TITL 2007may0011 in P2(1)/c
CELL  0.71073   6.2391  13.8231   6.4019   90.000   96.887   90.000
ZERR     4.00   0.0002   0.0005   0.0002    0.000    0.002    0.000
LATT   1
SYMM  - X, 1/2 + Y, 1/2 - Z
SFAC  C    H    N    O
UNIT  20   20   4    12
MERG   2
OMIT    -3.00  55.00
OMIT     0   0   4
EQIV $1 -x + 2, y + 1/2, -z + 1/2
HTAB   O1 N1_$1
DFIX 0.84 0.02 O1 H1O
FMAP   2
PLAN    5
SIZE     0.04   0.08   0.08
ACTA
BOND   $H
L.S.   6
TEMP  -153.00
WGHT    0.042300    0.296300
FVAR       1.74634
C1    1    1.029477    0.605869    0.236565    11.00000    0.02117    0.01725 =
         0.01785   -0.00090    0.00141    0.00108
C2    1    0.903836    0.514722    0.241420    11.00000    0.02145    0.01614 =
         0.01791    0.00080    0.00165    0.00295
C3    1    0.693587    0.493822    0.246236    11.00000    0.02071    0.01760 =
         0.02025   -0.00064    0.00145    0.00271
AFIX  43
H3    2    0.576151    0.537735    0.243465    11.00000   -1.20000
AFIX   0
C4    1    0.687334    0.391060    0.256413    11.00000    0.02131    0.01879 =
         0.01774   -0.00009    0.00135    0.00129
C5    1    0.497713    0.326429    0.267090    11.00000    0.02368    0.02090 =
         0.03305    0.00109    0.00350   -0.00167
AFIX 137
H5A   2    0.546493    0.259075    0.280242    11.00000   -1.50000
H5B   2    0.396628    0.333836    0.138606    11.00000   -1.50000
H5C   2    0.425349    0.343884    0.389442    11.00000   -1.50000
AFIX   0
N1    3    0.881642    0.354723    0.257337    11.00000    0.02194    0.01473 =
         0.02501    0.00082    0.00274   -0.00178
O1    4    0.902249    0.682287    0.228223    11.00000    0.02099    0.01438 =
         0.03771   -0.00049    0.00246    0.00105
O2    4    1.223803    0.607010    0.241010    11.00000    0.02005    0.02150 =
         0.02972   -0.00065    0.00279    0.00027
O3    4    1.023900    0.432762    0.247369    11.00000    0.01878    0.01489 =
         0.02727   -0.00015    0.00248    0.00095
H1O   2    0.980026    0.735181    0.228289    11.00000    0.05130
HKLF    4
 
REM  2007may0011 in P2(1)/c
REM R1 =  0.0424 for   1152 Fo > 4sig(Fo)  and  0.0461 for all   1247 data
REM     87 parameters refined using      1 restraints
 
END
 
WGHT      0.0422      0.2989
REM Highest difference peak  0.354,  deepest hole -0.188,  1-sigma level  0.048
Q1    1   0.9671  0.5611  0.2345  11.00000  0.05    0.35
Q2    1   0.6779  0.4405  0.2752  11.00000  0.05    0.26
Q3    1   0.8202  0.5125  0.2978  11.00000  0.05    0.22
Q4    1   0.7682  0.3792  0.1960  11.00000  0.05    0.19
Q5    1   1.0710  0.3345  0.2379  11.00000  0.05    0.18