#------------------------------------------------------------------------------ #$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $ #$Revision: 14 $ #$URL: svn://www.crystallography.net/cod/cif/2/2000294.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_2000294 _journal_name_full 'Acta Cryst. C' _journal_year 1991 _journal_volume 47 _journal_page_first 1554 _journal_page_last 1557 loop_ _publ_author_name 'Driessen, R.A.J.' 'Fraanje, J.' _chemical_formula_sum 'C27 H32 N2 O7' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P1' _symmetry_space_group_name_Hall ? _cell_length_a 11.0760(10) _cell_length_b 11.3140(10) _cell_length_c 12.1550(10) _cell_angle_alpha 104.410(10) _cell_angle_beta 102.020(10) _cell_angle_gamma 89.370(10) _cell_volume 1441.6(3) _cell_formula_units_Z 2 _exptl_crystal_density_diffrn 1.16 _exptl_crystal_density_meas ? _exptl_crystal_F_000 534 _exptl_absorpt_coefficient_mu .655 _diffrn_radiation_type cu _diffrn_radiation_wavelength 1.54184 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv C1A .0000 .0000 .0000 .055(8) C2A .0230(10) -.1340(10) -.0170(10) .044(6) C3A -.0543(9) -.1970(10) .0395(9) .034(5) C4A -.0210(10) -.1510(10) .1733(9) .039(6) C5A -.1020(10) -.2170(10) .2290(10) .044(6) C6A -.2340(10) -.1840(10) .1944(9) .038(6) C7A -.2840(9) -.2158(9) .0610(10) .038(6) C8A -.1931(9) -.1861(9) -.0121(8) .033(5) C9A -.2270(10) -.0600(10) -.0330(10) .043(6) C10A -.2310(10) -.2870(10) -.1270(10) .044(6) C11A -.2460(10) -.3980(10) -.0800(10) .045(6) C12A -.3330(10) -.5030(10) -.1590(10) .068(9) C13A -.4360(10) -.3840(10) -.0310(10) .055(8) C14A -.344(2) -.034(2) .290(2) .110(10) C15A -.391(2) -.155(2) .291(2) .13(2) C16A .1150(10) -.1760(10) .2160(10) .053(7) C17A .310(2) -.095(2) .308(2) .14(2) C18A -.164(2) .1400(10) -.0520(10) .069(9) C19A -.1050(10) .2450(10) .0480(10) .052(7) C20A -.102(2) .2480(10) .1620(10) .080(10) C21A -.047(2) .345(2) .2530(10) .090(10) C22A .007(2) .4460(10) .220(2) .100(10) C23A .002(2) .4400(10) .1030(10) .080(10) C24A -.0480(10) .3430(10) .0240(10) .061(8) N1A -.1340(10) .0198(9) -.0276(9) .050(6) N2A -.3139(8) -.3508(9) .0112(9) .046(5) O1A -.3363(8) -.0368(8) -.0608(8) .059(6) O2A -.4512(9) -.4787(9) -.1264(9) .065(6) O3A -.5242(8) -.3410(10) .0085(9) .071(6) O4A -.2412(8) -.0525(8) .2337(8) .056(5) O5A -.3091(9) -.2360(10) .2514(8) .065(6) O6A .1542(9) -.2760(10) .2030(10) .079(7) O7A .1801(9) -.0740(10) .2690(10) .087(7) C1B .4510(10) .0710(10) .7610(10) .056(8) C2B .4810(10) .2070(10) .7740(10) .048(7) C3B .3686(9) .2639(9) .7099(9) .037(5) C4B .3380(10) .2080(10) .5810(10) .040(6) C5B .2240(10) .2670(10) .5242(9) .043(6) C6B .1150(10) .2400(10) .5678(9) .037(5) C7B .1338(9) .2855(9) .7015(9) .033(5) C8B .2602(9) .2568(9) .7719(9) .035(5) C9B .2440(10) .1360(10) .8040(10) .044(6) C10B .2780(10) .3650(10) .8841(9) .041(6) C11B .2370(10) .4720(10) .8320(10) .044(6) C12B .1850(10) .5820(10) .9080(10) .062(8) C13B .0230(10) .4610(10) .7800(10) .049(7) C14B -.026(2) .083(2) .484(2) .110(10) C15B -.0900(10) .198(2) .487(2) .080(10) C16B .4480(10) .2180(10) .5300(10) .056(8) C17B .588(2) .358(2) .493(2) .090(10) C18B .321(2) -.0620(10) .8260(10) .070(10) C19B .3130(10) -.1700(10) .7180(10) .061(8) C20B .244(2) -.1690(10) .6070(10) .080(10) C21B .248(3) -.272(2) .517(2) .13(2) C22B .304(2) -.371(2) .523(2) .11(2) C23B .375(2) -.3740(10) .632(2) .100(10) C24B .381(2) -.2710(10) .7310(10) .070(10) N1B .3350(10) .0571(9) .7992(9) .050(6) N2B .1258(8) .4205(8) .7404(8) .038(5) O1B .1497(8) .1156(8) .8352(8) .055(5) O2B .0518(8) .5616(8) .8726(8) .059(5) O3B -.0839(8) .4224(9) .7438(8) .063(6) O4B .0935(8) .1100(7) .5430(7) .052(5) O5B .0085(7) .2856(8) .5108(7) .054(5) O6B .5060(10) .1340(10) .4920(10) .100(10) O7B .4803(9) .3356(9) .5377(9) .069(7) C1S .803(2) .698(2) .555(2) .110(7) C2S .886(2) .794(2) .611(2) .121(8) C3S .843(3) .888(3) .645(3) .160(10) C4S .724(2) .913(2) .639(2) .131(8) C5S .654(2) .825(2) .601(2) .115(7) C6S .701(2) .718(2) .556(2) .117(7) C7S .853(3) .596(3) .524(3) .180(10) H11A .038 .047 .090 0.07 H12A .045 .036 -.057 0.07 H21A .120 -.144 .020 0.07 H22A .003 -.178 -.110 0.07 H31A -.035 -.294 .021 0.07 H41A -.037 -.053 .198 0.07 H51A -.072 -.188 .324 0.07 H52A -.095 -.315 .199 0.07 H71A -.364 -.159 .054 0.07 H101A -.159 -.299 -.178 0.07 H102A -.317 -.268 -.181 0.07 H111A -.155 -.434 -.060 0.07 H121A -.300 -.591 -.145 0.07 H122A -.340 -.504 -.250 0.07 H141A -.416 .012 .243 0.07 H142A -.313 .022 .379 0.07 H151A -.483 -.176 .235 0.07 H152A -.396 -.157 .380 0.07 H171A .347 -.141 .233 0.07 H172A .318 -.153 .368 0.07 H173A .364 -.010 .352 0.07 H181A -.264 .147 -.068 0.07 H182A -.131 .145 -.129 0.07 H201A -.144 .171 .182 0.07 H211A -.043 .346 .343 0.07 H221A .050 .526 .287 0.07 H231A .040 .515 .078 0.07 H241A -.045 .337 -.067 0.07 H11B .442 .022 .671 0.07 H12B .526 .035 .815 0.07 H21B .560 .216 .736 0.07 H22B .502 .255 .866 0.07 H31B .389 .359 .715 0.07 H41B .315 .110 .563 0.07 H51B .207 .231 .430 0.07 H52B .242 .365 .546 0.07 H71B .059 .236 .719 0.07 H101B .374 .377 .931 0.07 H102B .220 .350 .942 0.07 H111B .319 .506 .810 0.07 H121B .213 .667 .891 0.07 H122B .217 .586 1.000 0.07 H141B -.071 .027 .525 0.07 H142B -.027 .034 .394 0.07 H151B -.144 .218 .555 0.07 H152B -.152 .195 .403 0.07 H171B .570 .309 .402 0.07 H172B .666 .320 .541 0.07 H173B .613 .452 .499 0.07 H181B .237 -.064 .860 0.07 H182B .401 -.073 .892 0.07 H201B .191 -.092 .592 0.07 H211B .196 -.268 .431 0.07 H221B .297 -.448 .447 0.07 H231B .426 -.455 .641 0.07 H241B .437 -.274 .815 0.07 H21S .986 .784 .622 0.07 H31S .909 .965 .688 0.07 H41S .693 1.006 .666 0.07 H51S .556 .832 .602 0.07 H61S .634 .642 .516 0.07 H71S .909 .575 .602 0.07 H72S .913 .605 .466 0.07 H73S .787 .519 .480 0.07