TITL 2008lsh119 in P2(1)/c CELL 0.71073 8.2778 7.0864 14.7146 90.000 97.230 90.000 ZERR 4.00 0.0003 0.0002 0.0005 0.000 0.002 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H N O F UNIT 28 28 8 8 12 MERG 2 OMIT -3.00 55.00 OMIT -2 0 4 OMIT 1 1 1 OMIT -2 0 2 OMIT -1 1 4 OMIT 0 0 4 OMIT -1 1 3 OMIT 0 1 1 OMIT -1 1 5 DFIX 0.88 0.02 N1 H1N N2 H2AN N2 H2BN EQIV $1 x+1, y+1, z EQIV $2 -x+2, -y+1, -z+1 HTAB N2 O2_$1 HTAB N2 O2_$2 HTAB N1 O1 FMAP 2 PLAN 5 SIZE 0.26 0.26 0.34 ACTA HTAB 2.00000 BOND $H L.S. 6 TEMP -153.00 WGHT 0.048200 0.482800 EXTI 0.045154 FVAR 1.40130 C1 1 1.294305 0.498156 0.579919 11.00000 0.01667 0.02169 = 0.02311 -0.00020 0.00259 -0.00153 AFIX 43 H1 2 1.204211 0.565586 0.549341 11.00000 -1.20000 AFIX 0 C2 1 1.446182 0.587276 0.599120 11.00000 0.01909 0.01997 = 0.02077 -0.00206 0.00415 -0.00204 C3 1 1.574329 0.479532 0.644924 11.00000 0.01638 0.02549 = 0.02279 -0.00140 0.00239 -0.00355 AFIX 43 H3 2 1.679085 0.534534 0.659318 11.00000 -1.20000 AFIX 0 C4 1 1.549057 0.294884 0.669058 11.00000 0.02128 0.02505 = 0.02329 0.00077 0.00146 0.00169 AFIX 43 H4 2 1.636037 0.223366 0.700228 11.00000 -1.20000 AFIX 0 C5 1 1.396856 0.213763 0.647841 11.00000 0.02525 0.02016 = 0.02521 0.00058 0.00356 -0.00212 AFIX 43 H5 2 1.378469 0.086281 0.663676 11.00000 -1.20000 AFIX 0 C6 1 0.885722 0.046079 0.580390 11.00000 0.01740 0.02237 = 0.02443 -0.00191 0.00488 -0.00122 C7 1 0.963115 -0.092727 0.654289 11.00000 0.02110 0.03486 = 0.03259 0.00823 0.00017 -0.00848 N1 3 1.276104 0.318116 0.604632 11.00000 0.01727 0.02225 = 0.02466 -0.00205 0.00317 -0.00484 N2 3 1.465873 0.770096 0.575891 11.00000 0.02073 0.02162 = 0.03384 0.00394 0.00080 -0.00459 O1 4 0.966903 0.186726 0.563954 11.00000 0.02106 0.02389 = 0.03494 0.00220 0.00177 -0.00528 O2 4 0.745463 0.000807 0.547589 11.00000 0.01665 0.02753 = 0.03852 0.00373 -0.00005 -0.00467 F1 5 1.123937 -0.076529 0.673107 11.00000 0.02448 0.06770 = 0.08047 0.04375 -0.01759 -0.01522 F2 5 0.933974 -0.273093 0.631320 11.00000 0.04164 0.02876 = 0.06113 0.01541 0.00000 -0.00227 F3 5 0.900068 -0.064972 0.732619 11.00000 0.07945 0.07828 = 0.02783 0.01090 0.01428 -0.00213 H2AN 2 1.566957 0.813688 0.576688 11.00000 0.03456 H2BN 2 1.387410 0.829340 0.536703 11.00000 0.04178 H1N 2 1.175703 0.270088 0.592572 11.00000 0.03663 HKLF 4 REM 2008lsh119 in P2(1)/c REM R1 = 0.0432 for 1755 Fo > 4sig(Fo) and 0.0479 for all 1954 data REM 140 parameters refined using 3 restraints END WGHT 0.0474 0.4895 REM Highest difference peak 0.345, deepest hole -0.327, 1-sigma level 0.051 Q1 1 1.0987 0.0163 0.6945 11.00000 0.05 0.34 Q2 1 1.4774 0.2560 0.6477 11.00000 0.05 0.25 Q3 1 1.1151 -0.0904 0.6458 11.00000 0.05 0.23 Q4 1 1.3669 0.5457 0.5906 11.00000 0.05 0.23 Q5 1 0.8951 -0.2388 0.6808 11.00000 0.05 0.22