TITL C9H8O4 CELL 0.71073 8.9605 8.3220 10.6750 90.000 98.930 90.000 ZERR 4.00 0.0006 0.0006 0.0007 0.000 0.002 0.000 LATT 1 SYMM -X, 0.5+Y, 0.5-Z SFAC C H O UNIT 36 32 16 WGHT 0.072100 FVAR 0.31506 O1 3 0.389063 0.125548 0.404154 11.00000 0.03448 0.01522 = 0.02709 0.00061 0.01354 0.00461 O2 3 0.511828 0.167298 0.238277 11.00000 0.02600 0.02503 = 0.02538 -0.00169 0.00898 0.00018 O3 3 0.216796 0.201915 0.567554 11.00000 0.02972 0.01528 = 0.02763 0.00196 0.01008 -0.00225 O4 3 0.089904 0.936468 0.643377 11.00000 0.03481 0.01232 = 0.02729 0.00002 0.01469 -0.00036 H4O 2 0.127785 1.005927 0.602147 11.00000 0.04011 C1 1 0.471888 0.081225 0.315899 11.00000 0.02574 0.01970 = 0.02491 -0.00329 0.00612 0.00263 H1 2 0.490572 -0.035058 0.324667 11.00000 0.02437 C2 1 0.348158 0.292500 0.403684 11.00000 0.02420 0.01310 = 0.02173 -0.00064 0.00688 0.00151 H2A 2 0.440170 0.358935 0.416440 11.00000 0.02486 H2B 2 0.289230 0.320070 0.321884 11.00000 0.01945 C3 1 0.255402 0.317337 0.509550 11.00000 0.01652 0.01544 = 0.01793 -0.00052 0.00213 -0.00127 C4 1 0.214983 0.482236 0.539641 11.00000 0.01654 0.01505 = 0.01710 0.00039 0.00254 -0.00148 C5 1 0.134192 0.505749 0.641006 11.00000 0.01790 0.01501 = 0.01777 0.00263 0.00360 -0.00155 H5 2 0.107022 0.413101 0.686953 11.00000 0.02174 C6 1 0.093475 0.657626 0.674110 11.00000 0.02011 0.01715 = 0.01781 0.00044 0.00616 -0.00095 H6 2 0.035414 0.673959 0.746095 11.00000 0.03207 C7 1 0.132502 0.790181 0.606059 11.00000 0.01955 0.01415 = 0.01895 -0.00039 0.00410 -0.00053 C8 1 0.211197 0.769704 0.504454 11.00000 0.02144 0.01486 = 0.01829 0.00180 0.00537 -0.00267 H8 2 0.238515 0.861453 0.458710 11.00000 0.02957 C9 1 0.251926 0.616761 0.471728 11.00000 0.01893 0.01717 = 0.01695 0.00058 0.00514 -0.00112 H9 2 0.301822 0.600479 0.398845 11.00000 0.02882 HKLF 4 END