#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2007419.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_2007419 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1998 _journal_volume 54 _journal_page_first 1007 _journal_page_last 1010 _publ_section_title ; Calix[4]arene Piperidinium Salt ; loop_ _publ_author_name 'Nachtigall, Francine F.' 'Vencato, Ivo' "Lazzarotto, M\'arcio" 'Nome, Faruk' _chemical_formula_moiety ; 2(C~28~H~23~O~4~ ^-^.C~5~H~12~N ^+^).3H~2~O.CH~3~CN ; _chemical_formula_sum 'C68 H79 N3 O11' _chemical_formula_weight 1114.34 _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 11.159(2) _cell_length_b 16.210(3) _cell_length_c 16.807(3) _cell_angle_alpha 87.58(3) _cell_angle_beta 81.48(3) _cell_angle_gamma 80.65(3) _cell_volume 2966.2(9) _cell_formula_units_Z 2 _cell_measurement_temperature 295(2) _exptl_crystal_density_diffrn 1.248 _diffrn_ambient_temperature 296(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 O1 .1770(2) .65548(13) .38154(14) .0624(6) Uani d . 1 . . O O2 .08142(18) .57059(12) .28589(12) .0526(5) Uani d . 1 . . O O3 -.1353(2) .62721(14) .34791(13) .0630(6) Uani d . 1 . . O O4 -.0727(2) .71993(14) .45432(15) .0682(6) Uani d . 1 . . O C11 .2187(2) .72124(17) .33870(18) .0495(7) Uani d . 1 . . C C12 .1965(3) .80045(18) .37356(19) .0519(7) Uani d . 1 . . C C13 .2468(3) .8648(2) .3309(2) .0639(9) Uani d . 1 . . C H13 .2362 .9170 .3542 .077 Uiso calc R 1 . . H C14 .3121(3) .8532(2) .2550(2) .0702(10) Uani d . 1 . . C H14 .3441 .8973 .2271 .084 Uiso calc R 1 . . H C15 .3295(3) .7754(2) .2208(2) .0606(8) Uani d . 1 . . C H15 .3722 .7681 .1690 .073 Uiso calc R 1 . . H C16 .2852(2) .70812(18) .26138(19) .0498(7) Uani d . 1 . . C C17 .3100(3) .62333(18) .2223(2) .0559(8) Uani d . 1 . . C H17A .3898 .6171 .1892 .084 Uiso calc R 1 . . H H17B .3134 .5803 .2641 .084 Uiso calc R 1 . . H C21 .1038(3) .58462(16) .20544(17) .0472(7) Uani d . 1 . . C C22 .2152(2) .60964(17) .17082(18) .0491(7) Uani d . 1 . . C C23 .2354(3) .6228(2) .0879(2) .0616(8) Uani d . 1 . . C H23 .3090 .6392 .0646 .074 Uiso calc R 1 . . H C24 .1505(3) .6125(2) .0393(2) .0681(9) Uani d . 1 . . C H24 .1664 .6215 -.0160 .082 Uiso calc R 1 . . H C25 .0411(3) .5886(2) .0741(2) .0627(8) Uani d . 1 . . C H25 -.0169 .5818 .0415 .075 Uiso calc R 1 . . H C26 .0155(3) .57433(17) .15646(18) .0506(7) Uani d . 1 . . C C27 -.1067(3) .5520(2) .1925(2) .0606(8) Uani d . 1 . . C H27A -.0966 .5158 .2393 .091 Uiso calc R 1 . . H H27B -.1377 .5215 .1537 .091 Uiso calc R 1 . . H C31 -.2083(3) .66442(19) .29283(18) .0520(7) Uani d . 1 . . C C32 -.1991(3) .6294(2) .21718(19) .0553(8) Uani d . 1 . . C C33 -.2728(3) .6692(2) .1630(2) .0705(10) Uani d . 1 . . C H33 -.2678 .6466 .1125 .085 Uiso calc R 1 . . H C34 -.3531(3) .7412(3) .1827(2) .0796(11) Uani d . 1 . . C H34 -.4008 .7678 .1453 .096 Uiso calc R 1 . . H C35 -.3628(3) .7738(2) .2582(2) .0719(10) Uani d . 1 . . C H35 -.4186 .8221 .2715 .086 Uiso calc R 1 . . H C36 -.2916(3) .7367(2) .31475(19) .0569(8) Uani d . 1 . . C C37 -.3057(3) .7736(2) .3978(2) .0632(8) Uani d . 1 . . C H37A -.3883 .8041 .4103 .095 Uiso calc R 1 . . H H37B -.2963 .7282 .4370 .095 Uiso calc R 1 . . H C41 -.1019(3) .80208(18) .43126(17) .0517(7) Uani d . 1 . . C C42 -.2157(3) .83146(19) .40683(18) .0533(7) Uani d . 1 . . C C43 -.2436(3) .9167(2) .3911(2) .0651(9) Uani d . 1 . . C H43 -.3189 .9379 .3748 .078 Uiso calc R 1 . . H C44 -.1630(3) .9708(2) .3988(2) .0678(9) Uani d . 1 . . C H44 -.1848 1.0279 .3896 .081 Uiso calc R 1 . . H C45 -.0495(3) .9394(2) .42041(19) .0600(8) Uani d . 1 . . C H45 .0058 .9757 .4246 .072 Uiso calc R 1 . . H C46 -.0165(3) .85473(19) .43601(17) .0507(7) Uani d . 1 . . C C47 .1126(3) .8200(2) .45234(19) .0586(8) Uani d . 1 . . C H47A .1434 .8605 .4815 .088 Uiso calc R 1 . . H H47B .1113 .7695 .4853 .088 Uiso calc R 1 . . H O1' .60147(19) .10815(13) .21155(13) .0599(5) Uani d D 1 . . O O2' .6136(2) .21185(14) .09788(14) .0678(6) Uani d . 1 . . O O3' .4161(2) .17026(14) .05197(14) .0672(6) Uani d . 1 . . O O4' .4160(2) .04711(15) .17760(14) .0656(6) Uani d . 1 . . O C11' .6051(3) .13609(18) .28603(18) .0512(7) Uani d . 1 . . C C12' .5367(3) .10167(18) .35252(19) .0536(7) Uani d . 1 . . C C13' .5434(3) .1290(2) .4286(2) .0641(9) Uani d . 1 . . C H13' .4986 .1068 .4733 .077 Uiso calc R 1 . . H C14' .6148(3) .1882(2) .4395(2) .0724(10) Uani d . 1 . . C H14' .6184 .2055 .4911 .087 Uiso calc R 1 . . H C15' .6809(3) .2216(2) .3739(2) .0660(9) Uani d . 1 . . C H15' .7286 .2618 .3816 .079 Uiso calc R 1 . . H C16' .6778(3) .19654(19) .2961(2) .0556(8) Uani d . 1 . . C C17' .7493(3) .2354(2) .2245(2) .0636(9) Uani d . 1 . . C H17C .7832 .1924 .1854 .095 Uiso calc R 1 . . H H17D .8175 .2563 .2422 .095 Uiso calc R 1 . . H C21' .6062(3) .2907(2) .12302(18) .0553(7) Uani d . 1 . . C C22' .6732(3) .3065(2) .18358(19) .0559(8) Uani d . 1 . . C C23' .6654(3) .3882(2) .2069(2) .0682(9) Uani d . 1 . . C H23' .7099 .3996 .2466 .082 Uiso calc R 1 . . H C24' .5933(3) .4532(2) .1725(2) .0764(10) Uani d . 1 . . C H24' .5899 .5078 .1887 .092 Uiso calc R 1 . . H C25' .5264(3) .4368(2) .1145(2) .0709(9) Uani d . 1 . . C H25' .4769 .4808 .0921 .085 Uiso calc R 1 . . H C26' .5308(3) .3565(2) .08843(19) .0601(8) Uani d . 1 . . C C27' .4566(3) .3401(2) .0235(2) .0723(10) Uani d . 1 . . C H27C .4446 .3900 -.0102 .108 Uiso calc R 1 . . H H27D .5040 .2956 -.0102 .108 Uiso calc R 1 . . H C31' .3181(3) .23249(19) .06865(16) .0500(7) Uani d . 1 . . C C32' .3324(3) .3160(2) .05461(17) .0563(8) Uani d . 1 . . C C33' .2295(3) .3772(2) .0703(2) .0665(9) Uani d . 1 . . C H33' .2375 .4332 .0617 .080 Uiso calc R 1 . . H C34' .1159(3) .3561(2) .0983(2) .0663(9) Uani d . 1 . . C H34' .0478 .3977 .1077 .080 Uiso calc R 1 . . H C35' .1033(3) .2735(2) .11226(18) .0580(8) Uani d . 1 . . C H35' .0261 .2598 .1307 .070 Uiso calc R 1 . . H C36' .2040(3) .21014(18) .09939(16) .0488(7) Uani d . 1 . . C C37' .1903(3) .12076(19) .12355(19) .0572(8) Uani d . 1 . . C H37C .2521 .0827 .0905 .086 Uiso calc R 1 . . H H37D .1101 .1103 .1148 .086 Uiso calc R 1 . . H C41' .3187(3) .07497(17) .23535(18) .0499(7) Uani d . 1 . . C C42' .2047(3) .10536(17) .21149(18) .0501(7) Uani d . 1 . . C C43' .1056(3) .12702(19) .2708(2) .0575(8) Uani d . 1 . . C H43' .0284 .1453 .2560 .069 Uiso calc R 1 . . H C44' .1185(3) .1221(2) .3510(2) .0623(8) Uani d . 1 . . C H44' .0507 .1372 .3899 .075 Uiso calc R 1 . . H C45' .2325(3) .09461(19) .3737(2) .0588(8) Uani d . 1 . . C H45' .2413 .0925 .4279 .071 Uiso calc R 1 . . H C46' .3346(3) .07008(17) .31650(18) .0509(7) Uani d . 1 . . C C47' .4578(3) .03639(19) .3420(2) .0588(8) Uani d . 1 . . C H47C .5029 -.0029 .3020 .088 Uiso calc R 1 . . H H47D .4443 .0057 .3924 .088 Uiso calc R 1 . . H N1 .0187(6) .8030(3) .1296(3) .1335(19) Uani d D 1 . . N C51 -.0859(6) .8341(5) .0834(4) .142(2) Uani d . 1 . . C H51A -.0624 .8168 .0280 .212 Uiso calc R 1 . . H H51B -.1560 .8080 .1059 .212 Uiso calc R 1 . . H C52 -.1210(12) .9219(6) .0846(8) .253(7) Uani d . 1 . . C H52A -.0730 .9448 .0385 .380 Uiso calc R 1 . . H H52B -.2060 .9335 .0755 .380 Uiso calc R 1 . . H C53 -.1121(9) .9665(4) .1494(4) .183(4) Uani d . 1 . . C H53A -.1890 .9702 .1856 .274 Uiso calc R 1 . . H H53B -.1021 1.0229 .1312 .274 Uiso calc R 1 . . H C54 -.0100(5) .9326(3) .1959(3) .1113(17) Uani d . 1 . . C H54A .0615 .9579 .1749 .167 Uiso calc R 1 . . H H54B -.0342 .9487 .2516 .167 Uiso calc R 1 . . H C55 .0228(7) .8454(4) .1932(5) .150(3) Uani d . 1 . . C H55A .1062 .8326 .2053 .225 Uiso calc R 1 . . H H55B -.0288 .8225 .2374 .225 Uiso calc R 1 . . H N2 .1188(3) .4148(2) .3654(2) .0718(8) Uani d . 1 . . N C61 .2081(4) .4202(3) .4202(2) .0840(11) Uani d . 1 . . C H61A .1983 .3794 .4637 .126 Uiso calc R 1 . . H H61B .1919 .4753 .4435 .126 Uiso calc R 1 . . H C62 .3370(4) .4045(3) .3783(3) .1019(15) Uani d . 1 . . C H62A .3518 .4521 .3435 .153 Uiso calc R 1 . . H H62B .3925 .3999 .4182 .153 Uiso calc R 1 . . H C63 .3653(4) .3285(3) .3300(3) .1109(16) Uani d . 1 . . C H63A .4442 .3280 .2967 .166 Uiso calc R 1 . . H H63B .3719 .2800 .3658 .166 Uiso calc R 1 . . H C64 .2729(5) .3224(3) .2786(3) .1092(16) Uani d . 1 . . C H64A .2883 .2667 .2565 .164 Uiso calc R 1 . . H H64B .2821 .3618 .2339 .164 Uiso calc R 1 . . H C65 .1458(4) .3387(3) .3193(3) .0878(12) Uani d . 1 . . C H65A .0906 .3426 .2792 .132 Uiso calc R 1 . . H H65B .1303 .2918 .3550 .132 Uiso calc R 1 . . H N1A .6550(4) .4851(3) .4205(3) .1297(16) Uani d . 1 . . N C1A .4889(4) .6078(3) .3981(4) .1200(19) Uani d . 1 . . C C2A .5817(4) .5393(3) .4090(3) .0917(13) Uani d . 1 . . C O1W .8921(3) .3983(3) .4524(2) .1152(12) Uani d . 1 . . O O2W .2237(3) .8645(2) .0292(2) .1147(11) Uani d D 1 . . O O3W .4216(4) .9300(4) .0606(4) .210(4) Uani d . 1 . . O H1O .140(5) .625(4) .346(4) .156(6) Uiso d . 1 . . H H3O -.034(6) .600(4) .313(3) .156(6) Uiso d . 1 . . H H4O -.088(6) .690(4) .414(4) .156(6) Uiso d . 1 . . H H1O' .620(5) .149(3) .165(2) .156(6) Uiso d D 1 . . H H3O' .494(6) .186(4) .069(3) .156(6) Uiso d . 1 . . H H4O' .497(6) .067(4) .191(3) .156(6) Uiso d . 1 . . H H1A .0144 .7500 .1450 .200 Uiso d . 1 . . H H1B .0895 .8032 .0961 .200 Uiso d D 1 . . H H2A .044(6) .394(4) .401(4) .156(6) Uiso d . 1 . . H H2B .105(5) .474(4) .321(3) .156(6) Uiso d . 1 . . H H1W1 .840(6) .436(4) .420(3) .156(6) Uiso d D 1 . . H H2W1 .878(6) .371(4) .499(3) .156(6) Uiso d D 1 . . H H1W2 .285(4) .898(3) .043(4) .156(6) Uiso d D 1 . . H H2W2 .263(5) .832(3) -.020(2) .156(6) Uiso d D 1 . . H H1W3 .487(6) .894(4) .065(4) .156(6) Uiso d . 1 . . H H2W3 .447(6) .952(4) .103(4) .156(6) Uiso d . 1 . . H H1N .4062 .5944 .4178 .080 Uiso d . 1 . . H H2N .5123 .6146 .3350 .080 Uiso d . 1 . . H H3N .5149 .6600 .3882 .080 Uiso d . 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 O1 .0726(15) .0485(12) .0653(14) -.0078(10) -.0110(11) .0059(10) O2 .0510(12) .0492(11) .0571(13) -.0067(9) -.0097(9) .0063(9) O3 .0607(13) .0656(14) .0604(13) -.0018(11) -.0103(11) -.0003(11) O4 .0674(14) .0580(14) .0807(17) -.0076(11) -.0215(12) .0090(12) C11 .0389(14) .0461(16) .0655(19) -.0030(12) -.0187(13) .0016(14) C12 .0428(15) .0513(17) .0644(19) -.0035(13) -.0195(14) -.0046(14) C13 .0513(18) .0471(18) .095(3) -.0106(14) -.0103(18) -.0095(17) C14 .0532(19) .055(2) .101(3) -.0182(15) -.0006(19) .0040(18) C15 .0418(16) .060(2) .078(2) -.0073(14) -.0009(15) -.0009(16) C16 .0338(14) .0469(16) .0685(19) -.0019(12) -.0112(13) -.0025(14) C17 .0391(15) .0522(17) .073(2) .0018(13) -.0053(14) -.0041(15) C21 .0477(16) .0368(14) .0543(17) .0020(12) -.0069(13) -.0019(12) C22 .0416(15) .0410(15) .0614(18) .0001(12) -.0031(13) -.0021(13) C23 .0549(18) .0574(19) .067(2) -.0064(15) .0072(16) -.0044(16) C24 .074(2) .070(2) .056(2) -.0047(18) -.0044(17) -.0033(16) C25 .062(2) .064(2) .061(2) .0006(16) -.0149(16) -.0094(16) C26 .0489(16) .0429(15) .0603(19) -.0040(12) -.0103(14) -.0064(13) C27 .0537(18) .0581(19) .074(2) -.0159(15) -.0115(15) -.0135(16) C31 .0392(15) .0590(18) .0586(18) -.0105(13) -.0069(13) -.0019(14) C32 .0389(15) .0623(19) .067(2) -.0132(13) -.0086(14) -.0053(15) C33 .0506(18) .094(3) .070(2) -.0078(18) -.0180(16) -.0164(19) C34 .052(2) .104(3) .085(3) .0024(19) -.0292(18) -.008(2) C35 .0424(17) .081(2) .090(3) .0057(16) -.0161(17) -.012(2) C36 .0379(15) .066(2) .067(2) -.0088(14) -.0055(14) -.0074(16) C37 .0386(16) .074(2) .073(2) -.0030(15) .0014(14) -.0125(17) C41 .0534(17) .0517(17) .0470(16) -.0003(14) -.0055(13) -.0017(13) C42 .0453(16) .0592(19) .0517(17) .0003(13) -.0027(13) -.0078(14) C43 .0537(18) .066(2) .072(2) .0105(16) -.0154(16) -.0076(17) C44 .071(2) .0494(18) .080(2) .0067(16) -.0175(18) -.0022(16) C45 .064(2) .0537(18) .0614(19) -.0065(15) -.0086(16) -.0084(15) C46 .0504(17) .0535(17) .0470(16) -.0012(13) -.0092(13) -.0072(13) C47 .0586(18) .0573(18) .0636(19) -.0048(15) -.0234(15) -.0107(15) O1' .0571(13) .0586(13) .0632(14) -.0056(10) -.0075(10) -.0110(10) O2' .0755(15) .0654(14) .0635(14) -.0123(12) -.0092(11) -.0104(11) O3' .0555(13) .0679(14) .0724(15) .0017(11) .0014(11) -.0163(11) O4' .0556(13) .0759(15) .0641(14) -.0063(11) -.0063(11) -.0110(11) C11' .0425(15) .0495(16) .0597(19) .0079(13) -.0156(13) -.0068(14) C12' .0479(16) .0488(16) .0620(19) .0071(13) -.0169(14) -.0004(14) C13' .063(2) .068(2) .061(2) -.0005(17) -.0193(16) .0002(16) C14' .069(2) .081(2) .069(2) -.0004(19) -.0264(19) -.0139(19) C15' .0551(19) .068(2) .079(2) -.0032(16) -.0277(18) -.0127(18) C16' .0364(15) .0550(18) .074(2) .0051(13) -.0159(14) -.0071(15) C17' .0367(16) .069(2) .085(2) -.0045(14) -.0094(15) -.0108(17) C21' .0492(17) .0595(19) .0559(18) -.0139(14) .0038(14) -.0062(15) C22' .0406(15) .0625(19) .0637(19) -.0120(14) .0012(14) -.0069(15) C23' .057(2) .067(2) .084(2) -.0167(17) -.0111(17) -.0104(18) C24' .071(2) .059(2) .100(3) -.0133(18) -.010(2) -.007(2) C25' .065(2) .063(2) .086(3) -.0162(17) -.0088(19) .0107(18) C26' .0529(18) .074(2) .0543(18) -.0227(16) .0013(14) .0082(16) C27' .074(2) .088(3) .059(2) -.0284(19) -.0097(17) .0195(18) C31' .0523(17) .0581(18) .0376(15) -.0025(14) -.0051(12) -.0073(13) C32' .0603(19) .065(2) .0450(16) -.0146(16) -.0119(14) .0099(14) C33' .077(2) .0555(19) .071(2) -.0092(17) -.0255(18) .0116(16) C34' .062(2) .065(2) .070(2) .0060(17) -.0199(17) -.0014(17) C35' .0492(17) .069(2) .0564(18) -.0058(15) -.0116(14) -.0021(15) C36' .0529(17) .0535(17) .0430(15) -.0100(13) -.0136(13) -.0042(13) C37' .0582(18) .0579(18) .0615(19) -.0149(15) -.0191(15) -.0095(15) C41' .0544(17) .0365(14) .0597(18) -.0099(12) -.0070(14) -.0039(13) C42' .0561(17) .0421(15) .0564(17) -.0137(13) -.0152(14) -.0033(13) C43' .0506(17) .0556(18) .068(2) -.0099(14) -.0121(15) -.0015(15) C44' .062(2) .0589(19) .064(2) -.0090(16) -.0023(16) .0019(16) C45' .070(2) .0514(18) .0557(18) -.0112(15) -.0109(16) .0022(14) C46' .0584(18) .0389(15) .0573(18) -.0090(13) -.0150(14) .0039(13) C47' .066(2) .0476(17) .0632(19) -.0043(15) -.0177(16) .0063(14) N1 .217(6) .063(2) .120(3) .013(3) -.060(4) -.001(2) C51 .151(5) .194(7) .108(4) -.081(5) -.049(4) -.026(4) C52 .347(15) .146(7) .316(15) -.011(8) -.256(13) .067(8) C53 .264(9) .114(5) .119(5) .115(6) -.021(5) -.009(4) C54 .127(4) .111(4) .096(3) -.019(3) -.004(3) -.045(3) C55 .174(6) .105(4) .186(7) .035(4) -.134(6) -.018(4) N2 .0677(18) .0674(19) .076(2) -.0028(15) -.0062(15) -.0016(15) C61 .113(3) .082(3) .059(2) -.012(2) -.020(2) -.0156(19) C62 .088(3) .103(3) .129(4) -.029(3) -.051(3) .010(3) C63 .069(3) .114(4) .137(4) .014(3) -.001(3) -.014(3) C64 .109(4) .121(4) .091(3) -.001(3) -.004(3) -.047(3) C65 .086(3) .077(3) .105(3) -.014(2) -.022(2) -.029(2) N1A .087(3) .147(4) .150(4) .010(3) -.032(3) .000(3) C1A .083(3) .110(4) .178(5) -.032(3) -.055(3) .053(4) C2A .070(3) .115(4) .098(3) -.026(3) -.029(2) .008(3) O1W .082(2) .143(3) .102(2) .0103(19) .0030(17) .046(2) O2W .095(2) .133(3) .103(2) -.017(2) .0284(19) -.015(2) O3W .133(4) .248(6) .252(6) -.088(4) .084(4) -.191(6) 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 C11 . 1.367(4) yes O2 C21 . 1.355(3) yes O3 C31 . 1.379(4) yes O4 C41 . 1.372(4) yes C11 C16 . 1.404(4) no C11 C12 . 1.404(4) no C12 C13 . 1.387(4) no C12 C47 . 1.517(4) no C13 C14 . 1.375(5) no C14 C15 . 1.382(5) no C15 C16 . 1.383(4) no C16 C17 . 1.515(4) no C17 C22 . 1.510(4) no C21 C22 . 1.406(4) no C21 C26 . 1.408(4) no C22 C23 . 1.392(4) no C23 C24 . 1.372(5) no C24 C25 . 1.380(5) no C25 C26 . 1.389(4) no C26 C27 . 1.502(4) no C27 C32 . 1.518(4) no C31 C36 . 1.397(4) no C31 C32 . 1.398(4) no C32 C33 . 1.386(5) no C33 C34 . 1.371(5) no C34 C35 . 1.378(5) no C35 C36 . 1.385(5) no C36 C37 . 1.519(4) no C37 C42 . 1.509(4) no C41 C46 . 1.391(4) no C41 C42 . 1.396(4) no C42 C43 . 1.390(4) no C43 C44 . 1.376(5) no C44 C45 . 1.381(5) no C45 C46 . 1.387(4) no C46 C47 . 1.520(4) no O1' C11' . 1.358(4) yes O2' C21' . 1.349(4) yes O3' C31' . 1.366(4) yes O4' C41' . 1.375(4) yes C11' C16' . 1.400(4) no C11' C12' . 1.406(4) no C12' C13' . 1.388(4) no C12' C47' . 1.513(4) no C13' C14' . 1.378(5) no C14' C15' . 1.376(5) no C15' C16' . 1.392(5) no C16' C17' . 1.517(5) no C17' C22' . 1.520(5) no C21' C22' . 1.403(4) no C21' C26' . 1.410(5) no C22' C23' . 1.382(4) no C23' C24' . 1.379(5) no C24' C25' . 1.372(5) no C25' C26' . 1.382(5) no C26' C27' . 1.521(5) no C27' C32' . 1.514(4) no C31' C32' . 1.395(4) no C31' C36' . 1.399(4) no C32' C33' . 1.391(5) no C33' C34' . 1.376(5) no C34' C35' . 1.376(5) no C35' C36' . 1.391(4) no C36' C37' . 1.514(4) no C37' C42' . 1.516(4) no C41' C42' . 1.397(4) no C41' C46' . 1.398(4) no C42' C43' . 1.385(4) no C43' C44' . 1.374(4) no C44' C45' . 1.382(5) no C45' C46' . 1.392(4) no C46' C47' . 1.511(4) no N1 C55 . 1.305(7) no N1 C51 . 1.503(8) no C51 C52 . 1.414(10) no C52 C53 . 1.356(11) no C53 C54 . 1.496(9) no C54 C55 . 1.402(7) no N2 C65 . 1.451(5) no N2 C61 . 1.469(5) no C61 C62 . 1.492(6) no C62 C63 . 1.469(6) no C63 C64 . 1.458(7) no C64 C65 . 1.468(6) no N1A C2A . 1.129(6) no C1A C2A . 1.416(7) no _cod_database_code 2007419