TITL 2009sjc0001 in P2(1)/c
CELL  0.71073   3.7477  10.0209  12.8933   90.000   91.718   90.000
ZERR     2.00   0.0001   0.0003   0.0003    0.000    0.002    0.000
LATT   1
SYMM  - X, 1/2 + Y, 1/2 - Z
SFAC  C    H    N
UNIT  24   12   8
MERG   2
OMIT    -3.00  55.00
FMAP   2
PLAN    5
SIZE     0.02   0.04   0.50
ACTA
BOND
L.S.   4
TEMP  -153.00
WGHT    0.091400    0.092300
EXTI    0.511395
FVAR       1.94450
C1    1    0.024585    0.441240    0.465401    11.00000    0.01661    0.01958 =
         0.01785    0.00080   -0.00036    0.00081
C2    1   -0.070000    0.312502    0.496647    11.00000    0.02212    0.02097 =
         0.02041    0.00145    0.00038   -0.00113
AFIX  43
H2    2   -0.164456    0.297948    0.563262    11.00000   -1.20000
AFIX   0
C3    1   -0.024195    0.206612    0.429262    11.00000    0.02696    0.01850 =
         0.02530    0.00092   -0.00071   -0.00128
AFIX  43
H3    2   -0.088955    0.118667    0.448772    11.00000   -1.20000
AFIX   0
C4    1    0.117912    0.230864    0.332660    11.00000    0.02509    0.02052 =
         0.02243   -0.00246   -0.00098    0.00172
AFIX  43
H4    2    0.152007    0.160729    0.284382    11.00000   -1.20000
AFIX   0
C5    1    0.208261    0.362176    0.309541    11.00000    0.01945    0.02168 =
         0.01809   -0.00019    0.00007    0.00232
C6    1    0.367879    0.393395    0.211202    11.00000    0.02250    0.02037 =
         0.02134   -0.00217   -0.00012    0.00281
N1    3    0.163495    0.467104    0.372639    11.00000    0.01845    0.02022 =
         0.01833   -0.00022    0.00064    0.00100
N2    3    0.501438    0.417300    0.134339    11.00000    0.03130    0.02653 =
         0.02382   -0.00113    0.00467    0.00310
HKLF    4
 
REM  2009sjc0001 in P2(1)/c
REM R1 =  0.0583 for   1025 Fo > 4sig(Fo)  and  0.0612 for all   1106 data
REM     74 parameters refined using      0 restraints
 
END
 
WGHT      0.0799      0.0969
REM Highest difference peak  0.403,  deepest hole -0.528,  1-sigma level  0.188
Q1    1   0.1114  0.0089  0.2891  11.00000  0.05    0.40
Q2    1  -0.1105  0.2578  0.2351  11.00000  0.05    0.38
Q3    1   0.9407  0.4667  0.1476  11.00000  0.05    0.38
Q4    1  -0.0513  0.1423  0.2085  11.00000  0.05    0.38
Q5    1  -0.0304  0.3017  0.6766  11.00000  0.05    0.37