TITL 2007src0866 in P2(1)/m
CELL  0.71073   6.5148  11.4581   6.8511   90.000  111.601   90.000
ZERR     2.00   0.0003   0.0005   0.0002    0.000    0.002    0.000
LATT   1
SYMM  - X, 1/2 + Y, - Z
SFAC  C    H    N    FE
UNIT  24   16   4    2
MERG   2
OMIT    -3.00  55.00
SHEL 7 0.77
ACTA
FMAP   2
PLAN    5
SIZE     0.07   0.13   0.20
BOND   $H
L.S.  20
TEMP  -153.00
WGHT    0.075900
EXTI    0.320651
FVAR       1.69660
C1    1    0.707583    0.112597    0.787685    11.00000    0.02255    0.01753 =
         0.01946    0.00300    0.01131    0.00340
C2    1    0.896692    0.186615    0.828414    11.00000    0.02014    0.01945 =
         0.01362    0.00256    0.00670    0.00105
C3    1    1.120304    0.148909    0.879294    11.00000    0.02101    0.02517 =
         0.01299    0.00450    0.00485    0.00538
AFIX  43
H3    2    1.169755    0.070337    0.889672    11.00000   -1.20000
AFIX   0
C4    1    1.254361    0.250000    0.911335    10.50000    0.01866    0.03698 =
         0.01147    0.00000    0.00255    0.00000
AFIX  43
H4    2    1.409975    0.250000    0.948529    10.50000   -1.20000
AFIX   0
C5    1    0.814423    0.187788    0.322120    11.00000    0.02384    0.02641 =
         0.01140   -0.00383    0.00331   -0.00620
AFIX  43
H5    2    0.688758    0.138919    0.292391    11.00000   -1.20000
AFIX   0
C6    1    1.037624    0.149666    0.374923    11.00000    0.03179    0.02496 =
         0.01645   -0.00239    0.00965    0.00399
AFIX  43
H6    2    1.085788    0.070834    0.386159    11.00000   -1.20000
AFIX   0
C7    1    1.175150    0.250000    0.407733    10.50000    0.02299    0.03730 =
         0.01611    0.00000    0.00963    0.00000
AFIX  43
H7    2    1.330754    0.250000    0.444857    10.50000   -1.20000
AFIX   0
N1    3    0.559615    0.052513    0.759078    11.00000    0.02712    0.02087 =
         0.03434    0.00426    0.01351   -0.00055
FE1   4    1.011696    0.250000    0.612628    10.50000    0.01494    0.01781 =
         0.01125    0.00000    0.00431    0.00000
HKLF    4
 
REM  2007src0866 in P2(1)/m
REM R1 =  0.0470 for   1076 Fo > 4sig(Fo)  and  0.0518 for all   1144 data
REM     74 parameters refined using      0 restraints
 
END
 
WGHT      0.0759      0.0000
REM Highest difference peak  1.053,  deepest hole -1.148,  1-sigma level  0.311
Q1    1   1.0542  0.0139  1.0293  11.00000  0.05    0.81
Q2    1   1.1033 -0.0010  0.7709  11.00000  0.05    0.74
Q3    1   1.2379  0.0014  1.0710  11.00000  0.05    0.67
Q4    1   0.6851  0.0312  0.7782  11.00000  0.05    0.64
Q5    1   1.0654  0.0490  0.2206  11.00000  0.05    0.62