TITL DIRDIF output for 00MAU003 in P2(1)/c CELL 0.71073 6.9169 21.8533 6.7218 90.000 110.786 90.000 ZERR 2.00 0.0014 0.0044 0.0013 0.000 0.030 0.000 LATT 1 SYMM -X, 0.5+Y, 0.5-Z SFAC C H N O CL PT UNIT 24 36 12 12 4 2 FMAP 2 PLAN 10 BOND L.S. 4 OMIT -3 55 OMIT -2 4 1 ACTA SIZE 0.2 0.2 0.2 TEMP -123 WGHT 0.086300 0.766700 EXTI 0.022163 FVAR 0.64391 PT1 6 0.000000 0.000000 0.000000 10.50000 0.01257 0.01547 = 0.00765 0.00085 -0.00120 0.00043 CL1 5 0.063250 0.060484 0.294995 11.00000 0.02572 0.02805 = 0.01280 -0.00476 -0.00086 0.00213 O1 4 -0.405886 0.101648 -0.842984 11.00000 0.02179 0.03780 = 0.02275 -0.00630 -0.00478 0.00290 AFIX 147 H1 2 -0.298828 0.079950 -0.798205 11.00000 -1.50000 AFIX 0 O2 4 0.039615 0.243701 -0.516187 11.00000 0.04235 0.03541 = 0.03829 0.02033 0.00064 -0.00112 O3 4 0.329747 0.206427 -0.302685 11.00000 0.02799 0.03692 = 0.02528 0.00226 0.00641 -0.00550 N1 3 -0.036413 0.075266 -0.180548 11.00000 0.01980 0.01713 = 0.00978 0.00225 0.00115 0.00060 N2 3 -0.176718 0.147769 -0.410390 11.00000 0.02140 0.02220 = 0.01047 0.00084 -0.00158 0.00501 N3 3 0.140079 0.205186 -0.386084 11.00000 0.03023 0.02313 = 0.01762 -0.00037 0.00447 -0.00375 C1 1 -0.212769 0.097683 -0.315930 11.00000 0.02083 0.02403 = 0.00777 -0.00067 -0.00269 0.00119 C2 1 -0.419479 0.071128 -0.351610 11.00000 0.01651 0.02870 = 0.02239 0.00212 0.00099 0.00136 AFIX 137 H2A 2 -0.404699 0.034921 -0.261375 11.00000 -1.50000 H2B 2 -0.484456 0.059376 -0.501389 11.00000 -1.50000 H2C 2 -0.506007 0.101522 -0.315666 11.00000 -1.50000 AFIX 0 C3 1 -0.340382 0.182008 -0.576986 11.00000 0.02640 0.02602 = 0.01729 0.00799 -0.00025 0.01226 AFIX 23 H3A 2 -0.312545 0.226431 -0.555991 11.00000 -1.20000 H3B 2 -0.475622 0.173743 -0.562795 11.00000 -1.20000 AFIX 0 C4 1 -0.351251 0.164186 -0.800210 11.00000 0.02718 0.03707 = 0.01322 0.00403 -0.00053 0.00533 AFIX 23 H4A 2 -0.454932 0.190101 -0.906222 11.00000 -1.20000 H4B 2 -0.215282 0.171599 -0.813806 11.00000 -1.20000 AFIX 0 C5 1 0.033900 0.157051 -0.330846 11.00000 0.02249 0.02197 = 0.01515 -0.00083 0.00613 -0.00047 C6 1 0.120987 0.112174 -0.184458 11.00000 0.01591 0.02171 = 0.01228 -0.00352 -0.00097 -0.00362 AFIX 43 H6 2 0.263540 0.107628 -0.101612 11.00000 -1.20000 AFIX 0 HKLF 4 1.0 0.00 0.00 1.00 0.00 -1.00 0.00 1.00 0.00 0.00 REM DIRDIF output for 00MAU003 in P2(1)/c REM R1 = 0.0433 for 1832 Fo > 4sig(Fo) and 0.0480 for all 2123 data REM 127 parameters refined using 0 restraints END WGHT 0.0862 0.7086 REM Highest difference peak 3.764, deepest hole -3.210, 1-sigma level 0.293 Q1 1 0.0016 -0.0373 -0.0054 11.00000 0.05 3.76 Q2 1 -0.0636 0.0479 -0.1249 11.00000 0.05 2.14 Q3 1 -0.0676 -0.0468 -0.1126 11.00000 0.05 1.92 Q4 1 -0.0036 -0.0006 -0.1755 11.00000 0.05 1.59 Q5 1 -0.0529 0.0625 -0.2985 11.00000 0.05 1.44 Q6 1 -0.1390 0.0390 -0.0952 11.00000 0.05 1.40 Q7 1 -0.1486 -0.0294 -0.0501 11.00000 0.05 1.29 Q8 1 -0.0569 0.1082 0.1751 11.00000 0.05 1.17 Q9 1 -0.0058 0.0819 0.0038 11.00000 0.05 1.16 Q10 1 -0.1142 0.0282 0.0723 11.00000 0.05 1.13