TITL 07rc0001 in P-1
CELL  0.71073   5.1231   8.7759   9.2683   62.246   75.259   82.642
ZERR     2.00   0.0002   0.0003   0.0003    0.002    0.002    0.002
LATT   1
SFAC  C    H    N    O
UNIT  14   10   2    10
MERG   2
OMIT    -3.00  55.00
OMIT     2   4   0
SHEL 7 0.77
EQIV $1 -X+1, -Y, -Z-1
HTAB O1 O2
HTAB O3 O2_$1
FMAP   2
PLAN    5
SIZE     0.11   0.24   0.28
ACTA
BOND $H
L.S.   9
TEMP  -153.00
WGHT    0.060700    0.101200
EXTI    0.067888
FVAR       2.51800
C1    1    0.063563    0.207391   -0.304106    11.00000    0.01425    0.01397 =
         0.01405   -0.00746   -0.00229    0.00121
C2    1   -0.147072    0.309703   -0.376142    11.00000    0.01555    0.01683 =
         0.01288   -0.00622   -0.00334   -0.00123
C3    1   -0.318171    0.402118   -0.299111    11.00000    0.01323    0.01927 =
         0.01781   -0.00817   -0.00479    0.00385
AFIX  43
H3    2   -0.460577    0.471170   -0.347763    11.00000   -1.20000
AFIX   0
C4    1   -0.280411    0.393055   -0.153645    11.00000    0.01532    0.01831 =
         0.01742   -0.01035   -0.00141    0.00253
AFIX  43
H4    2   -0.394981    0.456122   -0.101817    11.00000   -1.20000
AFIX   0
C5    1   -0.071721    0.290067   -0.083195    11.00000    0.01718    0.01646 =
         0.01183   -0.00680   -0.00278   -0.00071
C6    1    0.099930    0.197590   -0.155362    11.00000    0.01481    0.01364 =
         0.01426   -0.00548   -0.00398    0.00181
AFIX  43
H6    2    0.240637    0.128329   -0.104887    11.00000   -1.20000
AFIX   0
C7    1    0.248401    0.112102   -0.385253    11.00000    0.01457    0.01503 =
         0.01507   -0.00699   -0.00362    0.00046
N1    3   -0.031496    0.279500    0.071893    11.00000    0.01912    0.01748 =
         0.01471   -0.00846   -0.00257   -0.00005
O1    4   -0.197377    0.325946   -0.518389    11.00000    0.01858    0.02540 =
         0.01592   -0.01234   -0.00743    0.00609
AFIX  83
H1    2   -0.085390    0.266213   -0.554623    11.00000   -1.50000
AFIX   0
O2    4    0.236424    0.128915   -0.523615    11.00000    0.02208    0.02569 =
         0.01678   -0.01416   -0.00676    0.00694
O3    4    0.421373    0.010296   -0.298796    11.00000    0.01911    0.02049 =
         0.01691   -0.01117   -0.00602    0.00887
AFIX  83
H3A   2    0.519604   -0.039437   -0.352075    11.00000   -1.50000
AFIX   0
O4    4   -0.189710    0.358486    0.138446    11.00000    0.02714    0.02599 =
         0.01916   -0.01632   -0.00249    0.00383
O5    4    0.156943    0.191222    0.129756    11.00000    0.02806    0.03435 =
         0.02125   -0.01593   -0.01310    0.00980
HKLF    4
 
REM  07rc0001 in P-1
REM R1 =  0.0388 for   1445 Fo > 4sig(Fo)  and  0.0443 for all   1635 data
REM    119 parameters refined using      0 restraints
 
END
 
WGHT      0.0599      0.1035
REM Highest difference peak  0.335,  deepest hole -0.318,  1-sigma level  0.055
Q1    1   0.1480  0.1777 -0.3405  11.00000  0.05    0.30
Q2    1  -0.2144  0.3156 -0.1049  11.00000  0.05    0.27
Q3    1  -0.0401  0.2606 -0.3403  11.00000  0.05    0.27
Q4    1   0.0041  0.2532 -0.1160  11.00000  0.05    0.23
Q5    1  -0.2380  0.4230 -0.2509  11.00000  0.05    0.22