#------------------------------------------------------------------------------ #$Date: 2008-11-20 21:58:43 +0200 (Thu, 20 Nov 2008) $ #$Revision: 481 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2007204.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_2007204 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1998 _journal_volume 54 _journal_page_first 666 _journal_page_last 668 _publ_section_title ; 7-Benzoyl-2,3,4a,6-tetraphenyl-4a,5,6,7-tetrahydro-1H- [1,3]oxazino[3,2-a][1,5]benzodiazepin-1-one ; loop_ _publ_author_name 'Xu, Jiaxi' 'Jin, Sheng' 'Zhang, Zeying' 'Mak, Thomas C. W.' _chemical_formula_sum 'C43 H32 N2 O3' _chemical_formula_weight 624.71 _chemical_melting_point 2.01 _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 9.3460(10) _cell_length_b 14.4410(10) _cell_length_c 24.524(2) _cell_angle_alpha 90.000(10) _cell_angle_beta 97.130(10) _cell_angle_gamma 94.550(10) _cell_volume 3273.8(5) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.267 _diffrn_ambient_temperature 293(2) _refine_ls_R_factor_obs .0451 _refine_ls_wR_factor_obs .1130 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_group _atom_site_type_symbol O1 .3123(3) .6226(2) .13362(11) .0666(8) Uani d . 1 . O O2 -.0637(3) .5741(2) .32048(10) .0626(8) Uani d . 1 . O O3 .0249(3) .8427(2) .28696(10) .0471(7) Uani d . 1 . O N1 .0968(3) .6560(2) .15793(11) .0412(7) Uani d . 1 . N N2 -.0056(3) .6863(2) .25907(11) .0436(8) Uani d . 1 . N C1 -.0509(4) .6288(2) .16362(15) .0414(9) Uani d . 1 . C C2 -.1451(4) .5885(3) .1202(2) .0515(10) Uani d . 1 . C H2A -.1110 .5793 .0854 .080 Uiso d R 1 . H C3 -.2861(4) .5618(3) .1269(2) .0604(12) Uani d . 1 . C H3A -.3495 .5313 .0974 .080 Uiso d R 1 . H C4 -.3368(4) .5783(3) .1764(2) .0606(12) Uani d . 1 . C H4A -.4361 .5611 .1806 .080 Uiso d R 1 . H C5 -.2455(4) .6200(3) .2191(2) .0525(10) Uani d . 1 . C H5A -.2818 .6325 .2531 .080 Uiso d R 1 . H C6 -.1013(4) .6445(2) .2136(2) .0428(9) Uani d . 1 . C C7 .1414(4) .7573(2) .15623(14) .0415(9) Uani d . 1 . C H7A .2435 .7650 .16818 .080 Uiso d R 1 . H C8 .0667(4) .8108(2) .19708(14) .0472(10) Uani d . 1 . C H8A -.0343 .8085 .18337 .080 Uiso d R 1 . H H8B .1043 .8747 .19834 .080 Uiso d R 1 . H C9 .0817(4) .7722(2) .25500(14) .0436(9) Uani d . 1 . C C10 -.0235(4) .6547(3) .3120(2) .0469(10) Uani d . 1 . C C11 .0038(4) .7270(3) .35533(14) .0414(9) Uani d . 1 . C C12 .0083(4) .8167(3) .33960(15) .0446(10) Uani d . 1 . C C13 .0098(4) .6990(3) .41360(15) .0454(10) Uani d . 1 . C C14 .1242(5) .7341(3) .4511(2) .0585(11) Uani d . 1 . C H14A .1974 .7766 .4387 .080 Uiso d R 1 . H C15 .1342(6) .7076(3) .5061(2) .0727(13) Uani d . 1 . C H15A .2120 .7341 .5320 .080 Uiso d R 1 . H C16 .0329(6) .6457(3) .5234(2) .0767(14) Uani d . 1 . C H16A .0415 .6265 .5610 .080 Uiso d R 1 . H C17 -.0806(5) .6089(3) .4868(2) .0738(14) Uani d . 1 . C H17A -.1526 .5654 .4992 .080 Uiso d R 1 . H C18 -.0929(4) .6350(3) .4318(2) .0580(11) Uani d . 1 . C H18A -.1709 .6092 .4057 .080 Uiso d R 1 . H C19 -.0073(4) .8990(3) .37405(14) .0441(9) Uani d . 1 . C C20 -.1221(4) .8995(3) .4043(2) .0595(11) Uani d . 1 . C H20A -.1882 .8451 .4043 .080 Uiso d R 1 . H C21 -.1397(5) .9768(3) .4347(2) .0759(14) Uani d . 1 . C H21A -.2219 .9772 .4546 .080 Uiso d R 1 . H C22 -.0425(6) 1.0523(3) .4364(2) .0765(14) Uani d . 1 . C H22A -.0559 1.1052 .4583 .080 Uiso d R 1 . H C23 .0735(5) 1.0523(3) .4072(2) .0750(14) Uani d . 1 . C H23A .1426 1.1054 .4090 .080 Uiso d R 1 . H C24 .0893(5) .9760(3) .3752(2) .0595(11) Uani d . 1 . C H24A .1688 .9763 .3539 .080 Uiso d R 1 . H C25 .2402(4) .7641(3) .27845(14) .0456(10) Uani d . 1 . C C26 .2999(4) .6792(3) .28420(15) .0523(10) Uani d . 1 . C H26A .2400 .6235 .27354 .080 Uiso d R 1 . H C27 .4440(5) .6734(3) .3047(2) .0653(12) Uani d . 1 . C H27A .4851 .6146 .3088 .080 Uiso d R 1 . H C28 .5278(5) .7547(4) .3205(2) .0786(15) Uani d . 1 . C H28A .6275 .7523 .3353 .080 Uiso d R 1 . H C29 .4713(5) .8396(4) .3144(2) .0715(13) Uani d . 1 . C H29A .5320 .8950 .3250 .080 Uiso d R 1 . H C30 .3278(5) .8452(3) .2931(2) .0579(11) Uani d . 1 . C H30A .2887 .9045 .2882 .080 Uiso d R 1 . H C31 .1159(4) .7950(2) .09840(14) .0423(9) Uani d . 1 . C C32 -.0179(4) .8136(3) .0737(2) .0604(12) Uani d . 1 . C H32A -.1001 .8012 .0932 .080 Uiso d R 1 . H C33 -.0360(5) .8484(3) .0207(2) .0704(13) Uani d . 1 . C H33A -.1304 .8622 .0041 .080 Uiso d R 1 . H C34 .0787(5) .8637(3) -.0082(2) .0647(12) Uani d . 1 . C H34A .0671 .8886 -.0447 .080 Uiso d R 1 . H C35 .2114(5) .8440(3) .0160(2) .0747(14) Uani d . 1 . C H35A .2928 .8525 -.0043 .080 Uiso d R 1 . H C36 .2313(4) .8108(3) .0693(2) .0615(12) Uani d . 1 . C H36A .3262 .7986 .0861 .080 Uiso d R 1 . H C37 .1913(4) .5946(3) .14458(15) .0502(10) Uani d . 1 . C C38 .1450(4) .4941(3) .1434(2) .0504(10) Uani d . 1 . C C39 .1477(5) .4462(3) .0948(2) .0663(12) Uani d . 1 . C H39A .1816 .4789 .0643 .080 Uiso d R 1 . H C40 .1051(5) .3533(4) .0902(2) .0792(14) Uani d . 1 . C H40A .1032 .3220 .0555 .080 Uiso d R 1 . H C41 .0643(5) .3055(3) .1344(3) .0781(15) Uani d . 1 . C H41A .0356 .2403 .1310 .080 Uiso d R 1 . H C42 .0626(5) .3518(3) .1837(2) .0794(14) Uani d . 1 . C H42A .0353 .3181 .2150 .080 Uiso d R 1 . H C43 .1021(4) .4465(3) .1876(2) .0629(12) Uani d . 1 . C H43A .0985 .4800 .2212 .080 Uiso d R 1 . H O4 .7792(3) .1414(2) .13211(12) .0735(9) Uani d . 1 . O O5 .3705(3) .0798(2) .31679(11) .0685(8) Uani d . 1 . O O6 .4468(3) .3464(2) .27903(10) .0480(7) Uani d . 1 . O N3 .5585(3) .1607(2) .15626(12) .0441(8) Uani d . 1 . N N4 .4279(3) .1889(2) .25419(12) .0453(8) Uani d . 1 . N C44 .4120(4) .1260(2) .15998(15) .0430(9) Uani d . 1 . C C45 .3297(4) .0804(3) .1150(2) .0514(10) Uani d . 1 . C H45A .3724 .0722 .0818 .080 Uiso d R 1 . H C46 .1894(5) .0463(3) .1176(2) .0590(11) Uani d . 1 . C H46A .1345 .0136 .0869 .080 Uiso d R 1 . H C47 .1268(4) .0608(3) .1649(2) .0627(12) Uani d . 1 . C H47A .0296 .0359 .1677 .080 Uiso d R 1 . H C48 .2046(4) .1083(3) .2087(2) .0535(11) Uani d . 1 . C H48A .1593 .1220 .2405 .080 Uiso d R 1 . H C49 .3483(4) .1398(2) .20714(15) .0427(9) Uani d . 1 . C C50 .5938(4) .2633(2) .15464(14) .0443(9) Uani d . 1 . C H50A .6928 .2749 .17046 .080 Uiso d R 1 . H C51 .5018(4) .3130(2) .19098(14) .0457(10) Uani d . 1 . C H51A .4029 .3057 .17445 .080 Uiso d R 1 . H H51B .5319 .3781 .19260 .080 Uiso d R 1 . H C52 .5116(4) .2770(2) .24947(14) .0441(10) Uani d . 1 . C C53 .4115(4) .1600(3) .3069(2) .0521(10) Uani d . 1 . C C54 .4342(4) .2346(3) .34921(15) .0468(10) Uani d . 1 . C C55 .4349(4) .3226(3) .3326(2) .0455(10) Uani d . 1 . C C56 .4428(4) .2070(3) .4083(2) .0472(10) Uani d . 1 . C C57 .3599(4) .2454(3) .4447(2) .0589(11) Uani d . 1 . C H57A .2899 .2876 .4311 .080 Uiso d R 1 . H C58 .3776(5) .2201(3) .4999(2) .0691(13) Uani d . 1 . C H58A .3247 .2493 .5254 .080 Uiso d R 1 . H C59 .4725(5) .1576(3) .5187(2) .0734(14) Uani d . 1 . C H59A .4818 .1398 .5566 .080 Uiso d R 1 . H C60 .5524(5) .1185(3) .4828(2) .0722(13) Uani d . 1 . C H60A .6192 .0738 .4956 .080 Uiso d R 1 . H C61 .5362(5) .1429(3) .4279(2) .0618(12) Uani d . 1 . C H61A .5916 .1151 .4028 .080 Uiso d R 1 . H C62 .4216(4) .4068(2) .36633(15) .0431(9) Uani d . 1 . C C63 .2906(4) .4457(3) .3625(2) .0565(11) Uani d . 1 . C H63A .2114 .4195 .3371 .080 Uiso d R 1 . H C64 .2755(5) .5221(3) .3951(2) .0664(12) Uani d . 1 . C H64A .1841 .5487 .3931 .080 Uiso d R 1 . H C65 .3900(6) .5594(3) .4301(2) .0697(13) Uani d . 1 . C H65A .3790 .6114 .4532 .080 Uiso d R 1 . H C66 .5204(5) .5229(3) .4325(2) .0710(13) Uani d . 1 . C H66A .6027 .5516 .4555 .080 Uiso d R 1 . H C67 .5379(4) .4456(3) .4010(2) .0585(11) Uani d . 1 . C H67A .6284 .4177 .4039 .080 Uiso d R 1 . H C68 .6679(4) .2720(3) .27563(14) .0421(9) Uani d . 1 . C C69 .7535(4) .3530(3) .2915(2) .0516(10) Uani d . 1 . C H69A .7138 .4120 .2856 .080 Uiso d R 1 . H C70 .8950(5) .3494(3) .3150(2) .0662(12) Uani d . 1 . C H70A .9519 .4059 .3265 .080 Uiso d R 1 . H C71 .9530(5) .2658(4) .3224(2) .0730(13) Uani d . 1 . C H71A 1.0511 .2645 .3393 .080 Uiso d R 1 . H C72 .8728(5) .1845(3) .3059(2) .0662(12) Uani d . 1 . C H72A .9157 .1264 .3108 .080 Uiso d R 1 . H C73 .7302(5) .1878(3) .2827(2) .0549(11) Uani d . 1 . C H73A .6734 .1313 .2711 .080 Uiso d R 1 . H C74 .5804(4) .3003(3) .09654(15) .0455(10) Uani d . 1 . C C75 .4477(5) .3013(3) .0642(2) .0646(12) Uani d . 1 . C H75A .3626 .2754 .0787 .080 Uiso d R 1 . H C76 .4401(5) .3378(3) .0115(2) .0735(14) Uani d . 1 . C H76A .3481 .3385 -.0107 .080 Uiso d R 1 . H C77 .5622(5) .3723(3) -.0091(2) .0661(12) Uani d . 1 . C H77A .5573 .3984 -.0452 .080 Uiso d R 1 . H C78 .6915(5) .3708(3) .0225(2) .0764(14) Uani d . 1 . C H78A .7783 .3942 .0082 .080 Uiso d R 1 . H C79 .7001(5) .3361(3) .0752(2) .0620(12) Uani d . 1 . C H79A .7927 .3364 .0971 .080 Uiso d R 1 . H C80 .6608(5) .1064(3) .1423(2) .0526(11) Uani d . 1 . C C81 .6312(4) .0031(3) .1401(2) .0511(10) Uani d . 1 . C C82 .5957(5) -.0494(3) .1832(2) .0702(13) Uani d . 1 . C H82A .5824 -.0196 .2170 .080 Uiso d R 1 . H C83 .5820(5) -.1460(3) .1788(2) .0828(15) Uani d . 1 . C H83A .5583 -.1831 .2094 .080 Uiso d R 1 . H C84 .5967(5) -.1880(3) .1303(2) .0718(13) Uani d . 1 . C H84A .5880 -.2546 .1274 .080 Uiso d R 1 . H C85 .6268(5) -.1356(3) .0862(2) .0703(13) Uani d . 1 . C H85A .6340 -.1644 .0515 .080 Uiso d R 1 . H C86 .6465(5) -.0416(3) .0911(2) .0647(12) Uani d . 1 . C H86A .6707 -.0044 .0606 .080 Uiso d R 1 . H 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 _atom_site_aniso_type_symbol O1 .057(2) .065(2) .085(2) .0084(15) .033(2) .001(2) O O2 .098(2) .040(2) .051(2) -.005(2) .019(2) .0006(14) O O3 .065(2) .038(2) .041(2) .0046(13) .0174(13) -.0030(12) O N1 .044(2) .043(2) .039(2) .006(2) .0116(14) -.0016(15) N N2 .055(2) .039(2) .037(2) -.002(2) .011(2) -.004(2) N C1 .042(2) .040(2) .044(2) .006(2) .008(2) .000(2) C C2 .055(3) .052(3) .046(3) .013(2) -.001(2) -.004(2) C C3 .047(3) .054(3) .076(3) .006(2) -.012(2) -.005(2) C C4 .043(3) .058(3) .080(3) .005(2) .003(2) .006(3) C C5 .048(3) .050(3) .061(3) .005(2) .013(2) .000(2) C C6 .043(2) .034(2) .052(3) .002(2) .009(2) -.002(2) C C7 .046(2) .042(2) .038(2) .003(2) .007(2) .001(2) C C8 .062(3) .043(2) .039(2) .005(2) .015(2) -.001(2) C C9 .053(3) .037(2) .043(2) -.001(2) .017(2) -.004(2) C C10 .058(3) .042(3) .043(3) .003(2) .013(2) .001(2) C C11 .048(2) .040(2) .037(2) .002(2) .011(2) .000(2) C C12 .047(2) .053(3) .035(2) -.004(2) .013(2) -.002(2) C C13 .050(2) .044(2) .045(2) .007(2) .011(2) -.003(2) C C14 .069(3) .056(3) .052(3) .006(2) .010(2) -.005(2) C C15 .093(4) .070(3) .051(3) .008(3) -.006(3) -.009(2) C C16 .102(4) .082(4) .046(3) .011(3) .009(3) .006(3) C C17 .085(4) .085(4) .055(3) .005(3) .027(3) .015(3) C C18 .062(3) .064(3) .049(3) .003(2) .014(2) .004(2) C C19 .051(2) .043(2) .040(2) .007(2) .012(2) -.005(2) C C20 .065(3) .059(3) .057(3) .004(2) .020(2) -.011(2) C C21 .089(4) .067(3) .078(3) .017(3) .028(3) -.018(3) C C22 .117(4) .057(3) .059(3) .025(3) .013(3) -.015(2) C C23 .099(4) .046(3) .077(3) -.010(3) .007(3) -.017(3) C C24 .072(3) .049(3) .060(3) -.001(2) .020(2) -.004(2) C C25 .052(3) .052(3) .034(2) -.003(2) .012(2) -.001(2) C C26 .060(3) .057(3) .042(2) .004(2) .013(2) .002(2) C C27 .055(3) .081(4) .062(3) .014(3) .011(2) .010(3) C C28 .061(3) .122(5) .050(3) .000(4) .002(2) -.001(3) C C29 .063(3) .087(4) .062(3) -.018(3) .014(3) -.013(3) C C30 .066(3) .058(3) .052(3) -.006(2) .022(2) -.008(2) C C31 .045(2) .044(2) .038(2) .001(2) .010(2) -.001(2) C C32 .049(3) .084(3) .050(3) .009(2) .012(2) .013(2) C C33 .062(3) .099(4) .048(3) .007(3) -.001(2) .014(3) C C34 .084(4) .072(3) .041(3) .016(3) .014(3) .010(2) C C35 .082(4) .098(4) .053(3) .026(3) .031(3) .018(3) C C36 .057(3) .082(3) .050(3) .016(2) .016(2) .019(2) C C37 .050(3) .057(3) .047(2) .007(2) .018(2) .001(2) C C38 .049(2) .048(3) .058(3) .012(2) .014(2) .003(2) C C39 .071(3) .060(3) .074(3) .008(2) .030(2) -.007(3) C C40 .080(4) .066(4) .093(4) .008(3) .016(3) -.022(3) C C41 .062(3) .043(3) .129(5) .009(2) .008(3) -.002(3) C C42 .083(4) .064(4) .093(4) .006(3) .018(3) .025(3) C C43 .070(3) .053(3) .066(3) .006(2) .012(2) .002(2) C O4 .061(2) .068(2) .098(2) .006(2) .037(2) .005(2) O O5 .102(2) .049(2) .055(2) -.015(2) .026(2) -.0026(15) O O6 .061(2) .044(2) .041(2) .0043(13) .0141(12) -.0040(13) O N3 .045(2) .042(2) .048(2) .007(2) .0116(15) -.001(2) N N4 .053(2) .043(2) .041(2) -.008(2) .014(2) -.005(2) N C44 .045(2) .038(2) .046(2) .004(2) .005(2) -.001(2) C C45 .055(3) .049(3) .050(3) .006(2) .002(2) -.005(2) C C46 .062(3) .047(3) .065(3) .004(2) -.004(2) -.010(2) C C47 .046(3) .049(3) .091(4) .000(2) .002(3) .001(3) C C48 .043(3) .051(3) .066(3) -.001(2) .012(2) .000(2) C C49 .046(2) .037(2) .045(2) .000(2) .006(2) -.005(2) C C50 .050(2) .044(2) .040(2) .002(2) .012(2) -.004(2) C C51 .058(3) .040(2) .041(2) .002(2) .012(2) .000(2) C C52 .053(3) .041(2) .041(2) .005(2) .013(2) -.004(2) C C53 .058(3) .049(3) .050(3) -.006(2) .015(2) .002(2) C C54 .058(3) .044(3) .039(2) -.005(2) .013(2) -.006(2) C C55 .042(2) .047(3) .048(3) -.001(2) .011(2) -.002(2) C C56 .053(2) .043(2) .047(3) -.002(2) .015(2) -.004(2) C C57 .071(3) .053(3) .058(3) .006(2) .028(2) -.001(2) C C58 .098(4) .064(3) .050(3) .003(3) .030(3) -.004(2) C C59 .097(4) .080(4) .043(3) -.003(3) .017(3) .005(3) C C60 .082(3) .072(3) .064(3) .013(3) .013(3) .006(3) C C61 .072(3) .063(3) .054(3) .009(2) .019(2) .006(2) C C62 .044(2) .043(2) .043(2) .002(2) .011(2) -.003(2) C C63 .051(3) .056(3) .062(3) .010(2) .001(2) -.007(2) C C64 .069(3) .058(3) .078(3) .019(2) .025(3) -.002(3) C C65 .086(4) .066(3) .061(3) .007(3) .022(3) -.013(2) C C66 .070(3) .078(4) .060(3) -.006(3) -.003(2) -.021(3) C C67 .055(3) .070(3) .053(3) .014(2) .007(2) -.008(2) C C68 .049(2) .041(2) .037(2) .002(2) .010(2) -.002(2) C C69 .060(3) .044(3) .052(3) .002(2) .012(2) .001(2) C C70 .062(3) .055(3) .078(3) -.001(2) .001(3) -.004(2) C C71 .056(3) .081(4) .076(3) -.005(3) -.005(2) -.001(3) C C72 .069(3) .066(3) .063(3) .014(3) .001(2) .008(2) C C73 .066(3) .048(3) .050(3) .009(2) .004(2) .000(2) C C74 .049(3) .050(3) .039(2) .007(2) .008(2) -.003(2) C C75 .062(3) .082(3) .052(3) .010(2) .012(2) .010(2) C C76 .078(3) .094(4) .049(3) .024(3) -.002(3) .011(3) C C77 .083(4) .074(3) .046(3) .022(3) .018(3) .007(2) C C78 .065(3) .104(4) .065(3) .006(3) .026(3) .015(3) C C79 .060(3) .073(3) .053(3) .002(2) .011(2) .015(2) C C80 .058(3) .049(3) .055(3) .008(2) .019(2) .004(2) C C81 .050(2) .055(3) .052(3) .013(2) .014(2) .003(2) C C82 .098(4) .058(3) .058(3) .012(3) .019(3) .002(2) C C83 .115(4) .059(3) .077(4) .008(3) .022(3) .019(3) C C84 .068(3) .050(3) .100(4) .013(2) .014(3) -.004(3) C C85 .072(3) .063(3) .080(4) .007(3) .023(3) -.015(3) C C86 .073(3) .059(3) .067(3) .009(2) .027(2) .002(2) C 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 O1 C37 . 1.232(4) no O2 C10 . 1.221(4) no O3 C12 . 1.368(4) yes O3 C9 . 1.457(4) yes N1 C37 . 1.367(4) yes N1 C1 . 1.429(4) yes N1 C7 . 1.491(4) yes N2 C10 . 1.401(4) yes N2 C9 . 1.440(4) yes N2 C6 . 1.441(4) yes C1 C6 . 1.390(5) no C1 C2 . 1.391(5) no C2 C3 . 1.373(5) no C3 C4 . 1.383(5) no C4 C5 . 1.374(5) no C5 C6 . 1.389(5) no C7 C31 . 1.517(5) no C7 C8 . 1.532(4) yes C8 C9 . 1.520(5) yes C9 C25 . 1.534(5) no C10 C11 . 1.475(5) yes C11 C12 . 1.351(5) yes C11 C13 . 1.481(5) no C12 C19 . 1.485(5) no C13 C14 . 1.384(5) no C13 C18 . 1.393(5) no C14 C15 . 1.396(6) no C15 C16 . 1.356(6) no C16 C17 . 1.374(6) no C17 C18 . 1.394(5) no C19 C24 . 1.373(5) no C19 C20 . 1.380(5) no C20 C21 . 1.374(5) no C21 C22 . 1.359(6) no C22 C23 . 1.371(6) no C23 C24 . 1.380(5) no C25 C26 . 1.386(5) no C25 C30 . 1.395(5) no C26 C27 . 1.387(5) no C27 C28 . 1.386(6) no C28 C29 . 1.374(6) no C29 C30 . 1.386(6) no C31 C32 . 1.367(5) no C31 C36 . 1.369(5) no C32 C33 . 1.389(5) no C33 C34 . 1.360(5) no C34 C35 . 1.359(6) no C35 C36 . 1.388(5) no C37 C38 . 1.481(5) no C38 C43 . 1.369(5) no C38 C39 . 1.381(5) no C39 C40 . 1.369(6) no C40 C41 . 1.364(6) no C41 C42 . 1.383(6) no C42 C43 . 1.388(6) no O4 C80 . 1.233(4) no O5 C53 . 1.225(4) no O6 C55 . 1.374(4) yes O6 C52 . 1.450(4) yes N3 C80 . 1.359(4) yes N3 C44 . 1.435(4) yes N3 C50 . 1.493(4) yes N4 C53 . 1.382(4) yes N4 C49 . 1.446(4) yes N4 C52 . 1.451(4) yes C44 C49 . 1.386(5) no C44 C45 . 1.397(5) no C45 C46 . 1.373(5) no C46 C47 . 1.386(5) no C47 C48 . 1.371(5) no C48 C49 . 1.389(5) no C50 C74 . 1.516(5) no C50 C51 . 1.528(4) yes C51 C52 . 1.520(5) yes C52 C68 . 1.528(5) no C53 C54 . 1.480(5) yes C54 C55 . 1.335(5) yes C54 C56 . 1.497(5) no C55 C62 . 1.492(5) no C56 C61 . 1.369(5) no C56 C57 . 1.395(5) no C57 C58 . 1.396(5) no C58 C59 . 1.356(6) no C59 C60 . 1.373(6) no C60 C61 . 1.384(5) no C62 C67 . 1.376(5) no C62 C63 . 1.380(5) no C63 C64 . 1.389(5) no C64 C65 . 1.361(6) no C65 C66 . 1.361(6) no C66 C67 . 1.390(5) no C68 C73 . 1.390(5) no C68 C69 . 1.391(5) no C69 C70 . 1.380(5) no C70 C71 . 1.366(6) no C71 C72 . 1.374(6) no C72 C73 . 1.387(5) no C74 C79 . 1.359(5) no C74 C75 . 1.387(5) no C75 C76 . 1.391(5) no C76 C77 . 1.365(6) no C77 C78 . 1.353(6) no C78 C79 . 1.382(5) no C80 C81 . 1.495(5) no C81 C82 . 1.360(5) no C81 C86 . 1.392(5) no C82 C83 . 1.394(6) no C83 C84 . 1.361(6) no C84 C85 . 1.364(6) no C85 C86 . 1.359(5) no