TITL 2008lsh018 in Pbca CELL 0.71073 9.3819 9.2804 20.7436 90.000 90.000 90.000 ZERR 8.00 0.0002 0.0002 0.0005 0.000 0.000 0.000 LATT 1 SYMM 1/2 - X, - Y, 1/2 + Z SYMM - X, 1/2 + Y, 1/2 - Z SYMM 1/2 + X, 1/2 - Y, - Z SFAC C H N O BR UNIT 72 80 8 8 8 MERG 2 OMIT -3.00 55.00 OMIT 1 2 3 FMAP 2 PLAN 5 ACTA EQIV $1 x+1/2, y, -z+1/2 HTAB N1 O1_$1 HTAB SIZE 0.4 0.1 0.1 BOND $H L.S. 6 TEMP -153.00 WGHT 0.012400 2.587600 FVAR 0.45736 C1 1 0.291935 0.340405 0.352231 11.00000 0.02203 0.02084 = 0.02112 -0.00516 -0.00091 0.00015 C2 1 0.157349 0.313695 0.377756 11.00000 0.01829 0.02925 = 0.02503 -0.00203 -0.00292 0.00066 AFIX 43 H2 2 0.075986 0.359495 0.359773 11.00000 -1.20000 AFIX 0 C3 1 0.141965 0.220054 0.429536 11.00000 0.02371 0.02967 = 0.02352 -0.00383 0.00119 -0.00355 AFIX 43 H3 2 0.050033 0.200834 0.446701 11.00000 -1.20000 AFIX 0 C4 1 0.260596 0.155065 0.455951 11.00000 0.03413 0.01983 = 0.01924 -0.00162 -0.00078 -0.00096 C5 1 0.395120 0.180278 0.431280 11.00000 0.02719 0.03049 = 0.02570 -0.00188 -0.00476 0.00594 AFIX 43 H5 2 0.476082 0.134573 0.449677 11.00000 -1.20000 AFIX 0 C6 1 0.410563 0.273163 0.379303 11.00000 0.01935 0.03241 = 0.02647 -0.00229 0.00192 0.00183 AFIX 43 H6 2 0.502674 0.291053 0.362046 11.00000 -1.20000 AFIX 0 C7 1 0.221462 0.487622 0.257375 11.00000 0.02111 0.02270 = 0.02156 -0.00294 -0.00086 0.00066 C8 1 0.284468 0.591647 0.208830 11.00000 0.02363 0.02753 = 0.02662 0.00229 0.00043 -0.00136 AFIX 23 H8A 2 0.344680 0.662687 0.231765 11.00000 -1.20000 H8B 2 0.346304 0.537729 0.178602 11.00000 -1.20000 AFIX 0 C9 1 0.171129 0.670839 0.170865 11.00000 0.02918 0.02891 = 0.02941 0.00335 -0.00166 0.00125 AFIX 137 H9A 2 0.111761 0.601045 0.147714 11.00000 -1.50000 H9B 2 0.216755 0.735812 0.139862 11.00000 -1.50000 H9C 2 0.111490 0.726932 0.200438 11.00000 -1.50000 AFIX 0 N1 3 0.316659 0.437315 0.301037 11.00000 0.01411 0.02758 = 0.02341 0.00141 0.00060 -0.00112 O1 4 0.095763 0.452213 0.256571 11.00000 0.01657 0.03657 = 0.03082 0.00533 -0.00306 -0.00262 BR1 5 0.237908 0.031808 0.528309 11.00000 0.04396 0.02895 = 0.02310 0.00309 0.00115 0.00334 H1N 2 0.398064 0.456052 0.293187 11.00000 0.01642 HKLF 4 1.0 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 -1.00 REM 2008lsh018 in Pbca REM R1 = 0.0294 for 1700 Fo > 4sig(Fo) and 0.0419 for all 2052 data REM 114 parameters refined using 0 restraints END WGHT 0.0040 2.6733 REM Highest difference peak 0.424, deepest hole -0.579, 1-sigma level 0.073 Q1 1 0.3450 0.3196 0.3723 11.00000 0.05 0.42 Q2 1 0.2258 0.3329 0.3569 11.00000 0.05 0.38 Q3 1 0.2398 0.0237 0.4182 11.00000 0.05 0.38 Q4 1 0.3156 0.0416 0.5265 11.00000 0.05 0.35 Q5 1 0.2543 0.5476 0.2348 11.00000 0.05 0.31