TITL 2008lsh037 in P1 New: P-1 CELL 0.71073 5.7366 8.5492 10.6373 93.974 99.351 95.314 ZERR 2.00 0.0002 0.0005 0.0006 0.002 0.003 0.003 LATT 1 SFAC C H N O UNIT 22 26 2 6 MERG 2 OMIT -3.00 55.00 OMIT -2 3 0 OMIT -1 0 1 OMIT 0 -2 2 OMIT -1 1 2 DFIX 0.88 0.02 N1 H1N EQIV $1 -x+1, -y+1, -z HTAB N1 O2_$1 FMAP 2 PLAN 5 SIZE 0.20 0.50 0.60 ACTA HTAB 2.00000 BOND $H L.S. 10 TEMP -153.00 WGHT 0.097600 0.096500 EXTI 0.208798 FVAR 2.00575 C1 1 0.301432 0.534294 0.270991 11.00000 0.01940 0.01746 = 0.01972 0.00083 0.00514 0.00054 C2 1 0.281885 0.460859 0.147372 11.00000 0.01855 0.01854 = 0.01873 0.00067 0.00551 0.00068 AFIX 43 H2 2 0.401882 0.484768 0.097659 11.00000 -1.20000 AFIX 0 C3 1 0.086845 0.352940 0.097373 11.00000 0.02035 0.01750 = 0.01830 0.00039 0.00467 0.00173 C4 1 -0.091558 0.317809 0.169205 11.00000 0.02066 0.01960 = 0.02306 0.00030 0.00600 -0.00186 AFIX 43 H4 2 -0.226063 0.245474 0.134262 11.00000 -1.20000 AFIX 0 C5 1 -0.070319 0.389580 0.292007 11.00000 0.02295 0.02614 = 0.02278 0.00113 0.01035 -0.00360 AFIX 43 H5 2 -0.190632 0.365395 0.341463 11.00000 -1.20000 AFIX 0 C6 1 0.125522 0.496879 0.343875 11.00000 0.02657 0.02449 = 0.01782 -0.00040 0.00732 -0.00123 AFIX 43 H6 2 0.139210 0.544374 0.428537 11.00000 -1.20000 AFIX 0 C7 1 0.542872 0.745231 0.424256 11.00000 0.02207 0.02300 = 0.02037 -0.00004 0.00481 -0.00191 C8 1 0.776106 0.848303 0.446642 11.00000 0.02389 0.03007 = 0.02439 -0.00388 0.00467 -0.00514 AFIX 137 H8A 2 0.746465 0.959310 0.454843 11.00000 -1.50000 H8B 2 0.859064 0.829655 0.374284 11.00000 -1.50000 H8C 2 0.874419 0.822953 0.525353 11.00000 -1.50000 AFIX 0 C9 1 0.073495 0.272133 -0.032909 11.00000 0.01869 0.01754 = 0.01958 0.00103 0.00430 0.00085 C10 1 -0.154429 0.075773 -0.185484 11.00000 0.02538 0.02176 = 0.01925 -0.00396 0.00409 -0.00016 AFIX 23 H10A 2 -0.023509 0.008973 -0.190083 11.00000 -1.20000 H10B 2 -0.160445 0.146305 -0.255672 11.00000 -1.20000 AFIX 0 C11 1 -0.388881 -0.025485 -0.195718 11.00000 0.02545 0.02489 = 0.02790 -0.00211 0.00170 -0.00347 AFIX 137 H11A 2 -0.380199 -0.094025 -0.125339 11.00000 -1.50000 H11B 2 -0.421821 -0.090338 -0.277511 11.00000 -1.50000 H11C 2 -0.516328 0.042387 -0.190927 11.00000 -1.50000 AFIX 0 N1 3 0.503757 0.643082 0.316548 11.00000 0.01988 0.02363 = 0.01906 -0.00328 0.00697 -0.00272 O1 4 0.400466 0.756075 0.497573 11.00000 0.03307 0.03854 = 0.02630 -0.01187 0.01495 -0.01113 O2 4 0.218312 0.295572 -0.102553 11.00000 0.02445 0.02859 = 0.02067 -0.00228 0.00868 -0.00249 O3 4 -0.118909 0.166981 -0.062702 11.00000 0.02432 0.02407 = 0.02048 -0.00464 0.00592 -0.00648 H1N 2 0.607220 0.647463 0.265099 11.00000 0.03176 HKLF 4 REM 2008lsh037 in P1 New: P-1 REM R1 = 0.0498 for 1999 Fo > 4sig(Fo) and 0.0579 for all 2337 data REM 143 parameters refined using 1 restraints END WGHT 0.0857 0.1143 REM Highest difference peak 0.341, deepest hole -0.414, 1-sigma level 0.098 Q1 1 0.4872 0.6620 0.5373 11.00000 0.05 0.33 Q2 1 0.0412 0.3023 0.1386 11.00000 0.05 0.30 Q3 1 -0.5000 0.0000 0.0000 10.50000 0.05 0.26 Q4 1 -0.1428 0.0740 -0.0111 11.00000 0.05 0.25 Q5 1 0.1980 0.2322 -0.2258 11.00000 0.05 0.24