TITL 2008lsh121 in I2 CELL 0.71073 6.7095 4.7163 20.0338 90.000 92.902 90.000 ZERR 2.00 0.0003 0.0003 0.0013 0.000 0.004 0.000 LATT -2 SYMM - X, Y, - Z SFAC C H N O UNIT 26 20 8 10 MERG 2 OMIT -3.00 55.00 DFIX 0.88 0.02 N1 H1N FMAP 2 PLAN 5 SIZE 0.01 0.02 0.44 ACTA EQIV $1 x, y+1, z HTAB N1 O1_$1 HTAB BOND $H L.S. 6 TEMP -153.00 WGHT 0.000000 0.921700 EXTI 0.007345 FVAR 0.76593 C1 1 -0.260984 1.490323 0.596627 11.00000 0.01807 0.01994 = 0.02082 0.00347 -0.00148 -0.00225 C2 1 -0.125812 1.278452 0.583117 11.00000 0.01909 0.01882 = 0.01881 0.00016 -0.00157 0.00188 AFIX 43 H2 2 -0.137362 1.174155 0.542538 11.00000 -1.20000 AFIX 0 C3 1 0.026871 1.223121 0.630590 11.00000 0.01834 0.01991 = 0.02242 0.00267 0.00101 0.00039 C4 1 0.048627 1.362700 0.691130 11.00000 0.02206 0.02335 = 0.02159 0.00248 -0.00393 0.00038 AFIX 43 H4 2 0.154871 1.318282 0.722536 11.00000 -1.20000 AFIX 0 C5 1 -0.090380 1.569985 0.704329 11.00000 0.02558 0.02584 = 0.01919 -0.00133 -0.00104 -0.00021 AFIX 43 H5 2 -0.080734 1.668643 0.745709 11.00000 -1.20000 AFIX 0 C6 1 -0.243431 1.634765 0.657706 11.00000 0.01959 0.02237 = 0.02189 -0.00048 -0.00058 -0.00014 AFIX 43 H6 2 -0.337126 1.778300 0.667284 11.00000 -1.20000 AFIX 0 C7 1 -0.500000 1.422239 0.500000 10.50000 0.01596 0.01650 = 0.02105 0.00000 -0.00011 0.00000 N1 3 -0.407236 1.584016 0.548973 11.00000 0.02148 0.01742 = 0.02114 -0.00022 -0.00666 0.00103 N2 3 0.174899 1.005692 0.614928 11.00000 0.01973 0.02673 = 0.02385 0.00246 -0.00005 0.00444 O1 4 -0.500000 1.164226 0.500000 10.50000 0.02683 0.01762 = 0.02927 0.00000 -0.00925 0.00000 O2 4 0.144862 0.861275 0.564650 11.00000 0.02987 0.02970 = 0.02328 -0.00254 -0.00093 0.00609 O3 4 0.323830 0.982982 0.653250 11.00000 0.02465 0.05216 = 0.03211 -0.00325 -0.00992 0.01453 H1N 2 -0.436338 1.760479 0.548191 11.00000 0.02449 HKLF 4 1 0 0 -1 0 1 0 1 0 1 REM 2008lsh121 in I2 REM R1 = 0.0444 for 1132 Fo > 4sig(Fo) and 0.0567 for all 1282 data REM 106 parameters refined using 2 restraints END WGHT 0.0000 0.9096 REM Highest difference peak 0.251, deepest hole -0.240, 1-sigma level 0.056 Q1 1 0.0216 1.5441 0.6919 11.00000 0.05 0.25 Q2 1 0.0000 0.9226 0.5000 10.50000 0.05 0.23 Q3 1 0.0984 1.1366 0.6218 11.00000 0.05 0.23 Q4 1 -0.1077 1.6417 0.6704 11.00000 0.05 0.23 Q5 1 0.0332 1.6821 0.7923 11.00000 0.05 0.21