# Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2005 data_global _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 _publ_contact_author_name 'Prof Colin Raston' _publ_contact_author_address ; Chemistry University of Western Australia 35 Stirling Hwy Perth WA 6009 AUSTRALIA ; _publ_section_title ; Molecular capsules based on p-sulfonato-calix[6]arene shrouding two tetra-phenyl phosphonium cations ; 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 ; 'Allan H. White' ; Chemistry Section, M313, School of Biomedical and Chemical Sciences, University of Western Australia, 35 Stirling Highway, Crawley, 6009, W.A., Australia ; # 4. TEXT _publ_section_synopsis ; Should be filled up ; _publ_section_abstract ; The formation of discrete molecular capsules of p-sulfonato-calix[6]arene, confining two tetra-phenyl phosphonium cations, and stabilized by a pair of aquated lanthanide ions, and seventy water molecules, gives rise to a highly tunnelled structure, in contrast to the usual clay bilayer arrangment. ; _publ_contact_author_email mmakha@chem.uwa.edu.au data_crmiv2 _database_code_depnum_ccdc_archive 'CCDC 251661' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety '2(C42 H29 O24 S6), 8(C24 H20 P), 2(H16 O8 Yb), 71(H2 O)' _chemical_formula_sum 'C276 H392 O135 P8 S12 Yb2' _chemical_formula_weight 6848.46 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 19.680(5) _cell_length_b 20.579(5) _cell_length_c 21.631(5) _cell_angle_alpha 71.369(5) _cell_angle_beta 84.534(5) _cell_angle_gamma 89.451(5) _cell_volume 8262(3) _cell_formula_units_Z 1 _cell_measurement_temperature 153(2) _cell_measurement_reflns_used 4381 _cell_measurement_theta_min 2.24 _cell_measurement_theta_max 27.6 _exptl_crystal_description prism _exptl_crystal_colour colorless _exptl_crystal_size_max 0.36 _exptl_crystal_size_mid 0.24 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.377 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3580 _exptl_absorpt_coefficient_mu 0.771 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7689 _exptl_absorpt_correction_T_max 0.8611 _exptl_absorpt_process_details 'SADABS - Bruker area detector absorption corrections' _exptl_special_details ; ? ; _diffrn_ambient_temperature 153(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker AXS CCD' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 35404 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.2244 _diffrn_reflns_limit_h_min -25 _diffrn_reflns_limit_h_max 25 _diffrn_reflns_limit_k_min -25 _diffrn_reflns_limit_k_max 26 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_theta_min 1.89 _diffrn_reflns_theta_max 27.76 _reflns_number_total 35404 _reflns_number_gt 17216 _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^)+(0.1450P)^2^+88.4149P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 35404 _refine_ls_number_parameters 1960 _refine_ls_number_restraints 156 _refine_ls_R_factor_all 0.2157 _refine_ls_R_factor_gt 0.1152 _refine_ls_wR_factor_ref 0.3523 _refine_ls_wR_factor_gt 0.2963 _refine_ls_goodness_of_fit_ref 1.033 _refine_ls_restrained_S_all 1.032 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Yb1 Yb 0.92749(3) 0.84105(3) -0.00502(3) 0.02637(16) Uani 1 1 d . . . O1W O 0.8094(4) 0.8487(5) 0.0034(5) 0.040(2) Uani 1 1 d . . . H1WA H 0.7835 0.8200 0.0331 0.060 Uiso 1 1 d . . . H1WB H 0.7842 0.8820 -0.0140 0.060 Uiso 1 1 d . . . O2W O 0.8973(4) 0.9389(4) -0.0879(4) 0.032(2) Uani 1 1 d . . . H2WA H 0.8791 0.9409 -0.1226 0.048 Uiso 1 1 d . . . H2WB H 0.9188 0.9766 -0.0954 0.048 Uiso 1 1 d . . . O3W O 0.9436(4) 0.9311(5) 0.0321(4) 0.036(2) Uani 1 1 d . . . H3WA H 0.9210 0.9675 0.0272 0.054 Uiso 1 1 d . . . H3WB H 0.9723 0.9309 0.0591 0.054 Uiso 1 1 d . . . O4W O 0.8917(4) 0.7997(4) 0.1095(4) 0.033(2) Uani 1 1 d . . . H4WA H 0.8785 0.7579 0.1245 0.050 Uiso 1 1 d . . . H4WB H 0.8704 0.8200 0.1338 0.050 Uiso 1 1 d . . . O5W O 1.0210(4) 0.7959(5) 0.0515(4) 0.040(2) Uani 1 1 d . . . H5WA H 1.0553 0.7798 0.0347 0.060 Uiso 1 1 d . . . H5WB H 1.0203 0.7783 0.0928 0.060 Uiso 1 1 d . . . O6W O 0.8962(4) 0.7243(4) 0.0226(4) 0.036(2) Uani 1 1 d . . . H6WA H 0.9154 0.6999 0.0012 0.054 Uiso 1 1 d . . . H6WB H 0.8867 0.6981 0.0618 0.054 Uiso 1 1 d . . . O7W O 0.9299(4) 0.8073(4) -0.0983(4) 0.035(2) Uani 1 1 d . . . H7WA H 0.9392 0.7655 -0.0925 0.052 Uiso 1 1 d . . . H7WB H 0.9300 0.8267 -0.1394 0.052 Uiso 1 1 d . . . O8W O 1.0308(4) 0.8846(5) -0.0681(4) 0.035(2) Uani 1 1 d . . . H8WA H 1.0598 0.9042 -0.0529 0.052 Uiso 1 1 d . . . H8WB H 1.0365 0.9019 -0.1096 0.052 Uiso 1 1 d . . . O9W O 1.0414(5) 0.3307(5) 0.0672(5) 0.046(3) Uani 1 1 d . . . H9WA H 1.0439 0.3516 0.0951 0.069 Uiso 1 1 d . . . H9WB H 1.0058 0.3452 0.0482 0.069 Uiso 1 1 d . . . O10W O 0.9429(5) 0.9100(6) 0.2317(6) 0.068(4) Uani 1 1 d . . . H101 H 0.9431 0.9531 0.2241 0.101 Uiso 1 1 d . . . H102 H 0.9073 0.9006 0.2164 0.101 Uiso 1 1 d . . . O11W O 0.8744(4) 0.0501(5) 0.0202(4) 0.037(2) Uani 1 1 d . . . H111 H 0.8611 0.0708 -0.0172 0.056 Uiso 1 1 d . . . H112 H 0.8389 0.0330 0.0457 0.056 Uiso 1 1 d . . . O12W O 1.3348(4) 0.8881(4) 0.2464(4) 0.036(2) Uani 1 1 d . . . H121 H 1.3512 0.8532 0.2380 0.054 Uiso 1 1 d . . . H122 H 1.3078 0.9068 0.2176 0.054 Uiso 1 1 d . . . O13W O 1.1445(4) 0.3366(5) -0.1495(4) 0.037(2) Uani 1 1 d . . . H131 H 1.1836 0.3527 -0.1680 0.056 Uiso 1 1 d . . . H132 H 1.1148 0.3609 -0.1720 0.056 Uiso 1 1 d . . . O14W O 0.9650(4) 0.0643(5) -0.1195(4) 0.032(2) Uani 1 1 d . . . H141 H 0.9878 0.0773 -0.1569 0.048 Uiso 1 1 d . . . H142 H 0.9279 0.0861 -0.1227 0.048 Uiso 1 1 d . . . O15W O 1.2431(5) 0.9575(5) 0.1550(5) 0.043(2) Uani 1 1 d . . . H151 H 1.2169 0.9814 0.1723 0.065 Uiso 1 1 d . . . H152 H 1.2600 0.9842 0.1181 0.065 Uiso 1 1 d . . . O16W O 0.7070(4) 0.7726(5) 0.0946(4) 0.036(2) Uani 1 1 d . . . H161 H 0.7052 0.7313 0.1197 0.053 Uiso 1 1 d . . . H162 H 0.6798 0.7757 0.0656 0.053 Uiso 1 1 d . . . O17W O 0.9494(4) 0.0548(5) 0.2082(5) 0.043(2) Uani 1 1 d . . . H171 H 0.9830 0.0758 0.2158 0.065 Uiso 1 1 d . . . H172 H 0.9137 0.0725 0.2208 0.065 Uiso 1 1 d . . . O18W O 0.7206(5) 0.0406(6) 0.2087(5) 0.052(3) Uani 1 1 d . . . H181 H 0.6947 0.0052 0.2191 0.078 Uiso 1 1 d . . . H182 H 0.7012 0.0723 0.1809 0.078 Uiso 1 1 d . . . O19W O 0.8282(5) 0.1046(5) 0.2467(5) 0.047(3) Uani 1 1 d . . . H191 H 0.8248 0.1479 0.2326 0.070 Uiso 1 1 d . . . H192 H 0.7948 0.0883 0.2338 0.070 Uiso 1 1 d . . . O20W O 0.5196(5) 0.8650(5) 0.3255(5) 0.048(3) Uani 1 1 d . . . H201 H 0.4978 0.8946 0.2980 0.072 Uiso 1 1 d . . . H202 H 0.5203 0.8296 0.3132 0.072 Uiso 1 1 d . . . O21W O 0.7337(4) 0.7983(5) 0.2872(5) 0.041(2) Uani 1 1 d . . . H211 H 0.7080 0.7708 0.2775 0.061 Uiso 1 1 d . . . H212 H 0.7651 0.7738 0.3067 0.061 Uiso 1 1 d . . . O22W O 0.8280(5) 0.8737(5) 0.1831(5) 0.044(2) Uani 1 1 d . . . H221 H 0.7988 0.8519 0.2142 0.066 Uiso 1 1 d . . . H222 H 0.8088 0.9098 0.1612 0.066 Uiso 1 1 d . . . O23W O 0.9230(5) 0.3809(5) 0.0057(5) 0.055(3) Uani 1 1 d . . . H231 H 0.9122 0.4139 -0.0268 0.082 Uiso 1 1 d . . . H232 H 0.8907 0.3755 0.0362 0.082 Uiso 1 1 d . . . O24W O 1.1591(5) 0.8791(5) 0.1044(4) 0.040(2) Uani 1 1 d . . . H241 H 1.1852 0.9000 0.1213 0.061 Uiso 1 1 d . . . H242 H 1.1652 0.8366 0.1227 0.061 Uiso 1 1 d . . . O25W O 0.5168(5) 0.9902(5) 0.1083(6) 0.058(3) Uani 1 1 d . . . H251 H 0.4856 1.0165 0.0904 0.088 Uiso 1 1 d . . . H252 H 0.5049 0.9499 0.1105 0.088 Uiso 1 1 d . . . O26W O 0.4945(5) 0.8513(5) 0.1234(4) 0.044(2) Uani 1 1 d . . . H261 H 0.4664 0.8251 0.1530 0.065 Uiso 1 1 d . . . H262 H 0.4961 0.8371 0.0905 0.065 Uiso 1 1 d . . . O27W O 0.7079(4) 0.9478(5) -0.0380(5) 0.044(2) Uani 1 1 d . . . H271 H 0.6708 0.9325 -0.0458 0.066 Uiso 1 1 d . . . H272 H 0.6967 0.9724 -0.0138 0.066 Uiso 1 1 d . . . O28W O 0.6483(5) 0.9155(5) 0.2552(5) 0.051(3) Uani 1 1 d . . . H281 H 0.6093 0.9012 0.2754 0.076 Uiso 1 1 d . . . H282 H 0.6743 0.8811 0.2642 0.076 Uiso 1 1 d . . . O29W O 0.6708(6) 0.1559(6) 0.1192(5) 0.058(3) Uani 1 1 d . . . H291 H 0.7017 0.1862 0.1144 0.087 Uiso 1 1 d . . . H292 H 0.6620 0.1598 0.0805 0.087 Uiso 1 1 d . . . O30W O 0.8298(5) 0.7011(6) 0.3493(5) 0.056(3) Uani 1 1 d . . . H301 H 0.8125 0.6779 0.3283 0.084 Uiso 1 1 d . . . H302 H 0.8675 0.7182 0.3281 0.084 Uiso 1 1 d . . . O31W O 0.7679(5) 0.9921(6) 0.1088(5) 0.053(3) Uani 1 1 d . . . H311 H 0.7565 1.0061 0.1412 0.080 Uiso 1 1 d . . . H312 H 0.7344 0.9996 0.0855 0.080 Uiso 1 1 d . . . O32W O 0.6326(6) 0.8626(7) 0.1539(6) 0.068(4) Uani 1 1 d . . . H321 H 0.5909 0.8600 0.1473 0.102 Uiso 1 1 d . . . H322 H 0.6339 0.8787 0.1854 0.102 Uiso 1 1 d . . . O33W O 0.8632(7) 0.2644(6) -0.0107(7) 0.088(5) Uani 1 1 d . . . H331 H 0.8340 0.2554 0.0227 0.131 Uiso 1 1 d . . . H332 H 0.8857 0.2998 -0.0117 0.131 Uiso 1 1 d . . . O34W O 1.0050(5) 0.2080(7) 0.3021(5) 0.061(3) Uani 1 1 d . . . H341 H 1.0217 0.1879 0.2755 0.092 Uiso 1 1 d . . . H342 H 0.9841 0.2428 0.2801 0.092 Uiso 1 1 d . . . O35W O 0.4491(5) 0.9651(5) 0.2414(5) 0.052(3) Uani 1 1 d . . . H351 H 0.4136 0.9410 0.2435 0.078 Uiso 1 1 d . . . H352 H 0.4693 0.9724 0.2032 0.078 Uiso 1 1 d . . . O36W O 0.6534(6) 1.0215(6) 0.0406(6) 0.064(3) Uani 1 1 d . . . H361 H 0.6144 1.0086 0.0614 0.096 Uiso 1 1 d . . . H362 H 0.6522 1.0648 0.0241 0.096 Uiso 1 1 d . . . O37W O 0.9583(5) 0.7650(7) 0.2912(6) 0.064(3) Uani 1 1 d . . . H371 H 0.9523 0.8079 0.2755 0.097 Uiso 1 1 d . . . H372 H 0.9801 0.7529 0.2609 0.097 Uiso 1 1 d . . . O38W O 1.0302(5) 0.3959(5) -0.2019(5) 0.047(3) Uani 1 1 d . . . H381 H 1.0027 0.4284 -0.2037 0.070 Uiso 1 1 d . . . H382 H 1.0053 0.3608 -0.1969 0.070 Uiso 1 1 d . . . O39W O 0.9296(5) 0.3281(6) 0.2507(5) 0.051(3) Uani 1 1 d . . . H391 H 0.9614 0.3474 0.2212 0.077 Uiso 1 1 d . . . H392 H 0.9022 0.3084 0.2339 0.077 Uiso 1 1 d . . . O40W O 0.6389(5) 0.1668(5) -0.0108(5) 0.049(3) Uani 1 1 d . . . H401 H 0.6507 0.1947 -0.0488 0.073 Uiso 1 1 d . . . H402 H 0.5959 0.1695 -0.0040 0.073 Uiso 1 1 d . . . O41W O 0.9696(5) 0.2688(5) -0.1858(5) 0.046(3) Uani 1 1 d . . . H411 H 0.9269 0.2652 -0.1743 0.068 Uiso 1 1 d . . . H412 H 0.9745 0.2965 -0.2252 0.068 Uiso 1 1 d . . . O42W O 1.1710(5) 0.7362(6) 0.1593(9) 0.091(5) Uani 1 1 d . . . H421 H 1.2047 0.7334 0.1817 0.136 Uiso 1 1 d . . . H422 H 1.1734 0.7028 0.1441 0.136 Uiso 1 1 d . . . O43W O 0.5244(5) 0.7443(5) 0.2912(5) 0.047(3) Uani 1 1 d . . . H431 H 0.5592 0.7280 0.2756 0.071 Uiso 1 1 d . . . H432 H 0.4931 0.7464 0.2661 0.071 Uiso 1 1 d . . . O44W O 1.1729(11) 0.6372(11) 0.1101(12) 0.061(6) Uani 0.50 1 d P . . H441 H 1.1525 0.6009 0.1104 0.073 Uiso 0.50 1 d P . . H442 H 1.1599 0.6697 0.0784 0.073 Uiso 0.50 1 d P . . P1A P 0.69055(13) 0.54653(14) 0.02718(13) 0.0142(5) Uani 1 1 d . . . C11A C 0.6620(5) 0.4769(5) 0.0012(5) 0.014(2) Uani 1 1 d . . . C12A C 0.7045(5) 0.4244(6) -0.0054(5) 0.020(2) Uani 1 1 d U . . H12A H 0.7506 0.4245 0.0040 0.024 Uiso 1 1 calc R . . C13A C 0.6807(6) 0.3730(6) -0.0252(6) 0.025(3) Uani 1 1 d . . . H13A H 0.7097 0.3365 -0.0276 0.030 Uiso 1 1 calc R . . C14A C 0.6143(6) 0.3737(6) -0.0419(5) 0.027(3) Uani 1 1 d . . . H14A H 0.5985 0.3383 -0.0567 0.033 Uiso 1 1 calc R . . C15A C 0.5713(6) 0.4249(6) -0.0373(5) 0.023(3) Uani 1 1 d . . . H15A H 0.5260 0.4253 -0.0492 0.028 Uiso 1 1 calc R . . C16A C 0.5943(5) 0.4758(6) -0.0152(5) 0.020(2) Uani 1 1 d . . . H16A H 0.5641 0.5107 -0.0109 0.024 Uiso 1 1 calc R . . C21A C 0.6229(5) 0.5642(5) 0.0817(5) 0.014(2) Uani 1 1 d U . . C22A C 0.6019(5) 0.6322(6) 0.0722(5) 0.020(2) Uani 1 1 d . . . H22A H 0.6216 0.6687 0.0360 0.024 Uiso 1 1 calc R . . C23A C 0.5520(5) 0.6450(6) 0.1165(6) 0.021(2) Uani 1 1 d . . . H23A H 0.5376 0.6906 0.1107 0.026 Uiso 1 1 calc R . . C24A C 0.5227(5) 0.5906(6) 0.1700(5) 0.021(2) Uani 1 1 d . . . H24A H 0.4892 0.6001 0.2004 0.025 Uiso 1 1 calc R . . C25A C 0.5420(5) 0.5228(6) 0.1792(5) 0.019(2) Uani 1 1 d U . . H25A H 0.5213 0.4863 0.2150 0.022 Uiso 1 1 calc R . . C26A C 0.5927(5) 0.5094(5) 0.1348(5) 0.019(2) Uani 1 1 d . . . H26A H 0.6066 0.4637 0.1403 0.022 Uiso 1 1 calc R . . C31A C 0.7672(5) 0.5246(5) 0.0688(5) 0.017(2) Uani 1 1 d U . . C32A C 0.7653(5) 0.5054(6) 0.1358(6) 0.023(3) Uani 1 1 d . . . H32A H 0.7229 0.5022 0.1617 0.028 Uiso 1 1 calc R . . C33A C 0.8257(6) 0.4905(6) 0.1657(6) 0.029(3) Uani 1 1 d U . . H33A H 0.8242 0.4764 0.2121 0.035 Uiso 1 1 calc R . . C34A C 0.8869(6) 0.4960(7) 0.1288(7) 0.036(3) Uani 1 1 d . . . H34A H 0.9277 0.4870 0.1500 0.044 Uiso 1 1 calc R . . C35A C 0.8909(6) 0.5146(6) 0.0611(6) 0.032(3) Uani 1 1 d U . . H35A H 0.9336 0.5169 0.0359 0.039 Uiso 1 1 calc R . . C36A C 0.8298(5) 0.5301(6) 0.0302(6) 0.024(3) Uani 1 1 d . . . H36A H 0.8310 0.5440 -0.0162 0.029 Uiso 1 1 calc R . . C41A C 0.7090(5) 0.6219(5) -0.0417(5) 0.017(2) Uani 1 1 d . . . C42A C 0.6792(6) 0.6319(6) -0.1005(5) 0.020(2) Uani 1 1 d . . . H42A H 0.6501 0.5972 -0.1045 0.024 Uiso 1 1 calc R . . C43A C 0.6918(5) 0.6921(6) -0.1526(5) 0.024(3) Uani 1 1 d . . . H43A H 0.6726 0.6987 -0.1928 0.029 Uiso 1 1 calc R . . C44A C 0.7343(6) 0.7435(6) -0.1443(6) 0.032(3) Uani 1 1 d . . . H44A H 0.7450 0.7840 -0.1802 0.039 Uiso 1 1 calc R . . C45A C 0.7603(6) 0.7362(7) -0.0859(6) 0.032(3) Uani 1 1 d . . . H45A H 0.7854 0.7730 -0.0805 0.039 Uiso 1 1 calc R . . C46A C 0.7497(6) 0.6740(6) -0.0339(6) 0.027(3) Uani 1 1 d . . . H46A H 0.7697 0.6674 0.0059 0.033 Uiso 1 1 calc R . . P1B P 1.04989(14) 0.80293(14) 0.48338(14) 0.0186(6) Uani 1 1 d . . . C11B C 1.1227(6) 0.8024(6) 0.5299(6) 0.022(2) Uani 1 1 d . . . C12B C 1.1163(6) 0.8187(7) 0.5872(7) 0.036(3) Uani 1 1 d . . . H12B H 1.0740 0.8347 0.6012 0.043 Uiso 1 1 calc R . . C13B C 1.1718(8) 0.8116(8) 0.6252(7) 0.045(4) Uani 1 1 d . . . H13B H 1.1677 0.8218 0.6653 0.054 Uiso 1 1 calc R . . C14B C 1.2353(6) 0.7885(6) 0.6011(7) 0.036(3) Uani 1 1 d . . . H14B H 1.2735 0.7821 0.6260 0.043 Uiso 1 1 calc R . . C15B C 1.2405(6) 0.7762(6) 0.5440(7) 0.032(3) Uani 1 1 d . . . H15B H 1.2835 0.7636 0.5279 0.039 Uiso 1 1 calc R . . C16B C 1.1861(5) 0.7809(6) 0.5075(6) 0.027(3) Uani 1 1 d . . . H16B H 1.1910 0.7699 0.4678 0.032 Uiso 1 1 calc R . . C21B C 0.9970(5) 0.7269(6) 0.5212(5) 0.021(2) Uani 1 1 d . . . C22B C 0.9452(6) 0.7139(6) 0.4858(6) 0.025(3) Uani 1 1 d . . . H22B H 0.9403 0.7429 0.4425 0.030 Uiso 1 1 calc R . . C23B C 0.9012(6) 0.6576(6) 0.5155(7) 0.032(3) Uani 1 1 d . . . H23B H 0.8664 0.6480 0.4919 0.039 Uiso 1 1 calc R . . C24B C 0.9075(6) 0.6155(6) 0.5787(6) 0.029(3) Uani 1 1 d . . . H24B H 0.8761 0.5782 0.5983 0.034 Uiso 1 1 calc R . . C25B C 0.9590(5) 0.6270(6) 0.6140(6) 0.025(3) Uani 1 1 d . . . H25B H 0.9639 0.5972 0.6570 0.030 Uiso 1 1 calc R . . C26B C 1.0031(6) 0.6832(6) 0.5849(5) 0.023(2) Uani 1 1 d . . . H26B H 1.0380 0.6920 0.6087 0.027 Uiso 1 1 calc R . . C31B C 0.9955(5) 0.8763(5) 0.4792(6) 0.020(2) Uani 1 1 d . . . C32B C 0.9593(6) 0.8777(6) 0.5381(6) 0.029(3) Uani 1 1 d . . . H32B H 0.9637 0.8418 0.5780 0.034 Uiso 1 1 calc R . . C33B C 0.9165(6) 0.9333(6) 0.5368(6) 0.028(3) Uani 1 1 d . . . H33B H 0.8914 0.9350 0.5760 0.033 Uiso 1 1 calc R . . C34B C 0.9112(6) 0.9855(7) 0.4782(6) 0.031(3) Uani 1 1 d . . . H34B H 0.8840 1.0239 0.4780 0.037 Uiso 1 1 calc R . . C35B C 0.9450(6) 0.9826(6) 0.4201(7) 0.032(3) Uani 1 1 d . . . H35B H 0.9393 1.0175 0.3799 0.039 Uiso 1 1 calc R . . C36B C 0.9876(6) 0.9278(6) 0.4214(6) 0.028(3) Uani 1 1 d . . . H36B H 1.0115 0.9259 0.3818 0.033 Uiso 1 1 calc R . . C41B C 1.0859(5) 0.8050(6) 0.4035(5) 0.020(2) Uani 1 1 d . . . C42B C 1.1247(6) 0.8636(6) 0.3664(6) 0.029(3) Uani 1 1 d . . . H42B H 1.1268 0.9018 0.3819 0.035 Uiso 1 1 calc R . . C43B C 1.1608(7) 0.8660(7) 0.3060(6) 0.040(3) Uani 1 1 d . . . H43B H 1.1859 0.9062 0.2800 0.048 Uiso 1 1 calc R . . C44B C 1.1591(7) 0.8103(8) 0.2857(7) 0.040(3) Uani 1 1 d . . . H44B H 1.1841 0.8116 0.2455 0.047 Uiso 1 1 calc R . . C45B C 1.1214(6) 0.7507(7) 0.3223(6) 0.034(3) Uani 1 1 d . . . H45B H 1.1206 0.7122 0.3071 0.041 Uiso 1 1 calc R . . C46B C 1.0850(6) 0.7487(6) 0.3814(6) 0.027(3) Uani 1 1 d . . . H46B H 1.0594 0.7085 0.4067 0.032 Uiso 1 1 calc R . . P1C P 0.76461(13) 0.45950(15) 0.51909(13) 0.0165(6) Uani 1 1 d . . . C11C C 0.7044(5) 0.3876(6) 0.5459(5) 0.018(2) Uani 1 1 d . . . C12C C 0.7214(5) 0.3272(6) 0.5915(6) 0.022(2) Uani 1 1 d . . . H12C H 0.7635 0.3244 0.6103 0.026 Uiso 1 1 calc R . . C13C C 0.6768(5) 0.2698(6) 0.6106(5) 0.020(2) Uani 1 1 d . . . H13C H 0.6878 0.2285 0.6428 0.024 Uiso 1 1 calc R . . C14C C 0.6157(6) 0.2749(6) 0.5807(6) 0.027(3) Uani 1 1 d . . . H14C H 0.5857 0.2360 0.5922 0.032 Uiso 1 1 calc R . . C15C C 0.5985(6) 0.3352(6) 0.5351(6) 0.024(2) Uani 1 1 d U . . H15C H 0.5564 0.3380 0.5165 0.029 Uiso 1 1 calc R . . C16C C 0.6430(5) 0.3925(6) 0.5162(5) 0.019(2) Uani 1 1 d . . . H16C H 0.6320 0.4338 0.4840 0.023 Uiso 1 1 calc R . . C21C C 0.7223(5) 0.5404(5) 0.5062(5) 0.016(2) Uani 1 1 d U . . C22C C 0.6915(6) 0.5682(6) 0.4478(5) 0.024(3) Uani 1 1 d . . . H22C H 0.6912 0.5431 0.4177 0.028 Uiso 1 1 calc R . . C23C C 0.6613(6) 0.6319(7) 0.4333(6) 0.032(3) Uani 1 1 d . . . H23C H 0.6399 0.6499 0.3940 0.038 Uiso 1 1 calc R . . C24C C 0.6626(6) 0.6694(6) 0.4769(6) 0.032(3) Uani 1 1 d . . . H24C H 0.6437 0.7138 0.4664 0.038 Uiso 1 1 calc R . . C25C C 0.6918(6) 0.6416(6) 0.5357(6) 0.025(3) Uani 1 1 d . . . H25C H 0.6912 0.6663 0.5661 0.030 Uiso 1 1 calc R . . C26C C 0.7217(5) 0.5782(6) 0.5498(6) 0.023(3) Uani 1 1 d . . . H26C H 0.7421 0.5599 0.5896 0.028 Uiso 1 1 calc R . . C31C C 0.8231(5) 0.4480(5) 0.5801(5) 0.019(2) Uani 1 1 d . . . C32C C 0.7985(6) 0.4407(6) 0.6453(5) 0.025(3) Uani 1 1 d . . . H32C H 0.7508 0.4397 0.6581 0.029 Uiso 1 1 calc R . . C33C C 0.8471(7) 0.4346(6) 0.6918(6) 0.031(3) Uani 1 1 d . . . H33C H 0.8314 0.4316 0.7356 0.037 Uiso 1 1 calc R . . C34C C 0.9147(7) 0.4330(6) 0.6753(6) 0.033(3) Uani 1 1 d U . . H34C H 0.9458 0.4279 0.7074 0.039 Uiso 1 1 calc R . . C35C C 0.9388(6) 0.4389(7) 0.6112(7) 0.034(3) Uani 1 1 d . . . H35C H 0.9865 0.4383 0.5996 0.040 Uiso 1 1 calc R . . C36C C 0.8938(5) 0.4458(6) 0.5639(6) 0.022(2) Uani 1 1 d . . . H36C H 0.9109 0.4489 0.5204 0.026 Uiso 1 1 calc R . . C41C C 0.8096(5) 0.4624(6) 0.4425(5) 0.016(2) Uani 1 1 d . . . C42C C 0.8478(5) 0.5215(6) 0.4049(5) 0.023(2) Uani 1 1 d . . . H42C H 0.8470 0.5612 0.4183 0.027 Uiso 1 1 calc R . . C43C C 0.8875(5) 0.5213(7) 0.3467(5) 0.027(3) Uani 1 1 d . . . H43C H 0.9136 0.5609 0.3209 0.032 Uiso 1 1 calc R . . C44C C 0.8882(6) 0.4648(7) 0.3280(6) 0.032(3) Uani 1 1 d . . . H44C H 0.9157 0.4654 0.2892 0.039 Uiso 1 1 calc R . . C45C C 0.8502(6) 0.4053(7) 0.3633(6) 0.028(3) Uani 1 1 d . . . H45C H 0.8510 0.3668 0.3481 0.034 Uiso 1 1 calc R . . C46C C 0.8102(5) 0.4031(7) 0.4223(5) 0.024(3) Uani 1 1 d . . . H46C H 0.7845 0.3630 0.4475 0.029 Uiso 1 1 calc R . . P1D P 0.35257(13) 0.03278(14) 0.54352(14) 0.0162(6) Uani 1 1 d . . . C11D C 0.4170(5) 0.0985(6) 0.5055(5) 0.018(2) Uani 1 1 d . . . C12D C 0.4263(6) 0.1489(6) 0.5355(6) 0.027(3) Uani 1 1 d . . . H12D H 0.4013 0.1459 0.5761 0.033 Uiso 1 1 calc R . . C13D C 0.4726(6) 0.2033(6) 0.5052(7) 0.033(3) Uani 1 1 d . . . H13D H 0.4806 0.2362 0.5261 0.039 Uiso 1 1 calc R . . C14D C 0.5070(6) 0.2092(7) 0.4440(7) 0.039(4) Uani 1 1 d . . . H14D H 0.5367 0.2475 0.4223 0.047 Uiso 1 1 calc R . . C15D C 0.4977(6) 0.1591(6) 0.4150(6) 0.029(3) Uani 1 1 d . . . H15D H 0.5222 0.1628 0.3740 0.035 Uiso 1 1 calc R . . C16D C 0.4538(5) 0.1046(6) 0.4448(5) 0.022(2) Uani 1 1 d . . . H16D H 0.4482 0.0707 0.4244 0.026 Uiso 1 1 calc R . . C21D C 0.3334(5) -0.0100(5) 0.4864(5) 0.018(2) Uani 1 1 d . . . C22D C 0.2715(5) 0.0007(6) 0.4577(5) 0.019(2) Uani 1 1 d . . . H22D H 0.2382 0.0292 0.4700 0.023 Uiso 1 1 calc R . . C23D C 0.2585(6) -0.0306(6) 0.4111(6) 0.031(3) Uani 1 1 d . . . H23D H 0.2166 -0.0234 0.3916 0.037 Uiso 1 1 calc R . . C24D C 0.3079(7) -0.0726(6) 0.3934(6) 0.035(3) Uani 1 1 d . . . H24D H 0.2996 -0.0931 0.3612 0.042 Uiso 1 1 calc R . . C25D C 0.3691(7) -0.0847(7) 0.4225(7) 0.036(3) Uani 1 1 d . . . H25D H 0.4019 -0.1141 0.4109 0.043 Uiso 1 1 calc R . . C26D C 0.3818(6) -0.0535(6) 0.4686(6) 0.028(3) Uani 1 1 d . . . H26D H 0.4235 -0.0616 0.4883 0.034 Uiso 1 1 calc R . . C31D C 0.3798(5) -0.0295(6) 0.6155(5) 0.020(2) Uani 1 1 d . . . C32D C 0.3426(5) -0.0921(6) 0.6424(6) 0.023(2) Uani 1 1 d . . . H32D H 0.3073 -0.1025 0.6198 0.028 Uiso 1 1 calc R . . C33D C 0.3573(6) -0.1386(6) 0.7018(6) 0.028(3) Uani 1 1 d . . . H33D H 0.3320 -0.1806 0.7199 0.033 Uiso 1 1 calc R . . C34D C 0.4094(6) -0.1235(6) 0.7349(6) 0.026(3) Uani 1 1 d . . . H34D H 0.4190 -0.1552 0.7758 0.031 Uiso 1 1 calc R . . C35D C 0.4470(6) -0.0632(6) 0.7090(6) 0.027(3) Uani 1 1 d . . . H35D H 0.4828 -0.0538 0.7316 0.033 Uiso 1 1 calc R . . C36D C 0.4326(5) -0.0157(6) 0.6495(5) 0.021(2) Uani 1 1 d . . . H36D H 0.4585 0.0260 0.6319 0.025 Uiso 1 1 calc R . . C41D C 0.2781(5) 0.0746(6) 0.5667(5) 0.020(2) Uani 1 1 d . . . C42D C 0.2429(6) 0.0479(6) 0.6291(6) 0.025(3) Uani 1 1 d . . . H42D H 0.2571 0.0063 0.6588 0.030 Uiso 1 1 calc R . . C43D C 0.1875(6) 0.0818(7) 0.6477(6) 0.035(3) Uani 1 1 d . . . H43D H 0.1634 0.0633 0.6899 0.042 Uiso 1 1 calc R . . C44D C 0.1677(6) 0.1421(7) 0.6050(6) 0.032(3) Uani 1 1 d . . . H44D H 0.1296 0.1649 0.6182 0.038 Uiso 1 1 calc R . . C45D C 0.2019(6) 0.1712(7) 0.5423(7) 0.036(3) Uani 1 1 d . . . H45D H 0.1875 0.2132 0.5134 0.043 Uiso 1 1 calc R . . C46D C 0.2585(6) 0.1364(6) 0.5231(6) 0.028(3) Uani 1 1 d . . . H46D H 0.2829 0.1549 0.4811 0.034 Uiso 1 1 calc R . . S1 S 0.69646(13) 0.63193(14) 0.25510(14) 0.0198(6) Uani 1 1 d . . . O11 O 0.6593(4) 0.6914(4) 0.2621(4) 0.0277(19) Uani 1 1 d . . . O12 O 0.7583(4) 0.6191(4) 0.2900(4) 0.0290(19) Uani 1 1 d . . . O13 O 0.7099(4) 0.6344(4) 0.1872(4) 0.0281(19) Uani 1 1 d . . . O1 O 0.5198(3) 0.3862(4) 0.4000(3) 0.0173(16) Uani 1 1 d . . . H1 H 0.4793 0.3916 0.3906 0.026 Uiso 1 1 calc R . . C11 C 0.5590(5) 0.4449(5) 0.3638(5) 0.015(2) Uani 1 1 d . . . C12 C 0.5336(5) 0.5104(5) 0.3568(5) 0.017(2) Uani 1 1 d U . . C13 C 0.5757(5) 0.5664(6) 0.3231(5) 0.017(2) Uani 1 1 d . . . H13 H 0.5595 0.6112 0.3185 0.021 Uiso 1 1 calc R . . C14 C 0.6415(5) 0.5589(6) 0.2956(5) 0.017(2) Uani 1 1 d . . . C15 C 0.6656(5) 0.4934(5) 0.3020(5) 0.014(2) Uani 1 1 d U . . H15 H 0.7106 0.4883 0.2842 0.016 Uiso 1 1 calc R . . C16 C 0.6241(5) 0.4346(5) 0.3344(5) 0.014(2) Uani 1 1 d . . . C1 C 0.4608(5) 0.5217(6) 0.3841(5) 0.016(2) Uani 1 1 d . . . H1A H 0.4425 0.4784 0.4168 0.020 Uiso 1 1 calc R . . H1B H 0.4623 0.5567 0.4064 0.020 Uiso 1 1 calc R . . S2 S 0.34706(14) 0.72386(14) 0.20841(14) 0.0217(6) Uani 1 1 d . . . O21 O 0.3986(5) 0.7640(5) 0.2257(5) 0.048(3) Uani 1 1 d . . . O22 O 0.3474(6) 0.7346(5) 0.1392(4) 0.052(3) Uani 1 1 d . . . O23 O 0.2791(5) 0.7351(5) 0.2375(5) 0.054(3) Uani 1 1 d . . . O2 O 0.4081(3) 0.4294(4) 0.3280(4) 0.0170(16) Uani 1 1 d . . . H2 H 0.3754 0.4040 0.3269 0.025 Uiso 1 1 calc R . . C21 C 0.3918(5) 0.4965(5) 0.3007(5) 0.014(2) Uani 1 1 d U . . C22 C 0.3573(5) 0.5181(5) 0.2440(5) 0.013(2) Uani 1 1 d U . . C23 C 0.3429(5) 0.5878(5) 0.2176(5) 0.016(2) Uani 1 1 d U . . H23 H 0.3194 0.6030 0.1792 0.019 Uiso 1 1 calc R . . C24 C 0.3625(5) 0.6352(5) 0.2467(5) 0.017(2) Uani 1 1 d . . . C25 C 0.3989(5) 0.6146(5) 0.3020(5) 0.017(2) Uani 1 1 d U . . H25 H 0.4133 0.6475 0.3206 0.021 Uiso 1 1 calc R . . C26 C 0.4140(5) 0.5449(5) 0.3301(5) 0.013(2) Uani 1 1 d U . . C2 C 0.3406(5) 0.4708(5) 0.2065(5) 0.014(2) Uani 1 1 d . . . H2A H 0.3766 0.4361 0.2111 0.017 Uiso 1 1 calc R . . H2B H 0.3419 0.4979 0.1594 0.017 Uiso 1 1 calc R . . S3 S 0.08056(13) 0.45613(15) 0.16736(14) 0.0222(6) Uani 1 1 d . . . O31 O 0.0461(5) 0.4004(6) 0.1564(6) 0.053(3) Uani 1 1 d . . . O32 O 0.0386(5) 0.4858(6) 0.2109(5) 0.049(3) Uani 1 1 d . . . O33 O 0.1045(4) 0.5082(6) 0.1062(5) 0.051(3) Uani 1 1 d . . . O3 O 0.3190(4) 0.3461(4) 0.3131(4) 0.0196(16) Uani 1 1 d . . . H3 H 0.3189 0.3032 0.3229 0.029 Uiso 0.50 1 calc PR A 1 C31 C 0.2646(5) 0.3713(5) 0.2795(5) 0.015(2) Uani 1 1 d . . . C32 C 0.2010(5) 0.3337(5) 0.2965(5) 0.017(2) Uani 1 1 d . . . C33 C 0.1462(5) 0.3595(6) 0.2603(5) 0.020(2) Uani 1 1 d . . . H33 H 0.1041 0.3344 0.2709 0.024 Uiso 1 1 calc R . . C34 C 0.1518(5) 0.4214(6) 0.2088(5) 0.019(2) Uani 1 1 d U . . C35 C 0.2149(5) 0.4589(5) 0.1922(5) 0.016(2) Uani 1 1 d . . . H35 H 0.2193 0.5009 0.1569 0.020 Uiso 1 1 calc R . . C36 C 0.2710(5) 0.4334(5) 0.2282(5) 0.013(2) Uani 1 1 d U . . C3 C 0.1948(5) 0.2646(5) 0.3508(5) 0.017(2) Uani 1 1 d U . . H3A H 0.1467 0.2566 0.3701 0.021 Uiso 1 1 calc R . . H3B H 0.2230 0.2663 0.3859 0.021 Uiso 1 1 calc R . . S4 S 0.12609(13) 0.07163(14) 0.25512(14) 0.0208(6) Uani 1 1 d . . . O41 O 0.1598(4) 0.0469(5) 0.2040(4) 0.034(2) Uani 1 1 d . . . O42 O 0.1018(4) 0.0168(4) 0.3136(4) 0.035(2) Uani 1 1 d . . . O43 O 0.0724(4) 0.1195(4) 0.2300(4) 0.0298(19) Uani 1 1 d . . . O4 O 0.3354(3) 0.2213(4) 0.3413(4) 0.0166(15) Uani 1 1 d U . . H4 H 0.3250 0.2627 0.3330 0.025 Uiso 0.50 1 calc PR B 2 C41 C 0.2866(5) 0.1871(5) 0.3223(5) 0.017(2) Uani 1 1 d . . . C42 C 0.3060(5) 0.1342(5) 0.2957(5) 0.015(2) Uani 1 1 d . . . C43 C 0.2573(5) 0.0990(5) 0.2749(5) 0.016(2) Uani 1 1 d . . . H43 H 0.2705 0.0635 0.2573 0.019 Uiso 1 1 calc R . . C44 C 0.1885(5) 0.1168(5) 0.2805(5) 0.017(2) Uani 1 1 d . . . C45 C 0.1697(5) 0.1690(5) 0.3047(5) 0.018(2) Uani 1 1 d . . . H45 H 0.1232 0.1818 0.3064 0.022 Uiso 1 1 calc R . . C46 C 0.2176(5) 0.2039(5) 0.3268(5) 0.018(2) Uani 1 1 d . . . C4 C 0.3811(5) 0.1170(5) 0.2876(5) 0.017(2) Uani 1 1 d . . . H4A H 0.3849 0.0684 0.2894 0.021 Uiso 1 1 calc R . . H4B H 0.4043 0.1228 0.3242 0.021 Uiso 1 1 calc R . . S5 S 0.43739(15) 0.16767(16) 0.03232(14) 0.0250(6) Uani 1 1 d . . . O51 O 0.4992(4) 0.1929(5) -0.0117(4) 0.039(2) Uani 1 1 d . . . O52 O 0.4264(5) 0.0938(4) 0.0512(4) 0.036(2) Uani 1 1 d . . . O53 O 0.3777(5) 0.2040(5) 0.0053(5) 0.042(2) Uani 1 1 d . . . O5 O 0.4517(3) 0.2482(4) 0.2707(3) 0.0181(16) Uani 1 1 d . . . H5 H 0.4230 0.2251 0.3009 0.027 Uiso 1 1 calc R . . C51 C 0.4519(5) 0.2249(5) 0.2179(5) 0.016(2) Uani 1 1 d . . . C52 C 0.4867(5) 0.2663(5) 0.1577(5) 0.016(2) Uani 1 1 d U . . C53 C 0.4840(5) 0.2456(5) 0.1029(5) 0.018(2) Uani 1 1 d . . . H53 H 0.5072 0.2724 0.0623 0.021 Uiso 1 1 calc R . . C54 C 0.4484(5) 0.1871(6) 0.1059(5) 0.018(2) Uani 1 1 d U . . C55 C 0.4159(5) 0.1455(6) 0.1649(5) 0.019(2) Uani 1 1 d . . . H55 H 0.3928 0.1046 0.1665 0.023 Uiso 1 1 calc R . . C56 C 0.4170(5) 0.1635(5) 0.2217(5) 0.017(2) Uani 1 1 d U . . C5 C 0.5231(5) 0.3325(5) 0.1541(5) 0.017(2) Uani 1 1 d . . . H5A H 0.4903 0.3602 0.1720 0.020 Uiso 1 1 calc R . . H5B H 0.5353 0.3586 0.1073 0.020 Uiso 1 1 calc R . . S6 S 0.79031(13) 0.29241(15) 0.15005(15) 0.0240(6) Uani 1 1 d . . . O61 O 0.7718(4) 0.2549(6) 0.1068(5) 0.052(3) Uani 1 1 d . . . O62 O 0.8246(5) 0.3580(5) 0.1108(6) 0.057(3) Uani 1 1 d . . . O63 O 0.8278(5) 0.2555(7) 0.2030(5) 0.061(3) Uani 1 1 d . . . O6 O 0.5296(3) 0.3504(4) 0.2825(4) 0.0214(17) Uani 1 1 d . . . H6 H 0.4988 0.3243 0.2788 0.032 Uiso 1 1 calc R . . C61 C 0.5892(5) 0.3405(5) 0.2486(5) 0.016(2) Uani 1 1 d . . . C62 C 0.6505(5) 0.3453(5) 0.2754(5) 0.017(2) Uani 1 1 d . . . C63 C 0.7111(5) 0.3322(5) 0.2431(5) 0.015(2) Uani 1 1 d U . . H63 H 0.7531 0.3358 0.2602 0.018 Uiso 1 1 calc R . . C64 C 0.7116(5) 0.3138(5) 0.1862(5) 0.017(2) Uani 1 1 d . . . C65 C 0.6505(5) 0.3119(5) 0.1591(5) 0.016(2) Uani 1 1 d . . . H65 H 0.6509 0.3008 0.1196 0.019 Uiso 1 1 calc R . . C66 C 0.5878(5) 0.3261(5) 0.1896(5) 0.012(2) Uani 1 1 d U . . C6 C 0.6495(5) 0.3633(5) 0.3393(5) 0.016(2) Uani 1 1 d U . . H6A H 0.6201 0.3291 0.3740 0.020 Uiso 1 1 calc R . . H6B H 0.6964 0.3593 0.3530 0.020 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Yb1 0.0191(3) 0.0291(3) 0.0305(3) -0.0090(2) -0.0014(2) -0.0037(2) O1W 0.024(5) 0.037(5) 0.051(6) -0.003(5) -0.004(4) -0.003(4) O2W 0.026(4) 0.032(5) 0.039(5) -0.012(4) -0.002(4) -0.006(4) O3W 0.026(5) 0.039(5) 0.044(5) -0.012(4) -0.014(4) 0.008(4) O4W 0.027(5) 0.033(5) 0.040(5) -0.011(4) -0.002(4) 0.005(4) O5W 0.018(4) 0.055(6) 0.042(6) -0.010(5) -0.005(4) 0.011(4) O6W 0.034(5) 0.034(5) 0.036(5) -0.008(4) 0.000(4) 0.000(4) O7W 0.035(5) 0.036(5) 0.032(5) -0.011(4) 0.005(4) -0.005(4) O8W 0.023(4) 0.048(6) 0.035(5) -0.017(4) 0.004(4) -0.013(4) O9W 0.051(6) 0.040(6) 0.047(6) -0.014(5) 0.005(5) -0.001(5) O10W 0.040(6) 0.059(7) 0.109(10) -0.048(7) 0.042(6) -0.031(5) O11W 0.025(5) 0.048(6) 0.037(5) -0.011(5) -0.003(4) -0.004(4) O12W 0.034(5) 0.033(5) 0.047(6) -0.020(4) -0.006(4) 0.008(4) O13W 0.020(4) 0.042(5) 0.039(5) -0.001(4) 0.003(4) 0.004(4) O14W 0.017(4) 0.042(5) 0.037(5) -0.012(4) -0.005(4) 0.006(4) O15W 0.038(5) 0.045(6) 0.043(6) -0.011(5) 0.001(4) 0.011(5) O16W 0.022(4) 0.044(5) 0.036(5) -0.006(4) -0.008(4) -0.002(4) O17W 0.026(5) 0.053(6) 0.053(6) -0.023(5) -0.001(4) -0.004(4) O18W 0.034(5) 0.070(7) 0.055(7) -0.027(6) 0.001(5) 0.007(5) O19W 0.025(5) 0.053(6) 0.057(6) -0.011(5) -0.003(5) 0.013(5) O20W 0.039(6) 0.060(7) 0.049(6) -0.024(5) -0.007(5) 0.002(5) O21W 0.026(5) 0.048(6) 0.056(6) -0.024(5) -0.010(4) -0.009(4) O22W 0.037(5) 0.044(6) 0.048(6) -0.017(5) 0.012(5) -0.001(4) O23W 0.045(6) 0.047(6) 0.058(7) -0.002(5) 0.013(5) 0.014(5) O24W 0.033(5) 0.048(6) 0.037(5) -0.008(5) -0.009(4) 0.006(4) O25W 0.044(6) 0.048(6) 0.079(8) -0.011(6) -0.016(6) 0.008(5) O26W 0.033(5) 0.068(7) 0.037(5) -0.028(5) 0.001(4) -0.006(5) O27W 0.026(5) 0.048(6) 0.062(7) -0.023(5) 0.002(5) -0.012(4) O28W 0.028(5) 0.056(7) 0.072(7) -0.029(6) 0.003(5) 0.003(5) O29W 0.059(7) 0.059(7) 0.055(7) -0.018(6) -0.002(6) -0.015(6) O30W 0.026(5) 0.078(8) 0.070(7) -0.029(6) -0.016(5) -0.008(5) O31W 0.026(5) 0.075(8) 0.057(7) -0.021(6) 0.009(5) -0.004(5) O32W 0.045(7) 0.102(10) 0.081(9) -0.061(8) -0.023(6) 0.013(6) O33W 0.078(9) 0.057(8) 0.116(11) -0.030(8) 0.059(8) -0.013(7) O34W 0.030(5) 0.109(10) 0.047(6) -0.027(7) -0.010(5) 0.032(6) O35W 0.036(6) 0.057(7) 0.078(8) -0.039(6) -0.022(5) 0.001(5) O36W 0.052(7) 0.070(8) 0.070(8) -0.025(7) 0.005(6) -0.003(6) O37W 0.035(6) 0.095(9) 0.070(8) -0.032(7) -0.017(6) 0.007(6) O38W 0.028(5) 0.045(6) 0.068(7) -0.017(5) -0.014(5) 0.004(4) O39W 0.029(5) 0.067(7) 0.063(7) -0.028(6) -0.002(5) -0.002(5) O40W 0.029(5) 0.062(7) 0.044(6) -0.003(5) -0.002(4) -0.004(5) O41W 0.028(5) 0.060(7) 0.044(6) -0.007(5) -0.011(4) -0.014(5) O42W 0.031(6) 0.056(8) 0.213(17) -0.070(10) -0.052(8) 0.026(6) O43W 0.026(5) 0.047(6) 0.071(7) -0.020(5) -0.010(5) 0.003(4) O44W 0.053(14) 0.055(14) 0.076(16) -0.022(13) -0.013(12) 0.004(11) P1A 0.0070(12) 0.0192(14) 0.0141(13) -0.0024(11) -0.0003(10) -0.0024(10) C11A 0.016(5) 0.013(5) 0.009(5) 0.000(4) 0.001(4) -0.003(4) C12A 0.016(4) 0.022(4) 0.023(4) -0.008(3) -0.001(3) 0.009(3) C13A 0.027(6) 0.026(6) 0.025(6) -0.009(5) -0.002(5) 0.007(5) C14A 0.033(7) 0.034(7) 0.019(6) -0.015(5) 0.001(5) -0.011(6) C15A 0.021(6) 0.028(6) 0.022(6) -0.013(5) 0.003(5) -0.006(5) C16A 0.017(5) 0.025(6) 0.020(6) -0.010(5) 0.002(4) 0.002(5) C21A 0.011(4) 0.016(4) 0.017(4) -0.006(3) -0.005(3) 0.002(3) C22A 0.004(5) 0.030(6) 0.024(6) -0.007(5) -0.003(4) -0.004(4) C23A 0.020(6) 0.019(6) 0.030(6) -0.014(5) -0.003(5) 0.005(5) C24A 0.010(5) 0.038(7) 0.018(6) -0.014(5) 0.001(4) -0.006(5) C25A 0.011(4) 0.022(4) 0.020(4) -0.003(3) 0.000(3) -0.002(3) C26A 0.012(5) 0.016(5) 0.025(6) -0.002(5) -0.005(4) 0.004(4) C31A 0.011(4) 0.018(4) 0.022(4) -0.005(3) -0.001(3) 0.000(3) C32A 0.012(5) 0.032(6) 0.026(6) -0.008(5) -0.001(5) -0.005(5) C33A 0.024(4) 0.035(5) 0.028(4) -0.010(4) -0.010(4) 0.005(4) C34A 0.013(6) 0.043(8) 0.055(9) -0.015(7) -0.016(6) 0.006(6) C35A 0.020(4) 0.034(5) 0.041(5) -0.010(4) 0.000(4) 0.003(4) C36A 0.009(5) 0.033(7) 0.026(6) -0.004(5) 0.001(4) -0.002(5) C41A 0.003(4) 0.024(6) 0.024(6) -0.007(5) -0.001(4) 0.002(4) C42A 0.023(6) 0.027(6) 0.014(5) -0.011(5) 0.001(4) 0.005(5) C43A 0.017(5) 0.036(7) 0.014(6) 0.001(5) -0.004(4) 0.007(5) C44A 0.030(7) 0.024(6) 0.036(7) -0.002(6) 0.007(6) -0.004(5) C45A 0.022(6) 0.031(7) 0.041(8) -0.006(6) -0.002(6) -0.012(5) C46A 0.017(6) 0.031(7) 0.029(7) -0.001(5) -0.005(5) -0.007(5) P1B 0.0123(13) 0.0168(14) 0.0249(15) -0.0046(12) -0.0005(11) -0.0008(11) C11B 0.020(6) 0.017(5) 0.029(6) -0.005(5) -0.010(5) 0.001(5) C12B 0.024(6) 0.045(8) 0.042(8) -0.018(7) -0.005(6) -0.008(6) C13B 0.047(9) 0.053(9) 0.037(8) -0.010(7) -0.019(7) -0.010(7) C14B 0.023(6) 0.030(7) 0.047(9) 0.002(6) -0.014(6) -0.011(6) C15B 0.008(5) 0.033(7) 0.055(9) -0.009(6) -0.010(5) -0.004(5) C16B 0.015(5) 0.023(6) 0.042(7) -0.011(5) -0.005(5) -0.002(5) C21B 0.017(5) 0.020(6) 0.023(6) -0.004(5) 0.001(4) 0.001(5) C22B 0.022(6) 0.024(6) 0.024(6) -0.001(5) -0.002(5) -0.002(5) C23B 0.019(6) 0.025(6) 0.057(9) -0.017(6) -0.010(6) 0.000(5) C24B 0.019(6) 0.018(6) 0.049(8) -0.015(6) 0.010(6) -0.002(5) C25B 0.015(5) 0.025(6) 0.026(6) 0.002(5) 0.006(5) 0.003(5) C26B 0.018(5) 0.024(6) 0.024(6) -0.004(5) -0.006(5) 0.009(5) C31B 0.010(5) 0.018(5) 0.030(6) -0.009(5) 0.001(4) 0.000(4) C32B 0.023(6) 0.030(7) 0.031(7) -0.009(6) 0.003(5) -0.002(5) C33B 0.028(6) 0.030(7) 0.023(6) -0.005(5) 0.005(5) 0.000(5) C34B 0.013(5) 0.031(7) 0.049(8) -0.016(6) 0.004(5) 0.005(5) C35B 0.022(6) 0.022(6) 0.049(8) -0.005(6) -0.004(6) 0.000(5) C36B 0.023(6) 0.032(7) 0.027(7) -0.008(5) 0.000(5) -0.005(5) C41B 0.016(5) 0.022(6) 0.021(6) -0.005(5) -0.004(4) -0.001(5) C42B 0.027(6) 0.030(7) 0.025(7) -0.002(5) 0.006(5) -0.004(5) C43B 0.032(7) 0.044(8) 0.031(8) 0.002(6) 0.011(6) -0.001(6) C44B 0.027(7) 0.053(9) 0.030(7) -0.003(7) 0.004(6) 0.017(6) C45B 0.027(7) 0.049(8) 0.035(7) -0.024(7) -0.006(6) 0.010(6) C46B 0.016(5) 0.029(7) 0.031(7) -0.007(5) 0.002(5) 0.004(5) P1C 0.0087(12) 0.0228(15) 0.0183(14) -0.0068(12) -0.0013(10) -0.0012(11) C11C 0.015(5) 0.021(6) 0.024(6) -0.016(5) -0.002(4) -0.005(4) C12C 0.011(5) 0.027(6) 0.031(6) -0.013(5) -0.004(5) 0.002(5) C13C 0.015(5) 0.018(5) 0.024(6) -0.004(5) -0.003(4) -0.001(4) C14C 0.014(5) 0.033(7) 0.040(7) -0.022(6) 0.007(5) -0.009(5) C15C 0.020(4) 0.029(4) 0.025(4) -0.012(4) -0.003(3) -0.004(4) C16C 0.013(5) 0.022(6) 0.024(6) -0.008(5) -0.001(4) -0.003(4) C21C 0.010(4) 0.018(4) 0.017(4) -0.005(3) 0.002(3) -0.002(3) C22C 0.022(6) 0.036(7) 0.018(6) -0.015(5) -0.004(5) 0.007(5) C23C 0.022(6) 0.044(8) 0.033(7) -0.013(6) -0.011(5) 0.014(6) C24C 0.034(7) 0.025(6) 0.037(8) -0.014(6) 0.006(6) 0.006(6) C25C 0.026(6) 0.031(7) 0.024(6) -0.017(5) -0.001(5) -0.004(5) C26C 0.015(5) 0.028(6) 0.025(6) -0.007(5) 0.002(5) -0.003(5) C31C 0.011(5) 0.019(6) 0.028(6) -0.009(5) -0.002(4) -0.001(4) C32C 0.024(6) 0.024(6) 0.025(6) -0.008(5) 0.004(5) -0.005(5) C33C 0.045(8) 0.030(7) 0.014(6) 0.000(5) -0.004(5) -0.001(6) C34C 0.032(5) 0.033(5) 0.034(5) -0.009(4) -0.012(4) -0.001(4) C35C 0.015(6) 0.039(8) 0.049(8) -0.013(6) -0.015(6) 0.001(5) C36C 0.010(5) 0.030(6) 0.023(6) -0.005(5) -0.007(4) 0.005(5) C41C 0.006(5) 0.025(6) 0.018(5) -0.005(5) -0.005(4) 0.001(4) C42C 0.016(5) 0.034(7) 0.015(6) -0.004(5) 0.000(4) -0.002(5) C43C 0.009(5) 0.052(8) 0.015(6) -0.006(6) 0.002(4) -0.003(5) C44C 0.014(6) 0.066(9) 0.022(6) -0.024(7) -0.002(5) 0.008(6) C45C 0.019(6) 0.047(8) 0.030(7) -0.028(6) -0.011(5) 0.011(6) C46C 0.010(5) 0.042(7) 0.022(6) -0.012(5) -0.001(4) 0.006(5) P1D 0.0103(12) 0.0162(14) 0.0204(15) -0.0040(11) 0.0002(11) -0.0022(11) C11D 0.011(5) 0.024(6) 0.017(6) -0.002(5) -0.009(4) 0.005(4) C12D 0.016(6) 0.025(6) 0.042(8) -0.010(6) -0.011(5) 0.000(5) C13D 0.017(6) 0.028(7) 0.056(9) -0.019(6) -0.001(6) -0.004(5) C14D 0.011(6) 0.028(7) 0.067(10) 0.002(7) -0.004(6) -0.004(5) C15D 0.013(5) 0.038(7) 0.024(6) 0.008(5) -0.001(5) 0.001(5) C16D 0.011(5) 0.025(6) 0.024(6) 0.000(5) -0.006(4) 0.004(5) C21D 0.019(5) 0.017(5) 0.014(5) 0.000(4) -0.002(4) -0.002(4) C22D 0.014(5) 0.025(6) 0.016(5) -0.001(5) -0.004(4) -0.003(4) C23D 0.028(7) 0.031(7) 0.030(7) -0.001(6) -0.010(5) -0.009(6) C24D 0.049(8) 0.029(7) 0.024(7) -0.005(5) -0.001(6) -0.021(6) C25D 0.034(7) 0.034(7) 0.052(9) -0.028(7) -0.010(6) 0.009(6) C26D 0.013(5) 0.035(7) 0.040(7) -0.014(6) -0.009(5) 0.007(5) C31D 0.011(5) 0.028(6) 0.020(6) -0.006(5) 0.001(4) -0.002(4) C32D 0.012(5) 0.022(6) 0.034(7) -0.007(5) -0.004(5) 0.002(5) C33D 0.020(6) 0.027(6) 0.032(7) -0.004(5) 0.004(5) 0.003(5) C34D 0.023(6) 0.021(6) 0.028(7) -0.001(5) 0.001(5) 0.008(5) C35D 0.012(5) 0.038(7) 0.033(7) -0.012(6) -0.010(5) 0.006(5) C36D 0.014(5) 0.026(6) 0.025(6) -0.011(5) -0.005(4) 0.002(5) C41D 0.011(5) 0.026(6) 0.025(6) -0.011(5) -0.001(4) -0.007(5) C42D 0.023(6) 0.025(6) 0.027(6) -0.008(5) -0.001(5) 0.002(5) C43D 0.023(6) 0.052(9) 0.030(7) -0.015(7) 0.004(5) 0.003(6) C44D 0.023(6) 0.047(8) 0.031(7) -0.022(6) 0.000(5) 0.006(6) C45D 0.029(7) 0.031(7) 0.040(8) -0.003(6) 0.001(6) 0.013(6) C46D 0.024(6) 0.033(7) 0.026(7) -0.010(5) 0.003(5) 0.001(5) S1 0.0114(12) 0.0213(14) 0.0242(15) -0.0036(11) -0.0024(11) -0.0024(11) O11 0.020(4) 0.023(4) 0.041(5) -0.012(4) 0.002(4) -0.003(3) O12 0.012(4) 0.032(5) 0.039(5) -0.002(4) -0.012(3) -0.010(3) O13 0.025(4) 0.026(4) 0.032(5) -0.008(4) 0.000(4) -0.008(4) O1 0.010(3) 0.023(4) 0.016(4) -0.002(3) 0.000(3) -0.005(3) C11 0.010(5) 0.023(6) 0.011(5) -0.001(4) -0.004(4) -0.005(4) C12 0.014(4) 0.021(4) 0.017(4) -0.007(3) -0.005(3) 0.002(3) C13 0.013(5) 0.022(6) 0.016(5) -0.005(4) -0.005(4) 0.001(4) C14 0.008(5) 0.028(6) 0.012(5) -0.005(4) 0.002(4) -0.003(4) C15 0.010(4) 0.018(4) 0.014(4) -0.005(3) -0.003(3) -0.003(3) C16 0.006(4) 0.021(5) 0.014(5) -0.004(4) 0.000(4) 0.002(4) C1 0.008(5) 0.020(5) 0.020(6) -0.004(4) -0.006(4) 0.000(4) S2 0.0182(13) 0.0194(14) 0.0286(16) -0.0087(12) -0.0048(12) 0.0056(11) O21 0.041(6) 0.023(5) 0.079(8) -0.008(5) -0.026(5) -0.008(4) O22 0.095(9) 0.029(5) 0.030(5) -0.008(4) -0.001(5) 0.007(5) O23 0.047(6) 0.038(6) 0.060(7) 0.002(5) 0.010(5) 0.026(5) O2 0.007(3) 0.021(4) 0.023(4) -0.007(3) -0.005(3) -0.002(3) C21 0.008(3) 0.015(4) 0.018(4) -0.005(3) 0.001(3) -0.001(3) C22 0.006(3) 0.015(4) 0.017(4) -0.005(3) 0.003(3) -0.002(3) C23 0.010(4) 0.019(4) 0.016(4) -0.003(3) 0.002(3) -0.002(3) C24 0.006(4) 0.017(5) 0.030(6) -0.010(5) 0.001(4) 0.003(4) C25 0.012(4) 0.020(4) 0.020(4) -0.006(3) -0.001(3) 0.002(3) C26 0.008(3) 0.016(4) 0.015(4) -0.005(3) 0.005(3) 0.000(3) C2 0.004(4) 0.021(5) 0.018(5) -0.010(4) 0.001(4) -0.003(4) S3 0.0086(12) 0.0311(16) 0.0285(16) -0.0107(13) -0.0063(11) 0.0031(11) O31 0.036(6) 0.059(7) 0.081(8) -0.039(6) -0.024(5) 0.005(5) O32 0.031(5) 0.078(8) 0.040(6) -0.016(5) -0.016(4) 0.034(5) O33 0.021(5) 0.078(8) 0.038(6) 0.005(5) -0.010(4) 0.009(5) O3 0.012(4) 0.021(4) 0.024(4) -0.005(3) -0.008(3) -0.005(3) C31 0.005(4) 0.024(6) 0.020(6) -0.012(5) -0.005(4) 0.001(4) C32 0.007(5) 0.020(5) 0.024(6) -0.009(5) 0.002(4) 0.004(4) C33 0.011(5) 0.026(6) 0.021(6) -0.006(5) 0.002(4) -0.002(4) C34 0.011(4) 0.025(4) 0.022(4) -0.008(3) -0.004(3) 0.000(3) C35 0.011(5) 0.014(5) 0.023(6) -0.006(4) 0.003(4) -0.004(4) C36 0.010(4) 0.015(4) 0.014(4) -0.003(3) -0.001(3) -0.002(3) C3 0.012(4) 0.023(4) 0.014(4) -0.003(3) 0.001(3) -0.003(3) S4 0.0131(12) 0.0221(14) 0.0282(15) -0.0087(12) -0.0050(11) -0.0022(11) O41 0.021(4) 0.045(5) 0.049(6) -0.030(5) -0.011(4) 0.003(4) O42 0.037(5) 0.025(5) 0.037(5) -0.003(4) -0.001(4) -0.013(4) O43 0.019(4) 0.033(5) 0.041(5) -0.015(4) -0.011(4) 0.002(4) O4 0.005(3) 0.018(4) 0.025(4) -0.005(3) -0.001(3) -0.003(3) C41 0.013(5) 0.022(6) 0.013(5) 0.000(4) -0.005(4) -0.006(4) C42 0.012(5) 0.021(5) 0.013(5) -0.005(4) -0.001(4) 0.000(4) C43 0.014(5) 0.017(5) 0.016(5) -0.004(4) 0.000(4) -0.002(4) C44 0.013(5) 0.020(5) 0.012(5) 0.000(4) 0.003(4) -0.006(4) C45 0.007(5) 0.022(6) 0.019(6) 0.001(4) 0.005(4) 0.001(4) C46 0.010(5) 0.014(5) 0.029(6) -0.009(5) 0.003(4) -0.005(4) C4 0.012(5) 0.014(5) 0.026(6) -0.006(4) -0.002(4) -0.003(4) S5 0.0215(14) 0.0300(16) 0.0265(16) -0.0134(13) -0.0011(12) -0.0036(12) O51 0.022(4) 0.060(6) 0.043(6) -0.031(5) 0.011(4) -0.014(4) O52 0.049(6) 0.027(5) 0.040(5) -0.019(4) -0.009(4) -0.003(4) O53 0.030(5) 0.055(6) 0.047(6) -0.020(5) -0.024(4) 0.014(5) O5 0.009(3) 0.027(4) 0.015(4) -0.003(3) -0.001(3) -0.006(3) C51 0.011(5) 0.018(5) 0.020(6) -0.007(4) -0.004(4) 0.002(4) C52 0.011(4) 0.016(4) 0.019(4) -0.002(3) -0.004(3) -0.004(3) C53 0.010(5) 0.021(6) 0.020(6) -0.002(4) -0.005(4) 0.001(4) C54 0.012(4) 0.021(4) 0.021(4) -0.005(3) -0.005(3) 0.003(3) C55 0.014(5) 0.021(6) 0.026(6) -0.009(5) -0.010(4) 0.001(4) C56 0.009(4) 0.020(4) 0.020(4) -0.003(3) -0.005(3) 0.000(3) C5 0.014(5) 0.021(6) 0.013(5) -0.001(4) -0.001(4) -0.008(4) S6 0.0082(12) 0.0286(16) 0.0369(17) -0.0140(13) 0.0021(12) 0.0006(11) O61 0.022(5) 0.077(8) 0.078(8) -0.060(7) 0.007(5) -0.009(5) O62 0.041(6) 0.038(6) 0.077(8) -0.009(5) 0.033(5) 0.003(5) O63 0.033(5) 0.107(10) 0.037(6) -0.014(6) -0.006(5) 0.040(6) O6 0.005(3) 0.037(5) 0.024(4) -0.013(4) 0.002(3) -0.004(3) C61 0.006(4) 0.012(5) 0.028(6) -0.004(4) -0.002(4) 0.002(4) C62 0.013(5) 0.011(5) 0.021(6) 0.001(4) 0.003(4) -0.002(4) C63 0.007(4) 0.016(4) 0.019(4) -0.001(3) -0.005(3) -0.002(3) C64 0.010(5) 0.015(5) 0.022(6) 0.002(4) -0.006(4) -0.003(4) C65 0.006(5) 0.018(5) 0.019(6) -0.001(4) -0.002(4) -0.003(4) C66 0.011(4) 0.010(4) 0.013(4) -0.002(3) 0.001(3) -0.002(3) C6 0.012(4) 0.016(4) 0.018(4) -0.001(3) -0.003(3) -0.001(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Yb1 O3W 2.277(9) . ? Yb1 O1W 2.322(9) . ? Yb1 O5W 2.326(9) . ? Yb1 O7W 2.330(9) . ? Yb1 O2W 2.344(9) . ? Yb1 O8W 2.350(8) . ? Yb1 O6W 2.356(9) . ? Yb1 O4W 2.385(9) . ? O1W H1WA 0.85 . ? O1W H1WB 0.85 . ? O2W H2WA 0.85 . ? O2W H2WB 0.85 . ? O3W H3WA 0.85 . ? O3W H3WB 0.85 . ? O4W H4WA 0.85 . ? O4W H4WB 0.85 . ? O5W H5WA 0.85 . ? O5W H5WB 0.85 . ? O6W H6WA 0.85 . ? O6W H6WB 0.85 . ? O7W H7WA 0.85 . ? O7W H7WB 0.85 . ? O8W H8WA 0.85 . ? O8W H8WB 0.85 . ? O9W H9WA 0.85 . ? O9W H9WB 0.85 . ? O10W H101 0.85 . ? O10W H102 0.85 . ? O11W H111 0.85 . ? O11W H112 0.85 . ? O12W H121 0.85 . ? O12W H122 0.85 . ? O13W H131 0.85 . ? O13W H132 0.85 . ? O14W H141 0.85 . ? O14W H142 0.85 . ? O15W H151 0.85 . ? O15W H152 0.85 . ? O16W H161 0.85 . ? O16W H162 0.85 . ? O17W H171 0.85 . ? O17W H172 0.85 . ? O18W H181 0.85 . ? O18W H182 0.85 . ? O19W H191 0.85 . ? O19W H192 0.85 . ? O20W H201 0.85 . ? O20W H202 0.85 . ? O21W H211 0.85 . ? O21W H212 0.85 . ? O22W H221 0.85 . ? O22W H222 0.85 . ? O23W H231 0.85 . ? O23W H232 0.85 . ? O24W H241 0.85 . ? O24W H242 0.85 . ? O25W H251 0.85 . ? O25W H252 0.85 . ? O26W H261 0.85 . ? O26W H262 0.85 . ? O27W H271 0.85 . ? O27W H272 0.85 . ? O28W H281 0.85 . ? O28W H282 0.85 . ? O29W H291 0.85 . ? O29W H292 0.85 . ? O30W H301 0.85 . ? O30W H302 0.85 . ? O31W H311 0.85 . ? O31W H312 0.85 . ? O32W H321 0.85 . ? O32W H322 0.85 . ? O33W H331 0.85 . ? O33W H332 0.85 . ? O34W H341 0.85 . ? O34W H342 0.85 . ? O35W H351 0.85 . ? O35W H352 0.85 . ? O36W H361 0.85 . ? O36W H362 0.85 . ? O37W H371 0.85 . ? O37W H372 0.85 . ? O38W H381 0.85 . ? O38W H382 0.85 . ? O39W H391 0.85 . ? O39W H392 0.85 . ? O40W H401 0.85 . ? O40W H402 0.85 . ? O41W H411 0.85 . ? O41W H412 0.86 . ? O42W H421 0.85 . ? O42W H422 0.85 . ? O43W H431 0.85 . ? O43W H432 0.85 . ? O44W H441 0.85 . ? O44W H442 0.85 . ? P1A C41A 1.786(11) . ? P1A C21A 1.806(10) . ? P1A C11A 1.809(10) . ? P1A C31A 1.810(11) . ? C11A C12A 1.394(14) . ? C11A C16A 1.415(14) . ? C12A C13A 1.364(16) . ? C12A H12A 0.95 . ? C13A C14A 1.388(17) . ? C13A H13A 0.95 . ? C14A C15A 1.366(17) . ? C14A H14A 0.95 . ? C15A C16A 1.379(15) . ? C15A H15A 0.95 . ? C16A H16A 0.95 . ? C21A C22A 1.411(15) . ? C21A C26A 1.414(14) . ? C22A C23A 1.388(14) . ? C22A H22A 0.95 . ? C23A C24A 1.408(15) . ? C23A H23A 0.95 . ? C24A C25A 1.400(16) . ? C24A H24A 0.95 . ? C25A C26A 1.405(14) . ? C25A H25A 0.95 . ? C26A H26A 0.95 . ? C31A C32A 1.372(15) . ? C31A C36A 1.404(14) . ? C32A C33A 1.392(16) . ? C32A H32A 0.95 . ? C33A C34A 1.366(17) . ? C33A H33A 0.95 . ? C34A C35A 1.385(19) . ? C34A H34A 0.95 . ? C35A C36A 1.415(17) . ? C35A H35A 0.95 . ? C36A H36A 0.95 . ? C41A C42A 1.405(15) . ? C41A C46A 1.407(15) . ? C42A C43A 1.388(15) . ? C42A H42A 0.95 . ? C43A C44A 1.420(17) . ? C43A H43A 0.95 . ? C44A C45A 1.372(18) . ? C44A H44A 0.95 . ? C45A C46A 1.410(16) . ? C45A H45A 0.95 . ? C46A H46A 0.95 . ? P1B C41B 1.790(11) . ? P1B C21B 1.804(11) . ? P1B C11B 1.825(11) . ? P1B C31B 1.826(11) . ? C11B C12B 1.378(17) . ? C11B C16B 1.414(15) . ? C12B C13B 1.409(18) . ? C12B H12B 0.95 . ? C13B C14B 1.44(2) . ? C13B H13B 0.95 . ? C14B C15B 1.332(19) . ? C14B H14B 0.95 . ? C15B C16B 1.376(17) . ? C15B H15B 0.95 . ? C16B H16B 0.95 . ? C21B C26B 1.400(15) . ? C21B C22B 1.407(16) . ? C22B C23B 1.392(16) . ? C22B H22B 0.95 . ? C23B C24B 1.381(18) . ? C23B H23B 0.95 . ? C24B C25B 1.390(17) . ? C24B H24B 0.95 . ? C25B C26B 1.391(15) . ? C25B H25B 0.95 . ? C26B H26B 0.95 . ? C31B C36B 1.377(16) . ? C31B C32B 1.408(15) . ? C32B C33B 1.409(17) . ? C32B H32B 0.95 . ? C33B C34B 1.388(17) . ? C33B H33B 0.95 . ? C34B C35B 1.384(17) . ? C34B H34B 0.95 . ? C35B C36B 1.393(17) . ? C35B H35B 0.95 . ? C36B H36B 0.95 . ? C41B C46B 1.391(16) . ? C41B C42B 1.401(15) . ? C42B C43B 1.414(17) . ? C42B H42B 0.95 . ? C43B C44B 1.35(2) . ? C43B H43B 0.95 . ? C44B C45B 1.403(19) . ? C44B H44B 0.95 . ? C45B C46B 1.392(16) . ? C45B H45B 0.95 . ? C46B H46B 0.95 . ? P1C C41C 1.787(10) . ? P1C C31C 1.791(11) . ? P1C C21C 1.806(11) . ? P1C C11C 1.812(10) . ? C11C C12C 1.378(16) . ? C11C C16C 1.410(15) . ? C12C C13C 1.405(15) . ? C12C H12C 0.95 . ? C13C C14C 1.406(16) . ? C13C H13C 0.95 . ? C14C C15C 1.380(17) . ? C14C H14C 0.95 . ? C15C C16C 1.402(15) . ? C15C H15C 0.95 . ? C16C H16C 0.95 . ? C21C C26C 1.400(15) . ? C21C C22C 1.403(15) . ? C22C C23C 1.389(17) . ? C22C H22C 0.95 . ? C23C C24C 1.397(17) . ? C23C H23C 0.95 . ? C24C C25C 1.394(17) . ? C24C H24C 0.95 . ? C25C C26C 1.382(16) . ? C25C H25C 0.95 . ? C26C H26C 0.95 . ? C31C C32C 1.407(15) . ? C31C C36C 1.408(14) . ? C32C C33C 1.431(17) . ? C32C H32C 0.95 . ? C33C C34C 1.346(17) . ? C33C H33C 0.95 . ? C34C C35C 1.390(18) . ? C34C H34C 0.95 . ? C35C C36C 1.388(16) . ? C35C H35C 0.95 . ? C36C H36C 0.95 . ? C41C C42C 1.405(15) . ? C41C C46C 1.421(16) . ? C42C C43C 1.419(15) . ? C42C H42C 0.95 . ? C43C C44C 1.347(18) . ? C43C H43C 0.95 . ? C44C C45C 1.397(18) . ? C44C H44C 0.95 . ? C45C C46C 1.422(15) . ? C45C H45C 0.95 . ? C46C H46C 0.95 . ? P1D C31D 1.796(12) . ? P1D C21D 1.798(11) . ? P1D C11D 1.799(11) . ? P1D C41D 1.803(11) . ? C11D C16D 1.407(15) . ? C11D C12D 1.410(16) . ? C12D C13D 1.395(16) . ? C12D H12D 0.95 . ? C13D C14D 1.397(19) . ? C13D H13D 0.95 . ? C14D C15D 1.388(19) . ? C14D H14D 0.95 . ? C15D C16D 1.368(15) . ? C15D H15D 0.95 . ? C16D H16D 0.95 . ? C21D C22D 1.404(15) . ? C21D C26D 1.412(15) . ? C22D C23D 1.402(16) . ? C22D H22D 0.95 . ? C23D C24D 1.401(19) . ? C23D H23D 0.95 . ? C24D C25D 1.395(19) . ? C24D H24D 0.95 . ? C25D C26D 1.388(17) . ? C25D H25D 0.95 . ? C26D H26D 0.95 . ? C31D C36D 1.408(15) . ? C31D C32D 1.412(15) . ? C32D C33D 1.390(16) . ? C32D H32D 0.95 . ? C33D C34D 1.396(17) . ? C33D H33D 0.95 . ? C34D C35D 1.377(16) . ? C34D H34D 0.95 . ? C35D C36D 1.396(16) . ? C35D H35D 0.95 . ? C36D H36D 0.95 . ? C41D C46D 1.396(16) . ? C41D C42D 1.399(15) . ? C42D C43D 1.385(16) . ? C42D H42D 0.95 . ? C43D C44D 1.368(18) . ? C43D H43D 0.95 . ? C44D C45D 1.402(17) . ? C44D H44D 0.95 . ? C45D C46D 1.420(16) . ? C45D H45D 0.95 . ? C46D H46D 0.95 . ? S1 O13 1.452(8) . ? S1 O11 1.463(8) . ? S1 O12 1.470(8) . ? S1 C14 1.790(10) . ? O1 C11 1.402(11) . ? O1 H1 0.84 . ? C11 C12 1.400(15) . ? C11 C16 1.419(13) . ? C12 C13 1.382(14) . ? C12 C1 1.543(13) . ? C13 C14 1.401(13) . ? C13 H13 0.95 . ? C14 C15 1.394(15) . ? C15 C16 1.410(13) . ? C15 H15 0.95 . ? C16 C6 1.521(14) . ? C1 C26 1.510(14) . ? C1 H1A 0.99 . ? C1 H1B 0.99 . ? S2 O22 1.441(10) . ? S2 O21 1.462(9) . ? S2 O23 1.470(9) . ? S2 C24 1.783(11) . ? O2 C21 1.366(12) . ? O2 H2 0.84 . ? C21 C22 1.404(14) . ? C21 C26 1.431(14) . ? C22 C23 1.402(14) . ? C22 C2 1.508(13) . ? C23 C24 1.395(14) . ? C23 H23 0.95 . ? C24 C25 1.399(15) . ? C25 C26 1.409(14) . ? C25 H25 0.95 . ? C2 C36 1.535(13) . ? C2 H2A 0.99 . ? C2 H2B 0.99 . ? S3 O31 1.432(10) . ? S3 O33 1.452(10) . ? S3 O32 1.466(10) . ? S3 C34 1.759(11) . ? O3 C31 1.358(12) . ? O3 H3 0.84 . ? C31 C36 1.396(14) . ? C31 C32 1.431(13) . ? C32 C33 1.392(15) . ? C32 C3 1.525(14) . ? C33 C34 1.396(15) . ? C33 H33 0.95 . ? C34 C35 1.421(14) . ? C35 C36 1.412(15) . ? C35 H35 0.95 . ? C3 C46 1.547(14) . ? C3 H3A 0.99 . ? C3 H3B 0.99 . ? S4 O42 1.443(8) . ? S4 O43 1.460(9) . ? S4 O41 1.461(9) . ? S4 C44 1.775(11) . ? O4 C41 1.364(12) . ? O4 H4 0.84 . ? C41 C46 1.402(14) . ? C41 C42 1.418(15) . ? C42 C43 1.396(14) . ? C42 C4 1.524(14) . ? C43 C44 1.404(14) . ? C43 H43 0.95 . ? C44 C45 1.371(15) . ? C45 C46 1.397(15) . ? C45 H45 0.95 . ? C4 C56 1.548(14) . ? C4 H4A 0.99 . ? C4 H4B 0.99 . ? S5 O53 1.454(9) . ? S5 O52 1.455(9) . ? S5 O51 1.459(8) . ? S5 C54 1.792(11) . ? O5 C51 1.373(12) . ? O5 H5 0.84 . ? C51 C56 1.420(14) . ? C51 C52 1.421(14) . ? C52 C53 1.389(15) . ? C52 C5 1.522(14) . ? C53 C54 1.378(15) . ? C53 H53 0.95 . ? C54 C55 1.388(15) . ? C55 C56 1.394(15) . ? C55 H55 0.95 . ? C5 C66 1.531(14) . ? C5 H5A 0.99 . ? C5 H5B 0.99 . ? S6 O63 1.423(10) . ? S6 O61 1.461(9) . ? S6 O62 1.475(10) . ? S6 C64 1.783(11) . ? O6 C61 1.371(11) . ? O6 H6 0.84 . ? C61 C66 1.403(14) . ? C61 C62 1.405(15) . ? C62 C63 1.392(13) . ? C62 C6 1.539(15) . ? C63 C64 1.397(15) . ? C63 H63 0.95 . ? C64 C65 1.394(14) . ? C65 C66 1.416(13) . ? C65 H65 0.95 . ? C6 H6A 0.99 . ? C6 H6B 0.99 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O3W Yb1 O1W 94.0(3) . . ? O3W Yb1 O5W 84.2(3) . . ? O1W Yb1 O5W 144.7(3) . . ? O3W Yb1 O7W 144.5(3) . . ? O1W Yb1 O7W 92.8(3) . . ? O5W Yb1 O7W 109.0(3) . . ? O3W Yb1 O2W 74.2(3) . . ? O1W Yb1 O2W 71.4(3) . . ? O5W Yb1 O2W 140.1(3) . . ? O7W Yb1 O2W 75.1(3) . . ? O3W Yb1 O8W 81.5(3) . . ? O1W Yb1 O8W 146.1(3) . . ? O5W Yb1 O8W 68.7(3) . . ? O7W Yb1 O8W 73.7(3) . . ? O2W Yb1 O8W 75.1(3) . . ? O3W Yb1 O6W 146.5(3) . . ? O1W Yb1 O6W 79.8(3) . . ? O5W Yb1 O6W 82.5(3) . . ? O7W Yb1 O6W 68.9(3) . . ? O2W Yb1 O6W 132.2(3) . . ? O8W Yb1 O6W 121.1(3) . . ? O3W Yb1 O4W 74.6(3) . . ? O1W Yb1 O4W 74.4(3) . . ? O5W Yb1 O4W 71.1(3) . . ? O7W Yb1 O4W 140.5(3) . . ? O2W Yb1 O4W 131.2(3) . . ? O8W Yb1 O4W 134.8(3) . . ? O6W Yb1 O4W 72.0(3) . . ? Yb1 O1W H1WA 122.8 . . ? Yb1 O1W H1WB 130.0 . . ? H1WA O1W H1WB 105.8 . . ? Yb1 O2W H2WA 128.2 . . ? Yb1 O2W H2WB 120.0 . . ? H2WA O2W H2WB 107.1 . . ? Yb1 O3W H3WA 130.2 . . ? Yb1 O3W H3WB 123.1 . . ? H3WA O3W H3WB 106.2 . . ? Yb1 O4W H4WA 115.6 . . ? Yb1 O4W H4WB 129.8 . . ? H4WA O4W H4WB 106.4 . . ? Yb1 O5W H5WA 123.4 . . ? Yb1 O5W H5WB 125.5 . . ? H5WA O5W H5WB 106.9 . . ? Yb1 O6W H6WA 120.0 . . ? Yb1 O6W H6WB 123.7 . . ? H6WA O6W H6WB 106.9 . . ? Yb1 O7W H7WA 115.3 . . ? Yb1 O7W H7WB 137.1 . . ? H7WA O7W H7WB 106.8 . . ? Yb1 O8W H8WA 119.9 . . ? Yb1 O8W H8WB 126.3 . . ? H8WA O8W H8WB 106.8 . . ? H9WA O9W H9WB 105.8 . . ? H101 O10W H102 105.9 . . ? H111 O11W H112 106.9 . . ? H121 O12W H122 107.7 . . ? H131 O13W H132 107.3 . . ? H141 O14W H142 107.8 . . ? H151 O15W H152 106.7 . . ? H161 O16W H162 107.3 . . ? H171 O17W H172 106.1 . . ? H181 O18W H182 106.6 . . ? H191 O19W H192 106.2 . . ? H201 O20W H202 105.3 . . ? H211 O21W H212 105.4 . . ? H221 O22W H222 106.7 . . ? H231 O23W H232 107.0 . . ? H241 O24W H242 106.0 . . ? H251 O25W H252 106.4 . . ? H261 O26W H262 107.0 . . ? H271 O27W H272 106.3 . . ? H281 O28W H282 106.5 . . ? H291 O29W H292 104.8 . . ? H301 O30W H302 107.3 . . ? H311 O31W H312 106.7 . . ? H321 O32W H322 107.8 . . ? H331 O33W H332 106.8 . . ? H341 O34W H342 107.3 . . ? H351 O35W H352 106.3 . . ? H361 O36W H362 106.1 . . ? H371 O37W H372 106.7 . . ? H381 O38W H382 105.6 . . ? H391 O39W H392 108.0 . . ? H401 O40W H402 106.7 . . ? H411 O41W H412 106.2 . . ? H421 O42W H422 106.9 . . ? H431 O43W H432 107.0 . . ? H441 O44W H442 106.9 . . ? C41A P1A C21A 109.1(5) . . ? C41A P1A C11A 110.6(5) . . ? C21A P1A C11A 108.1(4) . . ? C41A P1A C31A 107.9(5) . . ? C21A P1A C31A 109.9(5) . . ? C11A P1A C31A 111.2(5) . . ? C12A C11A C16A 117.5(10) . . ? C12A C11A P1A 123.1(8) . . ? C16A C11A P1A 119.4(8) . . ? C13A C12A C11A 121.0(10) . . ? C13A C12A H12A 119.5 . . ? C11A C12A H12A 119.5 . . ? C12A C13A C14A 120.2(11) . . ? C12A C13A H13A 119.9 . . ? C14A C13A H13A 119.9 . . ? C15A C14A C13A 120.7(11) . . ? C15A C14A H14A 119.6 . . ? C13A C14A H14A 119.6 . . ? C14A C15A C16A 119.4(11) . . ? C14A C15A H15A 120.3 . . ? C16A C15A H15A 120.3 . . ? C15A C16A C11A 121.1(10) . . ? C15A C16A H16A 119.4 . . ? C11A C16A H16A 119.4 . . ? C22A C21A C26A 120.6(9) . . ? C22A C21A P1A 120.2(8) . . ? C26A C21A P1A 119.2(8) . . ? C23A C22A C21A 119.2(10) . . ? C23A C22A H22A 120.4 . . ? C21A C22A H22A 120.4 . . ? C22A C23A C24A 120.2(10) . . ? C22A C23A H23A 119.9 . . ? C24A C23A H23A 119.9 . . ? C25A C24A C23A 121.2(10) . . ? C25A C24A H24A 119.4 . . ? C23A C24A H24A 119.4 . . ? C24A C25A C26A 119.0(9) . . ? C24A C25A H25A 120.5 . . ? C26A C25A H25A 120.5 . . ? C25A C26A C21A 119.8(10) . . ? C25A C26A H26A 120.1 . . ? C21A C26A H26A 120.1 . . ? C32A C31A C36A 120.4(10) . . ? C32A C31A P1A 121.6(8) . . ? C36A C31A P1A 117.9(8) . . ? C31A C32A C33A 119.8(10) . . ? C31A C32A H32A 120.1 . . ? C33A C32A H32A 120.1 . . ? C34A C33A C32A 120.5(12) . . ? C34A C33A H33A 119.8 . . ? C32A C33A H33A 119.8 . . ? C33A C34A C35A 121.4(12) . . ? C33A C34A H34A 119.3 . . ? C35A C34A H34A 119.3 . . ? C34A C35A C36A 118.5(11) . . ? C34A C35A H35A 120.8 . . ? C36A C35A H35A 120.8 . . ? C31A C36A C35A 119.5(11) . . ? C31A C36A H36A 120.3 . . ? C35A C36A H36A 120.3 . . ? C42A C41A C46A 120.4(10) . . ? C42A C41A P1A 121.3(8) . . ? C46A C41A P1A 118.0(8) . . ? C43A C42A C41A 120.5(11) . . ? C43A C42A H42A 119.7 . . ? C41A C42A H42A 119.7 . . ? C42A C43A C44A 118.2(11) . . ? C42A C43A H43A 120.9 . . ? C44A C43A H43A 120.9 . . ? C45A C44A C43A 121.9(11) . . ? C45A C44A H44A 119.0 . . ? C43A C44A H44A 119.0 . . ? C44A C45A C46A 119.7(11) . . ? C44A C45A H45A 120.2 . . ? C46A C45A H45A 120.2 . . ? C41A C46A C45A 119.0(11) . . ? C41A C46A H46A 120.5 . . ? C45A C46A H46A 120.5 . . ? C41B P1B C21B 110.4(5) . . ? C41B P1B C11B 105.5(5) . . ? C21B P1B C11B 110.8(5) . . ? C41B P1B C31B 111.3(5) . . ? C21B P1B C31B 106.9(5) . . ? C11B P1B C31B 112.0(5) . . ? C12B C11B C16B 120.1(11) . . ? C12B C11B P1B 121.9(9) . . ? C16B C11B P1B 118.0(9) . . ? C11B C12B C13B 120.6(13) . . ? C11B C12B H12B 119.7 . . ? C13B C12B H12B 119.7 . . ? C12B C13B C14B 117.6(13) . . ? C12B C13B H13B 121.2 . . ? C14B C13B H13B 121.2 . . ? C15B C14B C13B 120.2(12) . . ? C15B C14B H14B 119.9 . . ? C13B C14B H14B 119.9 . . ? C14B C15B C16B 122.7(12) . . ? C14B C15B H15B 118.7 . . ? C16B C15B H15B 118.7 . . ? C15B C16B C11B 118.8(12) . . ? C15B C16B H16B 120.6 . . ? C11B C16B H16B 120.6 . . ? C26B C21B C22B 119.5(10) . . ? C26B C21B P1B 122.7(9) . . ? C22B C21B P1B 117.7(8) . . ? C23B C22B C21B 118.7(11) . . ? C23B C22B H22B 120.6 . . ? C21B C22B H22B 120.6 . . ? C24B C23B C22B 121.1(12) . . ? C24B C23B H23B 119.5 . . ? C22B C23B H23B 119.5 . . ? C23B C24B C25B 120.9(11) . . ? C23B C24B H24B 119.5 . . ? C25B C24B H24B 119.5 . . ? C24B C25B C26B 118.5(11) . . ? C24B C25B H25B 120.7 . . ? C26B C25B H25B 120.7 . . ? C25B C26B C21B 121.3(11) . . ? C25B C26B H26B 119.4 . . ? C21B C26B H26B 119.4 . . ? C36B C31B C32B 120.1(11) . . ? C36B C31B P1B 122.8(8) . . ? C32B C31B P1B 117.0(9) . . ? C31B C32B C33B 118.8(11) . . ? C31B C32B H32B 120.6 . . ? C33B C32B H32B 120.6 . . ? C34B C33B C32B 119.8(11) . . ? C34B C33B H33B 120.1 . . ? C32B C33B H33B 120.1 . . ? C35B C34B C33B 121.1(11) . . ? C35B C34B H34B 119.5 . . ? C33B C34B H34B 119.5 . . ? C34B C35B C36B 119.0(12) . . ? C34B C35B H35B 120.5 . . ? C36B C35B H35B 120.5 . . ? C31B C36B C35B 121.1(11) . . ? C31B C36B H36B 119.4 . . ? C35B C36B H36B 119.4 . . ? C46B C41B C42B 119.4(10) . . ? C46B C41B P1B 123.1(8) . . ? C42B C41B P1B 116.8(9) . . ? C41B C42B C43B 120.1(12) . . ? C41B C42B H42B 119.9 . . ? C43B C42B H42B 119.9 . . ? C44B C43B C42B 119.2(12) . . ? C44B C43B H43B 120.4 . . ? C42B C43B H43B 120.4 . . ? C43B C44B C45B 121.7(12) . . ? C43B C44B H44B 119.1 . . ? C45B C44B H44B 119.1 . . ? C46B C45B C44B 119.1(12) . . ? C46B C45B H45B 120.5 . . ? C44B C45B H45B 120.5 . . ? C41B C46B C45B 120.4(11) . . ? C41B C46B H46B 119.8 . . ? C45B C46B H46B 119.8 . . ? C41C P1C C31C 110.2(5) . . ? C41C P1C C21C 106.9(5) . . ? C31C P1C C21C 110.1(5) . . ? C41C P1C C11C 109.5(5) . . ? C31C P1C C11C 108.2(5) . . ? C21C P1C C11C 111.9(5) . . ? C12C C11C C16C 120.8(10) . . ? C12C C11C P1C 119.7(8) . . ? C16C C11C P1C 119.4(9) . . ? C11C C12C C13C 120.5(10) . . ? C11C C12C H12C 119.7 . . ? C13C C12C H12C 119.7 . . ? C12C C13C C14C 118.5(11) . . ? C12C C13C H13C 120.7 . . ? C14C C13C H13C 120.7 . . ? C15C C14C C13C 121.1(10) . . ? C15C C14C H14C 119.5 . . ? C13C C14C H14C 119.5 . . ? C14C C15C C16C 120.3(11) . . ? C14C C15C H15C 119.8 . . ? C16C C15C H15C 119.8 . . ? C15C C16C C11C 118.7(11) . . ? C15C C16C H16C 120.6 . . ? C11C C16C H16C 120.6 . . ? C26C C21C C22C 118.5(10) . . ? C26C C21C P1C 123.4(8) . . ? C22C C21C P1C 118.0(8) . . ? C23C C22C C21C 120.8(10) . . ? C23C C22C H22C 119.6 . . ? C21C C22C H22C 119.6 . . ? C22C C23C C24C 119.7(12) . . ? C22C C23C H23C 120.1 . . ? C24C C23C H23C 120.1 . . ? C25C C24C C23C 119.9(11) . . ? C25C C24C H24C 120.0 . . ? C23C C24C H24C 120.0 . . ? C26C C25C C24C 120.0(11) . . ? C26C C25C H25C 120.0 . . ? C24C C25C H25C 120.0 . . ? C25C C26C C21C 120.9(11) . . ? C25C C26C H26C 119.5 . . ? C21C C26C H26C 119.5 . . ? C32C C31C C36C 119.1(10) . . ? C32C C31C P1C 120.1(8) . . ? C36C C31C P1C 120.8(8) . . ? C31C C32C C33C 118.2(10) . . ? C31C C32C H32C 120.9 . . ? C33C C32C H32C 120.9 . . ? C34C C33C C32C 121.8(11) . . ? C34C C33C H33C 119.1 . . ? C32C C33C H33C 119.1 . . ? C33C C34C C35C 119.9(12) . . ? C33C C34C H34C 120.1 . . ? C35C C34C H34C 120.1 . . ? C36C C35C C34C 120.7(11) . . ? C36C C35C H35C 119.7 . . ? C34C C35C H35C 119.7 . . ? C35C C36C C31C 120.3(11) . . ? C35C C36C H36C 119.9 . . ? C31C C36C H36C 119.9 . . ? C42C C41C C46C 120.5(10) . . ? C42C C41C P1C 119.8(8) . . ? C46C C41C P1C 119.5(8) . . ? C41C C42C C43C 119.3(11) . . ? C41C C42C H42C 120.3 . . ? C43C C42C H42C 120.3 . . ? C44C C43C C42C 119.9(11) . . ? C44C C43C H43C 120.1 . . ? C42C C43C H43C 120.1 . . ? C43C C44C C45C 122.7(10) . . ? C43C C44C H44C 118.6 . . ? C45C C44C H44C 118.6 . . ? C44C C45C C46C 119.2(11) . . ? C44C C45C H45C 120.4 . . ? C46C C45C H45C 120.4 . . ? C41C C46C C45C 118.3(11) . . ? C41C C46C H46C 120.8 . . ? C45C C46C H46C 120.8 . . ? C31D P1D C21D 109.0(5) . . ? C31D P1D C11D 111.5(5) . . ? C21D P1D C11D 109.7(5) . . ? C31D P1D C41D 109.0(5) . . ? C21D P1D C41D 110.6(5) . . ? C11D P1D C41D 107.0(5) . . ? C16D C11D C12D 119.2(10) . . ? C16D C11D P1D 122.6(9) . . ? C12D C11D P1D 118.0(8) . . ? C13D C12D C11D 119.6(12) . . ? C13D C12D H12D 120.2 . . ? C11D C12D H12D 120.2 . . ? C12D C13D C14D 119.9(12) . . ? C12D C13D H13D 120.0 . . ? C14D C13D H13D 120.0 . . ? C15D C14D C13D 120.0(11) . . ? C15D C14D H14D 120.0 . . ? C13D C14D H14D 120.0 . . ? C16D C15D C14D 120.8(11) . . ? C16D C15D H15D 119.6 . . ? C14D C15D H15D 119.6 . . ? C15D C16D C11D 120.4(12) . . ? C15D C16D H16D 119.8 . . ? C11D C16D H16D 119.8 . . ? C22D C21D C26D 119.2(10) . . ? C22D C21D P1D 120.9(8) . . ? C26D C21D P1D 119.9(8) . . ? C23D C22D C21D 120.3(11) . . ? C23D C22D H22D 119.9 . . ? C21D C22D H22D 119.9 . . ? C24D C23D C22D 119.3(11) . . ? C24D C23D H23D 120.4 . . ? C22D C23D H23D 120.4 . . ? C25D C24D C23D 121.0(12) . . ? C25D C24D H24D 119.5 . . ? C23D C24D H24D 119.5 . . ? C26D C25D C24D 119.4(12) . . ? C26D C25D H25D 120.3 . . ? C24D C25D H25D 120.3 . . ? C25D C26D C21D 120.8(11) . . ? C25D C26D H26D 119.6 . . ? C21D C26D H26D 119.6 . . ? C36D C31D C32D 118.8(11) . . ? C36D C31D P1D 122.5(8) . . ? C32D C31D P1D 118.5(8) . . ? C33D C32D C31D 120.3(11) . . ? C33D C32D H32D 119.8 . . ? C31D C32D H32D 119.8 . . ? C32D C33D C34D 119.8(11) . . ? C32D C33D H33D 120.1 . . ? C34D C33D H33D 120.1 . . ? C35D C34D C33D 120.7(11) . . ? C35D C34D H34D 119.7 . . ? C33D C34D H34D 119.7 . . ? C34D C35D C36D 120.3(11) . . ? C34D C35D H35D 119.9 . . ? C36D C35D H35D 119.9 . . ? C35D C36D C31D 120.1(10) . . ? C35D C36D H36D 119.9 . . ? C31D C36D H36D 119.9 . . ? C46D C41D C42D 120.3(10) . . ? C46D C41D P1D 119.1(8) . . ? C42D C41D P1D 120.6(9) . . ? C43D C42D C41D 120.3(11) . . ? C43D C42D H42D 119.8 . . ? C41D C42D H42D 119.8 . . ? C44D C43D C42D 119.7(11) . . ? C44D C43D H43D 120.2 . . ? C42D C43D H43D 120.2 . . ? C43D C44D C45D 122.0(11) . . ? C43D C44D H44D 119.0 . . ? C45D C44D H44D 119.0 . . ? C44D C45D C46D 118.3(12) . . ? C44D C45D H45D 120.8 . . ? C46D C45D H45D 120.8 . . ? C41D C46D C45D 119.4(11) . . ? C41D C46D H46D 120.3 . . ? C45D C46D H46D 120.3 . . ? O13 S1 O11 112.6(5) . . ? O13 S1 O12 112.4(5) . . ? O11 S1 O12 112.9(5) . . ? O13 S1 C14 107.0(5) . . ? O11 S1 C14 106.0(5) . . ? O12 S1 C14 105.1(5) . . ? C11 O1 H1 109.5 . . ? C12 C11 O1 120.5(9) . . ? C12 C11 C16 122.3(9) . . ? O1 C11 C16 117.2(9) . . ? C13 C12 C11 118.0(9) . . ? C13 C12 C1 119.7(9) . . ? C11 C12 C1 122.3(9) . . ? C12 C13 C14 121.8(10) . . ? C12 C13 H13 119.1 . . ? C14 C13 H13 119.1 . . ? C15 C14 C13 119.5(9) . . ? C15 C14 S1 119.3(7) . . ? C13 C14 S1 121.1(8) . . ? C14 C15 C16 120.9(9) . . ? C14 C15 H15 119.5 . . ? C16 C15 H15 119.5 . . ? C15 C16 C11 117.2(9) . . ? C15 C16 C6 120.9(8) . . ? C11 C16 C6 121.8(9) . . ? C26 C1 C12 111.2(8) . . ? C26 C1 H1A 109.4 . . ? C12 C1 H1A 109.4 . . ? C26 C1 H1B 109.4 . . ? C12 C1 H1B 109.4 . . ? H1A C1 H1B 108.0 . . ? O22 S2 O21 114.7(6) . . ? O22 S2 O23 111.5(7) . . ? O21 S2 O23 109.9(7) . . ? O22 S2 C24 107.1(5) . . ? O21 S2 C24 108.1(5) . . ? O23 S2 C24 104.9(5) . . ? C21 O2 H2 109.5 . . ? O2 C21 C22 121.3(9) . . ? O2 C21 C26 117.8(9) . . ? C22 C21 C26 120.8(9) . . ? C23 C22 C21 118.8(9) . . ? C23 C22 C2 118.1(9) . . ? C21 C22 C2 122.9(9) . . ? C24 C23 C22 120.9(10) . . ? C24 C23 H23 119.5 . . ? C22 C23 H23 119.5 . . ? C23 C24 C25 120.7(10) . . ? C23 C24 S2 119.0(8) . . ? C25 C24 S2 120.1(8) . . ? C24 C25 C26 119.9(10) . . ? C24 C25 H25 120.1 . . ? C26 C25 H25 120.1 . . ? C25 C26 C21 118.8(9) . . ? C25 C26 C1 121.5(9) . . ? C21 C26 C1 119.2(9) . . ? C22 C2 C36 115.0(8) . . ? C22 C2 H2A 108.5 . . ? C36 C2 H2A 108.5 . . ? C22 C2 H2B 108.5 . . ? C36 C2 H2B 108.5 . . ? H2A C2 H2B 107.5 . . ? O31 S3 O33 111.7(7) . . ? O31 S3 O32 112.2(6) . . ? O33 S3 O32 111.4(6) . . ? O31 S3 C34 106.6(6) . . ? O33 S3 C34 108.4(5) . . ? O32 S3 C34 106.2(5) . . ? C31 O3 H3 109.5 . . ? O3 C31 C36 119.9(9) . . ? O3 C31 C32 119.8(9) . . ? C36 C31 C32 120.4(9) . . ? C33 C32 C31 118.9(10) . . ? C33 C32 C3 120.8(9) . . ? C31 C32 C3 120.3(9) . . ? C32 C33 C34 121.5(10) . . ? C32 C33 H33 119.3 . . ? C34 C33 H33 119.3 . . ? C33 C34 C35 119.6(10) . . ? C33 C34 S3 120.8(8) . . ? C35 C34 S3 119.5(9) . . ? C36 C35 C34 119.6(10) . . ? C36 C35 H35 120.2 . . ? C34 C35 H35 120.2 . . ? C31 C36 C35 120.0(9) . . ? C31 C36 C2 120.3(9) . . ? C35 C36 C2 119.5(9) . . ? C32 C3 C46 113.1(8) . . ? C32 C3 H3A 109.0 . . ? C46 C3 H3A 109.0 . . ? C32 C3 H3B 109.0 . . ? C46 C3 H3B 109.0 . . ? H3A C3 H3B 107.8 . . ? O42 S4 O43 112.2(5) . . ? O42 S4 O41 113.0(5) . . ? O43 S4 O41 111.3(5) . . ? O42 S4 C44 104.9(5) . . ? O43 S4 C44 107.6(5) . . ? O41 S4 C44 107.5(5) . . ? C41 O4 H4 109.5 . . ? O4 C41 C46 121.7(9) . . ? O4 C41 C42 119.5(9) . . ? C46 C41 C42 118.7(9) . . ? C43 C42 C41 120.8(9) . . ? C43 C42 C4 119.4(9) . . ? C41 C42 C4 119.8(9) . . ? C42 C43 C44 119.0(10) . . ? C42 C43 H43 120.5 . . ? C44 C43 H43 120.5 . . ? C45 C44 C43 120.4(10) . . ? C45 C44 S4 120.3(8) . . ? C43 C44 S4 119.3(8) . . ? C44 C45 C46 121.3(10) . . ? C44 C45 H45 119.3 . . ? C46 C45 H45 119.3 . . ? C45 C46 C41 119.7(9) . . ? C45 C46 C3 119.6(9) . . ? C41 C46 C3 120.5(9) . . ? C42 C4 C56 111.4(9) . . ? C42 C4 H4A 109.4 . . ? C56 C4 H4A 109.4 . . ? C42 C4 H4B 109.4 . . ? C56 C4 H4B 109.4 . . ? H4A C4 H4B 108.0 . . ? O53 S5 O52 111.0(6) . . ? O53 S5 O51 111.1(6) . . ? O52 S5 O51 114.0(6) . . ? O53 S5 C54 107.3(5) . . ? O52 S5 C54 106.8(5) . . ? O51 S5 C54 106.2(5) . . ? C51 O5 H5 109.5 . . ? O5 C51 C56 122.0(9) . . ? O5 C51 C52 117.2(9) . . ? C56 C51 C52 120.7(9) . . ? C53 C52 C51 117.9(9) . . ? C53 C52 C5 121.9(9) . . ? C51 C52 C5 120.2(9) . . ? C54 C53 C52 121.6(10) . . ? C54 C53 H53 119.2 . . ? C52 C53 H53 119.2 . . ? C53 C54 C55 120.7(10) . . ? C53 C54 S5 120.2(8) . . ? C55 C54 S5 118.9(8) . . ? C54 C55 C56 120.4(10) . . ? C54 C55 H55 119.8 . . ? C56 C55 H55 119.8 . . ? C55 C56 C51 118.7(10) . . ? C55 C56 C4 120.4(9) . . ? C51 C56 C4 120.9(9) . . ? C52 C5 C66 117.3(9) . . ? C52 C5 H5A 108.0 . . ? C66 C5 H5A 108.0 . . ? C52 C5 H5B 108.0 . . ? C66 C5 H5B 108.0 . . ? H5A C5 H5B 107.2 . . ? O63 S6 O61 116.2(7) . . ? O63 S6 O62 111.8(7) . . ? O61 S6 O62 109.8(7) . . ? O63 S6 C64 106.2(5) . . ? O61 S6 C64 105.8(5) . . ? O62 S6 C64 106.3(5) . . ? C61 O6 H6 109.5 . . ? O6 C61 C66 120.4(9) . . ? O6 C61 C62 117.4(9) . . ? C66 C61 C62 122.2(9) . . ? C63 C62 C61 118.0(10) . . ? C63 C62 C6 121.8(9) . . ? C61 C62 C6 120.2(9) . . ? C62 C63 C64 121.7(9) . . ? C62 C63 H63 119.2 . . ? C64 C63 H63 119.2 . . ? C65 C64 C63 119.4(10) . . ? C65 C64 S6 121.1(8) . . ? C63 C64 S6 119.5(8) . . ? C64 C65 C66 120.9(10) . . ? C64 C65 H65 119.5 . . ? C66 C65 H65 119.5 . . ? C61 C66 C65 117.7(9) . . ? C61 C66 C5 122.6(9) . . ? C65 C66 C5 119.4(9) . . ? C16 C6 C62 114.6(9) . . ? C16 C6 H6A 108.6 . . ? C62 C6 H6A 108.6 . . ? C16 C6 H6B 108.6 . . ? C62 C6 H6B 108.6 . . ? H6A C6 H6B 107.6 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C21A P1A C11A C12A -140.3(9) . . . . ? C21A P1A C11A C16A 41.7(9) . . . . ? C31A P1A C11A C12A -19.6(10) . . . . ? C31A P1A C11A C16A 162.4(8) . . . . ? C41A P1A C11A C12A 100.3(9) . . . . ? C41A P1A C11A C16A -77.7(9) . . . . ? P1A C11A C12A C13A -179.9(8) . . . . ? C16A C11A C12A C13A -1.9(15) . . . . ? C11A C12A C13A C14A 2.8(17) . . . . ? C12A C13A C14A C15A -1.6(17) . . . . ? C13A C14A C15A C16A -0.6(17) . . . . ? P1A C11A C16A C15A 177.8(8) . . . . ? C12A C11A C16A C15A -0.4(15) . . . . ? C14A C15A C16A C11A 1.6(16) . . . . ? C11A P1A C21A C22A -131.2(8) . . . . ? C11A P1A C21A C26A 50.4(9) . . . . ? C31A P1A C21A C22A 107.2(9) . . . . ? C31A P1A C21A C26A -71.2(9) . . . . ? C41A P1A C21A C22A -10.9(10) . . . . ? C41A P1A C21A C26A 170.7(8) . . . . ? P1A C21A C22A C23A -177.0(8) . . . . ? C26A C21A C22A C23A 1.4(15) . . . . ? C21A C22A C23A C24A -0.2(16) . . . . ? C22A C23A C24A C25A -1.1(16) . . . . ? C23A C24A C25A C26A 1.3(16) . . . . ? P1A C21A C26A C25A 177.2(8) . . . . ? C22A C21A C26A C25A -1.1(16) . . . . ? C24A C25A C26A C21A -0.2(16) . . . . ? C11A P1A C31A C32A -102.3(10) . . . . ? C11A P1A C31A C36A 79.9(9) . . . . ? C21A P1A C31A C32A 17.3(11) . . . . ? C21A P1A C31A C36A -160.5(8) . . . . ? C41A P1A C31A C32A 136.2(9) . . . . ? C41A P1A C31A C36A -41.6(10) . . . . ? P1A C31A C32A C33A -178.4(9) . . . . ? C36A C31A C32A C33A -0.7(17) . . . . ? C31A C32A C33A C34A 1.1(19) . . . . ? C32A C33A C34A C35A -2(2) . . . . ? C33A C34A C35A C36A 2(2) . . . . ? P1A C31A C36A C35A 178.8(9) . . . . ? C32A C31A C36A C35A 0.9(17) . . . . ? C34A C35A C36A C31A -1.6(18) . . . . ? C11A P1A C41A C42A 23.5(10) . . . . ? C11A P1A C41A C46A -161.9(8) . . . . ? C21A P1A C41A C42A -95.3(9) . . . . ? C21A P1A C41A C46A 79.2(9) . . . . ? C31A P1A C41A C42A 145.3(8) . . . . ? C31A P1A C41A C46A -40.1(10) . . . . ? P1A C41A C42A C43A 177.3(8) . . . . ? C46A C41A C42A C43A 2.8(15) . . . . ? C41A C42A C43A C44A -1.4(16) . . . . ? C42A C43A C44A C45A -2.7(17) . . . . ? C43A C44A C45A C46A 5.3(19) . . . . ? P1A C41A C46A C45A -174.9(9) . . . . ? C42A C41A C46A C45A -0.3(16) . . . . ? C44A C45A C46A C41A -3.7(18) . . . . ? C21B P1B C11B C12B -77.7(11) . . . . ? C21B P1B C11B C16B 98.8(9) . . . . ? C31B P1B C11B C12B 41.6(12) . . . . ? C31B P1B C11B C16B -142.0(9) . . . . ? C41B P1B C11B C12B 162.8(10) . . . . ? C41B P1B C11B C16B -20.7(10) . . . . ? P1B C11B C12B C13B 174.1(10) . . . . ? C16B C11B C12B C13B -2.3(19) . . . . ? C11B C12B C13B C14B 1(2) . . . . ? C12B C13B C14B C15B 1.6(19) . . . . ? C13B C14B C15B C16B -4(2) . . . . ? P1B C11B C16B C15B -176.1(9) . . . . ? C12B C11B C16B C15B 0.4(17) . . . . ? C14B C15B C16B C11B 2.7(19) . . . . ? C11B P1B C21B C22B -169.8(9) . . . . ? C11B P1B C21B C26B 13.9(11) . . . . ? C31B P1B C21B C22B 67.9(10) . . . . ? C31B P1B C21B C26B -108.4(10) . . . . ? C41B P1B C21B C22B -53.3(10) . . . . ? C41B P1B C21B C26B 130.3(9) . . . . ? P1B C21B C22B C23B -176.4(9) . . . . ? C26B C21B C22B C23B 0.1(17) . . . . ? C21B C22B C23B C24B 0.8(18) . . . . ? C22B C23B C24B C25B -1.7(18) . . . . ? C23B C24B C25B C26B 1.8(17) . . . . ? P1B C21B C26B C25B 176.4(9) . . . . ? C22B C21B C26B C25B 0.1(16) . . . . ? C24B C25B C26B C21B -1.0(16) . . . . ? C11B P1B C31B C32B -67.5(10) . . . . ? C11B P1B C31B C36B 114.3(10) . . . . ? C21B P1B C31B C32B 54.0(10) . . . . ? C21B P1B C31B C36B -124.2(10) . . . . ? C41B P1B C31B C32B 174.7(8) . . . . ? C41B P1B C31B C36B -3.5(11) . . . . ? P1B C31B C32B C33B -179.7(9) . . . . ? C36B C31B C32B C33B -1.5(17) . . . . ? C31B C32B C33B C34B -0.5(18) . . . . ? C32B C33B C34B C35B 2.9(19) . . . . ? C33B C34B C35B C36B -3.1(19) . . . . ? P1B C31B C36B C35B 179.3(9) . . . . ? C32B C31B C36B C35B 1.2(17) . . . . ? C34B C35B C36B C31B 1.1(18) . . . . ? C11B P1B C41B C42B -64.3(10) . . . . ? C11B P1B C41B C46B 106.4(10) . . . . ? C21B P1B C41B C42B 175.9(9) . . . . ? C21B P1B C41B C46B -13.3(11) . . . . ? C31B P1B C41B C42B 57.4(10) . . . . ? C31B P1B C41B C46B -131.8(10) . . . . ? P1B C41B C42B C43B 173.2(10) . . . . ? C46B C41B C42B C43B 2.1(18) . . . . ? C41B C42B C43B C44B -2(2) . . . . ? C42B C43B C44B C45B 1(2) . . . . ? C43B C44B C45B C46B 0(2) . . . . ? P1B C41B C46B C45B -171.6(9) . . . . ? C42B C41B C46B C45B -1.1(18) . . . . ? C44B C45B C46B C41B 0.2(19) . . . . ? C21C P1C C11C C12C -142.8(8) . . . . ? C21C P1C C11C C16C 42.0(10) . . . . ? C31C P1C C11C C12C -21.3(10) . . . . ? C31C P1C C11C C16C 163.4(8) . . . . ? C41C P1C C11C C12C 98.9(9) . . . . ? C41C P1C C11C C16C -76.4(9) . . . . ? P1C C11C C12C C13C -176.8(8) . . . . ? C16C C11C C12C C13C -1.6(16) . . . . ? C11C C12C C13C C14C 1.7(16) . . . . ? C12C C13C C14C C15C -1.8(16) . . . . ? C13C C14C C15C C16C 1.8(17) . . . . ? P1C C11C C16C C15C 176.8(8) . . . . ? C12C C11C C16C C15C 1.6(16) . . . . ? C14C C15C C16C C11C -1.7(16) . . . . ? C11C P1C C21C C22C -79.0(9) . . . . ? C11C P1C C21C C26C 104.3(9) . . . . ? C31C P1C C21C C22C 160.7(8) . . . . ? C31C P1C C21C C26C -16.1(10) . . . . ? C41C P1C C21C C22C 40.9(9) . . . . ? C41C P1C C21C C26C -135.8(9) . . . . ? P1C C21C C22C C23C -176.6(9) . . . . ? C26C C21C C22C C23C 0.3(16) . . . . ? C21C C22C C23C C24C 1.1(18) . . . . ? C22C C23C C24C C25C -2.5(18) . . . . ? C23C C24C C25C C26C 2.4(17) . . . . ? P1C C21C C26C C25C 176.3(8) . . . . ? C22C C21C C26C C25C -0.4(15) . . . . ? C24C C25C C26C C21C -1.0(16) . . . . ? C11C P1C C31C C32C -56.9(10) . . . . ? C11C P1C C31C C36C 122.6(9) . . . . ? C21C P1C C31C C32C 65.7(10) . . . . ? C21C P1C C31C C36C -114.8(9) . . . . ? C41C P1C C31C C32C -176.6(9) . . . . ? C41C P1C C31C C36C 2.9(11) . . . . ? P1C C31C C32C C33C -177.3(9) . . . . ? C36C C31C C32C C33C 3.1(16) . . . . ? C31C C32C C33C C34C -2.7(18) . . . . ? C32C C33C C34C C35C 1.5(19) . . . . ? C33C C34C C35C C36C -1(2) . . . . ? P1C C31C C36C C35C 178.0(9) . . . . ? C32C C31C C36C C35C -2.4(17) . . . . ? C34C C35C C36C C31C 1.2(19) . . . . ? C11C P1C C41C C42C 166.0(9) . . . . ? C11C P1C C41C C46C -18.3(10) . . . . ? C21C P1C C41C C42C 44.6(10) . . . . ? C21C P1C C41C C46C -139.7(8) . . . . ? C31C P1C C41C C42C -75.0(10) . . . . ? C31C P1C C41C C46C 100.6(9) . . . . ? P1C C41C C42C C43C 175.1(8) . . . . ? C46C C41C C42C C43C -0.5(16) . . . . ? C41C C42C C43C C44C 0.1(17) . . . . ? C42C C43C C44C C45C 0.9(18) . . . . ? C43C C44C C45C C46C -1.5(18) . . . . ? P1C C41C C46C C45C -175.7(8) . . . . ? C42C C41C C46C C45C -0.1(16) . . . . ? C44C C45C C46C C41C 1.1(16) . . . . ? C21D P1D C11D C12D 163.9(8) . . . . ? C21D P1D C11D C16D -10.6(10) . . . . ? C31D P1D C11D C12D -75.2(10) . . . . ? C31D P1D C11D C16D 110.3(9) . . . . ? C41D P1D C11D C12D 43.9(10) . . . . ? C41D P1D C11D C16D -130.6(9) . . . . ? P1D C11D C12D C13D -175.7(9) . . . . ? C16D C11D C12D C13D -1.1(16) . . . . ? C11D C12D C13D C14D 2.9(18) . . . . ? C12D C13D C14D C15D -3.3(19) . . . . ? C13D C14D C15D C16D 1.7(18) . . . . ? P1D C11D C16D C15D 173.9(9) . . . . ? C12D C11D C16D C15D -0.5(16) . . . . ? C14D C15D C16D C11D 0.2(17) . . . . ? C11D P1D C21D C22D -107.7(9) . . . . ? C11D P1D C21D C26D 70.6(10) . . . . ? C31D P1D C21D C22D 129.9(9) . . . . ? C31D P1D C21D C26D -51.8(10) . . . . ? C41D P1D C21D C22D 10.1(10) . . . . ? C41D P1D C21D C26D -171.5(9) . . . . ? P1D C21D C22D C23D 177.2(8) . . . . ? C26D C21D C22D C23D -1.2(16) . . . . ? C21D C22D C23D C24D 0.1(16) . . . . ? C22D C23D C24D C25D 1.2(18) . . . . ? C23D C24D C25D C26D -1.4(19) . . . . ? P1D C21D C26D C25D -177.3(10) . . . . ? C22D C21D C26D C25D 1.1(17) . . . . ? C24D C25D C26D C21D 0.2(19) . . . . ? C11D P1D C31D C32D -165.7(8) . . . . ? C11D P1D C31D C36D 20.3(11) . . . . ? C21D P1D C31D C32D -44.4(10) . . . . ? C21D P1D C31D C36D 141.6(9) . . . . ? C41D P1D C31D C32D 76.4(10) . . . . ? C41D P1D C31D C36D -97.6(9) . . . . ? P1D C31D C32D C33D -173.1(8) . . . . ? C36D C31D C32D C33D 1.1(16) . . . . ? C31D C32D C33D C34D -0.4(17) . . . . ? C32D C33D C34D C35D -0.7(17) . . . . ? C33D C34D C35D C36D 1.0(17) . . . . ? P1D C31D C36D C35D 173.3(8) . . . . ? C32D C31D C36D C35D -0.7(16) . . . . ? C34D C35D C36D C31D -0.4(17) . . . . ? C11D P1D C41D C42D -133.5(9) . . . . ? C11D P1D C41D C46D 42.4(10) . . . . ? C21D P1D C41D C42D 107.1(9) . . . . ? C21D P1D C41D C46D -77.0(10) . . . . ? C31D P1D C41D C42D -12.7(10) . . . . ? C31D P1D C41D C46D 163.2(9) . . . . ? P1D C41D C42D C43D 177.2(9) . . . . ? C46D C41D C42D C43D 1.3(17) . . . . ? C41D C42D C43D C44D -0.8(19) . . . . ? C42D C43D C44D C45D 0(2) . . . . ? C43D C44D C45D C46D 0(2) . . . . ? P1D C41D C46D C45D -177.0(10) . . . . ? C42D C41D C46D C45D -1.1(17) . . . . ? C44D C45D C46D C41D 0.3(19) . . . . ? O1 C11 C12 C13 177.1(9) . . . . ? O1 C11 C12 C1 -4.0(15) . . . . ? C16 C11 C12 C13 -3.8(15) . . . . ? C16 C11 C12 C1 175.1(9) . . . . ? C11 C12 C13 C14 1.0(16) . . . . ? C1 C12 C13 C14 -178.0(9) . . . . ? O11 S1 C14 C13 3.0(10) . . . . ? O11 S1 C14 C15 -174.5(8) . . . . ? O12 S1 C14 C13 122.8(9) . . . . ? O12 S1 C14 C15 -54.7(9) . . . . ? O13 S1 C14 C13 -117.5(9) . . . . ? O13 S1 C14 C15 65.0(9) . . . . ? C12 C13 C14 S1 -177.4(8) . . . . ? C12 C13 C14 C15 0.1(15) . . . . ? S1 C14 C15 C16 179.0(8) . . . . ? C13 C14 C15 C16 1.5(15) . . . . ? O1 C11 C16 C15 -175.5(9) . . . . ? O1 C11 C16 C6 2.6(14) . . . . ? C12 C11 C16 C15 5.3(15) . . . . ? C12 C11 C16 C6 -176.6(10) . . . . ? C14 C15 C16 C11 -4.1(15) . . . . ? C14 C15 C16 C6 177.8(9) . . . . ? C11 C12 C1 C26 -103.9(11) . . . . ? C13 C12 C1 C26 75.0(12) . . . . ? O2 C21 C22 C23 -179.0(8) . . . . ? O2 C21 C22 C2 -4.7(13) . . . . ? C26 C21 C22 C23 -2.1(13) . . . . ? C26 C21 C22 C2 172.3(8) . . . . ? C21 C22 C23 C24 0.2(13) . . . . ? C2 C22 C23 C24 -174.4(8) . . . . ? O21 S2 C24 C23 -151.9(8) . . . . ? O21 S2 C24 C25 22.7(10) . . . . ? O22 S2 C24 C23 -27.7(10) . . . . ? O22 S2 C24 C25 146.9(9) . . . . ? O23 S2 C24 C23 90.8(9) . . . . ? O23 S2 C24 C25 -94.6(9) . . . . ? C22 C23 C24 S2 176.5(7) . . . . ? C22 C23 C24 C25 1.9(14) . . . . ? S2 C24 C25 C26 -176.7(7) . . . . ? C23 C24 C25 C26 -2.2(14) . . . . ? C12 C1 C26 C21 72.9(11) . . . . ? C12 C1 C26 C25 -98.7(11) . . . . ? O2 C21 C26 C1 7.0(12) . . . . ? O2 C21 C26 C25 178.9(8) . . . . ? C22 C21 C26 C1 -170.0(8) . . . . ? C22 C21 C26 C25 1.8(13) . . . . ? C24 C25 C26 C1 172.0(9) . . . . ? C24 C25 C26 C21 0.3(13) . . . . ? C21 C22 C2 C36 90.5(11) . . . . ? C23 C22 C2 C36 -95.1(11) . . . . ? O3 C31 C32 C33 -178.4(9) . . . . ? O3 C31 C32 C3 -1.7(14) . . . . ? C36 C31 C32 C33 1.2(15) . . . . ? C36 C31 C32 C3 177.8(9) . . . . ? C31 C32 C33 C34 -1.0(16) . . . . ? C3 C32 C33 C34 -177.7(9) . . . . ? O31 S3 C34 C33 -43.5(11) . . . . ? O31 S3 C34 C35 140.2(9) . . . . ? O32 S3 C34 C33 76.3(10) . . . . ? O32 S3 C34 C35 -100.1(10) . . . . ? O33 S3 C34 C33 -163.9(9) . . . . ? O33 S3 C34 C35 19.7(11) . . . . ? C32 C33 C34 S3 -175.6(8) . . . . ? C32 C33 C34 C35 0.8(16) . . . . ? S3 C34 C35 C36 175.8(8) . . . . ? C33 C34 C35 C36 -0.6(15) . . . . ? C22 C2 C36 C31 -86.7(12) . . . . ? C22 C2 C36 C35 99.2(11) . . . . ? O3 C31 C36 C2 4.4(14) . . . . ? O3 C31 C36 C35 178.5(9) . . . . ? C32 C31 C36 C2 -175.1(9) . . . . ? C32 C31 C36 C35 -1.1(15) . . . . ? C34 C35 C36 C2 174.9(9) . . . . ? C34 C35 C36 C31 0.8(15) . . . . ? C31 C32 C3 C46 -85.0(12) . . . . ? C33 C32 C3 C46 91.6(11) . . . . ? O4 C41 C42 C43 -179.1(9) . . . . ? O4 C41 C42 C4 -1.0(14) . . . . ? C46 C41 C42 C43 -0.7(15) . . . . ? C46 C41 C42 C4 177.4(9) . . . . ? C41 C42 C43 C44 0.3(15) . . . . ? C4 C42 C43 C44 -177.9(9) . . . . ? O41 S4 C44 C43 -27.8(10) . . . . ? O41 S4 C44 C45 151.5(9) . . . . ? O42 S4 C44 C43 92.7(9) . . . . ? O42 S4 C44 C45 -88.0(9) . . . . ? O43 S4 C44 C43 -147.7(8) . . . . ? O43 S4 C44 C45 31.6(10) . . . . ? C42 C43 C44 S4 -179.3(8) . . . . ? C42 C43 C44 C45 1.4(15) . . . . ? S4 C44 C45 C46 178.1(8) . . . . ? C43 C44 C45 C46 -2.7(15) . . . . ? C32 C3 C46 C41 84.5(12) . . . . ? C32 C3 C46 C45 -90.7(11) . . . . ? O4 C41 C46 C3 2.7(15) . . . . ? O4 C41 C46 C45 177.8(9) . . . . ? C42 C41 C46 C3 -175.6(9) . . . . ? C42 C41 C46 C45 -0.5(15) . . . . ? C44 C45 C46 C3 177.3(9) . . . . ? C44 C45 C46 C41 2.2(16) . . . . ? C41 C42 C4 C56 -86.0(12) . . . . ? C43 C42 C4 C56 92.1(11) . . . . ? O5 C51 C52 C53 -176.2(9) . . . . ? O5 C51 C52 C5 1.4(14) . . . . ? C56 C51 C52 C53 1.5(15) . . . . ? C56 C51 C52 C5 179.1(9) . . . . ? C51 C52 C53 C54 0.4(16) . . . . ? C5 C52 C53 C54 -177.1(10) . . . . ? O51 S5 C54 C53 33.7(10) . . . . ? O51 S5 C54 C55 -151.7(9) . . . . ? O52 S5 C54 C53 155.7(9) . . . . ? O52 S5 C54 C55 -29.7(10) . . . . ? O53 S5 C54 C53 -85.3(10) . . . . ? O53 S5 C54 C55 89.4(10) . . . . ? C52 C53 C54 S5 172.4(8) . . . . ? C52 C53 C54 C55 -2.2(16) . . . . ? S5 C54 C55 C56 -172.7(8) . . . . ? C53 C54 C55 C56 2.0(16) . . . . ? C42 C4 C56 C51 93.6(11) . . . . ? C42 C4 C56 C55 -86.9(12) . . . . ? O5 C51 C56 C4 -4.5(15) . . . . ? O5 C51 C56 C55 175.9(9) . . . . ? C52 C51 C56 C4 177.9(9) . . . . ? C52 C51 C56 C55 -1.7(15) . . . . ? C54 C55 C56 C4 -179.6(9) . . . . ? C54 C55 C56 C51 -0.1(15) . . . . ? C51 C52 C5 C66 69.9(13) . . . . ? C53 C52 C5 C66 -112.6(11) . . . . ? O6 C61 C62 C63 177.0(9) . . . . ? O6 C61 C62 C6 -1.9(14) . . . . ? C66 C61 C62 C63 -2.9(15) . . . . ? C66 C61 C62 C6 178.2(9) . . . . ? C61 C62 C63 C64 -0.8(15) . . . . ? C6 C62 C63 C64 178.0(9) . . . . ? O61 S6 C64 C63 161.8(9) . . . . ? O61 S6 C64 C65 -17.6(10) . . . . ? O62 S6 C64 C63 -81.6(10) . . . . ? O62 S6 C64 C65 99.1(10) . . . . ? O63 S6 C64 C63 37.7(11) . . . . ? O63 S6 C64 C65 -141.6(10) . . . . ? C62 C63 C64 S6 -176.1(8) . . . . ? C62 C63 C64 C65 3.3(15) . . . . ? S6 C64 C65 C66 177.3(7) . . . . ? C63 C64 C65 C66 -2.0(15) . . . . ? C52 C5 C66 C61 -105.7(11) . . . . ? C52 C5 C66 C65 80.8(11) . . . . ? O6 C61 C66 C5 10.6(15) . . . . ? O6 C61 C66 C65 -175.8(9) . . . . ? C62 C61 C66 C5 -169.5(9) . . . . ? C62 C61 C66 C65 4.1(15) . . . . ? C64 C65 C66 C5 172.2(9) . . . . ? C64 C65 C66 C61 -1.5(14) . . . . ? C11 C16 C6 C62 107.1(11) . . . . ? C15 C16 C6 C62 -74.9(12) . . . . ? C61 C62 C6 C16 -64.5(12) . . . . ? C63 C62 C6 C16 116.7(10) . . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O1 H1 O2 0.84 2.02 2.789(10) 152.6 . O2 H2 O3 0.84 1.75 2.575(10) 168.2 . O3 H3 O4 0.84 1.64 2.470(10) 168.4 . O4 H4 O3 0.84 1.64 2.470(10) 169.9 . O5 H5 O4 0.84 1.85 2.587(9) 146.0 . O6 H6 O5 0.84 1.89 2.707(10) 162.8 . O1W H1WA O16W 0.85 1.95 2.781(12) 165.3 . O1W H1WB O27W 0.85 2.00 2.837(13) 166.1 . O2W H2WA O41 0.85 1.93 2.778(9) 175.5 2_665 O2W H2WB O14W 0.85 1.92 2.769(12) 175.3 1_565 O3W H3WA O11W 0.85 1.89 2.743(13) 176.2 1_565 O3W H3WB O14W 0.85 1.91 2.756(12) 176.7 2_765 O4W H4WA O13W 0.85 1.89 2.736(12) 173.3 2_765 O4W H4WB O22W 0.85 1.90 2.749(12) 174.1 . O5W H5WA O33W 0.85 1.95 2.788(14) 170.8 2_765 O5W H5WB O41W 0.85 1.96 2.806(13) 172.0 2_765 O6W H6WA O9W 0.85 1.91 2.736(13) 163.4 2_765 O6W H6WB O13W 0.85 1.85 2.673(12) 163.8 2_765 O7W H7WA O9W 0.85 1.92 2.767(13) 172.4 2_765 O7W H7WB O43 0.85 1.92 2.769(9) 173.2 2_665 O8W H8WA O11W 0.85 1.92 2.769(12) 178.8 2_765 O8W H8WB O17W 0.85 2.02 2.874(13) 178.7 2_765 O9W H9WA O31 0.85 1.91 2.755(10) 177.7 1_655 O9W H9WB O23W 0.85 1.97 2.817(15) 178.2 . O10W H101 O17W 0.85 2.01 2.861(14) 176.4 1_565 O10W H102 O22W 0.85 1.94 2.786(15) 176.6 . O11W H111 O24W 0.85 1.92 2.763(13) 174.0 2_765 O11W H112 O31W 0.85 1.86 2.703(12) 173.6 1_545 O12W H121 O21 0.85 2.13 2.978(10) 173.9 1_655 O12W H122 O15W 0.85 1.99 2.833(13) 174.1 . O13W H131 O13 0.85 2.10 2.916(8) 160.8 2_765 O13W H132 O38W 0.85 1.90 2.717(13) 162.2 . O14W H141 O10W 0.85 1.97 2.796(13) 165.4 2_765 O14W H142 O24W 0.85 1.90 2.731(12) 164.0 2_765 O15W H151 O41 0.85 1.99 2.837(9) 173.3 1_665 O15W H152 O27W 0.85 1.90 2.749(14) 173.5 2_775 O16W H161 O13 0.85 2.07 2.913(9) 172.7 . O16W H162 O53 0.85 1.93 2.772(9) 171.9 2_665 O17W H171 O43 0.85 2.08 2.921(9) 173.2 1_655 O17W H172 O19W 0.85 1.90 2.748(13) 173.6 . O18W H181 O28W 0.85 1.96 2.795(15) 168.6 1_545 O18W H182 O29W 0.85 1.94 2.779(16) 168.8 . O19W H191 O63 0.85 2.10 2.944(13) 172.9 . O19W H192 O18W 0.85 1.98 2.822(15) 173.8 . O20W H201 O35W 0.85 1.89 2.740(15) 175.3 . O20W H202 O43W 0.85 1.96 2.808(14) 175.6 . O21W H211 O11 0.85 2.03 2.872(9) 169.2 . O21W H212 O30W 0.85 2.00 2.841(15) 168.9 . O22W H221 O21W 0.85 1.97 2.819(13) 177.6 . O22W H222 O31W 0.85 1.93 2.779(15) 177.8 . O23W H231 O33 0.85 1.99 2.839(10) 175.1 2_665 O23W H232 O62 0.85 1.91 2.761(9) 174.0 . O24W H241 O15W 0.85 1.99 2.839(14) 174.5 . O24W H242 O42W 0.85 1.97 2.814(15) 173.4 . O25W H251 O52 0.85 1.98 2.810(10) 167.1 1_565 O25W H252 O26W 0.85 1.97 2.806(15) 168.6 . O26W H261 O21 0.85 2.05 2.900(10) 178.4 . O26W H262 O51 0.85 1.98 2.833(9) 178.0 2_665 O27W H271 O52 0.85 2.02 2.852(9) 167.9 2_665 O27W H272 O36W 0.85 1.92 2.758(15) 168.6 . O28W H281 O20W 0.85 2.00 2.847(14) 177.8 . O28W H282 O21W 0.85 2.01 2.863(14) 178.4 . O29W H291 O61 0.85 1.94 2.792(10) 177.8 . O29W H292 O40W 0.85 2.03 2.879(15) 178.3 . O30W H301 O12 0.85 2.03 2.873(10) 170.6 . O30W H302 O37W 0.85 2.01 2.847(15) 169.8 . O31W H311 O18W 0.85 1.90 2.742(14) 172.8 1_565 O31W H312 O36W 0.85 1.92 2.767(16) 173.0 . O32W H321 O26W 0.85 2.04 2.884(14) 174.4 . O32W H322 O28W 0.85 1.94 2.781(15) 173.4 . O33W H331 O61 0.85 2.09 2.925(11) 166.2 . O33W H332 O23W 0.85 1.98 2.816(17) 165.8 . O34W H341 O43 0.85 2.15 2.980(11) 165.8 1_655 O34W H342 O39W 0.85 2.00 2.834(16) 165.4 . O35W H351 O12W 0.85 1.89 2.738(13) 178.9 1_455 O35W H352 O25W 0.85 2.09 2.943(16) 178.6 . O36W H361 O25W 0.85 2.06 2.910(15) 172.9 . O36W H362 O40W 0.85 2.01 2.861(16) 173.9 1_565 O37W H371 O10W 0.85 2.02 2.873(17) 175.5 . O37W H372 O41W 0.85 1.99 2.842(15) 176.0 2_765 O38W H381 O32 0.85 1.90 2.736(10) 165.8 2_665 O38W H382 O41W 0.85 1.96 2.790(14) 165.8 . O39W H391 O31 0.85 2.13 2.978(11) 172.7 1_655 O39W H392 O63 0.85 2.11 2.958(12) 173.3 . O40W H401 O22 0.85 2.03 2.858(10) 165.3 2_665 O40W H402 O51 0.85 1.97 2.798(9) 164.9 . O41W H411 O42W 0.85 1.92 2.768(14) 172.9 2_765 O42W H421 O23 0.85 1.99 2.839(12) 173.7 1_655 O42W H422 O44W 0.85 1.73 2.58(3) 175.5 . O43W H431 O11 0.85 2.13 2.948(9) 162.1 . O43W H432 O21 0.85 2.11 2.929(10) 161.8 . O44W H441 O33 0.85 2.17 3.02(2) 176.7 1_655 O44W H442 O33W 0.85 1.74 2.59(3) 177.1 2_765 _diffrn_measured_fraction_theta_max 0.909 _diffrn_reflns_theta_full 27.76 _diffrn_measured_fraction_theta_full 0.909 _refine_diff_density_max 2.024 _refine_diff_density_min -2.859 _refine_diff_density_rms 0.197