TITL 2008lsh041 in P2(1)/n CELL 0.71073 7.0527 12.7252 9.6648 90.000 111.315 90.000 ZERR 4.00 0.0003 0.0006 0.0004 0.000 0.003 0.000 LATT 1 SYMM 1/2 - X, 1/2 + Y, 1/2 - Z SFAC C H N O UNIT 36 32 8 4 MERG 2 OMIT -3.00 55.00 OMIT -2 1 1 OMIT 1 3 0 OMIT -2 1 2 OMIT 1 4 0 OMIT 3 4 0 OMIT 2 0 0 OMIT 2 5 2 OMIT -3 2 8 OMIT -1 1 1 OMIT -1 3 2 DFIX 0.88 0.02 N1 H1N FMAP 2 PLAN 5 ACTA EQIV $1 x+1/2, -y+1/2, z+1/2 HTAB N1 O1_$1 HTAB SIZE 0.6 0.1 0.1 BOND $H L.S. 6 TEMP -153.00 WGHT 0.012000 0.790500 FVAR 1.75935 C1 1 0.214555 0.422258 0.479857 11.00000 0.01324 0.01559 = 0.01893 0.00005 0.00584 0.00093 C2 1 0.123251 0.456468 0.333746 11.00000 0.01664 0.01703 = 0.01770 0.00031 0.00414 0.00032 AFIX 43 H2 2 0.054680 0.408398 0.256539 11.00000 -1.20000 AFIX 0 C3 1 0.134727 0.563289 0.303114 11.00000 0.01775 0.01836 = 0.02175 0.00236 0.00793 0.00143 C4 1 0.240095 0.635067 0.412725 11.00000 0.02250 0.01634 = 0.02986 -0.00102 0.01313 -0.00037 AFIX 43 H4 2 0.248473 0.706983 0.389187 11.00000 -1.20000 AFIX 0 C5 1 0.332392 0.599064 0.556908 11.00000 0.02305 0.02081 = 0.02529 -0.00685 0.00922 -0.00423 AFIX 43 H5 2 0.405953 0.646683 0.633255 11.00000 -1.20000 AFIX 0 C6 1 0.318567 0.494280 0.590991 11.00000 0.01855 0.02255 = 0.01790 -0.00274 0.00649 -0.00119 AFIX 43 H6 2 0.380326 0.471072 0.690831 11.00000 -1.20000 AFIX 0 C7 1 0.093188 0.236973 0.444478 11.00000 0.01712 0.01828 = 0.01808 0.00009 0.00376 0.00030 C8 1 0.103478 0.136570 0.528418 11.00000 0.02271 0.01823 = 0.02385 0.00363 0.00497 -0.00240 AFIX 137 H8A 2 -0.030792 0.120987 0.531904 11.00000 -1.50000 H8B 2 0.202704 0.144139 0.629786 11.00000 -1.50000 H8C 2 0.145241 0.079033 0.478369 11.00000 -1.50000 AFIX 0 C9 1 0.029482 0.599370 0.152684 11.00000 0.02371 0.01543 = 0.02671 0.00169 0.00899 0.00186 N1 3 0.208547 0.317107 0.524242 11.00000 0.01960 0.01662 = 0.01343 0.00150 0.00132 -0.00035 N2 3 -0.058038 0.628334 0.033575 11.00000 0.03648 0.02433 = 0.03047 0.00687 0.00914 0.00608 O1 4 -0.016983 0.245218 0.312695 11.00000 0.03492 0.02162 = 0.01687 -0.00034 -0.00214 -0.00447 H1N 2 0.286469 0.304151 0.618649 11.00000 0.03476 HKLF 4 REM 2008lsh041 in P2(1)/n REM R1 = 0.0498 for 1535 Fo > 4sig(Fo) and 0.0594 for all 1773 data REM 114 parameters refined using 1 restraints END WGHT 0.0065 0.8184 REM Highest difference peak 0.227, deepest hole -0.201, 1-sigma level 0.048 Q1 1 0.0994 0.1802 0.4819 11.00000 0.05 0.23 Q2 1 0.2962 0.4525 0.5399 11.00000 0.05 0.22 Q3 1 0.3279 0.6038 0.4823 11.00000 0.05 0.19 Q4 1 0.2093 0.3736 0.4942 11.00000 0.05 0.19 Q5 1 0.3283 0.5424 0.5601 11.00000 0.05 0.18