TITL 2007may0020 in P2(1)/c
CELL  0.71073   5.1078   5.8535  16.0142   90.000   90.624   90.000
ZERR     4.00   0.0004   0.0005   0.0014    0.000    0.005    0.000
LATT   1
SYMM  - X, 1/2 + Y, 1/2 - Z
SFAC  C    H    O
UNIT  20   16   12
MERG   2
OMIT    -3.00  55.00
OMIT     1   0   2
OMIT     1   0   4
OMIT     0   2   0
EQIV $1 -x + 1, -y + 2, -z
HTAB O1 O2_$1
DFIX 0.84 0.02 O1 H1O
FMAP   2
PLAN    5
SIZE     0.02   0.12   0.22
ACTA
BOND   $H
L.S.   6
TEMP  -153.00
WGHT    0.045100    0.242000
EXTI    0.073448
FVAR       1.48453
MOLE    1
C1    1    0.224421    0.877314    0.067226    11.00000    0.02176    0.02069 =
         0.02271    0.00003    0.00048    0.00094
C2    1    0.018807    0.778565    0.118829    11.00000    0.02097    0.02211 =
         0.02143    0.00013    0.00173    0.00103
C3    1   -0.049923    0.555475    0.122701    11.00000    0.02365    0.02349 =
         0.02660    0.00002    0.00527   -0.00012
AFIX  43
H3    2    0.031256    0.436258    0.092162    11.00000   -1.20000
AFIX   0
C4    1   -0.308758    0.739102    0.208066    11.00000    0.02531    0.02575 =
         0.03017   -0.00180    0.00771    0.00224
AFIX  43
H4    2   -0.440621    0.768924    0.248001    11.00000   -1.20000
AFIX   0
C5    1   -0.152599    0.898305    0.174644    11.00000    0.02286    0.02102 =
         0.03108   -0.00190    0.00527    0.00174
AFIX  43
H5    2   -0.154691    1.057799    0.185592    11.00000   -1.20000
AFIX   0
O1    3    0.355566    0.724612    0.024082    11.00000    0.02733    0.02027 =
         0.03202   -0.00280    0.01223   -0.00002
O2    3    0.268013    1.084161    0.065037    11.00000    0.02719    0.01857 =
         0.03212   -0.00016    0.00760    0.00024
O3    3   -0.251083    0.526024    0.176334    11.00000    0.02725    0.02185 =
         0.03312    0.00232    0.00735   -0.00188
H1O   2    0.477253    0.788249   -0.006253    11.00000    0.05739
HKLF    4
 
REM  2007may0020 in P2(1)/c
REM R1 =  0.0407 for    836 Fo > 4sig(Fo)  and  0.0689 for all   1100 data
REM     78 parameters refined using      1 restraints
 
END
 
WGHT      0.0432      0.2412
REM Highest difference peak  0.273,  deepest hole -0.260,  1-sigma level  0.052
Q1    1  -0.0489  0.8490  0.1386  11.00000  0.05    0.27
Q2    1   0.1192  0.8167  0.1017  11.00000  0.05    0.27
Q3    1  -0.0278  0.3780  0.1124  11.00000  0.05    0.25
Q4    1  -0.4882  0.7019  0.2531  11.00000  0.05    0.22
Q5    1  -0.6353  0.6508  0.2794  11.00000  0.05    0.18