TITL 2008lsh008 in P2(1)/c CELL 0.71073 11.6779 9.4902 7.4186 90.000 106.515 90.000 ZERR 4.00 0.0009 0.0007 0.0006 0.000 0.005 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H N O UNIT 36 44 4 4 MERG 2 OMIT -3.00 55.00 OMIT 0 2 1 FMAP 2 PLAN 5 ACTA SIZE 0.26 0.2 0.06 DFIX 0.88 0.02 N1 H1N BOND $H EQIV $1 -x+1, y-1/2, -z+1/2 HTAB N1 O1_$1 L.S. 16 TEMP -153.00 WGHT 0.056900 0.225100 FVAR 0.49013 C1 1 0.675487 0.072837 0.218400 11.00000 0.02158 0.01902 = 0.01668 -0.00292 0.00569 -0.00054 C2 1 0.707704 0.183618 0.118847 11.00000 0.02498 0.01987 = 0.01995 0.00161 0.00652 0.00215 AFIX 43 H2 2 0.649887 0.251277 0.057015 11.00000 -1.20000 AFIX 0 C3 1 0.824659 0.194306 0.110757 11.00000 0.02686 0.02093 = 0.01980 0.00088 0.00876 -0.00146 AFIX 43 H3 2 0.845577 0.270094 0.042643 11.00000 -1.20000 AFIX 0 C4 1 0.912463 0.097533 0.199252 11.00000 0.02295 0.02132 = 0.02140 -0.00417 0.00837 -0.00152 C5 1 0.878076 -0.013170 0.296234 11.00000 0.02300 0.01849 = 0.02539 -0.00024 0.00539 0.00323 AFIX 43 H5 2 0.935678 -0.081479 0.356722 11.00000 -1.20000 AFIX 0 C6 1 0.762017 -0.025758 0.306345 11.00000 0.02522 0.01744 = 0.02170 0.00164 0.00767 -0.00054 AFIX 43 H6 2 0.741093 -0.102056 0.373628 11.00000 -1.20000 AFIX 0 C7 1 0.467085 0.143680 0.199508 11.00000 0.02366 0.02074 = 0.01821 -0.00334 0.00507 0.00021 C8 1 0.353438 0.088590 0.230788 11.00000 0.02222 0.02628 = 0.02812 -0.00266 0.00804 -0.00076 AFIX 137 H8A 2 0.331547 0.146979 0.324819 11.00000 -1.50000 H8B 2 0.365432 -0.008932 0.275639 11.00000 -1.50000 H8C 2 0.289309 0.091841 0.112279 11.00000 -1.50000 AFIX 0 C9 1 1.039892 0.111236 0.193227 11.00000 0.02536 0.02618 = 0.03214 -0.00062 0.01131 -0.00056 AFIX 137 H9A 2 1.041065 0.148201 0.070418 11.00000 -1.50000 H9B 2 1.078423 0.018536 0.213000 11.00000 -1.50000 H9C 2 1.083052 0.175881 0.292345 11.00000 -1.50000 AFIX 0 N1 3 0.558507 0.050460 0.232718 11.00000 0.02048 0.01710 = 0.02394 0.00071 0.00705 -0.00034 O1 4 0.474886 0.265977 0.147296 11.00000 0.02938 0.02025 = 0.03215 0.00320 0.01206 0.00400 H1N 2 0.544924 -0.034511 0.275368 11.00000 0.02677 HKLF 4 REM 2008lsh008 in P2(1)/c REM R1 = 0.0467 for 1416 Fo > 4sig(Fo) and 0.0658 for all 1807 data REM 106 parameters refined using 1 restraints END WGHT 0.0487 0.2533 REM Highest difference peak 0.213, deepest hole -0.257, 1-sigma level 0.047 Q1 1 0.8837 0.1603 0.2170 11.00000 0.05 0.21 Q2 1 0.6817 0.1200 0.1490 11.00000 0.05 0.21 Q3 1 0.8972 0.0533 0.2503 11.00000 0.05 0.20 Q4 1 0.7332 0.0427 0.3079 11.00000 0.05 0.18 Q5 1 1.1072 0.0141 0.2788 11.00000 0.05 0.17