TITL 2008lsh038 in Pna2(1)
CELL  0.71073  10.5129  17.0435   4.0675   90.000   90.000   90.000
ZERR     4.00   0.0004   0.0004   0.0001    0.000    0.000    0.000
LATT  -1
SYMM  - X, - Y, 1/2 + Z
SYMM  1/2 + X, 1/2 - Y,   Z
SYMM  1/2 - X, 1/2 + Y, 1/2 + Z
SFAC  C    H    N    O
UNIT  32   36   4    8
MERG   2
OMIT    -3.00  55.00
FMAP   2
PLAN    5
ACTA
EQIV $1 -x+2, -y+1, z+1/2
EQIV $2 -x+3/2, y+1/2, z-1/2
HTAB  N1   O2_$1
HTAB  O2   O1_$2
HTAB
SIZE 0.4 0.14 0.06
BOND   $H
L.S.   6
TEMP  -153.00
WGHT    0.025700    0.216600
FVAR       2.11537
C1    1    0.809603    0.404644    0.266921    11.00000    0.01819    0.01661 =
         0.01890    0.00143    0.00409    0.00129
C2    1    0.694997    0.391004    0.103975    11.00000    0.02057    0.01639 =
         0.02266   -0.00186    0.00103   -0.00294
AFIX  43
H2    2    0.659193    0.339860    0.096211    11.00000   -1.20000
AFIX   0
C3    1    0.634365    0.453844   -0.046700    11.00000    0.01734    0.02325 =
         0.02298   -0.00079   -0.00174   -0.00001
AFIX  43
H3    2    0.556074    0.444966   -0.157242    11.00000   -1.20000
AFIX   0
C4    1    0.684364    0.529106   -0.041056    11.00000    0.02043    0.01885 =
         0.02322    0.00256    0.00152    0.00348
AFIX  43
H4    2    0.641218    0.571198   -0.145974    11.00000   -1.20000
AFIX   0
C5    1    0.799557    0.541792    0.122167    11.00000    0.01833    0.01536 =
         0.02299    0.00093    0.00456    0.00023
C6    1    0.861028    0.480101    0.274807    11.00000    0.01641    0.01780 =
         0.01964    0.00087    0.00111   -0.00026
AFIX  43
H6    2    0.939081    0.489140    0.386242    11.00000   -1.20000
AFIX   0
C7    1    0.849891    0.271455    0.499069    11.00000    0.01962    0.01609 =
         0.02258    0.00131    0.00473    0.00081
C8    1    0.946205    0.227074    0.700652    11.00000    0.02653    0.01732 =
         0.02736    0.00382    0.00079    0.00074
AFIX 137
H8A   2    0.902027    0.191861    0.853103    11.00000   -1.50000
H8B   2    0.998360    0.264266    0.825519    11.00000   -1.50000
H8C   2    1.000879    0.196224    0.554463    11.00000   -1.50000
AFIX   0
N1    3    0.881010    0.346585    0.434067    11.00000    0.01740    0.01517 =
         0.02178    0.00163   -0.00049   -0.00096
O1    4    0.751530    0.240053    0.397490    11.00000    0.02343    0.01699 =
         0.03966    0.00545   -0.00233   -0.00412
O2    4    0.857175    0.613508    0.137272    11.00000    0.02040    0.01377 =
         0.04147    0.00490   -0.00157   -0.00011
H1N   2    0.955552    0.361767    0.516529    11.00000    0.02257
H2O   2    0.809083    0.651700    0.049933    11.00000    0.04607
HKLF    4  1.0  0.00  1.00  0.00  0.00  0.00  1.00  1.00  0.00  0.00
 
REM  2008lsh038 in Pna2(1)
REM R1 =  0.0306 for   1497 Fo > 4sig(Fo)  and  0.0322 for all   1555 data
REM    109 parameters refined using      1 restraints
 
END
 
WGHT      0.0239      0.2138
REM Highest difference peak  0.170,  deepest hole -0.177,  1-sigma level  0.035
Q1    1   0.7262  0.5413  0.1182  11.00000  0.05    0.17
Q2    1   0.8114  0.5143  0.2538  11.00000  0.05    0.15
Q3    1   0.8406  0.4420  0.2315  11.00000  0.05    0.15
Q4    1   0.7398  0.4057  0.2644  11.00000  0.05    0.14
Q5    1   0.8465  0.5046  0.1160  11.00000  0.05    0.14