TITL 06skc0061p21c in P2(1)/c
CELL  0.71073  10.7285   7.7897   8.8064   90.000  106.793   90.000
ZERR     4.00   0.0004   0.0003   0.0003    0.000    0.002    0.000
LATT   1
SYMM  - X, 1/2 + Y, 1/2 - Z
SFAC  C    H    N    O
UNIT  24   44   4    12
MERG   2
OMIT    -3.00  55.00
OMIT     1   0   0
OMIT    -2   1   1
OMIT     0   2   0
OMIT    -3   1   7
OMIT    -4   1   5
OMIT    -6   0   6
SHEL   7   0.77
HTAB  N21 O1A
HTAB  N21 O1B
EQIV_$1   x, -y+3/2, z+1/2
HTAB  N21 O1B_$1
FMAP   2
PLAN    5
SIZE     0.21   0.28   0.39
ACTA
BOND   $H
EQIV_$2 -x+1, -y+2, -z+1
MPLA  C1  O1A  O1B
MPLA  C1_$2  O1A_$2  O1B_$2
L.S.   8
TEMP  -153.00
WGHT    0.055600    0.103500
EXTI    0.040345
FVAR       1.52172
MOLE    1
C1    1    0.628258    0.940089    0.699030    11.00000    0.01704    0.01895 =
         0.01660    0.00084    0.00359   -0.00199
C2    1    0.547183    0.943769    0.528347    11.00000    0.02054    0.02206 =
         0.01462   -0.00112    0.00405   -0.00049
AFIX  43
H2    2    0.564605    0.861215    0.457720    11.00000    0.03541
AFIX   0
O1A   4    0.597058    1.037001    0.796241    11.00000    0.02251    0.02721 =
         0.01516   -0.00212    0.00237    0.00370
O1B   4    0.724639    0.839486    0.735337    11.00000    0.02209    0.02644 =
         0.02205   -0.00286   -0.00066    0.00658
MOLE    2
C22   1    0.699444    1.086601    1.190576    11.00000    0.02172    0.02522 =
         0.02236   -0.00139    0.00836    0.00162
AFIX  23
H22A  2    0.611163    1.054715    1.194734    11.00000   -1.20000
H22B  2    0.694702    1.202118    1.142363    11.00000   -1.20000
AFIX   0
C23   1    0.792233    1.089640    1.356465    11.00000    0.02752    0.02905 =
         0.02179   -0.00569    0.00979   -0.00503
AFIX  23
H23A  2    0.762378    1.175773    1.420928    11.00000   -1.20000
H23B  2    0.792368    0.975884    1.406640    11.00000   -1.20000
AFIX   0
C25   1    0.968089    0.998623    1.271351    11.00000    0.01929    0.03050 =
         0.02264    0.00052    0.00338   -0.00080
AFIX  23
H25A  2    0.967017    0.887299    1.325192    11.00000   -1.20000
H25B  2    1.059158    1.023835    1.274099    11.00000   -1.20000
AFIX   0
C26   1    0.884660    0.986070    1.100739    11.00000    0.01992    0.02515 =
         0.01935    0.00127    0.00790    0.00040
AFIX  23
H26A  2    0.893607    1.092737    1.043666    11.00000   -1.20000
H26B  2    0.915081    0.889011    1.048137    11.00000   -1.20000
AFIX   0
N21   3    0.745716    0.959823    1.092360    11.00000    0.01877    0.02254 =
         0.01558    0.00063    0.00417   -0.00067
AFIX  23
H21A  2    0.735130    0.850720    1.126684    11.00000    0.03624
H21B  2    0.695622    0.969093    0.988513    11.00000    0.03932
AFIX   0
O24   4    0.921180    1.130928    1.353670    11.00000    0.02623    0.03092 =
         0.02357   -0.00706    0.00443   -0.00833
HKLF    4
 
REM  06skc0061p21c in P2(1)/c
REM R1 =  0.0407 for    915 Fo > 4sig(Fo)  and  0.0606 for all   1184 data
REM     95 parameters refined using      0 restraints
 
END
 
WGHT      0.0553      0.1047
REM Highest difference peak  0.171,  deepest hole -0.172,  1-sigma level  0.038
Q1    1   0.5783  0.9498  0.6038  11.00000  0.05    0.17
Q2    1   0.4753  0.9566  0.5132  11.00000  0.05    0.17
Q3    1   0.5585  0.9216  0.3210  11.00000  0.05    0.15
Q4    1   0.7554  1.0808  1.2668  11.00000  0.05    0.13
Q5    1   0.9055  1.1388  1.2570  11.00000  0.05    0.13