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   0.54359   1.02949   0.15336  11.00000   0.03092   0.02290 =
       0.04511   0.00297   0.00806  -0.00171
H1    2   0.39435   0.93058   0.15657  11.00000   0.02102
C2    1   0.62195   1.22442   0.19707  11.00000   0.04135   0.03111 =
       0.04105  -0.00095   0.00877   0.00440
H2    2   0.52101   1.25977   0.22982  11.00000   0.05403
C3    1   0.82657   1.37827   0.19105  11.00000   0.03967   0.02562 =
       0.04542  -0.00266   0.00004   0.00318
H3    2   0.88472   1.50916   0.22135  11.00000   0.04978
C4    1   0.95760   1.33994   0.14176  11.00000   0.03124   0.02289 =
       0.05555   0.00105   0.00665  -0.00092
H4    2   1.09988   1.45115   0.13941  11.00000   0.02710
C5    1   0.88280   1.14578   0.09791  11.00000   0.02902   0.02597 =
       0.04801   0.00008   0.00919  -0.00035
H5    2   0.98075   1.10536   0.06485  11.00000   0.02327
C6    1   0.67636   0.98973   0.10391  11.00000   0.02967   0.02197 =
       0.03940   0.00296   0.00460   0.00173
C7    1   0.59532   0.78065   0.05727  11.00000   0.03156   0.01882 =
       0.04065   0.00329   0.00662   0.00129
O1    3   0.71683   0.74401   0.01320  11.00000   0.04073   0.03068 =
       0.04365  -0.00314   0.01424  -0.00597
O2    3   0.40269   0.64380   0.06543  11.00000   0.03599   0.02972 =
       0.04977  -0.00277   0.01155  -0.00660
H2O   2   0.36286   0.50925   0.04289  11.00000   0.17148

HKLF 4


END 

