TITL 2008lsh028 in P2(1)2(1)2(1) CELL 0.71073 5.1717 9.7527 17.8113 90.000 90.000 90.000 ZERR 4.00 0.0008 0.0013 0.0024 0.000 0.000 0.000 LATT -1 SYMM 1/2 - X, - Y, 1/2 + Z SYMM - X, 1/2 + Y, 1/2 - Z SYMM 1/2 + X, 1/2 - Y, - Z SFAC C H N O F UNIT 36 32 4 4 12 MERG 2 OMIT -3.00 55.00 EADP F1A F1B EADP F2A F2B EADP F3A F3B EQIV $1 -x, y+1/2, -z+3/2 HTAB N1 O1_$1 FMAP 2 PLAN 5 SIZE 0.02 0.08 0.24 ACTA HTAB 2.00000 BOND $H L.S. 6 TWIN TEMP -153.00 WGHT 0.019800 1.328600 BASF 0.50193 FVAR 0.87193 0.93647 C1 1 0.342142 0.210477 0.670124 11.00000 0.03966 0.03737 = 0.03861 0.00111 -0.00526 0.00118 C2 1 0.393327 0.085634 0.636208 11.00000 0.04213 0.03661 = 0.04771 -0.00229 -0.00008 -0.00037 AFIX 43 H2 2 0.291228 0.007274 0.647388 11.00000 -1.20000 AFIX 0 C3 1 0.597933 0.077140 0.585252 11.00000 0.04552 0.03937 = 0.04167 -0.00285 0.00304 0.00867 C4 1 0.744295 0.189508 0.567106 11.00000 0.03679 0.05851 = 0.04625 0.00432 0.00305 -0.00226 AFIX 43 H4 2 0.881885 0.181899 0.532015 11.00000 -1.20000 AFIX 0 C5 1 0.688940 0.314562 0.600652 11.00000 0.04567 0.04626 = 0.05388 0.00521 -0.00114 -0.00965 AFIX 43 H5 2 0.786088 0.393734 0.587621 11.00000 -1.20000 AFIX 0 C6 1 0.494127 0.323839 0.652578 11.00000 0.05259 0.03735 = 0.04839 0.00240 -0.00550 -0.00223 AFIX 43 H6 2 0.462370 0.408841 0.676941 11.00000 -1.20000 AFIX 0 C7 1 0.002706 0.133628 0.759575 11.00000 0.04312 0.04210 = 0.04172 0.00126 -0.01068 0.00494 C8 1 -0.188135 0.188650 0.816332 11.00000 0.05611 0.03909 = 0.04920 0.00259 -0.00025 0.00241 AFIX 137 H8A 2 -0.356708 0.144941 0.808668 11.00000 -1.50000 H8B 2 -0.205356 0.288044 0.809980 11.00000 -1.50000 H8C 2 -0.126093 0.168643 0.867154 11.00000 -1.50000 AFIX 0 C9 1 0.647920 -0.058754 0.550272 11.00000 0.05441 0.05505 = 0.05531 0.00501 0.00820 0.00538 N1 3 0.145753 0.229943 0.724046 11.00000 0.04480 0.03123 = 0.04775 -0.00273 0.00397 -0.00628 O1 4 0.028237 0.009173 0.749389 11.00000 0.06372 0.03001 = 0.06566 0.00322 0.01456 0.00258 PART 1 F1A 5 0.679901 -0.158767 0.600495 21.00000 0.10504 0.04933 = 0.06530 0.00581 0.00727 0.02272 F3A 5 0.457121 -0.103029 0.506375 21.00000 0.09132 0.06989 = 0.08828 -0.03415 -0.02886 0.01651 F2A 5 0.859667 -0.061661 0.507150 21.00000 0.09047 0.06289 = 0.13304 -0.01884 0.06512 -0.00314 PART 2 SAME F1A > F3A F2B 5 0.716612 -0.026036 0.486343 -21.00000 0.09047 0.06289 = 0.13304 -0.01884 0.06512 -0.00314 F3B 5 0.478208 -0.132797 0.558911 -21.00000 0.09132 0.06989 = 0.08828 -0.03415 -0.02886 0.01651 F1B 5 0.830974 -0.111376 0.585292 -21.00000 0.10504 0.04933 = 0.06530 0.00581 0.00727 0.02272 PART 0 H1N 2 0.103366 0.320571 0.740215 11.00000 0.04197 HKLF 4 REM 2008lsh028 in P2(1)2(1)2(1) REM R1 = 0.0823 for 1224 Fo > 4sig(Fo) and 0.1571 for all 2032 data REM 143 parameters refined using 1 restraints END WGHT 0.0192 1.3326 REM Highest difference peak 0.222, deepest hole -0.222, 1-sigma level 0.058 Q1 1 0.1386 0.2253 0.6640 11.00000 0.05 0.22 Q2 1 0.9926 0.2375 0.4836 11.00000 0.05 0.22 Q3 1 0.6861 0.5201 0.6990 11.00000 0.05 0.20 Q4 1 0.1608 0.4222 0.8039 11.00000 0.05 0.20 Q5 1 0.8364 0.5169 0.6531 11.00000 0.05 0.19