TITL 2009lsh001 in P2(1)/n CELL 0.71073 8.0497 17.7203 10.1483 90.000 102.323 90.000 ZERR 4.00 0.0002 0.0003 0.0003 0.000 0.002 0.000 LATT 1 SYMM 1/2 - X, 1/2 + Y, 1/2 - Z SFAC C H N O UNIT 60 72 8 8 MERG 2 OMIT -3.00 55.00 OMIT 0 4 1 OMIT -1 3 4 OMIT 0 10 0 OMIT 0 7 1 FMAP 2 PLAN 5 SIZE 0.60 0.60 0.90 ACTA BOND $H L.S. 6 TEMP -153.00 WGHT 0.042100 0.534300 FVAR 0.96229 C1 1 0.688578 0.140133 0.697137 11.00000 0.01664 0.01160 = 0.01320 0.00035 0.00342 0.00065 C2 1 0.833928 0.176110 0.770609 11.00000 0.01560 0.01376 = 0.01504 0.00192 0.00451 -0.00095 C3 1 0.821398 0.225857 0.874811 11.00000 0.02342 0.01483 = 0.01585 -0.00066 0.00303 -0.00466 AFIX 43 H3 2 0.920147 0.249920 0.925320 11.00000 -1.20000 AFIX 0 C4 1 0.663545 0.239807 0.903874 11.00000 0.03050 0.01452 = 0.01782 -0.00182 0.00869 0.00137 AFIX 43 H4 2 0.654081 0.273455 0.974779 11.00000 -1.20000 AFIX 0 C5 1 0.518989 0.204700 0.829565 11.00000 0.02115 0.01689 = 0.02340 0.00127 0.01059 0.00407 AFIX 43 H5 2 0.411188 0.214756 0.849738 11.00000 -1.20000 AFIX 0 C6 1 0.531113 0.154821 0.725608 11.00000 0.01532 0.01526 = 0.02112 0.00048 0.00405 -0.00019 AFIX 43 H6 2 0.432035 0.131142 0.674797 11.00000 -1.20000 AFIX 0 C7 1 0.707789 0.009391 0.618710 11.00000 0.02368 0.01519 = 0.01797 -0.00099 0.00437 0.00004 C8 1 0.729668 -0.012692 0.765417 11.00000 0.02639 0.01454 = 0.01690 -0.00034 0.00468 0.00083 AFIX 23 H8A 2 0.630856 0.005591 0.800013 11.00000 -1.20000 H8B 2 0.833009 0.011811 0.818590 11.00000 -1.20000 AFIX 0 C9 1 0.745025 -0.097845 0.783945 11.00000 0.03208 0.01439 = 0.02311 0.00068 0.00510 0.00246 AFIX 23 H9A 2 0.843229 -0.116033 0.748448 11.00000 -1.20000 H9B 2 0.641336 -0.122179 0.730970 11.00000 -1.20000 AFIX 0 C10 1 0.768372 -0.121169 0.931224 11.00000 0.05761 0.01834 = 0.02829 0.00708 0.00627 0.00232 AFIX 137 H10A 2 0.871292 -0.097477 0.984044 11.00000 -1.50000 H10B 2 0.779304 -0.176174 0.938423 11.00000 -1.50000 H10C 2 0.669542 -0.104861 0.965962 11.00000 -1.50000 AFIX 0 C11 1 0.712300 0.120884 0.465946 11.00000 0.01424 0.01766 = 0.01523 0.00005 0.00202 0.00061 C12 1 0.738035 0.071353 0.351301 11.00000 0.02542 0.01858 = 0.01584 -0.00180 0.00556 0.00144 AFIX 23 H12A 2 0.643018 0.034855 0.329434 11.00000 -1.20000 H12B 2 0.844634 0.042304 0.380295 11.00000 -1.20000 AFIX 0 C13 1 0.747263 0.116198 0.225197 11.00000 0.03640 0.02149 = 0.01881 -0.00087 0.01104 -0.00137 AFIX 23 H13A 2 0.848847 0.149187 0.243690 11.00000 -1.20000 H13B 2 0.645351 0.148665 0.199849 11.00000 -1.20000 AFIX 0 C14 1 0.757002 0.062917 0.109137 11.00000 0.05275 0.02692 = 0.01987 -0.00193 0.01566 -0.00112 AFIX 137 H14A 2 0.654440 0.031548 0.088889 11.00000 -1.50000 H14B 2 0.857379 0.030518 0.134750 11.00000 -1.50000 H14C 2 0.765448 0.092434 0.029166 11.00000 -1.50000 AFIX 0 C15 1 0.994678 0.160633 0.735864 11.00000 0.01776 0.02444 = 0.01706 -0.00176 0.00207 -0.00413 N1 3 0.704468 0.087582 0.591648 11.00000 0.01674 0.01348 = 0.01370 -0.00189 0.00361 0.00027 N2 3 1.120177 0.146763 0.704907 11.00000 0.01853 0.05057 = 0.03264 -0.00553 0.00818 -0.00194 O1 4 0.695196 -0.037398 0.530284 11.00000 0.06782 0.01598 = 0.02041 -0.00389 0.01207 -0.00214 O2 4 0.701279 0.189025 0.456303 11.00000 0.03184 0.01597 = 0.01932 0.00085 0.00659 0.00307 HKLF 4 REM 2009lsh001 in P2(1)/n REM R1 = 0.0401 for 2797 Fo > 4sig(Fo) and 0.0479 for all 3234 data REM 174 parameters refined using 0 restraints END WGHT 0.0418 0.5176 REM Highest difference peak 0.277, deepest hole -0.215, 1-sigma level 0.040 Q1 1 0.8018 -0.0282 0.5473 11.00000 0.05 0.28 Q2 1 0.7215 -0.0023 0.6955 11.00000 0.05 0.26 Q3 1 0.7282 -0.0542 0.7742 11.00000 0.05 0.23 Q4 1 0.7641 0.1543 0.7421 11.00000 0.05 0.23 Q5 1 0.7565 -0.1096 0.8555 11.00000 0.05 0.23