TITL 2008lsh007 in P2(1)/c
CELL  0.71073   9.5782  10.3047   9.4258   90.000  109.285   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    I
UNIT  32   32   4    4    4
MERG   2
OMIT    -3.00  55.00
OMIT  2   1   2
OMIT    -1   2   2
OMIT     0   1   2
OMIT    -3   2   3
OMIT    -2   0   2
OMIT    -3   4   3
OMIT    -2   4   1
OMIT     0   3   3
OMIT    -3   0   2
OMIT    -2   2   1
OMIT     1   2   1
OMIT     0   1   4
OMIT  4   1   0
OMIT     2   3   3
OMIT     0   2   1
FMAP   2
SIZE   0.4 0.2 0.16
EQIV $1 x, -y+1/2, z+1/2
HTAB  N1  O1_$1
HTAB
PLAN    5
DFIX 0.88 0.02 N1 H1N
ACTA
BOND   $H
L.S.   18
TEMP  -153.00
WGHT    0.025300    0.741100
FVAR       0.21430
C1    1    1.360836    0.389523    0.453620    11.00000    0.01588    0.01350 =
         0.01397   -0.00075    0.00385   -0.00319
C2    1    1.328308    0.413343    0.300358    11.00000    0.02172    0.01922 =
         0.01365    0.00123    0.00613   -0.00008
AFIX  43
H2    2    1.383758    0.371889    0.246334    11.00000   -1.20000
AFIX   0
C3    1    1.214375    0.498023    0.227170    11.00000    0.02178    0.02055 =
         0.01588    0.00316    0.00405   -0.00064
AFIX  43
H3    2    1.191175    0.513523    0.122555    11.00000   -1.20000
AFIX   0
C4    1    1.134796    0.559686    0.305479    11.00000    0.01654    0.01496 =
         0.02424    0.00161    0.00256    0.00055
C5    1    1.168004    0.539026    0.458991    11.00000    0.02106    0.02186 =
         0.02176   -0.00462    0.00811   -0.00010
AFIX  43
H5    2    1.114231    0.582918    0.513024    11.00000   -1.20000
AFIX   0
C6    1    1.280267    0.453797    0.531870    11.00000    0.02042    0.02018 =
         0.01506   -0.00321    0.00645   -0.00151
AFIX  43
H6    2    1.302950    0.438715    0.636502    11.00000   -1.20000
AFIX   0
C7    1    1.545079    0.211851    0.487487    11.00000    0.01971    0.01578 =
         0.01339    0.00014    0.00453   -0.00312
C8    1    1.657808    0.135874    0.608324    11.00000    0.02749    0.01935 =
         0.01937    0.00201    0.00288    0.00528
AFIX 137
H8A   2    1.627751    0.044587    0.602569    11.00000   -1.50000
H8B   2    1.664728    0.170975    0.707048    11.00000   -1.50000
H8C   2    1.754370    0.142574    0.594061    11.00000   -1.50000
AFIX   0
N1    3    1.474317    0.305303    0.538139    11.00000    0.01994    0.01729 =
         0.00851    0.00008    0.00279    0.00020
O1    4    1.518738    0.186608    0.353969    11.00000    0.03866    0.02715 =
         0.01215   -0.00093    0.00820    0.00987
I1    5    0.958652    0.683477    0.191966    11.00000    0.02099    0.02226 =
         0.03788    0.00213    0.00070    0.00480
H1N   2    1.497333    0.312174    0.635674    11.00000    0.02609
HKLF    4
 
REM  2008lsh007 in P2(1)/c
REM R1 =  0.0197 for   1874 Fo > 4sig(Fo)  and  0.0215 for all   1990 data
REM    105 parameters refined using      1 restraints
 
END
 
WGHT      0.0169      0.8486
REM Highest difference peak  0.386,  deepest hole -0.635,  1-sigma level  0.078
Q1    1   1.0810  0.6047  0.2657  11.00000  0.05    0.39
Q2    1   1.6152  0.1858  0.5650  11.00000  0.05    0.38
Q3    1   1.0413  0.4532  0.3098  11.00000  0.05    0.34
Q4    1   1.1290  0.6867  0.4304  11.00000  0.05    0.34
Q5    1   1.3435  0.4025  0.3805  11.00000  0.05    0.33