TITL 03SRC173 in P-1
CELL  0.71073   6.8220   8.2332   8.7991   64.287   75.322   77.259
ZERR     1.00   0.0002   0.0002   0.0003    0.001    0.001    0.002
LATT   1
SFAC  C    H    O
UNIT  8    14   3
MERG   2
FMAP   2
PLAN    2
ACTA
BOND $H
TEMP -153
L.S.  10
WGHT    0.090900    0.017500
FVAR       4.20879
C1    1    0.308340    0.237288    0.903879    10.50000    0.02414    0.01964 =
         0.01512   -0.00612   -0.00061   -0.00514
AFIX  13
H1    2    0.319038    0.102408    0.968921    10.50000   -1.20000
AFIX   0
C2    1    0.395169    0.318794    0.993561    10.50000    0.03914    0.03278 =
         0.01953   -0.01201   -0.00205   -0.01251
AFIX  33
H2A   2    0.538138    0.266745    0.999852    10.50000   -1.50000
H2B   2    0.316255    0.291568    1.109726    10.50000   -1.50000
H2C   2    0.387276    0.450789    0.929111    10.50000   -1.50000
AFIX   0
C3    1    0.085474    0.313053    0.888521    10.50000    0.02343    0.02440 =
         0.02094   -0.00996    0.00343   -0.00136
AFIX  23
H3A   2    0.071696    0.447513    0.836671    10.50000   -1.20000
H3B   2   -0.000299    0.274371    1.004289    10.50000   -1.20000
AFIX   0
C4    1    0.010022    0.246890    0.778403    10.50000    0.01597    0.03064 =
         0.02569   -0.01064   -0.00112   -0.00066
AFIX  23
H4A   2    0.001804    0.114703    0.838973    10.50000   -1.20000
H4B   2   -0.128293    0.309768    0.758064    10.50000   -1.20000
AFIX   0
C5    1    0.156946    0.285934    0.607325    10.50000    0.01547    0.02646 =
         0.02226   -0.01110   -0.00432    0.00111
AFIX  23
H5A   2    0.115637    0.232754    0.540404    10.50000   -1.20000
H5B   2    0.151351    0.418875    0.540310    10.50000   -1.20000
AFIX   0
C6    1    0.374331    0.204897    0.637987    10.50000    0.01608    0.01569 =
         0.01770   -0.00796   -0.00354   -0.00067
AFIX  13
H6    2    0.380548    0.070000    0.701325    10.50000   -1.20000
AFIX   0
C7    1    0.526288    0.249038    0.470859    10.50000    0.01721    0.01827 =
         0.01735   -0.00775   -0.00299    0.00006
AFIX  23
H7A   2    0.469624    0.228426    0.388559    10.50000   -1.20000
H7B   2    0.542427    0.379601    0.422363    10.50000   -1.20000
AFIX   0
C8    1    0.733660    0.139397    0.487534    10.50000    0.01678    0.01688 =
         0.01782   -0.00868   -0.00133   -0.00219
O1    3    0.435053    0.278919    0.736578    10.50000    0.01892    0.02034 =
         0.01652   -0.00906   -0.00150   -0.00429
O2    3    0.773833    0.011717    0.619012    10.50000    0.01790    0.02338 =
         0.01901   -0.00495   -0.00022    0.00202
O3    3    0.867493    0.191978    0.343165    10.50000    0.01735    0.02583 =
         0.01884   -0.00491    0.00035    0.00278
AFIX 147
H3    2    0.979266    0.124784    0.357556    10.50000   -1.50000
HKLF    4
 
REM  03SRC173 in P-1
REM R1 =  0.0570 for   1704 Fo > 4sig(Fo)  and  0.0660 for all   1957 data
REM    101 parameters refined using      0 restraints
 
END
 
WGHT      0.0901      0.0168
REM Highest difference peak  0.343,  deepest hole -0.416,  1-sigma level  0.136
Q1    1   0.4153 -0.0300  0.9650  11.00000  0.05    0.34
Q2    1   0.1670  0.5072  0.5469  11.00000  0.05    0.34