TITL 04src0160 in P2(1)/c
CELL  0.71073   4.9767  11.5866   7.0206   90.000   90.589   90.000
ZERR     2.00   0.0002   0.0005   0.0003    0.000    0.003    0.000
LATT   1
SYMM  - X, 1/2 + Y, 1/2 - Z
SFAC  C    H    N    CL   RH
UNIT  8    12   4    4    2
MERG   2
FMAP   2
PLAN   10
OMIT -3 55
TEMP -153
SIZE 0.4 0.12 0.1
ACTA
BOND
L.S.   10
WGHT    0.035000    0.944800
EXTI    0.060012
FVAR       1.27051
C1    1    0.423082   -0.110068    0.272744    11.00000    0.01978    0.01581 =
         0.01833   -0.00123   -0.00149   -0.00063
RH1   5    0.000000    0.000000    0.000000    10.50000    0.01272    0.01088 =
         0.01536    0.00209   -0.00250   -0.00067
CL1   4   -0.125802    0.122739    0.238513    11.00000    0.02349    0.02082 =
         0.02344   -0.00264   -0.00202    0.00221
N1    3    0.268900   -0.070067    0.171925    11.00000    0.01990    0.01754 =
         0.02344    0.00015   -0.00161   -0.00152
C2    1    0.620163   -0.160925    0.401037    11.00000    0.02042    0.02793 =
         0.02413    0.00497   -0.00128    0.00441
AFIX  33
H2A   2    0.722377   -0.220068    0.333165    11.00000   -1.50000
H2B   2    0.528337   -0.196248    0.509225    11.00000   -1.50000
H2C   2    0.742981   -0.100832    0.447433    11.00000   -1.50000
HKLF    4
 
REM  04src0160 in P2(1)/c
REM R1 =  0.0240 for    901 Fo > 4sig(Fo)  and  0.0277 for all    919 data
REM     44 parameters refined using      0 restraints
 
END
 
WGHT      0.0282      0.7426
REM Highest difference peak  1.073,  deepest hole -0.882,  1-sigma level  0.211
Q1    1   0.1228  0.1225  0.2484  11.00000  0.05    1.07
Q2    1   0.1282 -0.1173  0.2430  11.00000  0.05    1.03
Q3    1   0.1702  0.0077  0.0659  11.00000  0.05    0.53
Q4    1   0.2597  0.0662  0.1833  11.00000  0.05    0.53
Q5    1   0.9064 -0.0405  0.5962  11.00000  0.05    0.47
Q6    1   0.7606 -0.0009  0.5037  11.00000  0.05    0.46
Q7    1   0.1174 -0.0392  0.3966  11.00000  0.05    0.44
Q8    1   0.0213  0.1031  0.3656  11.00000  0.05    0.44
Q9    1   0.1595  0.0225  0.1558  11.00000  0.05    0.43
Q10   1   0.1676 -0.0332  0.1568  11.00000  0.05    0.39