TITL UDel2 in P2(1)/c
CELL 1.54178   5.4266   5.0403  21.6954  90.000  96.268  90.000
ZERR    4.00   0.0011   0.0010   0.0056   0.000   0.016   0.000
LATT  1
SYMM -X, 0.5+Y, 0.5-Z
SFAC C H O
UNIT 28 20 8
TEMP -173.150
SIZE 0.022 0.042 0.255
 
L.S. 4
BOND $H
FMAP 2
PLAN 5
ACTA
WGHT    0.119700    1.438300
FVAR       0.39249
C1    1    0.543586    1.029487    0.153359    11.00000    0.03092    0.02290 =
         0.04511    0.00297    0.00806   -0.00171
H1    2    0.394079    0.930404    0.156579    11.00000    0.02102
C2    1    0.621951    1.224423    0.197073    11.00000    0.04135    0.03111 =
         0.04105   -0.00095    0.00877    0.00440
H2    2    0.519478    1.260303    0.230322    11.00000    0.05403
C3    1    0.826567    1.378274    0.191048    11.00000    0.03967    0.02562 =
         0.04542   -0.00266    0.00004    0.00318
H3    2    0.885344    1.510572    0.221674    11.00000    0.04978
C4    1    0.957600    1.339939    0.141760    11.00000    0.03124    0.02289 =
         0.05555    0.00105    0.00665   -0.00092
H4    2    1.107249    1.456910    0.139285    11.00000    0.02710
C5    1    0.882798    1.145777    0.097905    11.00000    0.02902    0.02597 =
         0.04801    0.00008    0.00919   -0.00035
H5    2    0.985634    1.103344    0.063204    11.00000    0.02327
C6    1    0.676358    0.989730    0.103907    11.00000    0.02967    0.02197 =
         0.03940    0.00296    0.00460    0.00173
C7    1    0.595321    0.780649    0.057275    11.00000    0.03156    0.01882 =
         0.04065    0.00329    0.00662    0.00129
O1    3    0.716833    0.744013    0.013200    11.00000    0.04073    0.03068 =
         0.04365   -0.00314    0.01424   -0.00597
O2    3    0.402693    0.643799    0.065427    11.00000    0.03599    0.02972 =
         0.04977   -0.00277    0.01155   -0.00660
H2O   2    0.336837    0.421351    0.028173    11.00000    0.17148
 
HKLF 4
 
REM  UDel2 in P2(1)/c
REM R1 =  0.0838 for    789 Fo > 4sig(Fo)  and  0.0967 for all   1001 data
REM    106 parameters refined using      0 restraints
 
END  
     
WGHT      0.1016      1.7911 
REM Highest difference peak  0.410,  deepest hole -0.288,  1-sigma level  0.081
Q1    1   0.7487  0.7364  0.0606  11.00000  0.05    0.41
Q2    1   0.5605  0.7800 -0.0017  11.00000  0.05    0.32
Q3    1   0.2605  0.7277  0.0599  11.00000  0.05    0.32
Q4    1   0.2844  0.2681  0.0359  11.00000  0.05    0.31
Q5    1   0.5216  1.0419  0.1008  11.00000  0.05    0.30