TITL 2008lsh171 in P2(1)/n CELL 0.71073 11.1083 4.8283 15.2681 90.000 99.170 90.000 ZERR 4.00 0.0006 0.0003 0.0007 0.000 0.003 0.000 LATT 1 SYMM 1/2 - X, 1/2 + Y, 1/2 - Z SFAC C H N O UNIT 36 44 4 4 MERG 2 OMIT -3.00 55.00 DFIX 0.88 0.02 N1 H1N FMAP 2 PLAN 5 ACTA EQIV $1 x, y+1, z HTAB N1 O1_$1 HTAB SIZE 0.21 0.1 0.06 BOND $H L.S. 16 TEMP -153.00 WGHT 0.066100 0.510000 FVAR 1.56851 C1 1 0.303482 -0.037606 0.006476 11.00000 0.02463 0.01708 = 0.02500 -0.00033 0.00520 -0.00269 C2 1 0.195517 0.060522 -0.043205 11.00000 0.02512 0.01667 = 0.02790 0.00141 0.00726 -0.00003 C3 1 0.163395 -0.039927 -0.129446 11.00000 0.02882 0.02360 = 0.02638 0.00201 0.00294 0.00038 AFIX 43 H3 2 0.090497 0.024265 -0.164692 11.00000 -1.20000 AFIX 0 C4 1 0.235402 -0.231456 -0.165003 11.00000 0.03612 0.02416 = 0.02595 -0.00148 0.00693 -0.00109 AFIX 43 H4 2 0.210802 -0.299585 -0.223489 11.00000 -1.20000 AFIX 0 C5 1 0.343092 -0.322971 -0.115095 11.00000 0.03185 0.02416 = 0.03302 -0.00366 0.01183 0.00188 AFIX 43 H5 2 0.393260 -0.451835 -0.139484 11.00000 -1.20000 AFIX 0 C6 1 0.377311 -0.225597 -0.029375 11.00000 0.02411 0.02327 = 0.03212 -0.00091 0.00513 0.00219 AFIX 43 H6 2 0.451314 -0.287229 0.005020 11.00000 -1.20000 AFIX 0 C7 1 0.370551 -0.113363 0.165249 11.00000 0.02625 0.01960 = 0.02894 0.00010 0.00538 0.00006 C8 1 0.402285 0.025271 0.254177 11.00000 0.03675 0.02409 = 0.02826 0.00072 -0.00065 0.00173 AFIX 137 H8A 2 0.341464 -0.023809 0.291516 11.00000 -1.50000 H8B 2 0.403026 0.226590 0.246109 11.00000 -1.50000 H8C 2 0.483038 -0.036660 0.282833 11.00000 -1.50000 AFIX 0 C9 1 0.116288 0.267446 -0.005574 11.00000 0.02753 0.02280 = 0.03314 -0.00213 0.00566 0.00388 AFIX 137 H9A 2 0.040987 0.296076 -0.047663 11.00000 -1.50000 H9B 2 0.160029 0.443629 0.004849 11.00000 -1.50000 H9C 2 0.096244 0.197405 0.050600 11.00000 -1.50000 AFIX 0 N1 3 0.338291 0.057706 0.095402 11.00000 0.02730 0.01570 = 0.02614 -0.00191 0.00222 0.00066 O1 4 0.372541 -0.367504 0.158215 11.00000 0.05204 0.01703 = 0.03605 0.00109 0.00696 0.00099 H1N 2 0.339033 0.238761 0.105595 11.00000 0.03317 HKLF 4 REM 2008lsh171 in P2(1)/n REM R1 = 0.0475 for 1556 Fo > 4sig(Fo) and 0.0587 for all 1842 data REM 106 parameters refined using 1 restraints END WGHT 0.0367 0.5182 REM Highest difference peak 0.243, deepest hole -0.188, 1-sigma level 0.043 Q1 1 0.1798 -0.0087 -0.0816 11.00000 0.05 0.24 Q2 1 0.1948 0.0558 -0.0907 11.00000 0.05 0.23 Q3 1 0.2391 0.0064 -0.0174 11.00000 0.05 0.19 Q4 1 0.1647 0.1633 -0.0305 11.00000 0.05 0.19 Q5 1 0.3829 -0.0183 0.2064 11.00000 0.05 0.19