TITL 2008lsh032 in P2(1)/c CELL 0.71073 13.2432 9.5856 7.4783 90.000 103.345 90.000 ZERR 4.00 0.0003 0.0003 0.0002 0.000 0.002 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H N O UNIT 40 52 4 8 MERG 2 OMIT -3.00 55.00 OMIT -1 2 1 OMIT -12 0 2 OMIT -6 3 3 DFIX 0.88 0.02 N1 H1N FMAP 2 PLAN 5 ACTA SIZE 0.4 0.1 0.1 EQIV $1 -x, y+1/2, -z-1/2 HTAB N1 O1_$1 HTAB BOND $H L.S. 16 TEMP -153.00 WGHT 0.033600 0.471100 FVAR 1.45870 C1 1 0.153451 0.422353 -0.080800 11.00000 0.01668 0.01671 = 0.01805 -0.00226 0.00272 0.00097 C2 1 0.180005 0.326074 0.060847 11.00000 0.01861 0.02083 = 0.02211 0.00235 0.00567 -0.00197 AFIX 43 H2 2 0.128169 0.267026 0.088971 11.00000 -1.20000 AFIX 0 C3 1 0.282391 0.315375 0.162339 11.00000 0.02126 0.02167 = 0.02056 0.00523 0.00446 0.00077 AFIX 43 H3 2 0.300016 0.249460 0.259416 11.00000 -1.20000 AFIX 0 C4 1 0.358411 0.401216 0.121175 11.00000 0.01617 0.02002 = 0.01935 -0.00115 0.00215 0.00032 C5 1 0.332468 0.496532 -0.022457 11.00000 0.01942 0.01825 = 0.02358 0.00207 0.00435 -0.00359 AFIX 43 H5 2 0.384586 0.554048 -0.052518 11.00000 -1.20000 AFIX 0 C6 1 0.230730 0.507491 -0.121459 11.00000 0.02171 0.01689 = 0.02052 0.00306 0.00315 -0.00036 AFIX 43 H6 2 0.213251 0.573698 -0.218208 11.00000 -1.20000 AFIX 0 C7 1 -0.025718 0.345332 -0.223195 11.00000 0.02008 0.02039 = 0.01937 -0.00377 0.00601 -0.00032 C8 1 -0.127515 0.395347 -0.340575 11.00000 0.01931 0.02707 = 0.02756 -0.00409 0.00117 -0.00034 AFIX 137 H8A 2 -0.149554 0.332642 -0.445869 11.00000 -1.50000 H8B 2 -0.119010 0.489933 -0.384632 11.00000 -1.50000 H8C 2 -0.180173 0.395989 -0.267549 11.00000 -1.50000 AFIX 0 C9 1 0.490982 0.314230 0.372483 11.00000 0.02104 0.02419 = 0.02180 0.00393 0.00124 0.00178 AFIX 23 H9A 2 0.483892 0.214326 0.338317 11.00000 -1.20000 H9B 2 0.446301 0.334062 0.458871 11.00000 -1.20000 AFIX 0 C10 1 0.602887 0.348602 0.460362 11.00000 0.02367 0.02539 = 0.02684 0.00089 -0.00195 -0.00006 AFIX 137 H10A 2 0.647555 0.314216 0.382149 11.00000 -1.50000 H10B 2 0.622758 0.303949 0.581288 11.00000 -1.50000 H10C 2 0.610863 0.449914 0.474595 11.00000 -1.50000 AFIX 0 N1 3 0.050453 0.442050 -0.186088 11.00000 0.01730 0.01689 = 0.02205 0.00098 0.00216 0.00100 O1 4 -0.014390 0.224392 -0.165662 11.00000 0.02597 0.01878 = 0.02949 -0.00028 0.00288 -0.00362 O2 4 0.461493 0.400078 0.211962 11.00000 0.01647 0.02747 = 0.02384 0.00689 0.00144 -0.00165 H1N 2 0.036433 0.526566 -0.237369 11.00000 0.03276 HKLF 4 REM 2008lsh032 in P2(1)/c REM R1 = 0.0395 for 1909 Fo > 4sig(Fo) and 0.0442 for all 2105 data REM 124 parameters refined using 1 restraints END WGHT 0.0296 0.4844 REM Highest difference peak 0.261, deepest hole -0.192, 1-sigma level 0.039 Q1 1 0.3237 0.3392 0.1065 11.00000 0.05 0.26 Q2 1 0.1647 0.3957 0.0051 11.00000 0.05 0.23 Q3 1 0.3352 0.4706 0.0796 11.00000 0.05 0.22 Q4 1 -0.0773 0.3777 -0.2795 11.00000 0.05 0.22 Q5 1 0.2350 0.3146 0.0919 11.00000 0.05 0.22