TITL Wortmannin C23H24O8 (Sigma) from H2O/MeOH C2 Z=4 CELL 1.5418 19.7668 7.4124 15.8915 90. 109.706 90. ZERR 4 .0061 .0016 .0041 .0 .020 .0 LATT -7 SYMM -X,Y,-Z SFAC C H O UNIT 92 96 32 L.S. 20 ACTA OMIT 3 -3 0 OMIT 1 1 8 OMIT 11 1 0 OMIT 10 0 0 OMIT 2 4 1 OMIT 1 -1 6 OMIT 1 1 7 OMIT 10 0 1 OMIT 0 -2 5 OMIT -2 4 1 OMIT 0 0 -2 OMIT 0 0 8 OMIT -2 0 -1 OMIT 2 0 1 OMIT 0 0 2 OMIT 1 3 0 OMIT 1 -1 -3 WGHT 0.122400 1.572900 EXTI 0.001972 FVAR 38.97255 C1 1 0.66256 0.73613 0.37146 11.00000 0.04577 0.04080 = 0.04462 0.00188 0.00585 0.00427 AFIX 13 H1 2 0.66592 0.62330 0.34097 11.00000 -1.20000 AFIX 0 O2 3 0.70897 0.71832 0.46521 11.00000 0.05250 0.04742 = 0.05010 0.00502 0.00007 0.00900 C3 1 0.70669 0.83258 0.53016 11.00000 0.05353 0.04465 = 0.04672 0.00176 0.00282 -0.00419 O3 3 0.75401 0.82910 0.60177 11.00000 0.07422 0.05937 = 0.05458 0.00347 -0.00993 0.00403 C4 1 0.64320 0.94820 0.50490 11.00000 0.04823 0.05252 = 0.03959 -0.00249 0.00761 -0.00910 C5 1 0.58576 0.91367 0.42357 11.00000 0.04594 0.04266 = 0.04348 -0.00128 0.01421 -0.00792 C6 1 0.54181 1.05846 0.40841 11.00000 0.04243 0.04664 = 0.05135 -0.01178 0.01512 -0.00412 C7 1 0.48882 1.09360 0.32303 11.00000 0.03771 0.04420 = 0.05903 -0.00854 0.01462 -0.00177 O7 3 0.45283 1.23119 0.30506 11.00000 0.05907 0.05739 = 0.07843 -0.01332 0.00654 0.01541 C8 1 0.48476 0.94941 0.25494 11.00000 0.03506 0.04574 = 0.04358 -0.00173 0.01037 -0.00586 C9 1 0.52835 0.80147 0.27159 11.00000 0.03863 0.04060 = 0.04091 0.00028 0.01172 -0.00636 C10 1 0.58275 0.76043 0.36486 11.00000 0.04790 0.03480 = 0.04145 0.00017 0.01243 -0.00569 C11 1 0.51819 0.65244 0.20260 11.00000 0.04620 0.04374 = 0.05171 -0.00815 0.01747 -0.00347 AFIX 13 H11 2 0.49800 0.54688 0.22276 11.00000 -1.20000 AFIX 0 O11 3 0.58850 0.60474 0.20038 11.00000 0.05298 0.04962 = 0.05717 -0.00814 0.01832 0.00535 O11A 3 0.55156 0.32525 0.15711 11.00000 0.12354 0.06305 = 0.18610 -0.04796 0.06991 -0.01772 C11A 1 0.59768 0.43587 0.17529 11.00000 0.08599 0.05827 = 0.07063 -0.00979 0.03232 0.01242 C12A 1 0.67298 0.41501 0.17354 11.00000 0.09115 0.09433 = 0.07567 -0.00358 0.03104 0.04080 AFIX 137 H12A 2 0.68111 0.29135 0.16172 11.00000 -1.50000 H12B 2 0.70676 0.45010 0.23033 11.00000 -1.50000 H12C 2 0.67907 0.49028 0.12745 11.00000 -1.50000 AFIX 0 C12 1 0.46988 0.69876 0.10799 11.00000 0.06020 0.07187 = 0.04329 -0.01094 0.00881 0.00374 AFIX 23 H12D 2 0.49655 0.76915 0.07829 11.00000 -1.20000 H12E 2 0.45368 0.58882 0.07407 11.00000 -1.20000 AFIX 0 C13 1 0.40639 0.80462 0.11192 11.00000 0.05007 0.06369 = 0.04346 -0.00448 0.00787 -0.00570 C14 1 0.43287 0.98178 0.16119 11.00000 0.04997 0.05255 = 0.04924 0.00281 0.01039 0.00112 AFIX 13 H14 2 0.46100 1.04091 0.12875 11.00000 -1.20000 AFIX 0 C15 1 0.36365 1.09541 0.14173 11.00000 0.06644 0.07756 = 0.07112 0.00050 -0.01042 0.02287 AFIX 23 H15A 2 0.33617 1.05915 0.17923 11.00000 -1.20000 H15B 2 0.37433 1.22326 0.14979 11.00000 -1.20000 AFIX 0 C16 1 0.32408 1.04880 0.04295 11.00000 0.08764 0.10483 = 0.07239 0.00277 -0.00898 0.02514 AFIX 23 H16A 2 0.27291 1.03725 0.03178 11.00000 -1.20000 H16B 2 0.33150 1.14307 0.00462 11.00000 -1.20000 AFIX 0 C17 1 0.35442 0.87225 0.02421 11.00000 0.05908 0.09812 = 0.05289 -0.00059 -0.00200 0.00127 O17 3 0.33742 0.79610 -0.04693 11.00000 0.11609 0.14522 = 0.05709 -0.02062 -0.01918 0.02595 C18 1 0.36041 0.69442 0.15420 11.00000 0.05257 0.07381 = 0.08475 -0.00016 0.01078 -0.01739 AFIX 137 H18A 2 0.35017 0.57843 0.12585 11.00000 -1.50000 H18B 2 0.31619 0.75704 0.14635 11.00000 -1.50000 H18C 2 0.38612 0.67886 0.21686 11.00000 -1.50000 AFIX 0 C19 1 0.55810 0.58883 0.40252 11.00000 0.08160 0.04613 = 0.04986 0.00617 0.01646 -0.01600 AFIX 137 H19A 2 0.58920 0.56875 0.46284 11.00000 -1.50000 H19B 2 0.56017 0.48665 0.36635 11.00000 -1.50000 H19C 2 0.50968 0.60498 0.40166 11.00000 -1.50000 AFIX 0 C20 1 0.68943 0.88553 0.32684 11.00000 0.03780 0.04848 = 0.05801 0.00682 0.01093 0.00747 AFIX 23 H20A 2 0.65549 0.90803 0.26749 11.00000 -1.20000 H20B 2 0.69529 0.99577 0.36146 11.00000 -1.20000 AFIX 0 O20 3 0.75637 0.82934 0.32151 11.00000 0.05160 0.07834 = 0.08057 0.03171 0.02888 0.01959 C20M 1 0.78373 0.95128 0.27353 11.00000 0.06725 0.07624 = 0.08614 0.02361 0.03873 0.01396 AFIX 137 H20C 2 0.75139 0.95888 0.21303 11.00000 -1.50000 H20D 2 0.82986 0.91022 0.27375 11.00000 -1.50000 H20E 2 0.78868 1.06816 0.30097 11.00000 -1.50000 AFIX 0 C21 1 0.62876 1.10958 0.53356 11.00000 0.04845 0.06033 = 0.04866 -0.01602 0.00787 -0.00820 AFIX 43 H21 2 0.65735 1.16511 0.58596 11.00000 -1.20000 AFIX 0 O21 3 0.56711 1.18139 0.47634 11.00000 0.04986 0.05404 = 0.05924 -0.01878 0.01343 -0.00180 MERG 0 HKLF 4 REM Wortmannin C23H24O8 (Sigma) from H2O/MeOH C2 Z=4 REM R1 = 0.0568 for 3990 Fo > 4sig(Fo) and 0.0598 for all 4124 data REM 285 parameters refined using 1 restraints END