TITL 06skc0081p21n in P2(1)/n
CELL  0.71073  11.6287   5.1904  11.9417   90.000  108.971   90.000
ZERR     2.00   0.0003   0.0002   0.0003    0.000    0.002    0.000
LATT   1
SYMM  1/2 - X, 1/2 + Y, 1/2 - Z
SFAC  C    H    N    O
UNIT  24   36   4    12
MERG   2
OMIT    -3.00  55.00
SHEL   7   0.77
EQIV_$1   x-1/2, -y+1/2, z+1/2
HTAB   O1B   O22_$1
EQIV_$2    -x+1, -y, -z-1
HTAB   N21   O22_$2
EQIV_$3  -x+1, -y, -z
MPLA C1 O1A O1B
MPLA C1_$3 O1A_$3 O1B_$3
FMAP   2
PLAN   10
SIZE     0.08   0.13   0.16
ACTA
CONF
BOND   $H
L.S.   4
TEMP  -153.00
WGHT    0.006100    0.804000
FVAR       0.87263
MOLE    1
C1    1    0.356143    0.118345    0.029180    11.00000    0.01996    0.02757 =
         0.01864   -0.00330    0.00230    0.00258
C2    1    0.457806   -0.046672    0.019398    11.00000    0.02328    0.02380 =
         0.02026   -0.00119    0.00304   -0.00049
AFIX  43
H2    2    0.461135   -0.222834    0.041821    11.00000   -1.20000
AFIX   0
O1A   4    0.332536    0.331599   -0.015444    11.00000    0.02622    0.02983 =
         0.03124    0.00205    0.01330    0.00066
O1B   4    0.295607    0.003827    0.090373    11.00000    0.02667    0.02647 =
         0.03177    0.00414    0.01231    0.00636
AFIX 147
H1    2    0.234443    0.092668    0.087874    11.00000    0.08306
AFIX   0
MOLE    2
C22   1    0.529245    0.293199   -0.378278    11.00000    0.02415    0.01998 =
         0.02084    0.00012    0.00870   -0.00019
C23   1    0.547289    0.496511   -0.285037    11.00000    0.02476    0.02161 =
         0.02239   -0.00371    0.00865   -0.00132
AFIX  23
H23A  2    0.571858    0.662243   -0.311494    11.00000   -1.20000
H23B  2    0.609719    0.443545   -0.210160    11.00000   -1.20000
AFIX   0
C24   1    0.421261    0.517900   -0.269754    11.00000    0.02794    0.02035 =
         0.02210   -0.00123    0.00867    0.00242
AFIX  23
H24A  2    0.428779    0.543328   -0.185503    11.00000   -1.20000
H24B  2    0.374445    0.663070   -0.316713    11.00000   -1.20000
AFIX   0
C25   1    0.360018    0.259250   -0.315710    11.00000    0.02303    0.02332 =
         0.02031    0.00149    0.00969   -0.00030
AFIX  23
H25A  2    0.369480    0.136293   -0.249939    11.00000   -1.20000
H25B  2    0.272381    0.282375   -0.359531    11.00000   -1.20000
AFIX   0
N21   3    0.425434    0.171518   -0.394019    11.00000    0.02380    0.02177 =
         0.02240   -0.00457    0.00923   -0.00538
AFIX  43
H21   2    0.398284    0.048822   -0.446901    11.00000    0.02573
AFIX   0
O22   4    0.602044    0.241105   -0.432829    11.00000    0.02890    0.03034 =
         0.03341   -0.01018    0.01699   -0.00761
HKLF    4
 
REM  06skc0081p21n in P2(1)/n
REM R1 =  0.0531 for   1239 Fo > 4sig(Fo)  and  0.0717 for all   1553 data
REM     94 parameters refined using      0 restraints
 
END
 
WGHT      0.0062      0.8037
REM Highest difference peak  0.351,  deepest hole -0.246,  1-sigma level  0.054
Q1    1   0.5196 -0.1289  0.0080  11.00000  0.05    0.35
Q2    1   0.3970  0.3879 -0.2817  11.00000  0.05    0.28
Q3    1   0.2960  0.4630  0.0863  11.00000  0.05    0.22
Q4    1   0.4560 -0.2917  0.0153  11.00000  0.05    0.20
Q5    1   0.4014  0.5722 -0.2158  11.00000  0.05    0.19
Q6    1   0.3331 -0.1044 -0.4773  11.00000  0.05    0.19
Q7    1   0.2348  0.0609 -0.3153  11.00000  0.05    0.19
Q8    1   0.4794  0.5152 -0.2689  11.00000  0.05    0.19
Q9    1   0.6435  0.1786 -0.3634  11.00000  0.05    0.18
Q10   1   0.3192  0.4932  0.0008  11.00000  0.05    0.18