TITL 2008lsh029 in Pbca
CELL  0.71073  12.1766   9.5024  12.9638   90.000   90.000   90.000
ZERR     8.00   0.0004   0.0003   0.0003    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    F
UNIT  64   64   8    8    8
MERG   2
OMIT    -3.00  55.00
DFIX 0.88 0.02 N1 H1N
FMAP   2
PLAN    5
SIZE 0.2 0.2 0.08
EQIV $1 -x+3/2, y-1/2, z
HTAB  N1  O1_$1
HTAB
ACTA
BOND   $H
L.S.   6
TEMP  -153.00
WGHT    0.036600    0.870100
FVAR       0.18455
C1    1    0.564269   -0.047793    0.629390    11.00000    0.01979    0.02305 =
         0.02089   -0.00120   -0.00226   -0.00020
C2    1    0.507829    0.079268    0.620728    11.00000    0.02256    0.02405 =
         0.02648   -0.00059   -0.00139    0.00046
AFIX  43
H2    2    0.544133    0.162572    0.598845    11.00000   -1.20000
AFIX   0
C3    1    0.397948    0.080085    0.644881    11.00000    0.02521    0.03208 =
         0.02709   -0.00322   -0.00264    0.00725
C4    1    0.340482   -0.036097    0.677314    11.00000    0.02089    0.04778 =
         0.02734    0.00018    0.00088   -0.00216
AFIX  43
H4    2    0.264291   -0.030912    0.692618    11.00000   -1.20000
AFIX   0
C5    1    0.397883   -0.160844    0.686805    11.00000    0.02859    0.03943 =
         0.03374    0.00791    0.00004   -0.00951
AFIX  43
H5    2    0.360851   -0.243102    0.709713    11.00000   -1.20000
AFIX   0
C6    1    0.508707   -0.167495    0.663350    11.00000    0.02824    0.02572 =
         0.03127    0.00504   -0.00297   -0.00308
AFIX  43
H6    2    0.547079   -0.254006    0.670424    11.00000   -1.20000
AFIX   0
C7    1    0.749592    0.037253    0.580440    11.00000    0.02244    0.02093 =
         0.02641    0.00139   -0.00062   -0.00004
C8    1    0.858590   -0.013411    0.540446    11.00000    0.02538    0.02681 =
         0.04027    0.00101    0.00521    0.00014
AFIX 137
H8A   2    0.886657    0.053484    0.489305    11.00000   -1.50000
H8B   2    0.849389   -0.105945    0.508206    11.00000   -1.50000
H8C   2    0.910744   -0.020783    0.597766    11.00000   -1.50000
AFIX   0
N1    3    0.674805   -0.064615    0.599241    11.00000    0.02047    0.01641 =
         0.02941    0.00021   -0.00016    0.00042
O1    4    0.731241    0.162887    0.595548    11.00000    0.02696    0.01837 =
         0.05039   -0.00122    0.00581   -0.00199
F1    5    0.343235    0.204359    0.634006    11.00000    0.02966    0.03912 =
         0.05363   -0.00230    0.00027    0.01439
H1N   2    0.696979   -0.152256    0.591252    11.00000    0.02946
HKLF    4
 
REM  2008lsh029 in Pbca
REM R1 =  0.0437 for   1437 Fo > 4sig(Fo)  and  0.0555 for all   1704 data
REM    105 parameters refined using      1 restraints
 
END
 
WGHT      0.0361      0.8557
REM Highest difference peak  0.220,  deepest hole -0.215,  1-sigma level  0.042
Q1    1   0.5408  0.0220  0.6418  11.00000  0.05    0.22
Q2    1   0.5298 -0.1155  0.6253  11.00000  0.05    0.21
Q3    1   0.6144 -0.0494  0.6220  11.00000  0.05    0.19
Q4    1   0.3655  0.0076  0.6372  11.00000  0.05    0.19
Q5    1   0.3473 -0.3217  0.6886  11.00000  0.05    0.17