TITL 2007may0012 in P2(1)/c
CELL  0.71073   8.1628   7.9648  11.0496   90.000   95.230   90.000
ZERR     4.00   0.0003   0.0003   0.0004    0.000    0.002    0.000
LATT   1
SYMM  - X, 1/2 + Y, 1/2 - Z
SFAC  C    H    N    O
UNIT  32   20   4    12
MERG   2
OMIT    -3.00  55.00
FMAP   2
PLAN   10
ACTA
BOND   $H
SIZE 0.1 0.1 0.08
L.S.   6
TEMP  -153.00
WGHT    0.038700    0.357800
FVAR       1.83319
C1    1    0.559737    0.424769    1.182259    11.00000    0.02518    0.02361 =
         0.02366   -0.00339    0.00107    0.00165
AFIX  43
H1    2    0.560240    0.543984    1.179615    11.00000   -1.20000
AFIX   0
C2    1    0.644653    0.330158    1.091518    11.00000    0.02247    0.02167 =
         0.02005   -0.00094    0.00186   -0.00028
C3    1    0.751194    0.138146    0.982969    11.00000    0.02152    0.01927 =
         0.02010    0.00126    0.00174   -0.00228
C4    1    0.660341    0.154826    1.079183    11.00000    0.02241    0.02060 =
         0.02092    0.00100    0.00346   -0.00119
AFIX  43
H4    2    0.617507    0.068847    1.126873    11.00000   -1.20000
AFIX   0
C5    1    0.810502   -0.007976    0.924276    11.00000    0.01956    0.02369 =
         0.01917   -0.00067    0.00386   -0.00157
C6    1    0.930610   -0.143772    0.784666    11.00000    0.02604    0.02607 =
         0.02783   -0.00568    0.00684    0.00247
AFIX  43
H6    2    0.987955   -0.167335    0.715564    11.00000   -1.20000
AFIX   0
C7    1    0.876247   -0.260947    0.859083    11.00000    0.02488    0.02263 =
         0.03458   -0.00310    0.00643    0.00039
AFIX  43
H7    2    0.887927   -0.379141    0.852152    11.00000   -1.20000
AFIX   0
C8    1    0.797895   -0.173534    0.950145    11.00000    0.02431    0.02367 =
         0.02709    0.00160    0.00612   -0.00132
AFIX  43
H8    2    0.746948   -0.221581    1.015907    11.00000   -1.20000
AFIX   0
N1    3    0.719014    0.414812    1.009977    11.00000    0.03279    0.02062 =
         0.02672   -0.00104    0.00810    0.00121
O1    4    0.489432    0.354732    1.259998    11.00000    0.02926    0.03006 =
         0.02402   -0.00329    0.00614    0.00055
O2    4    0.788119    0.292255    0.939182    11.00000    0.03146    0.01928 =
         0.02450    0.00124    0.00995   -0.00070
O3    4    0.891872    0.014572    0.822255    11.00000    0.02946    0.02273 =
         0.02303   -0.00011    0.01000    0.00028
HKLF    4
 
REM  2007may0012 in P2(1)/c
REM R1 =  0.0377 for   1487 Fo > 4sig(Fo)  and  0.0430 for all   1637 data
REM    109 parameters refined using      0 restraints
 
END
 
WGHT      0.0351      0.3685
REM Highest difference peak  0.243,  deepest hole -0.221,  1-sigma level  0.042
Q1    1   0.6130  0.3790  1.1383  11.00000  0.05    0.24
Q2    1   0.8000  0.0583  0.9623  11.00000  0.05    0.23
Q3    1   0.9945 -0.1063  0.6990  11.00000  0.05    0.23
Q4    1   0.6635  0.2482  1.0961  11.00000  0.05    0.23
Q5    1   0.7537 -0.0841  0.9241  11.00000  0.05    0.22
Q6    1   0.7258  0.1311  1.0431  11.00000  0.05    0.21
Q7    1   0.8543 -0.2042  0.7998  11.00000  0.05    0.20
Q8    1   0.9419 -0.2012  0.8461  11.00000  0.05    0.20
Q9    1   0.6837  0.1324  1.0211  11.00000  0.05    0.19
Q10   1   0.8795 -0.2211  0.9310  11.00000  0.05    0.19