TITL 2008lsh092 in P-1 CELL 0.68890 3.8210 9.7260 22.6700 92.151 93.359 100.409 ZERR 4.00 0.0050 0.0140 0.0300 0.016 0.018 0.016 LATT 1 SFAC C H N O UNIT 32 32 8 12 MERG 2 OMIT -3.00 50.00 OMIT -1 3 4 OMIT 0 4 5 OMIT 1 1 4 OMIT 0 -3 -4 OMIT 0 3 4 OMIT -1 -3 -4 OMIT -2 -3 -4 OMIT -3 -3 -4 OMIT -3 4 4 FMAP 2 PLAN 5 ACTA BOND $H EQIV $1 x, y-1, z HTAB N1 O11 HTAB N11 O1_$1 HTAB SIZE 0.1 0.02 0.02 LIST 6 L.S. 26 TEMP -153.00 WGHT 0.040100 12.201100 EXTI 0.051208 BASF 0.23183 FVAR 0.31736 MOLE 1 C1 1 -0.422889 0.708040 -0.343403 11.00000 0.02762 0.02762 = 0.03305 -0.00291 -0.01013 0.00568 C2 1 -0.443569 0.838279 -0.369844 11.00000 0.02643 0.03900 = 0.03755 0.00481 -0.00157 0.00177 AFIX 43 H2 2 -0.507790 0.912814 -0.347105 11.00000 -1.20000 AFIX 0 C3 1 -0.370959 0.855237 -0.427722 11.00000 0.04277 0.03162 = 0.04068 0.00613 -0.00619 0.00082 AFIX 43 H3 2 -0.392072 0.940539 -0.445489 11.00000 -1.20000 AFIX 0 C4 1 -0.265025 0.746699 -0.461064 11.00000 0.02221 0.03690 = 0.03674 -0.00285 -0.00459 0.00392 C5 1 -0.242756 0.617957 -0.436075 11.00000 0.02353 0.02478 = 0.06363 -0.00965 -0.00952 0.01660 AFIX 43 H5 2 -0.174994 0.544424 -0.458961 11.00000 -1.20000 AFIX 0 C6 1 -0.320873 0.600029 -0.377765 11.00000 0.03730 0.01956 = 0.03812 0.00021 -0.00696 -0.00097 AFIX 43 H6 2 -0.305512 0.513517 -0.360605 11.00000 -1.20000 AFIX 0 C7 1 -0.602953 0.767020 -0.241669 11.00000 0.01863 0.03444 = 0.05000 -0.00790 -0.01532 0.01200 C8 1 -0.676581 0.699228 -0.182444 11.00000 0.04991 0.04413 = 0.03874 -0.00464 0.00340 0.00829 AFIX 137 H8A 2 -0.466271 0.726167 -0.154774 11.00000 -1.50000 H8B 2 -0.729267 0.597171 -0.188841 11.00000 -1.50000 H8C 2 -0.881173 0.731103 -0.165938 11.00000 -1.50000 AFIX 0 N1 3 -0.503303 0.681842 -0.284845 11.00000 0.03782 0.02906 = 0.03772 0.00317 -0.00071 0.00356 AFIX 43 H1 2 -0.487332 0.597133 -0.274013 11.00000 -1.20000 AFIX 0 N2 3 -0.172670 0.768692 -0.523483 11.00000 0.03578 0.02315 = 0.05292 -0.00091 -0.01241 0.00970 O1 4 -0.623404 0.891496 -0.249894 11.00000 0.03462 0.03627 = 0.04529 -0.00851 -0.00680 0.00387 O2 4 -0.235484 0.874858 -0.546747 11.00000 0.05657 0.02863 = 0.04500 0.00364 -0.00452 0.01189 O3 4 -0.045100 0.674843 -0.549009 11.00000 0.06023 0.04274 = 0.03891 -0.00692 -0.00196 0.02498 MOLE 2 C11 1 -0.156981 0.208090 -0.159834 11.00000 0.03273 0.03360 = 0.03228 -0.00485 0.00145 0.00335 C12 1 -0.114936 0.339099 -0.128403 11.00000 0.02682 0.03465 = 0.04396 -0.00179 0.00335 0.00473 AFIX 43 H12 2 -0.194031 0.416099 -0.146057 11.00000 -1.20000 AFIX 0 C13 1 0.046563 0.353380 -0.070364 11.00000 0.03372 0.02829 = 0.02690 -0.00311 0.00586 -0.00118 AFIX 43 H13 2 0.081977 0.440494 -0.048429 11.00000 -1.20000 AFIX 0 C14 1 0.152195 0.237801 -0.046099 11.00000 0.03647 0.02630 = 0.03309 0.00363 -0.00408 -0.00748 C15 1 0.106842 0.110935 -0.076369 11.00000 0.03132 0.02748 = 0.03931 0.00243 -0.00204 0.00381 AFIX 43 H15 2 0.182188 0.033510 -0.058453 11.00000 -1.20000 AFIX 0 C16 1 -0.048685 0.096622 -0.132911 11.00000 0.03902 0.02785 = 0.03502 -0.00021 -0.00600 -0.00350 AFIX 43 H16 2 -0.082354 0.008318 -0.153885 11.00000 -1.20000 AFIX 0 C17 1 -0.420995 0.279215 -0.255635 11.00000 0.02144 0.03255 = 0.03235 -0.00725 -0.00615 0.00118 C18 1 -0.613579 0.215107 -0.314685 11.00000 0.04395 0.03254 = 0.03487 -0.00605 -0.01118 0.00709 AFIX 137 H18A 2 -0.800070 0.267670 -0.326499 11.00000 -1.50000 H18B 2 -0.721628 0.117209 -0.309818 11.00000 -1.50000 H18C 2 -0.441415 0.219705 -0.345263 11.00000 -1.50000 AFIX 0 N11 3 -0.337552 0.187377 -0.217622 11.00000 0.04525 0.02949 = 0.03187 -0.00187 -0.00648 0.00586 AFIX 43 H11 2 -0.404338 0.099172 -0.230015 11.00000 -1.20000 AFIX 0 N12 3 0.316774 0.255332 0.015670 11.00000 0.03810 0.05110 = 0.03274 -0.00316 -0.00903 -0.00633 O11 4 -0.352456 0.410599 -0.245561 11.00000 0.05545 0.02838 = 0.04759 -0.00305 -0.01105 0.01627 O12 4 0.309817 0.364345 0.044567 11.00000 0.06780 0.04407 = 0.04610 -0.01732 -0.01763 0.01918 O13 4 0.443673 0.158735 0.035562 11.00000 0.05288 0.03837 = 0.03836 0.00183 -0.01084 0.00893 HKLF 5 REM 2008lsh092 in P-1 REM R1 = 0.1566 for 4248 Fo > 4sig(Fo) and 0.1847 for all 5990 data REM 239 parameters refined using 0 restraints END WGHT 0.0359 12.1451 REM Highest difference peak 0.575, deepest hole -0.545, 1-sigma level 0.143 Q1 1 0.4193 0.2195 -0.0360 11.00000 0.05 0.58 Q2 1 -0.2930 0.3904 -0.1688 11.00000 0.05 0.54 Q3 1 -0.7135 0.6806 -0.1399 11.00000 0.05 0.54 Q4 1 -0.2041 0.6233 -0.4858 11.00000 0.05 0.53 Q5 1 -0.0421 0.6010 -0.3525 11.00000 0.05 0.51