TITL 2008lsh052 in P2(1)/n CELL 0.71073 4.7808 11.9344 14.6859 90.000 96.820 90.000 ZERR 4.00 0.0001 0.0005 0.0005 0.000 0.002 0.000 LATT 1 SYMM 1/2 - X, 1/2 + Y, 1/2 - Z SFAC C H N O BR UNIT 32 32 4 4 4 MERG 2 OMIT -3.00 55.00 FMAP 2 PLAN 5 ACTA SIZE 0.4 0.08 0.04 EQIV $1 x-1, y, z HTAB N1 O1_$1 HTAB BOND $H L.S. 6 TEMP -153.00 WGHT 0.020600 0.634800 FVAR 0.64668 C1 1 0.549296 0.059789 0.139985 11.00000 0.01127 0.01361 = 0.01757 -0.00017 0.00010 -0.00117 C2 1 0.465713 0.019276 0.221403 11.00000 0.01376 0.01584 = 0.01845 -0.00116 0.00271 -0.00181 C3 1 0.550532 -0.084843 0.256122 11.00000 0.01827 0.02084 = 0.02229 0.00518 0.00277 -0.00190 AFIX 43 H3 2 0.485515 -0.111916 0.310695 11.00000 -1.20000 AFIX 0 C4 1 0.731030 -0.149094 0.210511 11.00000 0.02166 0.01620 = 0.02983 0.00401 -0.00036 0.00234 AFIX 43 H4 2 0.792329 -0.220122 0.234334 11.00000 -1.20000 AFIX 0 C5 1 0.822752 -0.109949 0.129973 11.00000 0.01647 0.01840 = 0.02574 -0.00524 0.00024 0.00360 AFIX 43 H5 2 0.948640 -0.153720 0.099293 11.00000 -1.20000 AFIX 0 C6 1 0.730199 -0.006780 0.094382 11.00000 0.01495 0.01999 = 0.01569 -0.00132 0.00157 0.00178 AFIX 43 H6 2 0.790075 0.018903 0.038608 11.00000 -1.20000 AFIX 0 C7 1 0.610018 0.240639 0.064864 11.00000 0.01497 0.01642 = 0.01539 -0.00050 0.00328 0.00030 C8 1 0.459331 0.345456 0.029487 11.00000 0.01835 0.01923 = 0.02731 0.00537 0.00767 0.00223 AFIX 137 H8A 2 0.479618 0.403097 0.077344 11.00000 -1.50000 H8B 2 0.259099 0.328935 0.012589 11.00000 -1.50000 H8C 2 0.541150 0.372593 -0.024510 11.00000 -1.50000 AFIX 0 N1 3 0.448760 0.163646 0.102776 11.00000 0.00959 0.01619 = 0.01732 0.00187 0.00342 0.00173 O1 4 0.863644 0.228059 0.061341 11.00000 0.01274 0.02413 = 0.03323 0.00457 0.00772 0.00096 BR1 5 0.232356 0.108839 0.288416 11.00000 0.02053 0.02209 = 0.02065 -0.00047 0.00981 0.00045 H1N 2 0.279375 0.176355 0.103627 11.00000 0.02036 HKLF 4 REM 2008lsh052 in P2(1)/n REM R1 = 0.0244 for 1686 Fo > 4sig(Fo) and 0.0306 for all 1899 data REM 105 parameters refined using 0 restraints END WGHT 0.0177 0.7142 REM Highest difference peak 0.292, deepest hole -0.467, 1-sigma level 0.078 Q1 1 0.5744 0.0153 0.1046 11.00000 0.05 0.29 Q2 1 -0.0291 0.0617 0.2797 11.00000 0.05 0.29 Q3 1 0.2924 0.1111 0.1371 11.00000 0.05 0.27 Q4 1 0.5272 0.1125 0.1268 11.00000 0.05 0.26 Q5 1 0.6160 0.4019 0.0192 11.00000 0.05 0.25