TITL 2008lsh093 in P2(1)/c CELL 0.71073 13.3567 7.6145 11.0805 90.000 110.890 90.000 ZERR 4.00 0.0004 0.0003 0.0003 0.000 0.002 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H N O F UNIT 40 48 4 8 12 MERG 2 OMIT -3.00 55.00 FMAP 2 PLAN 5 SIZE 0.12 0.12 0.04 ACTA EQIV $1 x, -y+1/2, z+1/2 EQIV $2 -x, y-1/2, -z+1/2 HTAB N1 O2_$1 HTAB N1 O2_$2 HTAB N1 O1 HTAB N1 F3 HTAB BOND $H L.S. 6 TEMP -153.00 WGHT 0.020600 0.630200 EXTI 0.026829 FVAR 0.69657 C2 1 0.434838 0.133440 0.585632 11.00000 0.02152 0.02207 = 0.02541 0.00007 0.01180 0.00012 AFIX 43 H2 2 0.477496 0.161315 0.535587 11.00000 -1.20000 AFIX 0 C3 1 0.323903 0.142002 0.528500 11.00000 0.02174 0.02210 = 0.01896 0.00087 0.00722 0.00070 AFIX 43 H3 2 0.290951 0.174239 0.440290 11.00000 -1.20000 AFIX 0 C5 1 0.308539 0.056212 0.730780 11.00000 0.01979 0.02321 = 0.02157 0.00072 0.00882 -0.00127 AFIX 43 H5 2 0.265390 0.030584 0.780637 11.00000 -1.20000 AFIX 0 C4 1 0.262204 0.102764 0.602289 11.00000 0.01594 0.01953 = 0.02116 -0.00139 0.00428 0.00069 C1 1 0.485112 0.084931 0.714644 11.00000 0.01745 0.01943 = 0.02450 -0.00132 0.00646 0.00063 C7 1 0.606197 0.069425 0.772948 11.00000 0.01690 0.02759 = 0.02850 0.00114 0.00794 0.00265 AFIX 23 H7A 2 0.637600 0.140887 0.720717 11.00000 -1.20000 H7B 2 0.626213 -0.054497 0.766631 11.00000 -1.20000 AFIX 0 C6 1 0.419982 0.047614 0.785805 11.00000 0.02012 0.02641 = 0.01952 0.00268 0.00556 0.00098 AFIX 43 H6 2 0.452454 0.015493 0.874100 11.00000 -1.20000 AFIX 0 C8 1 0.655856 0.127328 0.913560 11.00000 0.01889 0.03073 = 0.03137 0.00085 0.00703 -0.00067 AFIX 137 H8A 2 0.635265 0.249044 0.921692 11.00000 -1.50000 H8B 2 0.734082 0.119105 0.941774 11.00000 -1.50000 H8C 2 0.630138 0.051051 0.967589 11.00000 -1.50000 AFIX 0 N1 3 0.145222 0.112857 0.541567 11.00000 0.01578 0.02827 = 0.01955 -0.00003 0.00508 -0.00092 O1 4 0.104123 0.380288 0.369122 11.00000 0.01879 0.03575 = 0.02381 0.00536 0.00345 0.00042 F2 5 -0.127180 0.548760 0.315560 11.00000 0.03533 0.03191 = 0.04598 0.00339 0.02215 0.01081 O2 4 0.001782 0.443825 0.164958 11.00000 0.02235 0.04782 = 0.02168 0.00687 0.00837 0.00686 C11 1 -0.085925 0.389531 0.311344 11.00000 0.02042 0.02722 = 0.02418 0.00173 0.00734 0.00318 F1 5 -0.161700 0.298757 0.220986 11.00000 0.02408 0.05139 = 0.04607 -0.01196 0.01071 -0.01119 C10 1 0.017896 0.404448 0.280120 11.00000 0.02209 0.02205 = 0.02180 0.00013 0.00815 0.00125 F3 5 -0.070520 0.311918 0.424380 11.00000 0.03390 0.05077 = 0.03728 0.01791 0.02190 0.01073 H1N 2 0.110139 0.098811 0.600383 11.00000 0.02889 H2N 2 0.113971 0.028239 0.474092 11.00000 0.03825 H3N 2 0.126423 0.222597 0.496031 11.00000 0.03893 HKLF 4 1.0 0.00 0.00 1.00 0.00 -1.00 0.00 1.00 0.00 0.00 REM 2008lsh093 in P2(1)/c REM R1 = 0.0476 for 1834 Fo > 4sig(Fo) and 0.0686 for all 2407 data REM 159 parameters refined using 0 restraints END WGHT 0.0179 0.6448 REM Highest difference peak 0.319, deepest hole -0.236, 1-sigma level 0.055 Q1 1 -0.0287 0.3912 0.3072 11.00000 0.05 0.32 Q2 1 0.2817 0.0656 0.6613 11.00000 0.05 0.26 Q3 1 0.4607 0.0865 0.6390 11.00000 0.05 0.26 Q4 1 0.2179 0.1041 0.5801 11.00000 0.05 0.25 Q5 1 0.3660 0.0967 0.7559 11.00000 0.05 0.23