data_HANT _audit_creation_method SHELXL-97 _chemical_name_systematic ; 9-(4-methoxyphenyl)-9H-xanthen-9-ol anthracene clathrate ; _chemical_melting_point 'not measured' _chemical_formula_moiety 'C20 H16 O3, C7 H5' _chemical_formula_sum 'C27 H21 O3' _chemical_formula_weight 393.44 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 triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 8.3447(2) _cell_length_b 9.2247(3) _cell_length_c 13.3533(4) _cell_angle_alpha 91.857(2) _cell_angle_beta 92.303(2) _cell_angle_gamma 108.1330(10) _cell_volume 974.97(5) _cell_formula_units_Z 2 _cell_measurement_temperature 113(2) _exptl_crystal_description needle _exptl_crystal_colour colourless _exptl_crystal_size_max 0.32 _exptl_crystal_size_mid 0.26 _exptl_crystal_size_min 0.25 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.340 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 414 _exptl_absorpt_coefficient_mu 0.086 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min 0.9729 _exptl_absorpt_correction_T_max 0.9787 _exptl_absorpt_process_details none _exptl_special_details ; Half sphere of data collected using COLLECT strategy (Nonius, 2000). Crystal to detector distance = 35mm; combination of \f and \w scans of 1.2\%, 50s per \%, 2 iterations. ; _diffrn_ambient_temperature 113(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Nonius Kappa CCD diffractometer' _diffrn_measurement_method '1.2\% \f scans and \w scans' _diffrn_reflns_number 4446 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.0546 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 2.33 _diffrn_reflns_theta_max 27.54 _reflns_number_total 4446 _reflns_number_gt 2974 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'COLLECT program (Nonius, 2000)' _computing_cell_refinement 'DENZO-SMN (Otwinowski & Minor, 1997)' _computing_data_reduction 'DENZO-SMN (Otwinowski & Minor, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'X-Seed (Barbour, 2001)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0571P)^2^+0.0686P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.018(3) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 4446 _refine_ls_number_parameters 277 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0821 _refine_ls_R_factor_gt 0.0451 _refine_ls_wR_factor_ref 0.1154 _refine_ls_wR_factor_gt 0.1018 _refine_ls_goodness_of_fit_ref 1.023 _refine_ls_restrained_S_all 1.023 _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 O1 O 0.77679(12) 0.27034(11) 0.03239(7) 0.0239(3) Uani 1 1 d D . . O2 O 0.40596(12) -0.02295(11) 0.10318(8) 0.0270(3) Uani 1 1 d . . . O3 O 1.08538(13) 0.75305(12) 0.38613(8) 0.0315(3) Uani 1 1 d . . . C1 C 0.38389(18) 0.11898(16) 0.09213(10) 0.0232(3) Uani 1 1 d . . . C2 C 0.22031(18) 0.11538(18) 0.06463(11) 0.0273(4) Uani 1 1 d . . . H2 H 0.1334 0.0206 0.0528 0.033 Uiso 1 1 calc R . . C3 C 0.18584(19) 0.25109(18) 0.05476(11) 0.0293(4) Uani 1 1 d . . . H3 H 0.0748 0.2504 0.0353 0.035 Uiso 1 1 calc R . . C4 C 0.31365(19) 0.38906(18) 0.07335(11) 0.0279(4) Uani 1 1 d . . . H4 H 0.2896 0.4826 0.0676 0.033 Uiso 1 1 calc R . . C5 C 0.47570(19) 0.39016(17) 0.10025(11) 0.0250(3) Uani 1 1 d . . . H5 H 0.5619 0.4851 0.1131 0.030 Uiso 1 1 calc R . . C6 C 0.51553(17) 0.25456(16) 0.10903(10) 0.0215(3) Uani 1 1 d . . . C7 C 0.69643(17) 0.25324(16) 0.12766(10) 0.0213(3) Uani 1 1 d . . . C8 C 0.69391(17) 0.10063(16) 0.16907(10) 0.0223(3) Uani 1 1 d . . . C9 C 0.83433(19) 0.08084(17) 0.22024(11) 0.0276(4) Uani 1 1 d . . . H9 H 0.9319 0.1667 0.2342 0.033 Uiso 1 1 calc R . . C10 C 0.8348(2) -0.06075(18) 0.25105(12) 0.0325(4) Uani 1 1 d . . . H10 H 0.9323 -0.0714 0.2852 0.039 Uiso 1 1 calc R . . C11 C 0.6923(2) -0.18764(18) 0.23195(12) 0.0319(4) Uani 1 1 d . . . H11 H 0.6924 -0.2851 0.2528 0.038 Uiso 1 1 calc R . . C12 C 0.55154(19) -0.17107(17) 0.18266(11) 0.0283(4) Uani 1 1 d . . . H12 H 0.4537 -0.2570 0.1695 0.034 Uiso 1 1 calc R . . C13 C 0.55344(17) -0.02832(17) 0.15240(10) 0.0231(3) Uani 1 1 d . . . C14 C 0.80110(17) 0.38766(16) 0.19627(10) 0.0213(3) Uani 1 1 d . . . C15 C 0.75746(18) 0.39760(16) 0.29495(11) 0.0254(3) Uani 1 1 d . . . H15 H 0.6632 0.3207 0.3180 0.030 Uiso 1 1 calc R . . C16 C 0.84853(19) 0.51751(17) 0.36084(11) 0.0263(3) Uani 1 1 d . . . H16 H 0.8165 0.5228 0.4280 0.032 Uiso 1 1 calc R . . C17 C 0.98683(18) 0.62941(16) 0.32728(11) 0.0246(3) Uani 1 1 d . . . C18 C 1.03143(18) 0.62140(17) 0.22897(11) 0.0264(3) Uani 1 1 d . . . H18 H 1.1257 0.6983 0.2060 0.032 Uiso 1 1 calc R . . C19 C 0.93936(18) 0.50198(17) 0.16402(11) 0.0248(3) Uani 1 1 d . . . H19 H 0.9708 0.4979 0.0966 0.030 Uiso 1 1 calc R . . C20 C 1.0274(2) 0.77546(19) 0.48328(12) 0.0361(4) Uani 1 1 d . . . H20A H 1.0235 0.6876 0.5235 0.054 Uiso 1 1 calc R . . H20B H 0.9142 0.7857 0.4759 0.054 Uiso 1 1 calc R . . H20C H 1.1049 0.8684 0.5168 0.054 Uiso 1 1 calc R . . C1G C 0.5263(2) 0.65932(19) 0.50785(12) 0.0328(4) Uani 1 1 d . . . C2G C 0.5558(2) 0.8187(2) 0.52129(14) 0.0427(5) Uani 1 1 d . . . H2G H 0.5077 0.8697 0.4737 0.051 Uiso 1 1 calc R . . C3G C 0.6522(2) 0.8998(2) 0.60152(15) 0.0482(5) Uani 1 1 d . . . H3G H 0.6681 1.0061 0.6101 0.058 Uiso 1 1 calc R . . C4G C 0.7272(2) 0.8286(2) 0.67082(14) 0.0449(5) Uani 1 1 d . . . H4G H 0.7950 0.8876 0.7257 0.054 Uiso 1 1 calc R . . H1 H 0.7153(19) 0.1862(13) -0.0125(10) 0.044(5) Uiso 1 1 d D . . C5G C 0.7063(2) 0.6781(2) 0.66211(12) 0.0376(4) Uani 1 1 d . . . H5G H 0.7605 0.6329 0.7102 0.045 Uiso 1 1 calc R . . C6G C 0.6036(2) 0.58577(19) 0.58143(11) 0.0317(4) Uani 1 1 d . . . C7G C 0.5753(2) 0.42900(19) 0.57150(12) 0.0342(4) Uani 1 1 d . . . H7G H 0.6262 0.3812 0.6197 0.041 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 O1 0.0192(5) 0.0259(6) 0.0254(5) -0.0014(4) 0.0022(4) 0.0055(4) O2 0.0187(5) 0.0229(6) 0.0391(6) -0.0009(4) -0.0053(4) 0.0073(4) O3 0.0284(6) 0.0293(6) 0.0324(6) -0.0066(5) -0.0007(5) 0.0039(5) C1 0.0215(8) 0.0237(8) 0.0258(8) 0.0007(6) 0.0006(6) 0.0093(6) C2 0.0179(8) 0.0298(9) 0.0324(8) -0.0014(6) -0.0022(6) 0.0058(7) C3 0.0205(8) 0.0374(9) 0.0330(9) 0.0020(7) -0.0013(6) 0.0139(7) C4 0.0251(8) 0.0280(9) 0.0346(9) 0.0037(7) 0.0022(6) 0.0138(7) C5 0.0232(8) 0.0244(8) 0.0273(8) 0.0017(6) 0.0022(6) 0.0073(6) C6 0.0191(8) 0.0240(8) 0.0223(7) 0.0006(6) 0.0011(6) 0.0080(6) C7 0.0183(7) 0.0228(8) 0.0243(7) 0.0005(6) 0.0028(6) 0.0083(6) C8 0.0185(8) 0.0241(8) 0.0250(8) -0.0007(6) 0.0017(6) 0.0079(6) C9 0.0205(8) 0.0259(8) 0.0352(9) 0.0004(6) -0.0024(6) 0.0059(6) C10 0.0254(9) 0.0307(9) 0.0428(9) 0.0051(7) -0.0059(7) 0.0112(7) C11 0.0307(9) 0.0244(9) 0.0417(9) 0.0075(7) -0.0019(7) 0.0104(7) C12 0.0221(8) 0.0232(8) 0.0375(9) 0.0025(6) 0.0005(6) 0.0040(6) C13 0.0175(7) 0.0262(8) 0.0270(8) 0.0001(6) -0.0014(6) 0.0091(6) C14 0.0168(7) 0.0207(8) 0.0275(8) 0.0012(6) -0.0005(6) 0.0080(6) C15 0.0222(8) 0.0225(8) 0.0311(8) 0.0032(6) 0.0024(6) 0.0061(6) C16 0.0264(8) 0.0267(8) 0.0273(8) 0.0019(6) 0.0026(6) 0.0102(7) C17 0.0203(8) 0.0213(8) 0.0321(8) -0.0027(6) -0.0050(6) 0.0074(6) C18 0.0191(8) 0.0229(8) 0.0356(9) 0.0012(6) 0.0038(6) 0.0039(6) C19 0.0203(8) 0.0264(8) 0.0289(8) 0.0010(6) 0.0018(6) 0.0089(6) C20 0.0409(10) 0.0317(9) 0.0310(9) -0.0049(7) -0.0015(7) 0.0056(8) C1G 0.0247(9) 0.0363(10) 0.0337(9) 0.0018(7) 0.0054(7) 0.0037(7) C2G 0.0383(10) 0.0355(10) 0.0536(11) 0.0084(8) 0.0089(8) 0.0092(8) C3G 0.0384(11) 0.0326(10) 0.0658(13) -0.0076(9) 0.0141(9) -0.0004(8) C4G 0.0319(10) 0.0496(12) 0.0437(11) -0.0092(9) 0.0067(8) -0.0002(9) C5G 0.0270(9) 0.0500(12) 0.0287(9) -0.0001(8) 0.0035(7) 0.0018(8) C6G 0.0248(9) 0.0370(10) 0.0295(8) 0.0013(7) 0.0068(6) 0.0033(7) C7G 0.0286(9) 0.0400(10) 0.0322(9) 0.0071(7) 0.0031(7) 0.0074(8) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag O1 C7 1.4522(16) . ? O1 H1 0.9599(10) . ? O2 C13 1.3871(16) . ? O2 C1 1.3893(17) . ? O3 C17 1.3786(17) . ? O3 C20 1.4336(19) . ? C1 C6 1.389(2) . ? C1 C2 1.389(2) . ? C2 C3 1.378(2) . ? C2 H2 0.9500 . ? C3 C4 1.390(2) . ? C3 H3 0.9500 . ? C4 C5 1.382(2) . ? C4 H4 0.9500 . ? C5 C6 1.398(2) . ? C5 H5 0.9500 . ? C6 C7 1.5238(19) . ? C7 C8 1.523(2) . ? C7 C14 1.5257(19) . ? C8 C13 1.390(2) . ? C8 C9 1.396(2) . ? C9 C10 1.383(2) . ? C9 H9 0.9500 . ? C10 C11 1.392(2) . ? C10 H10 0.9500 . ? C11 C12 1.376(2) . ? C11 H11 0.9500 . ? C12 C13 1.386(2) . ? C12 H12 0.9500 . ? C14 C15 1.389(2) . ? C14 C19 1.393(2) . ? C15 C16 1.391(2) . ? C15 H15 0.9500 . ? C16 C17 1.389(2) . ? C16 H16 0.9500 . ? C17 C18 1.385(2) . ? C18 C19 1.383(2) . ? C18 H18 0.9500 . ? C19 H19 0.9500 . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? C1G C7G 1.395(2) 2_666 ? C1G C2G 1.417(2) . ? C1G C6G 1.451(2) . ? C2G C3G 1.363(3) . ? C2G H2G 0.9500 . ? C3G C4G 1.389(3) . ? C3G H3G 0.9500 . ? C4G C5G 1.344(3) . ? C4G H4G 0.9500 . ? C5G C6G 1.426(2) . ? C5G H5G 0.9500 . ? C6G C7G 1.392(2) . ? C7G C1G 1.395(2) 2_666 ? C7G H7G 0.9500 . ? 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 C7 O1 H1 108.5(11) . . ? C13 O2 C1 118.14(11) . . ? C17 O3 C20 116.94(12) . . ? C6 C1 C2 122.53(14) . . ? C6 C1 O2 122.28(13) . . ? C2 C1 O2 115.18(12) . . ? C3 C2 C1 119.12(14) . . ? C3 C2 H2 120.4 . . ? C1 C2 H2 120.4 . . ? C2 C3 C4 119.94(14) . . ? C2 C3 H3 120.0 . . ? C4 C3 H3 120.0 . . ? C5 C4 C3 120.04(14) . . ? C5 C4 H4 120.0 . . ? C3 C4 H4 120.0 . . ? C4 C5 C6 121.44(13) . . ? C4 C5 H5 119.3 . . ? C6 C5 H5 119.3 . . ? C1 C6 C5 116.90(13) . . ? C1 C6 C7 120.72(13) . . ? C5 C6 C7 122.19(12) . . ? O1 C7 C8 109.04(11) . . ? O1 C7 C6 108.19(11) . . ? C8 C7 C6 109.18(11) . . ? O1 C7 C14 106.23(11) . . ? C8 C7 C14 111.87(12) . . ? C6 C7 C14 112.19(11) . . ? C13 C8 C9 116.74(13) . . ? C13 C8 C7 121.03(12) . . ? C9 C8 C7 122.13(13) . . ? C10 C9 C8 121.62(14) . . ? C10 C9 H9 119.2 . . ? C8 C9 H9 119.2 . . ? C9 C10 C11 119.97(14) . . ? C9 C10 H10 120.0 . . ? C11 C10 H10 120.0 . . ? C12 C11 C10 119.62(14) . . ? C12 C11 H11 120.2 . . ? C10 C11 H11 120.2 . . ? C11 C12 C13 119.57(14) . . ? C11 C12 H12 120.2 . . ? C13 C12 H12 120.2 . . ? C12 C13 O2 115.41(12) . . ? C12 C13 C8 122.46(13) . . ? O2 C13 C8 122.13(13) . . ? C15 C14 C19 118.24(13) . . ? C15 C14 C7 119.08(13) . . ? C19 C14 C7 122.68(13) . . ? C14 C15 C16 121.54(14) . . ? C14 C15 H15 119.2 . . ? C16 C15 H15 119.2 . . ? C17 C16 C15 119.21(14) . . ? C17 C16 H16 120.4 . . ? C15 C16 H16 120.4 . . ? O3 C17 C18 116.14(13) . . ? O3 C17 C16 123.95(13) . . ? C18 C17 C16 119.91(13) . . ? C19 C18 C17 120.33(14) . . ? C19 C18 H18 119.8 . . ? C17 C18 H18 119.8 . . ? C18 C19 C14 120.77(14) . . ? C18 C19 H19 119.6 . . ? C14 C19 H19 119.6 . . ? O3 C20 H20A 109.5 . . ? O3 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? O3 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C7G C1G C2G 122.90(16) 2_666 . ? C7G C1G C6G 119.17(15) 2_666 . ? C2G C1G C6G 117.92(15) . . ? C3G C2G C1G 120.93(18) . . ? C3G C2G H2G 119.5 . . ? C1G C2G H2G 119.5 . . ? C2G C3G C4G 120.64(18) . . ? C2G C3G H3G 119.7 . . ? C4G C3G H3G 119.7 . . ? C5G C4G C3G 121.61(17) . . ? C5G C4G H4G 119.2 . . ? C3G C4G H4G 119.2 . . ? C4G C5G C6G 120.66(17) . . ? C4G C5G H5G 119.7 . . ? C6G C5G H5G 119.7 . . ? C7G C6G C5G 122.27(16) . . ? C7G C6G C1G 119.51(14) . . ? C5G C6G C1G 118.22(15) . . ? C6G C7G C1G 121.32(15) . 2_666 ? C6G C7G H7G 119.3 . . ? C1G C7G H7G 119.3 2_666 . ? 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 C13 O2 C1 C6 13.75(19) . . . . ? C13 O2 C1 C2 -165.23(12) . . . . ? C6 C1 C2 C3 -0.8(2) . . . . ? O2 C1 C2 C3 178.17(13) . . . . ? C1 C2 C3 C4 -0.7(2) . . . . ? C2 C3 C4 C5 1.0(2) . . . . ? C3 C4 C5 C6 0.3(2) . . . . ? C2 C1 C6 C5 2.0(2) . . . . ? O2 C1 C6 C5 -176.93(12) . . . . ? C2 C1 C6 C7 -173.17(13) . . . . ? O2 C1 C6 C7 7.9(2) . . . . ? C4 C5 C6 C1 -1.7(2) . . . . ? C4 C5 C6 C7 173.37(13) . . . . ? C1 C6 C7 O1 93.86(15) . . . . ? C5 C6 C7 O1 -81.02(15) . . . . ? C1 C6 C7 C8 -24.69(17) . . . . ? C5 C6 C7 C8 160.43(12) . . . . ? C1 C6 C7 C14 -149.28(13) . . . . ? C5 C6 C7 C14 35.84(18) . . . . ? O1 C7 C8 C13 -95.16(15) . . . . ? C6 C7 C8 C13 22.86(18) . . . . ? C14 C7 C8 C13 147.64(13) . . . . ? O1 C7 C8 C9 81.12(16) . . . . ? C6 C7 C8 C9 -160.86(13) . . . . ? C14 C7 C8 C9 -36.08(18) . . . . ? C13 C8 C9 C10 1.3(2) . . . . ? C7 C8 C9 C10 -175.18(14) . . . . ? C8 C9 C10 C11 -0.6(2) . . . . ? C9 C10 C11 C12 -0.2(2) . . . . ? C10 C11 C12 C13 0.2(2) . . . . ? C11 C12 C13 O2 179.90(13) . . . . ? C11 C12 C13 C8 0.6(2) . . . . ? C1 O2 C13 C12 164.98(12) . . . . ? C1 O2 C13 C8 -15.71(19) . . . . ? C9 C8 C13 C12 -1.3(2) . . . . ? C7 C8 C13 C12 175.19(13) . . . . ? C9 C8 C13 O2 179.46(13) . . . . ? C7 C8 C13 O2 -4.1(2) . . . . ? O1 C7 C14 C15 -177.29(12) . . . . ? C8 C7 C14 C15 -58.41(17) . . . . ? C6 C7 C14 C15 64.68(17) . . . . ? O1 C7 C14 C19 2.87(18) . . . . ? C8 C7 C14 C19 121.74(14) . . . . ? C6 C7 C14 C19 -115.16(15) . . . . ? C19 C14 C15 C16 -0.2(2) . . . . ? C7 C14 C15 C16 179.91(13) . . . . ? C14 C15 C16 C17 -0.3(2) . . . . ? C20 O3 C17 C18 171.27(13) . . . . ? C20 O3 C17 C16 -8.0(2) . . . . ? C15 C16 C17 O3 179.85(13) . . . . ? C15 C16 C17 C18 0.6(2) . . . . ? O3 C17 C18 C19 -179.60(13) . . . . ? C16 C17 C18 C19 -0.3(2) . . . . ? C17 C18 C19 C14 -0.3(2) . . . . ? C15 C14 C19 C18 0.6(2) . . . . ? C7 C14 C19 C18 -179.60(14) . . . . ? C7G C1G C2G C3G 178.13(16) 2_666 . . . ? C6G C1G C2G C3G -0.7(2) . . . . ? C1G C2G C3G C4G 1.6(3) . . . . ? C2G C3G C4G C5G -0.8(3) . . . . ? C3G C4G C5G C6G -0.9(3) . . . . ? C4G C5G C6G C7G -178.21(15) . . . . ? C4G C5G C6G C1G 1.6(2) . . . . ? C7G C1G C6G C7G 0.1(2) 2_666 . . . ? C2G C1G C6G C7G 179.01(15) . . . . ? C7G C1G C6G C5G -179.73(14) 2_666 . . . ? C2G C1G C6G C5G -0.8(2) . . . . ? C5G C6G C7G C1G 179.73(14) . . . 2_666 ? C1G C6G C7G C1G -0.1(3) . . . 2_666 ? 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 0.9599(10) 1.8960(17) 2.8557(13) 178.8(16) 2_655 _diffrn_measured_fraction_theta_max 0.990 _diffrn_reflns_theta_full 27.54 _diffrn_measured_fraction_theta_full 0.990 _refine_diff_density_max 0.202 _refine_diff_density_min -0.204 _refine_diff_density_rms 0.045