TITL 2008lsh071 in C2/c CELL 0.71073 17.5403 13.7630 7.7717 90.000 101.876 90.000 ZERR 8.00 0.0005 0.0003 0.0002 0.000 0.001 0.000 LATT 7 SYMM - X, Y, 1/2 - Z SFAC C H N O UNIT 80 88 8 24 MERG 2 OMIT -3.00 55.00 OMIT 4 0 0 OMIT 0 4 0 OMIT -1 1 1 OMIT 0 2 0 DFIX 0.88 0.02 N1 H1N EQIV $1 -x+3/2, y+1/2, -z+1/2 HTAB N1 O2_$1 FMAP 2 PLAN 5 SIZE 0.30 0.44 0.54 ACTA HTAB 2.00000 BOND $H L.S. 16 TEMP -153.00 WGHT 0.056000 0.836600 FVAR 0.56465 C1 1 0.858322 0.223704 0.145522 11.00000 0.01853 0.01755 = 0.01585 0.00101 0.00280 -0.00069 C2 1 0.916010 0.165816 0.098128 11.00000 0.01870 0.02171 = 0.02575 0.00218 0.00912 -0.00134 AFIX 43 H2 2 0.960377 0.194884 0.066864 11.00000 -1.20000 AFIX 0 C3 1 0.908065 0.065204 0.097004 11.00000 0.02049 0.02099 = 0.02505 0.00047 0.00922 0.00194 AFIX 43 H3 2 0.947561 0.025797 0.065723 11.00000 -1.20000 AFIX 0 C4 1 0.843167 0.021440 0.140987 11.00000 0.01873 0.01844 = 0.01600 0.00001 0.00298 -0.00054 C5 1 0.785605 0.079956 0.186536 11.00000 0.01621 0.02033 = 0.02311 -0.00038 0.00629 -0.00295 AFIX 43 H5 2 0.740943 0.050833 0.216306 11.00000 -1.20000 AFIX 0 C6 1 0.792831 0.179901 0.188838 11.00000 0.01766 0.01929 = 0.02352 -0.00175 0.00611 0.00011 AFIX 43 H6 2 0.753152 0.219045 0.219974 11.00000 -1.20000 AFIX 0 C7 1 0.913008 0.387733 0.101657 11.00000 0.01997 0.02032 = 0.01630 0.00006 0.00372 -0.00186 C8 1 0.899206 0.493809 0.134134 11.00000 0.02372 0.01884 = 0.02363 -0.00158 0.00862 -0.00260 AFIX 137 H8A 2 0.935399 0.533565 0.083460 11.00000 -1.50000 H8B 2 0.907748 0.505715 0.260985 11.00000 -1.50000 H8C 2 0.845512 0.511010 0.079041 11.00000 -1.50000 AFIX 0 C9 1 0.832669 -0.085553 0.143769 11.00000 0.01904 0.01953 = 0.01759 0.00060 0.00480 0.00078 C10 1 0.889156 -0.239987 0.120327 11.00000 0.02847 0.01623 = 0.03114 0.00123 0.01118 0.00237 AFIX 137 H10A 2 0.891131 -0.261390 0.241432 11.00000 -1.50000 H10B 2 0.932753 -0.268681 0.076958 11.00000 -1.50000 H10C 2 0.839882 -0.260896 0.045612 11.00000 -1.50000 AFIX 0 N1 3 0.861867 0.325926 0.156746 11.00000 0.01755 0.01669 = 0.02496 -0.00072 0.00833 -0.00056 O1 4 0.965300 0.360311 0.031235 11.00000 0.03108 0.02191 = 0.03421 -0.00109 0.02009 -0.00296 O2 4 0.773609 -0.124637 0.168827 11.00000 0.02274 0.01900 = 0.03575 0.00026 0.01164 -0.00214 O3 4 0.894656 -0.134518 0.115837 11.00000 0.02190 0.01600 = 0.03066 0.00065 0.01002 0.00216 H1N 2 0.823664 0.352138 0.195941 11.00000 0.02440 HKLF 4 REM 2008lsh071 in C2/c REM R1 = 0.0380 for 1738 Fo > 4sig(Fo) and 0.0484 for all 2098 data REM 133 parameters refined using 1 restraints END WGHT 0.0560 0.8378 REM Highest difference peak 0.224, deepest hole -0.242, 1-sigma level 0.044 Q1 1 0.8821 0.1963 0.1044 11.00000 0.05 0.22 Q2 1 0.9093 0.1193 0.1118 11.00000 0.05 0.22 Q3 1 0.8603 0.2755 0.1325 11.00000 0.05 0.21 Q4 1 0.8470 -0.0248 0.1620 11.00000 0.05 0.20 Q5 1 0.8330 0.2010 0.1873 11.00000 0.05 0.19