TITL 2009lsh008 in Pbca
CELL  0.71073  10.5174   9.4252  16.2656   90.000   90.000   90.000
ZERR     8.00   0.0002   0.0004   0.0006    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    CL
UNIT  64   64   8    8    8
MERG   2
OMIT    -3.00  55.00
OMIT     1   1   1
DFIX 0.88 0.01 N1 H1N
FMAP   2
PLAN    5
SIZE     0.08   0.66   0.66
ACTA
EQIV $1  -x+3/2, y+1/2, z
HTAB  N1  O1_$1
HTAB
BOND   $H
L.S.  16
TEMP  -153.00
WGHT    0.038200    1.058900
FVAR       0.17292
C1    1    0.975369   -0.015845    0.622427    11.00000    0.01416    0.01334 =
         0.01538    0.00370    0.00055   -0.00065
C2    1    1.043736    0.066814    0.677841    11.00000    0.01773    0.02064 =
         0.01717    0.00101    0.00251   -0.00363
C3    1    1.172412    0.045743    0.691877    11.00000    0.01804    0.03515 =
         0.02549    0.00559   -0.00369   -0.00771
AFIX  43
H3    2    1.216936    0.104112    0.729803    11.00000   -1.20000
AFIX   0
C4    1    1.235235   -0.061037    0.650131    11.00000    0.01405    0.03751 =
         0.03677    0.01157   -0.00031    0.00103
AFIX  43
H4    2    1.323040   -0.077528    0.659955    11.00000   -1.20000
AFIX   0
C5    1    1.169715   -0.144136    0.593808    11.00000    0.02230    0.02813 =
         0.03218    0.00748    0.00759    0.00713
AFIX  43
H5    2    1.213059   -0.217074    0.564834    11.00000   -1.20000
AFIX   0
C6    1    1.040898   -0.121146    0.579575    11.00000    0.02272    0.01839 =
         0.01802    0.00230    0.00203    0.00153
AFIX  43
H6    2    0.997193   -0.177660    0.540330    11.00000   -1.20000
AFIX   0
C7    1    0.755339   -0.090287    0.594917    11.00000    0.01881    0.01408 =
         0.02465   -0.00054   -0.00362   -0.00114
C8    1    0.624184   -0.035301    0.576544    11.00000    0.01657    0.02023 =
         0.04351    0.00110   -0.00930   -0.00055
AFIX 137
H8A   2    0.616645   -0.015838    0.517560    11.00000   -1.50000
H8B   2    0.609438    0.052315    0.607553    11.00000   -1.50000
H8C   2    0.560982   -0.106541    0.592542    11.00000   -1.50000
AFIX   0
N1    3    0.844466    0.010785    0.608933    11.00000    0.01492    0.00979 =
         0.02221   -0.00050   -0.00126    0.00005
O1    4    0.779525   -0.217450    0.595760    11.00000    0.02167    0.01247 =
         0.05668   -0.00237   -0.00502   -0.00196
CL1   5    0.967531    0.199691    0.733505    11.00000    0.02505    0.03055 =
         0.03140   -0.01632    0.00411   -0.00861
H1N   2    0.816875    0.098120    0.609985    11.00000    0.02372
HKLF    4
 
REM  2009lsh008 in Pbca
REM R1 =  0.0389 for   1567 Fo > 4sig(Fo)  and  0.0490 for all   1843 data
REM    105 parameters refined using      1 restraints
 
END
 
WGHT      0.0381      1.0596
REM Highest difference peak  0.233,  deepest hole -0.304,  1-sigma level  0.055
Q1    1   1.0990 -0.1319  0.5934  11.00000  0.05    0.23
Q2    1   0.6392  0.0659  0.5528  11.00000  0.05    0.23
Q3    1   0.5756 -0.1035  0.5463  11.00000  0.05    0.22
Q4    1   1.0117 -0.0696  0.5981  11.00000  0.05    0.22
Q5    1   0.9001 -0.0011  0.6141  11.00000  0.05    0.21