#Supplementary Material (ESI) for Chemical Communications #This journal is (c) The Royal Society of Chemistry 2010 data_global _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 _journal_volume ? _journal_page_first ? _journal_year ? _publ_contact_author_name 'Rai-Shung Liu' _publ_contact_author_email RSLIU@MX.NTHU.EDU.TW _publ_section_title ; A 1,3-Carbonyl Shift in the Platinum-catalyzed Aromatization of 2-Epoxy-1-(methoxyalk-2-ynyl)benzenes ; loop_ _publ_author_name 'Rai-Shung Liu.' 'Rupsha Chaudhuri' 'Arindam Das' 'Hsin-Yi Liao.' # Attachment '090725_0M.cif' data_090725_0m _database_code_depnum_ccdc_archive 'CCDC 755450' #TrackingRef '090725_0M.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C15 H18 O' _chemical_formula_weight 214.29 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 8.5257(13) _cell_length_b 11.462(2) _cell_length_c 13.094(2) _cell_angle_alpha 86.572(7) _cell_angle_beta 75.395(6) _cell_angle_gamma 86.188(6) _cell_volume 1234.2(4) _cell_formula_units_Z 4 _cell_measurement_temperature 296(2) _cell_measurement_reflns_used 4117 _cell_measurement_theta_min 2.5 _cell_measurement_theta_max 25 _exptl_crystal_description Lump _exptl_crystal_colour Colorless _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.153 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 464 _exptl_absorpt_coefficient_mu 0.070 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.668054 _exptl_absorpt_correction_T_max 0.745372 _exptl_absorpt_process_details 'TWINABS V2008/2 (Bruker AXS)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 296(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 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_standards_number 2 _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 5034 _diffrn_reflns_av_R_equivalents 0.0455 _diffrn_reflns_av_sigmaI/netI 0.0548 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 1.61 _diffrn_reflns_theta_max 26.40 _reflns_number_total 5034 _reflns_number_gt 2473 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker APEX2' _computing_data_reduction 'Bruker Saint' _computing_structure_solution 'Shelxtl-97 (Sheldrick, 2008)' _computing_structure_refinement 'Shelxtl-97 (Sheldrick, 2008)' _computing_molecular_graphics 'Bruker APEX2' _computing_publication_material 'Bruker APEX2' _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^)+(0.0827P)^2^+0.1816P] 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 5034 _refine_ls_number_parameters 298 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1429 _refine_ls_R_factor_gt 0.0622 _refine_ls_wR_factor_ref 0.1911 _refine_ls_wR_factor_gt 0.1491 _refine_ls_goodness_of_fit_ref 1.011 _refine_ls_restrained_S_all 1.011 _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 C1 C 0.5410(3) 0.2632(2) 0.1215(2) 0.0469(6) Uani 1 1 d . . . C2 C 0.5857(3) 0.1520(2) 0.1647(2) 0.0494(7) Uani 1 1 d . . . C3 C 0.5135(3) 0.1198(2) 0.2681(2) 0.0530(7) Uani 1 1 d . . . C4 C 0.3951(3) 0.1955(2) 0.3322(2) 0.0518(7) Uani 1 1 d . . . C5 C 0.3159(4) 0.1691(3) 0.4401(2) 0.0720(9) Uani 1 1 d . . . H5 H 0.3425 0.0982 0.4716 0.086 Uiso 1 1 calc R . . C6 C 0.2035(4) 0.2440(3) 0.4977(3) 0.0803(10) Uani 1 1 d . . . H6 H 0.1555 0.2241 0.5680 0.096 Uiso 1 1 calc R . . C7 C 0.1586(4) 0.3501(3) 0.4534(3) 0.0742(9) Uani 1 1 d . . . H7 H 0.0796 0.4003 0.4933 0.089 Uiso 1 1 calc R . . C8 C 0.2313(3) 0.3801(3) 0.3508(2) 0.0637(8) Uani 1 1 d . . . H8 H 0.2017 0.4514 0.3214 0.076 Uiso 1 1 calc R . . C9 C 0.3506(3) 0.3050(2) 0.2885(2) 0.0509(7) Uani 1 1 d . . . C10 C 0.4266(3) 0.3352(2) 0.1826(2) 0.0513(7) Uani 1 1 d . . . H10 H 0.3977 0.4069 0.1535 0.062 Uiso 1 1 calc R . . C11 C 0.6165(3) 0.3004(2) 0.0074(2) 0.0510(7) Uani 1 1 d . . . H11 H 0.7254 0.2622 -0.0131 0.061 Uiso 1 1 calc R . . C12 C 0.5192(3) 0.2623(2) -0.0664(2) 0.0585(8) Uani 1 1 d . . . H12A H 0.4121 0.3016 -0.0486 0.070 Uiso 1 1 calc R . . H12B H 0.5056 0.1788 -0.0553 0.070 Uiso 1 1 calc R . . C13 C 0.5987(4) 0.2891(3) -0.1826(2) 0.0727(9) Uani 1 1 d . . . H13A H 0.6030 0.3723 -0.1956 0.109 Uiso 1 1 calc R . . H13B H 0.5363 0.2582 -0.2254 0.109 Uiso 1 1 calc R . . H13C H 0.7068 0.2537 -0.2000 0.109 Uiso 1 1 calc R . . C14 C 0.7104(4) 0.0705(2) 0.0969(2) 0.0699(9) Uani 1 1 d . . . H14A H 0.7839 0.0373 0.1368 0.105 Uiso 1 1 calc R . . H14B H 0.7698 0.1134 0.0357 0.105 Uiso 1 1 calc R . . H14C H 0.6566 0.0089 0.0751 0.105 Uiso 1 1 calc R . . C15 C 0.5580(4) 0.0019(3) 0.3155(3) 0.0814(10) Uani 1 1 d . . . H15A H 0.6672 -0.0226 0.2804 0.122 Uiso 1 1 calc R . . H15B H 0.4851 -0.0548 0.3066 0.122 Uiso 1 1 calc R . . H15C H 0.5499 0.0086 0.3894 0.122 Uiso 1 1 calc R . . C16 C 0.8590(3) 0.3954(2) 0.22637(19) 0.0444(6) Uani 1 1 d . . . C17 C 0.7772(3) 0.3639(2) 0.3324(2) 0.0492(7) Uani 1 1 d . . . C18 C 0.8126(3) 0.2563(3) 0.3768(2) 0.0523(7) Uani 1 1 d . . . C19 C 0.9293(3) 0.1755(2) 0.3174(2) 0.0494(7) Uani 1 1 d . . . C20 C 0.9730(4) 0.0633(3) 0.3572(2) 0.0665(8) Uani 1 1 d . . . H20 H 0.9228 0.0396 0.4263 0.080 Uiso 1 1 calc R . . C21 C 1.0855(4) -0.0100(3) 0.2977(3) 0.0743(9) Uani 1 1 d . . . H21 H 1.1105 -0.0832 0.3260 0.089 Uiso 1 1 calc R . . C22 C 1.1644(4) 0.0231(3) 0.1944(3) 0.0691(9) Uani 1 1 d . . . H22 H 1.2429 -0.0272 0.1542 0.083 Uiso 1 1 calc R . . C23 C 1.1261(3) 0.1286(2) 0.1530(2) 0.0595(8) Uani 1 1 d . . . H23 H 1.1781 0.1497 0.0836 0.071 Uiso 1 1 calc R . . C24 C 1.0094(3) 0.2077(2) 0.2121(2) 0.0471(7) Uani 1 1 d . . . C25 C 0.9712(3) 0.3183(2) 0.1699(2) 0.0471(6) Uani 1 1 d . . . H25 H 1.0244 0.3396 0.1008 0.057 Uiso 1 1 calc R . . C26 C 0.8290(3) 0.5160(2) 0.1783(2) 0.0495(7) Uani 1 1 d . . . H26 H 0.7160 0.5415 0.2095 0.059 Uiso 1 1 calc R . . C27 C 0.9369(3) 0.6052(2) 0.2041(2) 0.0591(8) Uani 1 1 d . . . H27A H 0.9271 0.6008 0.2797 0.071 Uiso 1 1 calc R . . H27B H 1.0491 0.5847 0.1693 0.071 Uiso 1 1 calc R . . C28 C 0.8953(4) 0.7304(3) 0.1706(3) 0.0862(11) Uani 1 1 d . . . H28A H 0.9110 0.7367 0.0952 0.129 Uiso 1 1 calc R . . H28B H 0.9646 0.7824 0.1911 0.129 Uiso 1 1 calc R . . H28C H 0.7841 0.7513 0.2041 0.129 Uiso 1 1 calc R . . C29 C 0.6513(3) 0.4487(3) 0.3959(2) 0.0714(9) Uani 1 1 d . . . H29A H 0.5449 0.4208 0.4037 0.107 Uiso 1 1 calc R . . H29B H 0.6581 0.5243 0.3598 0.107 Uiso 1 1 calc R . . H29C H 0.6710 0.4546 0.4644 0.107 Uiso 1 1 calc R . . C30 C 0.7270(4) 0.2234(3) 0.4906(2) 0.0824(10) Uani 1 1 d . . . H30A H 0.7325 0.2858 0.5350 0.124 Uiso 1 1 calc R . . H30B H 0.7790 0.1533 0.5135 0.124 Uiso 1 1 calc R . . H30C H 0.6154 0.2101 0.4950 0.124 Uiso 1 1 calc R . . O2 O 0.8512(2) 0.51762(16) 0.06680(14) 0.0616(5) Uani 1 1 d . . . H2 H 0.9271 0.4719 0.0411 0.092 Uiso 1 1 calc R . . O1 O 0.6323(2) 0.42445(15) -0.00765(15) 0.0632(6) Uani 1 1 d . . . H1 H 0.5465 0.4585 0.0217 0.095 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 C1 0.0475(15) 0.0417(15) 0.0523(17) 0.0021(13) -0.0142(13) -0.0051(12) C2 0.0524(16) 0.0424(15) 0.0559(18) -0.0003(13) -0.0183(14) -0.0035(12) C3 0.0594(17) 0.0438(16) 0.0618(19) 0.0079(14) -0.0270(15) -0.0077(13) C4 0.0569(17) 0.0534(17) 0.0492(17) 0.0063(14) -0.0203(14) -0.0130(14) C5 0.091(2) 0.069(2) 0.058(2) 0.0108(17) -0.0231(19) -0.0144(19) C6 0.089(2) 0.095(3) 0.054(2) -0.003(2) -0.0102(19) -0.015(2) C7 0.068(2) 0.087(3) 0.065(2) -0.0188(19) -0.0074(17) -0.0057(18) C8 0.0621(18) 0.066(2) 0.063(2) -0.0058(16) -0.0152(16) -0.0040(16) C9 0.0523(16) 0.0503(16) 0.0510(17) 0.0001(14) -0.0141(14) -0.0081(13) C10 0.0553(16) 0.0417(15) 0.0573(18) 0.0065(13) -0.0172(14) -0.0004(13) C11 0.0502(15) 0.0439(16) 0.0566(18) 0.0038(13) -0.0108(14) -0.0017(12) C12 0.0672(18) 0.0503(17) 0.0581(19) -0.0011(14) -0.0146(15) -0.0086(14) C13 0.091(2) 0.072(2) 0.056(2) -0.0030(16) -0.0184(17) -0.0035(18) C14 0.080(2) 0.0524(18) 0.076(2) -0.0024(16) -0.0203(17) 0.0092(16) C15 0.104(3) 0.060(2) 0.079(2) 0.0171(17) -0.027(2) 0.0019(18) C16 0.0392(13) 0.0507(16) 0.0426(16) -0.0055(12) -0.0074(12) -0.0037(12) C17 0.0415(14) 0.0626(18) 0.0411(16) -0.0123(13) -0.0028(12) -0.0065(13) C18 0.0486(15) 0.0684(19) 0.0376(15) -0.0003(14) -0.0040(13) -0.0151(14) C19 0.0524(16) 0.0496(16) 0.0471(17) 0.0041(13) -0.0139(13) -0.0093(13) C20 0.077(2) 0.065(2) 0.058(2) 0.0126(16) -0.0193(17) -0.0134(17) C21 0.095(2) 0.0533(19) 0.078(2) 0.0054(18) -0.032(2) 0.0035(18) C22 0.075(2) 0.056(2) 0.075(2) -0.0092(17) -0.0195(18) 0.0097(16) C23 0.0653(18) 0.0530(18) 0.0568(19) -0.0043(15) -0.0105(15) 0.0046(15) C24 0.0466(15) 0.0482(16) 0.0461(16) -0.0033(13) -0.0096(13) -0.0051(12) C25 0.0497(15) 0.0512(16) 0.0351(14) 0.0004(12) -0.0009(12) -0.0035(12) C26 0.0464(15) 0.0523(16) 0.0483(17) -0.0052(13) -0.0103(13) 0.0036(12) C27 0.0668(18) 0.0552(18) 0.0565(18) -0.0085(14) -0.0174(15) 0.0000(14) C28 0.107(3) 0.051(2) 0.107(3) -0.0091(18) -0.039(2) -0.0019(18) C29 0.0621(18) 0.087(2) 0.0571(19) -0.0215(17) 0.0027(15) 0.0014(17) C30 0.088(2) 0.099(3) 0.0495(19) 0.0077(18) 0.0025(17) -0.015(2) O2 0.0806(14) 0.0560(13) 0.0495(12) -0.0022(9) -0.0210(10) 0.0054(10) O1 0.0763(13) 0.0492(12) 0.0608(14) 0.0070(10) -0.0107(11) -0.0134(10) _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 C1 C10 1.360(4) . ? C1 C2 1.431(3) . ? C1 C11 1.517(4) . ? C2 C3 1.379(4) . ? C2 C14 1.510(4) . ? C3 C4 1.422(4) . ? C3 C15 1.518(4) . ? C4 C9 1.417(4) . ? C4 C5 1.427(4) . ? C5 C6 1.352(4) . ? C5 H5 0.9300 . ? C6 C7 1.388(5) . ? C6 H6 0.9300 . ? C7 C8 1.364(4) . ? C7 H7 0.9300 . ? C8 C9 1.410(4) . ? C8 H8 0.9300 . ? C9 C10 1.408(4) . ? C10 H10 0.9300 . ? C11 O1 1.434(3) . ? C11 C12 1.522(4) . ? C11 H11 0.9800 . ? C12 C13 1.524(4) . ? C12 H12A 0.9700 . ? C12 H12B 0.9700 . ? C13 H13A 0.9600 . ? C13 H13B 0.9600 . ? C13 H13C 0.9600 . ? C14 H14A 0.9600 . ? C14 H14B 0.9600 . ? C14 H14C 0.9600 . ? C15 H15A 0.9600 . ? C15 H15B 0.9600 . ? C15 H15C 0.9600 . ? C16 C25 1.361(3) . ? C16 C17 1.425(3) . ? C16 C26 1.517(3) . ? C17 C18 1.379(4) . ? C17 C29 1.515(4) . ? C18 C19 1.423(4) . ? C18 C30 1.522(4) . ? C19 C24 1.414(3) . ? C19 C20 1.422(4) . ? C20 C21 1.352(4) . ? C20 H20 0.9300 . ? C21 C22 1.393(4) . ? C21 H21 0.9300 . ? C22 C23 1.349(4) . ? C22 H22 0.9300 . ? C23 C24 1.410(4) . ? C23 H23 0.9300 . ? C24 C25 1.404(3) . ? C25 H25 0.9300 . ? C26 O2 1.423(3) . ? C26 C27 1.527(4) . ? C26 H26 0.9800 . ? C27 C28 1.521(4) . ? C27 H27A 0.9700 . ? C27 H27B 0.9700 . ? C28 H28A 0.9600 . ? C28 H28B 0.9600 . ? C28 H28C 0.9600 . ? C29 H29A 0.9600 . ? C29 H29B 0.9600 . ? C29 H29C 0.9600 . ? C30 H30A 0.9600 . ? C30 H30B 0.9600 . ? C30 H30C 0.9600 . ? O2 H2 0.8200 . ? O1 H1 0.8200 . ? 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 C10 C1 C2 119.6(2) . . ? C10 C1 C11 119.6(2) . . ? C2 C1 C11 120.7(2) . . ? C3 C2 C1 119.5(2) . . ? C3 C2 C14 120.4(2) . . ? C1 C2 C14 120.1(3) . . ? C2 C3 C4 120.8(2) . . ? C2 C3 C15 120.5(3) . . ? C4 C3 C15 118.7(3) . . ? C9 C4 C3 119.3(2) . . ? C9 C4 C5 116.5(3) . . ? C3 C4 C5 124.2(3) . . ? C6 C5 C4 122.0(3) . . ? C6 C5 H5 119.0 . . ? C4 C5 H5 119.0 . . ? C5 C6 C7 121.0(3) . . ? C5 C6 H6 119.5 . . ? C7 C6 H6 119.5 . . ? C8 C7 C6 119.5(3) . . ? C8 C7 H7 120.3 . . ? C6 C7 H7 120.3 . . ? C7 C8 C9 121.2(3) . . ? C7 C8 H8 119.4 . . ? C9 C8 H8 119.4 . . ? C10 C9 C8 121.7(3) . . ? C10 C9 C4 118.4(3) . . ? C8 C9 C4 119.8(3) . . ? C1 C10 C9 122.3(2) . . ? C1 C10 H10 118.8 . . ? C9 C10 H10 118.8 . . ? O1 C11 C1 112.6(2) . . ? O1 C11 C12 108.5(2) . . ? C1 C11 C12 111.6(2) . . ? O1 C11 H11 108.0 . . ? C1 C11 H11 108.0 . . ? C12 C11 H11 108.0 . . ? C11 C12 C13 113.2(2) . . ? C11 C12 H12A 108.9 . . ? C13 C12 H12A 108.9 . . ? C11 C12 H12B 108.9 . . ? C13 C12 H12B 108.9 . . ? H12A C12 H12B 107.8 . . ? C12 C13 H13A 109.5 . . ? C12 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? C12 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? C2 C14 H14A 109.5 . . ? C2 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C2 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C3 C15 H15A 109.5 . . ? C3 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? C3 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C25 C16 C17 119.3(2) . . ? C25 C16 C26 119.9(2) . . ? C17 C16 C26 120.7(2) . . ? C18 C17 C16 119.9(2) . . ? C18 C17 C29 120.3(2) . . ? C16 C17 C29 119.8(3) . . ? C17 C18 C19 120.7(2) . . ? C17 C18 C30 119.9(3) . . ? C19 C18 C30 119.4(3) . . ? C24 C19 C20 116.9(3) . . ? C24 C19 C18 118.9(2) . . ? C20 C19 C18 124.2(3) . . ? C21 C20 C19 121.9(3) . . ? C21 C20 H20 119.0 . . ? C19 C20 H20 119.0 . . ? C20 C21 C22 120.5(3) . . ? C20 C21 H21 119.7 . . ? C22 C21 H21 119.7 . . ? C23 C22 C21 119.6(3) . . ? C23 C22 H22 120.2 . . ? C21 C22 H22 120.2 . . ? C22 C23 C24 121.7(3) . . ? C22 C23 H23 119.2 . . ? C24 C23 H23 119.2 . . ? C25 C24 C23 121.9(2) . . ? C25 C24 C19 118.8(2) . . ? C23 C24 C19 119.3(2) . . ? C16 C25 C24 122.4(2) . . ? C16 C25 H25 118.8 . . ? C24 C25 H25 118.8 . . ? O2 C26 C16 113.4(2) . . ? O2 C26 C27 108.7(2) . . ? C16 C26 C27 111.6(2) . . ? O2 C26 H26 107.6 . . ? C16 C26 H26 107.6 . . ? C27 C26 H26 107.6 . . ? C28 C27 C26 113.5(2) . . ? C28 C27 H27A 108.9 . . ? C26 C27 H27A 108.9 . . ? C28 C27 H27B 108.9 . . ? C26 C27 H27B 108.9 . . ? H27A C27 H27B 107.7 . . ? C27 C28 H28A 109.5 . . ? C27 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C27 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C17 C29 H29A 109.5 . . ? C17 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? C17 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C18 C30 H30A 109.5 . . ? C18 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? C18 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C26 O2 H2 109.5 . . ? C11 O1 H1 109.5 . . ? _diffrn_measured_fraction_theta_max 0.991 _diffrn_reflns_theta_full 26.40 _diffrn_measured_fraction_theta_full 0.991 _refine_diff_density_max 0.215 _refine_diff_density_min -0.226 _refine_diff_density_rms 0.041