TITL 2008lsh076 in P2(1)/n CELL 0.71073 4.7969 12.4977 14.6790 90.000 98.336 90.000 ZERR 4.00 0.0001 0.0003 0.0003 0.000 0.001 0.000 LATT 1 SYMM 1/2 - X, 1/2 + Y, 1/2 - Z SFAC C H N O I UNIT 32 32 4 4 4 MERG 2 OMIT -3.00 55.00 OMIT 1 2 2 OMIT 1 0 1 OMIT 2 0 0 EQIV $1 x-1, y, z HTAB N1 O1_$1 DFIX 0.88 0.02 N1 H1N FMAP 2 PLAN 5 SIZE 0.20 0.30 0.80 ACTA BOND $H L.S. 20 TEMP -153.00 WGHT 0.016700 1.589900 EXTI 0.009907 FVAR 0.60878 C1 1 0.559572 0.058427 0.140978 11.00000 0.00934 0.01340 = 0.01436 -0.00147 0.00012 -0.00072 C2 1 0.478595 0.015430 0.221108 11.00000 0.00991 0.01636 = 0.01503 -0.00097 0.00126 -0.00157 C3 1 0.559606 -0.087334 0.250222 11.00000 0.01700 0.01881 = 0.02236 0.00520 0.00257 -0.00188 AFIX 43 H3 2 0.496654 -0.116825 0.303309 11.00000 -1.20000 AFIX 0 C4 1 0.733204 -0.146706 0.201245 11.00000 0.01955 0.01457 = 0.03003 0.00214 -0.00005 0.00283 AFIX 43 H4 2 0.790932 -0.216626 0.221192 11.00000 -1.20000 AFIX 0 C5 1 0.822041 -0.103536 0.123069 11.00000 0.01473 0.01798 = 0.02449 -0.00672 0.00163 0.00370 AFIX 43 H5 2 0.943877 -0.143463 0.090357 11.00000 -1.20000 AFIX 0 C6 1 0.733501 -0.002412 0.092646 11.00000 0.01246 0.01905 = 0.01501 -0.00249 0.00158 0.00115 AFIX 43 H6 2 0.791796 0.025782 0.038338 11.00000 -1.20000 AFIX 0 C7 1 0.618391 0.235064 0.072167 11.00000 0.01307 0.01647 = 0.01378 -0.00082 0.00422 0.00020 C8 1 0.464326 0.335675 0.038537 11.00000 0.01739 0.01919 = 0.02555 0.00656 0.00644 0.00202 AFIX 137 H8A 2 0.594730 0.384715 0.014120 11.00000 -1.50000 H8B 2 0.388709 0.370046 0.089755 11.00000 -1.50000 H8C 2 0.309219 0.317777 -0.010161 11.00000 -1.50000 AFIX 0 N1 3 0.460875 0.160390 0.108310 11.00000 0.00857 0.01532 = 0.01515 0.00164 0.00436 0.00241 O1 4 0.870926 0.223386 0.067721 11.00000 0.01203 0.02244 = 0.03295 0.00349 0.00839 0.00142 I1 5 0.247957 0.106141 0.304054 11.00000 0.01900 0.02055 = 0.01801 -0.00186 0.00889 -0.00212 H1N 2 0.288657 0.172664 0.110602 11.00000 0.01680 HKLF 4 REM 2008lsh076 in P2(1)/n REM R1 = 0.0184 for 1929 Fo > 4sig(Fo) and 0.0194 for all 1995 data REM 106 parameters refined using 1 restraints END WGHT 0.0108 1.1789 REM Highest difference peak 0.548, deepest hole -0.640, 1-sigma level 0.082 Q1 1 0.2464 0.1072 0.0857 11.00000 0.05 0.55 Q2 1 0.2470 0.1837 0.1981 11.00000 0.05 0.43 Q3 1 0.6884 -0.1038 0.2425 11.00000 0.05 0.41 Q4 1 0.2736 0.3249 0.0483 11.00000 0.05 0.38 Q5 1 0.5030 0.3446 -0.0230 11.00000 0.05 0.38