data_HRVA002 _audit_creation_method SHELXL-97 _publ_requested_journal 'Journal of Medicinal Chemistry' _publ_section_title ; Theoretical investigations and DFT based QSAR model for novel Pt(IV) complexes ; loop_ _publ_author_name _publ_author_address 'Hristo P. Varbanov' ; Institut fuer Anorganische Chemie, Universitaet Wien Waehringer Strasse 42 A-1090 Vienna Austria ; 'Michael A. Jakupec' ; Institut fuer Anorganische Chemie, Universitaet Wien Waehringer Strasse 42 A-1090 Vienna Austria ; 'Alexander Roller' ; Institut fuer Anorganische Chemie, Universitaet Wien Waehringer Strasse 42 A-1090 Vienna Austria ; 'Frank Jensen' ; Department of Chemistry, University of Aarhus Langelandgade 140 8000 Aarhus C Denmark ; 'Markus Galanski' ; Institut fuer Anorganische Chemie, Universitaet Wien Waehringer Strasse 42 A-1090 Vienna Austria ; 'Bernhard K. Keppler' ; Institut fuer Anorganische Chemie, Universitaet Wien Waehringer Strasse 42 A-1090 Vienna Austria ; _chemical_name_systematic ; (OC-6-33)-Dichlorido(ethane-1,2-diamine)bis{(4-methoxy)-4- oxobutanoato}platinum(IV) ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C12 H22 Cl2 N2 O8 Pt' _chemical_formula_sum 'C12 H22 Cl2 N2 O8 Pt' _chemical_formula_weight 588.31 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' 'N' 'N' 0.0061 0.0033 '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' 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Pt' 'Pt' -1.7033 8.3905 '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 _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 8.2185(3) _cell_length_b 10.0375(4) _cell_length_c 12.4165(5) _cell_angle_alpha 67.002(3) _cell_angle_beta 71.136(2) _cell_angle_gamma 84.577(3) _cell_volume 891.63(6) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 8523 _cell_measurement_theta_min 2.62 _cell_measurement_theta_max 29.92 _exptl_crystal_description plate _exptl_crystal_colour colorless _exptl_crystal_size_max 0.10 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.02 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.191 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 568 _exptl_absorpt_coefficient_mu 8.211 _exptl_absorpt_correction_type 'multi-scan' _exptl_absorpt_correction_T_min 0.4940 _exptl_absorpt_correction_T_max 0.8530 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(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_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 34586 _diffrn_reflns_av_R_equivalents 0.0685 _diffrn_reflns_av_sigmaI/netI 0.0431 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 2.62 _diffrn_reflns_theta_max 30.06 _reflns_number_total 5225 _reflns_number_gt 4725 _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^)+(0.0201P)^2^+0.0000P] 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 5225 _refine_ls_number_parameters 226 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0279 _refine_ls_R_factor_gt 0.0234 _refine_ls_wR_factor_ref 0.0486 _refine_ls_wR_factor_gt 0.0473 _refine_ls_goodness_of_fit_ref 0.998 _refine_ls_restrained_S_all 0.998 _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 Pt1 Pt 0.886974(15) 0.509866(13) 0.719478(10) 0.00691(4) Uani 1 1 d . . . Cl1 Cl 0.72225(10) 0.41263(8) 0.64361(6) 0.01140(15) Uani 1 1 d . . . Cl2 Cl 0.64543(10) 0.61636(9) 0.80449(7) 0.01393(15) Uani 1 1 d . . . O1 O 0.9321(3) 0.6799(2) 0.55509(19) 0.0101(4) Uani 1 1 d . . . O2 O 1.1290(3) 0.8127(3) 0.5671(2) 0.0149(5) Uani 1 1 d . . . O3 O 1.1003(3) 1.1468(3) 0.1604(2) 0.0165(5) Uani 1 1 d . . . O4 O 0.8391(3) 0.3196(2) 0.86267(19) 0.0115(4) Uani 1 1 d . . . O5 O 0.8421(3) 0.3930(3) 1.01308(19) 0.0150(5) Uani 1 1 d . . . O6 O 0.7439(3) -0.1381(3) 1.2495(2) 0.0161(5) Uani 1 1 d . . . N1 N 1.1102(3) 0.4183(3) 0.6519(2) 0.0098(5) Uani 1 1 d . . . H10A H 1.1026 0.3198 0.6958 0.012 Uiso 1 1 calc R . . H10B H 1.1270 0.4345 0.5708 0.012 Uiso 1 1 calc R . . N2 N 1.0364(3) 0.5854(3) 0.7875(2) 0.0108(5) Uani 1 1 d . . . H20A H 1.0624 0.6825 0.7417 0.013 Uiso 1 1 calc R . . H20B H 0.9779 0.5739 0.8676 0.013 Uiso 1 1 calc R . . O7 O 1.3785(3) 1.0942(3) 0.09956(19) 0.0151(5) Uani 1 1 d . . . O8 O 0.5918(3) -0.0513(2) 1.39281(19) 0.0137(5) Uani 1 1 d . . . C1 C 1.2575(4) 0.4826(4) 0.6620(3) 0.0123(6) Uani 1 1 d . . . H1A H 1.2955 0.5767 0.5923 0.015 Uiso 1 1 calc R . . H1B H 1.3555 0.4172 0.6603 0.015 Uiso 1 1 calc R . . C2 C 1.1976(4) 0.5038(4) 0.7822(3) 0.0121(6) Uani 1 1 d . . . H2A H 1.1760 0.4088 0.8521 0.015 Uiso 1 1 calc R . . H2B H 1.2868 0.5587 0.7874 0.015 Uiso 1 1 calc R . . C3 C 1.0417(4) 0.7903(3) 0.5121(3) 0.0110(6) Uani 1 1 d . . . C4 C 1.0477(4) 0.8952(3) 0.3836(3) 0.0121(6) Uani 1 1 d . . . H4A H 0.9594 0.9683 0.3901 0.014 Uiso 1 1 calc R . . H4B H 1.0190 0.8415 0.3396 0.014 Uiso 1 1 calc R . . C5 C 1.2229(4) 0.9722(4) 0.3087(3) 0.0134(6) Uani 1 1 d . . . H5A H 1.2539 1.0231 0.3538 0.016 Uiso 1 1 calc R . . H5B H 1.3108 0.8996 0.2989 0.016 Uiso 1 1 calc R . . C6 C 1.2234(4) 1.0798(3) 0.1836(3) 0.0115(6) Uani 1 1 d . . . C7 C 1.3935(5) 1.2032(4) -0.0216(3) 0.0199(8) Uani 1 1 d . . . H7A H 1.3121 1.1790 -0.0547 0.030 Uiso 1 1 calc R . . H7B H 1.5110 1.2066 -0.0765 0.030 Uiso 1 1 calc R . . H7C H 1.3674 1.2979 -0.0158 0.030 Uiso 1 1 calc R . . C8 C 0.8255(4) 0.3003(4) 0.9769(3) 0.0111(6) Uani 1 1 d . . . C9 C 0.7940(4) 0.1406(3) 1.0596(3) 0.0115(6) Uani 1 1 d . . . H9A H 0.7202 0.0955 1.0330 0.014 Uiso 1 1 calc R . . H9B H 0.9051 0.0917 1.0512 0.014 Uiso 1 1 calc R . . C10 C 0.7076(4) 0.1193(3) 1.1937(3) 0.0114(6) Uani 1 1 d . . . H10C H 0.7775 0.1708 1.2181 0.014 Uiso 1 1 calc R . . H10D H 0.5933 0.1629 1.2026 0.014 Uiso 1 1 calc R . . C11 C 0.6859(4) -0.0366(4) 1.2782(3) 0.0108(6) Uani 1 1 d . . . C12 C 0.5585(4) -0.1967(4) 1.4849(3) 0.0178(7) Uani 1 1 d . . . H12A H 0.5179 -0.2587 1.4536 0.027 Uiso 1 1 calc R . . H12B H 0.4704 -0.1958 1.5599 0.027 Uiso 1 1 calc R . . H12C H 0.6647 -0.2345 1.5038 0.027 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 Pt1 0.00714(6) 0.00633(6) 0.00671(5) -0.00202(4) -0.00202(4) 0.00022(4) Cl1 0.0117(4) 0.0122(4) 0.0108(3) -0.0041(3) -0.0041(3) -0.0014(3) Cl2 0.0117(4) 0.0150(4) 0.0158(4) -0.0082(3) -0.0032(3) 0.0034(3) O1 0.0101(11) 0.0071(11) 0.0104(10) -0.0006(8) -0.0031(8) -0.0003(8) O2 0.0167(12) 0.0150(12) 0.0129(11) -0.0022(9) -0.0069(9) -0.0040(10) O3 0.0142(12) 0.0169(13) 0.0160(11) -0.0028(10) -0.0064(9) 0.0023(10) O4 0.0145(11) 0.0089(11) 0.0101(10) -0.0031(9) -0.0028(9) -0.0016(9) O5 0.0218(13) 0.0136(12) 0.0105(10) -0.0042(9) -0.0057(9) -0.0021(10) O6 0.0217(13) 0.0121(12) 0.0140(11) -0.0050(9) -0.0057(10) 0.0039(10) N1 0.0080(13) 0.0116(13) 0.0090(12) -0.0035(10) -0.0021(10) -0.0001(10) N2 0.0131(13) 0.0129(14) 0.0075(11) -0.0034(10) -0.0045(10) -0.0020(11) O7 0.0138(12) 0.0167(12) 0.0091(10) -0.0009(9) -0.0020(9) 0.0021(9) O8 0.0160(12) 0.0115(12) 0.0079(10) -0.0012(9) 0.0006(9) -0.0003(9) C1 0.0066(14) 0.0124(16) 0.0158(15) -0.0048(13) -0.0009(12) -0.0018(12) C2 0.0099(15) 0.0157(16) 0.0126(14) -0.0060(13) -0.0060(12) 0.0035(12) C3 0.0110(15) 0.0086(15) 0.0139(14) -0.0055(12) -0.0032(12) 0.0017(12) C4 0.0109(15) 0.0072(15) 0.0152(15) -0.0003(12) -0.0047(12) -0.0020(12) C5 0.0114(16) 0.0121(16) 0.0118(14) 0.0000(12) -0.0019(12) -0.0039(12) C6 0.0120(16) 0.0105(15) 0.0127(14) -0.0038(12) -0.0052(12) -0.0005(12) C7 0.0212(19) 0.0195(19) 0.0114(15) 0.0015(14) -0.0047(14) 0.0006(15) C8 0.0084(15) 0.0118(15) 0.0105(14) -0.0016(12) -0.0025(11) -0.0015(12) C9 0.0163(16) 0.0089(15) 0.0080(13) -0.0007(12) -0.0051(12) -0.0004(12) C10 0.0131(16) 0.0072(15) 0.0111(14) -0.0025(12) -0.0013(12) -0.0005(12) C11 0.0080(15) 0.0124(16) 0.0114(14) -0.0028(12) -0.0041(11) -0.0009(12) C12 0.0172(17) 0.0145(17) 0.0145(15) 0.0018(13) -0.0044(13) -0.0008(14) _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 Pt1 O4 2.000(2) . ? Pt1 O1 2.031(2) . ? Pt1 N2 2.036(2) . ? Pt1 N1 2.050(3) . ? Pt1 Cl2 2.3072(8) . ? Pt1 Cl1 2.3378(7) . ? O1 C3 1.319(4) . ? O2 C3 1.224(4) . ? O3 C6 1.211(4) . ? O4 C8 1.322(4) . ? O5 C8 1.215(4) . ? O6 C11 1.215(4) . ? N1 C1 1.486(4) . ? N1 H10A 0.9200 . ? N1 H10B 0.9200 . ? N2 C2 1.487(4) . ? N2 H20A 0.9200 . ? N2 H20B 0.9200 . ? O7 C6 1.338(4) . ? O7 C7 1.448(4) . ? O8 C11 1.339(4) . ? O8 C12 1.443(4) . ? C1 C2 1.505(4) . ? C1 H1A 0.9900 . ? C1 H1B 0.9900 . ? C2 H2A 0.9900 . ? C2 H2B 0.9900 . ? C3 C4 1.518(4) . ? C4 C5 1.522(4) . ? C4 H4A 0.9900 . ? C4 H4B 0.9900 . ? C5 C6 1.506(4) . ? C5 H5A 0.9900 . ? C5 H5B 0.9900 . ? C7 H7A 0.9800 . ? C7 H7B 0.9800 . ? C7 H7C 0.9800 . ? C8 C9 1.520(4) . ? C9 C10 1.519(4) . ? C9 H9A 0.9900 . ? C9 H9B 0.9900 . ? C10 C11 1.494(4) . ? C10 H10C 0.9900 . ? C10 H10D 0.9900 . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 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 O4 Pt1 O1 168.76(9) . . ? O4 Pt1 N2 92.60(10) . . ? O1 Pt1 N2 96.93(10) . . ? O4 Pt1 N1 84.50(10) . . ? O1 Pt1 N1 90.68(9) . . ? N2 Pt1 N1 83.28(10) . . ? O4 Pt1 Cl2 94.78(7) . . ? O1 Pt1 Cl2 90.75(6) . . ? N2 Pt1 Cl2 92.59(8) . . ? N1 Pt1 Cl2 175.77(7) . . ? O4 Pt1 Cl1 85.48(6) . . ? O1 Pt1 Cl1 84.78(6) . . ? N2 Pt1 Cl1 177.24(8) . . ? N1 Pt1 Cl1 94.55(7) . . ? Cl2 Pt1 Cl1 89.55(3) . . ? C3 O1 Pt1 126.74(19) . . ? C8 O4 Pt1 125.3(2) . . ? C1 N1 Pt1 109.51(19) . . ? C1 N1 H10A 109.8 . . ? Pt1 N1 H10A 109.8 . . ? C1 N1 H10B 109.8 . . ? Pt1 N1 H10B 109.8 . . ? H10A N1 H10B 108.2 . . ? C2 N2 Pt1 109.23(19) . . ? C2 N2 H20A 109.8 . . ? Pt1 N2 H20A 109.8 . . ? C2 N2 H20B 109.8 . . ? Pt1 N2 H20B 109.8 . . ? H20A N2 H20B 108.3 . . ? C6 O7 C7 115.2(3) . . ? C11 O8 C12 116.9(3) . . ? N1 C1 C2 107.6(2) . . ? N1 C1 H1A 110.2 . . ? C2 C1 H1A 110.2 . . ? N1 C1 H1B 110.2 . . ? C2 C1 H1B 110.2 . . ? H1A C1 H1B 108.5 . . ? N2 C2 C1 108.0(2) . . ? N2 C2 H2A 110.1 . . ? C1 C2 H2A 110.1 . . ? N2 C2 H2B 110.1 . . ? C1 C2 H2B 110.1 . . ? H2A C2 H2B 108.4 . . ? O2 C3 O1 126.0(3) . . ? O2 C3 C4 121.2(3) . . ? O1 C3 C4 112.8(3) . . ? C3 C4 C5 112.7(3) . . ? C3 C4 H4A 109.0 . . ? C5 C4 H4A 109.0 . . ? C3 C4 H4B 109.0 . . ? C5 C4 H4B 109.0 . . ? H4A C4 H4B 107.8 . . ? C6 C5 C4 111.7(3) . . ? C6 C5 H5A 109.3 . . ? C4 C5 H5A 109.3 . . ? C6 C5 H5B 109.3 . . ? C4 C5 H5B 109.3 . . ? H5A C5 H5B 107.9 . . ? O3 C6 O7 123.4(3) . . ? O3 C6 C5 124.9(3) . . ? O7 C6 C5 111.6(3) . . ? O7 C7 H7A 109.5 . . ? O7 C7 H7B 109.5 . . ? H7A C7 H7B 109.5 . . ? O7 C7 H7C 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? O5 C8 O4 126.5(3) . . ? O5 C8 C9 123.1(3) . . ? O4 C8 C9 110.3(3) . . ? C10 C9 C8 111.5(3) . . ? C10 C9 H9A 109.3 . . ? C8 C9 H9A 109.3 . . ? C10 C9 H9B 109.3 . . ? C8 C9 H9B 109.3 . . ? H9A C9 H9B 108.0 . . ? C11 C10 C9 112.7(3) . . ? C11 C10 H10C 109.1 . . ? C9 C10 H10C 109.1 . . ? C11 C10 H10D 109.1 . . ? C9 C10 H10D 109.1 . . ? H10C C10 H10D 107.8 . . ? O6 C11 O8 123.4(3) . . ? O6 C11 C10 126.0(3) . . ? O8 C11 C10 110.6(3) . . ? O8 C12 H12A 109.5 . . ? O8 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? O8 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 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 O4 Pt1 O1 C3 -141.6(4) . . . . ? N2 Pt1 O1 C3 6.2(3) . . . . ? N1 Pt1 O1 C3 -77.1(3) . . . . ? Cl2 Pt1 O1 C3 98.9(2) . . . . ? Cl1 Pt1 O1 C3 -171.6(2) . . . . ? O1 Pt1 O4 C8 -179.1(4) . . . . ? N2 Pt1 O4 C8 33.0(2) . . . . ? N1 Pt1 O4 C8 116.0(2) . . . . ? Cl2 Pt1 O4 C8 -59.8(2) . . . . ? Cl1 Pt1 O4 C8 -149.0(2) . . . . ? O4 Pt1 N1 C1 -106.4(2) . . . . ? O1 Pt1 N1 C1 83.75(19) . . . . ? N2 Pt1 N1 C1 -13.15(19) . . . . ? Cl1 Pt1 N1 C1 168.57(18) . . . . ? O4 Pt1 N2 C2 68.9(2) . . . . ? O1 Pt1 N2 C2 -105.15(19) . . . . ? N1 Pt1 N2 C2 -15.28(19) . . . . ? Cl2 Pt1 N2 C2 163.78(18) . . . . ? Pt1 N1 C1 C2 38.6(3) . . . . ? Pt1 N2 C2 C1 40.6(3) . . . . ? N1 C1 C2 N2 -52.1(3) . . . . ? Pt1 O1 C3 O2 -4.0(5) . . . . ? Pt1 O1 C3 C4 177.72(19) . . . . ? O2 C3 C4 C5 31.3(4) . . . . ? O1 C3 C4 C5 -150.3(3) . . . . ? C3 C4 C5 C6 -177.7(3) . . . . ? C7 O7 C6 O3 3.5(5) . . . . ? C7 O7 C6 C5 -175.9(3) . . . . ? C4 C5 C6 O3 31.2(5) . . . . ? C4 C5 C6 O7 -149.5(3) . . . . ? Pt1 O4 C8 O5 -1.2(5) . . . . ? Pt1 O4 C8 C9 -178.31(19) . . . . ? O5 C8 C9 C10 25.9(4) . . . . ? O4 C8 C9 C10 -156.8(3) . . . . ? C8 C9 C10 C11 -176.1(3) . . . . ? C12 O8 C11 O6 -0.5(4) . . . . ? C12 O8 C11 C10 179.5(3) . . . . ? C9 C10 C11 O6 7.2(5) . . . . ? C9 C10 C11 O8 -172.7(3) . . . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 30.06 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 1.033 _refine_diff_density_min -1.594 _refine_diff_density_rms 0.170