#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2012372.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_2012372 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 1426 _journal_page_last 1428 _publ_section_title ; Room-temperature monoclinic and low-temperature triclinic phase-transition structures of meso-octamethylcalix[4]pyrrole--dimethyl sulfoxide (1/1) ; loop_ _publ_author_name 'Lynch, Vincent M.' 'Gale, Philip A.' 'Sessler, Jonathan L.' 'Madeiros, David' _chemical_formula_moiety 'C28 H36 N4, C2 H6 O1 S1' _chemical_formula_sum 'C30 H42 N4 O S' _chemical_formula_iupac 'C28 H36 N4, C2 H6 O1 S1' _chemical_formula_weight 506.74 _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 10.362(3) _cell_length_b 23.468(10) _cell_length_c 12.373(7) _cell_angle_alpha 90.23(4) _cell_angle_beta 107.64(4) _cell_angle_gamma 88.35(3) _cell_volume 2866(2) _cell_formula_units_Z 4 _cell_measurement_temperature 198(2) _exptl_crystal_density_diffrn 1.174 _diffrn_ambient_temperature 298(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_thermal_displace_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_group _atom_site_type_symbol S1A .4778(2) .28663(7) .62746(13) .0282(4) Uani d P .76 1 S C2A .3737(9) .3446(4) .6482(7) .036(2) Uani d PU .76 1 C H2AA .2804 .3349 .6171 .055 Uiso d PR .76 1 H H2AB .3930 .3522 .7278 .055 Uiso d PR .76 1 H H2AC .3906 .3779 .6104 .055 Uiso d PR .76 1 H O1A .4198(4) .27128(15) .5021(3) .0414(10) Uani d . 1 . O C1A .4182(6) .2331(2) .7028(4) .0383(14) Uani d . 1 . C H1AD .3798 .1969 .6770 .057 Uiso d PR .76 . H H1AE .5142 .2308 .7147 .057 Uiso d PR .76 . H H1AF .4010 .2428 .7727 .057 Uiso d PR .76 . H H1AA .4662 .1977 .7007 .057 Uiso d PR .24 . H H1AB .4341 .2446 .7801 .057 Uiso d PR .24 . H H1AC .3229 .2282 .6678 .057 Uiso d PR .24 . H S1AA .3437(7) .2857(3) .5991(5) .0411(15) Uani d P .24 2 S C2AA .444(3) .3453(15) .663(3) .056(10) Uani d PU .24 2 C H2AD .4109 .3775 .6137 .083 Uiso d PR .24 2 H H2AE .4260 .3519 .7338 .083 Uiso d PR .24 2 H H2AF .5392 .3399 .6759 .083 Uiso d PR .24 2 H S1A' .4820(2) .21444(7) .12888(14) .0305(4) Uani d P .76 3 S C2A' .3887(9) .1551(4) .1504(7) .043(2) Uani d PU .76 3 C H2AG .4215 .1429 .2282 .065 Uiso d PR .76 3 H H2AH .2946 .1661 .1320 .065 Uiso d PR .76 3 H H2AI .3996 .1243 .1022 .065 Uiso d PR .76 3 H S1AB .3490(6) .2126(2) .0986(4) .0307(12) Uani d P .24 4 S C2AB .463(3) .1539(12) .162(2) .035(7) Uani d PU .24 4 C H2AJ .4388 .1212 .1143 .053 Uiso d PR .24 4 H H2AK .5554 .1626 .1724 .053 Uiso d PR .24 4 H H2AL .4505 .1460 .2346 .053 Uiso d PR .24 4 H O1A' .4193(4) .22886(15) .0030(3) .0404(10) Uani d . 1 . O C1A' .4124(6) .2669(2) .2023(4) .0382(14) Uani d . 1 . C H1AM .4510 .3031 .1970 .057 Uiso d PR .76 . H H1AN .3159 .2698 .1686 .057 Uiso d PR .76 . H H1AO .4331 .2562 .2806 .057 Uiso d PR .76 . H H1AJ .3623 .3019 .1771 .057 Uiso d PR .24 . H H1AK .4018 .2557 .2736 .057 Uiso d PR .24 . H H1AL .5066 .2723 .2114 .057 Uiso d PR .24 . H N1' .3920(4) .3519(2) -.0544(3) .0261(10) Uani d . 1 . N H1'N .397(5) .312(2) -.041(4) .047(17) Uiso d . 1 . H N2' .1502(5) .3830(2) .0822(3) .0300(10) Uani d . 1 . N H2'N .193(6) .412(2) .083(4) .042(18) Uiso d . 1 . H N3' .3913(5) .4016(2) .3498(3) .0328(11) Uani d . 1 . N H3'N .398(5) .366(2) .365(4) .033(15) Uiso d . 1 . H N4' .6338(5) .3953(2) .1973(3) .0304(10) Uani d . 1 . N H4'N .579(8) .426(3) .167(6) .10(3) Uiso d . 1 . H C1' .5009(5) .3854(2) -.0473(4) .0267(11) Uani d . 1 . C C2' .4492(6) .4379(2) -.0892(4) .0337(13) Uani d . 1 . C H2' .5015 .4702 -.0950 .040 Uiso d R 1 . H C3' .3075(6) .4356(2) -.1230(4) .0346(13) Uani d . 1 . C H3' .2452 .4664 -.1563 .042 Uiso d R 1 . H C4' .2717(5) .3816(2) -.1016(4) .0274(12) Uani d . 1 . C C5' .1367(5) .3562(2) -.1175(4) .0305(12) Uani d . 1 . C C6' .1175(5) .3435(2) -.0044(4) .0281(12) Uani d . 1 . C C7' .0621(5) .2993(2) .0346(4) .0321(12) Uani d . 1 . C H7' .0290 .2655 -.0075 .038 Uiso d R 1 . H C8' .0596(5) .3121(2) .1460(4) .0325(12) Uani d . 1 . C H8' .0249 .2888 .1938 .039 Uiso d R 1 . H C9' .1162(5) .3638(2) .1746(4) .0278(12) Uani d . 1 . C C10' .1354(5) .4013(2) .2787(4) .0304(12) Uani d . 1 . C C11' .2680(6) .4298(2) .3040(4) .0318(12) Uani d . 1 . C C12' .2986(6) .4843(2) .2835(4) .0420(14) Uani d . 1 . C H12' .2334 .5144 .2524 .050 Uiso d R 1 . H C13' .4409(6) .4884(2) .3172(5) .0419(15) Uani d . 1 . C H13' .4906 .5217 .3125 .050 Uiso d R 1 . H C14' .4969(6) .4367(2) .3577(4) .0334(13) Uani d . 1 . C C15' .6448(6) .4162(2) .3986(4) .0372(14) Uani d . 1 . C C16' .6746(5) .3784(2) .3088(4) .0319(13) Uani d . 1 . C C17' .7403(5) .3272(2) .3142(4) .0351(13) Uani d . 1 . C H17' .7803 .3051 .3818 .042 Uiso d R 1 . H C18' .7399(5) .3118(2) .2014(4) .0355(13) Uani d . 1 . C H18' .7783 .2776 .1793 .043 Uiso d R 1 . H C19' .6731(5) .3549(2) .1305(4) .0307(12) Uani d . 1 . C C20' .6455(5) .3648(2) .0043(4) .0291(12) Uani d . 1 . C C21' .1224(6) .3010(2) -.1865(4) .0425(15) Uani d . 1 . C H21D .1938 .2745 -.1483 .064 Uiso d R 1 . H H21E .0364 .2847 -.1934 .064 Uiso d R 1 . H H21F .1289 .3092 -.2606 .064 Uiso d R 1 . H C22' .0228(6) .3985(2) -.1811(5) .0451(15) Uani d . 1 . C H22D .0307 .4331 -.1384 .068 Uiso d R 1 . H H22E .0293 .4066 -.2553 .068 Uiso d R 1 . H H22F -.0632 .3821 -.1881 .068 Uiso d R 1 . H C23' .0195(6) .4460(3) .2546(5) .048(2) Uani d . 1 . C H23D .0220 .4696 .1921 .072 Uiso d R 1 . H H23E -.0656 .4272 .2359 .072 Uiso d R 1 . H H23F .0295 .4692 .3205 .072 Uiso d R 1 . H C24' .1279(6) .3645(2) .3786(4) .0430(15) Uani d . 1 . C H24D .2000 .3362 .3948 .065 Uiso d R 1 . H H24E .1375 .3880 .4441 .065 Uiso d R 1 . H H24F .0424 .3461 .3595 .065 Uiso d R 1 . H C25' .6737(6) .3820(3) .5093(4) .048(2) Uani d . 1 . C H25D .6150 .3501 .4959 .073 Uiso d R 1 . H H25E .7664 .3685 .5333 .073 Uiso d R 1 . H H25F .6567 .4056 .5673 .073 Uiso d R 1 . H C26' .7367(6) .4677(3) .4205(5) .053(2) Uani d . 1 . C H26D .7195 .4894 .3517 .080 Uiso d R 1 . H H26E .7198 .4914 .4784 .080 Uiso d R 1 . H H26F .8295 .4543 .4444 .080 Uiso d R 1 . H C27' .7429(6) .4093(2) -.0129(4) .0423(14) Uani d . 1 . C H27D .7254 .4447 .0200 .063 Uiso d R 1 . H H27E .8351 .3968 .0227 .063 Uiso d R 1 . H H27F .7282 .4146 -.0926 .063 Uiso d R 1 . H C28' .6737(6) .3091(2) -.0502(4) .0378(13) Uani d . 1 . C H28D .6135 .2810 -.0387 .057 Uiso d R 1 . H H28E .6589 .3143 -.1300 .057 Uiso d R 1 . H H28F .7658 .2965 -.0147 .057 Uiso d R 1 . H N1 .4153(4) .1471(2) .4481(3) .0267(10) Uani d . 1 . N H1N .415(5) .184(2) .467(4) .035(15) Uiso d . 1 . H N2 .1814(5) .1121(2) .5861(3) .0323(11) Uani d . 1 . N H2N .230(7) .083(3) .587(6) .08(3) Uiso d . 1 . H N3 .4249(5) .0995(2) .8538(3) .0334(11) Uani d . 1 . N H3N .424(6) .138(2) .879(5) .06(2) Uiso d . 1 . H N4 .6640(5) .1087(2) .7026(3) .0316(10) Uani d . 1 . N H4N .617(6) .075(2) .680(5) .057(19) Uiso d . 1 . H C1 .5314(5) .1151(2) .4581(4) .0289(12) Uani d . 1 . C C2 .4907(6) .0617(2) .4175(4) .0356(13) Uani d . 1 . C H2 .5494 .0297 .4149 .043 Uiso d R 1 . H C3 .3480(6) .0621(2) .3834(4) .0350(13) Uani d . 1 . C H3 .2916 .0309 .3512 .042 Uiso d R 1 . H C4 .3026(5) .1156(2) .4024(4) .0292(12) Uani d . 1 . C C5 .1608(5) .1390(2) .3864(4) .0313(12) Uani d . 1 . C C6 .1406(5) .1514(2) .4996(4) .0291(12) Uani d . 1 . C C7 .0757(5) .1952(2) .5375(5) .0355(13) Uani d . 1 . C H7 .0352 .2288 .4950 .043 Uiso d R 1 . H C8 .0782(6) .1820(2) .6489(4) .0391(14) Uani d . 1 . C H8 .0396 .2049 .6964 .047 Uiso d R 1 . H C9 .1434(5) .1310(2) .6778(4) .0320(12) Uani d . 1 . C C10 .1694(6) .0932(2) .7827(4) .0417(15) Uani d . 1 . C C11 .3112(6) .0677(2) .8116(4) .0385(14) Uani d . 1 . C C12 .3563(8) .0138(2) .7976(5) .054(2) Uani d . 1 . C H12 .2993 -.0179 .7696 .065 Uiso d R 1 . H C13 .4986(7) .0131(3) .8319(5) .053(2) Uani d . 1 . C H13 .5577 -.0190 .8306 .063 Uiso d R 1 . H C14 .5409(6) .0668(2) .8675(4) .0366(14) Uani d . 1 . C C15 .6806(6) .0902(3) .9061(4) .0411(15) Uani d . 1 . C C16 .7023(5) .1269(2) .8141(4) .0327(13) Uani d . 1 . C C17 .7601(5) .1785(2) .8154(4) .0387(14) Uani d . 1 . C H17 .7958 .2018 .8811 .046 Uiso d R 1 . H C18 .7560(5) .1924(2) .7024(4) .0367(13) Uani d . 1 . C H18 .7888 .2262 .6774 .044 Uiso d R 1 . H C19 .6979(5) .1486(2) .6345(4) .0289(12) Uani d . 1 . C C20 .6718(5) .1371(2) .5080(4) .0296(12) Uani d . 1 . C C21 .0579(6) .0952(3) .3232(5) .049(2) Uani d . 1 . C H21A .0739 .0605 .3665 .073 Uiso d R 1 . H H21B -.0321 .1097 .3149 .073 Uiso d R 1 . H H21C .0677 .0879 .2496 .073 Uiso d R 1 . H C22 .1346(6) .1944(2) .3158(4) .0427(15) Uani d . 1 . C H22A .1994 .2217 .3551 .064 Uiso d R 1 . H H22B .1446 .1873 .2423 .064 Uiso d R 1 . H H22C .0447 .2092 .3075 .064 Uiso d R 1 . H C23 .0654(7) .0460(3) .7549(5) .062(2) Uani d . 1 . C H23A .0766 .0239 .6928 .093 Uiso d R 1 . H H23B .0803 .0219 .8203 .093 Uiso d R 1 . H H23C -.0248 .0623 .7347 .093 Uiso d R 1 . H C24 .1490(6) .1289(3) .8804(4) .050(2) Uani d . 1 . C H24A .2132 .1588 .8973 .074 Uiso d R 1 . H H24B .0588 .1453 .8603 .074 Uiso d R 1 . H H24C .1639 .1048 .9459 .074 Uiso d R 1 . H C25 .7863(7) .0406(3) .9305(5) .060(2) Uani d . 1 . C H25A .7750 .0185 .8630 .090 Uiso d R 1 . H H25B .8756 .0557 .9543 .090 Uiso d R 1 . H H25C .7744 .0168 .9895 .090 Uiso d R 1 . H C26 .7026(6) .1253(3) 1.0148(4) .054(2) Uani d . 1 . C H26A .6363 .1561 .9991 .080 Uiso d R 1 . H H26B .6906 .1016 1.0739 .080 Uiso d R 1 . H H26C .7918 .1406 1.0387 .080 Uiso d R 1 . H C27 .7772(5) .0926(2) .4937(4) .0388(14) Uani d . 1 . C H27A .7662 .0574 .5286 .058 Uiso d R 1 . H H27B .7651 .0865 .4145 .058 Uiso d R 1 . H H27C .8665 .1063 .5295 .058 Uiso d R 1 . H C28 .6900(6) .1922(2) .4510(4) .0409(14) Uani d . 1 . C H28A .6244 .2203 .4590 .061 Uiso d R 1 . H H28B .7796 .2055 .4869 .061 Uiso d R 1 . H H28C .6782 .1857 .3720 .061 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 S1A .0314(11) .0305(9) .0230(8) -.0040(8) .0082(7) -.0021(7) C2A .048(5) .038(4) .023(4) .008(4) .011(4) -.003(3) O1A .062(3) .038(2) .024(2) .002(2) .014(2) -.004(2) C1A .045(4) .038(3) .032(3) -.011(3) .012(3) .004(2) S1AA .050(4) .038(3) .037(3) .002(3) .016(3) .004(3) C2AA .059(13) .056(12) .053(12) -.010(9) .018(9) .001(8) S1A' .0332(11) .0321(10) .0251(9) .0001(8) .0072(8) .0007(7) C2A' .057(6) .041(4) .030(4) -.013(5) .010(4) .004(3) S1AB .035(3) .029(3) .028(3) -.002(2) .008(2) -.002(2) C2AB .035(10) .038(10) .027(9) .003(9) .001(8) .007(7) O1A' .058(3) .038(2) .028(2) .000(2) .017(2) .004(2) C1A' .039(3) .042(3) .030(3) -.001(3) .006(3) -.007(2) N1' .033(3) .023(2) .021(2) .000(2) .007(2) .000(2) N2' .036(3) .029(3) .026(2) -.003(2) .011(2) -.002(2) N3' .040(3) .029(3) .029(2) -.003(2) .011(2) -.001(2) N4' .035(3) .035(3) .023(2) -.005(2) .010(2) -.004(2) C1' .034(3) .027(3) .019(2) -.006(2) .008(2) -.006(2) C2' .047(4) .022(3) .034(3) -.006(3) .016(3) -.002(2) C3' .046(4) .023(3) .035(3) .006(3) .013(3) .004(2) C4' .032(3) .033(3) .015(2) .001(2) .005(2) -.003(2) C5' .032(3) .033(3) .023(3) .004(2) .005(2) -.004(2) C6' .022(3) .032(3) .027(3) .007(2) .002(2) -.005(2) C7' .025(3) .030(3) .041(3) -.003(2) .008(2) .000(2) C8' .031(3) .035(3) .033(3) .001(2) .012(2) .004(2) C9' .025(3) .035(3) .023(3) .006(2) .006(2) .006(2) C10' .029(3) .038(3) .026(3) .004(2) .011(2) .002(2) C11' .041(3) .036(3) .020(3) .002(3) .013(2) -.005(2) C12' .050(4) .042(3) .035(3) .002(3) .014(3) .003(3) C13' .063(4) .028(3) .040(3) -.015(3) .021(3) -.004(2) C14' .041(3) .042(3) .022(3) -.014(3) .015(2) -.009(2) C15' .040(3) .049(3) .023(3) -.018(3) .009(2) -.008(2) C16' .034(3) .043(3) .018(3) -.012(3) .005(2) -.002(2) C17' .031(3) .046(3) .026(3) -.007(3) .004(2) .009(2) C18' .033(3) .037(3) .037(3) -.001(3) .010(3) -.001(2) C19' .036(3) .030(3) .028(3) -.006(2) .011(2) -.003(2) C20' .032(3) .033(3) .024(3) -.005(2) .010(2) -.008(2) C21' .041(4) .051(4) .032(3) -.011(3) .005(3) -.017(3) C22' .036(3) .058(4) .036(3) .010(3) .005(3) .009(3) C23' .044(4) .061(4) .037(3) .017(3) .010(3) -.003(3) C24' .037(3) .062(4) .030(3) -.002(3) .010(3) .004(3) C25' .042(4) .076(5) .028(3) -.011(3) .011(3) -.002(3) C26' .057(4) .069(4) .039(3) -.035(4) .020(3) -.016(3) C27' .043(4) .055(4) .033(3) -.016(3) .016(3) -.006(3) C28' .036(3) .049(3) .027(3) -.002(3) .007(2) -.010(2) N1 .031(3) .025(2) .024(2) .000(2) .008(2) .001(2) N2 .042(3) .030(3) .026(2) -.002(2) .011(2) -.001(2) N3 .040(3) .032(3) .025(2) .001(2) .006(2) .000(2) N4 .038(3) .032(3) .023(2) .001(2) .008(2) .002(2) C1 .030(3) .037(3) .021(3) .003(2) .009(2) .005(2) C2 .041(4) .030(3) .035(3) .002(3) .011(3) -.001(2) C3 .050(4) .024(3) .032(3) -.009(3) .013(3) -.006(2) C4 .036(3) .029(3) .022(3) -.010(2) .008(2) .000(2) C5 .032(3) .034(3) .024(3) -.009(2) .003(2) .002(2) C6 .029(3) .031(3) .027(3) -.007(2) .007(2) .002(2) C7 .033(3) .030(3) .043(3) -.005(2) .010(3) -.004(2) C8 .042(4) .044(3) .035(3) -.013(3) .016(3) -.016(3) C9 .038(3) .031(3) .028(3) -.013(3) .011(2) -.006(2) C10 .052(4) .049(4) .025(3) -.018(3) .011(3) -.003(2) C11 .055(4) .043(3) .021(3) -.012(3) .014(3) .001(2) C12 .092(6) .030(3) .042(4) -.012(3) .023(4) -.004(3) C13 .079(5) .038(4) .045(4) .015(3) .027(4) .007(3) C14 .054(4) .035(3) .020(3) .011(3) .011(3) .004(2) C15 .044(4) .060(4) .021(3) .022(3) .013(3) .007(3) C16 .027(3) .048(3) .019(3) .010(3) .002(2) -.002(2) C17 .035(3) .045(3) .032(3) .005(3) .005(3) -.011(3) C18 .032(3) .039(3) .038(3) -.003(3) .008(3) -.002(2) C19 .027(3) .034(3) .024(3) .003(2) .006(2) .000(2) C20 .031(3) .034(3) .024(3) .000(2) .009(2) .006(2) C21 .047(4) .059(4) .036(3) -.013(3) .005(3) -.007(3) C22 .039(4) .052(4) .035(3) .009(3) .008(3) .017(3) C23 .072(5) .077(5) .032(3) -.043(4) .004(3) .010(3) C24 .036(4) .084(5) .029(3) -.008(3) .010(3) -.005(3) C25 .056(4) .079(5) .047(4) .029(4) .020(3) .022(3) C26 .054(4) .081(5) .023(3) .009(4) .009(3) -.004(3) C27 .036(3) .051(4) .031(3) .004(3) .013(3) .001(3) C28 .040(4) .050(4) .032(3) -.005(3) .011(3) .011(3) 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 S1A O1A . 1.529(4) ? S1A C2A . 1.778(8) ? S1A C1A . 1.798(5) ? C2A H2AA . .96 ? C2A H2AB . .96 ? C2A H2AC . .96 ? O1A S1AA . 1.652(7) ? C1A S1AA . 1.768(8) ? C1A H1AD . .96 ? C1A H1AE . .96 ? C1A H1AF . .96 ? C1A H1AA . .96 ? C1A H1AB . .96 ? C1A H1AC . .96 ? S1AA C2AA . 1.80(3) ? C2AA H2AD . .96 ? C2AA H2AE . .96 ? C2AA H2AF . .96 ? S1A' O1A' . 1.530(4) ? S1A' C1A' . 1.788(5) ? S1A' C2A' . 1.784(8) ? C2A' H2AG . .96 ? C2A' H2AH . .96 ? C2A' H2AI . .96 ? C2A' H2AJ . 1.10(3) ? C2A' H2AL . 1.06(3) ? S1AB O1A' . 1.617(6) ? S1AB C2AB . 1.80(3) ? S1AB C1A' . 1.796(7) ? C2AB H2AJ . .96 ? C2AB H2AK . .96 ? C2AB H2AL . .96 ? C1A' H1AM . .96 ? C1A' H1AN . .96 ? C1A' H1AO . .96 ? C1A' H1AJ . .96 ? C1A' H1AK . .96 ? C1A' H1AL . .96 ? N1' C1' . 1.375(6) ? N1' C4' . 1.377(6) ? N1' H1'N . .94(5) ? N2' C9' . 1.376(6) ? N2' C6' . 1.382(6) ? N2' H2'N . .83(5) ? N3' C14' . 1.367(6) ? N3' C11' . 1.380(7) ? N3' H3'N . .87(5) ? N4' C16' . 1.371(6) ? N4' C19' . 1.387(6) ? N4' H4'N . .91(7) ? C1' C2' . 1.368(7) ? C1' C20' . 1.506(7) ? C2' C3' . 1.402(7) ? C2' H2' . .96 ? C3' C4' . 1.380(7) ? C3' H3' . .96 ? C4' C5' . 1.494(7) ? C5' C6' . 1.503(7) ? C5' C21' . 1.535(7) ? C5' C22' . 1.541(7) ? C6' C7' . 1.358(7) ? C7' C8' . 1.417(7) ? C7' H7' . .96 ? C8' C9' . 1.361(7) ? C8' H8' . .96 ? C9' C10' . 1.523(7) ? C10' C11' . 1.492(7) ? C10' C23' . 1.532(7) ? C10' C24' . 1.532(7) ? C11' C12' . 1.369(7) ? C12' C13' . 1.412(8) ? C12' H12' . .96 ? C13' C14' . 1.361(7) ? C13' H13' . .96 ? C14' C15' . 1.524(8) ? C15' C16' . 1.518(7) ? C15' C26' . 1.532(7) ? C15' C25' . 1.535(7) ? C16' C17' . 1.355(7) ? C17' C18' . 1.439(7) ? C17' H17' . .96 ? C18' C19' . 1.367(7) ? C18' H18' . .96 ? C19' C20' . 1.517(7) ? C20' C28' . 1.529(7) ? C20' C27' . 1.533(7) ? C21' H21D . .96 ? C21' H21E . .96 ? C21' H21F . .96 ? C22' H22D . .96 ? C22' H22E . .96 ? C22' H22F . .96 ? C23' H23D . .96 ? C23' H23E . .96 ? C23' H23F . .96 ? C24' H24D . .96 ? C24' H24E . .96 ? C24' H24F . .96 ? C25' H25D . .96 ? C25' H25E . .96 ? C25' H25F . .96 ? C26' H26D . .96 ? C26' H26E . .96 ? C26' H26F . .96 ? C27' H27D . .96 ? C27' H27E . .96 ? C27' H27F . .96 ? C28' H28D . .96 ? C28' H28E . .96 ? C28' H28F . .96 ? N1 C1 . 1.374(6) ? N1 C4 . 1.371(6) ? N1 H1N . .89(5) ? N2 C6 . 1.374(6) ? N2 C9 . 1.377(6) ? N2 H2N . .83(7) ? N3 C14 . 1.373(7) ? N3 C11 . 1.375(7) ? N3 H3N . .96(6) ? N4 C16 . 1.385(6) ? N4 C19 . 1.385(6) ? N4 H4N . .94(6) ? C1 C2 . 1.376(7) ? C1 C20 . 1.504(7) ? C2 C3 . 1.409(7) ? C2 H2 . .96 ? C3 C4 . 1.371(7) ? C3 H3 . .96 ? C4 C5 . 1.509(7) ? C5 C6 . 1.504(7) ? C5 C21 . 1.535(7) ? C5 C22 . 1.540(7) ? C6 C7 . 1.370(7) ? C7 C8 . 1.407(7) ? C7 H7 . .96 ? C8 C9 . 1.350(7) ? C8 H8 . .96 ? C9 C10 . 1.526(7) ? C10 C11 . 1.509(8) ? C10 C24 . 1.531(7) ? C10 C23 . 1.533(7) ? C11 C12 . 1.365(8) ? C12 C13 . 1.404(9) ? C12 H12 . .96 ? C13 C14 . 1.373(8) ? C13 H13 . .96 ? C14 C15 . 1.500(8) ? C15 C16 . 1.504(7) ? C15 C26 . 1.536(7) ? C15 C25 . 1.540(7) ? C16 C17 . 1.364(7) ? C17 C18 . 1.424(7) ? C17 H17 . .96 ? C18 C19 . 1.359(7) ? C18 H18 . .96 ? C19 C20 . 1.529(7) ? C20 C28 . 1.518(7) ? C20 C27 . 1.538(7) ? C21 H21A . .96 ? C21 H21B . .96 ? C21 H21C . .96 ? C22 H22A . .96 ? C22 H22B . .96 ? C22 H22C . .96 ? C23 H23A . .96 ? C23 H23B . .96 ? C23 H23C . .96 ? C24 H24A . .96 ? C24 H24B . .96 ? C24 H24C . .96 ? C25 H25A . .96 ? C25 H25B . .96 ? C25 H25C . .96 ? C26 H26A . .96 ? C26 H26B . .96 ? C26 H26C . .96 ? C27 H27A . .96 ? C27 H27B . .96 ? C27 H27C . .96 ? C28 H28A . .96 ? C28 H28B . .96 ? C28 H28C . .96 ? _cod_database_code 2012372