TITL C15H12O4 CELL 0.71073 8.4701 9.8439 14.4740 90.000 90.000 90.000 ZERR 4.00 0.0012 0.0014 0.0020 0.000 0.000 0.000 LATT -1 SYMM 0.5-X, -Y, 0.5+Z SYMM -X, 0.5+Y, 0.5-Z SYMM 0.5+X, 0.5-Y, -Z SFAC C H O UNIT 60 48 16 WGHT 0.064800 0.244500 FVAR 0.52363 O1 3 0.027159 0.244664 0.120631 11.00000 0.04298 0.02508 = 0.01638 -0.00143 -0.00101 -0.00015 O2 3 0.193729 0.419901 0.141278 11.00000 0.03906 0.04234 = 0.01971 -0.00012 -0.00527 -0.00902 O3 3 -0.152323 0.424479 0.204658 11.00000 0.03791 0.03026 = 0.02175 0.00465 -0.00699 0.00449 O4 3 -0.151824 0.381130 0.642721 11.00000 0.03477 0.03819 = 0.01838 -0.00366 -0.00052 0.00619 H4O 2 -0.219699 0.453156 0.666172 11.00000 0.12677 C1 1 0.119079 0.346770 0.090035 11.00000 0.03080 0.02766 = 0.01879 0.00090 -0.00140 0.00041 C2 1 0.015671 0.234250 0.219154 11.00000 0.03909 0.02548 = 0.01645 0.00141 -0.00336 0.00121 H2A 2 0.124834 0.237910 0.245706 11.00000 0.02755 H2B 2 -0.028520 0.144645 0.229923 11.00000 0.02980 C3 1 -0.088842 0.344689 0.257437 11.00000 0.02533 0.02231 = 0.01855 0.00173 -0.00239 -0.00289 C4 1 -0.109816 0.352189 0.358666 11.00000 0.02302 0.02280 = 0.01739 0.00179 -0.00021 -0.00011 C5 1 -0.205113 0.453216 0.396722 11.00000 0.02530 0.02082 = 0.02351 0.00247 -0.00206 0.00038 H5 2 -0.266655 0.509905 0.358864 11.00000 0.04080 C6 1 -0.221088 0.465708 0.491354 11.00000 0.02134 0.02217 = 0.02622 -0.00035 0.00089 0.00308 H6 2 -0.283647 0.534606 0.512729 11.00000 0.03857 C7 1 -0.140229 0.376702 0.549706 11.00000 0.02133 0.02528 = 0.01711 0.00162 -0.00018 -0.00074 C8 1 -0.045024 0.275559 0.512506 11.00000 0.03086 0.03108 = 0.01888 0.00588 0.00068 0.00617 H8 2 0.011137 0.214405 0.556378 11.00000 0.04302 C9 1 -0.029708 0.263040 0.418171 11.00000 0.02975 0.02398 = 0.02155 0.00382 0.00101 0.00637 H9 2 0.030063 0.189923 0.392303 11.00000 0.03603 C10 1 0.117476 0.358379 -0.012360 11.00000 0.02582 0.02906 = 0.01795 0.00116 -0.00115 0.00260 C11 1 0.202843 0.462871 -0.052151 11.00000 0.03102 0.03199 = 0.02378 -0.00282 -0.00357 -0.00232 H11 2 0.257767 0.522365 -0.017132 11.00000 0.03558 C12 1 0.200706 0.479967 -0.147322 11.00000 0.03374 0.04095 = 0.02304 0.00532 0.00406 0.00005 H12 2 0.260825 0.557136 -0.172225 11.00000 0.03184 C13 1 0.115365 0.391730 -0.202554 11.00000 0.02768 0.04273 = 0.01726 0.00430 0.00021 0.00478 H13 2 0.130461 0.388548 -0.270389 11.00000 0.01674 C14 1 0.030621 0.285502 -0.162564 11.00000 0.02917 0.03785 = 0.02066 -0.00339 0.00010 0.00106 H14 2 -0.032583 0.214757 -0.204675 11.00000 0.05809 C15 1 0.031190 0.268584 -0.067438 11.00000 0.02596 0.02754 = 0.01985 -0.00084 -0.00035 0.00242 H15 2 -0.024178 0.201502 -0.039890 11.00000 0.01550 HKLF 4 END