data_sa102 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C20 H30 O3' _chemical_formula_sum 'C20 H30 O3' _chemical_formula_weight 318.44 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' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M C2/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 23.345(5) _cell_length_b 10.440(2) _cell_length_c 17.519(4) _cell_angle_alpha 90.00 _cell_angle_beta 123.19(3) _cell_angle_gamma 90.00 _cell_volume 3572.9(15) _cell_formula_units_Z 8 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 406 _cell_measurement_theta_min 2.17 _cell_measurement_theta_max 27.48 _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.32 _exptl_crystal_size_mid 0.26 _exptl_crystal_size_min 0.22 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.184 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1392 _exptl_absorpt_coefficient_mu 0.078 _exptl_absorpt_correction_type 'Multi-scan' _exptl_absorpt_correction_T_min 0.9756 _exptl_absorpt_correction_T_max 0.9831 _exptl_absorpt_process_details 'CrystalClear (Rigaku Inc., 2008)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Saturn724+ CCD' _diffrn_measurement_method '\w scans at fixed \c = 45\%' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 11814 _diffrn_reflns_av_R_equivalents 0.0340 _diffrn_reflns_av_sigmaI/netI 0.0275 _diffrn_reflns_limit_h_min -27 _diffrn_reflns_limit_h_max 27 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 2.78 _diffrn_reflns_theta_max 25.00 _reflns_number_total 3144 _reflns_number_gt 2928 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrystalClear (Rigaku Inc., 2008)' _computing_cell_refinement 'CrystalClear (Rigaku Inc., 2008)' _computing_data_reduction 'CrystalClear (Rigaku Inc., 2008)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'XP in Siemens SHELXTL (Sheldrick, 1994)' _computing_publication_material 'SHELX97 (Sheldrick, 1997)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0562P)^2^+4.4179P] 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 3144 _refine_ls_number_parameters 246 _refine_ls_number_restraints 72 _refine_ls_R_factor_all 0.0647 _refine_ls_R_factor_gt 0.0603 _refine_ls_wR_factor_ref 0.1459 _refine_ls_wR_factor_gt 0.1425 _refine_ls_goodness_of_fit_ref 1.100 _refine_ls_restrained_S_all 1.105 _refine_ls_shift/su_max 0.000 _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 O2 O 0.30272(7) 0.70490(15) 0.19139(10) 0.0458(4) Uani 1 1 d . . . O3 O 0.24784(7) 0.88548(13) 0.13587(9) 0.0355(3) Uani 1 1 d . . . C1 C 0.18837(10) 0.95803(19) 0.06529(13) 0.0335(5) Uani 1 1 d . A . C2 C 0.13701(10) 0.9758(2) 0.09093(13) 0.0351(5) Uani 1 1 d . . . H2A H 0.1014 1.0353 0.0547 0.042 Uiso 1 1 calc R . . C3 C 0.13461(11) 0.9201(2) 0.15688(14) 0.0386(5) Uani 1 1 d . A . H3A H 0.1670 0.8543 0.1904 0.046 Uiso 1 1 calc R . . C4 C 0.08409(13) 0.9527(2) 0.18352(17) 0.0498(6) Uani 1 1 d D . . C5 C 0.02545(15) 0.8537(3) 0.1506(2) 0.0347(9) Uani 0.714(6) 1 d PDU A 1 H5A H -0.0070 0.8862 0.1658 0.042 Uiso 0.714(6) 1 calc PR A 1 H5B H 0.0003 0.8466 0.0834 0.042 Uiso 0.714(6) 1 calc PR A 1 C6 C 0.0492(2) 0.7201(3) 0.1918(3) 0.0415(9) Uani 0.714(6) 1 d PDU A 1 H6A H 0.0887 0.7291 0.2556 0.050 Uiso 0.714(6) 1 calc PR A 1 H6B H 0.0118 0.6780 0.1932 0.050 Uiso 0.714(6) 1 calc PR A 1 C7 C 0.0696(3) 0.6353(4) 0.1419(3) 0.0391(11) Uani 0.714(6) 1 d PDU A 1 H7 H 0.0802 0.6761 0.1026 0.047 Uiso 0.714(6) 1 calc PR A 1 C5' C 0.0689(4) 0.8128(8) 0.2147(6) 0.041(2) Uani 0.286(6) 1 d PDU A 2 H5'1 H 0.1124 0.7654 0.2529 0.049 Uiso 0.286(6) 1 calc PR A 2 H5'2 H 0.0489 0.8277 0.2514 0.049 Uiso 0.286(6) 1 calc PR A 2 C6' C 0.0196(5) 0.7337(8) 0.1310(8) 0.048(3) Uani 0.286(6) 1 d PDU A 2 H6'1 H -0.0054 0.7920 0.0781 0.058 Uiso 0.286(6) 1 calc PR A 2 H6'2 H -0.0144 0.6939 0.1407 0.058 Uiso 0.286(6) 1 calc PR A 2 C7' C 0.0533(6) 0.6267(8) 0.1072(8) 0.044(3) Uani 0.286(6) 1 d PDU A 2 H7' H 0.0600 0.6451 0.0595 0.052 Uiso 0.286(6) 1 calc PR A 2 O1 O 0.12273(11) 0.96808(17) 0.28005(11) 0.0617(5) Uani 1 1 d . A . H1 H 0.1652 0.9806 0.3124 0.074 Uiso 1 1 d R . . C18 C 0.04488(12) 1.0754(3) 0.14116(17) 0.0579(7) Uani 1 1 d . A . H18A H 0.0772 1.1463 0.1580 0.087 Uiso 1 1 calc R . . H18B H 0.0152 1.0930 0.1634 0.087 Uiso 1 1 calc R . . H18C H 0.0168 1.0663 0.0746 0.087 Uiso 1 1 calc R . . C8 C 0.07437(11) 0.5088(2) 0.14698(16) 0.0442(5) Uani 1 1 d D . . C9 C 0.09774(12) 0.4222(2) 0.10043(16) 0.0447(5) Uani 1 1 d . A . H9A H 0.0608 0.3595 0.0633 0.054 Uiso 1 1 calc R . . H9B H 0.1380 0.3734 0.1481 0.054 Uiso 1 1 calc R . . C10 C 0.11684(12) 0.4861(2) 0.03900(16) 0.0454(5) Uani 1 1 d . . . H10A H 0.1259 0.4191 0.0069 0.054 Uiso 1 1 calc R A . H10B H 0.0777 0.5381 -0.0076 0.054 Uiso 1 1 calc R . . C11 C 0.17846(11) 0.5700(2) 0.09108(15) 0.0390(5) Uani 1 1 d . A . H11A H 0.2159 0.5368 0.1468 0.047 Uiso 1 1 calc R . . C12 C 0.18613(10) 0.68682(19) 0.06715(13) 0.0357(5) Uani 1 1 d . . . C13 C 0.13318(11) 0.7545(2) -0.01930(14) 0.0412(5) Uani 1 1 d . A . H13A H 0.0901 0.7624 -0.0212 0.049 Uiso 1 1 calc R . . H13B H 0.1235 0.7031 -0.0726 0.049 Uiso 1 1 calc R . . C14 C 0.15765(11) 0.8869(2) -0.02490(14) 0.0378(5) Uani 1 1 d . . . H14A H 0.1187 0.9365 -0.0740 0.045 Uiso 1 1 calc R A . H14B H 0.1925 0.8787 -0.0402 0.045 Uiso 1 1 calc R . . C15 C 0.21821(11) 1.0898(2) 0.06347(14) 0.0377(5) Uani 1 1 d D . . H15 H 0.1794 1.1424 0.0151 0.045 Uiso 1 1 calc R A 1 C16 C 0.27069(15) 1.0828(3) 0.0405(2) 0.0469(9) Uani 0.778(5) 1 d PDU A 1 H16A H 0.2519 1.0365 -0.0172 0.070 Uiso 0.778(5) 1 calc PR A 1 H16B H 0.3112 1.0377 0.0891 0.070 Uiso 0.778(5) 1 calc PR A 1 H16C H 0.2836 1.1697 0.0342 0.070 Uiso 0.778(5) 1 calc PR A 1 C16' C 0.1672(5) 1.1700(9) -0.0184(6) 0.040(3) Uani 0.222(5) 1 d PDU A 2 H16D H 0.1494 1.1198 -0.0743 0.060 Uiso 0.222(5) 1 calc PR A 2 H16E H 0.1900 1.2470 -0.0213 0.060 Uiso 0.222(5) 1 calc PR A 2 H16F H 0.1293 1.1949 -0.0126 0.060 Uiso 0.222(5) 1 calc PR A 2 C17 C 0.24853(12) 1.1622(2) 0.15336(15) 0.0483(6) Uani 1 1 d . A . H17A H 0.2665 1.2449 0.1491 0.072 Uiso 1 1 calc R . . H17B H 0.2857 1.1117 0.2029 0.072 Uiso 1 1 calc R . . H17C H 0.2129 1.1765 0.1658 0.072 Uiso 1 1 calc R . . C19 C 0.06314(14) 0.4393(3) 0.21346(19) 0.0585(7) Uani 1 1 d . A . H19A H 0.0474 0.5002 0.2408 0.088 Uiso 1 1 calc R . . H19B H 0.1062 0.4001 0.2616 0.088 Uiso 1 1 calc R . . H19C H 0.0285 0.3724 0.1812 0.088 Uiso 1 1 calc R . . C20 C 0.24931(10) 0.7567(2) 0.13461(13) 0.0358(5) Uani 1 1 d . A . 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 O2 0.0382(8) 0.0458(9) 0.0469(9) 0.0092(7) 0.0191(7) 0.0033(7) O3 0.0337(7) 0.0364(8) 0.0340(7) 0.0031(6) 0.0170(6) -0.0020(6) C1 0.0339(10) 0.0370(11) 0.0312(10) 0.0045(8) 0.0189(9) 0.0018(8) C2 0.0326(10) 0.0407(11) 0.0326(10) -0.0027(8) 0.0182(9) -0.0033(8) C3 0.0461(12) 0.0378(11) 0.0397(11) -0.0081(9) 0.0286(10) -0.0104(9) C4 0.0684(16) 0.0484(14) 0.0576(14) -0.0214(11) 0.0506(13) -0.0237(12) C5 0.0333(16) 0.0377(17) 0.0403(18) -0.0038(13) 0.0246(15) -0.0013(12) C6 0.052(2) 0.0355(19) 0.051(2) 0.0008(16) 0.0375(19) -0.0022(15) C7 0.041(2) 0.0333(19) 0.048(3) -0.0135(17) 0.028(2) -0.0151(15) C5' 0.044(4) 0.047(5) 0.049(5) -0.007(4) 0.035(4) -0.002(4) C6' 0.042(5) 0.048(5) 0.064(6) -0.009(4) 0.036(4) -0.006(4) C7' 0.028(5) 0.049(5) 0.058(7) -0.039(5) 0.027(5) -0.011(4) O1 0.1000(14) 0.0555(11) 0.0466(10) 0.0037(8) 0.0511(10) 0.0119(10) C18 0.0421(13) 0.085(2) 0.0504(14) -0.0166(13) 0.0278(12) 0.0002(13) C8 0.0381(11) 0.0407(13) 0.0595(14) -0.0089(10) 0.0305(11) -0.0079(9) C9 0.0465(13) 0.0344(11) 0.0581(14) -0.0048(10) 0.0319(12) -0.0052(9) C10 0.0501(13) 0.0388(12) 0.0526(13) -0.0091(10) 0.0315(12) -0.0067(10) C11 0.0408(11) 0.0389(12) 0.0433(12) -0.0030(9) 0.0268(10) 0.0001(9) C12 0.0375(11) 0.0389(12) 0.0364(11) -0.0028(9) 0.0239(9) -0.0008(9) C13 0.0439(12) 0.0449(13) 0.0337(11) -0.0037(9) 0.0205(10) -0.0040(10) C14 0.0395(11) 0.0435(12) 0.0336(11) 0.0023(9) 0.0221(9) 0.0007(9) C15 0.0399(11) 0.0383(12) 0.0388(11) 0.0071(9) 0.0241(10) 0.0011(9) C16 0.0540(18) 0.0452(17) 0.0554(18) 0.0033(13) 0.0390(16) -0.0012(13) C16' 0.041(5) 0.037(5) 0.038(5) 0.007(4) 0.019(4) 0.000(4) C17 0.0527(14) 0.0456(13) 0.0454(13) -0.0012(10) 0.0261(11) -0.0107(10) C19 0.0608(16) 0.0570(16) 0.0743(18) -0.0035(13) 0.0476(15) -0.0063(12) C20 0.0396(11) 0.0393(12) 0.0355(11) 0.0039(9) 0.0250(10) 0.0007(9) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag O2 C20 1.216(2) . ? O3 C20 1.345(3) . ? O3 C1 1.466(2) . ? C1 C2 1.505(3) . ? C1 C14 1.524(3) . ? C1 C15 1.550(3) . ? C2 C3 1.322(3) . ? C2 H2A 0.9500 . ? C3 C4 1.526(3) . ? C3 H3A 0.9500 . ? C4 O1 1.424(3) . ? C4 C18 1.512(4) . ? C4 C5 1.553(3) . ? C4 C5' 1.664(8) . ? C5 C6 1.527(5) . ? C5 H5A 0.9900 . ? C5 H5B 0.9900 . ? C6 C7 1.494(5) . ? C6 H6A 0.9900 . ? C6 H6B 0.9900 . ? C7 C8 1.324(5) . ? C7 H7 0.9500 . ? C5' C6' 1.518(11) . ? C5' H5'1 0.9900 . ? C5' H5'2 0.9900 . ? C6' C7' 1.548(11) . ? C6' H6'1 0.9900 . ? C6' H6'2 0.9900 . ? C7' C8 1.367(8) . ? C7' H7' 0.9500 . ? O1 H1 0.8401 . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C8 C9 1.506(3) . ? C8 C19 1.512(3) . ? C9 C10 1.526(3) . ? C9 H9A 0.9900 . ? C9 H9B 0.9900 . ? C10 C11 1.494(3) . ? C10 H10A 0.9900 . ? C10 H10B 0.9900 . ? C11 C12 1.333(3) . ? C11 H11A 0.9500 . ? C12 C20 1.482(3) . ? C12 C13 1.507(3) . ? C13 C14 1.519(3) . ? C13 H13A 0.9900 . ? C13 H13B 0.9900 . ? C14 H14A 0.9900 . ? C14 H14B 0.9900 . ? C15 C16 1.487(3) . ? C15 C16' 1.519(8) . ? C15 C17 1.527(3) . ? C15 H15 1.0000 . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C16' H16D 0.9800 . ? C16' H16E 0.9800 . ? C16' H16F 0.9800 . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C19 H19A 0.9800 . ? C19 H19B 0.9800 . ? C19 H19C 0.9800 . ? 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 C20 O3 C1 121.55(15) . . ? O3 C1 C2 110.69(15) . . ? O3 C1 C14 108.26(16) . . ? C2 C1 C14 111.73(16) . . ? O3 C1 C15 104.30(15) . . ? C2 C1 C15 109.71(17) . . ? C14 C1 C15 111.90(16) . . ? C3 C2 C1 128.9(2) . . ? C3 C2 H2A 115.5 . . ? C1 C2 H2A 115.5 . . ? C2 C3 C4 125.4(2) . . ? C2 C3 H3A 117.3 . . ? C4 C3 H3A 117.3 . . ? O1 C4 C18 107.86(18) . . ? O1 C4 C3 107.2(2) . . ? C18 C4 C3 113.62(19) . . ? O1 C4 C5 111.9(2) . . ? C18 C4 C5 102.0(2) . . ? C3 C4 C5 114.21(19) . . ? O1 C4 C5' 79.6(3) . . ? C18 C4 C5' 136.4(3) . . ? C3 C4 C5' 104.1(3) . . ? C5 C4 C5' 40.0(3) . . ? C6 C5 C4 114.5(3) . . ? C6 C5 H5A 108.6 . . ? C4 C5 H5A 108.6 . . ? C6 C5 H5B 108.6 . . ? C4 C5 H5B 108.6 . . ? H5A C5 H5B 107.6 . . ? C7 C6 C5 114.5(3) . . ? C7 C6 H6A 108.6 . . ? C5 C6 H6A 108.6 . . ? C7 C6 H6B 108.6 . . ? C5 C6 H6B 108.6 . . ? H6A C6 H6B 107.6 . . ? C8 C7 C6 126.4(4) . . ? C8 C7 H7 116.8 . . ? C6 C7 H7 116.8 . . ? C6' C5' C4 110.2(6) . . ? C6' C5' H5'1 109.6 . . ? C4 C5' H5'1 109.6 . . ? C6' C5' H5'2 109.6 . . ? C4 C5' H5'2 109.6 . . ? H5'1 C5' H5'2 108.1 . . ? C5' C6' C7' 115.2(7) . . ? C5' C6' H6'1 108.5 . . ? C7' C6' H6'1 108.5 . . ? C5' C6' H6'2 108.5 . . ? C7' C6' H6'2 108.5 . . ? H6'1 C6' H6'2 107.5 . . ? C8 C7' C6' 127.3(9) . . ? C8 C7' H7' 116.3 . . ? C6' C7' H7' 116.3 . . ? C4 O1 H1 124.3 . . ? C4 C18 H18A 109.5 . . ? C4 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C4 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C7 C8 C7' 22.2(4) . . ? C7 C8 C9 127.2(3) . . ? C7' C8 C9 113.6(5) . . ? C7 C8 C19 119.1(3) . . ? C7' C8 C19 131.3(5) . . ? C9 C8 C19 113.3(2) . . ? C8 C9 C10 116.84(19) . . ? C8 C9 H9A 108.1 . . ? C10 C9 H9A 108.1 . . ? C8 C9 H9B 108.1 . . ? C10 C9 H9B 108.1 . . ? H9A C9 H9B 107.3 . . ? C11 C10 C9 112.41(19) . . ? C11 C10 H10A 109.1 . . ? C9 C10 H10A 109.1 . . ? C11 C10 H10B 109.1 . . ? C9 C10 H10B 109.1 . . ? H10A C10 H10B 107.9 . . ? C12 C11 C10 126.5(2) . . ? C12 C11 H11A 116.8 . . ? C10 C11 H11A 116.8 . . ? C11 C12 C20 116.50(19) . . ? C11 C12 C13 124.57(19) . . ? C20 C12 C13 118.76(18) . . ? C12 C13 C14 111.15(17) . . ? C12 C13 H13A 109.4 . . ? C14 C13 H13A 109.4 . . ? C12 C13 H13B 109.4 . . ? C14 C13 H13B 109.4 . . ? H13A C13 H13B 108.0 . . ? C13 C14 C1 110.90(16) . . ? C13 C14 H14A 109.5 . . ? C1 C14 H14A 109.5 . . ? C13 C14 H14B 109.5 . . ? C1 C14 H14B 109.5 . . ? H14A C14 H14B 108.0 . . ? C16 C15 C16' 96.1(4) . . ? C16 C15 C17 108.6(2) . . ? C16' C15 C17 112.5(4) . . ? C16 C15 C1 114.1(2) . . ? C16' C15 C1 112.3(4) . . ? C17 C15 C1 112.22(17) . . ? C16 C15 H15 107.2 . . ? C16' C15 H15 11.1 . . ? C17 C15 H15 107.2 . . ? C1 C15 H15 107.2 . . ? C15 C16 H16A 109.5 . . ? C15 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C15 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C15 C16' H16D 109.5 . . ? C15 C16' H16E 109.5 . . ? H16D C16' H16E 109.5 . . ? C15 C16' H16F 109.5 . . ? H16D C16' H16F 109.5 . . ? H16E C16' H16F 109.5 . . ? C15 C17 H17A 109.5 . . ? C15 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? C15 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C8 C19 H19A 109.5 . . ? C8 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? C8 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? O2 C20 O3 117.09(19) . . ? O2 C20 C12 124.1(2) . . ? O3 C20 C12 118.82(18) . . ? 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 C20 O3 C1 C2 88.2(2) . . . . ? C20 O3 C1 C14 -34.6(2) . . . . ? C20 O3 C1 C15 -153.87(16) . . . . ? O3 C1 C2 C3 -11.5(3) . . . . ? C14 C1 C2 C3 109.2(2) . . . . ? C15 C1 C2 C3 -126.1(2) . . . . ? C1 C2 C3 C4 174.2(2) . . . . ? C2 C3 C4 O1 -131.3(2) . . . . ? C2 C3 C4 C18 -12.3(3) . . . . ? C2 C3 C4 C5 104.2(3) . . . . ? C2 C3 C4 C5' 145.3(4) . . . . ? O1 C4 C5 C6 -58.5(3) . . . . ? C18 C4 C5 C6 -173.5(2) . . . . ? C3 C4 C5 C6 63.5(3) . . . . ? C5' C4 C5 C6 -19.7(4) . . . . ? C4 C5 C6 C7 -86.0(4) . . . . ? C5 C6 C7 C8 -160.8(4) . . . . ? O1 C4 C5' C6' 177.3(6) . . . . ? C18 C4 C5' C6' 72.2(7) . . . . ? C3 C4 C5' C6' -77.4(6) . . . . ? C5 C4 C5' C6' 33.5(4) . . . . ? C4 C5' C6' C7' 101.3(9) . . . . ? C5' C6' C7' C8 79.5(13) . . . . ? C6 C7 C8 C7' 125(2) . . . . ? C6 C7 C8 C9 -177.1(3) . . . . ? C6 C7 C8 C19 -4.4(6) . . . . ? C6' C7' C8 C7 -54.0(15) . . . . ? C6' C7' C8 C9 173.5(8) . . . . ? C6' C7' C8 C19 10.1(14) . . . . ? C7 C8 C9 C10 -1.3(4) . . . . ? C7' C8 C9 C10 19.2(6) . . . . ? C19 C8 C9 C10 -174.4(2) . . . . ? C8 C9 C10 C11 65.5(3) . . . . ? C9 C10 C11 C12 -136.2(2) . . . . ? C10 C11 C12 C20 174.02(19) . . . . ? C10 C11 C12 C13 -1.2(3) . . . . ? C11 C12 C13 C14 179.10(19) . . . . ? C20 C12 C13 C14 4.0(3) . . . . ? C12 C13 C14 C1 -46.1(2) . . . . ? O3 C1 C14 C13 61.7(2) . . . . ? C2 C1 C14 C13 -60.4(2) . . . . ? C15 C1 C14 C13 176.12(17) . . . . ? O3 C1 C15 C16 60.3(2) . . . . ? C2 C1 C15 C16 178.92(19) . . . . ? C14 C1 C15 C16 -56.5(3) . . . . ? O3 C1 C15 C16' 168.4(4) . . . . ? C2 C1 C15 C16' -73.0(5) . . . . ? C14 C1 C15 C16' 51.6(5) . . . . ? O3 C1 C15 C17 -63.7(2) . . . . ? C2 C1 C15 C17 54.9(2) . . . . ? C14 C1 C15 C17 179.50(18) . . . . ? C1 O3 C20 O2 174.11(16) . . . . ? C1 O3 C20 C12 -7.8(3) . . . . ? C11 C12 C20 O2 27.1(3) . . . . ? C13 C12 C20 O2 -157.45(19) . . . . ? C11 C12 C20 O3 -150.87(18) . . . . ? C13 C12 C20 O3 24.6(3) . . . . ? 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 2.47 2.905(3) 113.1 4 _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 0.318 _refine_diff_density_min -0.312 _refine_diff_density_rms 0.041