TITL 2008lsh045 in Pna2(1) CELL 0.71073 9.0662 10.3420 11.7380 90.000 90.000 90.000 ZERR 4.00 0.0003 0.0004 0.0004 0.000 0.000 0.000 LATT -1 SYMM - X, - Y, 1/2 + Z SYMM 1/2 + X, 1/2 - Y, Z SYMM 1/2 - X, 1/2 + Y, 1/2 + Z SFAC C H N O UNIT 52 48 8 4 MERG 2 OMIT -3.00 55.00 EQIV $1 x-1/2, -y+3/2, z HTAB N1 O1_$1 HTAB N2 O1_$1 FMAP 2 PLAN 5 DFIX 0.88 0.02 N1 H1N N2 H2N SIZE 0.02 0.06 0.48 ACTA HTAB 2.00000 BOND $H L.S. 6 TEMP -153.00 WGHT 0.025400 0.536800 EXTI 0.009537 FVAR 0.90549 C1 1 -0.032069 0.674812 0.906188 11.00000 0.02046 0.03291 = 0.02430 -0.00217 0.00280 0.00932 C2 1 0.075735 0.746467 0.963298 11.00000 0.02389 0.02965 = 0.03216 -0.00176 -0.00059 0.00268 AFIX 43 H2 2 0.114088 0.823519 0.930681 11.00000 -1.20000 AFIX 0 C3 1 0.125862 0.703435 1.068237 11.00000 0.03093 0.04552 = 0.02878 -0.00486 -0.00566 0.00630 AFIX 43 H3 2 0.201248 0.750164 1.106510 11.00000 -1.20000 AFIX 0 C4 1 0.067701 0.593432 1.118034 11.00000 0.04581 0.04716 = 0.03183 0.00926 -0.00400 0.01370 AFIX 43 H4 2 0.101562 0.565611 1.190598 11.00000 -1.20000 AFIX 0 C5 1 -0.040342 0.524255 1.061110 11.00000 0.04498 0.03416 = 0.04483 0.01187 0.00323 0.00503 AFIX 43 H5 2 -0.081044 0.448835 1.094966 11.00000 -1.20000 AFIX 0 C6 1 -0.089357 0.564345 0.955212 11.00000 0.02968 0.02843 = 0.03767 0.00171 -0.00305 0.00285 AFIX 43 H6 2 -0.162545 0.515781 0.916175 11.00000 -1.20000 AFIX 0 C7 1 -0.011461 0.765808 0.712669 11.00000 0.01794 0.02465 = 0.02625 -0.00478 -0.00275 0.00184 C8 1 -0.036410 0.845066 0.516009 11.00000 0.02208 0.02868 = 0.02442 -0.00104 0.00048 0.00652 C9 1 0.083666 0.928665 0.510803 11.00000 0.02361 0.02761 = 0.03043 -0.00219 -0.00163 -0.00124 AFIX 43 H9 2 0.129590 0.957376 0.579010 11.00000 -1.20000 AFIX 0 C10 1 0.136182 0.969980 0.406245 11.00000 0.03047 0.02642 = 0.03957 0.00494 0.00428 0.00027 AFIX 43 H10 2 0.219555 1.025515 0.403195 11.00000 -1.20000 AFIX 0 C11 1 0.068551 0.931284 0.305785 11.00000 0.04128 0.03093 = 0.02835 0.00345 0.00398 0.00633 AFIX 43 H11 2 0.105746 0.958925 0.234148 11.00000 -1.20000 AFIX 0 C12 1 -0.053589 0.852013 0.311714 11.00000 0.03855 0.04030 = 0.03104 0.00082 -0.00659 -0.00201 AFIX 43 H12 2 -0.102567 0.827225 0.243580 11.00000 -1.20000 AFIX 0 C13 1 -0.105631 0.808204 0.415296 11.00000 0.02883 0.03493 = 0.03120 0.00001 -0.00504 -0.00539 AFIX 43 H13 2 -0.189033 0.752669 0.417829 11.00000 -1.20000 AFIX 0 N1 3 -0.090905 0.717061 0.800331 11.00000 0.01497 0.03588 = 0.02365 0.00225 -0.00390 0.00018 N2 3 -0.094121 0.799684 0.620048 11.00000 0.01669 0.03392 = 0.02804 0.00020 -0.00412 -0.00223 O1 4 0.123841 0.778167 0.714791 11.00000 0.01493 0.04546 = 0.02890 -0.00113 -0.00093 -0.00007 H1N 2 -0.185216 0.707557 0.790802 11.00000 0.04021 H2N 2 -0.184541 0.771971 0.619973 11.00000 0.02656 HKLF 4 REM 2008lsh045 in Pna2(1) REM R1 = 0.0500 for 1999 Fo > 4sig(Fo) and 0.0691 for all 2433 data REM 154 parameters refined using 3 restraints END WGHT 0.0237 0.5473 REM Highest difference peak 0.199, deepest hole -0.202, 1-sigma level 0.048 Q1 1 -0.0852 0.8610 0.4666 11.00000 0.05 0.20 Q2 1 0.0640 0.6830 0.9194 11.00000 0.05 0.20 Q3 1 -0.1248 0.5540 0.8772 11.00000 0.05 0.19 Q4 1 -0.0730 0.6343 0.8241 11.00000 0.05 0.18 Q5 1 0.0716 0.5656 1.2854 11.00000 0.05 0.18