TITL 2008lsh140 in P2(1)2(1)2
CELL  0.71073   9.5899  14.5337   4.6028   90.000   90.000   90.000
ZERR     2.00   0.0010   0.0014   0.0003    0.000    0.000    0.000
LATT  -1
SYMM  - X, - Y,   Z
SYMM  1/2 - X, 1/2 + Y, - Z
SYMM  1/2 + X, 1/2 - Y, - Z
SFAC  C    H    N    O
UNIT  30   32   4    2
MERG   2
OMIT    -3.00  55.00
EQIV $1 x, y, z+1
HTAB  N1  O1_$1
DFIX 0.88 0.02 N1 H1N
FMAP   2
PLAN    5
SIZE     0.06   0.06   0.26
ACTA
HTAB
BOND   $H
L.S.   10
TEMP  -153.00
WGHT    0.048700    0.096500
EXTI    0.077791
FVAR       1.76739
C1    1    0.634850    0.142833    0.329667    11.00000    0.02478    0.02437 =
         0.01961    0.00289   -0.00373   -0.00403
C2    1    0.607556    0.231140    0.431547    11.00000    0.02906    0.02391 =
         0.03058    0.00120   -0.00307   -0.00163
AFIX  43
H2    2    0.537796    0.240086    0.575341    11.00000   -1.20000
AFIX   0
C3    1    0.681399    0.306811    0.325138    11.00000    0.03176    0.02724 =
         0.03881    0.00782   -0.01241   -0.00633
C4    1    0.782788    0.292021    0.115360    11.00000    0.03896    0.04094 =
         0.03742    0.01382   -0.00942   -0.01653
AFIX  43
H4    2    0.833931    0.342648    0.039929    11.00000   -1.20000
AFIX   0
C5    1    0.810080    0.203797    0.014825    11.00000    0.03102    0.05467 =
         0.02994    0.00342    0.00246   -0.01185
AFIX  43
H5    2    0.879487    0.194704   -0.129616    11.00000   -1.20000
AFIX   0
C6    1    0.737348    0.128860    0.122541    11.00000    0.03149    0.03436 =
         0.02672    0.00083    0.00003   -0.00239
AFIX  43
H6    2    0.757577    0.068549    0.055035    11.00000   -1.20000
AFIX   0
C7    1    0.500000    0.000000    0.292926    10.50000    0.02572    0.01935 =
         0.01937    0.00000    0.00000    0.00302
C8    1    0.648922    0.402139    0.435234    11.00000    0.05937    0.02328 =
         0.07300    0.00283   -0.01236   -0.00749
AFIX 137
H8A   2    0.728447    0.442765    0.397509    11.00000   -1.50000
H8B   2    0.630935    0.399669    0.644679    11.00000   -1.50000
H8C   2    0.566275    0.425942    0.335074    11.00000   -1.50000
AFIX   0
N1    3    0.559602    0.068477    0.452249    11.00000    0.03402    0.02045 =
         0.01415    0.00020    0.00163   -0.00578
O1    4    0.500000    0.000000    0.022780    10.50000    0.03909    0.02763 =
         0.01539    0.00000    0.00000   -0.00714
H1N   2    0.543469    0.064865    0.637313    11.00000    0.03113
HKLF    4    1 0 1 0 0 0 -1 -1 0 0
 
REM  2008lsh140 in P2(1)2(1)2
REM R1 =  0.0465 for   1201 Fo > 4sig(Fo)  and  0.0632 for all   1458 data
REM     89 parameters refined using      1 restraints
 
END
 
WGHT      0.0487      0.0941
REM Highest difference peak  0.190,  deepest hole -0.148,  1-sigma level  0.041
Q1    1   0.5478  0.4069  0.5999  11.00000  0.05    0.19
Q2    1   0.6679  0.2694  0.4072  11.00000  0.05    0.15
Q3    1   0.9345  0.1505 -0.0167  11.00000  0.05    0.13
Q4    1   0.6956  0.3057  0.1285  11.00000  0.05    0.13
Q5    1   0.7216  0.2273  0.4526  11.00000  0.05    0.13