#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2013778.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2013778 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2004 _journal_volume 60 _journal_page_first o208 _journal_page_last o210 _publ_section_title ; A pair of epimeric 13-hydroxy-2,3,6,7-tetramethoxy-8b,11,12,12a,13,13a-hexahydro- 9H-9a-azacyclopenta[b]triphenylene-10-ones ; loop_ _publ_author_name 'Nygren, Cara' 'Chen, Tianniu' 'Zhong, Sanbao' 'Kaczmarek, Conrad' 'Turner, John F. C.' 'Baker, David C.' _chemical_formula_moiety 'C24 H27 N O6' _chemical_formula_sum 'C24 H27 N O6' _chemical_formula_iupac 'C24 H27 N O6' _chemical_formula_weight 425.47 _symmetry_cell_setting 'Orthorhombic' _symmetry_space_group_name_H-M 'P 21 21 21' _symmetry_space_group_name_Hall 'P 2ac 2ab' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' _cell_length_a 13.0534(16) _cell_length_b 14.9664(18) _cell_length_c 21.356(3) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 4172.1(9) _cell_formula_units_Z 8 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.355 _diffrn_ambient_temperature 293(2) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol C1 -0.38698(16) 0.6461(2) 0.10355(14) 0.0729(8) Uani d . 1 . . C H1A -0.3781 0.6981 0.1293 0.109 Uiso calc R 1 . . H H1B -0.4513 0.6183 0.1132 0.109 Uiso calc R 1 . . H H1C -0.3861 0.6634 0.0603 0.109 Uiso calc R 1 . . H C2 -0.08087(18) 0.40862(17) 0.14478(11) 0.0581(6) Uani d . 1 . . C H2A -0.0294 0.4047 0.1128 0.087 Uiso calc R 1 . . H H2B -0.1106 0.3507 0.1514 0.087 Uiso calc R 1 . . H H2C -0.0503 0.4292 0.1830 0.087 Uiso calc R 1 . . H C3 -0.20793(13) 0.61648(16) 0.10554(9) 0.0450(5) Uani d . 1 . . C C4 -0.12901(15) 0.55531(14) 0.11359(10) 0.0457(5) Uani d . 1 . . C C5 -0.02846(14) 0.58458(14) 0.10897(9) 0.0410(4) Uani d . 1 . . C H5 0.0246 0.5445 0.1162 0.049 Uiso calc R 1 . . H C6 -0.00527(13) 0.67289(13) 0.09364(8) 0.0361(4) Uani d . 1 . . C C7 0.10248(13) 0.70448(13) 0.08994(8) 0.0338(4) Uani d . 1 . . C C8 0.18466(13) 0.64392(13) 0.09112(8) 0.0357(4) Uani d . 1 . . C H8 0.1711 0.5829 0.0917 0.043 Uiso calc R 1 . . H C9 0.28480(13) 0.67271(13) 0.09138(8) 0.0335(4) Uani d . 1 . . C C10 0.35058(15) 0.52462(14) 0.10445(10) 0.0468(5) Uani d . 1 . . C H10A 0.3115 0.5169 0.1421 0.070 Uiso calc R 1 . . H H10B 0.4149 0.4941 0.1084 0.070 Uiso calc R 1 . . H H10C 0.3132 0.5004 0.0696 0.070 Uiso calc R 1 . . H C11 0.30628(13) 0.76456(13) 0.08704(8) 0.0351(4) Uani d . 1 . . C C12 0.43643(15) 0.87549(15) 0.07236(11) 0.0503(5) Uani d . 1 . . C H12A 0.4059 0.8924 0.0332 0.075 Uiso calc R 1 . . H H12B 0.5096 0.8799 0.0691 0.075 Uiso calc R 1 . . H H12C 0.4125 0.9146 0.1049 0.075 Uiso calc R 1 . . H C13 0.22633(14) 0.82430(13) 0.08444(8) 0.0368(4) Uani d . 1 . . C H13 0.2404 0.8851 0.0813 0.044 Uiso calc R 1 . . H C14 0.12380(13) 0.79549(13) 0.08639(8) 0.0346(4) Uani d . 1 . . C C15 0.03773(13) 0.86356(13) 0.08722(8) 0.0364(4) Uani d . 1 . . C H15 0.0598 0.9136 0.0609 0.044 Uiso calc R 1 . . H C16 -0.05984(13) 0.82460(14) 0.05676(8) 0.0379(4) Uani d . 1 . . C H16 -0.0439 0.8168 0.0122 0.046 Uiso calc R 1 . . H C17 -0.08515(13) 0.73258(14) 0.08162(8) 0.0374(4) Uani d . 1 . . C C18 -0.18580(14) 0.70331(15) 0.08866(9) 0.0429(4) Uani d . 1 . . C H18 -0.2393 0.7432 0.0818 0.051 Uiso calc R 1 . . H C19 0.01858(13) 0.90181(13) 0.15334(9) 0.0377(4) Uani d . 1 . . C H19 0.0796 0.9352 0.1663 0.045 Uiso calc R 1 . . H C20 -0.07248(15) 0.96574(14) 0.15272(10) 0.0440(5) Uani d . 1 . . C H20 -0.0539 1.0194 0.1290 0.053 Uiso calc R 1 . . H C21 -0.14634(15) 0.89314(15) 0.05988(9) 0.0439(5) Uani d . 1 . . C H21A -0.1301 0.9435 0.0330 0.053 Uiso calc R 1 . . H H21B -0.2093 0.8663 0.0448 0.053 Uiso calc R 1 . . H C22 -0.11493(17) 0.99393(18) 0.21682(11) 0.0600(6) Uani d . 1 . . C H22A -0.0661 0.9805 0.2498 0.072 Uiso calc R 1 . . H H22B -0.1296 1.0575 0.2175 0.072 Uiso calc R 1 . . H C23 -0.2124(2) 0.94022(18) 0.22547(11) 0.0631(6) Uani d . 1 . . C H23A -0.2008 0.8906 0.2538 0.076 Uiso calc R 1 . . H H23B -0.2665 0.9775 0.2423 0.076 Uiso calc R 1 . . H C24 -0.24051(16) 0.90671(15) 0.16120(10) 0.0503(5) Uani d . 1 . . C C25 0.12520(18) 0.6868(2) 0.44443(15) 0.0762(8) Uani d . 1 . . C H25A 0.1520 0.7465 0.4456 0.114 Uiso calc R 1 . . H H25B 0.0614 0.6847 0.4668 0.114 Uiso calc R 1 . . H H25C 0.1141 0.6693 0.4017 0.114 Uiso calc R 1 . . H C26 0.3180(2) 0.66777(19) 0.58921(12) 0.0718(7) Uani d . 1 . . C H26A 0.3681 0.7144 0.5853 0.108 Uiso calc R 1 . . H H26B 0.3104 0.6521 0.6325 0.108 Uiso calc R 1 . . H H26C 0.2536 0.6883 0.5731 0.108 Uiso calc R 1 . . H C27 0.29411(15) 0.62605(14) 0.44984(10) 0.0460(5) Uani d . 1 . . C C28 0.37175(15) 0.60827(14) 0.49247(10) 0.0438(5) Uani d . 1 . . C C29 0.47152(15) 0.60509(14) 0.47247(9) 0.0424(4) Uani d . 1 . . C H29 0.5228 0.5941 0.5017 0.051 Uiso calc R 1 . . H C30 0.49892(14) 0.61766(13) 0.41009(9) 0.0386(4) Uani d . 1 . . C C31 0.60741(14) 0.61966(13) 0.38919(9) 0.0379(4) Uani d . 1 . . C C32 0.68862(15) 0.59450(14) 0.42873(9) 0.0413(4) Uani d . 1 . . C H32 0.6739 0.5725 0.4684 0.050 Uiso calc R 1 . . H C33 0.78939(14) 0.60151(13) 0.41027(9) 0.0410(4) Uani d . 1 . . C C34 0.8546(2) 0.5721(3) 0.51190(12) 0.0870(10) Uani d . 1 . . C H34A 0.8167 0.6224 0.5275 0.130 Uiso calc R 1 . . H H34B 0.9190 0.5682 0.5334 0.130 Uiso calc R 1 . . H H34C 0.8161 0.5184 0.5189 0.130 Uiso calc R 1 . . H C35 0.81271(14) 0.63127(14) 0.34954(10) 0.0421(4) Uani d . 1 . . C C36 0.93900(18) 0.6768(2) 0.27640(13) 0.0731(8) Uani d . 1 . . C H36A 0.9139 0.6402 0.2428 0.110 Uiso calc R 1 . . H H36B 1.0120 0.6827 0.2729 0.110 Uiso calc R 1 . . H H36C 0.9079 0.7349 0.2741 0.110 Uiso calc R 1 . . H C37 0.73366(15) 0.65526(14) 0.31023(9) 0.0444(5) Uani d . 1 . . C H37 0.7486 0.6746 0.2699 0.053 Uiso calc R 1 . . H C38 0.63171(14) 0.65119(14) 0.32969(8) 0.0412(4) Uani d . 1 . . C C39 0.54856(14) 0.68634(15) 0.28707(9) 0.0455(5) Uani d . 1 . . C H39 0.5706 0.6741 0.2441 0.055 Uiso calc R 1 . . H C40 0.44783(14) 0.63474(14) 0.29714(9) 0.0419(4) Uani d . 1 . . C H40 0.4616 0.5728 0.2849 0.050 Uiso calc R 1 . . H C41 0.41947(14) 0.63212(13) 0.36641(9) 0.0385(4) Uani d . 1 . . C C42 0.31890(15) 0.63767(14) 0.38729(10) 0.0455(5) Uani d . 1 . . C H42 0.2670 0.6495 0.3586 0.055 Uiso calc R 1 . . H C43 0.53451(16) 0.78797(15) 0.29227(10) 0.0498(5) Uani d . 1 . . C H43 0.5988 0.8156 0.2787 0.060 Uiso calc R 1 . . H C44 0.45112(16) 0.81881(16) 0.24687(11) 0.0523(5) Uani d . 1 . . C H44 0.4756 0.8111 0.2038 0.063 Uiso calc R 1 . . H C45 0.36677(16) 0.66932(14) 0.25197(10) 0.0469(5) Uani d . 1 . . C H45A 0.3847 0.6522 0.2096 0.056 Uiso calc R 1 . . H H45B 0.3011 0.6426 0.2620 0.056 Uiso calc R 1 . . H C46 0.4113(2) 0.91385(18) 0.25493(15) 0.0728(8) Uani d . 1 . . C H46A 0.4259 0.9358 0.2968 0.087 Uiso calc R 1 . . H H46B 0.4429 0.9536 0.2247 0.087 Uiso calc R 1 . . H C47 0.29618(18) 0.90797(16) 0.24401(12) 0.0595(6) Uani d . 1 . . C H47A 0.2593 0.9432 0.2748 0.071 Uiso calc R 1 . . H H47B 0.2786 0.9293 0.2025 0.071 Uiso calc R 1 . . H C48 0.27091(16) 0.81063(15) 0.25066(9) 0.0458(5) Uani d . 1 . . C N1 -0.16062(12) 0.92395(12) 0.12327(7) 0.0421(4) Uani d . 1 . . N N2 0.35887(12) 0.76510(12) 0.25583(7) 0.0439(4) Uani d . 1 . . N O1 -0.30562(11) 0.58452(12) 0.11522(8) 0.0637(5) Uani d . 1 . . O O2 -0.15729(11) 0.46877(11) 0.12600(9) 0.0654(5) Uani d . 1 . . O O3 0.36857(9) 0.61711(9) 0.09430(6) 0.0390(3) Uani d . 1 . . O O4 0.40874(9) 0.78597(9) 0.08694(7) 0.0435(3) Uani d . 1 . . O O5 -0.00081(10) 0.83453(9) 0.19847(6) 0.0439(3) Uani d . 1 . . O H5A 0.0536 0.8174 0.2135 0.050 Uiso calc . 1 . . H O6 -0.32067(13) 0.87013(14) 0.14628(10) 0.0756(5) Uani d . 1 . . O O7 0.19539(11) 0.62821(13) 0.47251(8) 0.0686(5) Uani d . 1 . . O O8 0.35066(11) 0.59153(10) 0.55475(7) 0.0510(4) Uani d . 1 . . O O9 0.87204(10) 0.58299(12) 0.44724(7) 0.0546(4) Uani d . 1 . . O O10 0.91417(10) 0.63643(11) 0.33464(7) 0.0543(4) Uani d . 1 . . O O11 0.51549(13) 0.81767(11) 0.35438(7) 0.0601(4) Uani d . 1 . . O H11 0.4692 0.7879 0.3698 0.050 Uiso calc . 1 . . H O12 0.18543(11) 0.77607(11) 0.25114(7) 0.0575(4) Uani d . 1 . . O loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 C1 0.0214(10) 0.099(2) 0.0983(19) -0.0018(12) 0.0010(11) -0.0131(17) C2 0.0551(14) 0.0567(14) 0.0627(13) -0.0126(12) 0.0038(11) 0.0094(11) C3 0.0212(9) 0.0612(14) 0.0528(11) -0.0070(9) 0.0000(8) -0.0084(10) C4 0.0323(10) 0.0492(12) 0.0555(11) -0.0088(9) -0.0001(9) 0.0017(9) C5 0.0250(9) 0.0452(11) 0.0528(10) -0.0002(8) -0.0001(8) 0.0026(9) C6 0.0226(8) 0.0457(11) 0.0400(9) -0.0020(8) -0.0008(7) -0.0008(8) C7 0.0236(8) 0.0413(10) 0.0366(8) -0.0006(7) 0.0007(7) 0.0014(8) C8 0.0251(8) 0.0384(10) 0.0434(9) -0.0020(7) 0.0018(7) 0.0006(8) C9 0.0246(8) 0.0418(10) 0.0341(8) 0.0016(7) 0.0004(7) -0.0007(8) C10 0.0360(10) 0.0439(12) 0.0607(12) 0.0031(9) -0.0007(9) 0.0026(9) C11 0.0223(8) 0.0459(11) 0.0372(8) -0.0047(7) 0.0026(7) -0.0024(8) C12 0.0330(10) 0.0484(12) 0.0696(13) -0.0100(9) 0.0052(9) 0.0019(10) C13 0.0303(9) 0.0362(10) 0.0438(9) -0.0045(8) 0.0030(8) 0.0008(8) C14 0.0247(8) 0.0423(10) 0.0367(8) 0.0013(7) 0.0027(7) 0.0026(8) C15 0.0266(9) 0.0399(10) 0.0429(9) 0.0019(8) 0.0010(7) 0.0070(8) C16 0.0279(9) 0.0493(11) 0.0365(8) 0.0064(8) -0.0011(7) 0.0008(8) C17 0.0270(9) 0.0485(11) 0.0368(8) 0.0014(8) -0.0022(7) -0.0036(8) C18 0.0249(9) 0.0546(13) 0.0492(10) 0.0027(9) -0.0039(8) -0.0065(10) C19 0.0258(9) 0.0397(10) 0.0476(10) 0.0006(8) -0.0039(7) -0.0006(8) C20 0.0341(10) 0.0425(11) 0.0554(11) 0.0045(9) -0.0056(9) -0.0018(9) C21 0.0337(10) 0.0547(13) 0.0434(10) 0.0090(9) -0.0082(8) 0.0034(9) C22 0.0467(13) 0.0686(16) 0.0649(13) 0.0168(12) -0.0095(11) -0.0198(12) C23 0.0658(16) 0.0648(16) 0.0587(13) 0.0116(13) 0.0137(12) -0.0065(11) C24 0.0375(11) 0.0511(13) 0.0622(12) 0.0091(10) 0.0049(9) -0.0051(10) C25 0.0385(13) 0.086(2) 0.105(2) 0.0141(13) 0.0020(14) 0.0031(17) C26 0.0776(18) 0.0694(17) 0.0683(15) 0.0112(15) 0.0131(14) -0.0075(14) C27 0.0317(10) 0.0430(11) 0.0635(12) -0.0003(9) 0.0077(9) 0.0036(10) C28 0.0401(11) 0.0385(11) 0.0527(11) -0.0022(9) 0.0077(9) 0.0049(9) C29 0.0340(10) 0.0449(12) 0.0484(10) -0.0002(9) -0.0003(8) 0.0043(8) C30 0.0311(9) 0.0379(10) 0.0468(10) 0.0006(8) 0.0004(8) 0.0019(8) C31 0.0301(9) 0.0401(11) 0.0435(9) 0.0015(8) 0.0014(7) 0.0000(8) C32 0.0335(10) 0.0455(11) 0.0449(10) 0.0006(9) 0.0004(8) 0.0075(8) C33 0.0327(10) 0.0390(10) 0.0515(10) 0.0033(8) -0.0026(8) 0.0061(9) C34 0.0557(15) 0.148(3) 0.0571(14) 0.0225(18) -0.0097(12) 0.0239(17) C35 0.0315(10) 0.0406(11) 0.0542(11) 0.0028(8) 0.0055(8) 0.0033(9) C36 0.0428(13) 0.099(2) 0.0777(16) 0.0114(14) 0.0183(11) 0.0373(15) C37 0.0348(10) 0.0557(13) 0.0426(9) 0.0060(9) 0.0043(8) 0.0061(9) C38 0.0303(10) 0.0512(12) 0.0420(9) 0.0037(9) 0.0004(8) 0.0000(8) C39 0.0317(10) 0.0649(14) 0.0399(9) 0.0044(10) 0.0003(8) 0.0019(9) C40 0.0354(10) 0.0429(11) 0.0476(10) 0.0039(9) -0.0061(8) -0.0047(9) C41 0.0310(9) 0.0345(10) 0.0501(10) -0.0014(8) -0.0019(8) -0.0013(8) C42 0.0300(9) 0.0465(12) 0.0600(12) -0.0012(9) -0.0050(9) 0.0037(10) C43 0.0338(10) 0.0624(14) 0.0534(11) -0.0101(10) -0.0049(9) 0.0135(10) C44 0.0378(11) 0.0618(14) 0.0573(12) -0.0065(10) -0.0060(10) 0.0162(11) C45 0.0398(11) 0.0514(12) 0.0494(10) 0.0008(10) -0.0098(9) -0.0061(9) C46 0.0626(16) 0.0509(15) 0.105(2) -0.0100(13) -0.0250(15) 0.0240(15) C47 0.0544(14) 0.0568(15) 0.0674(14) 0.0093(12) 0.0008(11) 0.0082(12) C48 0.0388(11) 0.0581(13) 0.0405(9) 0.0054(10) -0.0007(8) 0.0027(9) N1 0.0289(8) 0.0509(10) 0.0467(8) 0.0078(7) -0.0052(7) -0.0009(7) N2 0.0324(9) 0.0492(10) 0.0501(9) 0.0000(8) -0.0060(7) 0.0039(8) O1 0.0230(7) 0.0739(11) 0.0942(12) -0.0110(7) 0.0026(7) -0.0056(10) O2 0.0366(8) 0.0562(10) 0.1036(13) -0.0128(7) -0.0026(8) 0.0136(9) O3 0.0234(6) 0.0404(7) 0.0530(7) 0.0007(5) 0.0014(5) 0.0005(6) O4 0.0228(6) 0.0427(8) 0.0651(8) -0.0053(5) 0.0027(6) 0.0000(7) O5 0.0326(7) 0.0552(8) 0.0437(7) 0.0053(6) -0.0018(5) 0.0065(6) O6 0.0383(9) 0.0897(14) 0.0987(13) -0.0076(9) 0.0125(9) -0.0221(11) O7 0.0326(8) 0.0861(13) 0.0870(12) 0.0080(8) 0.0144(8) 0.0225(10) O8 0.0469(8) 0.0520(9) 0.0542(8) 0.0052(7) 0.0150(7) 0.0079(7) O9 0.0341(7) 0.0741(11) 0.0557(8) 0.0064(7) -0.0049(6) 0.0161(8) O10 0.0307(7) 0.0695(10) 0.0626(9) 0.0063(7) 0.0083(6) 0.0177(8) O11 0.0635(10) 0.0515(9) 0.0654(9) -0.0106(8) -0.0102(8) 0.0023(7) O12 0.0321(7) 0.0686(11) 0.0716(10) 0.0047(8) -0.0008(7) 0.0020(8) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag C1 O1 . 1.428(3) ? C1 H1A . 0.9600 ? C1 H1B . 0.9600 ? C1 H1C . 0.9600 ? C2 O2 . 1.402(3) ? C2 H2A . 0.9600 ? C2 H2B . 0.9600 ? C2 H2C . 0.9600 ? C3 O1 . 1.378(2) ? C3 C18 . 1.379(3) ? C3 C4 . 1.389(3) ? C4 O2 . 1.373(3) ? C4 C5 . 1.387(3) ? C5 C6 . 1.395(3) ? C5 H5 . 0.9300 ? C6 C17 . 1.397(3) ? C6 C7 . 1.486(2) ? C7 C14 . 1.392(3) ? C7 C8 . 1.405(2) ? C8 C9 . 1.376(2) ? C8 H8 . 0.9300 ? C9 O3 . 1.375(2) ? C9 C11 . 1.406(3) ? C10 O3 . 1.421(2) ? C10 H10A . 0.9600 ? C10 H10B . 0.9600 ? C10 H10C . 0.9600 ? C11 O4 . 1.375(2) ? C11 C13 . 1.375(3) ? C12 O4 . 1.422(3) ? C12 H12A . 0.9600 ? C12 H12B . 0.9600 ? C12 H12C . 0.9600 ? C13 C14 . 1.407(2) ? C13 H13 . 0.9300 ? C14 C15 . 1.517(2) ? C15 C19 . 1.544(3) yes C15 C16 . 1.544(3) ? C15 H15 . 0.9800 ? C16 C17 . 1.512(3) ? C16 C21 . 1.527(3) ? C16 H16 . 0.9800 ? C17 C18 . 1.393(3) ? C18 H18 . 0.9300 ? C19 O5 . 1.417(2) yes C19 C20 . 1.526(3) yes C19 H19 . 0.9800 ? C20 N1 . 1.453(2) ? C20 C22 . 1.536(3) ? C20 H20 . 0.9800 ? C21 N1 . 1.442(2) ? C21 H21A . 0.9700 ? C21 H21B . 0.9700 ? C22 C23 . 1.516(4) ? C22 H22A . 0.9700 ? C22 H22B . 0.9700 ? C23 C24 . 1.507(3) ? C23 H23A . 0.9700 ? C23 H23B . 0.9700 ? C24 O6 . 1.223(3) ? C24 N1 . 1.345(3) ? C25 O7 . 1.403(3) ? C25 H25A . 0.9600 ? C25 H25B . 0.9600 ? C25 H25C . 0.9600 ? C26 O8 . 1.423(3) ? C26 H26A . 0.9600 ? C26 H26B . 0.9600 ? C26 H26C . 0.9600 ? C27 O7 . 1.377(2) ? C27 C42 . 1.385(3) ? C27 C28 . 1.388(3) ? C28 C29 . 1.371(3) ? C28 O8 . 1.381(2) ? C29 C30 . 1.392(3) ? C29 H29 . 0.9300 ? C30 C41 . 1.412(3) ? C30 C31 . 1.485(3) ? C31 C38 . 1.392(3) ? C31 C32 . 1.407(3) ? C32 C33 . 1.377(3) ? C32 H32 . 0.9300 ? C33 O9 . 1.365(2) ? C33 C35 . 1.405(3) ? C34 O9 . 1.409(3) ? C34 H34A . 0.9600 ? C34 H34B . 0.9600 ? C34 H34C . 0.9600 ? C35 O10 . 1.364(2) ? C35 C37 . 1.378(3) ? C36 O10 . 1.420(3) ? C36 H36A . 0.9600 ? C36 H36B . 0.9600 ? C36 H36C . 0.9600 ? C37 C38 . 1.395(3) ? C37 H37 . 0.9300 ? C38 C39 . 1.511(3) ? C39 C43 . 1.536(3) ? C39 C40 . 1.540(3) ? C39 H39 . 0.9800 ? C40 C45 . 1.523(3) ? C40 C41 . 1.525(3) ? C40 H40 . 0.9800 ? C41 C42 . 1.389(3) ? C42 H42 . 0.9300 ? C43 O11 . 1.421(3) ? C43 C44 . 1.529(3) ? C43 H43 . 0.9800 ? C44 N2 . 1.460(3) ? C44 C46 . 1.524(4) ? C44 H44 . 0.9800 ? C45 N2 . 1.440(3) ? C45 H45A . 0.9700 ? C45 H45B . 0.9700 ? C46 C47 . 1.524(3) ? C46 H46A . 0.9700 ? C46 H46B . 0.9700 ? C47 C48 . 1.500(3) ? C47 H47A . 0.9700 ? C47 H47B . 0.9700 ? C48 O12 . 1.230(2) ? C48 N2 . 1.340(3) ? O5 H5A . 0.8200 ? O11 H11 . 0.8200 ? _cod_database_code 2013778