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 0.033700 0.571000 FVAR 0.84870 O1 3 -0.131694 0.935444 0.877178 11.00000 0.02363 0.01763 = 0.01998 -0.00032 0.00900 -0.00114 O2 3 -0.214093 0.788106 1.081133 11.00000 0.04651 0.03237 = 0.02472 0.00471 0.01423 0.00697 AFIX 147 H2 2 -0.227111 0.876745 1.102068 11.00000 -1.50000 AFIX 0 O3 3 -0.145099 0.520224 0.848374 11.00000 0.04947 0.01832 = 0.06622 -0.00863 0.02444 -0.00987 AFIX 147 H3 2 -0.073357 0.454114 0.840907 11.00000 -1.50000 AFIX 0 O4 3 0.202446 0.586695 0.808946 11.00000 0.04879 0.02688 = 0.03556 0.01029 0.02064 0.01945 AFIX 147 H4 2 0.234537 0.569702 0.743559 11.00000 -1.50000 AFIX 0 O5 3 0.247688 0.897720 0.729153 11.00000 0.02178 0.02945 = 0.03050 0.00011 0.00851 -0.00125 AFIX 147 H5 2 0.323942 0.957695 0.764491 11.00000 -1.50000 AFIX 0 O6 3 -0.183682 1.239489 0.712253 11.00000 0.01381 0.02057 = 0.02343 -0.00526 0.00016 0.00233 O7 3 -0.460944 1.095427 0.826725 11.00000 0.02613 0.03344 = 0.03726 0.00848 0.00831 0.00190 AFIX 147 H7 2 -0.360598 1.061356 0.849066 11.00000 -1.50000 AFIX 0 O8 3 -0.590098 1.234857 0.477504 11.00000 0.01961 0.02866 = 0.03190 0.00469 -0.00179 0.00360 AFIX 147 H8 2 -0.596179 1.326096 0.493669 11.00000 -1.50000 AFIX 0 O9 3 -0.294970 1.016028 0.425505 11.00000 0.02926 0.02031 = 0.02157 -0.00467 0.00449 -0.00205 AFIX 147 H9 2 -0.305666 0.937198 0.463939 11.00000 -1.50000 AFIX 0 O10 3 0.121231 1.098881 0.529558 11.00000 0.02460 0.03374 = 0.02980 0.00562 0.01204 0.00244 AFIX 147 H10 2 0.164296 1.026179 0.573427 11.00000 -1.50000 AFIX 0 O11 3 -0.108540 0.986958 0.671415 11.00000 0.01729 0.01218 = 0.01919 0.00028 0.00225 -0.00121 C1 1 -0.205698 0.782086 0.859435 11.00000 0.02176 0.01902 = 0.02381 0.00063 0.00160 -0.00306 AFIX 13 H1 2 -0.282033 0.773748 0.774955 11.00000 -1.50000 AFIX 0 C2 1 -0.315620 0.763019 0.956870 11.00000 0.02752 0.02952 = 0.03027 0.00786 0.00930 0.00039 AFIX 23 H2B 2 -0.413052 0.834909 0.939327 11.00000 -1.50000 H2A 2 -0.364431 0.660423 0.951038 11.00000 -1.50000 AFIX 0 C3 1 -0.057676 0.663433 0.874279 11.00000 0.02766 0.01553 = 0.02379 -0.00241 0.00781 -0.00260 AFIX 13 H3B 2 0.010861 0.664198 0.961490 11.00000 -1.50000 AFIX 0 C4 1 0.064486 0.697929 0.785789 11.00000 0.02968 0.01919 = 0.01933 0.00056 0.00529 0.00715 AFIX 13 H4B 2 -0.001643 0.690588 0.698163 11.00000 -1.50000 AFIX 0 C5 1 0.134552 0.859023 0.812706 11.00000 0.01988 0.02433 = 0.01283 0.00319 0.00218 0.00104 AFIX 13 H5B 2 0.204847 0.862433 0.899373 11.00000 -1.50000 AFIX 0 C6 1 -0.013996 0.975525 0.800238 11.00000 0.01846 0.01481 = 0.01410 -0.00060 0.00296 -0.00207 AFIX 13 H6 2 0.037624 1.075652 0.827312 11.00000 -1.50000 AFIX 0 C7 1 -0.130206 1.141642 0.624140 11.00000 0.01798 0.01090 = 0.02077 -0.00011 0.00359 -0.00003 C8 1 0.043311 1.203061 0.603290 11.00000 0.02035 0.02055 = 0.02785 0.00224 0.00685 -0.00133 AFIX 23 H8A 2 0.023319 1.300964 0.560480 11.00000 -1.50000 H8B 2 0.123967 1.219261 0.684061 11.00000 -1.50000 AFIX 0 C9 1 -0.285452 1.143037 0.507357 11.00000 0.01692 0.01551 = 0.02039 0.00390 0.00502 0.00058 AFIX 13 H9B 2 -0.273079 1.235040 0.458631 11.00000 -1.50000 AFIX 0 C10 1 -0.444628 1.167026 0.565148 11.00000 0.01663 0.01785 = 0.02372 0.00373 0.00287 0.00119 AFIX 13 H10B 2 -0.480820 1.069195 0.595409 11.00000 -1.50000 AFIX 0 C11 1 -0.371995 1.272625 0.676806 11.00000 0.01864 0.01522 = 0.02982 0.00085 0.00716 0.00355 AFIX 13 H11 2 -0.388144 1.379127 0.648319 11.00000 -1.50000 AFIX 0 C12 1 -0.453277 1.252159 0.788677 11.00000 0.02279 0.03221 = 0.02965 -0.00570 0.01004 0.00285 AFIX 23 H12B 2 -0.385488 1.310416 0.858834 11.00000 -1.50000 H12A 2 -0.571879 1.293694 0.768457 11.00000 -1.50000 HKLF 4 1 1 0 0 0 1 0 0 0 1 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 END WGHT 0.0337 0.5711 REM Highest difference peak 0.325, deepest hole -0.317, 1-sigma level 0.066 Q1 1 -0.7116 1.1911 0.4980 11.00000 0.05 0.32 Q2 1 -0.2571 0.6616 0.6596 11.00000 0.05 0.26 Q3 1 0.0494 0.7188 1.0622 11.00000 0.05 0.23 Q4 1 0.2577 0.6827 0.9987 11.00000 0.05 0.22 Q5 1 -0.7009 1.2648 0.4088 11.00000 0.05 0.22 Q6 1 -0.4985 1.0754 0.6994 11.00000 0.05 0.21 Q7 1 -0.2958 0.8065 0.4021 11.00000 0.05 0.21 Q8 1 -0.1763 0.7170 0.6465 11.00000 0.05 0.21 Q9 1 0.1263 0.8558 1.0193 11.00000 0.05 0.20 Q10 1 -0.6116 1.1807 0.3423 11.00000 0.05 0.20 Q11 1 0.1883 0.6328 1.0572 11.00000 0.05 0.20 Q12 1 -0.1215 1.0177 0.9435 11.00000 0.05 0.19 Q13 1 -0.0899 0.9847 0.6021 11.00000 0.05 0.19 Q14 1 -0.6188 1.2218 0.5637 11.00000 0.05 0.19 Q15 1 -0.5505 0.7983 0.9561 11.00000 0.05 0.19 Q16 1 -0.2725 1.4893 0.6783 11.00000 0.05 0.19 Q17 1 -0.2594 0.7510 0.7320 11.00000 0.05 0.19 Q18 1 -0.4438 1.5648 0.6253 11.00000 0.05 0.19 Q19 1 0.2091 1.3268 0.6419 11.00000 0.05 0.19 Q20 1 -0.1475 0.7181 0.8659 11.00000 0.05 0.19