TITL SUCROSE IN P2(1) CELL 0.71073 7.783 8.7364 10.9002 90 102.984 90 ZERR 2 0.001 0.0012 0.0015 0 0.009 0 LATT -1 SYMM -X,0.5+Y,-Z SFAC C H O UNIT 24 44 22 L.S. 4 PLAN 20 BOND FMAP 2 WGHT 0.0337 0.571 FVAR 0.8487 O1 3 -0.13169 0.93544 0.87718 11.00000 0.02363 0.01763 0.01998 = -0.00032 0.00900 -0.00114 O2 3 -0.21409 0.78811 1.08113 11.00000 0.04651 0.03237 0.02472 = 0.00471 0.01423 0.00697 AFIX 147 H2 2 -0.22711 0.87675 1.10207 11.00000 -1.50000 AFIX 0 O3 3 -0.14510 0.52022 0.84837 11.00000 0.04947 0.01831 0.06622 = -0.00863 0.02444 -0.00987 AFIX 147 H3 2 -0.07336 0.45411 0.84091 11.00000 -1.50000 AFIX 0 O4 3 0.20245 0.58669 0.80895 11.00000 0.04879 0.02688 0.03556 = 0.01029 0.02064 0.01945 AFIX 147 H4 2 0.23454 0.56970 0.74356 11.00000 -1.50000 AFIX 0 O5 3 0.24769 0.89772 0.72915 11.00000 0.02178 0.02945 0.03050 = 0.00011 0.00852 -0.00125 AFIX 147 H5 2 0.32394 0.95770 0.76449 11.00000 -1.50000 AFIX 0 O6 3 -0.18368 1.23949 0.71225 11.00000 0.01381 0.02057 0.02343 = -0.00526 0.00016 0.00233 O7 3 -0.46094 1.09543 0.82673 11.00000 0.02613 0.03344 0.03726 = 0.00848 0.00831 0.00190 AFIX 147 H7 2 -0.36060 1.06136 0.84907 11.00000 -1.50000 AFIX 0 O8 3 -0.59010 1.23486 0.47750 11.00000 0.01961 0.02866 0.03190 = 0.00469 -0.00179 0.00360 AFIX 147 H8 2 -0.59618 1.32610 0.49367 11.00000 -1.50000 AFIX 0 O9 3 -0.29497 1.01603 0.42551 11.00000 0.02926 0.02031 0.02157 = -0.00467 0.00449 -0.00205 AFIX 147 H9 2 -0.30567 0.93720 0.46394 11.00000 -1.50000 AFIX 0 O10 3 0.12123 1.09888 0.52956 11.00000 0.02460 0.03374 0.02980 = 0.00562 0.01204 0.00244 AFIX 147 H10 2 0.16430 1.02618 0.57343 11.00000 -1.50000 AFIX 0 O11 3 -0.10854 0.98696 0.67141 11.00000 0.01729 0.01218 0.01919 = 0.00028 0.00225 -0.00121 C1 1 -0.20570 0.78209 0.85943 11.00000 0.02176 0.01902 0.02381 = 0.00063 0.00160 -0.00306 AFIX 13 H1 2 -0.28203 0.77375 0.77495 11.00000 -1.50000 AFIX 0 C2 1 -0.31562 0.76302 0.95687 11.00000 0.02752 0.02952 0.03027 = 0.00786 0.00930 0.00039 AFIX 23 H2A 2 -0.41305 0.83491 0.93933 11.00000 -1.50000 H2B 2 -0.36443 0.66042 0.95104 11.00000 -1.50000 AFIX 0 C3 1 -0.05768 0.66343 0.87428 11.00000 0.02766 0.01553 0.02379 = -0.00241 0.00781 -0.00260 AFIX 13 H3B 2 0.01086 0.66420 0.96149 11.00000 -1.50000 AFIX 0 C4 1 0.06449 0.69793 0.78579 11.00000 0.02968 0.01919 0.01933 = 0.00056 0.00529 0.00715 AFIX 13 H4B 2 -0.00164 0.69059 0.69816 11.00000 -1.50000 AFIX 0 C5 1 0.13455 0.85902 0.81271 11.00000 0.01988 0.02433 0.01283 = 0.00319 0.00218 0.00104 AFIX 13 H5B 2 0.20485 0.86243 0.89937 11.00000 -1.50000 AFIX 0 C6 1 -0.01400 0.97552 0.80024 11.00000 0.01846 0.01481 0.01410 = -0.00060 0.00296 -0.00207 AFIX 13 H6 2 0.03762 1.07565 0.82731 11.00000 -1.50000 AFIX 0 C7 1 -0.13021 1.14164 0.62414 11.00000 0.01798 0.01090 0.02077 = -0.00011 0.00359 -0.00003 C8 1 0.04331 1.20306 0.60329 11.00000 0.02035 0.02055 0.02785 = 0.00224 0.00685 -0.00133 AFIX 23 H8A 2 0.02332 1.30096 0.56048 11.00000 -1.50000 H8B 2 0.12397 1.21926 0.68406 11.00000 -1.50000 AFIX 0 C9 1 -0.28545 1.14304 0.50736 11.00000 0.01692 0.01551 0.02039 = 0.00390 0.00502 0.00059 AFIX 13 H9B 2 -0.27308 1.23504 0.45863 11.00000 -1.50000 AFIX 0 C10 1 -0.44463 1.16703 0.56515 11.00000 0.01663 0.01785 0.02372 = 0.00373 0.00287 0.00119 AFIX 13 H10B 2 -0.48082 1.06920 0.59541 11.00000 -1.50000 AFIX 0 C11 1 -0.37200 1.27263 0.67681 11.00000 0.01864 0.01522 0.02982 = 0.00085 0.00716 0.00355 AFIX 13 H11 2 -0.38814 1.37913 0.64832 11.00000 -1.50000 AFIX 0 C12 1 -0.45328 1.25216 0.78868 11.00000 0.02279 0.03221 0.02965 = -0.00570 0.01004 0.00285 AFIX 23 H12A 2 -0.38549 1.31042 0.85883 11.00000 -1.50000 H12B 2 -0.57188 1.29369 0.76846 11.00000 -1.50000 HKLF 4 1 1 0 0 0 1 0 0 0 1 END REM SUCROSE IN P2(1) REM R1 = 0.0511 for 2366 Fo > 4sig(Fo) and 0.0690 for all 2803 data REM 216 parameters refined using 1 restraints REM Highest difference peak 0.325, deepest hole -0.317, 1-sigma level 0.066