TITL 2008lsh083 in P2(1)/n CELL 0.71073 10.5564 4.9758 15.4117 90.000 97.134 90.000 ZERR 4.00 0.0004 0.0002 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 UNIT 32 32 8 12 MERG 2 OMIT -3.00 55.00 DFIX 0.88 0.02 N1 H1N FMAP 2 PLAN 5 HTAB N1 O2 HTAB SIZE 0.36 0.3 0.02 ACTA BOND $H L.S. 6 TEMP -153.00 WGHT 0.052600 0.343200 FVAR 1.27568 C1 1 0.564519 0.559454 0.351320 11.00000 0.02012 0.01619 = 0.01995 -0.00029 0.00434 -0.00424 C2 1 0.537711 0.514404 0.260254 11.00000 0.01842 0.01461 = 0.02063 -0.00255 0.00545 -0.00264 C3 1 0.443949 0.657457 0.208287 11.00000 0.02080 0.01941 = 0.02187 -0.00151 0.00292 -0.00343 AFIX 43 H3 2 0.428614 0.623036 0.147253 11.00000 -1.20000 AFIX 0 C4 1 0.373155 0.849384 0.245298 11.00000 0.01985 0.01858 = 0.02952 0.00138 0.00268 0.00022 AFIX 43 H4 2 0.308388 0.946694 0.210209 11.00000 -1.20000 AFIX 0 C5 1 0.397761 0.898749 0.334673 11.00000 0.02258 0.01886 = 0.03071 -0.00244 0.00894 0.00035 AFIX 43 H5 2 0.349828 1.032157 0.360315 11.00000 -1.20000 AFIX 0 C6 1 0.490777 0.756947 0.386788 11.00000 0.02494 0.02057 = 0.02295 -0.00299 0.00721 -0.00340 AFIX 43 H6 2 0.505130 0.793654 0.447709 11.00000 -1.20000 AFIX 0 C7 1 0.729818 0.502506 0.479529 11.00000 0.02643 0.01859 = 0.01733 0.00092 0.00492 -0.00490 C8 1 0.838568 0.318206 0.510432 11.00000 0.03204 0.02362 = 0.02306 -0.00016 -0.00256 -0.00161 AFIX 137 H8A 2 0.900544 0.319198 0.468070 11.00000 -1.50000 H8B 2 0.806089 0.135333 0.516047 11.00000 -1.50000 H8C 2 0.880123 0.379676 0.567370 11.00000 -1.50000 AFIX 0 N1 3 0.659339 0.416982 0.403179 11.00000 0.02517 0.01726 = 0.01815 -0.00270 0.00187 0.00037 N2 3 0.608513 0.315634 0.215314 11.00000 0.01777 0.01772 = 0.01996 -0.00316 0.00173 -0.00157 O1 4 0.707147 0.707127 0.518093 11.00000 0.03605 0.02502 = 0.02384 -0.00683 0.00257 -0.00203 O2 4 0.666658 0.133534 0.257692 11.00000 0.02371 0.01665 = 0.02557 -0.00101 0.00191 0.00280 O3 4 0.606368 0.336906 0.135644 11.00000 0.03425 0.03577 = 0.01668 -0.00415 0.00379 0.00746 H1N 2 0.687378 0.274968 0.377729 11.00000 0.02639 HKLF 4 REM 2008lsh083 in P2(1)/n REM R1 = 0.0416 for 1483 Fo > 4sig(Fo) and 0.0556 for all 1844 data REM 123 parameters refined using 1 restraints END WGHT 0.0463 0.3491 REM Highest difference peak 0.201, deepest hole -0.261, 1-sigma level 0.053 Q1 1 0.5438 0.5034 0.2998 11.00000 0.05 0.20 Q2 1 0.5413 0.6994 0.3630 11.00000 0.05 0.19 Q3 1 0.4674 0.5277 0.2388 11.00000 0.05 0.18 Q4 1 0.4383 0.8046 0.2263 11.00000 0.05 0.17 Q5 1 0.4695 0.8621 0.3479 11.00000 0.05 0.17