TITL marc in C2/c
CELL 0.71073 24.4446 7.2407 17.6572 90.000 101.424 90.000
ZERR 8.00 0.0074 0.0023 0.0054 0.000 0.004 0.000
LATT 7
SYMM -x, y, -z+1/2
SFAC C  H  O
UNIT 136  160  32
L.S. 10
ACTA 50
BOND $H
FMAP 2
PLAN -4
OMIT  2 0 0
OMIT  -9 1 2
SIZE 0.440 0.557 0.600
HTAB
EQIV $1 -x, -y+1, -z+2
HTAB O4 O3_$1

CONF
TEMP -73.000
WGHT    0.070600    1.502100
FVAR       0.15655
O1    3    0.203089    0.558741    0.915318    11.00000    0.02235    0.03864 =
         0.05117   -0.00473    0.00917    0.00576
O2    3    0.114873    0.556560    0.848076    11.00000    0.02553    0.02765 =
         0.02465   -0.00341    0.00772    0.00037
O3    3    0.064890    0.515418    1.000765    11.00000    0.02650    0.02898 =
         0.04486    0.01267    0.01436   -0.00133
O4    3   -0.022554    0.770459    0.927592    11.00000    0.01754    0.03401 =
         0.03783    0.00959    0.00684   -0.00056
AFIX  83
H4A   2   -0.028337    0.676840    0.952983    11.00000   -1.50000
AFIX   0
C1    1    0.121210    0.934103    0.931370    11.00000    0.02148    0.02038 =
         0.01946    0.00113    0.00571   -0.00133
C2    1    0.132227    0.729225    0.964655    11.00000    0.01717    0.02252 =
         0.02002    0.00321    0.00461   -0.00111
C3    1    0.074098    0.659723    0.969448    11.00000    0.02053    0.02373 =
         0.02026   -0.00037    0.00709   -0.00206
C4    1    0.033139    0.794577    0.933804    11.00000    0.01757    0.02662 =
         0.02032    0.00011    0.00570    0.00056
C5    1    0.057749    0.944529    0.910779    11.00000    0.02210    0.02495 =
         0.01972    0.00009    0.00708    0.00217
C6    1    0.119392    0.935609    0.785931    11.00000    0.03508    0.02753 =
         0.02633    0.00281    0.01005    0.00028
AFIX  43
H6A   2    0.081375    0.898717    0.777647    11.00000   -1.20000
AFIX   0
C7    1    0.144985    0.957305    0.722848    11.00000    0.05394    0.04096 =
         0.02535    0.00687    0.01459    0.00853
AFIX  43
H7A   2    0.124502    0.934633    0.672113    11.00000   -1.20000
AFIX   0
C8    1    0.200154    1.011778    0.733826    11.00000    0.04968    0.05320 =
         0.03897    0.02062    0.02939    0.01730
AFIX  43
H8A   2    0.217724    1.027238    0.690831    11.00000   -1.20000
AFIX   0
C9    1    0.229539    1.043565    0.807954    11.00000    0.02972    0.05722 =
         0.04656    0.02155    0.01957    0.00883
AFIX  43
H9A   2    0.267543    1.080444    0.815822    11.00000   -1.20000
AFIX   0
C10   1    0.204019    1.022092    0.871159    11.00000    0.02471    0.03805 =
         0.03418    0.01203    0.01035    0.00379
AFIX  43
H10   2    0.224704    1.045273    0.921736    11.00000   -1.20000
AFIX   0
C11   1    0.148401    0.966909    0.861070    11.00000    0.02551    0.01993 =
         0.02468    0.00492    0.01070    0.00289
C12   1    0.141005    1.081703    0.993728    11.00000    0.03428    0.02827 =
         0.02988   -0.00699    0.00903   -0.00587
AFIX 137
H12A  2    0.134460    1.204938    0.970774    11.00000   -1.50000
H12B  2    0.180953    1.065472    1.014559    11.00000   -1.50000
H12C  2    0.120183    1.068506    1.035482    11.00000   -1.50000
AFIX   0
C13   1    0.155110    0.605495    0.907705    11.00000    0.02092    0.01897 =
         0.02779    0.00456    0.00717   -0.00170
C14   1    0.133029    0.462585    0.784372    11.00000    0.04657    0.03105 =
         0.03180   -0.00565    0.01773    0.00352
AFIX  23
H14A  2    0.147586    0.338273    0.800804    11.00000   -1.20000
H14B  2    0.163075    0.533888    0.767584    11.00000   -1.20000
AFIX   0
C15   1    0.083540    0.447039    0.719479    11.00000    0.06443    0.04407 =
         0.02950   -0.00768    0.00885   -0.00286
AFIX 137
H15A  2    0.054167    0.375737    0.736658    11.00000   -1.50000
H15B  2    0.094535    0.384410    0.675608    11.00000   -1.50000
H15C  2    0.069514    0.570792    0.703679    11.00000   -1.50000
AFIX   0
C16   1    0.170655    0.712094    1.044046    11.00000    0.02678    0.03775 =
         0.02490    0.00603   -0.00156   -0.00289
AFIX 137
H16A  2    0.155319    0.784338    1.081908    11.00000   -1.50000
H16B  2    0.207829    0.758868    1.041278    11.00000   -1.50000
H16C  2    0.173431    0.582104    1.059801    11.00000   -1.50000
AFIX   0
C17   1    0.026821    1.112982    0.876242    11.00000    0.03260    0.02898 =
         0.03769    0.00783    0.00951    0.00724
AFIX 137
H17A  2   -0.012921    1.083690    0.860065    11.00000   -1.50000
H17B  2    0.041678    1.153241    0.831312    11.00000   -1.50000
H17C  2    0.031492    1.212107    0.914778    11.00000   -1.50000
 
AFIX   0
HKLF 4 1 1 0 0 0 1 0 0 0 1
 
REM  marc in C2/c
REM R1 =  0.0451 for    2872 Fo > 4sig(Fo)  and  0.0551 for all    3528 data
REM    194 parameters refined using      0 restraints
 
END  
     
WGHT      0.0668      1.6566 

REM Instructions for potential hydrogen bonds
EQIV $1 -x, -y+1, -z+2
HTAB O4 O3_$1

REM Highest difference peak  0.342,  deepest hole -0.276,  1-sigma level  0.046
Q1    1  -0.0028  1.1438  0.9044  11.00000  0.05    0.34
Q2    1   0.0898  0.9359  0.9178  11.00000  0.05    0.33
Q3    1   0.1051  0.6883  0.9684  11.00000  0.05    0.31
Q4    1   0.0532  1.2122  0.8780  11.00000  0.05    0.30

