
    marc003.res created by SHELXL-2014/7

 
TITL marc003 in P2(1)/c
CELL 0.71073  17.27970   6.93830  21.12070  90.0000 104.0129  90.0000
ZERR    4.00   0.00260   0.00110   0.00330   0.0000   0.0024   0.0000
LATT 1
SYMM -X, 1/2+Y, 1/2-Z
SFAC C  H  O
UNIT 112  120  28
OMIT  1 0 0
ACTA
CONF
L.S. 10
BOND $H
FMAP 2
PLAN 20
SIZE 0.287 0.31 0.322
TEMP -73.150
HTAB
EADP C12 C12'
EADP C22 C22'
EADP C21 C21'
SADI O6 C12 O6 C12'
SADI C21 C22 C21' C22'
SADI O5 C21 O5 C21'
SADI O5 C22 O5 C22'
 
EQIV $1 x, y+1, z
EQIV $2 -x+1, y+1/2, -z+3/2
HTAB O1 O7_$2
EQIV $3 x, y-1, z
HTAB O2 O4_$3
EQIV $4 -x+1, -y+1, -z+1
HTAB O3 O4_$4
 
WGHT    0.034800
FVAR       0.38034   0.72301   0.64934
C1    1    0.302103    0.342262    0.577165    11.00000    0.02543    0.02342 =
         0.02796   -0.00377    0.00194   -0.00243
C2    1    0.366001    0.217347    0.555426    11.00000    0.02597    0.02504 =
         0.02740   -0.00562    0.00060   -0.00274
C3    1    0.399547    0.361282    0.513297    11.00000    0.02741    0.03078 =
         0.03048   -0.00073    0.00768    0.00286
AFIX  13
H3A   2    0.433094    0.461697    0.541025    11.00000   -1.20000
AFIX   0
C4    1    0.324220    0.449144    0.470743    11.00000    0.02777    0.02838 =
         0.02739    0.00037    0.00299    0.00023
AFIX  13
H4    2    0.300881    0.355643    0.435215    11.00000   -1.20000
AFIX   0
C5    1    0.265309    0.470492    0.515895    11.00000    0.02621    0.02607 =
         0.03013   -0.00128    0.00449    0.00065
AFIX  13
H5    2    0.269803    0.607048    0.531503    11.00000   -1.20000
AFIX   0
C6    1    0.197183    0.349730    0.639725    11.00000    0.03426    0.02465 =
         0.03835   -0.00102    0.00854    0.00026
AFIX  43
H6    2    0.204239    0.485585    0.640976    11.00000   -1.20000
AFIX   0
C7    1    0.142753    0.270524    0.670703    11.00000    0.03190    0.03374 =
         0.03966   -0.00484    0.01280    0.00075
AFIX  43
H7    2    0.113096    0.351200    0.692515    11.00000   -1.20000
AFIX   0
C8    1    0.131851    0.073498    0.669690    11.00000    0.03228    0.03717 =
         0.03999   -0.00046    0.01075   -0.00699
C9    1    0.174760   -0.039247    0.636499    11.00000    0.04399    0.02785 =
         0.06462   -0.00713    0.02213   -0.00880
AFIX  43
H9    2    0.167126   -0.174920    0.634927    11.00000   -1.20000
AFIX   0
C10   1    0.228427    0.041821    0.605649    11.00000    0.03820    0.02889 =
         0.05043   -0.01027    0.01807   -0.00475
AFIX  43
H10   2    0.256999   -0.038910    0.582929    11.00000   -1.20000
AFIX   0
C11   1    0.241659    0.239964    0.607095    11.00000    0.02507    0.02634 =
         0.02526   -0.00161    0.00093   -0.00063
PART 1
C12   1    0.035983    0.092183    0.734739    21.00000    0.08366    0.06210 =
         0.10654   -0.01190    0.07202   -0.01993
AFIX 137
H12A  2    0.072593    0.159711    0.770564    21.00000   -1.50000
H12B  2    0.000830    0.008076    0.752492    21.00000   -1.50000
H12C  2    0.003801    0.186579    0.705153    21.00000   -1.50000
AFIX   0
PART 2
C12'  1    0.070120    0.077128    0.757698   -21.00000    0.08366    0.06210 =
         0.10654   -0.01190    0.07202   -0.01993
AFIX 137
H12D  2    0.122272    0.115381    0.784799   -21.00000   -1.50000
H12E  2    0.043818   -0.009588    0.782581   -21.00000   -1.50000
H12F  2    0.037070    0.192031    0.744834   -21.00000   -1.50000
AFIX   0
PART  0
C13   1    0.490649    0.227007    0.649995    11.00000    0.02952    0.02277 =
         0.03682    0.00007    0.00465   -0.00043
AFIX  43
H13   2    0.490859    0.363547    0.646686    11.00000   -1.20000
AFIX   0
C14   1    0.551028    0.136547    0.695224    11.00000    0.02685    0.02875 =
         0.03344   -0.00489    0.00047   -0.00128
AFIX  43
H14   2    0.591128    0.210973    0.723470    11.00000   -1.20000
AFIX   0
C15   1    0.552958   -0.062472    0.699284    11.00000    0.02720    0.03052 =
         0.02443    0.00102    0.00375    0.00420
C16   1    0.491743   -0.169113    0.661126    11.00000    0.03917    0.02402 =
         0.03027    0.00134    0.00351    0.00009
AFIX  43
H16   2    0.491189   -0.305408    0.665290    11.00000   -1.20000
AFIX   0
C17   1    0.431102   -0.076169    0.616708    11.00000    0.02877    0.02775 =
         0.03006   -0.00145    0.00272   -0.00329
AFIX  43
H17   2    0.389279   -0.150913    0.590586    11.00000   -1.20000
AFIX   0
C18   1    0.429428    0.122657    0.609102    11.00000    0.02563    0.02515 =
         0.02762   -0.00171    0.00574    0.00060
C19   1    0.633080   -0.343718    0.733056    11.00000    0.04765    0.03596 =
         0.04478   -0.00210   -0.00339    0.01798
AFIX 137
H19A  2    0.593148   -0.421242    0.747498    11.00000   -1.50000
H19B  2    0.686472   -0.378008    0.758793    11.00000   -1.50000
H19C  2    0.629508   -0.368936    0.686782    11.00000   -1.50000
AFIX   0
C20   1    0.335953    0.638202    0.440073    11.00000    0.02905    0.03352 =
         0.02937   -0.00043    0.00768    0.00673
PART  1
C21   1    0.270195    0.869504    0.362052    31.00000    0.05170    0.04436 =
         0.04886    0.02106    0.00606    0.00322
AFIX  23
H21A  2    0.324336    0.916161    0.362044    31.00000   -1.20000
H21B  2    0.245833    0.960434    0.387735    31.00000   -1.20000
AFIX   0
C22   1    0.220320    0.854985    0.294036    31.00000    0.08536    0.08742 =
         0.05108    0.03299   -0.00861   -0.00643
AFIX 137
H22A  2    0.245267    0.765113    0.269159    31.00000   -1.50000
H22B  2    0.215794    0.982339    0.273398    31.00000   -1.50000
H22C  2    0.167072    0.807946    0.294784    31.00000   -1.50000
AFIX   0
PART 2
C21'  1    0.270594    0.860550    0.357399   -31.00000    0.05170    0.04436 =
         0.04886    0.02106    0.00606    0.00322
AFIX  23
H21C  2    0.306150    0.861202    0.327020   -31.00000   -1.20000
H21D  2    0.287128    0.965493    0.389595   -31.00000   -1.20000
AFIX   0
C22'  1    0.185297    0.886370    0.320711   -31.00000    0.08536    0.08742 =
         0.05108    0.03299   -0.00861   -0.00643
AFIX 137
H22D  2    0.171393    0.788420    0.286401   -31.00000   -1.50000
H22E  2    0.178286    1.014948    0.300941   -31.00000   -1.50000
H22F  2    0.150509    0.872604    0.350832   -31.00000   -1.50000
AFIX   0
PART  0
C23   1    0.126081    0.593082    0.472331    11.00000    0.03439    0.04737 =
         0.04395    0.00297    0.00493    0.00730
AFIX  43
H23   2    0.144234    0.715492    0.490015    11.00000   -1.20000
AFIX   0
C24   1    0.047098    0.570961    0.438793    11.00000    0.03700    0.07147 =
         0.05632    0.00565    0.00288    0.01404
AFIX  43
H24   2    0.011599    0.677524    0.433676    11.00000   -1.20000
AFIX   0
C25   1    0.020376    0.395735    0.413110    11.00000    0.02953    0.08614 =
         0.05161    0.00700   -0.00004   -0.00192
AFIX  43
H25   2   -0.033680    0.380683    0.389851    11.00000   -1.20000
AFIX   0
C26   1    0.071539    0.240992    0.420836    11.00000    0.03817    0.06179 =
         0.05103   -0.00164   -0.00252   -0.00978
AFIX  43
H26   2    0.052727    0.118922    0.403250    11.00000   -1.20000
AFIX   0
C27   1    0.150359    0.263196    0.454210    11.00000    0.03159    0.04637 =
         0.04650   -0.00160    0.00325   -0.00122
AFIX  43
H27   2    0.185487    0.155923    0.459231    11.00000   -1.20000
AFIX   0
C28   1    0.178889    0.440582    0.480531    11.00000    0.02854    0.04103 =
         0.02661    0.00358    0.00574    0.00086
 
O1    3    0.344840    0.481516    0.623385    11.00000    0.03488    0.02497 =
         0.02720   -0.00295    0.00265   -0.00390
AFIX 147
H1    2    0.356397    0.432630    0.660884    11.00000   -1.20000
AFIX   0
O2    3    0.323846    0.073828    0.511673    11.00000    0.02952    0.02887 =
         0.03155   -0.00906    0.00416    0.00062
AFIX 147
H2    2    0.354966    0.022210    0.491684    11.00000   -1.20000
AFIX   0
O3    3    0.442391    0.267961    0.472606    11.00000    0.03011    0.04679 =
         0.03817    0.00049    0.01049    0.00757
AFIX 147
H3    2    0.490538    0.257521    0.492599    11.00000   -1.20000
AFIX   0
O4    3    0.391049    0.748159    0.458867    11.00000    0.03317    0.03232 =
         0.04404    0.00170    0.00750   -0.00083
O5    3    0.274199    0.676186    0.390041    11.00000    0.03860    0.04993 =
         0.04331    0.01884   -0.00394   -0.00332
O6    3    0.080781   -0.021274    0.699762    11.00000    0.05883    0.04340 =
         0.06951   -0.00499    0.03859   -0.01373
O7    3    0.618547   -0.142301    0.742014    11.00000    0.03714    0.02967 =
         0.03317    0.00000   -0.00192    0.00649
HKLF 4
 
REM  marc003 in P2(1)/c
REM R1 =  0.0456 for    3068 Fo > 4sig(Fo)  and  0.0928 for all    5682 data
REM    335 parameters refined using      4 restraints
 
END  
     
WGHT      0.0350      0.0000 

REM Instructions for potential hydrogen bonds
HTAB C21' O2_$1
HTAB O1 O7_$2
HTAB O2 O4_$3
HTAB O3 O4_$4

REM Highest difference peak  0.183,  deepest hole -0.189,  1-sigma level  0.040
Q1    1   0.4023  0.1672  0.5822  11.00000  0.05    0.18
Q2    1   0.2734  0.2782  0.5925  11.00000  0.05    0.17
Q3    1   0.4442  0.0294  0.6013  11.00000  0.05    0.17
Q4    1   0.2023 -0.2066  0.6784  11.00000  0.05    0.17
Q5    1   0.3005  0.4642  0.4952  11.00000  0.05    0.16
Q6    1   0.3237  0.5547  0.4670  11.00000  0.05    0.16
Q7    1   0.3361  0.2729  0.5716  11.00000  0.05    0.16
Q8    1   0.0953  0.1821  0.7827  11.00000  0.05    0.16
Q9    1   0.2276  0.4664  0.4950  11.00000  0.05    0.15
Q10   1   0.2482  0.1466  0.6134  11.00000  0.05    0.15
Q11   1   0.1106  0.0444  0.6811  11.00000  0.05    0.15
Q12   1   0.2067  0.9425  0.3563  11.00000  0.05    0.15
Q13   1   0.5348 -0.0958  0.6647  11.00000  0.05    0.15
Q14   1   0.5075 -0.2965  0.6433  11.00000  0.05    0.14
Q15   1   0.4561  0.1690  0.6304  11.00000  0.05    0.14
Q16   1   0.2434  0.0251  0.5979  11.00000  0.05    0.14
Q17   1   0.2638  0.7861  0.3208  11.00000  0.05    0.14
Q18   1   0.3586  0.4330  0.4985  11.00000  0.05    0.14
Q19   1   0.2366  0.2750  0.6441  11.00000  0.05    0.14
Q20   1   0.5718  0.0332  0.6854  11.00000  0.05    0.14

