TITL 2008lsh038 in Pna2(1)
CELL  0.71073  10.5129  17.0435   4.0675   90.000   90.000   90.000
ZERR     4.00   0.0004   0.0004   0.0001    0.000    0.000    0.000
LATT  -1
SYMM  - X, - Y, 1/2 + Z
SYMM  1/2 + X, 1/2 - Y,   Z
SYMM  1/2 - X, 1/2 + Y, 1/2 + Z
SFAC  C    H    N    O
UNIT  32   36   4    8
MERG   2
OMIT    -3.00  55.00
DFIX 0.88 0.02 N1 H1N
DFIX 0.84 0.02 O2 H2O
EQIV $1  -x+2, -y+1, z+1/2
EQIV $2  -x+3/2, y+1/2, z-1/2
HTAB N1  O2_$1
HTAB O2  O1_$2
FMAP   2
PLAN    5
SIZE     0.06   0.14   0.40
ACTA
HTAB    2.00000
BOND   $H
L.S.   6
TEMP  -153.00
WGHT    0.023800    0.217500
FVAR       2.11406
C1    1    0.809603    0.404652    0.266884    11.00000    0.01814    0.01659 =
         0.01888    0.00146    0.00405    0.00130
C2    1    0.861028    0.480100    0.274784    11.00000    0.01637    0.01777 =
         0.01960    0.00084    0.00110   -0.00026
AFIX  43
H2    2    0.939083    0.489138    0.386212    11.00000   -1.20000
AFIX   0
C3    1    0.799555    0.541785    0.122167    11.00000    0.01829    0.01533 =
         0.02296    0.00096    0.00457    0.00020
C4    1    0.684363    0.529107   -0.041075    11.00000    0.02036    0.01886 =
         0.02316    0.00254    0.00156    0.00351
AFIX  43
H4    2    0.641224    0.571198   -0.146015    11.00000   -1.20000
AFIX   0
C5    1    0.634364    0.453845   -0.046684    11.00000    0.01728    0.02327 =
         0.02296   -0.00078   -0.00169    0.00001
AFIX  43
H5    2    0.556064    0.444968   -0.157185    11.00000   -1.20000
AFIX   0
C6    1    0.694998    0.391009    0.103944    11.00000    0.02055    0.01633 =
         0.02260   -0.00181    0.00101   -0.00296
AFIX  43
H6    2    0.659199    0.339863    0.096163    11.00000   -1.20000
AFIX   0
C7    1    0.849879    0.271457    0.499076    11.00000    0.01958    0.01608 =
         0.02253    0.00132    0.00470    0.00084
C8    1    0.946211    0.227075    0.700637    11.00000    0.02649    0.01728 =
         0.02731    0.00384    0.00079    0.00072
AFIX 137
H8A   2    0.902043    0.191856    0.853083    11.00000   -1.50000
H8B   2    0.998364    0.264267    0.825507    11.00000   -1.50000
H8C   2    1.000886    0.196232    0.554425    11.00000   -1.50000
AFIX   0
N1    3    0.881001    0.346577    0.434061    11.00000    0.01733    0.01513 =
         0.02173    0.00165   -0.00052   -0.00097
O1    4    0.751534    0.240045    0.397524    11.00000    0.02338    0.01697 =
         0.03962    0.00545   -0.00236   -0.00408
O2    4    0.857210    0.613488    0.137309    11.00000    0.02038    0.01369 =
         0.04154    0.00496   -0.00161   -0.00001
H1N   2    0.955238    0.361648    0.515975    11.00000    0.02227
H2O   2    0.810646    0.650474    0.054309    11.00000    0.04468
HKLF    4
 
REM  2008lsh038 in Pna2(1)
REM R1 =  0.0306 for   1497 Fo > 4sig(Fo)  and  0.0322 for all   1555 data
REM    109 parameters refined using      3 restraints
 
END
 
WGHT      0.0236      0.2174
REM Highest difference peak  0.171,  deepest hole -0.178,  1-sigma level  0.035
Q1    1   0.7264  0.5412  0.1184  11.00000  0.05    0.17
Q2    1   0.8117  0.5144  0.2531  11.00000  0.05    0.15
Q3    1   0.8408  0.4421  0.2306  11.00000  0.05    0.15
Q4    1   0.7399  0.4058  0.2632  11.00000  0.05    0.14
Q5    1   0.8464  0.5046  0.1162  11.00000  0.05    0.14