TITL 2008lsh005 in Cc
CELL  0.71073   4.6142  17.0417   9.5621   90.000   93.378   90.000
ZERR     4.00   0.0002   0.0009   0.0006    0.000    0.003    0.000
LATT  -7
SYMM    X, - Y, 1/2 + Z
SFAC  C    H    N    O    F
UNIT  32   32   4    4    4
MERG   2
OMIT    -3.00  55.00
DFIX 0.88 0.02 N1 H1N
FMAP   2
PLAN    5
TWIN
EQIV $1 x, -y, z-1/2
HTAB N1 O1_$1
HTAB
SIZE 0.8 0.08 0.06
ACTA
BOND   $H
L.S.   16
TEMP  -153.00
WGHT    0.017500    0.466500
BASF   0.39457
FVAR       0.96533
C1    1    0.945808    0.103328    0.916686    11.00000    0.01759    0.01913 =
         0.02362   -0.00244    0.00123   -0.00144
C2    1    0.844534    0.121656    1.046904    11.00000    0.02749    0.02854 =
         0.02244   -0.00227    0.00229    0.00000
AFIX  43
H2    2    0.911551    0.093029    1.127711    11.00000   -1.20000
AFIX   0
C3    1    0.645707    0.181782    1.058191    11.00000    0.02546    0.03106 =
         0.03067   -0.00968    0.00544   -0.00095
AFIX  43
H3    2    0.573962    0.194516    1.146490    11.00000   -1.20000
AFIX   0
C4    1    0.553501    0.222745    0.940519    11.00000    0.02364    0.01994 =
         0.04595   -0.00574    0.00122    0.00325
C5    1    0.647962    0.206332    0.810810    11.00000    0.02730    0.02829 =
         0.03725    0.00671   -0.00181    0.00108
AFIX  43
H5    2    0.578894    0.235435    0.730914    11.00000   -1.20000
AFIX   0
C6    1    0.847533    0.146004    0.798876    11.00000    0.02459    0.02795 =
         0.02472    0.00249    0.00192    0.00094
AFIX  43
H6    2    0.917390    0.133772    0.709962    11.00000   -1.20000
AFIX   0
C7    1    1.266975   -0.009137    0.985567    11.00000    0.02436    0.02483 =
         0.02233    0.00268   -0.00020   -0.00181
C8    1    1.471309   -0.067369    0.926093    11.00000    0.02997    0.02681 =
         0.03569    0.00277    0.00089    0.00519
AFIX 137
H8A   2    1.658086   -0.065824    0.980404    11.00000   -1.50000
H8B   2    1.500608   -0.054061    0.828224    11.00000   -1.50000
H8C   2    1.388423   -0.120179    0.930883    11.00000   -1.50000
AFIX   0
N1    3    1.148627    0.043175    0.893407    11.00000    0.02590    0.02362 =
         0.01588   -0.00032    0.00326    0.00263
O1    4    1.212787   -0.010618    1.109986    11.00000    0.04448    0.04168 =
         0.02254    0.00966    0.00599    0.00933
F1    5    0.357388    0.282540    0.953027    11.00000    0.03584    0.03184 =
         0.06537   -0.00910    0.00239    0.01473
H1N   2    1.188401    0.035386    0.806310    11.00000    0.01958
HKLF    4
 
REM  2008lsh005 in Cc
REM R1 =  0.0347 for   1447 Fo > 4sig(Fo)  and  0.0367 for all   1523 data
REM    106 parameters refined using      3 restraints
 
END
 
WGHT      0.0154      0.4740
REM Highest difference peak  0.142,  deepest hole -0.160,  1-sigma level  0.037
Q1    1   1.3004 -0.0551  0.9463  11.00000  0.05    0.14
Q2    1   0.5333  0.1850  0.9852  11.00000  0.05    0.14
Q3    1   0.9525 -0.0114  0.8776  11.00000  0.05    0.14
Q4    1   0.5567  0.1949  0.8785  11.00000  0.05    0.13
Q5    1   1.6431 -0.0801  1.0395  11.00000  0.05    0.13