data_shelxl _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C11 H14 O4' _chemical_formula_weight 210.22 _chemical_oxdiff_usercomment 'FH-1 Imitiaz khan' 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_space_group_name_H-M 'P -1' _symmetry_cell_setting triclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 8.5518(3) _cell_length_b 10.8826(8) _cell_length_c 11.9939(6) _cell_angle_alpha 101.273(5) _cell_angle_beta 98.287(3) _cell_angle_gamma 94.092(4) _cell_volume 1077.54(10) _cell_formula_units_Z 4 _cell_measurement_temperature 130.0(2) _cell_measurement_reflns_used 4650 _cell_measurement_theta_min 2.9241 _cell_measurement_theta_max 28.9738 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.6 _exptl_crystal_size_mid 0.5 _exptl_crystal_size_min 0.3 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.296 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 448 _exptl_absorpt_coefficient_mu 0.098 _exptl_absorpt_correction_T_min 0.72479 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_type 'multi-scan' _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET) (compiled Aug 3 2011,13:03:54) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 130.0(2) _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'SuperNova (Mo) X-ray Source' _diffrn_radiation_monochromator 'mirror' _diffrn_measurement_device_type 'SuperNova, Dual, Cu at zero, Atlas' _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 7807 _diffrn_reflns_av_R_equivalents 0.0202 _diffrn_reflns_av_sigmaI/netI 0.0289 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_theta_min 2.93 _diffrn_reflns_theta_max 25.00 _reflns_number_total 3782 _reflns_number_gt 3204 _reflns_threshold_expression >2sigma(I) _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET) (compiled Aug 3 2011,13:03:54) ; _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET) (compiled Aug 3 2011,13:03:54) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET) (compiled Aug 3 2011,13:03:54) ; _computing_structure_solution ? _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _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^)+(0.0536P)^2^+0.7597P] 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 0.025(3) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 3782 _refine_ls_number_parameters 298 _refine_ls_number_restraints 14 _refine_ls_R_factor_all 0.0581 _refine_ls_R_factor_gt 0.0476 _refine_ls_wR_factor_ref 0.1262 _refine_ls_wR_factor_gt 0.1181 _refine_ls_goodness_of_fit_ref 1.045 _refine_ls_restrained_S_all 1.061 _refine_ls_shift/su_max 0.002 _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 0.18982(14) 0.47760(13) 0.85048(11) 0.0237(3) Uani 1 1 d . . . O3' O -0.09507(15) 0.30305(13) 0.66185(12) 0.0282(3) Uani 1 1 d . . . O1' O 0.16078(16) 0.11136(13) 0.57186(11) 0.0291(3) Uani 1 1 d . . . O4' O -0.00349(14) 0.19336(13) 0.79308(11) 0.0251(3) Uani 1 1 d . . . O1 O 0.43142(15) 0.14937(13) 1.04890(11) 0.0261(3) Uani 1 1 d . . . O2 O 0.34705(18) 0.36386(15) 1.40702(11) 0.0371(4) Uani 1 1 d . . . C6' C 0.2742(2) 0.40087(18) 0.78276(15) 0.0210(4) Uani 1 1 d . . . C2' C 0.2596(2) 0.21084(19) 0.63793(16) 0.0237(4) Uani 1 1 d . . . C5' C 0.4360(2) 0.42285(19) 0.78107(16) 0.0237(4) Uani 1 1 d . . . H5' H 0.4957 0.4938 0.8281 0.028 Uiso 1 1 calc R . . C9' C 0.0138(2) 0.26647(18) 0.71733(15) 0.0208(4) Uani 1 1 d . . . C1' C 0.1863(2) 0.29420(18) 0.71234(15) 0.0209(4) Uani 1 1 d . . . C3 C 0.2353(2) 0.30114(19) 1.05171(16) 0.0242(4) Uani 1 1 d . . . H3 H 0.2119 0.2862 0.9718 0.029 Uiso 1 1 calc R . . C3' C 0.4209(2) 0.2315(2) 0.63584(17) 0.0269(5) Uani 1 1 d . . . H3' H 0.4705 0.1755 0.5869 0.032 Uiso 1 1 calc R . . C2 C 0.3472(2) 0.23665(18) 1.10560(16) 0.0227(4) Uani 1 1 d . A . C5 C 0.1896(2) 0.4117(2) 1.23784(17) 0.0267(5) Uani 1 1 d . . . H5 H 0.1355 0.4695 1.2814 0.032 Uiso 1 1 calc R . . C7 C 0.3931(3) 0.1189(2) 0.92566(16) 0.0302(5) Uani 1 1 d . . . H7A H 0.2810 0.0951 0.9033 0.045 Uiso 1 1 calc R . . H7C H 0.4500 0.0503 0.8958 0.045 Uiso 1 1 calc R . . H7B H 0.4225 0.1911 0.8954 0.045 Uiso 1 1 calc R . . C4' C 0.5066(2) 0.3371(2) 0.70806(16) 0.0261(4) Uani 1 1 d . . . H4' H 0.6150 0.3509 0.7075 0.031 Uiso 1 1 calc R . . C6 C 0.3030(2) 0.3472(2) 1.29064(16) 0.0273(5) Uani 1 1 d . A . O4 O 0.6490(2) 0.2621(2) 1.29730(14) 0.0581(6) Uani 1 1 d D . . C4 C 0.1591(2) 0.3879(2) 1.11882(17) 0.0269(5) Uani 1 1 d . . . H4 H 0.0848 0.4318 1.0828 0.032 Uiso 1 1 calc R . . C8' C 0.2755(2) 0.5885(2) 0.92393(18) 0.0299(5) Uani 1 1 d . . . H8'1 H 0.3572 0.5652 0.9772 0.045 Uiso 1 1 calc R . . H8'2 H 0.2040 0.6356 0.9658 0.045 Uiso 1 1 calc R . . H8'3 H 0.3227 0.6394 0.8781 0.045 Uiso 1 1 calc R . . C1 C 0.3823(2) 0.2599(2) 1.22524(16) 0.0258(4) Uani 1 1 d . . . C10' C -0.1642(2) 0.1622(2) 0.81298(17) 0.0276(5) Uani 1 1 d . . . H10A H -0.2304 0.1178 0.7419 0.033 Uiso 1 1 calc R . . H10B H -0.2111 0.2382 0.8420 0.033 Uiso 1 1 calc R . . C8 C 0.2830(3) 0.4621(2) 1.47818(17) 0.0366(5) Uani 1 1 d . . . H8B H 0.3050 0.5401 1.4548 0.055 Uiso 1 1 calc R . . H8C H 0.3308 0.4696 1.5570 0.055 Uiso 1 1 calc R . . H8A H 0.1703 0.4426 1.4707 0.055 Uiso 1 1 calc R . . O3 O 0.4873(3) 0.09925(19) 1.31668(15) 0.0600(6) Uani 1 1 d . . . C9 C 0.5081(3) 0.1951(3) 1.28421(17) 0.0387(6) Uani 1 1 d . A . C11' C -0.1505(3) 0.0803(3) 0.9000(2) 0.0437(6) Uani 1 1 d . . . H11A H -0.1038 0.0056 0.8701 0.066 Uiso 1 1 calc R . . H11B H -0.2541 0.0573 0.9160 0.066 Uiso 1 1 calc R . . H11C H -0.0846 0.1254 0.9697 0.066 Uiso 1 1 calc R . . C7' C 0.2239(3) 0.0332(2) 0.4820(2) 0.0404(6) Uani 1 1 d . . . H7'1 H 0.2616 0.0838 0.4324 0.061 Uiso 1 1 calc R . . H7'2 H 0.1422 -0.0300 0.4382 0.061 Uiso 1 1 calc R . . H7'3 H 0.3102 -0.0067 0.5153 0.061 Uiso 1 1 calc R . . C10 C 0.7972(6) 0.2459(8) 1.3720(4) 0.0561(19) Uani 0.514(7) 1 d PDU A 1 H10C H 0.8088 0.3102 1.4421 0.067 Uiso 0.514(7) 1 calc PR A 1 H10D H 0.7820 0.1651 1.3938 0.067 Uiso 0.514(7) 1 calc PR A 1 C11 C 0.9194(6) 0.2502(8) 1.3362(7) 0.067(2) Uani 0.514(7) 1 d PDU A 1 H11D H 0.9081 0.1938 1.2625 0.100 Uiso 0.514(7) 1 calc PR A 1 H11E H 1.0008 0.2258 1.3890 0.100 Uiso 0.514(7) 1 calc PR A 1 H11F H 0.9481 0.3345 1.3280 0.100 Uiso 0.514(7) 1 calc PR A 1 C10A C 0.7709(7) 0.1844(8) 1.3444(5) 0.0489(18) Uani 0.486(7) 1 d PDU A 2 H10E H 0.8173 0.2297 1.4213 0.059 Uiso 0.486(7) 1 calc PR A 2 H10F H 0.7145 0.1070 1.3526 0.059 Uiso 0.486(7) 1 calc PR A 2 C11A C 0.8797(6) 0.1555(6) 1.2931(4) 0.0401(15) Uani 0.486(7) 1 d PDU A 2 H11G H 0.8924 0.2106 1.2408 0.060 Uiso 0.486(7) 1 calc PR A 2 H11H H 0.8567 0.0702 1.2506 0.060 Uiso 0.486(7) 1 calc PR A 2 H11I H 0.9758 0.1630 1.3473 0.060 Uiso 0.486(7) 1 calc PR A 2 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' 0.0222(7) 0.0227(7) 0.0225(7) -0.0036(5) 0.0031(5) 0.0015(5) O3' 0.0251(7) 0.0290(8) 0.0294(7) 0.0054(6) -0.0009(6) 0.0085(6) O1' 0.0313(7) 0.0245(8) 0.0274(7) -0.0051(6) 0.0044(6) 0.0055(6) O4' 0.0201(6) 0.0304(8) 0.0246(7) 0.0068(6) 0.0013(5) 0.0024(5) O1 0.0316(7) 0.0269(8) 0.0209(7) 0.0042(6) 0.0051(5) 0.0108(6) O2 0.0491(9) 0.0466(10) 0.0190(7) 0.0063(7) 0.0062(6) 0.0278(8) C6' 0.0241(9) 0.0239(10) 0.0155(8) 0.0047(8) 0.0019(7) 0.0073(8) C2' 0.0278(10) 0.0227(11) 0.0199(9) 0.0037(8) 0.0012(7) 0.0059(8) C5' 0.0236(9) 0.0263(11) 0.0204(9) 0.0053(8) -0.0004(7) 0.0038(8) C9' 0.0253(10) 0.0176(10) 0.0167(9) -0.0020(7) -0.0001(7) 0.0060(7) C1' 0.0232(9) 0.0221(10) 0.0174(9) 0.0045(8) 0.0004(7) 0.0058(8) C3 0.0232(9) 0.0288(11) 0.0195(9) 0.0045(8) 0.0002(7) 0.0023(8) C3' 0.0291(10) 0.0283(12) 0.0260(10) 0.0056(9) 0.0088(8) 0.0122(8) C2 0.0229(9) 0.0212(10) 0.0249(10) 0.0050(8) 0.0057(7) 0.0040(8) C5 0.0250(10) 0.0280(12) 0.0281(10) 0.0048(9) 0.0058(8) 0.0090(8) C7 0.0379(11) 0.0313(12) 0.0215(10) 0.0026(9) 0.0057(8) 0.0112(9) C4' 0.0209(9) 0.0325(12) 0.0271(10) 0.0107(9) 0.0033(8) 0.0064(8) C6 0.0304(10) 0.0312(12) 0.0212(10) 0.0063(9) 0.0038(8) 0.0083(9) O4 0.0358(9) 0.1119(18) 0.0358(9) 0.0280(10) 0.0036(7) 0.0391(10) C4 0.0227(9) 0.0306(12) 0.0273(10) 0.0076(9) -0.0005(8) 0.0073(8) C8' 0.0276(10) 0.0282(12) 0.0279(10) -0.0068(9) 0.0037(8) -0.0005(8) C1 0.0286(10) 0.0282(12) 0.0229(10) 0.0085(8) 0.0039(8) 0.0100(8) C10' 0.0209(9) 0.0346(12) 0.0252(10) 0.0018(9) 0.0033(8) 0.0016(8) C8 0.0460(13) 0.0442(14) 0.0215(10) 0.0046(10) 0.0073(9) 0.0199(11) O3 0.1005(15) 0.0556(13) 0.0368(9) 0.0221(9) 0.0154(9) 0.0512(11) C9 0.0507(15) 0.0533(16) 0.0188(10) 0.0092(10) 0.0109(9) 0.0350(12) C11' 0.0313(12) 0.0518(16) 0.0533(14) 0.0231(12) 0.0093(10) 0.0000(10) C7' 0.0435(13) 0.0326(13) 0.0384(12) -0.0115(10) 0.0085(10) 0.0081(10) C10 0.054(3) 0.083(5) 0.017(2) -0.024(3) -0.019(2) 0.050(3) C11 0.029(3) 0.083(5) 0.097(5) 0.053(4) -0.009(3) 0.005(3) C10A 0.046(3) 0.077(5) 0.017(3) -0.005(3) -0.012(2) 0.035(3) C11A 0.029(3) 0.048(4) 0.043(3) 0.010(3) 0.002(2) 0.016(2) _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' C6' 1.367(2) . ? O2' C8' 1.429(2) . ? O3' C9' 1.202(2) . ? O1' C2' 1.362(2) . ? O1' C7' 1.432(2) . ? O4' C9' 1.336(2) . ? O4' C10' 1.456(2) . ? O1 C2 1.368(2) . ? O1 C7 1.434(2) . ? O2 C6 1.365(2) . ? O2 C8 1.425(3) . ? C6' C1' 1.391(3) . ? C6' C5' 1.391(3) . ? C2' C3' 1.386(3) . ? C2' C1' 1.392(3) . ? C5' C4' 1.383(3) . ? C9' C1' 1.497(3) . ? C3 C4 1.380(3) . ? C3 C2 1.386(3) . ? C3' C4' 1.384(3) . ? C2 C1 1.391(3) . ? C5 C4 1.382(3) . ? C5 C6 1.389(3) . ? C6 C1 1.390(3) . ? O4 C9 1.336(3) . ? O4 C10 1.486(4) . ? O4 C10A 1.504(4) . ? C1 C9 1.497(3) . ? C10' C11' 1.497(3) . ? O3 C9 1.193(3) . ? C10 C11 1.187(5) . ? C10A C11A 1.214(5) . ? 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 C6' O2' C8' 116.91(14) . . ? C2' O1' C7' 116.82(16) . . ? C9' O4' C10' 117.21(14) . . ? C2 O1 C7 116.71(15) . . ? C6 O2 C8 117.52(15) . . ? O2' C6' C1' 115.06(16) . . ? O2' C6' C5' 124.77(17) . . ? C1' C6' C5' 120.16(17) . . ? O1' C2' C3' 125.07(17) . . ? O1' C2' C1' 114.52(16) . . ? C3' C2' C1' 120.40(18) . . ? C4' C5' C6' 118.71(18) . . ? O3' C9' O4' 124.04(17) . . ? O3' C9' C1' 126.00(18) . . ? O4' C9' C1' 109.96(15) . . ? C6' C1' C2' 119.93(17) . . ? C6' C1' C9' 120.64(16) . . ? C2' C1' C9' 119.42(17) . . ? C4 C3 C2 118.80(17) . . ? C4' C3' C2' 118.66(18) . . ? O1 C2 C3 124.40(17) . . ? O1 C2 C1 115.26(16) . . ? C3 C2 C1 120.33(18) . . ? C4 C5 C6 118.32(18) . . ? C5' C4' C3' 122.11(18) . . ? O2 C6 C5 124.30(18) . . ? O2 C6 C1 115.01(17) . . ? C5 C6 C1 120.69(17) . . ? C9 O4 C10 126.6(4) . . ? C9 O4 C10A 106.5(4) . . ? C10 O4 C10A 26.8(3) . . ? C3 C4 C5 122.24(18) . . ? C6 C1 C2 119.61(17) . . ? C6 C1 C9 119.61(17) . . ? C2 C1 C9 120.75(17) . . ? O4' C10' C11' 106.46(16) . . ? O3 C9 O4 124.5(2) . . ? O3 C9 C1 125.9(2) . . ? O4 C9 C1 109.6(2) . . ? C11 C10 O4 119.2(5) . . ? C11A C10A O4 120.2(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 C8' O2' C6' C1' -179.79(17) . . . . ? C8' O2' C6' C5' 0.4(3) . . . . ? C7' O1' C2' C3' -9.7(3) . . . . ? C7' O1' C2' C1' 170.96(17) . . . . ? O2' C6' C5' C4' -179.97(17) . . . . ? C1' C6' C5' C4' 0.2(3) . . . . ? C10' O4' C9' O3' -3.3(3) . . . . ? C10' O4' C9' C1' 177.05(15) . . . . ? O2' C6' C1' C2' 178.61(16) . . . . ? C5' C6' C1' C2' -1.6(3) . . . . ? O2' C6' C1' C9' -2.6(2) . . . . ? C5' C6' C1' C9' 177.18(16) . . . . ? O1' C2' C1' C6' -178.79(16) . . . . ? C3' C2' C1' C6' 1.8(3) . . . . ? O1' C2' C1' C9' 2.4(2) . . . . ? C3' C2' C1' C9' -176.93(17) . . . . ? O3' C9' C1' C6' 88.6(2) . . . . ? O4' C9' C1' C6' -91.7(2) . . . . ? O3' C9' C1' C2' -92.6(2) . . . . ? O4' C9' C1' C2' 87.1(2) . . . . ? O1' C2' C3' C4' 179.95(18) . . . . ? C1' C2' C3' C4' -0.8(3) . . . . ? C7 O1 C2 C3 -3.6(3) . . . . ? C7 O1 C2 C1 177.27(18) . . . . ? C4 C3 C2 O1 -179.45(18) . . . . ? C4 C3 C2 C1 -0.4(3) . . . . ? C6' C5' C4' C3' 0.9(3) . . . . ? C2' C3' C4' C5' -0.6(3) . . . . ? C8 O2 C6 C5 -6.1(3) . . . . ? C8 O2 C6 C1 173.14(19) . . . . ? C4 C5 C6 O2 178.5(2) . . . . ? C4 C5 C6 C1 -0.7(3) . . . . ? C2 C3 C4 C5 -0.6(3) . . . . ? C6 C5 C4 C3 1.2(3) . . . . ? O2 C6 C1 C2 -179.50(19) . . . . ? C5 C6 C1 C2 -0.2(3) . . . . ? O2 C6 C1 C9 -1.4(3) . . . . ? C5 C6 C1 C9 177.8(2) . . . . ? O1 C2 C1 C6 179.95(18) . . . . ? C3 C2 C1 C6 0.8(3) . . . . ? O1 C2 C1 C9 1.9(3) . . . . ? C3 C2 C1 C9 -177.2(2) . . . . ? C9' O4' C10' C11' 179.83(17) . . . . ? C10 O4 C9 O3 -12.6(4) . . . . ? C10A O4 C9 O3 7.3(4) . . . . ? C10 O4 C9 C1 166.3(3) . . . . ? C10A O4 C9 C1 -173.7(3) . . . . ? C6 C1 C9 O3 88.9(3) . . . . ? C2 C1 C9 O3 -93.1(3) . . . . ? C6 C1 C9 O4 -90.0(2) . . . . ? C2 C1 C9 O4 88.0(2) . . . . ? C9 O4 C10 C11 137.3(7) . . . . ? C10A O4 C10 C11 90.7(9) . . . . ? C9 O4 C10A C11A 122.7(7) . . . . ? C10 O4 C10A C11A -94.9(11) . . . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 0.461 _refine_diff_density_min -0.433 _refine_diff_density_rms 0.049