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 FMAP 2 PLAN 5 EQIV $1 -x, y+1/2, -z-1/2 HTAB N1 O1_$1 HTAB SIZE 0.10 0.10 0.40 ACTA BOND $H L.S. 6 TEMP -153.00 WGHT 0.029500 0.487900 FVAR 1.45923 C1 1 0.153459 0.422346 -0.080795 11.00000 0.01667 0.01671 = 0.01806 -0.00229 0.00271 0.00100 C2 1 0.180013 0.326077 0.060836 11.00000 0.01866 0.02083 = 0.02211 0.00234 0.00573 -0.00199 AFIX 43 H2 2 0.128178 0.267020 0.088947 11.00000 -1.20000 AFIX 0 C3 1 0.282387 0.315385 0.162342 11.00000 0.02128 0.02165 = 0.02055 0.00523 0.00448 0.00076 AFIX 43 H3 2 0.300008 0.249486 0.259438 11.00000 -1.20000 AFIX 0 C4 1 0.358401 0.401215 0.121161 11.00000 0.01617 0.02001 = 0.01936 -0.00113 0.00216 0.00030 C5 1 0.332463 0.496524 -0.022463 11.00000 0.01944 0.01824 = 0.02359 0.00207 0.00432 -0.00361 AFIX 43 H5 2 0.384580 0.554033 -0.052536 11.00000 -1.20000 AFIX 0 C6 1 0.230720 0.507483 -0.121446 11.00000 0.02177 0.01689 = 0.02050 0.00307 0.00317 -0.00035 AFIX 43 H6 2 0.213232 0.573698 -0.218182 11.00000 -1.20000 AFIX 0 C7 1 -0.025713 0.345336 -0.223192 11.00000 0.02012 0.02041 = 0.01941 -0.00379 0.00603 -0.00033 C8 1 -0.127516 0.395340 -0.340571 11.00000 0.01933 0.02710 = 0.02756 -0.00415 0.00119 -0.00033 AFIX 137 H8A 2 -0.149592 0.332568 -0.445783 11.00000 -1.50000 H8B 2 -0.118997 0.489884 -0.384751 11.00000 -1.50000 H8C 2 -0.180152 0.396081 -0.267501 11.00000 -1.50000 AFIX 0 C9 1 0.490983 0.314235 0.372466 11.00000 0.02105 0.02422 = 0.02179 0.00394 0.00128 0.00179 AFIX 23 H9A 2 0.483898 0.214332 0.338293 11.00000 -1.20000 H9B 2 0.446297 0.334055 0.458849 11.00000 -1.20000 AFIX 0 C10 1 0.602886 0.348607 0.460373 11.00000 0.02371 0.02539 = 0.02684 0.00089 -0.00192 -0.00004 AFIX 137 H10A 2 0.647567 0.314160 0.382220 11.00000 -1.50000 H10B 2 0.622732 0.304012 0.581340 11.00000 -1.50000 H10C 2 0.610872 0.449923 0.474523 11.00000 -1.50000 AFIX 0 N1 3 0.050448 0.442057 -0.186095 11.00000 0.01727 0.01694 = 0.02204 0.00093 0.00216 0.00095 O1 4 -0.014388 0.224383 -0.165657 11.00000 0.02600 0.01879 = 0.02950 -0.00027 0.00292 -0.00364 O2 4 0.461491 0.400077 0.211965 11.00000 0.01649 0.02748 = 0.02383 0.00688 0.00145 -0.00163 H1N 2 0.036235 0.527850 -0.237945 11.00000 0.03326 HKLF 4 1.0 0.00 0.00 1.00 0.00 -1.00 0.00 1.00 0.00 0.00 REM 2008lsh032 in P2(1)/c REM R1 = 0.0396 for 1910 Fo > 4sig(Fo) and 0.0443 for all 2106 data REM 124 parameters refined using 0 restraints END WGHT 0.0289 0.4918 REM Highest difference peak 0.262, deepest hole -0.192, 1-sigma level 0.039 Q1 1 0.3236 0.3391 0.1065 11.00000 0.05 0.26 Q2 1 0.1648 0.3959 0.0055 11.00000 0.05 0.23 Q3 1 0.3352 0.4707 0.0796 11.00000 0.05 0.22 Q4 1 -0.0773 0.3778 -0.2794 11.00000 0.05 0.22 Q5 1 0.2353 0.3146 0.0914 11.00000 0.05 0.22