TITL 2008lsh068 in Pna2(1) CELL 0.71073 10.0265 4.5597 29.0659 90.000 90.000 90.000 ZERR 4.00 0.0003 0.0002 0.0011 0.000 0.000 0.000 LATT -1 SYMM - X, - Y, 1/2 + Z SYMM 1/2 + X, 1/2 - Y, Z SYMM 1/2 - X, 1/2 + Y, 1/2 + Z SFAC C H N O UNIT 60 64 8 12 MERG 2 OMIT -3.00 55.00 OMIT 2 1 0 OMIT 2 0 2 DFIX 0.88 0.02 N1 H1N N2 H2N EQIV $1 x, y+1, z HTAB N1 O1_$1 HTAB N2 O1_$1 FMAP 2 PLAN 5 SIZE 0.08 0.40 0.50 ACTA HTAB 2.00000 BOND $H L.S. 6 TEMP -153.00 WGHT 0.068600 0.105800 FVAR 0.79694 O2 4 0.487648 0.603839 0.128401 11.00000 0.04259 0.05723 = 0.01458 -0.00326 -0.00071 -0.01313 O3 4 0.750556 0.608942 0.524565 11.00000 0.04614 0.04872 = 0.01481 0.00319 -0.00204 0.01369 C15 1 0.643780 0.801450 0.535674 11.00000 0.04815 0.04812 = 0.01298 -0.00110 0.00371 0.00671 AFIX 137 H15A 2 0.662916 0.997377 0.523487 11.00000 -1.50000 H15B 2 0.633826 0.812232 0.569173 11.00000 -1.50000 H15C 2 0.560989 0.727450 0.522021 11.00000 -1.50000 AFIX 0 C14 1 0.595948 0.794926 0.117522 11.00000 0.04104 0.05547 = 0.02223 0.00629 0.00619 -0.00977 AFIX 137 H14A 2 0.576649 0.992128 0.129160 11.00000 -1.50000 H14B 2 0.607733 0.802635 0.084073 11.00000 -1.50000 H14C 2 0.677801 0.721182 0.131864 11.00000 -1.50000 AFIX 0 C1 1 0.489638 0.627590 0.255298 11.00000 0.01930 0.01289 = 0.01751 -0.00084 -0.00499 0.00390 C2 1 0.527017 0.691621 0.210299 11.00000 0.02148 0.02065 = 0.01915 0.00208 -0.00035 0.00035 AFIX 43 H2 2 0.597692 0.825156 0.204377 11.00000 -1.20000 AFIX 0 C3 1 0.459721 0.557874 0.174084 11.00000 0.02767 0.02733 = 0.01659 -0.00405 -0.00364 0.00397 C4 1 0.357160 0.359376 0.182859 11.00000 0.02789 0.02490 = 0.02523 -0.00555 -0.00967 0.00114 AFIX 43 H4 2 0.312793 0.264860 0.158076 11.00000 -1.20000 AFIX 0 C5 1 0.320091 0.300273 0.227813 11.00000 0.02275 0.02241 = 0.02953 -0.00102 -0.00255 -0.00370 AFIX 43 H5 2 0.250065 0.165129 0.233754 11.00000 -1.20000 AFIX 0 C6 1 0.384568 0.437195 0.264326 11.00000 0.02307 0.02060 = 0.01997 0.00032 -0.00052 -0.00012 AFIX 43 H6 2 0.357118 0.401021 0.295089 11.00000 -1.20000 AFIX 0 C7 1 0.616696 0.604631 0.326717 11.00000 0.01720 0.01467 = 0.01557 0.00098 -0.00120 -0.00049 C8 1 0.744965 0.628832 0.397577 11.00000 0.02037 0.01319 = 0.01751 0.00169 -0.00350 -0.00521 C9 1 0.708874 0.694692 0.442633 11.00000 0.02107 0.01891 = 0.01795 0.00150 -0.00245 0.00063 AFIX 43 H9 2 0.638701 0.829223 0.448708 11.00000 -1.20000 AFIX 0 C10 1 0.776995 0.560767 0.478675 11.00000 0.02645 0.02613 = 0.01611 0.00177 -0.00018 -0.00310 C11 1 0.878361 0.358987 0.469932 11.00000 0.02458 0.02638 = 0.02305 0.00488 -0.00614 0.00177 AFIX 43 H11 2 0.922366 0.263251 0.494676 11.00000 -1.20000 AFIX 0 C12 1 0.914229 0.299486 0.425131 11.00000 0.01991 0.02207 = 0.02930 -0.00167 -0.00539 -0.00024 AFIX 43 H12 2 0.984232 0.164505 0.419069 11.00000 -1.20000 AFIX 0 C13 1 0.848570 0.435879 0.388562 11.00000 0.02166 0.01738 = 0.01957 -0.00249 -0.00082 -0.00142 AFIX 43 H13 2 0.874692 0.396753 0.357750 11.00000 -1.20000 AFIX 0 N1 3 0.559207 0.764239 0.292366 11.00000 0.02630 0.01097 = 0.01768 0.00063 -0.00475 -0.00164 N2 3 0.675132 0.763907 0.360817 11.00000 0.02926 0.00911 = 0.01394 -0.00049 -0.00309 0.00091 O1 4 0.616658 0.332961 0.326430 11.00000 0.03106 0.01264 = 0.02341 0.00049 -0.00781 0.00012 H1N 2 0.573127 0.947589 0.292756 11.00000 -1.20000 H2N 2 0.663253 0.945850 0.362702 11.00000 -1.20000 HKLF 4 1.0 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 -1.00 REM 2008lsh068 in Pna2(1) REM R1 = 0.0433 for 1910 Fo > 4sig(Fo) and 0.0548 for all 2273 data REM 189 parameters refined using 3 restraints END WGHT 0.0677 0.1104 REM Highest difference peak 0.259, deepest hole -0.239, 1-sigma level 0.055 Q1 1 0.6510 0.1500 0.3232 11.00000 0.05 0.26 Q2 1 0.4882 0.8690 0.1269 11.00000 0.05 0.24 Q3 1 0.7732 0.9045 0.5228 11.00000 0.05 0.23 Q4 1 0.5674 0.8358 0.2920 11.00000 0.05 0.21 Q5 1 0.7937 0.9327 0.4784 11.00000 0.05 0.21