TITL 2008lsh013 in Pbca CELL 0.71073 9.1172 7.4950 24.6628 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 UNIT 72 88 8 16 MERG 2 OMIT -3.00 55.00 OMIT 0 0 4 OMIT 2 1 1 OMIT 2 1 0 OMIT 2 2 0 OMIT 0 2 1 OMIT 0 2 2 FMAP 2 PLAN 5 EQIV $1 x+1/2, -y+1/2, -z+1 HTAB N1 O1_$1 SIZE 0.10 0.26 0.60 ACTA BOND $H L.S. 6 TEMP -153.00 WGHT 0.047800 0.541300 FVAR 1.06495 C1 1 0.936988 0.148018 0.582122 11.00000 0.01685 0.01812 = 0.02124 0.00039 0.00060 0.00274 C2 1 0.823968 0.031090 0.596216 11.00000 0.02056 0.01900 = 0.02360 -0.00118 -0.00209 0.00006 AFIX 43 H2 2 0.762116 -0.017440 0.568950 11.00000 -1.20000 AFIX 0 C3 1 0.802398 -0.013893 0.650189 11.00000 0.02035 0.01941 = 0.02704 0.00210 0.00090 -0.00169 AFIX 43 H3 2 0.725523 -0.093588 0.659653 11.00000 -1.20000 AFIX 0 C4 1 0.891888 0.056172 0.690686 11.00000 0.02526 0.01956 = 0.02161 0.00318 -0.00005 0.00403 C5 1 1.008739 0.165739 0.676676 11.00000 0.02233 0.02397 = 0.02467 -0.00073 -0.00596 0.00119 AFIX 43 H5 2 1.073381 0.209495 0.703803 11.00000 -1.20000 AFIX 0 C6 1 1.030217 0.210798 0.622542 11.00000 0.01672 0.02120 = 0.02641 0.00047 -0.00109 -0.00129 AFIX 43 H6 2 1.110072 0.285883 0.612969 11.00000 -1.20000 AFIX 0 C7 1 0.870171 0.204471 0.486006 11.00000 0.01796 0.01773 = 0.02347 -0.00244 0.00014 0.00357 C8 1 0.924546 0.291376 0.434803 11.00000 0.02370 0.02660 = 0.02262 0.00108 0.00040 0.00225 AFIX 137 H8A 2 0.917388 0.206541 0.404682 11.00000 -1.50000 H8B 2 1.027052 0.327486 0.439555 11.00000 -1.50000 H8C 2 0.864607 0.396693 0.426829 11.00000 -1.50000 AFIX 0 C9 1 0.919842 0.116186 0.785147 11.00000 0.04800 0.03495 = 0.02242 -0.00070 -0.00382 -0.00262 AFIX 137 H9A 2 1.025935 0.095421 0.786112 11.00000 -1.50000 H9B 2 0.876809 0.082884 0.820125 11.00000 -1.50000 H9C 2 0.900749 0.242702 0.778014 11.00000 -1.50000 AFIX 0 N1 3 0.964165 0.206391 0.528332 11.00000 0.01489 0.02338 = 0.02166 0.00037 0.00085 -0.00170 O1 4 0.746312 0.137993 0.488435 11.00000 0.01768 0.02866 = 0.02816 0.00243 -0.00378 -0.00148 O2 4 0.855638 0.010390 0.743077 11.00000 0.03705 0.02942 = 0.02110 0.00377 -0.00030 -0.00358 H1N 2 1.047099 0.254932 0.522400 11.00000 0.02595 HKLF 4 1.0 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 -1.00 REM 2008lsh013 in Pbca REM R1 = 0.0383 for 1629 Fo > 4sig(Fo) and 0.0459 for all 1921 data REM 115 parameters refined using 0 restraints END WGHT 0.0459 0.5413 REM Highest difference peak 0.219, deepest hole -0.208, 1-sigma level 0.041 Q1 1 0.9154 0.2273 0.4585 11.00000 0.05 0.22 Q2 1 1.0031 0.1494 0.5996 11.00000 0.05 0.17 Q3 1 0.8369 0.0523 0.6684 11.00000 0.05 0.17 Q4 1 0.9821 0.2225 0.6517 11.00000 0.05 0.17 Q5 1 0.8726 0.1056 0.5926 11.00000 0.05 0.16