data_atul280315_0m _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C21 H24 O6' _chemical_formula_sum 'C21 H24 O6' _chemical_formula_weight 372.40 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 'P2(1)/c ' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 11.9383(8) _cell_length_b 10.2634(6) _cell_length_c 15.2907(9) _cell_angle_alpha 90.00 _cell_angle_beta 97.621(3) _cell_angle_gamma 90.00 _cell_volume 1857.0(2) _cell_formula_units_Z 4 _cell_measurement_temperature 200(2) _cell_measurement_reflns_used 9831 _cell_measurement_theta_min 2.69 _cell_measurement_theta_max 35.44 _exptl_crystal_description 'BLOCK' _exptl_crystal_colour 'COLOURLESS' _exptl_crystal_size_max 0.47 _exptl_crystal_size_mid 0.45 _exptl_crystal_size_min 0.40 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.332 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 792 _exptl_absorpt_coefficient_mu 0.097 _exptl_absorpt_correction_type 'MULTI-SCAN' _exptl_absorpt_correction_T_min 0.9557 _exptl_absorpt_correction_T_max 0.9621 _exptl_absorpt_process_details 'SADABS,(BRUKER,2006)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 200(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 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 28576 _diffrn_reflns_av_R_equivalents 0.0247 _diffrn_reflns_av_sigmaI/netI 0.0126 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 1.72 _diffrn_reflns_theta_max 25.00 _reflns_number_total 3272 _reflns_number_gt 3010 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.0506P)^2^+0.6180P] 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 3272 _refine_ls_number_parameters 251 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0377 _refine_ls_R_factor_gt 0.0348 _refine_ls_wR_factor_ref 0.0965 _refine_ls_wR_factor_gt 0.0935 _refine_ls_goodness_of_fit_ref 1.045 _refine_ls_restrained_S_all 1.045 _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 -0.05375(7) 0.76819(8) 0.16676(6) 0.0268(2) Uani 1 1 d . . . O2 O -0.40767(8) 0.74676(10) 0.27932(7) 0.0381(3) Uani 1 1 d . . . O3 O -0.24157(8) 0.89754(9) 0.24265(6) 0.0349(2) Uani 1 1 d . . . O4 O 0.24951(7) 1.02602(9) 0.04621(6) 0.0325(2) Uani 1 1 d . . . O5 O 0.40652(7) 0.85888(10) 0.01259(6) 0.0357(2) Uani 1 1 d . . . O6 O 0.38998(8) 0.60104(10) 0.04941(7) 0.0407(3) Uani 1 1 d . . . C1 C 0.01318(10) 0.67083(12) 0.13623(8) 0.0256(3) Uani 1 1 d . . . C2 C -0.03725(10) 0.55214(12) 0.13693(8) 0.0259(3) Uani 1 1 d . . . C3 C 0.00325(11) 0.42360(13) 0.10565(9) 0.0320(3) Uani 1 1 d . . . H3A H 0.0569 0.4390 0.0634 0.048 Uiso 1 1 calc R . . H3B H -0.0614 0.3737 0.0769 0.048 Uiso 1 1 calc R . . H3C H 0.0407 0.3744 0.1562 0.048 Uiso 1 1 calc R . . C4 C -0.14334(10) 0.57294(12) 0.17157(8) 0.0259(3) Uani 1 1 d . . . C5 C -0.23089(11) 0.49166(13) 0.19258(8) 0.0283(3) Uani 1 1 d . . . C6 C -0.23059(12) 0.34595(13) 0.18156(9) 0.0365(3) Uani 1 1 d . . . H6A H -0.2830 0.3067 0.2182 0.055 Uiso 1 1 calc R . . H6B H -0.1542 0.3124 0.1998 0.055 Uiso 1 1 calc R . . H6C H -0.2544 0.3239 0.1195 0.055 Uiso 1 1 calc R . . C7 C -0.31931(11) 0.55175(13) 0.22727(8) 0.0311(3) Uani 1 1 d . . . H7 H -0.3799 0.4992 0.2415 0.037 Uiso 1 1 calc R . . C8 C -0.32350(10) 0.68593(14) 0.24221(8) 0.0294(3) Uani 1 1 d . . . C9 C -0.48747(13) 0.66572(17) 0.31508(12) 0.0488(4) Uani 1 1 d . . . H9A H -0.5346 0.6208 0.2670 0.073 Uiso 1 1 calc R . . H9B H -0.5354 0.7194 0.3480 0.073 Uiso 1 1 calc R . . H9C H -0.4472 0.6013 0.3548 0.073 Uiso 1 1 calc R . . C10 C -0.23717(11) 0.76823(12) 0.22148(8) 0.0273(3) Uani 1 1 d . . . C11 C -0.21090(13) 0.98891(14) 0.17954(10) 0.0385(3) Uani 1 1 d . . . H11A H -0.1285 0.9904 0.1818 0.058 Uiso 1 1 calc R . . H11B H -0.2378 1.0758 0.1932 0.058 Uiso 1 1 calc R . . H11C H -0.2454 0.9632 0.1203 0.058 Uiso 1 1 calc R . . C12 C -0.14884(10) 0.70676(12) 0.18732(8) 0.0255(3) Uani 1 1 d . . . C13 C 0.11831(10) 0.71913(12) 0.10833(8) 0.0261(3) Uani 1 1 d . . . C14 C 0.20651(11) 0.63347(13) 0.09814(8) 0.0298(3) Uani 1 1 d . . . H14 H 0.2006 0.5441 0.1129 0.036 Uiso 1 1 calc R . . C15 C 0.30290(11) 0.67928(13) 0.06635(8) 0.0299(3) Uani 1 1 d . . . C16 C 0.31551(10) 0.81162(13) 0.04869(8) 0.0278(3) Uani 1 1 d . . . C17 C 0.22903(10) 0.89805(12) 0.06292(8) 0.0263(3) Uani 1 1 d . . . C18 C 0.13048(10) 0.85197(12) 0.09129(8) 0.0261(3) Uani 1 1 d . . . H18 H 0.0712 0.9108 0.0991 0.031 Uiso 1 1 calc R . . C19 C 0.16343(12) 1.11832(13) 0.05808(10) 0.0380(3) Uani 1 1 d . . . H19A H 0.0946 1.0973 0.0182 0.057 Uiso 1 1 calc R . . H19B H 0.1891 1.2060 0.0449 0.057 Uiso 1 1 calc R . . H19C H 0.1474 1.1150 0.1193 0.057 Uiso 1 1 calc R . . C20 C 0.51449(11) 0.84611(14) 0.06606(10) 0.0380(3) Uani 1 1 d . . . H20A H 0.5085 0.8758 0.1262 0.057 Uiso 1 1 calc R . . H20B H 0.5705 0.8992 0.0409 0.057 Uiso 1 1 calc R . . H20C H 0.5381 0.7546 0.0675 0.057 Uiso 1 1 calc R . . C21 C 0.37718(16) 0.46420(15) 0.06001(14) 0.0577(5) Uani 1 1 d . . . H21A H 0.3659 0.4454 0.1211 0.087 Uiso 1 1 calc R . . H21B H 0.4453 0.4195 0.0463 0.087 Uiso 1 1 calc R . . H21C H 0.3116 0.4336 0.0199 0.087 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 0.0255(4) 0.0242(4) 0.0326(5) -0.0022(4) 0.0113(4) -0.0024(3) O2 0.0296(5) 0.0439(6) 0.0443(6) 0.0037(4) 0.0180(4) 0.0022(4) O3 0.0428(5) 0.0273(5) 0.0382(5) 0.0002(4) 0.0187(4) 0.0022(4) O4 0.0307(5) 0.0278(5) 0.0400(5) 0.0048(4) 0.0080(4) -0.0022(4) O5 0.0256(5) 0.0454(6) 0.0379(5) 0.0130(4) 0.0110(4) -0.0013(4) O6 0.0360(5) 0.0315(5) 0.0598(6) 0.0052(5) 0.0262(5) 0.0056(4) C1 0.0256(6) 0.0277(6) 0.0247(6) -0.0020(5) 0.0071(5) 0.0015(5) C2 0.0260(6) 0.0276(7) 0.0245(6) -0.0010(5) 0.0045(5) -0.0008(5) C3 0.0333(7) 0.0277(7) 0.0358(7) -0.0043(5) 0.0077(5) -0.0002(5) C4 0.0260(6) 0.0276(6) 0.0241(6) 0.0004(5) 0.0034(5) -0.0023(5) C5 0.0290(6) 0.0300(7) 0.0254(6) 0.0013(5) 0.0017(5) -0.0052(5) C6 0.0408(8) 0.0309(7) 0.0384(7) -0.0012(6) 0.0076(6) -0.0110(6) C7 0.0261(6) 0.0360(7) 0.0315(7) 0.0044(6) 0.0048(5) -0.0080(5) C8 0.0236(6) 0.0380(7) 0.0276(6) 0.0038(5) 0.0066(5) 0.0015(5) C9 0.0306(8) 0.0587(10) 0.0616(10) 0.0088(8) 0.0230(7) 0.0002(7) C10 0.0294(7) 0.0279(7) 0.0250(6) 0.0009(5) 0.0057(5) 0.0006(5) C11 0.0453(8) 0.0287(7) 0.0437(8) 0.0044(6) 0.0141(6) 0.0006(6) C12 0.0236(6) 0.0283(7) 0.0251(6) 0.0022(5) 0.0059(5) -0.0033(5) C13 0.0257(6) 0.0303(7) 0.0229(6) -0.0018(5) 0.0053(5) -0.0020(5) C14 0.0313(7) 0.0277(7) 0.0320(7) 0.0013(5) 0.0108(5) -0.0006(5) C15 0.0284(7) 0.0324(7) 0.0306(6) 0.0010(5) 0.0105(5) 0.0037(5) C16 0.0247(6) 0.0346(7) 0.0251(6) 0.0033(5) 0.0069(5) -0.0024(5) C17 0.0283(6) 0.0275(7) 0.0226(6) 0.0015(5) 0.0017(5) -0.0029(5) C18 0.0237(6) 0.0290(7) 0.0259(6) -0.0011(5) 0.0041(5) 0.0008(5) C19 0.0356(7) 0.0279(7) 0.0498(8) 0.0022(6) 0.0031(6) 0.0013(6) C20 0.0274(7) 0.0382(8) 0.0487(8) 0.0048(6) 0.0063(6) -0.0018(6) C21 0.0584(10) 0.0333(9) 0.0914(14) 0.0089(8) 0.0470(10) 0.0117(7) _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 C12 1.3709(14) . ? O1 C1 1.3978(15) . ? O2 C8 1.3685(16) . ? O2 C9 1.4271(17) . ? O3 C10 1.3688(16) . ? O3 C11 1.4277(16) . ? O4 C17 1.3662(15) . ? O4 C19 1.4268(16) . ? O5 C16 1.3709(15) . ? O5 C20 1.4379(17) . ? O6 C15 1.3653(16) . ? O6 C21 1.4243(19) . ? C1 C2 1.3594(18) . ? C1 C13 1.4646(17) . ? C2 C4 1.4519(17) . ? C2 C3 1.5049(18) . ? C3 H3A 0.9800 . ? C3 H3B 0.9800 . ? C3 H3C 0.9800 . ? C4 C12 1.3975(18) . ? C4 C5 1.4073(17) . ? C5 C7 1.3872(19) . ? C5 C6 1.5050(19) . ? C6 H6A 0.9800 . ? C6 H6B 0.9800 . ? C6 H6C 0.9800 . ? C7 C8 1.398(2) . ? C7 H7 0.9500 . ? C8 C10 1.4009(18) . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C10 C12 1.3889(18) . ? C11 H11A 0.9800 . ? C11 H11B 0.9800 . ? C11 H11C 0.9800 . ? C13 C14 1.3963(18) . ? C13 C18 1.3992(18) . ? C14 C15 1.3892(18) . ? C14 H14 0.9500 . ? C15 C16 1.3969(19) . ? C16 C17 1.3999(18) . ? C17 C18 1.3898(18) . ? C18 H18 0.9500 . ? C19 H19A 0.9800 . ? C19 H19B 0.9800 . ? C19 H19C 0.9800 . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? C21 H21A 0.9800 . ? C21 H21B 0.9800 . ? C21 H21C 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 C12 O1 C1 105.98(9) . . ? C8 O2 C9 117.21(11) . . ? C10 O3 C11 117.11(10) . . ? C17 O4 C19 117.69(10) . . ? C16 O5 C20 115.93(10) . . ? C15 O6 C21 117.55(11) . . ? C2 C1 O1 111.38(10) . . ? C2 C1 C13 134.68(12) . . ? O1 C1 C13 113.91(10) . . ? C1 C2 C4 106.25(11) . . ? C1 C2 C3 128.45(11) . . ? C4 C2 C3 125.27(11) . . ? C2 C3 H3A 109.5 . . ? C2 C3 H3B 109.5 . . ? H3A C3 H3B 109.5 . . ? C2 C3 H3C 109.5 . . ? H3A C3 H3C 109.5 . . ? H3B C3 H3C 109.5 . . ? C12 C4 C5 119.34(11) . . ? C12 C4 C2 105.70(11) . . ? C5 C4 C2 134.93(12) . . ? C7 C5 C4 116.72(12) . . ? C7 C5 C6 119.85(12) . . ? C4 C5 C6 123.41(12) . . ? C5 C6 H6A 109.5 . . ? C5 C6 H6B 109.5 . . ? H6A C6 H6B 109.5 . . ? C5 C6 H6C 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? C5 C7 C8 123.09(12) . . ? C5 C7 H7 118.5 . . ? C8 C7 H7 118.5 . . ? O2 C8 C7 124.14(12) . . ? O2 C8 C10 114.93(12) . . ? C7 C8 C10 120.91(12) . . ? O2 C9 H9A 109.5 . . ? O2 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? O2 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? O3 C10 C12 125.74(11) . . ? O3 C10 C8 118.60(11) . . ? C12 C10 C8 115.42(12) . . ? O3 C11 H11A 109.5 . . ? O3 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? O3 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? O1 C12 C10 124.78(11) . . ? O1 C12 C4 110.68(10) . . ? C10 C12 C4 124.51(11) . . ? C14 C13 C18 119.62(12) . . ? C14 C13 C1 120.49(11) . . ? C18 C13 C1 119.88(11) . . ? C15 C14 C13 119.86(12) . . ? C15 C14 H14 120.1 . . ? C13 C14 H14 120.1 . . ? O6 C15 C14 123.65(12) . . ? O6 C15 C16 115.53(11) . . ? C14 C15 C16 120.81(12) . . ? O5 C16 C15 122.23(12) . . ? O5 C16 C17 118.59(12) . . ? C15 C16 C17 119.05(11) . . ? O4 C17 C18 124.43(11) . . ? O4 C17 C16 115.23(11) . . ? C18 C17 C16 120.34(12) . . ? C17 C18 C13 120.19(12) . . ? C17 C18 H18 119.9 . . ? C13 C18 H18 119.9 . . ? O4 C19 H19A 109.5 . . ? O4 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? O4 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? O5 C20 H20A 109.5 . . ? O5 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? O5 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? O6 C21 H21A 109.5 . . ? O6 C21 H21B 109.5 . . ? H21A C21 H21B 109.5 . . ? O6 C21 H21C 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C12 O1 C1 C2 0.23(13) . . . . ? C12 O1 C1 C13 178.31(10) . . . . ? O1 C1 C2 C4 -0.97(13) . . . . ? C13 C1 C2 C4 -178.51(13) . . . . ? O1 C1 C2 C3 176.90(11) . . . . ? C13 C1 C2 C3 -0.6(2) . . . . ? C1 C2 C4 C12 1.32(13) . . . . ? C3 C2 C4 C12 -176.64(11) . . . . ? C1 C2 C4 C5 -176.54(13) . . . . ? C3 C2 C4 C5 5.5(2) . . . . ? C12 C4 C5 C7 0.79(17) . . . . ? C2 C4 C5 C7 178.43(13) . . . . ? C12 C4 C5 C6 -177.46(12) . . . . ? C2 C4 C5 C6 0.2(2) . . . . ? C4 C5 C7 C8 -0.55(18) . . . . ? C6 C5 C7 C8 177.77(12) . . . . ? C9 O2 C8 C7 8.46(19) . . . . ? C9 O2 C8 C10 -169.85(12) . . . . ? C5 C7 C8 O2 -177.51(11) . . . . ? C5 C7 C8 C10 0.7(2) . . . . ? C11 O3 C10 C12 46.46(18) . . . . ? C11 O3 C10 C8 -139.36(12) . . . . ? O2 C8 C10 O3 2.56(17) . . . . ? C7 C8 C10 O3 -175.82(11) . . . . ? O2 C8 C10 C12 177.33(10) . . . . ? C7 C8 C10 C12 -1.05(18) . . . . ? C1 O1 C12 C10 178.97(11) . . . . ? C1 O1 C12 C4 0.66(13) . . . . ? O3 C10 C12 O1 -2.4(2) . . . . ? C8 C10 C12 O1 -176.71(11) . . . . ? O3 C10 C12 C4 175.71(11) . . . . ? C8 C10 C12 C4 1.37(18) . . . . ? C5 C4 C12 O1 177.03(10) . . . . ? C2 C4 C12 O1 -1.23(13) . . . . ? C5 C4 C12 C10 -1.28(19) . . . . ? C2 C4 C12 C10 -179.54(11) . . . . ? C2 C1 C13 C14 -19.2(2) . . . . ? O1 C1 C13 C14 163.35(11) . . . . ? C2 C1 C13 C18 160.53(13) . . . . ? O1 C1 C13 C18 -16.96(16) . . . . ? C18 C13 C14 C15 -3.72(19) . . . . ? C1 C13 C14 C15 175.97(11) . . . . ? C21 O6 C15 C14 4.0(2) . . . . ? C21 O6 C15 C16 -175.34(14) . . . . ? C13 C14 C15 O6 -175.93(12) . . . . ? C13 C14 C15 C16 3.39(19) . . . . ? C20 O5 C16 C15 -65.09(16) . . . . ? C20 O5 C16 C17 119.10(13) . . . . ? O6 C15 C16 O5 3.16(18) . . . . ? C14 C15 C16 O5 -176.21(11) . . . . ? O6 C15 C16 C17 178.95(11) . . . . ? C14 C15 C16 C17 -0.42(19) . . . . ? C19 O4 C17 C18 -0.50(17) . . . . ? C19 O4 C17 C16 178.92(11) . . . . ? O5 C16 C17 O4 -5.71(16) . . . . ? C15 C16 C17 O4 178.35(11) . . . . ? O5 C16 C17 C18 173.74(11) . . . . ? C15 C16 C17 C18 -2.21(18) . . . . ? O4 C17 C18 C13 -178.74(11) . . . . ? C16 C17 C18 C13 1.86(18) . . . . ? C14 C13 C18 C17 1.11(18) . . . . ? C1 C13 C18 C17 -178.58(11) . . . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.176 _refine_diff_density_min -0.209 _refine_diff_density_rms 0.036