TITL 2008lsh039 in P2(1)2(1)2(1)
CELL  0.71073   4.9076   9.7504  18.6116   90.000   90.000   90.000
ZERR     4.00   0.0005   0.0008   0.0011    0.000    0.000    0.000
LATT  -1
SYMM  1/2 - X, - Y, 1/2 + Z
SYMM  - X, 1/2 + Y, 1/2 - Z
SYMM  1/2 + X, 1/2 - Y, - Z
SFAC  C    H    N    O    I
UNIT  32   32   4    4    4
MERG   2
OMIT    -3.00  55.00
OMIT     0  10   0
EQIV $1  -x-1, y+1/2, -z+3/2
HTAB  N1 O1_$1
FMAP   2
PLAN    5
SIZE     0.02   0.04   0.40
ACTA
HTAB    2.00000
BOND   $H
L.S.   6
TEMP  -153.00
WGHT    0.036400    5.666100
FVAR       0.44617
C1    1   -0.155705    1.218826    0.669630    11.00000    0.02635    0.03284 =
         0.02008    0.00112   -0.00175    0.00091
C2    1   -0.099684    1.093448    0.637051    11.00000    0.03951    0.01722 =
         0.02964    0.00341   -0.00441   -0.00583
AFIX  43
H2    2   -0.202191    1.014064    0.649102    11.00000   -1.20000
AFIX   0
C3    1    0.109776    1.086247    0.586331    11.00000    0.03242    0.02963 =
         0.02185   -0.00193   -0.00216    0.00537
C4    1    0.256676    1.199876    0.565915    11.00000    0.02747    0.04128 =
         0.02780    0.00271   -0.00309   -0.00070
AFIX  43
H4    2    0.395785    1.193382    0.530583    11.00000   -1.20000
AFIX   0
C5    1    0.195063    1.326012    0.598847    11.00000    0.04624    0.03703 =
         0.03837    0.00053   -0.00430   -0.01496
AFIX  43
H5    2    0.295094    1.405956    0.586373    11.00000   -1.20000
AFIX   0
C6    1   -0.010793    1.333671    0.649305    11.00000    0.03635    0.02468 =
         0.03376   -0.00273   -0.00234   -0.00180
AFIX  43
H6    2   -0.053410    1.419737    0.670428    11.00000   -1.20000
AFIX   0
C7    1   -0.497246    1.142283    0.758937    11.00000    0.03447    0.02929 =
         0.02511   -0.00222   -0.00206   -0.00038
C8    1   -0.699522    1.194538    0.813234    11.00000    0.04583    0.02385 =
         0.03373   -0.00263    0.00471    0.00085
AFIX 137
H8A   2   -0.878595    1.153934    0.803721    11.00000   -1.50000
H8B   2   -0.712150    1.294615    0.809675    11.00000   -1.50000
H8C   2   -0.639502    1.169081    0.861651    11.00000   -1.50000
AFIX   0
N1    3   -0.358554    1.237747    0.721907    11.00000    0.03063    0.03045 =
         0.03220   -0.00134    0.00248    0.00172
AFIX  43
H1    2   -0.400365    1.323494    0.731710    11.00000   -1.20000
AFIX   0
O1    4   -0.465253    1.016877    0.750409    11.00000    0.04566    0.02613 =
         0.04607    0.00367    0.01205    0.00168
I1    5    0.198007    0.896337    0.538866    11.00000    0.04849    0.03702 =
         0.03594   -0.00807    0.00575    0.00620
HKLF    4
 
REM  2008lsh039 in P2(1)2(1)2(1)
REM R1 =  0.0459 for   1633 Fo > 4sig(Fo)  and  0.0518 for all   1755 data
REM    101 parameters refined using      0 restraints
 
END
 
WGHT      0.0361      5.6618
REM Highest difference peak  1.216,  deepest hole -0.880,  1-sigma level  0.195
Q1    1  -0.6968  1.1000  0.8896  11.00000  0.05    1.22
Q2    1   0.4075  0.8830  0.5421  11.00000  0.05    0.93
Q3    1   0.1963  1.3195  0.5407  11.00000  0.05    0.77
Q4    1   0.2974  1.5383  0.5366  11.00000  0.05    0.76
Q5    1   0.1904  0.9083  0.5925  11.00000  0.05    0.63