 0.0728(5) 0.5588(5) 0.5652(3) 0.040(3) Uani 1 1 d . . . C22E C 0.0169(6) 0.5611(6) 0.5634(4) 0.051(3) Uani 1 1 d . . . H22E H 0.0119 0.5281 0.5702 0.061 Uiso 1 1 calc R . . C23E C -0.0301(7) 0.6086(6) 0.5523(4) 0.058(4) Uani 1 1 d . . . H23E H -0.0676 0.6091 0.5516 0.070 Uiso 1 1 calc R . . C24E C -0.0230(7) 0.6569(7) 0.5421(4) 0.066(4) Uani 1 1 d . . . H24E H -0.0561 0.6908 0.5348 0.080 Uiso 1 1 calc R . . C25E C 0.0306(7) 0.6559(6) 0.5424(4) 0.068(4) Uani 1 1 d . . . H25E H 0.0354 0.6888 0.5347 0.082 Uiso 1 1 calc R . . C26E C 0.0791(6) 0.6066(6) 0.5541(4) 0.058(4) Uani 1 1 d . . . H26E H 0.1167 0.6062 0.5543 0.070 Uiso 1 1 calc R . . C31E C 0.1163(6) 0.4763(5) 0.6271(3) 0.043(3) Uani 1 1 d . . . C32E C 0.1625(6) 0.4337(6) 0.6442(3) 0.050(3) Uani 1 1 d . . . H32E H 0.2017 0.4170 0.6316 0.060 Uiso 1 1 calc R . . C33E C 0.1509(7) 0.4148(6) 0.6810(4) 0.060(4) Uani 1 1 d . . . H33E H 0.1824 0.3848 0.6931 0.073 Uiso 1 1 calc R . . C34E C 0.0950(7) 0.4392(6) 0.6992(4) 0.058(4) Uani 1 1 d . . . H34E H 0.0872 0.4259 0.7237 0.070 Uiso 1 1 calc R . . C35E C 0.0505(7) 0.4824(6) 0.6823(4) 0.057(4) Uani 1 1 d . . . H35E H 0.0118 0.5001 0.6954 0.069 Uiso 1 1 calc R . . C36E C 0.0601(6) 0.5013(5) 0.6467(3) 0.044(3) Uani 1 1 d . . . H36E H 0.0281 0.5318 0.6353 0.053 Uiso 1 1 calc R . . C41E C 0.2009(6) 0.5000(6) 0.5751(4) 0.056(4) Uani 1 1 d . . . C42E C 0.2489(6) 0.4661(7) 0.5515(4) 0.071(5) Uani 1 1 d . . . H42E H 0.2448 0.4419 0.5363 0.086 Uiso 1 1 calc R . . C43E C 0.3031(8) 0.4673(9) 0.5499(5) 0.094(6) Uani 1 1 d . . . H43E H 0.3370 0.4426 0.5347 0.113 Uiso 1 1 calc R . . C44E C 0.3070(8) 0.5043(9) 0.5703(5) 0.087(6) Uani 1 1 d . . . H44E H 0.3440 0.5058 0.5686 0.104 Uiso 1 1 calc R . . C45E C 0.2602(8) 0.5393(8) 0.5932(5) 0.082(5) Uani 1 1 d . . . H45E H 0.2640 0.5655 0.6067 0.099 Uiso 1 1 calc R . . C46E C 0.2056(7) 0.5359(7) 0.5965(5) 0.073(5) Uani 1 1 d . . . H46E H 0.1728 0.5583 0.6134 0.087 Uiso 1 1 calc R . . P06 P -0.25558(14) 0.48698(14) 0.24485(9) 0.0419(8) Uani 1 1 d . . . C11F C -0.2911(5) 0.4422(5) 0.2464(3) 0.039(3) Uani 1 1 d . . . C12F C -0.2661(6) 0.3887(5) 0.2626(4) 0.051(3) Uani 1 1 d . . . H12F H -0.2298 0.3748 0.2736 0.062 Uiso 1 1 calc R . . C13F C -0.2941(6) 0.3548(6) 0.2627(4) 0.056(4) Uani 1 1 d . . . H13F H -0.2758 0.3172 0.2732 0.067 Uiso 1 1 calc R . . C14F C -0.3470(6) 0.3740(6) 0.2484(4) 0.050(3) Uani 1 1 d . . . H14F H -0.3658 0.3504 0.2490 0.060 Uiso 1 1 calc R . . C15F C -0.3727(5) 0.4274(6) 0.2331(3) 0.049(3) Uani 1 1 d . . . H15F H -0.4101 0.4414 0.2235 0.058 Uiso 1 1 calc R . . C16F C -0.3450(5) 0.4620(5) 0.2315(3) 0.040(3) Uani 1 1 d . . . H16F H -0.3630 0.4990 0.2202 0.047 Uiso 1 1 calc R . . C21F C -0.1779(5) 0.4439(5) 0.2504(3) 0.043(3) Uani 1 1 d . . . C22F C -0.1434(6) 0.3974(5) 0.2285(4) 0.052(3) Uani 1 1 d . . . H22F H -0.1608 0.3891 0.2101 0.062 Uiso 1 1 calc R . . C23F C -0.0847(5) 0.3642(6) 0.2339(4) 0.051(3) Uani 1 1 d . . . H23F H -0.0618 0.3330 0.2189 0.062 Uiso 1 1 calc R . . C24F C -0.0583(6) 0.3738(6) 0.2595(4) 0.062(4) Uani 1 1 d . . . H24F H -0.0175 0.3497 0.2627 0.074 Uiso 1 1 calc R . . C25F C -0.0916(6) 0.4194(6) 0.2812(4) 0.062(4) Uani 1 1 d . . . H25F H -0.0730 0.4268 0.2994 0.075 Uiso 1 1 calc R . . C26F C -0.1519(6) 0.4549(6) 0.2771(4) 0.058(4) Uani 1 1 d . . . H26F H -0.1745 0.4859 0.2924 0.069 Uiso 1 1 calc R . . C31F C -0.2896(5) 0.5334(5) 0.2827(4) 0.043(3) Uani 1 1 d . . . C32F C -0.3217(6) 0.5198(6) 0.3123(4) 0.056(4) Uani 1 1 d . . . H32F H -0.3268 0.4867 0.3130 0.067 Uiso 1 1 calc R . . C33F C -0.3461(6) 0.5555(7) 0.3410(4) 0.065(4) Uani 1 1 d . . . H33F H -0.3684 0.5466 0.3617 0.078 Uiso 1 1 calc R . . C34F C -0.3395(6) 0.6036(7) 0.3408(4) 0.063(4) Uani 1 1 d . . . H34F H -0.3567 0.6273 0.3612 0.075 Uiso 1 1 calc R . . C35F C -0.3084(6) 0.6165(6) 0.3117(4) 0.061(4) Uani 1 1 d . . . H35F H -0.3040 0.6498 0.3113 0.073 Uiso 1 1 calc R . . C36F C -0.2826(6) 0.5816(6) 0.2819(4) 0.061(4) Uani 1 1 d . . . H36F H -0.2604 0.5909 0.2613 0.074 Uiso 1 1 calc R . . C41F C -0.2653(5) 0.5280(5) 0.2017(4) 0.043(3) Uani 1 1 d . . . C42F C -0.3163(6) 0.5783(5) 0.1982(4) 0.048(3) Uani 1 1 d . . . H42F H -0.3456 0.5918 0.2189 0.058 Uiso 1 1 calc R . . C43F C -0.3248(7) 0.6093(6) 0.1642(5) 0.064(4) Uani 1 1 d . . . H43F H -0.3601 0.6440 0.1620 0.077 Uiso 1 1 calc R . . C44F C -0.2835(8) 0.5909(7) 0.1340(4) 0.062(4) Uani 1 1 d . . . H44F H -0.2895 0.6127 0.1110 0.074 Uiso 1 1 calc R . . C45F C -0.2334(7) 0.5409(6) 0.1375(4) 0.056(4) Uani 1 1 d . . . H45F H -0.2046 0.5277 0.1165 0.067 Uiso 1 1 calc R . . C46F C -0.2236(6) 0.5087(5) 0.1713(4) 0.049(3) Uani 1 1 d . . . H46F H -0.1885 0.4738 0.1732 0.059 Uiso 1 1 calc R . . P07 P 0.41375(13) 0.89462(13) 0.05792(8) 0.0345(7) Uani 1 1 d . . . C11G C 0.3889(5) 0.9236(5) 0.0135(3) 0.041(3) Uani 1 1 d . . . C12G C 0.4159(6) 0.8927(5) -0.0178(3) 0.049(3) Uani 1 1 d . . . H12G H 0.4462 0.8548 -0.0153 0.058 Uiso 1 1 calc R . . C13G C 0.3994(8) 0.9161(6) -0.0521(4) 0.074(5) Uani 1 1 d . . . H13G H 0.4173 0.8945 -0.0734 0.089 Uiso 1 1 calc R . . C14G C 0.3570(8) 0.9708(7) -0.0557(4) 0.074(5) Uani 1 1 d . . . H14G H 0.3465 0.9875 -0.0797 0.088 Uiso 1 1 calc R . . C15G C 0.3287(7) 1.0029(6) -0.0243(4) 0.065(4) Uani 1 1 d . . . H15G H 0.2990 1.0409 -0.0271 0.078 Uiso 1 1 calc R . . C16G C 0.3440(6) 0.9791(6) 0.0099(4) 0.056(4) Uani 1 1 d . . . H16G H 0.3243 1.0000 0.0313 0.067 Uiso 1 1 calc R . . C21G C 0.4538(5) 0.8202(5) 0.0566(3) 0.038(3) Uani 1 1 d . . . C22G C 0.4244(6) 0.7874(6) 0.0589(4) 0.066(4) Uani 1 1 d . . . H22G H 0.3820 0.8047 0.0629 0.079 Uiso 1 1 calc R . . C23G C 0.4560(6) 0.7299(6) 0.0556(4) 0.061(4) Uani 1 1 d . . . H23G H 0.4349 0.7081 0.0575 0.074 Uiso 1 1 calc R . . C24G C 0.5150(6) 0.7045(5) 0.0497(3) 0.048(3) Uani 1 1 d . . . H24G H 0.5360 0.6648 0.0479 0.058 Uiso 1 1 calc R . . C25G C 0.5458(6) 0.7355(5) 0.0464(4) 0.055(4) Uani 1 1 d . . . H25G H 0.5882 0.7171 0.0417 0.066 Uiso 1 1 calc R . . C26G C 0.5165(6) 0.7930(5) 0.0497(4) 0.048(3) Uani 1 1 d . . . H26G H 0.5384 0.8141 0.0473 0.057 Uiso 1 1 calc R . . C31G C 0.4628(5) 0.9216(5) 0.0681(3) 0.039(3) Uani 1 1 d . . . C32G C 0.4641(5) 0.9687(5) 0.0490(3) 0.043(3) Uani 1 1 d . . . H32G H 0.4384 0.9877 0.0300 0.051 Uiso 1 1 calc R . . C33G C 0.5023(5) 0.9885(5) 0.0570(4) 0.044(3) Uani 1 1 d . . . H33G H 0.5037 1.0204 0.0434 0.053 Uiso 1 1 calc R . . C34G C 0.5383(6) 0.9614(6) 0.0852(4) 0.054(4) Uani 1 1 d . . . H34G H 0.5648 0.9748 0.0909 0.064 Uiso 1 1 calc R . . C35G C 0.5367(6) 0.9152(5) 0.1052(4) 0.047(3) Uani 1 1 d . . . H35G H 0.5622 0.8968 0.1244 0.056 Uiso 1 1 calc R . . C36G C 0.4989(6) 0.8959(5) 0.0977(4) 0.048(3) Uani 1 1 d . . . H36G H 0.4966 0.8650 0.1123 0.057 Uiso 1 1 calc R . . C41G C 0.3497(5) 0.9168(5) 0.0910(3) 0.036(3) Uani 1 1 d . . . C42G C 0.3017(5) 0.9083(5) 0.0849(4) 0.050(3) Uani 1 1 d . . . H42G H 0.3035 0.8908 0.0632 0.060 Uiso 1 1 calc R . . C43G C 0.2515(6) 0.9251(6) 0.1101(4) 0.058(4) Uani 1 1 d . . . H43G H 0.2182 0.9206 0.1052 0.070 Uiso 1 1 calc R . . C44G C 0.2493(6) 0.9484(5) 0.1425(4) 0.051(3) Uani 1 1 d . . . H44G H 0.2154 0.9584 0.1605 0.062 Uiso 1 1 calc R . . C45G C 0.2965(5) 0.9568(5) 0.1485(3) 0.040(3) Uani 1 1 d . . . H45G H 0.2948 0.9737 0.1706 0.048 Uiso 1 1 calc R . . C46G C 0.3467(5) 0.9411(4) 0.1229(3) 0.034(3) Uani 1 1 d . . . H46G H 0.3792 0.9473 0.1274 0.041 Uiso 1 1 calc R . . P08 P 0.37397(14) 0.51761(13) -0.08602(8) 0.0364(7) Uani 1 1 d . . . C11H C 0.3037(5) 0.5621(5) -0.1032(3) 0.042(3) Uani 1 1 d . . . C12H C 0.3014(6) 0.5825(5) -0.1400(3) 0.045(3) Uani 1 1 d . . . H12H H 0.3371 0.5715 -0.1565 0.054 Uiso 1 1 calc R . . C13H C 0.2481(6) 0.6182(6) -0.1524(4) 0.055(4) Uani 1 1 d . . . H13H H 0.2467 0.6321 -0.1776 0.066 Uiso 1 1 calc R . . C14H C 0.1970(7) 0.6345(6) -0.1296(4) 0.065(4) Uani 1 1 d . . . H14H H 0.1600 0.6597 -0.1388 0.078 Uiso 1 1 calc R . . C15H C 0.1984(7) 0.6149(7) -0.0931(4) 0.078(5) Uani 1 1 d . . . H15H H 0.1620 0.6260 -0.0773 0.094 Uiso 1 1 calc R . . C16H C 0.2512(6) 0.5796(6) -0.0793(4) 0.061(4) Uani 1 1 d . . . H16H H 0.2521 0.5671 -0.0538 0.073 Uiso 1 1 calc R . . C21H C 0.4249(5) 0.4748(5) -0.1224(3) 0.034(3) Uani 1 1 d . . . C22H C 0.4576(6) 0.4957(5) -0.1474(3) 0.049(3) Uiso 1 1 d . . . H22H H 0.4562 0.5307 -0.1435 0.058 Uiso 1 1 calc R . . C23H C 0.4926(6) 0.4657(6) -0.1783(4) 0.057(4) Uani 1 1 d . . . H23H H 0.5151 0.4800 -0.1954 0.069 Uiso 1 1 calc R . . C24H C 0.4939(6) 0.4154(6) -0.1834(3) 0.051(4) Uani 1 1 d . . . H24H H 0.5170 0.3947 -0.2044 0.062 Uiso 1 1 calc R . . C25H C 0.4619(6) 0.3946(6) -0.1582(4) 0.057(4) Uani 1 1 d . . . H25H H 0.4639 0.3590 -0.1615 0.068 Uiso 1 1 calc R . . C26H C 0.4265(5) 0.4253(5) -0.1279(3) 0.039(3) Uani 1 1 d . . . H26H H 0.4035 0.4113 -0.1110 0.046 Uiso 1 1 calc R . . C31H C 0.4030(5) 0.5605(5) -0.0707(3) 0.038(3) Uani 1 1 d . . . C32H C 0.3647(6) 0.6150(5) -0.0627(3) 0.043(3) Uani 1 1 d . . . H32H H 0.3233 0.6306 -0.0655 0.052 Uiso 1 1 calc R . . C33H C 0.3888(7) 0.6477(6) -0.0498(3) 0.053(4) Uani 1 1 d . . . H33H H 0.3629 0.6858 -0.0442 0.064 Uiso 1 1 calc R . . C34H C 0.4480(7) 0.6256(6) -0.0455(3) 0.050(3) Uani 1 1 d . . . H34H H 0.4630 0.6480 -0.0365 0.060 Uiso 1 1 calc R . . C35H C 0.4862(7) 0.5705(7) -0.0541(4) 0.059(4) Uani 1 1 d . . . H35H H 0.5278 0.5554 -0.0519 0.071 Uiso 1 1 calc R . . C36H C 0.4638(6) 0.5373(6) -0.0659(3) 0.050(3) Uani 1 1 d . . . H36H H 0.4897 0.4989 -0.0707 0.060 Uiso 1 1 calc R . . C41H C 0.3648(5) 0.4728(5) -0.0486(3) 0.037(3) Uani 1 1 d . . . C42H C 0.3272(5) 0.4489(5) -0.0501(3) 0.045(3) Uani 1 1 d . . . H42H H 0.3041 0.4590 -0.0706 0.054 Uiso 1 1 calc R . . C43H C 0.3224(6) 0.4109(5) -0.0226(4) 0.054(4) Uani 1 1 d . . . H43H H 0.2964 0.3947 -0.0239 0.065 Uiso 1 1 calc R . . C44H C 0.3558(6) 0.3969(5) 0.0067(3) 0.048(3) Uani 1 1 d . . . H44H H 0.3534 0.3701 0.0255 0.058 Uiso 1 1 calc R . . C45H C 0.3923(5) 0.4205(5) 0.0096(3) 0.040(3) Uani 1 1 d . . . H45H H 0.4144 0.4107 0.0305 0.048 Uiso 1 1 calc R . . C46H C 0.3969(5) 0.4580(5) -0.0174(3) 0.041(3) Uani 1 1 d . . . H46H H 0.4223 0.4745 -0.0152 0.049 Uiso 1 1 calc R . . P09 P -0.44880(17) 1.00136(15) 0.26283(12) 0.0573(10) Uani 1 1 d . . . C11I C -0.5034(6) 1.0314(6) 0.3003(4) 0.057(4) Uani 1 1 d . . . C12I C -0.5522(6) 1.0198(6) 0.3077(4) 0.062(4) Uani 1 1 d . . . H12I H -0.5545 0.9926 0.2942 0.074 Uiso 1 1 calc R . . C13I C -0.5976(7) 1.0485(6) 0.3350(5) 0.074(5) Uani 1 1 d . . . H13I H -0.6320 1.0423 0.3394 0.088 Uiso 1 1 calc R . . C14I C -0.5930(8) 1.0851(7) 0.3554(5) 0.084(5) Uani 1 1 d . . . H14I H -0.6235 1.1029 0.3748 0.100 Uiso 1 1 calc R . . C15I C -0.5461(8) 1.0969(6) 0.3489(4) 0.079(5) Uani 1 1 d . . . H15I H -0.5445 1.1237 0.3630 0.095 Uiso 1 1 calc R . . C16I C -0.5006(7) 1.0699(6) 0.3217(4) 0.070(4) Uani 1 1 d . . . H16I H -0.4671 1.0776 0.3175 0.084 Uiso 1 1 calc R . . C21I C -0.4381(5) 0.9313(6) 0.2582(4) 0.047(3) Uani 1 1 d . . . C22I C -0.4260(6) 0.8944(6) 0.2875(4) 0.056(4) Uani 1 1 d . . . H22I H -0.4254 0.9062 0.3111 0.068 Uiso 1 1 calc R . . C23I C -0.4143(6) 0.8393(6) 0.2842(5) 0.065(4) Uani 1 1 d . . . H23I H -0.4051 0.8133 0.3052 0.078 Uiso 1 1 calc R . . C24I C -0.4160(6) 0.8220(6) 0.2504(5) 0.059(4) Uani 1 1 d . . . H24I H -0.4076 0.7841 0.2481 0.071 Uiso 1 1 calc R . . C25I C -0.4297(6) 0.8596(6) 0.2200(4) 0.055(4) Uani 1 1 d . . . H25I H -0.4318 0.8482 0.1968 0.067 Uiso 1 1 calc R . . C26I C -0.4403(5) 0.9140(5) 0.2238(4) 0.055(4) Uani 1 1 d . . . H26I H -0.4492 0.9402 0.2028 0.066 Uiso 1 1 calc R . . C31I C -0.4744(6) 1.0430(6) 0.2210(4) 0.056(4) Uani 1 1 d . . . C32I C -0.5307(7) 1.0887(6) 0.2218(4) 0.061(4) Uani 1 1 d . . . H32I H -0.5560 1.0976 0.2445 0.073 Uiso 1 1 calc R . . C33I C -0.5496(7) 1.1206(6) 0.1904(5) 0.063(4) Uani 1 1 d . . . H33I H -0.5890 1.1508 0.1912 0.076 Uiso 1 1 calc R . . C34I C -0.5141(8) 1.1110(7) 0.1575(5) 0.074(5) Uani 1 1 d . . . H34I H -0.5271 1.1352 0.1359 0.089 Uiso 1 1 calc R . . C35I C -0.4583(9) 1.0648(8) 0.1567(5) 0.084(5) Uani 1 1 d . . . H35I H -0.4335 1.0559 0.1338 0.100 Uiso 1 1 calc R . . C36I C -0.4373(8) 1.0307(7) 0.1890(5) 0.079(5) Uani 1 1 d . . . H36I H -0.3983 0.9999 0.1884 0.095 Uiso 1 1 calc R . . C41I C -0.3798(7) 0.9998(6) 0.2722(5) 0.068(4) Uani 1 1 d . . . C42I C -0.3585(8) 0.9739(8) 0.3049(7) 0.095(6) Uani 1 1 d . . . H42I H -0.3804 0.9586 0.3217 0.114 Uiso 1 1 calc R . . C43I C -0.3045(10) 0.9691(8) 0.3143(7) 0.107(7) Uani 1 1 d . . . H43I H -0.2885 0.9515 0.3371 0.129 Uiso 1 1 calc R . . C44I C -0.2775(12) 0.9915(11) 0.2883(8) 0.127(9) Uani 1 1 d U . . H44I H -0.2402 0.9874 0.2938 0.152 Uiso 1 1 calc R . . C45I C -0.2942(9) 1.0172(9) 0.2575(7) 0.118(8) Uani 1 1 d . . . H45I H -0.2712 1.0317 0.2411 0.141 Uiso 1 1 calc R . . C46I C -0.3499(8) 1.0229(8) 0.2491(6) 0.094(6) Uani 1 1 d . . . H46I H -0.3660 1.0432 0.2269 0.113 Uiso 1 1 calc R . . Cl1 Cl 0.56148(16) 0.76373(15) 0.15162(10) 0.0605(9) Uiso 1 1 d . . . O1W O -0.1482(5) 0.2775(5) 0.2110(3) 0.092(4) Uiso 1 1 d . . . O2W O -0.1454(5) 0.2628(5) 0.2881(3) 0.098(4) Uiso 1 1 d . . . O3W O -0.3198(5) 0.7122(5) -0.0325(3) 0.093(4) Uiso 1 1 d . . . O4W O -0.2136(6) 0.7189(5) 0.3784(4) 0.111(4) Uiso 1 1 d . . . O5W O -0.0344(6) 0.2269(6) 0.3108(4) 0.118(4) Uiso 1 1 d . . . O6W O 0.5872(6) 0.7518(6) 0.3823(4) 0.115(4) Uiso 1 1 d . . . O7W O 0.6113(6) 0.1539(6) 0.1359(4) 0.125(5) Uiso 1 1 d . . . O8W O -0.3540(6) 0.7882(6) 0.0831(4) 0.117(4) Uiso 1 1 d . . . O9W O -0.2168(6) 0.2374(6) 0.1831(4) 0.124(5) Uiso 1 1 d . . . O10W O 0.6370(7) 0.2149(6) 0.0369(4) 0.133(5) Uiso 1 1 d . . . O11W O 0.1361(6) 0.8814(6) 0.1369(4) 0.127(5) Uiso 1 1 d . . . O12W O 0.3223(6) 0.7913(6) -0.1052(4) 0.119(5) Uiso 1 1 d . . . O13W O 0.2649(7) 0.7911(7) 0.5026(4) 0.144(6) Uiso 1 1 d . . . O14W O 0.1886(7) 0.0448(6) 0.2144(4) 0.134(5) Uiso 1 1 d . . . O15W O -0.2350(7) 0.6231(6) -0.0681(4) 0.131(5) Uiso 1 1 d . . . O16W O 0.1220(7) 0.8548(7) -0.0852(4) 0.125(5) Uiso 1 1 d . . . O17W O -0.2950(8) 1.0443(7) 0.1352(5) 0.159(6) Uiso 1 1 d . . . O18W O 0.1411(7) 0.6898(7) 0.5966(4) 0.142(5) Uiso 1 1 d . . . O19W O 0.0584(7) 0.6880(6) 0.0548(4) 0.138(5) Uiso 1 1 d . . . O20W O 0.0205(8) 0.7970(7) 0.0709(5) 0.158(6) Uiso 1 1 d . . . O21W O 0.1063(8) 0.7721(7) 0.2287(5) 0.161(6) Uiso 1 1 d . . . O22W O -0.2857(7) 0.6727(7) 0.4079(5) 0.148(6) Uiso 1 1 d . . . O23W O 0.2800(8) 0.7202(8) -0.1202(5) 0.167(7) Uiso 1 1 d . . . O24W O 0.3374(7) 0.3986(7) 0.4613(5) 0.150(6) Uiso 1 1 d . . . O25W O -0.1108(7) 0.8123(7) 0.5315(5) 0.149(6) Uiso 1 1 d . . . O26W O -0.0109(10) 1.0156(10) 0.2733(6) 0.223(9) Uiso 1 1 d . . . O27W O 0.5638(10) 0.2458(9) 0.3703(6) 0.154(8) Uiso 0.75 1 d P . . O28W O 0.2052(8) 0.6555(8) 0.5306(5) 0.125(6) Uiso 0.75 1 d P . . O29W O 0.2594(9) 0.0992(9) 0.4010(6) 0.138(7) Uiso 0.75 1 d P . . O30W O -0.0340(9) 0.8560(9) 0.1339(6) 0.144(7) Uiso 0.75 1 d P . . O31W O 0.1676(9) 0.1907(8) 0.0243(5) 0.128(6) Uiso 0.75 1 d P . . O32W O -0.1937(9) 0.7992(8) 0.0526(5) 0.131(7) Uiso 0.75 1 d P . . O33W O 0.4635(10) 0.3763(10) 0.4422(6) 0.160(8) Uiso 0.75 1 d P . . O34W O 0.3830(10) 0.1142(10) 0.4531(6) 0.158(8) Uiso 0.75 1 d P . . O35W O 0.0841(11) 0.8472(10) 0.0415(7) 0.166(9) Uiso 0.75 1 d P . . O36W O 0.0339(9) 0.7088(8) 0.6334(6) 0.134(7) Uiso 0.75 1 d P . . O37W O 0.0623(9) 0.2099(9) 0.4016(6) 0.117(7) Uiso 0.67 1 d P . . O38W O 0.0476(8) 0.2710(8) 0.0408(5) 0.102(6) Uiso 0.67 1 d P . . O39W O 0.1593(11) 0.8626(11) 0.3301(7) 0.155(9) Uiso 0.67 1 d P . . O40W O -0.0740(10) 0.8360(10) 0.0336(6) 0.140(8) Uiso 0.67 1 d P . . O41W O 0.1721(12) 0.7168(11) 0.4322(7) 0.166(10) Uiso 0.67 1 d P . . O42W O 0.2046(11) 0.0743(10) 0.0355(7) 0.149(9) Uiso 0.67 1 d P . . O43W O 0.5778(12) 0.1460(11) 0.3394(8) 0.118(9) Uiso 0.50 1 d P . . O44W O 0.0125(11) 0.1591(10) 0.2074(7) 0.103(8) Uiso 0.50 1 d P . . O45W O 0.3381(13) -0.0107(12) 0.4157(8) 0.127(10) Uiso 0.50 1 d P . . O46W O -0.1810(12) 0.1803(11) 0.2903(7) 0.114(9) Uiso 0.50 1 d P . . O47W O 0.2059(12) 0.9490(12) 0.0010(8) 0.120(9) Uiso 0.50 1 d P . . O48W O -0.1521(12) 0.6645(12) -0.0873(8) 0.119(9) Uiso 0.50 1 d P . . O49W O 0.2184(14) 0.7011(13) -0.0248(9) 0.145(11) Uiso 0.50 1 d P . . O50W O 0.1600(14) 0.8108(13) 0.3936(9) 0.143(11) Uiso 0.50 1 d P . . O51W O 0.2089(12) 0.2632(11) 0.0404(7) 0.115(9) Uiso 0.50 1 d P . . O52W O 0.2173(14) -0.0295(13) 0.2777(9) 0.141(11) Uiso 0.50 1 d P . . O53W O 0.1194(15) 0.7121(15) -0.0229(10) 0.161(13) Uiso 0.50 1 d P . . O54W O 0.0909(11) 0.0447(11) 0.1879(7) 0.106(8) Uiso 0.50 1 d P . . O55W O 0.6814(13) 0.2372(12) 0.3494(8) 0.128(10) Uiso 0.50 1 d P . . O56W O -0.2276(12) 0.8339(12) 0.4683(8) 0.119(9) Uiso 0.50 1 d P . . O57W O 0.7489(13) 0.0925(12) 0.3317(8) 0.127(10) Uiso 0.50 1 d P . . O58W O 0.5025(15) 0.8792(14) 0.3865(9) 0.155(12) Uiso 0.50 1 d P . . O59W O -0.1801(14) 0.9085(13) 0.0530(9) 0.142(11) Uiso 0.50 1 d P . . O60W O 0.5523(15) 0.6965(14) 0.4485(9) 0.154(12) Uiso 0.50 1 d P . . O61W O 0.1555(18) 0.0287(16) 0.0509(11) 0.175(14) Uiso 0.50 1 d P . . O62W O 0.2318(15) 0.0563(14) 0.3365(9) 0.154(12) Uiso 0.50 1 d P . . O63W O 0.1601(15) 0.1274(14) 0.3679(9) 0.153(12) Uiso 0.50 1 d P . . O64W O 0.0718(17) 0.7575(16) 0.4819(11) 0.180(14) Uiso 0.50 1 d P . . O65W O -0.0728(16) 0.1269(15) 0.2381(10) 0.172(14) Uiso 0.50 1 d P . . O66W O 0.1075(16) 0.0491(15) 0.3169(10) 0.173(14) Uiso 0.50 1 d P . . O67W O 0.3535(14) 0.7996(13) 0.5291(9) 0.141(11) Uiso 0.50 1 d P . . O68W O -0.0456(17) 0.2503(16) 0.0825(11) 0.185(15) Uiso 0.50 1 d P . . O69W O 0.1843(15) 0.8539(14) -0.0543(9) 0.151(12) Uiso 0.50 1 d P . . O70W O 0.1919(18) 0.7476(17) -0.0783(11) 0.187(15) Uiso 0.50 1 d P . . O71W O 0.8446(19) -0.0979(18) 0.1519(12) 0.200(16) Uiso 0.50 1 d P . . O72W O 0.3410(19) 0.2339(18) 0.5146(12) 0.199(16) Uiso 0.50 1 d P . . O73W O -0.1948(18) 0.9021(17) 0.3692(11) 0.189(15) Uiso 0.50 1 d P . . O74W O -0.3254(16) 0.9334(15) 0.4802(10) 0.172(14) Uiso 0.50 1 d P . . Yb1 Yb -0.06766(15) 0.52930(14) 0.00396(9) 0.0420(8) Uiso 0.17 1 d P . 1 O75W O -0.0524(9) 0.4504(8) -0.0272(6) 0.072(6) Uiso 0.50 1 d P G 1 O76W O -0.1167(10) 0.4789(9) 0.0420(6) 0.085(7) Uiso 0.50 1 d P H 1 O77W O -0.1640(10) 0.5569(9) -0.0172(6) 0.077(6) Uiso 0.50 1 d P I 1 O78W O -0.0890(13) 0.6146(13) -0.0328(8) 0.134(10) Uiso 0.50 1 d P J 1 O79W O -0.0085(14) 0.5398(13) -0.0396(8) 0.115(10) Uiso 0.50 1 d P . 1 Yb2 Yb 0.4373(4) 0.5497(4) 0.4804(2) 0.053(2) Uiso 0.08 1 d P . 1 O80W O 0.5410(17) 0.5166(15) 0.4745(10) 0.171(13) Uiso 0.50 1 d P . 1 O81W O 0.4024(19) 0.4766(19) 0.4806(12) 0.204(17) Uiso 0.50 1 d P K 1 O82W O 0.3584(14) 0.5766(14) 0.4515(9) 0.138(11) Uiso 0.50 1 d P L 1 O83W O 0.4950(8) 0.4720(8) 0.4287(5) 0.066(5) Uiso 0.50 1 d P M 1 Yb3 Yb 0.9014(4) 0.1017(4) 0.0830(2) 0.062(2) Uiso 0.08 1 d P . 1 O84W O 0.0371(8) 0.0487(8) 0.3620(6) 0.060(5) Uiso 0.50 1 d P N 1 O85W O -0.2912(8) 0.6913(8) 0.0436(5) 0.064(5) Uiso 0.50 1 d P O 1 O86W O -0.0182(8) 0.2345(8) 0.1907(5) 0.062(5) Uiso 0.50 1 d P P 1 O87W O -0.0268(12) 0.6667(13) 0.0271(8) 0.114(9) Uiso 0.50 1 d P Q 1 O88W O 0.3029(12) 0.3190(11) 0.5042(8) 0.114(9) Uiso 0.50 1 d P R 1 O89W O 0.0912(12) 1.0041(12) 0.1219(8) 0.122(9) Uiso 0.50 1 d P S 1 O90W O -0.2684(12) 1.0891(12) 0.0604(8) 0.117(9) Uiso 0.50 1 d P T 1 O91W O 0.2040(11) 0.6953(11) 0.6492(7) 0.096(7) Uiso 0.50 1 d P U 1 Yb1' Yb -0.0258(4) 0.5285(3) 0.0088(2) 0.0564(19) Uiso 0.08 1 d P . 2 O75' O -0.0032(9) 0.4380(8) -0.0177(5) 0.068(5) Uiso 0.50 1 d P . 2 O76' O -0.1214(14) 0.5638(12) -0.0149(8) 0.123(9) Uiso 0.50 1 d P V 2 O77' O 0.0271(19) 0.5078(17) -0.0448(11) 0.166(15) Uiso 0.50 1 d P . 2 Yb2' Yb 0.4571(5) 0.5155(4) 0.4782(3) 0.058(2) Uiso 0.08 1 d P . 2 O78' O 0.5310(8) 0.4723(8) 0.5161(4) 0.032(4) Uiso 0.50 1 d P . 2 O79' O 0.3416(12) 0.6113(11) 0.5286(7) 0.113(9) Uiso 0.50 1 d P W 2 O80' O 0.3739(10) 0.5436(11) 0.4731(7) 0.087(7) Uiso 0.50 1 d P X 2 Yb3' Yb 0.9051(4) 0.0514(4) 0.0741(3) 0.076(3) Uiso 0.08 1 d P . 2 O81' O 0.0217(9) 0.0382(8) 0.3237(6) 0.075(6) Uiso 0.50 1 d P Y 2 O82' O 0.0487(9) 0.0565(8) 0.3833(6) 0.070(6) Uiso 0.50 1 d P Z 2 O83' O -0.0528(10) 0.2412(9) 0.1598(6) 0.084(6) Uiso 0.50 1 d P A 2 O84' O -0.0434(14) 0.7121(14) 0.0320(8) 0.131(10) Uiso 0.50 1 d P B 2 O85' O 0.1047(14) 1.0409(13) 0.0792(9) 0.138(11) Uiso 0.50 1 d P . 2 O86' O 0.3367(16) 0.3340(15) 0.5259(10) 0.160(12) Uiso 0.50 1 d P C 2 O87' O -0.2912(13) 0.7260(13) 0.0237(8) 0.122(9) Uiso 0.50 1 d P D 2 O88' O -0.2140(17) 1.0173(16) 0.0733(10) 0.174(14) Uiso 0.50 1 d P E 2 O89' O 0.2035(16) 0.6493(16) 0.6593(10) 0.162(13) Uiso 0.50 1 d P F 2 Yb4 Yb 0.8613(5) 0.0590(5) 0.1630(3) 0.082(2) Uiso 0.08 1 d P G 3 O90' O 0.8115(15) 0.0013(14) 0.1669(10) 0.160(12) Uiso 0.50 1 d P G 3 O91' O 0.7571(14) 0.1159(14) 0.1615(9) 0.148(11) Uiso 0.50 1 d P G 3 O92' O 0.8198(13) 0.0755(12) 0.2176(8) 0.132(10) Uiso 0.50 1 d P G 3 O93' O 0.9533(13) 0.0387(12) 0.1243(8) 0.133(10) Uiso 0.50 1 d P G 3 O94' O 0.8576(17) 0.1430(16) 0.1495(11) 0.185(15) Uiso 0.50 1 d P G 3 Yb4' Yb 0.8555(5) 0.0612(5) 0.1457(3) 0.082(2) Uiso 0.08 1 d P H 4 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 O11 0.036(5) 0.036(5) 0.041(5) 0.003(4) -0.002(4) -0.008(4) C111 0.024(4) 0.031(4) 0.034(4) 0.000(4) -0.001(3) -0.008(3) C112 0.019(6) 0.037(7) 0.068(9) -0.007(7) 0.001(6) -0.001(6) C113 0.024(7) 0.031(8) 0.109(14) 0.014(8) -0.002(8) -0.001(6) C114 0.019(7) 0.058(10) 0.074(11) 0.012(8) -0.001(7) 0.002(7) C115 0.021(6) 0.055(9) 0.050(8) 0.005(7) 0.002(6) -0.003(6) C116 0.019(6) 0.043(7) 0.043(8) -0.005(6) 0.003(5) -0.002(6) S11 0.076(3) 0.070(3) 0.084(3) 0.026(2) 0.008(2) -0.011(2) C11 0.029(7) 0.063(10) 0.083(11) -0.018(8) -0.009(7) -0.008(7) O12 0.063(7) 0.070(7) 0.070(7) -0.008(5) -0.009(5) -0.030(6) C121 0.043(8) 0.045(8) 0.055(9) -0.015(7) -0.001(7) -0.012(7) C122 0.049(9) 0.046(8) 0.059(9) -0.019(7) -0.017(7) -0.004(7) C123 0.046(9) 0.078(12) 0.062(10) -0.002(9) -0.015(8) -0.010(9) C124 0.050(10) 0.075(11) 0.090(12) -0.005(10) -0.009(9) -0.022(9) C125 0.038(8) 0.050(9) 0.088(12) 0.006(8) -0.014(8) -0.012(7) C126 0.044(8) 0.049(9) 0.061(9) -0.019(7) -0.005(7) -0.001(7) S12 0.079(3) 0.133(4) 0.115(4) 0.026(3) -0.014(3) -0.046(3) C12 0.056(9) 0.050(9) 0.063(10) -0.012(7) -0.022(8) -0.001(7) O13 0.053(6) 0.046(5) 0.061(6) -0.015(4) -0.018(4) -0.024(5) C131 0.037(7) 0.041(7) 0.050(8) -0.014(6) -0.005(6) -0.018(6) C132 0.033(7) 0.040(7) 0.054(8) -0.013(6) 0.004(6) -0.021(6) C133 0.042(8) 0.055(9) 0.045(8) -0.020(7) 0.001(6) -0.026(7) C134 0.047(8) 0.046(8) 0.063(10) -0.018(7) -0.001(7) -0.018(7) C135 0.038(8) 0.036(8) 0.068(10) -0.001(7) -0.012(7) -0.006(6) C136 0.046(8) 0.045(8) 0.054(9) -0.006(7) -0.006(7) -0.019(7) S13 0.083(3) 0.055(2) 0.072(2) -0.0231(19) 0.004(2) -0.029(2) C13 0.046(8) 0.050(8) 0.044(8) -0.008(6) 0.000(6) -0.032(7) O14 0.036(5) 0.045(5) 0.055(5) -0.005(4) -0.013(4) -0.019(4) C141 0.041(7) 0.037(7) 0.043(7) 0.003(6) -0.011(6) -0.026(6) C142 0.034(7) 0.040(7) 0.037(7) -0.002(6) -0.003(5) -0.019(6) C143 0.034(7) 0.051(8) 0.041(7) 0.005(6) -0.011(6) -0.023(6) C144 0.041(8) 0.063(9) 0.037(7) -0.006(6) -0.001(6) -0.032(7) C145 0.062(9) 0.039(7) 0.038(7) 0.000(6) -0.005(6) -0.032(7) C146 0.047(8) 0.044(7) 0.037(7) 0.001(6) -0.006(6) -0.030(6) S14 0.062(2) 0.088(3) 0.048(2) -0.0160(18) -0.0064(16) -0.047(2) C14 0.020(6) 0.060(8) 0.038(7) -0.005(6) -0.003(5) -0.018(6) O15 0.041(5) 0.035(5) 0.052(5) 0.000(4) -0.013(4) -0.015(4) C151 0.029(7) 0.034(7) 0.039(7) 0.000(6) 0.003(5) -0.009(6) C152 0.034(7) 0.031(7) 0.046(8) -0.016(6) 0.005(6) -0.007(6) C153 0.043(8) 0.035(7) 0.049(8) -0.008(6) 0.014(6) -0.010(6) C154 0.042(8) 0.049(8) 0.041(8) -0.011(6) 0.012(6) -0.023(7) C155 0.036(7) 0.053(8) 0.034(7) -0.019(6) 0.001(6) -0.011(6) C156 0.037(7) 0.038(7) 0.036(7) -0.005(6) 0.003(6) -0.011(6) S15 0.057(2) 0.054(2) 0.053(2) 0.0049(17) 0.0014(17) -0.0144(17) C15 0.043(8) 0.034(7) 0.055(8) -0.007(6) 0.007(6) -0.018(6) O16 0.040(5) 0.034(5) 0.050(5) -0.006(4) -0.008(4) -0.019(4) C161 0.021(6) 0.031(7) 0.052(8) -0.011(6) -0.010(5) -0.012(5) C162 0.019(6) 0.034(7) 0.055(8) 0.001(6) -0.010(5) -0.011(5) C163 0.026(6) 0.036(7) 0.053(8) 0.001(6) -0.003(6) -0.014(6) C164 0.035(7) 0.036(7) 0.058(9) -0.007(6) -0.005(6) -0.017(6) C165 0.038(7) 0.049(8) 0.045(8) -0.004(6) -0.001(6) -0.024(6) C166 0.032(7) 0.036(7) 0.052(8) -0.007(6) -0.003(6) -0.016(6) S16 0.060(2) 0.0450(19) 0.065(2) -0.0163(16) 0.0061(17) -0.0294(17) C16 0.018(6) 0.038(7) 0.044(7) -0.009(6) 0.003(5) -0.008(5) O17 0.039(5) 0.028(4) 0.057(5) -0.005(4) -0.013(4) -0.014(4) C171 0.026(6) 0.029(6) 0.045(7) -0.001(5) -0.004(5) -0.013(5) C172 0.027(6) 0.024(6) 0.042(7) -0.007(5) -0.006(5) -0.005(5) C173 0.034(7) 0.038(7) 0.046(8) 0.002(6) -0.003(6) -0.013(6) C174 0.038(7) 0.028(7) 0.043(7) -0.008(6) -0.001(6) -0.005(6) C175 0.027(7) 0.022(6) 0.054(8) -0.007(6) -0.002(6) 0.002(5) C176 0.026(6) 0.036(7) 0.044(7) -0.004(6) 0.002(5) -0.018(6) S17 0.062(2) 0.0446(19) 0.053(2) -0.0103(16) -0.0221(17) -0.0107(17) C17 0.040(7) 0.042(7) 0.048(8) -0.013(6) -0.011(6) -0.010(6) O18 0.045(5) 0.042(5) 0.033(5) 0.000(4) -0.007(4) -0.016(4) C181 0.038(7) 0.032(6) 0.027(6) -0.007(5) -0.007(5) -0.015(6) C182 0.032(7) 0.025(6) 0.040(7) -0.010(5) -0.004(5) -0.005(5) C183 0.062(9) 0.032(7) 0.040(8) -0.003(6) -0.016(7) -0.003(7) C184 0.055(8) 0.032(7) 0.030(7) -0.006(6) 0.000(6) -0.001(7) C185 0.041(8) 0.040(7) 0.045(8) -0.019(6) 0.008(6) -0.008(6) C186 0.038(7) 0.026(6) 0.038(7) -0.012(5) -0.008(6) -0.008(6) S18 0.107(3) 0.077(3) 0.052(2) -0.014(2) 0.012(2) -0.027(2) C18 0.029(7) 0.050(8) 0.050(8) -0.014(6) -0.006(6) -0.013(6) O21 0.054(5) 0.032(5) 0.054(5) 0.002(4) -0.009(4) -0.022(4) C211 0.036(7) 0.033(7) 0.051(8) 0.001(6) -0.011(6) -0.020(6) C212 0.057(8) 0.044(8) 0.044(8) 0.002(6) -0.017(6) -0.039(7) C213 0.082(10) 0.060(9) 0.044(8) -0.004(7) -0.022(7) -0.053(9) C214 0.065(9) 0.038(8) 0.048(8) -0.003(6) -0.006(7) -0.030(7) C215 0.056(8) 0.036(7) 0.044(8) 0.002(6) -0.004(6) -0.028(7) C216 0.039(7) 0.039(7) 0.048(8) 0.008(6) -0.009(6) -0.027(6) S21 0.109(3) 0.064(2) 0.068(2) -0.013(2) 0.001(2) -0.042(2) C21 0.061(9) 0.044(8) 0.054(8) 0.005(6) -0.027(7) -0.037(7) O22 0.066(6) 0.047(5) 0.032(5) 0.000(4) -0.002(4) -0.030(5) C221 0.050(8) 0.036(7) 0.028(7) 0.005(5) -0.011(6) -0.020(6) C222 0.054(8) 0.033(7) 0.041(7) 0.005(6) -0.020(6) -0.025(6) C223 0.088(11) 0.046(8) 0.032(7) 0.002(6) -0.007(7) -0.041(8) C224 0.127(14) 0.044(8) 0.032(8) 0.002(6) -0.008(8) -0.048(9) C225 0.110(13) 0.060(9) 0.030(8) 0.000(7) -0.013(8) -0.050(9) C226 0.056(8) 0.051(8) 0.041(8) 0.009(6) -0.024(6) -0.033(7) S22 0.174(4) 0.096(3) 0.070(3) -0.013(2) 0.010(3) -0.062(3) C22 0.065(9) 0.041(7) 0.036(7) 0.009(6) -0.021(6) -0.032(7) O23 0.042(5) 0.037(5) 0.046(5) 0.003(4) -0.021(4) -0.019(4) C231 0.033(6) 0.043(7) 0.025(6) 0.003(5) -0.002(5) -0.020(6) C232 0.051(8) 0.043(7) 0.026(6) 0.004(5) -0.005(6) -0.030(6) C233 0.089(11) 0.041(8) 0.042(8) 0.015(6) -0.028(7) -0.039(8) C234 0.073(10) 0.047(8) 0.042(8) 0.012(6) -0.029(7) -0.032(8) C235 0.054(8) 0.050(8) 0.045(8) 0.002(6) -0.015(6) -0.038(7) C236 0.038(7) 0.037(7) 0.030(6) -0.004(5) -0.005(5) -0.021(6) S23 0.095(3) 0.078(3) 0.075(3) 0.007(2) -0.046(2) -0.045(2) C23 0.049(8) 0.048(8) 0.029(7) 0.010(6) -0.014(6) -0.030(7) O24 0.047(5) 0.034(5) 0.041(5) -0.004(4) -0.012(4) -0.014(4) C241 0.032(7) 0.036(7) 0.037(7) -0.003(5) -0.015(5) -0.017(6) C242 0.035(7) 0.041(7) 0.044(8) -0.011(6) -0.001(6) -0.020(6) C243 0.038(8) 0.060(9) 0.060(9) -0.017(7) -0.006(7) -0.019(7) C244 0.048(8) 0.053(9) 0.050(9) -0.007(7) -0.014(7) -0.019(7) C245 0.041(8) 0.045(8) 0.060(9) 0.008(7) -0.026(7) -0.023(7) C246 0.041(7) 0.033(7) 0.041(7) -0.001(6) -0.011(6) -0.023(6) S24 0.073(3) 0.094(3) 0.083(3) 0.003(2) -0.022(2) -0.007(2) C24 0.046(8) 0.037(7) 0.043(8) -0.005(6) -0.010(6) -0.019(6) O25 0.054(5) 0.030(4) 0.047(5) -0.011(4) -0.012(4) -0.016(4) C251 0.048(8) 0.041(7) 0.030(7) 0.003(6) -0.011(6) -0.027(7) C252 0.044(5) 0.037(5) 0.036(5) 0.003(4) -0.004(4) -0.021(4) C253 0.065(9) 0.044(8) 0.032(7) 0.006(6) -0.013(6) -0.037(8) C254 0.085(11) 0.042(8) 0.025(7) 0.003(6) 0.000(7) -0.048(8) C255 0.064(9) 0.037(7) 0.031(7) 0.004(6) 0.002(6) -0.029(7) C256 0.054(8) 0.034(7) 0.033(7) 0.002(5) -0.005(6) -0.028(7) S25 0.099(3) 0.050(2) 0.0443(19) -0.0114(16) 0.0021(18) -0.044(2) C25 0.049(8) 0.054(8) 0.042(7) -0.006(6) -0.009(6) -0.036(7) O26 0.045(5) 0.053(5) 0.040(5) 0.002(4) -0.014(4) -0.034(4) C261 0.032(7) 0.046(7) 0.030(7) -0.004(6) -0.006(5) -0.019(6) C262 0.034(7) 0.037(7) 0.041(7) -0.003(6) -0.008(6) -0.005(6) C263 0.046(8) 0.044(8) 0.027(7) -0.014(6) -0.010(6) 0.003(7) C264 0.036(8) 0.073(10) 0.049(9) -0.020(8) -0.009(6) -0.018(8) C265 0.049(8) 0.049(8) 0.047(8) -0.015(7) -0.004(7) -0.024(7) C266 0.034(7) 0.050(8) 0.055(8) -0.010(6) -0.013(6) -0.023(6) S26 0.051(2) 0.093(3) 0.076(3) -0.040(2) -0.0289(19) -0.0078(19) C26 0.056(9) 0.064(9) 0.031(7) 0.008(6) -0.005(6) -0.026(8) O27 0.054(6) 0.046(5) 0.083(7) 0.015(5) -0.044(5) -0.026(5) C271 0.029(7) 0.048(8) 0.072(10) 0.002(7) -0.020(6) -0.023(6) C272 0.051(8) 0.055(9) 0.072(10) 0.008(7) -0.031(7) -0.034(7) C273 0.047(8) 0.040(8) 0.062(9) 0.014(7) -0.021(7) -0.021(7) C274 0.047(8) 0.047(8) 0.038(7) 0.012(6) -0.007(6) -0.030(7) C275 0.046(8) 0.063(9) 0.038(8) 0.000(7) -0.007(6) -0.024(7) C276 0.039(7) 0.047(8) 0.044(8) 0.002(6) -0.006(6) -0.023(7) S27 0.0464(19) 0.053(2) 0.051(2) 0.0061(16) -0.0123(15) -0.0195(16) C27 0.134(16) 0.042(9) 0.120(15) 0.012(9) -0.094(13) -0.039(10) O28 0.075(7) 0.044(6) 0.074(7) -0.020(5) -0.024(6) -0.010(5) C281 0.078(11) 0.044(8) 0.052(9) 0.013(7) -0.042(8) -0.033(8) C282 0.056(9) 0.041(7) 0.040(7) 0.014(6) -0.023(6) -0.030(7) C283 0.069(10) 0.049(8) 0.065(10) 0.024(7) -0.032(8) -0.039(8) C284 0.070(11) 0.070(11) 0.068(10) 0.029(9) -0.025(8) -0.045(9) C285 0.088(13) 0.059(11) 0.109(14) 0.042(10) -0.068(12) -0.052(10) C286 0.096(14) 0.051(10) 0.090(13) 0.023(9) -0.064(11) -0.038(10) S28 0.080(3) 0.105(3) 0.091(3) 0.025(2) -0.021(2) -0.061(2) C28 0.049(8) 0.032(7) 0.045(8) 0.006(6) -0.014(6) -0.022(6) P01 0.0261(16) 0.0469(19) 0.0436(19) -0.0047(15) -0.0026(14) -0.0183(15) C11A 0.013(6) 0.041(7) 0.055(8) -0.006(6) 0.000(5) -0.010(5) C12A 0.045(8) 0.046(8) 0.053(9) -0.007(7) -0.002(6) -0.028(7) C13A 0.044(8) 0.051(8) 0.056(9) 0.009(7) -0.009(7) -0.025(7) C14A 0.046(8) 0.072(10) 0.051(9) 0.009(7) -0.013(7) -0.034(8) C15A 0.071(10) 0.078(10) 0.048(9) -0.003(8) -0.008(7) -0.058(9) C16A 0.043(8) 0.054(8) 0.054(9) -0.003(7) -0.002(6) -0.031(7) C21A 0.034(7) 0.056(9) 0.052(8) -0.005(7) 0.004(6) -0.023(7) C22A 0.054(9) 0.100(12) 0.045(8) -0.016(8) 0.007(7) -0.049(9) C23A 0.090(13) 0.084(12) 0.050(9) -0.027(9) 0.021(9) -0.060(11) C24A 0.097(14) 0.064(11) 0.064(11) -0.027(9) 0.035(10) -0.059(11) C25A 0.067(11) 0.046(9) 0.084(12) -0.007(8) 0.019(9) -0.028(8) C26A 0.047(8) 0.048(8) 0.065(9) 0.000(7) -0.005(7) -0.025(7) C31A 0.020(6) 0.044(7) 0.052(8) -0.004(6) -0.001(6) -0.016(6) C32A 0.029(7) 0.047(8) 0.055(8) -0.007(6) 0.002(6) -0.014(6) C33A 0.028(8) 0.062(10) 0.071(10) -0.017(8) 0.006(7) -0.012(7) C34A 0.025(8) 0.057(10) 0.119(15) 0.006(10) -0.009(9) -0.007(7) C35A 0.032(8) 0.095(12) 0.067(10) 0.027(9) -0.011(7) -0.025(8) C36A 0.046(9) 0.094(12) 0.052(9) 0.002(8) 0.006(7) -0.034(9) C41A 0.027(6) 0.053(8) 0.035(7) -0.005(6) 0.000(5) -0.018(6) C42A 0.039(8) 0.054(9) 0.048(8) -0.003(7) 0.003(6) -0.019(7) C43A 0.057(9) 0.051(8) 0.055(9) 0.005(7) 0.010(7) -0.031(8) C44A 0.058(9) 0.081(11) 0.051(9) 0.011(8) -0.005(7) -0.050(9) C45A 0.036(7) 0.078(10) 0.034(7) -0.003(7) 0.001(6) -0.033(7) C46A 0.041(7) 0.052(8) 0.037(7) -0.016(6) 0.002(6) -0.021(7) P02 0.0396(19) 0.0334(18) 0.048(2) -0.0027(15) -0.0054(15) -0.0175(15) C11B 0.045(7) 0.036(7) 0.047(8) 0.005(6) -0.011(6) -0.025(6) C12B 0.066(9) 0.040(8) 0.042(8) -0.004(6) 0.013(7) -0.020(7) C13B 0.045(8) 0.032(7) 0.052(8) 0.003(6) -0.008(6) -0.007(6) C14B 0.045(8) 0.049(9) 0.076(11) -0.022(8) -0.007(7) -0.017(7) C15B 0.148(17) 0.072(11) 0.071(12) -0.023(9) 0.029(11) -0.083(12) C16B 0.126(14) 0.060(10) 0.044(9) -0.008(7) 0.013(9) -0.060(10) C21B 0.042(7) 0.035(7) 0.052(8) -0.008(6) -0.007(6) -0.026(6) C22B 0.052(8) 0.031(7) 0.047(8) -0.009(6) 0.001(6) -0.023(6) C23B 0.080(11) 0.039(8) 0.057(9) 0.008(7) -0.010(8) -0.038(8) C24B 0.053(9) 0.029(7) 0.068(10) -0.001(7) -0.021(8) -0.015(7) C25B 0.038(8) 0.040(8) 0.071(10) 0.002(7) -0.008(7) -0.018(7) C26B 0.027(7) 0.027(6) 0.065(9) -0.006(6) -0.007(6) -0.012(6) C31B 0.045(8) 0.036(7) 0.049(8) -0.009(6) -0.001(6) -0.020(6) C32B 0.043(8) 0.053(9) 0.065(10) -0.010(7) 0.002(7) -0.017(7) C33B 0.038(9) 0.080(12) 0.093(13) -0.024(10) -0.014(8) -0.003(8) C34B 0.041(9) 0.081(12) 0.098(13) -0.001(10) -0.017(8) -0.030(9) C35B 0.071(12) 0.075(12) 0.103(14) 0.011(10) -0.006(10) -0.048(11) C36B 0.042(9) 0.049(9) 0.105(13) 0.001(8) -0.012(8) -0.022(7) C41B 0.034(7) 0.030(7) 0.059(8) 0.001(6) -0.007(6) -0.016(6) C42B 0.045(8) 0.056(9) 0.054(9) -0.004(7) -0.014(7) -0.022(7) C43B 0.054(9) 0.047(8) 0.056(9) -0.002(7) 0.013(7) -0.023(7) C44B 0.058(9) 0.040(8) 0.068(10) -0.016(7) 0.018(8) -0.024(7) C45B 0.100(13) 0.098(13) 0.052(10) -0.035(9) 0.011(9) -0.067(11) C46B 0.052(9) 0.066(10) 0.070(10) -0.017(8) 0.002(8) -0.036(8) P03 0.0415(19) 0.0364(18) 0.0397(19) -0.0076(15) -0.0008(15) -0.0191(16) C11C 0.057(8) 0.047(7) 0.026(6) -0.009(6) -0.006(6) -0.031(7) C12C 0.058(9) 0.042(8) 0.037(7) -0.005(6) -0.007(6) -0.029(7) C13C 0.052(9) 0.042(8) 0.059(9) -0.012(7) 0.000(7) -0.015(7) C14C 0.075(11) 0.045(8) 0.057(9) 0.005(7) -0.031(8) -0.029(8) C15C 0.086(12) 0.057(9) 0.040(8) 0.013(7) -0.018(8) -0.047(9) C16C 0.062(9) 0.057(9) 0.049(8) -0.004(7) -0.014(7) -0.036(8) C21C 0.030(7) 0.031(7) 0.047(8) -0.002(6) -0.007(6) -0.008(6) C22C 0.045(8) 0.045(8) 0.046(8) -0.007(6) -0.001(6) -0.025(7) C23C 0.054(9) 0.051(8) 0.051(8) -0.017(7) -0.002(7) -0.029(7) C24C 0.050(9) 0.042(8) 0.074(10) -0.015(7) -0.006(8) -0.023(7) C25C 0.043(8) 0.053(9) 0.062(9) -0.014(7) 0.017(7) -0.026(7) C26C 0.045(8) 0.051(8) 0.046(8) -0.023(6) 0.013(6) -0.025(7) C31C 0.048(8) 0.048(8) 0.034(7) -0.013(6) 0.006(6) -0.029(7) C32C 0.054(9) 0.055(9) 0.062(10) -0.014(7) 0.012(7) -0.031(8) C33C 0.069(11) 0.067(11) 0.070(11) -0.012(9) 0.021(9) -0.041(9) C34C 0.084(13) 0.079(12) 0.089(14) -0.048(11) 0.045(11) -0.059(11) C35C 0.040(9) 0.068(10) 0.088(13) -0.021(9) 0.011(8) -0.019(8) C36C 0.033(8) 0.051(9) 0.086(11) -0.014(8) 0.012(7) -0.014(7) C41C 0.033(7) 0.037(7) 0.051(8) -0.006(6) -0.003(6) -0.019(6) C42C 0.137(16) 0.074(11) 0.050(10) 0.016(8) -0.038(10) -0.065(11) C43C 0.19(2) 0.108(15) 0.073(12) 0.032(11) -0.064(13) -0.114(16) C44C 0.110(14) 0.090(13) 0.053(10) -0.010(9) -0.024(9) -0.052(12) C45C 0.069(10) 0.064(10) 0.045(9) 0.001(7) -0.010(7) -0.030(8) C46C 0.077(10) 0.060(9) 0.046(9) -0.008(7) 0.002(7) -0.043(8) P04 0.051(2) 0.058(2) 0.0351(18) -0.0038(16) -0.0022(15) -0.0375(19) C11D 0.052(8) 0.059(9) 0.041(8) 0.007(7) -0.011(6) -0.030(7) C12D 0.045(8) 0.051(8) 0.044(8) 0.014(6) -0.016(6) -0.028(7) C13D 0.044(8) 0.057(9) 0.072(11) 0.021(8) -0.016(7) -0.029(8) C14D 0.068(10) 0.067(10) 0.083(12) 0.013(9) -0.017(9) -0.049(9) C15D 0.101(13) 0.099(13) 0.070(11) -0.006(9) -0.011(10) -0.079(12) C16D 0.122(15) 0.110(14) 0.053(10) -0.024(9) 0.009(9) -0.090(13) C21D 0.038(7) 0.060(8) 0.035(7) -0.006(6) 0.001(6) -0.032(7) C22D 0.036(7) 0.058(9) 0.044(8) -0.014(7) -0.001(6) -0.023(7) C23D 0.035(8) 0.074(10) 0.059(9) -0.008(8) -0.018(7) -0.021(7) C24D 0.054(9) 0.068(10) 0.047(8) -0.023(7) -0.003(7) -0.023(8) C25D 0.045(8) 0.059(9) 0.048(9) -0.014(7) -0.004(7) -0.024(7) C26D 0.041(8) 0.054(8) 0.044(8) 0.007(7) -0.012(6) -0.024(7) C31D 0.043(7) 0.056(8) 0.034(7) -0.003(6) 0.001(6) -0.033(7) C32D 0.089(12) 0.068(10) 0.040(8) 0.011(7) -0.007(8) -0.048(9) C33D 0.067(11) 0.090(13) 0.068(11) 0.007(10) -0.012(8) -0.042(10) C34D 0.070(11) 0.059(11) 0.071(11) 0.020(9) 0.002(9) -0.023(9) C35D 0.077(11) 0.053(10) 0.066(11) -0.009(8) 0.021(9) -0.030(9) C36D 0.050(8) 0.064(10) 0.052(9) -0.007(7) 0.002(7) -0.035(8) C41D 0.057(8) 0.063(9) 0.030(7) -0.016(6) 0.012(6) -0.045(8) C42D 0.062(9) 0.046(9) 0.061(9) -0.011(7) 0.010(7) -0.036(8) C43D 0.055(10) 0.073(11) 0.074(11) -0.011(9) 0.014(8) -0.034(9) C44D 0.063(10) 0.078(12) 0.062(10) -0.018(9) 0.016(8) -0.034(10) C45D 0.057(10) 0.076(11) 0.046(9) -0.007(8) 0.012(7) -0.040(9) C46D 0.078(11) 0.068(10) 0.040(8) -0.005(7) 0.000(7) -0.047(9) P05 0.042(2) 0.055(2) 0.042(2) -0.0019(16) -0.0109(15) -0.0270(18) C11E 0.034(7) 0.039(7) 0.038(7) -0.003(6) -0.006(5) -0.012(6) C12E 0.110(13) 0.067(10) 0.033(8) -0.001(7) -0.005(8) -0.046(10) C13E 0.104(13) 0.066(10) 0.034(8) -0.002(8) -0.009(8) -0.035(10) C14E 0.066(10) 0.059(10) 0.040(9) -0.017(7) -0.001(7) -0.021(8) C15E 0.052(9) 0.062(9) 0.056(9) -0.014(7) -0.003(7) -0.030(8) C16E 0.039(7) 0.055(9) 0.045(8) -0.007(7) -0.003(6) -0.021(7) C21E 0.043(8) 0.048(8) 0.036(7) -0.006(6) -0.003(6) -0.025(6) C22E 0.052(9) 0.044(8) 0.052(9) -0.013(7) -0.008(7) -0.015(7) C23E 0.056(9) 0.066(10) 0.050(9) 0.000(8) -0.009(7) -0.025(9) C24E 0.056(10) 0.065(11) 0.047(9) -0.005(8) -0.010(7) 0.000(8) C25E 0.075(12) 0.051(10) 0.074(11) 0.014(8) -0.015(9) -0.026(9) C26E 0.058(9) 0.060(10) 0.065(10) 0.002(8) -0.008(8) -0.034(8) C31E 0.050(8) 0.047(8) 0.035(7) -0.009(6) -0.006(6) -0.023(7) C32E 0.048(8) 0.065(9) 0.039(8) -0.004(7) -0.010(6) -0.026(7) C33E 0.080(11) 0.061(10) 0.046(9) 0.008(7) -0.028(8) -0.034(9) C34E 0.084(12) 0.074(11) 0.023(7) -0.019(7) 0.002(8) -0.041(10) C35E 0.066(10) 0.071(10) 0.037(8) -0.022(8) 0.012(7) -0.033(9) C36E 0.055(8) 0.039(7) 0.043(8) -0.019(6) -0.002(6) -0.023(7) C41E 0.061(10) 0.073(10) 0.048(9) 0.010(8) -0.022(7) -0.042(9) C42E 0.042(9) 0.100(13) 0.080(12) -0.004(10) -0.008(8) -0.039(9) C43E 0.062(12) 0.140(18) 0.083(13) -0.018(12) -0.004(10) -0.048(12) C44E 0.081(13) 0.135(17) 0.073(12) 0.003(12) -0.020(11) -0.072(13) C45E 0.089(13) 0.110(15) 0.074(12) -0.007(11) -0.023(10) -0.062(12) C46E 0.073(11) 0.083(12) 0.077(11) 0.009(9) -0.025(9) -0.047(10) P06 0.0356(18) 0.048(2) 0.050(2) -0.0004(16) -0.0126(15) -0.0236(16) C11F 0.039(7) 0.038(7) 0.048(8) -0.003(6) -0.007(6) -0.022(6) C12F 0.049(8) 0.052(9) 0.061(9) -0.005(7) -0.013(7) -0.027(7) C13F 0.059(9) 0.054(9) 0.063(9) 0.003(7) -0.007(7) -0.034(8) C14F 0.052(9) 0.057(9) 0.052(9) -0.003(7) -0.006(7) -0.033(8) C15F 0.035(7) 0.083(11) 0.043(8) -0.011(7) -0.008(6) -0.037(8) C16F 0.039(7) 0.049(8) 0.036(7) 0.000(6) -0.009(6) -0.024(6) C21F 0.042(7) 0.045(8) 0.050(8) 0.004(6) -0.015(6) -0.025(7) C22F 0.048(8) 0.054(9) 0.068(9) -0.005(7) -0.014(7) -0.033(7) C23F 0.028(7) 0.056(9) 0.073(10) -0.005(7) -0.011(7) -0.019(7) C24F 0.047(9) 0.063(10) 0.083(11) 0.004(9) -0.021(8) -0.030(8) C25F 0.056(10) 0.072(11) 0.071(10) -0.001(9) -0.032(8) -0.033(9) C26F 0.039(8) 0.063(9) 0.081(11) -0.008(8) -0.023(7) -0.026(7) C31F 0.031(7) 0.049(8) 0.056(8) 0.001(6) -0.018(6) -0.020(6) C32F 0.052(9) 0.064(9) 0.062(10) -0.004(8) -0.012(7) -0.034(8) C33F 0.059(10) 0.099(13) 0.051(9) -0.013(9) -0.004(7) -0.046(9) C34F 0.046(9) 0.076(11) 0.068(11) -0.028(9) -0.009(8) -0.023(8) C35F 0.053(9) 0.059(9) 0.072(11) -0.017(8) -0.019(8) -0.020(8) C36F 0.062(10) 0.065(10) 0.074(11) -0.007(8) -0.013(8) -0.041(8) C41F 0.030(7) 0.052(8) 0.054(8) 0.001(7) -0.016(6) -0.023(7) C42F 0.041(8) 0.053(8) 0.060(9) -0.002(7) -0.012(7) -0.028(7) C43F 0.064(10) 0.058(10) 0.082(12) 0.003(9) -0.033(9) -0.032(8) C44F 0.085(12) 0.071(11) 0.051(9) 0.009(8) -0.024(9) -0.051(10) C45F 0.060(10) 0.074(11) 0.051(9) 0.000(8) -0.011(7) -0.044(9) C46F 0.052(9) 0.046(8) 0.057(9) 0.001(7) -0.009(7) -0.030(7) P07 0.0350(17) 0.0351(17) 0.0348(18) -0.0030(14) -0.0082(14) -0.0155(15) C11G 0.044(7) 0.036(7) 0.043(8) -0.005(6) -0.006(6) -0.018(6) C12G 0.062(9) 0.043(8) 0.039(8) -0.002(6) -0.008(7) -0.022(7) C13G 0.130(15) 0.045(9) 0.037(9) 0.008(7) -0.027(9) -0.028(10) C14G 0.111(14) 0.069(11) 0.045(9) 0.001(8) -0.016(9) -0.043(11) C15G 0.081(11) 0.044(9) 0.059(10) 0.001(8) -0.024(8) -0.015(8) C16G 0.057(9) 0.050(9) 0.047(9) 0.001(7) -0.021(7) -0.010(7) C21G 0.044(8) 0.045(7) 0.025(6) 0.005(5) -0.014(5) -0.020(6) C22G 0.039(8) 0.059(10) 0.108(13) 0.006(9) -0.009(8) -0.031(8) C23G 0.051(9) 0.040(8) 0.098(12) -0.002(8) -0.004(8) -0.026(8) C24G 0.055(9) 0.036(7) 0.048(8) -0.006(6) -0.011(7) -0.014(7) C25G 0.038(8) 0.040(8) 0.083(11) -0.018(7) -0.012(7) -0.009(7) C26G 0.042(8) 0.040(8) 0.065(9) 0.000(7) -0.013(7) -0.019(7) C31G 0.041(7) 0.034(7) 0.041(7) -0.007(6) 0.001(6) -0.017(6) C32G 0.041(7) 0.033(7) 0.050(8) 0.003(6) -0.004(6) -0.014(6) C33G 0.040(7) 0.037(7) 0.054(8) 0.003(6) -0.012(6) -0.015(6) C34G 0.049(8) 0.052(9) 0.065(10) -0.016(7) -0.001(7) -0.026(7) C35G 0.051(8) 0.043(8) 0.051(8) 0.003(6) -0.019(7) -0.023(7) C36G 0.059(9) 0.043(8) 0.052(8) 0.003(6) -0.018(7) -0.029(7) C41G 0.039(7) 0.032(7) 0.035(7) 0.007(5) -0.017(5) -0.014(6) C42G 0.045(8) 0.053(8) 0.057(9) -0.030(7) -0.006(7) -0.020(7) C43G 0.027(7) 0.074(10) 0.072(10) -0.018(8) -0.005(7) -0.018(7) C44G 0.042(8) 0.047(8) 0.060(9) -0.017(7) -0.003(7) -0.014(7) C45G 0.045(8) 0.042(7) 0.027(7) -0.005(5) -0.005(6) -0.015(6) C46G 0.033(7) 0.032(6) 0.040(7) -0.006(5) -0.001(5) -0.017(6) P08 0.0424(19) 0.0444(19) 0.0298(17) 0.0008(14) -0.0093(14) -0.0249(16) C11H 0.044(8) 0.049(8) 0.041(8) -0.006(6) -0.013(6) -0.025(7) C12H 0.050(8) 0.052(8) 0.022(6) -0.003(6) -0.007(6) -0.012(7) C13H 0.062(10) 0.068(10) 0.034(8) 0.001(7) -0.015(7) -0.026(8) C14H 0.056(10) 0.068(10) 0.060(10) 0.002(8) -0.026(8) -0.014(8) C15H 0.052(10) 0.108(14) 0.061(11) -0.006(10) 0.001(8) -0.027(10) C16H 0.034(8) 0.090(11) 0.046(8) 0.013(8) -0.012(7) -0.018(8) C21H 0.039(7) 0.046(7) 0.023(6) -0.001(5) -0.007(5) -0.024(6) C23H 0.049(9) 0.075(11) 0.038(8) 0.009(7) 0.003(6) -0.025(8) C24H 0.050(9) 0.068(10) 0.029(7) 0.000(7) -0.014(6) -0.019(8) C25H 0.056(9) 0.048(8) 0.061(10) -0.009(7) -0.018(8) -0.013(7) C26H 0.043(7) 0.043(7) 0.028(7) -0.010(6) -0.003(5) -0.017(6) C31H 0.047(8) 0.046(8) 0.026(6) 0.001(6) -0.003(6) -0.026(7) C32H 0.057(8) 0.056(9) 0.025(7) 0.001(6) -0.007(6) -0.033(7) C33H 0.093(12) 0.052(8) 0.026(7) -0.002(6) 0.001(7) -0.045(9) C34H 0.070(10) 0.071(10) 0.031(7) -0.011(7) -0.001(7) -0.049(9) C35H 0.064(10) 0.093(12) 0.050(9) -0.021(8) 0.002(7) -0.058(10) C36H 0.059(9) 0.062(9) 0.041(8) -0.008(7) 0.000(7) -0.037(8) C41H 0.048(8) 0.046(7) 0.029(7) -0.008(6) -0.007(6) -0.029(6) C42H 0.043(8) 0.059(8) 0.051(8) 0.001(7) -0.015(6) -0.036(7) C43H 0.074(10) 0.057(9) 0.053(9) 0.017(7) -0.010(7) -0.051(8) C44H 0.066(9) 0.044(8) 0.036(8) 0.006(6) -0.009(7) -0.026(7) C45H 0.052(8) 0.045(8) 0.028(7) -0.008(6) -0.003(6) -0.024(7) C46H 0.050(8) 0.039(7) 0.038(7) -0.003(6) -0.007(6) -0.021(6) P09 0.051(2) 0.043(2) 0.076(3) -0.0228(19) 0.014(2) -0.0213(18) C11I 0.040(8) 0.043(8) 0.081(11) -0.016(8) 0.008(7) -0.014(7) C12I 0.060(10) 0.048(9) 0.072(10) -0.022(8) 0.006(8) -0.019(8) C13I 0.055(10) 0.064(10) 0.085(12) -0.017(9) 0.026(9) -0.019(8) C14I 0.093(14) 0.071(12) 0.078(12) -0.028(10) 0.025(10) -0.034(11) C15I 0.104(14) 0.053(10) 0.072(11) -0.030(8) 0.025(10) -0.033(10) C16I 0.063(10) 0.053(9) 0.089(12) -0.028(9) 0.012(9) -0.023(8) C21I 0.039(8) 0.048(8) 0.058(9) -0.013(7) 0.006(7) -0.023(7) C22I 0.050(9) 0.055(9) 0.074(11) -0.019(8) 0.008(7) -0.031(8) C23I 0.059(10) 0.064(10) 0.077(11) -0.009(9) 0.009(8) -0.035(8) C24I 0.035(8) 0.041(8) 0.105(13) -0.027(9) 0.011(8) -0.020(7) C25I 0.042(8) 0.050(9) 0.076(11) -0.018(8) 0.003(7) -0.021(7) C26I 0.029(7) 0.041(8) 0.089(11) -0.011(8) -0.011(7) -0.009(6) C31I 0.065(10) 0.046(8) 0.066(10) -0.028(7) 0.024(8) -0.035(8) C32I 0.081(12) 0.049(9) 0.063(10) -0.022(8) 0.007(9) -0.038(9) C33I 0.075(11) 0.062(10) 0.069(11) -0.023(9) 0.004(9) -0.043(9) C34I 0.089(13) 0.070(11) 0.087(13) -0.009(10) -0.013(11) -0.055(11) C35I 0.095(14) 0.098(14) 0.082(13) -0.031(11) 0.031(11) -0.069(13) C36I 0.093(13) 0.069(11) 0.073(12) -0.018(10) 0.030(10) -0.043(10) C41I 0.070(11) 0.040(9) 0.094(13) -0.033(9) 0.009(10) -0.023(8) C42I 0.077(13) 0.075(13) 0.15(2) -0.029(13) -0.012(13) -0.045(11) C43I 0.112(17) 0.079(14) 0.128(19) -0.033(13) -0.030(15) -0.030(13) C44I 0.126(10) 0.127(10) 0.130(10) -0.010(5) -0.011(5) -0.059(6) C45I 0.094(16) 0.128(18) 0.16(2) -0.044(17) 0.043(15) -0.081(15) C46I 0.080(13) 0.092(14) 0.128(17) -0.040(12) 0.028(12) -0.057(12) _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 O11 C111 1.387(13) . ? C111 C112 1.377(16) . ? C111 C116 1.399(16) . ? C112 C113 1.392(18) . ? C112 C11 1.491(18) . ? C113 C114 1.40(2) . ? C114 C115 1.365(19) . ? C114 S11 1.753(15) . ? C115 C116 1.367(16) . ? C116 C18 1.513(16) . ? S11 O111 1.443(9) . ? S11 O114 1.443(9) . ? S11 O116 1.444(9) . ? S11 O113 1.449(9) . ? S11 O112 1.450(9) . ? S11 O115 1.461(9) . ? C11 C126 1.526(17) . ? O12 C121 1.365(15) . ? C121 C126 1.394(18) . ? C121 C122 1.410(18) . ? C122 C123 1.37(2) . ? C122 C12 1.497(18) . ? C123 C124 1.38(2) . ? C124 C125 1.367(19) . ? C124 S12 1.774(17) . ? C125 C126 1.364(19) . ? S12 O124 1.436(11) . ? S12 O125 1.436(11) . ? S12 O126 1.437(11) . ? S12 O123 1.437(11) . ? S12 O122 1.439(11) . ? S12 O121 1.441(11) . ? C12 C136 1.510(17) . ? O13 C131 1.354(13) . ? C131 C136 1.390(17) . ? C131 C132 1.410(16) . ? C132 C133 1.372(15) . ? C132 C13 1.511(16) . ? C133 C134 1.398(18) . ? C134 C135 1.362(18) . ? C134 S13 1.760(13) . ? C135 C136 1.386(17) . ? S13 O132 1.414(8) . ? S13 O131 1.415(8) . ? S13 O133 1.417(8) . ? C13 C146 1.521(16) . ? O14 C141 1.374(13) . ? C141 C142 1.384(15) . ? C141 C146 1.417(16) . ? C142 C143 1.394(15) . ? C142 C14 1.524(15) . ? C143 C144 1.361(16) . ? C144 C145 1.400(16) . ? C144 S14 1.756(12) . ? C145 C146 1.381(15) . ? S14 O141 1.444(7) . ? S14 O142 1.445(7) . ? S14 O143 1.450(7) . ? C14 C156 1.511(16) . ? O15 C151 1.321(13) . ? C151 C152 1.404(16) . ? C151 C156 1.405(16) . ? C152 C153 1.373(16) . ? C152 C15 1.525(16) . ? C153 C154 1.396(17) . ? C154 C155 1.383(16) . ? C154 S15 1.748(13) . ? C155 C156 1.390(16) . ? S15 O153 1.444(7) . ? S15 O151 1.445(7) . ? S15 O152 1.446(7) . ? C15 C166 1.538(16) . ? O16 C161 1.350(12) . ? C161 C166 1.379(16) . ? C161 C162 1.428(16) . ? C162 C163 1.388(15) . ? C162 C16 1.518(15) . ? C163 C164 1.353(16) . ? C164 C165 1.391(16) . ? C164 S16 1.754(12) . ? C165 C166 1.360(15) . ? S16 O161 1.434(7) . ? S16 O162 1.434(7) . ? S16 O163 1.435(7) . ? C16 C176 1.487(15) . ? O17 C171 1.390(13) . ? C171 C172 1.350(15) . ? C171 C176 1.401(15) . ? C172 C173 1.402(15) . ? C172 C17 1.507(15) . ? C173 C174 1.379(15) . ? C174 C175 1.377(15) . ? C174 S17 1.762(12) . ? C175 C176 1.365(15) . ? S17 O171 1.430(7) . ? S17 O172 1.434(7) . ? S17 O173 1.439(7) . ? C17 C186 1.517(15) . ? O18 C181 1.368(12) . ? C181 C182 1.392(15) . ? C181 C186 1.403(15) . ? C182 C183 1.388(16) . ? C182 C18 1.514(15) . ? C183 C184 1.368(16) . ? C184 C185 1.377(16) . ? C184 S18 1.752(12) . ? C185 C186 1.366(16) . ? S18 O181 1.405(9) . ? S18 O182 1.407(9) . ? S18 O186 1.408(9) . ? S18 O184 1.409(9) . ? S18 O185 1.415(9) . ? S18 O183 1.417(9) . ? O182 Yb1 2.44(2) . ? O186 Yb1' 2.394(16) . ? O21 C211 1.392(14) . ? C211 C216 1.370(16) . ? C211 C212 1.388(16) . ? C212 C213 1.383(17) . ? C212 C21 1.509(16) . ? C213 C214 1.363(18) . ? C214 C215 1.384(17) . ? C214 S21 1.751(13) . ? C215 C216 1.402(16) . ? C216 C28 1.514(16) . ? S21 O213 1.410(8) . ? S21 O212 1.411(8) . ? S21 O211 1.412(8) . ? C21 C226 1.516(16) . ? O22 C221 1.377(13) . ? C221 C222 1.384(15) . ? C221 C226 1.384(16) . ? C222 C223 1.388(16) . ? C222 C22 1.516(15) . ? C223 C224 1.347(17) . ? C224 C225 1.356(18) . ? C224 S22 1.759(14) . ? C225 C226 1.382(17) . ? S22 O224 1.393(10) . ? S22 O226 1.393(10) . ? S22 O221 1.396(10) . ? S22 O223 1.398(10) . ? S22 O225 1.399(10) . ? S22 O222 1.406(10) . ? S22 Yb2 3.279(8) . ? O223 Yb2 2.165(19) . ? O224 Yb2' 2.708(18) . ? C22 C236 1.509(15) . ? O23 C231 1.373(12) . ? C231 C232 1.368(15) . ? C231 C236 1.379(15) . ? C232 C233 1.396(16) . ? C232 C23 1.528(15) . ? C233 C234 1.360(16) . ? C234 C235 1.382(16) . ? C234 S23 1.771(13) . ? C235 C236 1.389(15) . ? S23 O231 1.426(8) . ? S23 O233 1.433(8) . ? S23 O232 1.447(8) . ? C23 C246 1.513(16) . ? O24 C241 1.361(13) . ? C241 C242 1.391(15) . ? C241 C246 1.409(15) . ? C242 C243 1.399(17) . ? C242 C24 1.507(16) . ? C243 C244 1.375(18) . ? C244 C245 1.345(17) . ? C244 S24 1.751(14) . ? C245 C246 1.379(16) . ? S24 O242 1.399(10) . ? S24 O243 1.408(10) . ? S24 O241 1.409(10) . ? C24 C256 1.525(16) . ? O25 C251 1.355(13) . ? C251 C256 1.385(16) . ? C251 C252 1.390(15) . ? C252 C253 1.382(16) . ? C252 C25 1.526(16) . ? C253 C254 1.356(17) . ? C254 C255 1.396(17) . ? C254 S25 1.780(12) . ? C255 C256 1.382(15) . ? S25 O252 1.431(7) . ? S25 O251 1.433(7) . ? S25 O253 1.433(7) . ? C25 C266 1.520(17) . ? O26 C261 1.355(12) . ? C261 C266 1.389(16) . ? C261 C262 1.410(16) . ? C262 C263 1.364(16) . ? C262 C26 1.544(17) . ? C263 C264 1.353(18) . ? C264 C265 1.355(18) . ? C264 S26 1.769(13) . ? C265 C266 1.382(16) . ? S26 O266 1.407(7) . ? S26 O261 1.410(8) . ? S26 O265 1.412(8) . ? S26 O263 1.421(7) . ? S26 O264 1.427(8) . ? S26 O262 1.431(8) . ? C26 C276 1.506(17) . ? O27 C271 1.362(14) . ? C271 C272 1.383(17) . ? C271 C276 1.394(17) . ? C272 C273 1.385(17) . ? C272 C27 1.526(18) . ? C273 C274 1.384(16) . ? C274 C275 1.357(17) . ? C274 S27 1.744(12) . ? C275 C276 1.385(17) . ? S27 O271 1.441(7) . ? S27 O273 1.443(6) . ? S27 O272 1.443(7) . ? C27 C286 1.51(2) . ? O28 C281 1.333(17) . ? C281 C286 1.41(2) . ? C281 C282 1.412(18) . ? C282 C283 1.396(18) . ? C282 C28 1.506(15) . ? C283 C284 1.369(18) . ? C284 C285 1.37(2) . ? C284 S28 1.761(16) . ? C285 C286 1.37(2) . ? S28 O281 1.431(10) . ? S28 O283 1.437(10) . ? S28 O285 1.438(10) . ? S28 O284 1.442(10) . ? S28 O282 1.442(10) . ? S28 O286 1.447(10) . ? P01 C41A 1.764(12) . ? P01 C11A 1.785(12) . ? P01 C21A 1.789(13) . ? P01 C31A 1.805(11) . ? C11A C16A 1.372(16) . ? C11A C12A 1.389(16) . ? C12A C13A 1.380(17) . ? C13A C14A 1.390(17) . ? C14A C15A 1.348(17) . ? C15A C16A 1.403(17) . ? C21A C22A 1.385(17) . ? C21A C26A 1.390(17) . ? C22A C23A 1.368(19) . ? C23A C24A 1.35(2) . ? C24A C25A 1.35(2) . ? C25A C26A 1.375(18) . ? C31A C36A 1.372(17) . ? C31A C32A 1.376(16) . ? C32A C33A 1.360(16) . ? C33A C34A 1.37(2) . ? C34A C35A 1.356(19) . ? C35A C36A 1.370(18) . ? C41A C46A 1.398(15) . ? C41A C42A 1.399(16) . ? C42A C43A 1.394(16) . ? C43A C44A 1.396(18) . ? C44A C45A 1.359(18) . ? C45A C46A 1.396(16) . ? P02 C31B 1.772(12) . ? P02 C41B 1.780(13) . ? P02 C11B 1.808(12) . ? P02 C21B 1.813(12) . ? C11B C16B 1.360(16) . ? C11B C12B 1.366(16) . ? C12B C13B 1.369(17) . ? C13B C14B 1.341(17) . ? C14B C15B 1.392(19) . ? C15B C16B 1.350(18) . ? C21B C26B 1.366(15) . ? C21B C22B 1.400(16) . ? C22B C23B 1.369(17) . ? C23B C24B 1.370(18) . ? C24B C25B 1.365(18) . ? C25B C26B 1.385(16) . ? C31B C32B 1.384(17) . ? C31B C36B 1.384(17) . ? C32B C33B 1.388(19) . ? C33B C34B 1.37(2) . ? C34B C35B 1.34(2) . ? C35B C36B 1.384(19) . ? C41B C46B 1.381(17) . ? C41B C42B 1.388(16) . ? C42B C43B 1.397(17) . ? C43B C44B 1.364(18) . ? C44B C45B 1.357(19) . ? C45B C46B 1.395(18) . ? P03 C31C 1.770(12) . ? P03 C41C 1.770(12) . ? P03 C21C 1.789(12) . ? P03 C11C 1.792(13) . ? C11C C12C 1.386(16) . ? C11C C16C 1.397(16) . ? C12C C13C 1.362(17) . ? C13C C14C 1.367(18) . ? C14C C15C 1.381(18) . ? C15C C16C 1.369(18) . ? C21C C22C 1.391(16) . ? C21C C26C 1.413(15) . ? C22C C23C 1.347(16) . ? C23C C24C 1.364(17) . ? C24C C25C 1.368(17) . ? C25C C26C 1.359(16) . ? C31C C36C 1.366(18) . ? C31C C32C 1.389(17) . ? C32C C33C 1.376(18) . ? C33C C34C 1.36(2) . ? C34C C35C 1.38(2) . ? C35C C36C 1.416(18) . ? C41C C46C 1.382(17) . ? C41C C42C 1.388(17) . ? C42C C43C 1.37(2) . ? C43C C44C 1.36(2) . ? C44C C45C 1.347(19) . ? C45C C46C 1.351(18) . ? P04 C31D 1.763(13) . ? P04 C11D 1.774(13) . ? P04 C41D 1.788(13) . ? P04 C21D 1.808(12) . ? C11D C16D 1.377(18) . ? C11D C12D 1.387(16) . ? C12D C13D 1.352(17) . ? C13D C14D 1.353(19) . ? C14D C15D 1.38(2) . ? C15D C16D 1.391(18) . ? C21D C22D 1.372(16) . ? C21D C26D 1.376(16) . ? C22D C23D 1.396(17) . ? C23D C24D 1.384(17) . ? C24D C25D 1.374(18) . ? C25D C26D 1.366(16) . ? C31D C36D 1.371(16) . ? C31D C32D 1.378(18) . ? C32D C33D 1.38(2) . ? C33D C34D 1.35(2) . ? C34D C35D 1.39(2) . ? C35D C36D 1.386(19) . ? C41D C42D 1.381(18) . ? C41D C46D 1.392(17) . ? C42D C43D 1.389(18) . ? C43D C44D 1.355(19) . ? C44D C45D 1.357(19) . ? C45D C46D 1.371(18) . ? P05 C21E 1.763(13) . ? P05 C31E 1.779(12) . ? P05 C41E 1.795(14) . ? P05 C11E 1.801(12) . ? C11E C16E 1.353(16) . ? C11E C12E 1.400(17) . ? C12E C13E 1.376(19) . ? C13E C14E 1.352(19) . ? C14E C15E 1.359(18) . ? C15E C16E 1.401(17) . ? C21E C26E 1.371(17) . ? C21E C22E 1.402(17) . ? C22E C23E 1.347(18) . ? C23E C24E 1.39(2) . ? C24E C25E 1.35(2) . ? C25E C26E 1.398(19) . ? C31E C32E 1.368(17) . ? C31E C36E 1.386(16) . ? C32E C33E 1.415(18) . ? C33E C34E 1.359(19) . ? C34E C35E 1.348(19) . ? C35E C36E 1.365(17) . ? C41E C46E 1.361(19) . ? C41E C42E 1.38(2) . ? C42E C43E 1.38(2) . ? C43E C44E 1.35(2) . ? C44E C45E 1.36(2) . ? C45E C46E 1.42(2) . ? P06 C41F 1.787(13) . ? P06 C21F 1.792(12) . ? P06 C11F 1.794(11) . ? P06 C31F 1.801(13) . ? C11F C12F 1.370(16) . ? C11F C16F 1.386(15) . ? C12F C13F 1.386(17) . ? C13F C14F 1.354(17) . ? C14F C15F 1.354(17) . ? C15F C16F 1.389(16) . ? C21F C26F 1.377(16) . ? C21F C22F 1.404(17) . ? C22F C23F 1.365(17) . ? C23F C24F 1.330(18) . ? C24F C25F 1.381(19) . ? C25F C26F 1.398(18) . ? C31F C32F 1.375(17) . ? C31F C36F 1.378(17) . ? C32F C33F 1.371(19) . ? C33F C34F 1.374(19) . ? C34F C35F 1.339(19) . ? C35F C36F 1.392(19) . ? C41F C46F 1.378(17) . ? C41F C42F 1.379(17) . ? C42F C43F 1.391(18) . ? C43F C44F 1.37(2) . ? C44F C45F 1.361(19) . ? C45F C46F 1.401(18) . ? P07 C21G 1.772(12) . ? P07 C41G 1.775(12) . ? P07 C11G 1.776(12) . ? P07 C31G 1.799(12) . ? C11G C12G 1.388(16) . ? C11G C16G 1.399(16) . ? C12G C13G 1.361(17) . ? C13G C14G 1.36(2) . ? C14G C15G 1.407(19) . ? C15G C16G 1.351(17) . ? C21G C22G 1.381(16) . ? C21G C26G 1.404(16) . ? C22G C23G 1.381(18) . ? C23G C24G 1.322(17) . ? C24G C25G 1.364(17) . ? C25G C26G 1.378(16) . ? C31G C32G 1.379(15) . ? C31G C36G 1.413(16) . ? C32G C33G 1.377(16) . ? C33G C34G 1.377(17) . ? C34G C35G 1.376(17) . ? C35G C36G 1.351(16) . ? C41G C46G 1.373(15) . ? C41G C42G 1.387(16) . ? C42G C43G 1.375(17) . ? C43G C44G 1.378(17) . ? C44G C45G 1.366(16) . ? C45G C46G 1.386(15) . ? P08 C41H 1.771(12) . ? P08 C11H 1.778(12) . ? P08 C31H 1.794(12) . ? P08 C21H 1.797(11) . ? C11H C12H 1.386(16) . ? C11H C16H 1.390(17) . ? C12H C13H 1.349(17) . ? C13H C14H 1.344(18) . ? C14H C15H 1.37(2) . ? C15H C16H 1.360(19) . ? C21H C26H 1.344(15) . ? C21H C22H 1.386(16) . ? C22H C23H 1.399(17) . ? C23H C24H 1.366(18) . ? C24H C25H 1.378(18) . ? C25H C26H 1.394(17) . ? C31H C32H 1.365(16) . ? C31H C36H 1.400(17) . ? C32H C33H 1.426(17) . ? C33H C34H 1.361(18) . ? C34H C35H 1.384(19) . ? C35H C36H 1.387(17) . ? C41H C42H 1.382(15) . ? C41H C46H 1.403(15) . ? C42H C43H 1.378(16) . ? C43H C44H 1.365(17) . ? C44H C45H 1.360(16) . ? C45H C46H 1.356(16) . ? P09 C11I 1.761(14) . ? P09 C21I 1.792(13) . ? P09 C31I 1.790(16) . ? P09 C41I 1.813(17) . ? C11I C12I 1.394(18) . ? C11I C16I 1.395(19) . ? C12I C13I 1.391(18) . ? C13I C14I 1.35(2) . ? C14I C15I 1.35(2) . ? C15I C16I 1.378(19) . ? C21I C22I 1.332(18) . ? C21I C26I 1.403(18) . ? C22I C23I 1.382(18) . ? C23I C24I 1.375(19) . ? C24I C25I 1.372(19) . ? C25I C26I 1.373(17) . ? C31I C36I 1.354(18) . ? C31I C32I 1.384(19) . ? C32I C33I 1.348(19) . ? C33I C34I 1.36(2) . ? C34I C35I 1.38(2) . ? C35I C36I 1.41(2) . ? C41I C46I 1.34(2) . ? C41I C42I 1.35(2) . ? C42I C43I 1.40(2) . ? C43I C44I 1.33(3) . ? C44I C45I 1.26(3) . ? C45I C46I 1.42(3) . ? O16W Yb3 1.042(15) 2_665 ? O16W Yb3' 2.346(18) 2_665 ? O61W O85' 1.46(4) 1_545 ? O69W Yb3 2.28(3) 2_665 ? O69W Yb3' 2.61(3) 2_665 ? Yb1 O79W 2.11(3) . ? Yb1 O75W 2.36(2) . ? Yb1 O79W 2.39(3) 2_565 ? Yb1 O78W 2.38(3) . ? Yb1 O77W 2.42(2) . ? Yb1 O76W 2.43(2) . ? Yb1 Yb1 3.026(7) 2_565 ? O79W Yb1 2.39(3) 2_565 ? Yb2 O82W 2.18(3) . ? Yb2 O80W 2.20(4) 2_666 ? Yb2 O80W 2.34(4) . ? Yb2 O81W 2.49(4) . ? Yb2 O83W 2.70(2) . ? Yb2 Yb2 3.436(19) 2_666 ? O80W Yb2 2.20(4) 2_666 ? Yb3 O16W 1.042(15) 2_665 ? Yb3 O69W 2.28(3) 2_665 ? Yb1' O75' 1.49(2) 2_565 ? Yb1' O77' 1.54(4) 2_565 ? Yb1' Yb1' 1.607(16) 2_565 ? Yb1' O77' 2.17(4) . ? Yb1' O76' 2.41(3) . ? Yb1' O75' 2.50(2) . ? O75' Yb1' 1.49(2) 2_565 ? O77' Yb1' 1.54(4) 2_565 ? Yb2' O78' 0.609(17) 2_666 ? Yb2' O80' 1.91(3) . ? Yb2' O78' 2.263(19) . ? Yb2' Yb2' 2.64(2) 2_666 ? O78' Yb2' 0.609(17) 2_666 ? Yb3' O16W 2.346(18) 2_665 ? Yb3' O69W 2.61(3) 2_665 ? O85' O61W 1.46(4) 1_565 ? Yb4 O92' 2.10(3) . ? Yb4 O94' 2.21(4) . ? Yb4 O91' 2.37(3) . ? Yb4 O90' 2.39(4) . ? Yb4 O93' 2.40(3) . ? 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 C112 C111 O11 122.1(11) . . ? C112 C111 C116 121.2(11) . . ? O11 C111 C116 116.7(10) . . ? C111 C112 C113 117.3(13) . . ? C111 C112 C11 122.9(12) . . ? C113 C112 C11 119.7(13) . . ? C112 C113 C114 122.0(14) . . ? C115 C114 C113 118.6(13) . . ? C115 C114 S11 119.5(13) . . ? C113 C114 S11 121.7(13) . . ? C114 C115 C116 121.1(14) . . ? C115 C116 C111 119.6(12) . . ? C115 C116 C18 117.7(12) . . ? C111 C116 C18 122.5(11) . . ? O111 S11 O114 76.0(8) . . ? O111 S11 O116 128.0(14) . . ? O114 S11 O116 112.5(5) . . ? O111 S11 O113 112.1(5) . . ? O114 S11 O113 37.3(8) . . ? O116 S11 O113 82.8(9) . . ? O111 S11 O112 111.9(5) . . ? O114 S11 O112 136.6(12) . . ? O116 S11 O112 28.4(9) . . ? O113 S11 O112 111.0(5) . . ? O111 S11 O115 34.8(8) . . ? O114 S11 O115 110.8(5) . . ? O116 S11 O115 110.9(5) . . ? O113 S11 O115 145.9(10) . . ? O112 S11 O115 85.5(9) . . ? O111 S11 C114 114.7(11) . . ? O114 S11 C114 110.4(10) . . ? O116 S11 C114 109.6(10) . . ? O113 S11 C114 102.1(11) . . ? O112 S11 C114 104.5(10) . . ? O115 S11 C114 102.1(11) . . ? C112 C11 C126 113.7(11) . . ? O12 C121 C126 118.0(12) . . ? O12 C121 C122 120.4(13) . . ? C126 C121 C122 121.6(14) . . ? C123 C122 C121 116.8(13) . . ? C123 C122 C12 120.8(13) . . ? C121 C122 C12 122.4(14) . . ? C122 C123 C124 121.2(14) . . ? C125 C124 C123 121.2(15) . . ? C125 C124 S12 119.3(13) . . ? C123 C124 S12 119.4(12) . . ? C126 C125 C124 119.7(14) . . ? C125 C126 C121 119.2(13) . . ? C125 C126 C11 120.3(13) . . ? C121 C126 C11 120.4(14) . . ? O124 S12 O125 112.9(6) . . ? O124 S12 O126 112.9(6) . . ? O125 S12 O126 112.8(6) . . ? O124 S12 O123 149.5(19) . . ? O125 S12 O123 65.8(11) . . ? O126 S12 O123 49.9(10) . . ? O124 S12 O122 63.6(11) . . ? O125 S12 O122 50.1(11) . . ? O126 S12 O122 142.4(15) . . ? O123 S12 O122 112.6(6) . . ? O124 S12 O121 51.8(10) . . ? O125 S12 O121 149(2) . . ? O126 S12 O121 63.7(10) . . ? O123 S12 O121 112.5(6) . . ? O122 S12 O121 112.1(6) . . ? O124 S12 C124 103.0(15) . . ? O125 S12 C124 106.5(18) . . ? O126 S12 C124 108.1(13) . . ? O123 S12 C124 106.5(13) . . ? O122 S12 C124 109.1(10) . . ? O121 S12 C124 103.4(13) . . ? C122 C12 C136 116.9(11) . . ? O13 C131 C136 115.9(11) . . ? O13 C131 C132 122.6(11) . . ? C136 C131 C132 121.4(11) . . ? C133 C132 C131 118.8(12) . . ? C133 C132 C13 121.0(11) . . ? C131 C132 C13 120.1(10) . . ? C132 C133 C134 120.0(12) . . ? C135 C134 C133 120.3(12) . . ? C135 C134 S13 121.0(11) . . ? C133 C134 S13 118.8(10) . . ? C134 C135 C136 121.7(12) . . ? C135 C136 C131 117.7(12) . . ? C135 C136 C12 125.1(12) . . ? C131 C136 C12 117.2(11) . . ? O132 S13 O131 112.3(4) . . ? O132 S13 O133 112.1(4) . . ? O131 S13 O133 112.1(4) . . ? O132 S13 C134 106.0(8) . . ? O131 S13 C134 108.1(7) . . ? O133 S13 C134 105.8(7) . . ? C132 C13 C146 113.9(10) . . ? O14 C141 C142 122.7(10) . . ? O14 C141 C146 116.2(10) . . ? C142 C141 C146 121.0(10) . . ? C141 C142 C143 117.7(11) . . ? C141 C142 C14 122.6(10) . . ? C143 C142 C14 119.7(10) . . ? C144 C143 C142 123.0(11) . . ? C143 C144 C145 118.6(11) . . ? C143 C144 S14 123.0(10) . . ? C145 C144 S14 118.3(10) . . ? C146 C145 C144 121.1(11) . . ? C145 C146 C141 118.5(11) . . ? C145 C146 C13 120.3(11) . . ? C141 C146 C13 121.2(10) . . ? O141 S14 O142 112.7(4) . . ? O141 S14 O143 112.3(4) . . ? O142 S14 O143 112.5(4) . . ? O141 S14 C144 105.6(7) . . ? O142 S14 C144 105.9(6) . . ? O143 S14 C144 107.3(7) . . ? C156 C14 C142 117.9(9) . . ? O15 C151 C152 121.3(11) . . ? O15 C151 C156 118.9(11) . . ? C152 C151 C156 119.8(11) . . ? C153 C152 C151 119.9(12) . . ? C153 C152 C15 119.8(11) . . ? C151 C152 C15 120.2(11) . . ? C152 C153 C154 120.9(12) . . ? C155 C154 C153 119.1(12) . . ? C155 C154 S15 122.1(10) . . ? C153 C154 S15 118.8(10) . . ? C156 C155 C154 121.5(12) . . ? C155 C156 C151 118.8(11) . . ? C155 C156 C14 121.1(11) . . ? C151 C156 C14 120.1(10) . . ? O153 S15 O151 112.5(4) . . ? O153 S15 O152 112.5(3) . . ? O151 S15 O152 112.4(3) . . ? O153 S15 C154 106.0(6) . . ? O151 S15 C154 106.2(6) . . ? O152 S15 C154 106.5(6) . . ? C152 C15 C166 115.6(10) . . ? O16 C161 C166 124.4(10) . . ? O16 C161 C162 115.8(10) . . ? C166 C161 C162 119.8(10) . . ? C163 C162 C161 117.9(11) . . ? C163 C162 C16 120.5(11) . . ? C161 C162 C16 121.6(10) . . ? C164 C163 C162 122.1(12) . . ? C163 C164 C165 118.7(11) . . ? C163 C164 S16 119.9(10) . . ? C165 C164 S16 121.4(10) . . ? C166 C165 C164 122.1(12) . . ? C165 C166 C161 119.5(11) . . ? C165 C166 C15 119.6(11) . . ? C161 C166 C15 120.8(10) . . ? O161 S16 O162 112.7(4) . . ? O161 S16 O163 112.5(4) . . ? O162 S16 O163 112.5(4) . . ? O161 S16 C164 105.7(7) . . ? O162 S16 C164 107.0(6) . . ? O163 S16 C164 105.7(6) . . ? C176 C16 C162 113.1(9) . . ? C172 C171 O17 118.0(9) . . ? C172 C171 C176 122.9(10) . . ? O17 C171 C176 119.1(10) . . ? C171 C172 C173 118.8(10) . . ? C171 C172 C17 119.5(10) . . ? C173 C172 C17 121.5(10) . . ? C174 C173 C172 119.4(11) . . ? C175 C174 C173 119.7(11) . . ? C175 C174 S17 120.2(9) . . ? C173 C174 S17 120.1(9) . . ? C176 C175 C174 122.3(10) . . ? C175 C176 C171 116.7(10) . . ? C175 C176 C16 120.8(10) . . ? C171 C176 C16 122.5(10) . . ? O171 S17 O172 112.6(4) . . ? O171 S17 O173 112.1(4) . . ? O172 S17 O173 111.7(4) . . ? O171 S17 C174 106.9(6) . . ? O172 S17 C174 107.2(6) . . ? O173 S17 C174 105.7(7) . . ? C172 C17 C186 119.1(10) . . ? O18 C181 C182 120.6(10) . . ? O18 C181 C186 118.0(10) . . ? C182 C181 C186 121.4(10) . . ? C183 C182 C181 118.1(10) . . ? C183 C182 C18 119.7(11) . . ? C181 C182 C18 122.1(10) . . ? C184 C183 C182 120.9(11) . . ? C183 C184 C185 119.7(11) . . ? C183 C184 S18 120.1(10) . . ? C185 C184 S18 120.2(9) . . ? C186 C185 C184 122.1(11) . . ? C185 C186 C181 117.5(11) . . ? C185 C186 C17 123.9(11) . . ? C181 C186 C17 118.5(10) . . ? O181 S18 O182 113.0(5) . . ? O181 S18 O186 135.2(12) . . ? O182 S18 O186 64.0(9) . . ? O181 S18 O184 39.0(7) . . ? O182 S18 O184 140.4(13) . . ? O186 S18 O184 112.7(5) . . ? O181 S18 O185 73.1(8) . . ? O182 S18 O185 48.9(8) . . ? O186 S18 O185 112.0(5) . . ? O184 S18 O185 111.9(5) . . ? O181 S18 O183 111.9(5) . . ? O182 S18 O183 111.8(5) . . ? O186 S18 O183 47.9(9) . . ? O184 S18 O183 74.3(8) . . ? O185 S18 O183 157.1(14) . . ? O181 S18 C184 110.6(8) . . ? O182 S18 C184 108.7(12) . . ? O186 S18 C184 112.3(10) . . ? O184 S18 C184 108.4(9) . . ? O185 S18 C184 98.7(11) . . ? O183 S18 C184 100.1(13) . . ? S18 O182 Yb1 130.8(15) . . ? S18 O186 Yb1' 143.9(13) . . ? C116 C18 C182 112.1(9) . . ? C216 C211 C212 121.6(12) . . ? C216 C211 O21 121.9(11) . . ? C212 C211 O21 116.5(10) . . ? C213 C212 C211 118.1(12) . . ? C213 C212 C21 120.6(11) . . ? C211 C212 C21 121.3(11) . . ? C214 C213 C212 121.9(12) . . ? C213 C214 C215 119.4(12) . . ? C213 C214 S21 121.1(10) . . ? C215 C214 S21 119.4(10) . . ? C214 C215 C216 120.1(12) . . ? C211 C216 C215 118.9(12) . . ? C211 C216 C28 122.4(11) . . ? C215 C216 C28 118.7(11) . . ? O213 S21 O212 112.6(4) . . ? O213 S21 O211 112.3(4) . . ? O212 S21 O211 112.3(4) . . ? O213 S21 C214 103.8(8) . . ? O212 S21 C214 107.3(7) . . ? O211 S21 C214 108.0(8) . . ? C212 C21 C226 112.8(10) . . ? O22 C221 C222 116.9(10) . . ? O22 C221 C226 121.3(10) . . ? C222 C221 C226 121.8(11) . . ? C221 C222 C223 117.2(11) . . ? C221 C222 C22 120.5(11) . . ? C223 C222 C22 122.3(11) . . ? C224 C223 C222 121.4(12) . . ? C223 C224 C225 121.0(13) . . ? C223 C224 S22 119.1(11) . . ? C225 C224 S22 119.8(10) . . ? C224 C225 C226 120.3(12) . . ? C225 C226 C221 118.3(11) . . ? C225 C226 C21 119.0(11) . . ? C221 C226 C21 122.7(11) . . ? O224 S22 O226 111.9(6) . . ? O224 S22 O221 132.2(15) . . ? O226 S22 O221 44.4(9) . . ? O224 S22 O223 49.7(9) . . ? O226 S22 O223 134.4(15) . . ? O221 S22 O223 111.3(6) . . ? O224 S22 O225 111.2(6) . . ? O226 S22 O225 111.2(6) . . ? O221 S22 O225 66.9(9) . . ? O223 S22 O225 61.7(8) . . ? O224 S22 O222 60.5(8) . . ? O226 S22 O222 66.3(8) . . ? O221 S22 O222 110.1(5) . . ? O223 S22 O222 110.0(6) . . ? O225 S22 O222 166.8(15) . . ? O224 S22 C224 111.7(11) . . ? O226 S22 C224 109.3(11) . . ? O221 S22 C224 115.5(11) . . ? O223 S22 C224 116.3(11) . . ? O225 S22 C224 101.0(12) . . ? O222 S22 C224 91.9(12) . . ? O224 S22 Yb2 34.2(9) . . ? O226 S22 Yb2 109.5(9) . . ? O221 S22 Yb2 105.2(9) . . ? O223 S22 Yb2 29.0(9) . . ? O225 S22 Yb2 81.7(9) . . ? O222 S22 Yb2 87.0(9) . . ? C224 S22 Yb2 136.9(5) . . ? S22 O223 Yb2 132.8(14) . . ? S22 O224 Yb2' 130.2(12) . . ? C236 C22 C222 116.1(9) . . ? C232 C231 O23 119.6(10) . . ? C232 C231 C236 123.3(10) . . ? O23 C231 C236 117.2(10) . . ? C231 C232 C233 117.5(10) . . ? C231 C232 C23 124.0(10) . . ? C233 C232 C23 118.4(10) . . ? C234 C233 C232 121.0(11) . . ? C233 C234 C235 120.0(11) . . ? C233 C234 S23 122.6(10) . . ? C235 C234 S23 117.3(9) . . ? C234 C235 C236 120.7(11) . . ? C231 C236 C235 117.4(10) . . ? C231 C236 C22 120.8(10) . . ? C235 C236 C22 121.6(10) . . ? O231 S23 O233 113.0(4) . . ? O231 S23 O232 111.5(4) . . ? O233 S23 O232 110.8(4) . . ? O231 S23 C234 109.1(8) . . ? O233 S23 C234 105.7(7) . . ? O232 S23 C234 106.3(8) . . ? C246 C23 C232 112.7(9) . . ? O24 C241 C242 122.0(10) . . ? O24 C241 C246 117.0(10) . . ? C242 C241 C246 121.0(11) . . ? C241 C242 C243 117.5(11) . . ? C241 C242 C24 122.7(11) . . ? C243 C242 C24 119.7(11) . . ? C244 C243 C242 121.7(12) . . ? C245 C244 C243 119.3(13) . . ? C245 C244 S24 119.9(11) . . ? C243 C244 S24 120.7(11) . . ? C244 C245 C246 122.6(12) . . ? C245 C246 C241 117.9(11) . . ? C245 C246 C23 121.1(11) . . ? C241 C246 C23 120.9(10) . . ? O242 S24 O243 112.3(5) . . ? O242 S24 O241 112.0(5) . . ? O243 S24 O241 111.1(5) . . ? O242 S24 C244 106.3(10) . . ? O243 S24 C244 109.2(8) . . ? O241 S24 C244 105.6(10) . . ? C242 C24 C256 116.1(10) . . ? O25 C251 C256 120.6(10) . . ? O25 C251 C252 119.2(11) . . ? C256 C251 C252 120.1(11) . . ? C253 C252 C251 119.9(11) . . ? C253 C252 C25 120.2(11) . . ? C251 C252 C25 119.9(10) . . ? C254 C253 C252 120.0(11) . . ? C253 C254 C255 120.6(11) . . ? C253 C254 S25 121.2(10) . . ? C255 C254 S25 118.1(11) . . ? C256 C255 C254 119.8(12) . . ? C255 C256 C251 119.3(11) . . ? C255 C256 C24 119.7(11) . . ? C251 C256 C24 120.7(10) . . ? O252 S25 O251 112.8(4) . . ? O252 S25 O253 112.7(4) . . ? O251 S25 O253 112.5(4) . . ? O252 S25 C254 107.1(6) . . ? O251 S25 C254 105.9(7) . . ? O253 S25 C254 105.2(6) . . ? C266 C25 C252 115.1(10) . . ? O26 C261 C266 122.6(10) . . ? O26 C261 C262 117.0(10) . . ? C266 C261 C262 120.4(11) . . ? C263 C262 C261 117.5(12) . . ? C263 C262 C26 122.1(11) . . ? C261 C262 C26 120.4(10) . . ? C264 C263 C262 122.9(12) . . ? C263 C264 C265 119.1(12) . . ? C263 C264 S26 121.4(11) . . ? C265 C264 S26 119.4(11) . . ? C264 C265 C266 121.9(13) . . ? C265 C266 C261 118.0(12) . . ? C265 C266 C25 119.8(11) . . ? C261 C266 C25 122.1(10) . . ? O266 S26 O261 129.5(10) . . ? O266 S26 O265 114.0(5) . . ? O261 S26 O265 65.9(8) . . ? O266 S26 O263 30.2(6) . . ? O261 S26 O263 112.8(5) . . ? O265 S26 O263 135.8(10) . . ? O266 S26 O264 112.1(5) . . ? O261 S26 O264 45.8(8) . . ? O265 S26 O264 111.6(5) . . ? O263 S26 O264 82.9(7) . . ? O266 S26 O262 80.5(7) . . ? O261 S26 O262 111.6(5) . . ? O265 S26 O262 46.2(7) . . ? O263 S26 O262 110.6(5) . . ? O264 S26 O262 157.5(10) . . ? O266 S26 C264 110.0(8) . . ? O261 S26 C264 116.3(10) . . ? O265 S26 C264 112.1(9) . . ? O263 S26 C264 107.3(7) . . ? O264 S26 C264 95.7(11) . . ? O262 S26 C264 97.2(11) . . ? C276 C26 C262 115.3(10) . . ? O27 C271 C272 116.6(11) . . ? O27 C271 C276 121.2(12) . . ? C272 C271 C276 122.1(12) . . ? C273 C272 C271 118.4(12) . . ? C273 C272 C27 125.4(13) . . ? C271 C272 C27 116.3(12) . . ? C272 C273 C274 120.8(13) . . ? C275 C274 C273 119.1(12) . . ? C275 C274 S27 121.9(10) . . ? C273 C274 S27 119.0(10) . . ? C274 C275 C276 122.9(12) . . ? C275 C276 C271 116.7(12) . . ? C275 C276 C26 120.9(11) . . ? C271 C276 C26 122.4(11) . . ? O271 S27 O273 112.1(3) . . ? O271 S27 O272 112.1(4) . . ? O273 S27 O272 111.9(3) . . ? O271 S27 C274 106.5(6) . . ? O273 S27 C274 106.7(5) . . ? O272 S27 C274 107.1(6) . . ? C286 C27 C272 115.9(12) . . ? O28 C281 C286 117.3(14) . . ? O28 C281 C282 124.0(12) . . ? C286 C281 C282 118.7(15) . . ? C283 C282 C281 118.8(12) . . ? C283 C282 C28 117.9(11) . . ? C281 C282 C28 123.2(12) . . ? C284 C283 C282 121.2(14) . . ? C285 C284 C283 120.2(16) . . ? C285 C284 S28 120.3(13) . . ? C283 C284 S28 119.5(14) . . ? C284 C285 C286 121.1(14) . . ? C285 C286 C281 120.0(15) . . ? C285 C286 C27 120.4(16) . . ? C281 C286 C27 119.3(17) . . ? O281 S28 O283 112.9(5) . . ? O281 S28 O285 138.7(14) . . ? O283 S28 O285 54.3(8) . . ? O281 S28 O284 51.9(8) . . ? O283 S28 O284 143.7(14) . . ? O285 S28 O284 111.9(5) . . ? O281 S28 O282 112.3(5) . . ? O283 S28 O282 111.7(5) . . ? O285 S28 O282 57.8(8) . . ? O284 S28 O282 61.8(8) . . ? O281 S28 O286 59.8(8) . . ? O283 S28 O286 59.2(8) . . ? O285 S28 O286 111.4(5) . . ? O284 S28 O286 110.9(5) . . ? O282 S28 O286 156.1(15) . . ? O281 S28 C284 110.7(9) . . ? O283 S28 C284 108.4(10) . . ? O285 S28 C284 110.6(12) . . ? O284 S28 C284 107.9(11) . . ? O282 S28 C284 100.1(11) . . ? O286 S28 C284 103.8(12) . . ? C282 C28 C216 113.9(9) . . ? C41A P01 C11A 111.4(5) . . ? C41A P01 C21A 111.0(6) . . ? C11A P01 C21A 108.4(6) . . ? C41A P01 C31A 107.4(6) . . ? C11A P01 C31A 108.7(5) . . ? C21A P01 C31A 109.9(6) . . ? C16A C11A C12A 118.7(12) . . ? C16A C11A P01 121.5(10) . . ? C12A C11A P01 119.8(9) . . ? C13A C12A C11A 119.9(12) . . ? C12A C13A C14A 120.8(12) . . ? C15A C14A C13A 119.6(13) . . ? C14A C15A C16A 120.0(12) . . ? C11A C16A C15A 121.0(12) . . ? C22A C21A C26A 118.7(13) . . ? C22A C21A P01 121.0(11) . . ? C26A C21A P01 120.3(10) . . ? C23A C22A C21A 120.2(15) . . ? C24A C23A C22A 120.3(16) . . ? C25A C24A C23A 120.7(15) . . ? C24A C25A C26A 120.9(15) . . ? C25A C26A C21A 119.2(14) . . ? C36A C31A C32A 120.5(11) . . ? C36A C31A P01 118.7(9) . . ? C32A C31A P01 120.8(10) . . ? C33A C32A C31A 119.2(13) . . ? C32A C33A C34A 120.1(13) . . ? C35A C34A C33A 120.7(13) . . ? C34A C35A C36A 119.9(14) . . ? C35A C36A C31A 119.5(13) . . ? C46A C41A C42A 119.4(11) . . ? C46A C41A P01 121.3(10) . . ? C42A C41A P01 119.2(9) . . ? C43A C42A C41A 120.9(12) . . ? C42A C43A C44A 118.4(13) . . ? C45A C44A C43A 121.3(12) . . ? C44A C45A C46A 120.9(12) . . ? C45A C46A C41A 119.2(12) . . ? C31B P02 C41B 110.0(6) . . ? C31B P02 C11B 109.0(6) . . ? C41B P02 C11B 110.8(6) . . ? C31B P02 C21B 109.0(6) . . ? C41B P02 C21B 109.6(6) . . ? C11B P02 C21B 108.4(5) . . ? C16B C11B C12B 118.1(12) . . ? C16B C11B P02 122.8(10) . . ? C12B C11B P02 119.1(9) . . ? C11B C12B C13B 121.1(12) . . ? C14B C13B C12B 120.4(13) . . ? C13B C14B C15B 119.1(13) . . ? C16B C15B C14B 119.7(14) . . ? C15B C16B C11B 121.6(14) . . ? C26B C21B C22B 120.6(12) . . ? C26B C21B P02 120.7(10) . . ? C22B C21B P02 118.6(9) . . ? C23B C22B C21B 118.3(12) . . ? C22B C23B C24B 121.0(13) . . ? C25B C24B C23B 120.5(13) . . ? C24B C25B C26B 119.7(12) . . ? C21B C26B C25B 119.8(12) . . ? C32B C31B C36B 118.6(12) . . ? C32B C31B P02 121.0(10) . . ? C36B C31B P02 120.4(10) . . ? C31B C32B C33B 120.3(14) . . ? C34B C33B C32B 119.1(14) . . ? C35B C34B C33B 121.6(14) . . ? C34B C35B C36B 119.9(15) . . ? C35B C36B C31B 120.4(14) . . ? C46B C41B C42B 118.5(12) . . ? C46B C41B P02 119.7(9) . . ? C42B C41B P02 121.8(10) . . ? C41B C42B C43B 120.5(13) . . ? C44B C43B C42B 119.9(13) . . ? C45B C44B C43B 120.2(13) . . ? C44B C45B C46B 120.8(14) . . ? C41B C46B C45B 120.1(13) . . ? C31C P03 C41C 110.4(6) . . ? C31C P03 C21C 108.3(5) . . ? C41C P03 C21C 108.6(6) . . ? C31C P03 C11C 108.0(6) . . ? C41C P03 C11C 110.2(5) . . ? C21C P03 C11C 111.4(5) . . ? C12C C11C C16C 119.1(12) . . ? C12C C11C P03 122.3(9) . . ? C16C C11C P03 118.6(10) . . ? C13C C12C C11C 120.1(12) . . ? C12C C13C C14C 121.1(13) . . ? C13C C14C C15C 119.4(13) . . ? C16C C15C C14C 120.6(13) . . ? C15C C16C C11C 119.6(13) . . ? C22C C21C C26C 118.1(11) . . ? C22C C21C P03 120.1(9) . . ? C26C C21C P03 121.6(9) . . ? C23C C22C C21C 122.1(12) . . ? C22C C23C C24C 118.8(12) . . ? C23C C24C C25C 121.2(12) . . ? C26C C25C C24C 121.1(12) . . ? C25C C26C C21C 118.7(11) . . ? C36C C31C C32C 119.6(12) . . ? C36C C31C P03 119.8(10) . . ? C32C C31C P03 120.4(10) . . ? C33C C32C C31C 121.7(15) . . ? C34C C33C C32C 117.9(16) . . ? C33C C34C C35C 122.8(15) . . ? C34C C35C C36C 118.2(15) . . ? C31C C36C C35C 119.7(15) . . ? C46C C41C C42C 117.2(12) . . ? C46C C41C P03 122.8(9) . . ? C42C C41C P03 119.9(10) . . ? C43C C42C C41C 121.2(14) . . ? C44C C43C C42C 119.0(15) . . ? C45C C44C C43C 120.7(15) . . ? C44C C45C C46C 120.6(14) . . ? C45C C46C C41C 121.2(13) . . ? C31D P04 C11D 111.7(6) . . ? C31D P04 C41D 108.8(6) . . ? C11D P04 C41D 107.7(6) . . ? C31D P04 C21D 108.3(6) . . ? C11D P04 C21D 108.3(6) . . ? C41D P04 C21D 112.0(6) . . ? C16D C11D C12D 118.6(12) . . ? C16D C11D P04 119.0(10) . . ? C12D C11D P04 122.4(10) . . ? C13D C12D C11D 121.3(13) . . ? C12D C13D C14D 120.6(14) . . ? C13D C14D C15D 119.8(13) . . ? C14D C15D C16D 119.9(15) . . ? C11D C16D C15D 119.7(14) . . ? C22D C21D C26D 120.2(11) . . ? C22D C21D P04 120.4(10) . . ? C26D C21D P04 119.3(10) . . ? C21D C22D C23D 119.6(12) . . ? C24D C23D C22D 120.3(12) . . ? C25D C24D C23D 118.4(12) . . ? C26D C25D C24D 121.8(13) . . ? C25D C26D C21D 119.7(12) . . ? C36D C31D C32D 119.1(13) . . ? C36D C31D P04 120.6(10) . . ? C32D C31D P04 120.2(10) . . ? C33D C32D C31D 119.9(14) . . ? C34D C33D C32D 120.7(16) . . ? C33D C34D C35D 121.2(15) . . ? C36D C35D C34D 117.5(14) . . ? C31D C36D C35D 121.6(14) . . ? C42D C41D C46D 119.8(12) . . ? C42D C41D P04 119.3(9) . . ? C46D C41D P04 120.9(11) . . ? C41D C42D C43D 118.3(13) . . ? C44D C43D C42D 121.3(15) . . ? C45D C44D C43D 120.5(14) . . ? C44D C45D C46D 120.1(14) . . ? C45D C46D C41D 120.0(14) . . ? C21E P05 C31E 110.5(6) . . ? C21E P05 C41E 111.3(6) . . ? C31E P05 C41E 108.4(6) . . ? C21E P05 C11E 108.1(5) . . ? C31E P05 C11E 108.5(6) . . ? C41E P05 C11E 110.0(6) . . ? C16E C11E C12E 120.2(12) . . ? C16E C11E P05 122.1(10) . . ? C12E C11E P05 117.7(10) . . ? C13E C12E C11E 119.0(13) . . ? C14E C13E C12E 120.7(13) . . ? C13E C14E C15E 120.6(13) . . ? C14E C15E C16E 120.0(14) . . ? C11E C16E C15E 119.5(12) . . ? C26E C21E C22E 117.5(12) . . ? C26E C21E P05 123.0(10) . . ? C22E C21E P05 119.4(10) . . ? C23E C22E C21E 122.2(13) . . ? C22E C23E C24E 119.2(14) . . ? C25E C24E C23E 120.3(14) . . ? C24E C25E C26E 120.3(14) . . ? C21E C26E C25E 120.4(13) . . ? C32E C31E C36E 119.2(12) . . ? C32E C31E P05 117.0(10) . . ? C36E C31E P05 123.7(10) . . ? C31E C32E C33E 118.8(13) . . ? C34E C33E C32E 120.5(13) . . ? C35E C34E C33E 119.7(13) . . ? C34E C35E C36E 121.2(13) . . ? C35E C36E C31E 120.4(13) . . ? C46E C41E C42E 120.9(14) . . ? C46E C41E P05 118.8(12) . . ? C42E C41E P05 120.3(11) . . ? C41E C42E C43E 120.2(16) . . ? C44E C43E C42E 118.7(18) . . ? C43E C44E C45E 122.6(17) . . ? C44E C45E C46E 118.7(16) . . ? C41E C46E C45E 118.7(16) . . ? C41F P06 C21F 111.1(6) . . ? C41F P06 C11F 109.6(5) . . ? C21F P06 C11F 108.8(6) . . ? C41F P06 C31F 109.4(6) . . ? C21F P06 C31F 109.0(6) . . ? C11F P06 C31F 108.9(6) . . ? C12F C11F C16F 119.0(11) . . ? C12F C11F P06 121.0(9) . . ? C16F C11F P06 120.0(9) . . ? C11F C12F C13F 119.5(12) . . ? C14F C13F C12F 121.6(13) . . ? C13F C14F C15F 119.2(12) . . ? C14F C15F C16F 120.9(12) . . ? C11F C16F C15F 119.7(12) . . ? C26F C21F C22F 119.3(12) . . ? C26F C21F P06 120.2(10) . . ? C22F C21F P06 120.4(9) . . ? C23F C22F C21F 119.4(12) . . ? C24F C23F C22F 122.6(14) . . ? C23F C24F C25F 118.7(13) . . ? C24F C25F C26F 121.4(13) . . ? C21F C26F C25F 118.5(13) . . ? C32F C31F C36F 120.7(13) . . ? C32F C31F P06 119.3(10) . . ? C36F C31F P06 120.0(11) . . ? C33F C32F C31F 117.9(13) . . ? C32F C33F C34F 122.3(14) . . ? C35F C34F C33F 119.1(14) . . ? C34F C35F C36F 120.8(14) . . ? C31F C36F C35F 119.2(14) . . ? C46F C41F C42F 119.5(12) . . ? C46F C41F P06 120.7(10) . . ? C42F C41F P06 119.7(10) . . ? C41F C42F C43F 119.7(13) . . ? C44F C43F C42F 121.3(14) . . ? C45F C44F C43F 118.8(14) . . ? C44F C45F C46F 121.3(14) . . ? C41F C46F C45F 119.3(13) . . ? C21G P07 C41G 112.6(5) . . ? C21G P07 C11G 109.0(5) . . ? C41G P07 C11G 107.5(5) . . ? C21G P07 C31G 109.2(5) . . ? C41G P07 C31G 110.0(5) . . ? C11G P07 C31G 108.4(6) . . ? C12G C11G C16G 119.7(12) . . ? C12G C11G P07 120.5(9) . . ? C16G C11G P07 119.7(9) . . ? C13G C12G C11G 120.4(13) . . ? C12G C13G C14G 119.6(14) . . ? C13G C14G C15G 121.0(14) . . ? C16G C15G C14G 119.4(14) . . ? C15G C16G C11G 119.8(13) . . ? C22G C21G C26G 117.5(12) . . ? C22G C21G P07 121.1(10) . . ? C26G C21G P07 121.1(9) . . ? C23G C22G C21G 120.7(13) . . ? C24G C23G C22G 121.3(13) . . ? C23G C24G C25G 119.9(12) . . ? C24G C25G C26G 121.1(12) . . ? C25G C26G C21G 119.5(12) . . ? C32G C31G C36G 118.7(11) . . ? C32G C31G P07 121.7(10) . . ? C36G C31G P07 119.5(9) . . ? C31G C32G C33G 120.9(12) . . ? C34G C33G C32G 118.9(12) . . ? C35G C34G C33G 121.1(12) . . ? C36G C35G C34G 120.2(12) . . ? C35G C36G C31G 120.1(12) . . ? C46G C41G C42G 118.9(11) . . ? C46G C41G P07 121.7(9) . . ? C42G C41G P07 119.4(9) . . ? C43G C42G C41G 120.5(11) . . ? C42G C43G C44G 120.3(12) . . ? C45G C44G C43G 119.3(12) . . ? C44G C45G C46G 120.8(11) . . ? C41G C46G C45G 120.2(11) . . ? C41H P08 C11H 109.6(6) . . ? C41H P08 C31H 110.2(5) . . ? C11H P08 C31H 109.1(6) . . ? C41H P08 C21H 108.6(5) . . ? C11H P08 C21H 109.4(5) . . ? C31H P08 C21H 109.8(5) . . ? C12H C11H C16H 119.3(12) . . ? C12H C11H P08 120.1(10) . . ? C16H C11H P08 120.5(10) . . ? C13H C12H C11H 119.7(12) . . ? C14H C13H C12H 121.2(13) . . ? C13H C14H C15H 120.1(14) . . ? C16H C15H C14H 120.7(14) . . ? C15H C16H C11H 119.0(13) . . ? C26H C21H C22H 119.9(11) . . ? C26H C21H P08 120.0(9) . . ? C22H C21H P08 119.7(9) . . ? C21H C22H C23H 120.8(12) . . ? C24H C23H C22H 118.7(13) . . ? C23H C24H C25H 120.3(13) . . ? C24H C25H C26H 120.4(13) . . ? C21H C26H C25H 120.0(12) . . ? C32H C31H C36H 121.0(11) . . ? C32H C31H P08 119.1(10) . . ? C36H C31H P08 119.9(10) . . ? C31H C32H C33H 117.8(12) . . ? C34H C33H C32H 121.5(13) . . ? C33H C34H C35H 119.9(12) . . ? C34H C35H C36H 119.9(13) . . ? C35H C36H C31H 119.9(13) . . ? C42H C41H C46H 117.5(11) . . ? C42H C41H P08 120.3(9) . . ? C46H C41H P08 122.1(9) . . ? C43H C42H C41H 121.4(12) . . ? C44H C43H C42H 118.7(12) . . ? C45H C44H C43H 121.6(12) . . ? C46H C45H C44H 119.8(12) . . ? C45H C46H C41H 121.0(11) . . ? C11I P09 C21I 109.2(6) . . ? C11I P09 C31I 108.9(7) . . ? C21I P09 C31I 109.1(6) . . ? C11I P09 C41I 108.5(7) . . ? C21I P09 C41I 110.4(6) . . ? C31I P09 C41I 110.8(8) . . ? C12I C11I C16I 118.7(13) . . ? C12I C11I P09 120.5(11) . . ? C16I C11I P09 120.6(11) . . ? C13I C12I C11I 119.1(14) . . ? C14I C13I C12I 120.5(16) . . ? C13I C14I C15I 121.5(16) . . ? C14I C15I C16I 119.9(15) . . ? C15I C16I C11I 120.2(15) . . ? C22I C21I C26I 119.3(13) . . ? C22I C21I P09 119.9(11) . . ? C26I C21I P09 120.8(11) . . ? C21I C22I C23I 120.8(14) . . ? C24I C23I C22I 120.1(15) . . ? C25I C24I C23I 120.0(13) . . ? C24I C25I C26I 119.2(14) . . ? C25I C26I C21I 120.6(14) . . ? C36I C31I C32I 120.7(16) . . ? C36I C31I P09 119.2(13) . . ? C32I C31I P09 120.0(11) . . ? C33I C32I C31I 120.0(15) . . ? C32I C33I C34I 122.2(17) . . ? C33I C34I C35I 117.5(17) . . ? C34I C35I C36I 121.6(16) . . ? C31I C36I C35I 118.0(17) . . ? C46I C41I C42I 119.6(18) . . ? C46I C41I P09 123.8(17) . . ? C42I C41I P09 116.6(14) . . ? C41I C42I C43I 121(2) . . ? C44I C43I C42I 114(2) . . ? C45I C44I C43I 130(3) . . ? C44I C45I C46I 115(2) . . ? C41I C46I C45I 120(2) . . ? Yb3 O16W Yb3' 16.5(7) 2_665 2_665 ? Yb3 O69W Yb3' 31.9(5) 2_665 2_665 ? O79W Yb1 O75W 85.6(10) . . ? O79W Yb1 O79W 95.5(10) . 2_565 ? O75W Yb1 O79W 83.3(9) . 2_565 ? O79W Yb1 O78W 55.6(11) . . ? O75W Yb1 O78W 117.0(9) . . ? O79W Yb1 O78W 140.0(10) 2_565 . ? O79W Yb1 O77W 110.8(10) . . ? O75W Yb1 O77W 76.5(7) . . ? O79W Yb1 O77W 145.0(9) 2_565 . ? O78W Yb1 O77W 75.1(9) . . ? O79W Yb1 O76W 155.5(10) . . ? O75W Yb1 O76W 70.6(7) . . ? O79W Yb1 O76W 76.0(9) 2_565 . ? O78W Yb1 O76W 141.6(9) . . ? O77W Yb1 O76W 70.4(7) . . ? O79W Yb1 O182 133.2(9) . . ? O75W Yb1 O182 139.1(5) . . ? O79W Yb1 O182 101.6(8) 2_565 . ? O78W Yb1 O182 85.1(7) . . ? O77W Yb1 O182 77.2(5) . . ? O76W Yb1 O182 71.4(5) . . ? O79W Yb1 Yb1 51.7(9) . 2_565 ? O75W Yb1 Yb1 81.7(5) . 2_565 ? O79W Yb1 Yb1 43.9(7) 2_565 2_565 ? O78W Yb1 Yb1 102.1(7) . 2_565 ? O77W Yb1 Yb1 153.3(5) . 2_565 ? O76W Yb1 Yb1 116.3(5) . 2_565 ? O182 Yb1 Yb1 129.4(4) . 2_565 ? Yb1 O79W Yb1 84.5(10) . 2_565 ? O223 Yb2 O82W 91.7(9) . . ? O223 Yb2 O80W 142.8(11) . 2_666 ? O82W Yb2 O80W 121.2(14) . 2_666 ? O223 Yb2 O80W 61.4(9) . . ? O82W Yb2 O80W 146.2(13) . . ? O80W Yb2 O80W 81.5(15) 2_666 . ? O223 Yb2 O81W 131.5(11) . . ? O82W Yb2 O81W 65.5(13) . . ? O80W Yb2 O81W 61.1(14) 2_666 . ? O80W Yb2 O81W 115.8(14) . . ? O223 Yb2 O83W 72.8(5) . . ? O82W Yb2 O83W 86.2(10) . . ? O80W Yb2 O83W 91.2(11) 2_666 . ? O80W Yb2 O83W 67.2(10) . . ? O81W Yb2 O83W 63.9(11) . . ? O223 Yb2 S22 18.2(4) . . ? O82W Yb2 S22 79.3(9) . . ? O80W Yb2 S22 159.0(11) 2_666 . ? O80W Yb2 S22 78.1(9) . . ? O81W Yb2 S22 133.7(10) . . ? O83W Yb2 S22 85.5(4) . . ? O223 Yb2 Yb2 100.6(5) . 2_666 ? O82W Yb2 Yb2 153.7(10) . 2_666 ? O80W Yb2 Yb2 42.3(10) 2_666 2_666 ? O80W Yb2 Yb2 39.2(9) . 2_666 ? O81W Yb2 Yb2 89.2(11) . 2_666 ? O83W Yb2 Yb2 75.5(5) . 2_666 ? S22 Yb2 Yb2 117.1(4) . 2_666 ? Yb2 O80W Yb2 98.5(15) 2_666 . ? O16W Yb3 O69W 64.4(12) 2_665 2_665 ? O75' Yb1' O77' 104.6(17) 2_565 2_565 ? O75' Yb1' Yb1' 107.5(11) 2_565 2_565 ? O77' Yb1' Yb1' 87.0(17) 2_565 2_565 ? O75' Yb1' O77' 92.5(13) 2_565 . ? O77' Yb1' O77' 132.3(12) 2_565 . ? Yb1' Yb1' O77' 45.3(11) 2_565 . ? O75' Yb1' O186 65.7(8) 2_565 . ? O77' Yb1' O186 74.1(16) 2_565 . ? Yb1' Yb1' O186 156.7(8) 2_565 . ? O77' Yb1' O186 151.1(12) . . ? O75' Yb1' O76' 127.1(11) 2_565 . ? O77' Yb1' O76' 107.3(17) 2_565 . ? Yb1' Yb1' O76' 115.1(10) 2_565 . ? O77' Yb1' O76' 95.9(13) . . ? O186 Yb1' O76' 84.0(7) . . ? O75' Yb1' O75' 142.1(7) 2_565 . ? O77' Yb1' O75' 79.4(16) 2_565 . ? Yb1' Yb1' O75' 34.6(6) 2_565 . ? O77' Yb1' O75' 61.4(11) . . ? O186 Yb1' O75' 146.8(6) . . ? O76' Yb1' O75' 85.1(9) . . ? Yb1' O75' Yb1' 37.9(7) 2_565 . ? Yb1' O77' Yb1' 47.7(12) 2_565 . ? O78' Yb2' O80' 127(3) 2_666 . ? O78' Yb2' O78' 57(2) 2_666 . ? O80' Yb2' O78' 146.7(9) . . ? O78' Yb2' Yb2' 46(2) 2_666 2_666 ? O80' Yb2' Yb2' 148.9(10) . 2_666 ? O78' Yb2' Yb2' 11.2(5) . 2_666 ? O78' Yb2' O224 81(2) 2_666 . ? O80' Yb2' O224 74.1(8) . . ? O78' Yb2' O224 133.7(7) . . ? Yb2' Yb2' O224 123.8(6) 2_666 . ? Yb2' O78' Yb2' 123(2) 2_666 . ? O16W Yb3' O69W 48.7(8) 2_665 2_665 ? O92' Yb4 O94' 95.6(14) . . ? O92' Yb4 O91' 70.4(12) . . ? O94' Yb4 O91' 79.3(13) . . ? O92' Yb4 O90' 82.1(12) . . ? O94' Yb4 O90' 147.9(14) . . ? O91' Yb4 O90' 69.7(12) . . ? O92' Yb4 O93' 143.5(12) . . ? O94' Yb4 O93' 76.7(13) . . ? O91' Yb4 O93' 139.7(12) . . ? O90' Yb4 O93' 122.8(12) . . ? 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 O11 C111 C112 C113 177.1(10) . . . . ? C116 C111 C112 C113 -3.7(16) . . . . ? O11 C111 C112 C11 -0.6(17) . . . . ? C116 C111 C112 C11 178.6(10) . . . . ? C111 C112 C113 C114 1.6(17) . . . . ? C11 C112 C113 C114 179.4(11) . . . . ? C112 C113 C114 C115 1.1(19) . . . . ? C112 C113 C114 S11 -174.4(9) . . . . ? C113 C114 C115 C116 -1.8(18) . . . . ? S11 C114 C115 C116 173.9(9) . . . . ? C114 C115 C116 C111 -0.3(17) . . . . ? C114 C115 C116 C18 -177.0(10) . . . . ? C112 C111 C116 C115 3.2(16) . . . . ? O11 C111 C116 C115 -177.6(9) . . . . ? C112 C111 C116 C18 179.7(10) . . . . ? O11 C111 C116 C18 -1.1(15) . . . . ? C115 C114 S11 O111 40.5(13) . . . . ? C113 C114 S11 O111 -144.0(12) . . . . ? C115 C114 S11 O114 124.0(12) . . . . ? C113 C114 S11 O114 -60.5(13) . . . . ? C115 C114 S11 O116 -111.6(12) . . . . ? C113 C114 S11 O116 64.0(13) . . . . ? C115 C114 S11 O113 161.9(11) . . . . ? C113 C114 S11 O113 -22.5(13) . . . . ? C115 C114 S11 O112 -82.4(12) . . . . ? C113 C114 S11 O112 93.2(12) . . . . ? C115 C114 S11 O115 6.1(12) . . . . ? C113 C114 S11 O115 -178.4(12) . . . . ? C111 C112 C11 C126 81.7(16) . . . . ? C113 C112 C11 C126 -96.0(15) . . . . ? O12 C121 C122 C123 176.2(12) . . . . ? C126 C121 C122 C123 -3(2) . . . . ? O12 C121 C122 C12 -2.3(19) . . . . ? C126 C121 C122 C12 178.7(12) . . . . ? C121 C122 C123 C124 -1(2) . . . . ? C12 C122 C123 C124 177.8(14) . . . . ? C122 C123 C124 C125 4(3) . . . . ? C122 C123 C124 S12 -178.1(12) . . . . ? C123 C124 C125 C126 -4(2) . . . . ? S12 C124 C125 C126 178.2(12) . . . . ? C124 C125 C126 C121 0(2) . . . . ? C124 C125 C126 C11 -176.1(14) . . . . ? O12 C121 C126 C125 -176.0(12) . . . . ? C122 C121 C126 C125 3(2) . . . . ? O12 C121 C126 C11 0.5(19) . . . . ? C122 C121 C126 C11 179.6(12) . . . . ? C112 C11 C126 C125 80.3(17) . . . . ? C112 C11 C126 C121 -96.1(16) . . . . ? C125 C124 S12 O124 92.5(18) . . . . ? C123 C124 S12 O124 -85.4(18) . . . . ? C125 C124 S12 O125 -26.5(19) . . . . ? C123 C124 S12 O125 155.6(17) . . . . ? C125 C124 S12 O126 -147.9(17) . . . . ? C123 C124 S12 O126 34.2(19) . . . . ? C125 C124 S12 O123 -95.5(16) . . . . ? C123 C124 S12 O123 86.6(16) . . . . ? C125 C124 S12 O122 26.2(17) . . . . ? C123 C124 S12 O122 -151.6(14) . . . . ? C125 C124 S12 O121 145.7(15) . . . . ? C123 C124 S12 O121 -32.1(17) . . . . ? C123 C122 C12 C136 71.6(18) . . . . ? C121 C122 C12 C136 -110.0(15) . . . . ? O13 C131 C132 C133 -179.6(11) . . . . ? C136 C131 C132 C133 -2.4(18) . . . . ? O13 C131 C132 C13 -0.9(17) . . . . ? C136 C131 C132 C13 176.3(11) . . . . ? C131 C132 C133 C134 1.5(17) . . . . ? C13 C132 C133 C134 -177.3(11) . . . . ? C132 C133 C134 C135 0.1(19) . . . . ? C132 C133 C134 S13 -179.2(9) . . . . ? C133 C134 C135 C136 -1(2) . . . . ? S13 C134 C135 C136 178.4(10) . . . . ? C134 C135 C136 C131 0(2) . . . . ? C134 C135 C136 C12 -179.1(13) . . . . ? O13 C131 C136 C135 179.1(11) . . . . ? C132 C131 C136 C135 1.7(18) . . . . ? O13 C131 C136 C12 -1.8(17) . . . . ? C132 C131 C136 C12 -179.1(12) . . . . ? C122 C12 C136 C135 4(2) . . . . ? C122 C12 C136 C131 -175.2(12) . . . . ? C135 C134 S13 O132 57.0(12) . . . . ? C133 C134 S13 O132 -123.7(10) . . . . ? C135 C134 S13 O131 177.6(11) . . . . ? C133 C134 S13 O131 -3.1(12) . . . . ? C135 C134 S13 O133 -62.2(12) . . . . ? C133 C134 S13 O133 117.1(11) . . . . ? C133 C132 C13 C146 -95.6(13) . . . . ? C131 C132 C13 C146 85.7(13) . . . . ? O14 C141 C142 C143 176.3(10) . . . . ? C146 C141 C142 C143 -3.9(17) . . . . ? O14 C141 C142 C14 -2.1(17) . . . . ? C146 C141 C142 C14 177.6(10) . . . . ? C141 C142 C143 C144 2.9(18) . . . . ? C14 C142 C143 C144 -178.7(11) . . . . ? C142 C143 C144 C145 -0.9(18) . . . . ? C142 C143 C144 S14 -176.4(9) . . . . ? C143 C144 C145 C146 -0.1(18) . . . . ? S14 C144 C145 C146 175.6(9) . . . . ? C144 C145 C146 C141 -1.0(17) . . . . ? C144 C145 C146 C13 177.7(11) . . . . ? O14 C141 C146 C145 -177.1(10) . . . . ? C142 C141 C146 C145 3.1(17) . . . . ? O14 C141 C146 C13 4.1(16) . . . . ? C142 C141 C146 C13 -175.6(11) . . . . ? C132 C13 C146 C145 85.0(14) . . . . ? C132 C13 C146 C141 -96.3(13) . . . . ? C143 C144 S14 O141 -31.4(12) . . . . ? C145 C144 S14 O141 153.0(9) . . . . ? C143 C144 S14 O142 -151.2(10) . . . . ? C145 C144 S14 O142 33.3(11) . . . . ? C143 C144 S14 O143 88.5(11) . . . . ? C145 C144 S14 O143 -87.0(10) . . . . ? C141 C142 C14 C156 -55.5(16) . . . . ? C143 C142 C14 C156 126.1(12) . . . . ? O15 C151 C152 C153 -175.4(10) . . . . ? C156 C151 C152 C153 4.0(17) . . . . ? O15 C151 C152 C15 -0.4(16) . . . . ? C156 C151 C152 C15 179.1(10) . . . . ? C151 C152 C153 C154 -2.9(17) . . . . ? C15 C152 C153 C154 -178.0(10) . . . . ? C152 C153 C154 C155 1.7(17) . . . . ? C152 C153 C154 S15 -178.6(9) . . . . ? C153 C154 C155 C156 -1.6(17) . . . . ? S15 C154 C155 C156 178.7(9) . . . . ? C154 C155 C156 C151 2.7(17) . . . . ? C154 C155 C156 C14 -178.8(10) . . . . ? O15 C151 C156 C155 175.6(10) . . . . ? C152 C151 C156 C155 -3.8(17) . . . . ? O15 C151 C156 C14 -3.0(16) . . . . ? C152 C151 C156 C14 177.6(10) . . . . ? C142 C14 C156 C155 -85.3(14) . . . . ? C142 C14 C156 C151 93.2(13) . . . . ? C155 C154 S15 O153 133.5(10) . . . . ? C153 C154 S15 O153 -46.1(10) . . . . ? C155 C154 S15 O151 13.6(11) . . . . ? C153 C154 S15 O151 -166.1(9) . . . . ? C155 C154 S15 O152 -106.4(10) . . . . ? C153 C154 S15 O152 73.9(10) . . . . ? C153 C152 C15 C166 -98.8(13) . . . . ? C151 C152 C15 C166 86.2(13) . . . . ? O16 C161 C162 C163 179.9(9) . . . . ? C166 C161 C162 C163 -1.6(15) . . . . ? O16 C161 C162 C16 -2.2(14) . . . . ? C166 C161 C162 C16 176.3(10) . . . . ? C161 C162 C163 C164 1.7(16) . . . . ? C16 C162 C163 C164 -176.2(10) . . . . ? C162 C163 C164 C165 -0.6(17) . . . . ? C162 C163 C164 S16 177.6(8) . . . . ? C163 C164 C165 C166 -0.8(18) . . . . ? S16 C164 C165 C166 -179.0(9) . . . . ? C164 C165 C166 C161 0.9(18) . . . . ? C164 C165 C166 C15 177.9(11) . . . . ? O16 C161 C166 C165 178.7(10) . . . . ? C162 C161 C166 C165 0.3(16) . . . . ? O16 C161 C166 C15 1.8(17) . . . . ? C162 C161 C166 C15 -176.6(10) . . . . ? C152 C15 C166 C165 103.9(13) . . . . ? C152 C15 C166 C161 -79.2(14) . . . . ? C163 C164 S16 O161 156.4(9) . . . . ? C165 C164 S16 O161 -25.4(11) . . . . ? C163 C164 S16 O162 36.0(11) . . . . ? C165 C164 S16 O162 -145.9(9) . . . . ? C163 C164 S16 O163 -84.2(10) . . . . ? C165 C164 S16 O163 94.0(10) . . . . ? C163 C162 C16 C176 86.8(12) . . . . ? C161 C162 C16 C176 -91.1(12) . . . . ? O17 C171 C172 C173 -177.0(10) . . . . ? C176 C171 C172 C173 4.7(17) . . . . ? O17 C171 C172 C17 -1.8(16) . . . . ? C176 C171 C172 C17 179.9(11) . . . . ? C171 C172 C173 C174 -2.8(17) . . . . ? C17 C172 C173 C174 -177.9(11) . . . . ? C172 C173 C174 C175 0.0(18) . . . . ? C172 C173 C174 S17 -179.5(9) . . . . ? C173 C174 C175 C176 1.1(19) . . . . ? S17 C174 C175 C176 -179.4(9) . . . . ? C174 C175 C176 C171 0.5(17) . . . . ? C174 C175 C176 C16 -178.7(11) . . . . ? C172 C171 C176 C175 -3.6(17) . . . . ? O17 C171 C176 C175 178.2(10) . . . . ? C172 C171 C176 C16 175.7(11) . . . . ? O17 C171 C176 C16 -2.6(16) . . . . ? C162 C16 C176 C175 -89.9(13) . . . . ? C162 C16 C176 C171 90.9(13) . . . . ? C175 C174 S17 O171 -179.4(10) . . . . ? C173 C174 S17 O171 0.1(11) . . . . ? C175 C174 S17 O172 59.6(11) . . . . ? C173 C174 S17 O172 -120.9(10) . . . . ? C175 C174 S17 O173 -59.7(11) . . . . ? C173 C174 S17 O173 119.7(10) . . . . ? C171 C172 C17 C186 157.3(11) . . . . ? C173 C172 C17 C186 -27.7(17) . . . . ? O18 C181 C182 C183 175.3(10) . . . . ? C186 C181 C182 C183 -6.2(17) . . . . ? O18 C181 C182 C18 -2.2(16) . . . . ? C186 C181 C182 C18 176.3(10) . . . . ? C181 C182 C183 C184 1.6(18) . . . . ? C18 C182 C183 C184 179.2(12) . . . . ? C182 C183 C184 C185 3(2) . . . . ? C182 C183 C184 S18 -176.4(10) . . . . ? C183 C184 C185 C186 -2(2) . . . . ? S18 C184 C185 C186 176.7(10) . . . . ? C184 C185 C186 C181 -2.3(18) . . . . ? C184 C185 C186 C17 -177.4(12) . . . . ? O18 C181 C186 C185 -174.9(10) . . . . ? C182 C181 C186 C185 6.6(17) . . . . ? O18 C181 C186 C17 0.5(15) . . . . ? C182 C181 C186 C17 -178.1(10) . . . . ? C172 C17 C186 C185 -34.0(18) . . . . ? C172 C17 C186 C181 150.9(11) . . . . ? C183 C184 S18 O181 15.0(15) . . . . ? C185 C184 S18 O181 -163.9(12) . . . . ? C183 C184 S18 O182 -109.5(14) . . . . ? C185 C184 S18 O182 71.6(14) . . . . ? C183 C184 S18 O186 -178.3(12) . . . . ? C185 C184 S18 O186 2.8(15) . . . . ? C183 C184 S18 O184 56.5(14) . . . . ? C185 C184 S18 O184 -122.4(12) . . . . ? C183 C184 S18 O185 -60.2(13) . . . . ? C185 C184 S18 O185 121.0(13) . . . . ? C183 C184 S18 O183 133.2(13) . . . . ? C185 C184 S18 O183 -45.7(14) . . . . ? O181 S18 O182 Yb1 99.2(13) . . . . ? O186 S18 O182 Yb1 -31.4(14) . . . . ? O184 S18 O182 Yb1 63.3(17) . . . . ? O185 S18 O182 Yb1 137(2) . . . . ? O183 S18 O182 Yb1 -28(2) . . . . ? C184 S18 O182 Yb1 -137.7(13) . . . . ? O181 S18 O186 Yb1' -58.9(19) . . . . ? O182 S18 O186 Yb1' 38.3(19) . . . . ? O184 S18 O186 Yb1' -98.2(17) . . . . ? O185 S18 O186 Yb1' 29(2) . . . . ? O183 S18 O186 Yb1' -138(3) . . . . ? C184 S18 O186 Yb1' 139.0(17) . . . . ? C115 C116 C18 C182 82.8(13) . . . . ? C111 C116 C18 C182 -93.8(13) . . . . ? C183 C182 C18 C116 -85.3(14) . . . . ? C181 C182 C18 C116 92.2(14) . . . . ? C216 C211 C212 C213 -2.3(17) . . . . ? O21 C211 C212 C213 -178.7(10) . . . . ? C216 C211 C212 C21 179.0(10) . . . . ? O21 C211 C212 C21 2.5(15) . . . . ? C211 C212 C213 C214 2.7(18) . . . . ? C21 C212 C213 C214 -178.6(11) . . . . ? C212 C213 C214 C215 -2.3(19) . . . . ? C212 C213 C214 S21 174.3(9) . . . . ? C213 C214 C215 C216 1.5(18) . . . . ? S21 C214 C215 C216 -175.2(9) . . . . ? C212 C211 C216 C215 1.5(17) . . . . ? O21 C211 C216 C215 177.8(10) . . . . ? C212 C211 C216 C28 -176.7(10) . . . . ? O21 C211 C216 C28 -0.5(17) . . . . ? C214 C215 C216 C211 -1.1(17) . . . . ? C214 C215 C216 C28 177.2(10) . . . . ? C213 C214 S21 O213 -81.2(11) . . . . ? C215 C214 S21 O213 95.5(10) . . . . ? C213 C214 S21 O212 159.4(10) . . . . ? C215 C214 S21 O212 -23.9(12) . . . . ? C213 C214 S21 O211 38.2(12) . . . . ? C215 C214 S21 O211 -145.1(10) . . . . ? C213 C212 C21 C226 88.6(13) . . . . ? C211 C212 C21 C226 -92.7(14) . . . . ? O22 C221 C222 C223 -178.8(11) . . . . ? C226 C221 C222 C223 0.6(18) . . . . ? O22 C221 C222 C22 -1.7(17) . . . . ? C226 C221 C222 C22 177.6(11) . . . . ? C221 C222 C223 C224 -1(2) . . . . ? C22 C222 C223 C224 -178.1(13) . . . . ? C222 C223 C224 C225 0(2) . . . . ? C222 C223 C224 S22 -178.8(11) . . . . ? C223 C224 C225 C226 3(2) . . . . ? S22 C224 C225 C226 -179.1(12) . . . . ? C224 C225 C226 C221 -3(2) . . . . ? C224 C225 C226 C21 -180.0(14) . . . . ? O22 C221 C226 C225 -179.2(12) . . . . ? C222 C221 C226 C225 1.4(19) . . . . ? O22 C221 C226 C21 -2.4(18) . . . . ? C222 C221 C226 C21 178.3(11) . . . . ? C212 C21 C226 C225 -90.3(14) . . . . ? C212 C21 C226 C221 92.9(15) . . . . ? C223 C224 S22 O224 -9.5(17) . . . . ? C225 C224 S22 O224 172.1(14) . . . . ? C223 C224 S22 O226 -133.9(14) . . . . ? C225 C224 S22 O226 47.7(17) . . . . ? C223 C224 S22 O221 178.3(14) . . . . ? C225 C224 S22 O221 -0.1(18) . . . . ? C223 C224 S22 O223 45.1(18) . . . . ? C225 C224 S22 O223 -133.3(15) . . . . ? C223 C224 S22 O225 108.8(15) . . . . ? C225 C224 S22 O225 -69.6(16) . . . . ? C223 C224 S22 O222 -68.3(15) . . . . ? C225 C224 S22 O222 113.3(16) . . . . ? C223 C224 S22 Yb2 19.2(19) . . . . ? C225 C224 S22 Yb2 -159.1(10) . . . . ? O224 S22 O223 Yb2 -45.0(16) . . . . ? O226 S22 O223 Yb2 36.6(19) . . . . ? O221 S22 O223 Yb2 82.9(17) . . . . ? O225 S22 O223 Yb2 129.3(19) . . . . ? O222 S22 O223 Yb2 -39.4(19) . . . . ? C224 S22 O223 Yb2 -142.1(14) . . . . ? O226 S22 O224 Yb2' -112.5(15) . . . . ? O221 S22 O224 Yb2' -64.9(17) . . . . ? O223 S22 O224 Yb2' 17.9(13) . . . . ? O225 S22 O224 Yb2' 13(2) . . . . ? O222 S22 O224 Yb2' -156.1(19) . . . . ? C224 S22 O224 Yb2' 124.6(14) . . . . ? Yb2 S22 O224 Yb2' -19.6(5) . . . . ? C221 C222 C22 C236 143.0(11) . . . . ? C223 C222 C22 C236 -40.1(17) . . . . ? O23 C231 C232 C233 176.7(11) . . . . ? C236 C231 C232 C233 -4.2(18) . . . . ? O23 C231 C232 C23 -0.6(17) . . . . ? C236 C231 C232 C23 178.5(11) . . . . ? C231 C232 C233 C234 1.8(19) . . . . ? C23 C232 C233 C234 179.2(12) . . . . ? C232 C233 C234 C235 1(2) . . . . ? C232 C233 C234 S23 -174.7(10) . . . . ? C233 C234 C235 C236 -1(2) . . . . ? S23 C234 C235 C236 174.8(10) . . . . ? C232 C231 C236 C235 4.0(17) . . . . ? O23 C231 C236 C235 -176.8(10) . . . . ? C232 C231 C236 C22 178.5(11) . . . . ? O23 C231 C236 C22 -2.3(16) . . . . ? C234 C235 C236 C231 -1.4(18) . . . . ? C234 C235 C236 C22 -175.9(12) . . . . ? C222 C22 C236 C231 154.9(11) . . . . ? C222 C22 C236 C235 -30.8(17) . . . . ? C233 C234 S23 O231 -7.9(14) . . . . ? C235 C234 S23 O231 176.6(10) . . . . ? C233 C234 S23 O233 -129.7(12) . . . . ? C235 C234 S23 O233 54.8(12) . . . . ? C233 C234 S23 O232 112.5(12) . . . . ? C235 C234 S23 O232 -62.9(12) . . . . ? C231 C232 C23 C246 88.7(14) . . . . ? C233 C232 C23 C246 -88.5(13) . . . . ? O24 C241 C242 C243 177.8(10) . . . . ? C246 C241 C242 C243 -0.5(16) . . . . ? O24 C241 C242 C24 0.7(16) . . . . ? C246 C241 C242 C24 -177.7(10) . . . . ? C241 C242 C243 C244 1.3(18) . . . . ? C24 C242 C243 C244 178.5(11) . . . . ? C242 C243 C244 C245 -1(2) . . . . ? C242 C243 C244 S24 -178.1(10) . . . . ? C243 C244 C245 C246 1(2) . . . . ? S24 C244 C245 C246 177.6(9) . . . . ? C244 C245 C246 C241 -0.1(17) . . . . ? C244 C245 C246 C23 -176.8(11) . . . . ? O24 C241 C246 C245 -178.4(9) . . . . ? C242 C241 C246 C245 0.0(16) . . . . ? O24 C241 C246 C23 -1.8(15) . . . . ? C242 C241 C246 C23 176.6(10) . . . . ? C232 C23 C246 C245 87.5(13) . . . . ? C232 C23 C246 C241 -89.0(12) . . . . ? C245 C244 S24 O242 -92.7(12) . . . . ? C243 C244 S24 O242 83.9(12) . . . . ? C245 C244 S24 O243 28.6(13) . . . . ? C243 C244 S24 O243 -154.7(11) . . . . ? C245 C244 S24 O241 148.2(11) . . . . ? C243 C244 S24 O241 -35.2(13) . . . . ? C241 C242 C24 C256 -74.3(14) . . . . ? C243 C242 C24 C256 108.7(13) . . . . ? O25 C251 C252 C253 175.4(10) . . . . ? C256 C251 C252 C253 -2.9(17) . . . . ? O25 C251 C252 C25 -4.2(16) . . . . ? C256 C251 C252 C25 177.5(10) . . . . ? C251 C252 C253 C254 2.3(17) . . . . ? C25 C252 C253 C254 -178.1(10) . . . . ? C252 C253 C254 C255 -2.1(17) . . . . ? C252 C253 C254 S25 -179.2(9) . . . . ? C253 C254 C255 C256 2.4(17) . . . . ? S25 C254 C255 C256 179.6(8) . . . . ? C254 C255 C256 C251 -3.0(16) . . . . ? C254 C255 C256 C24 -177.2(10) . . . . ? O25 C251 C256 C255 -175.1(10) . . . . ? C252 C251 C256 C255 3.3(17) . . . . ? O25 C251 C256 C24 -0.9(16) . . . . ? C252 C251 C256 C24 177.4(10) . . . . ? C242 C24 C256 C255 -97.3(13) . . . . ? C242 C24 C256 C251 88.6(13) . . . . ? C253 C254 S25 O252 111.5(10) . . . . ? C255 C254 S25 O252 -65.7(10) . . . . ? C253 C254 S25 O251 -9.2(11) . . . . ? C255 C254 S25 O251 173.7(8) . . . . ? C253 C254 S25 O253 -128.5(10) . . . . ? C255 C254 S25 O253 54.4(10) . . . . ? C253 C252 C25 C266 -83.3(13) . . . . ? C251 C252 C25 C266 96.3(13) . . . . ? O26 C261 C262 C263 -175.8(10) . . . . ? C266 C261 C262 C263 4.4(17) . . . . ? O26 C261 C262 C26 2.6(16) . . . . ? C266 C261 C262 C26 -177.1(11) . . . . ? C261 C262 C263 C264 -1.3(18) . . . . ? C26 C262 C263 C264 -179.8(12) . . . . ? C262 C263 C264 C265 -1.3(19) . . . . ? C262 C263 C264 S26 174.4(9) . . . . ? C263 C264 C265 C266 0.8(19) . . . . ? S26 C264 C265 C266 -174.9(10) . . . . ? C264 C265 C266 C261 2.2(19) . . . . ? C264 C265 C266 C25 -178.2(12) . . . . ? O26 C261 C266 C265 175.4(11) . . . . ? C262 C261 C266 C265 -4.8(17) . . . . ? O26 C261 C266 C25 -4.2(18) . . . . ? C262 C261 C266 C25 175.6(11) . . . . ? C252 C25 C266 C265 120.4(12) . . . . ? C252 C25 C266 C261 -60.0(15) . . . . ? C263 C264 S26 O266 -134.2(11) . . . . ? C265 C264 S26 O266 41.4(13) . . . . ? C263 C264 S26 O261 24.8(14) . . . . ? C265 C264 S26 O261 -159.5(11) . . . . ? C263 C264 S26 O265 97.9(13) . . . . ? C265 C264 S26 O265 -86.5(13) . . . . ? C263 C264 S26 O263 -102.5(12) . . . . ? C265 C264 S26 O263 73.2(12) . . . . ? C263 C264 S26 O264 -18.2(13) . . . . ? C265 C264 S26 O264 157.5(12) . . . . ? C263 C264 S26 O262 143.3(12) . . . . ? C265 C264 S26 O262 -41.0(12) . . . . ? C263 C262 C26 C276 90.4(14) . . . . ? C261 C262 C26 C276 -88.0(14) . . . . ? O27 C271 C272 C273 177.6(11) . . . . ? C276 C271 C272 C273 1(2) . . . . ? O27 C271 C272 C27 -1.6(19) . . . . ? C276 C271 C272 C27 -178.6(13) . . . . ? C271 C272 C273 C274 -0.9(19) . . . . ? C27 C272 C273 C274 178.1(14) . . . . ? C272 C273 C274 C275 2.0(19) . . . . ? C272 C273 C274 S27 -176.9(10) . . . . ? C273 C274 C275 C276 -2.7(19) . . . . ? S27 C274 C275 C276 176.1(10) . . . . ? C274 C275 C276 C271 2.3(18) . . . . ? C274 C275 C276 C26 -176.8(11) . . . . ? O27 C271 C276 C275 -178.1(11) . . . . ? C272 C271 C276 C275 -1.1(18) . . . . ? O27 C271 C276 C26 0.9(18) . . . . ? C272 C271 C276 C26 177.9(12) . . . . ? C262 C26 C276 C275 -91.8(14) . . . . ? C262 C26 C276 C271 89.2(15) . . . . ? C275 C274 S27 O271 13.7(12) . . . . ? C273 C274 S27 O271 -167.5(9) . . . . ? C275 C274 S27 O273 -106.2(10) . . . . ? C273 C274 S27 O273 72.6(10) . . . . ? C275 C274 S27 O272 133.8(10) . . . . ? C273 C274 S27 O272 -47.3(11) . . . . ? C273 C272 C27 C286 4(2) . . . . ? C271 C272 C27 C286 -176.5(15) . . . . ? O28 C281 C282 C283 177.5(11) . . . . ? C286 C281 C282 C283 -0.7(18) . . . . ? O28 C281 C282 C28 -6.4(19) . . . . ? C286 C281 C282 C28 175.4(11) . . . . ? C281 C282 C283 C284 -0.1(18) . . . . ? C28 C282 C283 C284 -176.4(11) . . . . ? C282 C283 C284 C285 1(2) . . . . ? C282 C283 C284 S28 -180.0(10) . . . . ? C283 C284 C285 C286 -1(2) . . . . ? S28 C284 C285 C286 179.9(11) . . . . ? C284 C285 C286 C281 0(2) . . . . ? C284 C285 C286 C27 174.3(13) . . . . ? O28 C281 C286 C285 -177.8(13) . . . . ? C282 C281 C286 C285 1(2) . . . . ? O28 C281 C286 C27 8.2(19) . . . . ? C282 C281 C286 C27 -173.4(12) . . . . ? C272 C27 C286 C285 73(2) . . . . ? C272 C27 C286 C281 -113.5(16) . . . . ? C285 C284 S28 O281 -150.6(13) . . . . ? C283 C284 S28 O281 30.4(14) . . . . ? C285 C284 S28 O283 85.1(14) . . . . ? C283 C284 S28 O283 -93.9(13) . . . . ? C285 C284 S28 O285 27.3(16) . . . . ? C283 C284 S28 O285 -151.7(13) . . . . ? C285 C284 S28 O284 -95.4(14) . . . . ? C283 C284 S28 O284 85.6(14) . . . . ? C285 C284 S28 O282 -31.9(14) . . . . ? C283 C284 S28 O282 149.0(12) . . . . ? C285 C284 S28 O286 146.8(14) . . . . ? C283 C284 S28 O286 -32.2(14) . . . . ? C283 C282 C28 C216 67.2(14) . . . . ? C281 C282 C28 C216 -108.9(13) . . . . ? C211 C216 C28 C282 81.8(14) . . . . ? C215 C216 C28 C282 -96.4(13) . . . . ? C41A P01 C11A C16A 27.5(11) . . . . ? C21A P01 C11A C16A 149.9(10) . . . . ? C31A P01 C11A C16A -90.6(10) . . . . ? C41A P01 C11A C12A -155.2(9) . . . . ? C21A P01 C11A C12A -32.7(11) . . . . ? C31A P01 C11A C12A 86.7(10) . . . . ? C16A C11A C12A C13A 1.4(17) . . . . ? P01 C11A C12A C13A -176.0(9) . . . . ? C11A C12A C13A C14A -1.1(19) . . . . ? C12A C13A C14A C15A 1(2) . . . . ? C13A C14A C15A C16A -1(2) . . . . ? C12A C11A C16A C15A -1.4(18) . . . . ? P01 C11A C16A C15A 176.0(10) . . . . ? C14A C15A C16A C11A 1(2) . . . . ? C41A P01 C21A C22A -103.1(11) . . . . ? C11A P01 C21A C22A 134.2(10) . . . . ? C31A P01 C21A C22A 15.6(12) . . . . ? C41A P01 C21A C26A 78.1(12) . . . . ? C11A P01 C21A C26A -44.6(12) . . . . ? C31A P01 C21A C26A -163.3(10) . . . . ? C26A C21A C22A C23A -2.7(19) . . . . ? P01 C21A C22A C23A 178.5(10) . . . . ? C21A C22A C23A C24A 3(2) . . . . ? C22A C23A C24A C25A -3(2) . . . . ? C23A C24A C25A C26A 3(2) . . . . ? C24A C25A C26A C21A -2(2) . . . . ? C22A C21A C26A C25A 2.2(19) . . . . ? P01 C21A C26A C25A -179.0(10) . . . . ? C41A P01 C31A C36A 40.6(12) . . . . ? C11A P01 C31A C36A 161.2(11) . . . . ? C21A P01 C31A C36A -80.3(12) . . . . ? C41A P01 C31A C32A -137.8(10) . . . . ? C11A P01 C31A C32A -17.2(12) . . . . ? C21A P01 C31A C32A 101.3(11) . . . . ? C36A C31A C32A C33A 2.6(19) . . . . ? P01 C31A C32A C33A -179.0(10) . . . . ? C31A C32A C33A C34A -1(2) . . . . ? C32A C33A C34A C35A -1(2) . . . . ? C33A C34A C35A C36A 0(2) . . . . ? C34A C35A C36A C31A 1(2) . . . . ? C32A C31A C36A C35A -3(2) . . . . ? P01 C31A C36A C35A 178.7(12) . . . . ? C11A P01 C41A C46A 107.4(10) . . . . ? C21A P01 C41A C46A -13.5(12) . . . . ? C31A P01 C41A C46A -133.7(10) . . . . ? C11A P01 C41A C42A -72.8(11) . . . . ? C21A P01 C41A C42A 166.3(10) . . . . ? C31A P01 C41A C42A 46.1(11) . . . . ? C46A C41A C42A C43A -0.9(19) . . . . ? P01 C41A C42A C43A 179.3(10) . . . . ? C41A C42A C43A C44A 0(2) . . . . ? C42A C43A C44A C45A 1(2) . . . . ? C43A C44A C45A C46A 0(2) . . . . ? C44A C45A C46A C41A -0.9(18) . . . . ? C42A C41A C46A C45A 1.5(17) . . . . ? P01 C41A C46A C45A -178.7(9) . . . . ? C31B P02 C11B C16B -109.4(13) . . . . ? C41B P02 C11B C16B 11.8(14) . . . . ? C21B P02 C11B C16B 132.1(12) . . . . ? C31B P02 C11B C12B 68.1(12) . . . . ? C41B P02 C11B C12B -170.7(10) . . . . ? C21B P02 C11B C12B -50.4(12) . . . . ? C16B C11B C12B C13B -1(2) . . . . ? P02 C11B C12B C13B -178.3(10) . . . . ? C11B C12B C13B C14B 0(2) . . . . ? C12B C13B C14B C15B 2(2) . . . . ? C13B C14B C15B C16B -2(3) . . . . ? C14B C15B C16B C11B 1(3) . . . . ? C12B C11B C16B C15B 0(2) . . . . ? P02 C11B C16B C15B 177.9(14) . . . . ? C31B P02 C21B C26B 136.5(9) . . . . ? C41B P02 C21B C26B 16.1(11) . . . . ? C11B P02 C21B C26B -105.0(10) . . . . ? C31B P02 C21B C22B -45.8(10) . . . . ? C41B P02 C21B C22B -166.3(9) . . . . ? C11B P02 C21B C22B 72.6(10) . . . . ? C26B C21B C22B C23B 1.2(17) . . . . ? P02 C21B C22B C23B -176.5(9) . . . . ? C21B C22B C23B C24B -0.2(18) . . . . ? C22B C23B C24B C25B -0.8(19) . . . . ? C23B C24B C25B C26B 0.7(19) . . . . ? C22B C21B C26B C25B -1.3(17) . . . . ? P02 C21B C26B C25B 176.3(9) . . . . ? C24B C25B C26B C21B 0.4(18) . . . . ? C41B P02 C31B C32B -95.1(11) . . . . ? C11B P02 C31B C32B 26.6(13) . . . . ? C21B P02 C31B C32B 144.8(11) . . . . ? C41B P02 C31B C36B 83.7(12) . . . . ? C11B P02 C31B C36B -154.6(11) . . . . ? C21B P02 C31B C36B -36.4(13) . . . . ? C36B C31B C32B C33B -2(2) . . . . ? P02 C31B C32B C33B 176.6(11) . . . . ? C31B C32B C33B C34B 2(2) . . . . ? C32B C33B C34B C35B -3(3) . . . . ? C33B C34B C35B C36B 3(3) . . . . ? C34B C35B C36B C31B -3(3) . . . . ? C32B C31B C36B C35B 3(2) . . . . ? P02 C31B C36B C35B -176.3(12) . . . . ? C31B P02 C41B C46B -15.6(12) . . . . ? C11B P02 C41B C46B -136.2(10) . . . . ? C21B P02 C41B C46B 104.2(11) . . . . ? C31B P02 C41B C42B 165.2(10) . . . . ? C11B P02 C41B C42B 44.6(12) . . . . ? C21B P02 C41B C42B -75.0(11) . . . . ? C46B C41B C42B C43B 1.9(19) . . . . ? P02 C41B C42B C43B -178.9(10) . . . . ? C41B C42B C43B C44B -2(2) . . . . ? C42B C43B C44B C45B 2(2) . . . . ? C43B C44B C45B C46B 0(2) . . . . ? C42B C41B C46B C45B -1(2) . . . . ? P02 C41B C46B C45B -179.9(11) . . . . ? C44B C45B C46B C41B 0(2) . . . . ? C31C P03 C11C C12C 143.4(10) . . . . ? C41C P03 C11C C12C -95.9(10) . . . . ? C21C P03 C11C C12C 24.6(11) . . . . ? C31C P03 C11C C16C -36.0(10) . . . . ? C41C P03 C11C C16C 84.6(10) . . . . ? C21C P03 C11C C16C -154.8(9) . . . . ? C16C C11C C12C C13C -3.1(17) . . . . ? P03 C11C C12C C13C 177.4(9) . . . . ? C11C C12C C13C C14C 0.5(19) . . . . ? C12C C13C C14C C15C 1(2) . . . . ? C13C C14C C15C C16C -1(2) . . . . ? C14C C15C C16C C11C -1.9(19) . . . . ? C12C C11C C16C C15C 3.8(17) . . . . ? P03 C11C C16C C15C -176.7(9) . . . . ? C31C P03 C21C C22C -5.8(12) . . . . ? C41C P03 C21C C22C -125.6(10) . . . . ? C11C P03 C21C C22C 112.8(10) . . . . ? C31C P03 C21C C26C 169.6(10) . . . . ? C41C P03 C21C C26C 49.8(11) . . . . ? C11C P03 C21C C26C -71.7(11) . . . . ? C26C C21C C22C C23C 2.4(19) . . . . ? P03 C21C C22C C23C 178.0(10) . . . . ? C21C C22C C23C C24C -2(2) . . . . ? C22C C23C C24C C25C 0(2) . . . . ? C23C C24C C25C C26C 0(2) . . . . ? C24C C25C C26C C21C 1(2) . . . . ? C22C C21C C26C C25C -1.9(18) . . . . ? P03 C21C C26C C25C -177.5(10) . . . . ? C41C P03 C31C C36C 25.6(12) . . . . ? C21C P03 C31C C36C -93.1(11) . . . . ? C11C P03 C31C C36C 146.1(10) . . . . ? C41C P03 C31C C32C -159.6(10) . . . . ? C21C P03 C31C C32C 81.7(11) . . . . ? C11C P03 C31C C32C -39.1(11) . . . . ? C36C C31C C32C C33C 0.3(19) . . . . ? P03 C31C C32C C33C -174.5(10) . . . . ? C31C C32C C33C C34C 0(2) . . . . ? C32C C33C C34C C35C -1(2) . . . . ? C33C C34C C35C C36C 2(2) . . . . ? C32C C31C C36C C35C 0.2(19) . . . . ? P03 C31C C36C C35C 175.1(10) . . . . ? C34C C35C C36C C31C -1(2) . . . . ? C31C P03 C41C C46C -101.6(11) . . . . ? C21C P03 C41C C46C 16.9(12) . . . . ? C11C P03 C41C C46C 139.2(11) . . . . ? C31C P03 C41C C42C 74.1(13) . . . . ? C21C P03 C41C C42C -167.3(11) . . . . ? C11C P03 C41C C42C -45.0(13) . . . . ? C46C C41C C42C C43C 1(2) . . . . ? P03 C41C C42C C43C -174.9(15) . . . . ? C41C C42C C43C C44C -1(3) . . . . ? C42C C43C C44C C45C 1(3) . . . . ? C43C C44C C45C C46C -1(3) . . . . ? C44C C45C C46C C41C 1(2) . . . . ? C42C C41C C46C C45C -1(2) . . . . ? P03 C41C C46C C45C 174.7(11) . . . . ? C31D P04 C11D C16D -79.4(13) . . . . ? C41D P04 C11D C16D 40.1(14) . . . . ? C21D P04 C11D C16D 161.4(12) . . . . ? C31D P04 C11D C12D 98.4(11) . . . . ? C41D P04 C11D C12D -142.2(11) . . . . ? C21D P04 C11D C12D -20.9(13) . . . . ? C16D C11D C12D C13D -2(2) . . . . ? P04 C11D C12D C13D -179.9(10) . . . . ? C11D C12D C13D C14D 1(2) . . . . ? C12D C13D C14D C15D 0(2) . . . . ? C13D C14D C15D C16D 1(2) . . . . ? C12D C11D C16D C15D 2(2) . . . . ? P04 C11D C16D C15D -179.8(13) . . . . ? C14D C15D C16D C11D -2(3) . . . . ? C31D P04 C21D C22D 149.0(10) . . . . ? C11D P04 C21D C22D -89.7(11) . . . . ? C41D P04 C21D C22D 28.9(12) . . . . ? C31D P04 C21D C26D -34.3(11) . . . . ? C11D P04 C21D C26D 87.1(11) . . . . ? C41D P04 C21D C26D -154.3(10) . . . . ? C26D C21D C22D C23D -0.2(18) . . . . ? P04 C21D C22D C23D 176.5(10) . . . . ? C21D C22D C23D C24D 2(2) . . . . ? C22D C23D C24D C25D -2(2) . . . . ? C23D C24D C25D C26D 1(2) . . . . ? C24D C25D C26D C21D 1(2) . . . . ? C22D C21D C26D C25D -1.0(18) . . . . ? P04 C21D C26D C25D -177.8(9) . . . . ? C11D P04 C31D C36D -163.9(10) . . . . ? C41D P04 C31D C36D 77.3(11) . . . . ? C21D P04 C31D C36D -44.7(11) . . . . ? C11D P04 C31D C32D 14.8(13) . . . . ? C41D P04 C31D C32D -104.0(11) . . . . ? C21D P04 C31D C32D 134.0(11) . . . . ? C36D C31D C32D C33D -1(2) . . . . ? P04 C31D C32D C33D -179.5(11) . . . . ? C31D C32D C33D C34D 0(2) . . . . ? C32D C33D C34D C35D 0(2) . . . . ? C33D C34D C35D C36D 1(2) . . . . ? C32D C31D C36D C35D 1.5(19) . . . . ? P04 C31D C36D C35D -179.8(10) . . . . ? C34D C35D C36D C31D -2(2) . . . . ? C31D P04 C41D C42D 169.4(10) . . . . ? C11D P04 C41D C42D 48.1(11) . . . . ? C21D P04 C41D C42D -70.9(11) . . . . ? C31D P04 C41D C46D -10.1(12) . . . . ? C11D P04 C41D C46D -131.4(10) . . . . ? C21D P04 C41D C46D 109.6(11) . . . . ? C46D C41D C42D C43D -2.2(19) . . . . ? P04 C41D C42D C43D 178.3(10) . . . . ? C41D C42D C43D C44D 2(2) . . . . ? C42D C43D C44D C45D -1(2) . . . . ? C43D C44D C45D C46D 0(2) . . . . ? C44D C45D C46D C41D 0(2) . . . . ? C42D C41D C46D C45D 1.2(19) . . . . ? P04 C41D C46D C45D -179.3(10) . . . . ? C21E P05 C11E C16E -127.6(10) . . . . ? C31E P05 C11E C16E -7.7(12) . . . . ? C41E P05 C11E C16E 110.7(11) . . . . ? C21E P05 C11E C12E 49.9(12) . . . . ? C31E P05 C11E C12E 169.8(11) . . . . ? C41E P05 C11E C12E -71.8(12) . . . . ? C16E C11E C12E C13E -3(2) . . . . ? P05 C11E C12E C13E 179.7(12) . . . . ? C11E C12E C13E C14E 1(2) . . . . ? C12E C13E C14E C15E 1(2) . . . . ? C13E C14E C15E C16E 0(2) . . . . ? C12E C11E C16E C15E 3.2(19) . . . . ? P05 C11E C16E C15E -179.3(9) . . . . ? C14E C15E C16E C11E -1.7(19) . . . . ? C31E P05 C21E C26E 116.8(11) . . . . ? C41E P05 C21E C26E -3.7(13) . . . . ? C11E P05 C21E C26E -124.7(11) . . . . ? C31E P05 C21E C22E -65.7(11) . . . . ? C41E P05 C21E C22E 173.9(10) . . . . ? C11E P05 C21E C22E 52.9(11) . . . . ? C26E C21E C22E C23E -2.0(19) . . . . ? P05 C21E C22E C23E -179.7(10) . . . . ? C21E C22E C23E C24E 0(2) . . . . ? C22E C23E C24E C25E 1(2) . . . . ? C23E C24E C25E C26E -2(2) . . . . ? C22E C21E C26E C25E 2(2) . . . . ? P05 C21E C26E C25E 179.2(11) . . . . ? C24E C25E C26E C21E 0(2) . . . . ? C21E P05 C31E C32E -168.2(9) . . . . ? C41E P05 C31E C32E -46.0(12) . . . . ? C11E P05 C31E C32E 73.4(11) . . . . ? C21E P05 C31E C36E 13.9(12) . . . . ? C41E P05 C31E C36E 136.2(11) . . . . ? C11E P05 C31E C36E -104.4(11) . . . . ? C36E C31E C32E C33E 2.5(18) . . . . ? P05 C31E C32E C33E -175.4(10) . . . . ? C31E C32E C33E C34E -1(2) . . . . ? C32E C33E C34E C35E -1(2) . . . . ? C33E C34E C35E C36E 2(2) . . . . ? C34E C35E C36E C31E 0(2) . . . . ? C32E C31E C36E C35E -2.1(18) . . . . ? P05 C31E C36E C35E 175.8(10) . . . . ? C21E P05 C41E C46E 65.3(13) . . . . ? C31E P05 C41E C46E -56.4(13) . . . . ? C11E P05 C41E C46E -174.9(11) . . . . ? C21E P05 C41E C42E -117.8(12) . . . . ? C31E P05 C41E C42E 120.5(12) . . . . ? C11E P05 C41E C42E 2.0(14) . . . . ? C46E C41E C42E C43E 1(2) . . . . ? P05 C41E C42E C43E -175.5(13) . . . . ? C41E C42E C43E C44E -3(3) . . . . ? C42E C43E C44E C45E 2(3) . . . . ? C43E C44E C45E C46E 2(3) . . . . ? C42E C41E C46E C45E 2(2) . . . . ? P05 C41E C46E C45E 179.1(12) . . . . ? C44E C45E C46E C41E -4(2) . . . . ? C41F P06 C11F C12F 142.9(11) . . . . ? C21F P06 C11F C12F 21.2(12) . . . . ? C31F P06 C11F C12F -97.5(11) . . . . ? C41F P06 C11F C16F -38.0(12) . . . . ? C21F P06 C11F C16F -159.7(10) . . . . ? C31F P06 C11F C16F 81.6(11) . . . . ? C16F C11F C12F C13F 2.0(19) . . . . ? P06 C11F C12F C13F -178.9(10) . . . . ? C11F C12F C13F C14F -2(2) . . . . ? C12F C13F C14F C15F 1(2) . . . . ? C13F C14F C15F C16F 1(2) . . . . ? C12F C11F C16F C15F -0.1(18) . . . . ? P06 C11F C16F C15F -179.2(9) . . . . ? C14F C15F C16F C11F -1.5(19) . . . . ? C41F P06 C21F C26F 111.6(11) . . . . ? C11F P06 C21F C26F -127.6(11) . . . . ? C31F P06 C21F C26F -9.0(13) . . . . ? C41F P06 C21F C22F -70.7(11) . . . . ? C11F P06 C21F C22F 50.0(12) . . . . ? C31F P06 C21F C22F 168.6(10) . . . . ? C26F C21F C22F C23F -0.5(19) . . . . ? P06 C21F C22F C23F -178.2(10) . . . . ? C21F C22F C23F C24F 0(2) . . . . ? C22F C23F C24F C25F 0(2) . . . . ? C23F C24F C25F C26F 1(2) . . . . ? C22F C21F C26F C25F 1(2) . . . . ? P06 C21F C26F C25F 178.3(10) . . . . ? C24F C25F C26F C21F -1(2) . . . . ? C41F P06 C31F C32F 138.6(10) . . . . ? C21F P06 C31F C32F -99.7(11) . . . . ? C11F P06 C31F C32F 18.9(12) . . . . ? C41F P06 C31F C36F -42.2(11) . . . . ? C21F P06 C31F C36F 79.5(11) . . . . ? C11F P06 C31F C36F -161.9(10) . . . . ? C36F C31F C32F C33F -0.3(19) . . . . ? P06 C31F C32F C33F 178.9(10) . . . . ? C31F C32F C33F C34F 0(2) . . . . ? C32F C33F C34F C35F 0(2) . . . . ? C33F C34F C35F C36F -1(2) . . . . ? C32F C31F C36F C35F 0(2) . . . . ? P06 C31F C36F C35F -179.0(10) . . . . ? C34F C35F C36F C31F 0(2) . . . . ? C21F P06 C41F C46F 29.2(12) . . . . ? C11F P06 C41F C46F -91.1(10) . . . . ? C31F P06 C41F C46F 149.6(10) . . . . ? C21F P06 C41F C42F -153.7(9) . . . . ? C11F P06 C41F C42F 86.0(11) . . . . ? C31F P06 C41F C42F -33.3(11) . . . . ? C46F C41F C42F C43F -0.7(18) . . . . ? P06 C41F C42F C43F -177.9(9) . . . . ? C41F C42F C43F C44F 0.0(19) . . . . ? C42F C43F C44F C45F 1(2) . . . . ? C43F C44F C45F C46F -1(2) . . . . ? C42F C41F C46F C45F 0.8(18) . . . . ? P06 C41F C46F C45F 178.0(9) . . . . ? C44F C45F C46F C41F -0.2(19) . . . . ? C21G P07 C11G C12G -19.8(12) . . . . ? C41G P07 C11G C12G -142.1(10) . . . . ? C31G P07 C11G C12G 99.0(11) . . . . ? C21G P07 C11G C16G 163.7(10) . . . . ? C41G P07 C11G C16G 41.3(12) . . . . ? C31G P07 C11G C16G -77.6(11) . . . . ? C16G C11G C12G C13G 1(2) . . . . ? P07 C11G C12G C13G -175.9(11) . . . . ? C11G C12G C13G C14G 2(2) . . . . ? C12G C13G C14G C15G -2(3) . . . . ? C13G C14G C15G C16G 0(2) . . . . ? C14G C15G C16G C11G 2(2) . . . . ? C12G C11G C16G C15G -2(2) . . . . ? P07 C11G C16G C15G 174.3(11) . . . . ? C41G P07 C21G C22G 40.6(12) . . . . ? C11G P07 C21G C22G -78.7(12) . . . . ? C31G P07 C21G C22G 163.1(11) . . . . ? C41G P07 C21G C26G -145.4(9) . . . . ? C11G P07 C21G C26G 95.3(10) . . . . ? C31G P07 C21G C26G -22.9(11) . . . . ? C26G C21G C22G C23G 2(2) . . . . ? P07 C21G C22G C23G 176.0(12) . . . . ? C21G C22G C23G C24G -1(2) . . . . ? C22G C23G C24G C25G -1(2) . . . . ? C23G C24G C25G C26G 1(2) . . . . ? C24G C25G C26G C21G 0(2) . . . . ? C22G C21G C26G C25G -1.5(19) . . . . ? P07 C21G C26G C25G -175.7(10) . . . . ? C21G P07 C31G C32G 135.8(10) . . . . ? C41G P07 C31G C32G -100.2(10) . . . . ? C11G P07 C31G C32G 17.2(12) . . . . ? C21G P07 C31G C36G -47.4(11) . . . . ? C41G P07 C31G C36G 76.6(11) . . . . ? C11G P07 C31G C36G -166.0(10) . . . . ? C36G C31G C32G C33G 3.6(18) . . . . ? P07 C31G C32G C33G -179.5(9) . . . . ? C31G C32G C33G C34G -1.6(19) . . . . ? C32G C33G C34G C35G 0.0(19) . . . . ? C33G C34G C35G C36G -1(2) . . . . ? C34G C35G C36G C31G 3(2) . . . . ? C32G C31G C36G C35G -4.2(18) . . . . ? P07 C31G C36G C35G 178.9(10) . . . . ? C21G P07 C41G C46G 110.4(10) . . . . ? C11G P07 C41G C46G -129.4(9) . . . . ? C31G P07 C41G C46G -11.6(11) . . . . ? C21G P07 C41G C42G -68.3(11) . . . . ? C11G P07 C41G C42G 51.9(11) . . . . ? C31G P07 C41G C42G 169.7(10) . . . . ? C46G C41G C42G C43G 1.3(19) . . . . ? P07 C41G C42G C43G -180.0(10) . . . . ? C41G C42G C43G C44G -3(2) . . . . ? C42G C43G C44G C45G 3(2) . . . . ? C43G C44G C45G C46G -1.4(19) . . . . ? C42G C41G C46G C45G 0.1(17) . . . . ? P07 C41G C46G C45G -178.6(9) . . . . ? C44G C45G C46G C41G 0.0(18) . . . . ? C41H P08 C11H C12H -152.4(10) . . . . ? C31H P08 C11H C12H 86.8(11) . . . . ? C21H P08 C11H C12H -33.4(11) . . . . ? C41H P08 C11H C16H 31.8(12) . . . . ? C31H P08 C11H C16H -89.0(12) . . . . ? C21H P08 C11H C16H 150.8(11) . . . . ? C16H C11H C12H C13H -1.2(19) . . . . ? P08 C11H C12H C13H -177.1(10) . . . . ? C11H C12H C13H C14H 0(2) . . . . ? C12H C13H C14H C15H 0(2) . . . . ? C13H C14H C15H C16H 1(3) . . . . ? C14H C15H C16H C11H -2(2) . . . . ? C12H C11H C16H C15H 2(2) . . . . ? P08 C11H C16H C15H 178.1(12) . . . . ? C41H P08 C21H C26H 32.6(11) . . . . ? C11H P08 C21H C26H -87.1(10) . . . . ? C31H P08 C21H C26H 153.2(9) . . . . ? C41H P08 C21H C22H -154.7(9) . . . . ? C11H P08 C21H C22H 85.7(10) . . . . ? C31H P08 C21H C22H -34.1(11) . . . . ? C26H C21H C22H C23H -0.3(18) . . . . ? P08 C21H C22H C23H -173.1(10) . . . . ? C21H C22H C23H C24H 0.1(19) . . . . ? C22H C23H C24H C25H -0.9(19) . . . . ? C23H C24H C25H C26H 1.9(19) . . . . ? C22H C21H C26H C25H 1.3(18) . . . . ? P08 C21H C26H C25H 174.0(9) . . . . ? C24H C25H C26H C21H -2.0(19) . . . . ? C41H P08 C31H C32H -100.1(10) . . . . ? C11H P08 C31H C32H 20.3(11) . . . . ? C21H P08 C31H C32H 140.2(9) . . . . ? C41H P08 C31H C36H 77.4(11) . . . . ? C11H P08 C31H C36H -162.2(9) . . . . ? C21H P08 C31H C36H -42.3(11) . . . . ? C36H C31H C32H C33H 1.2(17) . . . . ? P08 C31H C32H C33H 178.7(8) . . . . ? C31H C32H C33H C34H -0.4(17) . . . . ? C32H C33H C34H C35H 0.9(19) . . . . ? C33H C34H C35H C36H -2(2) . . . . ? C34H C35H C36H C31H 3.1(19) . . . . ? C32H C31H C36H C35H -2.5(18) . . . . ? P08 C31H C36H C35H 180.0(10) . . . . ? C11H P08 C41H C42H 40.1(12) . . . . ? C31H P08 C41H C42H 160.2(10) . . . . ? C21H P08 C41H C42H -79.4(11) . . . . ? C11H P08 C41H C46H -142.8(10) . . . . ? C31H P08 C41H C46H -22.7(12) . . . . ? C21H P08 C41H C46H 97.7(10) . . . . ? C46H C41H C42H C43H -1.7(19) . . . . ? P08 C41H C42H C43H 175.5(10) . . . . ? C41H C42H C43H C44H 0(2) . . . . ? C42H C43H C44H C45H 1(2) . . . . ? C43H C44H C45H C46H -1(2) . . . . ? C44H C45H C46H C41H -0.4(18) . . . . ? C42H C41H C46H C45H 1.8(18) . . . . ? P08 C41H C46H C45H -175.3(9) . . . . ? C21I P09 C11I C12I -36.0(14) . . . . ? C31I P09 C11I C12I 83.0(13) . . . . ? C41I P09 C11I C12I -156.3(12) . . . . ? C21I P09 C11I C16I 147.9(12) . . . . ? C31I P09 C11I C16I -93.1(13) . . . . ? C41I P09 C11I C16I 27.5(15) . . . . ? C16I C11I C12I C13I 3(2) . . . . ? P09 C11I C12I C13I -173.6(12) . . . . ? C11I C12I C13I C14I -3(2) . . . . ? C12I C13I C14I C15I 3(3) . . . . ? C13I C14I C15I C16I -2(3) . . . . ? C14I C15I C16I C11I 2(3) . . . . ? C12I C11I C16I C15I -2(2) . . . . ? P09 C11I C16I C15I 174.4(13) . . . . ? C11I P09 C21I C22I -53.1(13) . . . . ? C31I P09 C21I C22I -172.0(11) . . . . ? C41I P09 C21I C22I 66.1(13) . . . . ? C11I P09 C21I C26I 129.1(11) . . . . ? C31I P09 C21I C26I 10.2(12) . . . . ? C41I P09 C21I C26I -111.8(12) . . . . ? C26I C21I C22I C23I 1(2) . . . . ? P09 C21I C22I C23I -176.4(10) . . . . ? C21I C22I C23I C24I -1(2) . . . . ? C22I C23I C24I C25I 0(2) . . . . ? C23I C24I C25I C26I 1.4(19) . . . . ? C24I C25I C26I C21I -1.0(19) . . . . ? C22I C21I C26I C25I -0.5(19) . . . . ? P09 C21I C26I C25I 177.4(10) . . . . ? C11I P09 C31I C36I 174.2(11) . . . . ? C21I P09 C31I C36I -66.7(13) . . . . ? C41I P09 C31I C36I 55.0(13) . . . . ? C11I P09 C31I C32I -3.1(13) . . . . ? C21I P09 C31I C32I 116.0(11) . . . . ? C41I P09 C31I C32I -122.3(11) . . . . ? C36I C31I C32I C33I 2(2) . . . . ? P09 C31I C32I C33I 179.0(10) . . . . ? C31I C32I C33I C34I -3(2) . . . . ? C32I C33I C34I C35I 4(2) . . . . ? C33I C34I C35I C36I -4(2) . . . . ? C32I C31I C36I C35I -2(2) . . . . ? P09 C31I C36I C35I -178.8(11) . . . . ? C34I C35I C36I C31I 3(2) . . . . ? C11I P09 C41I C46I -124.8(14) . . . . ? C21I P09 C41I C46I 115.6(14) . . . . ? C31I P09 C41I C46I -5.3(15) . . . . ? C11I P09 C41I C42I 54.8(14) . . . . ? C21I P09 C41I C42I -64.8(14) . . . . ? C31I P09 C41I C42I 174.3(12) . . . . ? C46I C41I C42I C43I -2(3) . . . . ? P09 C41I C42I C43I 178.3(13) . . . . ? C41I C42I C43I C44I -1(3) . . . . ? C42I C43I C44I C45I 2(4) . . . . ? C43I C44I C45I C46I 0(4) . . . . ? C42I C41I C46I C45I 4(2) . . . . ? P09 C41I C46I C45I -176.5(13) . . . . ? C44I C45I C46I C41I -3(3) . . . . ? S18 O182 Yb1 O79W -23.7(18) . . . . ? S18 O182 Yb1 O75W 178.6(9) . . . . ? S18 O182 Yb1 O79W 85.4(15) . . . 2_565 ? S18 O182 Yb1 O78W -54.7(14) . . . . ? S18 O182 Yb1 O77W -130.4(15) . . . . ? S18 O182 Yb1 O76W 156.2(16) . . . . ? S18 O182 Yb1 Yb1 47.1(18) . . . 2_565 ? O75W Yb1 O79W Yb1 -82.8(8) . . . 2_565 ? O79W Yb1 O79W Yb1 0.000(1) 2_565 . . 2_565 ? O78W Yb1 O79W Yb1 150.0(14) . . . 2_565 ? O77W Yb1 O79W Yb1 -156.6(7) . . . 2_565 ? O76W Yb1 O79W Yb1 -68(2) . . . 2_565 ? O182 Yb1 O79W Yb1 111.6(9) . . . 2_565 ? S22 O223 Yb2 O82W 47.1(15) . . . . ? S22 O223 Yb2 O80W -159.2(17) . . . 2_666 ? S22 O223 Yb2 O80W -154.4(18) . . . . ? S22 O223 Yb2 O81W 105.2(15) . . . . ? S22 O223 Yb2 O83W 132.6(16) . . . . ? S22 O223 Yb2 Yb2 -156.3(14) . . . 2_666 ? O224 S22 Yb2 O223 106.4(19) . . . . ? O226 S22 Yb2 O223 -153.1(16) . . . . ? O221 S22 Yb2 O223 -106.7(14) . . . . ? O225 S22 Yb2 O223 -43.5(16) . . . . ? O222 S22 Yb2 O223 143.3(17) . . . . ? C224 S22 Yb2 O223 53.8(19) . . . . ? O224 S22 Yb2 O82W -25.5(14) . . . . ? O226 S22 Yb2 O82W 75.0(9) . . . . ? O221 S22 Yb2 O82W 121.5(9) . . . . ? O223 S22 Yb2 O82W -131.9(16) . . . . ? O225 S22 Yb2 O82W -175.4(9) . . . . ? O222 S22 Yb2 O82W 11.4(9) . . . . ? C224 S22 Yb2 O82W -78.1(9) . . . . ? O224 S22 Yb2 O80W 143(3) . . . 2_666 ? O226 S22 Yb2 O80W -116(3) . . . 2_666 ? O221 S22 Yb2 O80W -70(3) . . . 2_666 ? O223 S22 Yb2 O80W 37(3) . . . 2_666 ? O225 S22 Yb2 O80W -7(3) . . . 2_666 ? O222 S22 Yb2 O80W 180(3) . . . 2_666 ? C224 S22 Yb2 O80W 90(3) . . . 2_666 ? O224 S22 Yb2 O80W 129.1(14) . . . . ? O226 S22 Yb2 O80W -130.4(9) . . . . ? O221 S22 Yb2 O80W -83.9(9) . . . . ? O223 S22 Yb2 O80W 22.8(16) . . . . ? O225 S22 Yb2 O80W -20.7(9) . . . . ? O222 S22 Yb2 O80W 166.1(9) . . . . ? C224 S22 Yb2 O80W 76.6(10) . . . . ? O224 S22 Yb2 O81W 14.8(14) . . . . ? O226 S22 Yb2 O81W 115.3(14) . . . . ? O221 S22 Yb2 O81W 161.7(14) . . . . ? O223 S22 Yb2 O81W -91.6(16) . . . . ? O225 S22 Yb2 O81W -135.1(15) . . . . ? O222 S22 Yb2 O81W 51.7(14) . . . . ? C224 S22 Yb2 O81W -37.8(15) . . . . ? O224 S22 Yb2 O83W 61.5(14) . . . . ? O226 S22 Yb2 O83W 162.0(9) . . . . ? O221 S22 Yb2 O83W -151.5(8) . . . . ? O223 S22 Yb2 O83W -44.8(16) . . . . ? O225 S22 Yb2 O83W -88.3(9) . . . . ? O222 S22 Yb2 O83W 98.4(9) . . . . ? C224 S22 Yb2 O83W 8.9(9) . . . . ? O224 S22 Yb2 Yb2 132.7(14) . . . 2_666 ? O226 S22 Yb2 Yb2 -126.8(9) . . . 2_666 ? O221 S22 Yb2 Yb2 -80.3(8) . . . 2_666 ? O223 S22 Yb2 Yb2 26.3(16) . . . 2_666 ? O225 S22 Yb2 Yb2 -17.2(9) . . . 2_666 ? O222 S22 Yb2 Yb2 169.6(9) . . . 2_666 ? C224 S22 Yb2 Yb2 80.1(9) . . . 2_666 ? O223 Yb2 O80W Yb2 -177.1(16) . . . 2_666 ? O82W Yb2 O80W Yb2 -136(2) . . . 2_666 ? O80W Yb2 O80W Yb2 0.000(2) 2_666 . . 2_666 ? O81W Yb2 O80W Yb2 -52.0(18) . . . 2_666 ? O83W Yb2 O80W Yb2 -94.9(13) . . . 2_666 ? S22 Yb2 O80W Yb2 175.0(13) . . . 2_666 ? S18 O186 Yb1' O75' 131(2) . . . 2_565 ? S18 O186 Yb1' O77' -114.3(18) . . . 2_565 ? S18 O186 Yb1' Yb1' -151.2(17) . . . 2_565 ? S18 O186 Yb1' O77' 87(2) . . . . ? S18 O186 Yb1' O76' -4.4(18) . . . . ? S18 O186 Yb1' O75' -76(2) . . . . ? O75' Yb1' O75' Yb1' 0.000(2) 2_565 . . 2_565 ? O77' Yb1' O75' Yb1' -100.2(19) 2_565 . . 2_565 ? O77' Yb1' O75' Yb1' 51.6(14) . . . 2_565 ? O186 Yb1' O75' Yb1' -137.6(14) . . . 2_565 ? O76' Yb1' O75' Yb1' 151.1(13) . . . 2_565 ? O75' Yb1' O77' Yb1' 112.4(15) 2_565 . . 2_565 ? O77' Yb1' O77' Yb1' 0.000(8) 2_565 . . 2_565 ? O186 Yb1' O77' Yb1' 151.7(18) . . . 2_565 ? O76' Yb1' O77' Yb1' -119.9(14) . . . 2_565 ? O75' Yb1' O77' Yb1' -38.8(10) . . . 2_565 ? S22 O224 Yb2' O78' 18(2) . . . 2_666 ? S22 O224 Yb2' O80' 151.5(16) . . . . ? S22 O224 Yb2' O78' -6.8(19) . . . . ? S22 O224 Yb2' Yb2' -0.1(18) . . . 2_666 ? O78' Yb2' O78' Yb2' 0.000(7) 2_666 . . 2_666 ? O80' Yb2' O78' Yb2' -110(3) . . . 2_666 ? O224 Yb2' O78' Yb2' 30(3) . . . 2_666 ? _diffrn_measured_fraction_theta_max 0.933 _diffrn_reflns_theta_full 25.18 _diffrn_measured_fraction_theta_full 0.933 _refine_diff_density_max 1.496 _refine_diff_density_min -1.003 _refine_diff_density_rms 0.136