TITL 05src0044 in P2(1)/n
CELL  0.71073   6.2302   7.2368  13.1129   90.000   90.852   90.000
ZERR     4.00   0.0019   0.0011   0.0119    0.000    0.044    0.000
LATT   1
SYMM  1/2 - X, 1/2 + Y, 1/2 - Z
SFAC  C    H    N    O
UNIT  20   16   16   12
MERG   2
OMIT    -3.00  55.00
OMIT     0   0   2
OMIT    -1   2   1
OMIT     1   2   2
OMIT    -1   2   6
OMIT    -1   2   4
OMIT     1   2   1
SHEL 7 0.77
EQIV $1 X-1/2, -Y+1/2, Z-1/2
EQIV $2 -X-1, -Y, -Z+1
EQIV $3 -X+1, -Y+1, -Z+1
EQIV $4 -X-1/2, Y+1/2, -Z+1/2
HTAB  N1 O2_$1
HTAB  N2 O1_$2
HTAB  N3 O3_$3
HTAB  N4 O1_$4
FMAP   2
PLAN    5
SIZE     0.02   0.07   0.10
ACTA
BOND   $H
L.S.  20
TEMP  -153.00
WGHT    0.050700    1.709000
EXTI    0.085136
FVAR       1.16746
MOLE    1
C1    1   -0.358117    0.111426    0.381509    11.00000    0.02015    0.02075 =
         0.01759    0.00094    0.00025    0.00131
C2    1   -0.051109    0.265115    0.364876    11.00000    0.01997    0.01655 =
         0.01669   -0.00202   -0.00083    0.00396
C3    1   -0.071969    0.217185    0.464991    11.00000    0.01857    0.01850 =
         0.01984   -0.00083   -0.00076   -0.00031
C4    1    0.085842    0.266121    0.538266    11.00000    0.02015    0.01672 =
         0.01952   -0.00132    0.00059    0.00134
C5    1    0.275227    0.420146    0.395405    11.00000    0.01852    0.01951 =
         0.02264   -0.00294   -0.00212    0.00166
N1    3   -0.226718    0.200432    0.313194    11.00000    0.01793    0.02092 =
         0.01573   -0.00120    0.00127    0.00043
N2    3   -0.264222    0.124571    0.475029    11.00000    0.01866    0.02156 =
         0.01811    0.00114    0.00067   -0.00042
N3    3    0.255320    0.363748    0.494081    11.00000    0.01658    0.01978 =
         0.02091   -0.00280   -0.00351   -0.00102
N4    3    0.114891    0.365181    0.328606    11.00000    0.01887    0.02350 =
         0.01772    0.00074   -0.00201   -0.00099
O1    4   -0.531816    0.032547    0.359744    11.00000    0.02054    0.02665 =
         0.01919   -0.00110    0.00083   -0.00284
O2    4    0.081867    0.231667    0.630246    11.00000    0.02541    0.02678 =
         0.01574   -0.00175   -0.00197    0.00053
O3    4    0.426424    0.515879    0.367586    11.00000    0.01999    0.02816 =
         0.02299   -0.00070   -0.00239   -0.00406
H1    2   -0.261076    0.223666    0.244435    11.00000    0.01984
H2    2   -0.306924    0.080298    0.535279    11.00000    0.02553
H3    2    0.358689    0.395480    0.544873    11.00000    0.03457
H4    2    0.127279    0.409483    0.270027    11.00000    0.03183
HKLF    4
 
REM  05src0044 in P2(1)/n
REM R1 =  0.0675 for   1159 Fo > 4sig(Fo)  and  0.0771 for all   1348 data
REM    126 parameters refined using      0 restraints
 
END
 
WGHT      0.0505      1.7115
REM Highest difference peak  0.380,  deepest hole -0.346,  1-sigma level  0.093
Q1    1  -0.0438  0.1871  0.6317  11.00000  0.05    0.38
Q2    1   0.4058  0.5205  0.2810  11.00000  0.05    0.36
Q3    1   0.2743  0.4223  0.2809  11.00000  0.05    0.31
Q4    1   0.4205  0.3669  0.3481  11.00000  0.05    0.28
Q5    1   0.4212  0.4817  0.4529  11.00000  0.05    0.28