TITL marc004a in C2/c
    marc004a.res
    created by SHELXL-2018/3 at 10:37:55 on 13-Jan-2020
CELL  1.54178  19.9030  11.3141  22.0976   90.000   90.020   90.000
ZERR    8.000   0.0008   0.0005   0.0009    0.000    0.002    0.000
LATT  7
SYMM -X, Y, 1/2-Z
SFAC C H O
UNIT 280 208 40
TEMP -173.160
SIZE 0.18 0.184 0.195
L.S. 20
BOND $H
LIST 4
FMAP 2
ACTA
OMIT    -1   3  27
OMIT  -4   0   4
OMIT  0 0 2
CONF
EADP_TOLU C1A C1B
EADP_TOLU C2A C2B
EADP_TOLU C3A C3B
EADP_TOLU C4A C4B
EADP_TOLU C5A C5B
EADP_TOLU C6A C6B
EADP_TOLU C7A C7B
PLAN 5

EQIV $1 -x+1/2, y+1/2, -z+1/2
HTAB O2 O4_$1
WGHT    0.054900    3.311600
FVAR       0.04783   0.89613
O1    3    0.333179    0.530693    0.179784    11.00000    0.02266    0.01590 =
         0.01710    0.00122   -0.00290   -0.00130
O2    3    0.264809    0.485579    0.261940    11.00000    0.01688    0.02035 =
         0.01902   -0.00138   -0.00209    0.00268
O3    3    0.245326    0.367408    0.147060    11.00000    0.02252    0.02139 =
         0.01924   -0.00107   -0.00677   -0.00075
O4    3    0.349644    0.103904    0.281952    11.00000    0.02596    0.01601 =
         0.03146    0.00270   -0.00682   -0.00253
O5    3    0.617012    0.233921    0.430524    11.00000    0.02175    0.02884 =
         0.02588    0.00252   -0.00783    0.00547
C1    1    0.315672    0.442698    0.223764    11.00000    0.01791    0.01566 =
         0.01675    0.00093   -0.00067    0.00078
C2    1    0.289672    0.336332    0.189767    11.00000    0.01706    0.02038 =
         0.01615   -0.00019   -0.00079   -0.00042
C3    1    0.305129    0.226273    0.207207    11.00000    0.02108    0.01765 =
         0.02110   -0.00211   -0.00206   -0.00345
C4    1    0.349202    0.203203    0.258457    11.00000    0.01882    0.01628 =
         0.02208   -0.00112   -0.00003    0.00054
C5    1    0.391844    0.302353    0.281224    11.00000    0.01713    0.01702 =
         0.01747   -0.00076   -0.00076    0.00003
C6    1    0.375510    0.414885    0.263345    11.00000    0.01619    0.01724 =
         0.01573   -0.00008    0.00033    0.00044
C7    1    0.409807    0.515403    0.286108    11.00000    0.01602    0.01614 =
         0.01669   -0.00110    0.00188    0.00133
C8    1    0.395905    0.628693    0.258974    11.00000    0.01539    0.01611 =
         0.01863    0.00026    0.00151    0.00079
C9    1    0.423174    0.733269    0.283168    11.00000    0.01577    0.01623 =
         0.02173   -0.00020    0.00173    0.00097
C10   1    0.411683    0.840227    0.252442    11.00000    0.02070    0.01597 =
         0.02739   -0.00024    0.00041   -0.00060
C11   1    0.375072    0.842090    0.199511    11.00000    0.02254    0.01727 =
         0.02738    0.00561    0.00040    0.00176
C12   1    0.348230    0.738483    0.174896    11.00000    0.02166    0.02098 =
         0.02038    0.00303   -0.00142    0.00090
C13  1    0.358564    0.633361    0.204982    11.00000    0.01720    0.01640 =
         0.01967   -0.00067    0.00091   -0.00008
C14   1    0.448851    0.286087    0.320473    11.00000    0.01838    0.01654 =
         0.01851    0.00088    0.00003    0.00091
C15   1    0.476259    0.172643    0.332831    11.00000    0.02325    0.01726 =
         0.02721    0.00005   -0.00284    0.00089
C16   1    0.531084    0.158254    0.369356    11.00000    0.02377    0.01905 =
         0.02937    0.00362   -0.00308    0.00486
C17   1    0.562880    0.257657    0.394651    11.00000    0.01719    0.02635 =
         0.01906    0.00230   -0.00197    0.00346
C18   1    0.539744    0.369437    0.381955    11.00000    0.01743    0.02046 =
         0.01788    0.00028   -0.00015    0.00043
C19   1    0.481056    0.387129    0.346461    11.00000    0.01617    0.01795 =
         0.01603    0.00012    0.00101    0.00092
C20   1    0.456039    0.504313    0.333287    11.00000    0.01518    0.01671 =
         0.01710    0.00025    0.00127   -0.00083
C21   1    0.473706    0.612538    0.366337    11.00000    0.01478    0.01801 =
         0.01911   -0.00196    0.00095   -0.00082
C22   1    0.498488    0.609934    0.426274    11.00000    0.01955    0.02174 =
         0.02035   -0.00107    0.00022   -0.00011
C23   1    0.512474    0.712539    0.457744    11.00000    0.02251    0.02827 =
         0.02013   -0.00572   -0.00091   -0.00108
C24   1    0.501737    0.822213    0.430891    11.00000    0.02456    0.02276 =
         0.02781   -0.00867   -0.00035   -0.00264
C26   1    0.474329    0.827691    0.373874    11.00000    0.02201    0.01778 =
         0.02857   -0.00308   -0.00020   -0.00126
C27   1    0.458613    0.724789    0.340801    11.00000    0.01499    0.01787 =
         0.02195   -0.00203    0.00110   -0.00050
C28   1    0.212190    0.271848    0.115960    11.00000    0.02338    0.02658 =
         0.02256   -0.00400   -0.00637   -0.00330
C29   1    0.645229    0.331918    0.462945    11.00000    0.02070    0.03714 =
         0.02281   -0.00073   -0.00542    0.00232
H1    2    0.229356    0.505417    0.239168    11.00000    0.04663
H2    2    0.283968    0.157831    0.189627    11.00000    0.03032
H3    2    0.428992    0.915535    0.267832    11.00000    0.02575
H4    2    0.367678    0.916930    0.178971    11.00000    0.02345
H5    2    0.321988    0.739929    0.137253    11.00000    0.02852
H6    2    0.454594    0.104540    0.313286    11.00000    0.03110
H7    2    0.549727    0.076659    0.378250    11.00000    0.03309
H8    2    0.564820    0.435755    0.394864    11.00000    0.02195
H9    2    0.503039    0.533853    0.446752    11.00000    0.02394
H10   2    0.528752    0.708664    0.499763    11.00000    0.02629
H11   2    0.511893    0.896066    0.452638    11.00000    0.03356
H12   2    0.463559    0.906160    0.357797    11.00000    0.02851
H13   2    0.182462    0.311610    0.086148    11.00000    0.03356
H14   2    0.187168    0.225330    0.144423    11.00000    0.02973
H15   2    0.245068    0.223331    0.094753    11.00000    0.02511
H16   2    0.611231    0.368637    0.489042    11.00000    0.02407
H17   2    0.664627    0.389480    0.434944    11.00000    0.02374
H18   2    0.681063    0.296669    0.488253    11.00000    0.03134

RESI 1 TOLU
PART 1
C1A   1    0.745972    0.601104    0.459650    21.00000    0.02829    0.03607 =
         0.02249   -0.00074   -0.00407   -0.00138
AFIX  43
H1A   2    0.750774    0.615548    0.417523    21.00000   -1.20000
AFIX   0
C2A   1    0.685227    0.624393    0.487547    21.00000    0.02580    0.04362 =
         0.03366   -0.00026   -0.00369    0.00048
AFIX  43
H2A   2    0.648938    0.655273    0.464514    21.00000   -1.20000
AFIX   0
C3A   1    0.676873    0.603115    0.548661    21.00000    0.03385    0.03729 =
         0.03592   -0.00256    0.00541   -0.00211
AFIX  43
H3A   2    0.635100    0.619233    0.567740    21.00000   -1.20000
AFIX   0
C4A   1    0.730277    0.557881    0.581869    21.00000    0.05903    0.03159 =
         0.02315    0.00232    0.00146    0.00040
AFIX  43
H4A   2    0.725141    0.542617    0.623888    21.00000   -1.20000
AFIX   0
C5A   1    0.791136    0.535022    0.553578    21.00000    0.04428    0.02832 =
         0.03078   -0.00064   -0.01239    0.00560
AFIX  43
H5A   2    0.827360    0.503812    0.576577    21.00000   -1.20000
AFIX   0
C6A   1    0.800078    0.556913    0.492281    21.00000    0.02728    0.02320 =
         0.02963   -0.00709   -0.00583   -0.00061
C7A   1    0.866660    0.537012    0.461911    21.00000    0.02733    0.04436 =
         0.04886   -0.01560   -0.00579    0.00320
AFIX 137
H7A   2    0.859515    0.522045    0.418703    21.00000   -1.50000
H7B   2    0.889013    0.468691    0.480298    21.00000   -1.50000
H7C   2    0.894877    0.607321    0.466924    21.00000   -1.50000
AFIX  66
PART 2
C1B   1    0.732894    0.624265    0.474089   -21.00000    0.02829    0.03607 =
         0.02249   -0.00074   -0.00407   -0.00138
AFIX  43
H1B   2    0.692890    0.665526    0.463894   -21.00000   -1.20000
AFIX  65
C2B   1    0.783933    0.612382    0.431602   -21.00000    0.02580    0.04362 =
         0.03366   -0.00026   -0.00369    0.00048
AFIX  43
H2B   2    0.778811    0.645521    0.392370   -21.00000   -1.20000
AFIX  65
C3B   1    0.842465    0.552010    0.446519   -21.00000    0.03385    0.03729 =
         0.03592   -0.00256    0.00541   -0.00211
AFIX  43
H3B   2    0.877348    0.543889    0.417481   -21.00000   -1.20000
AFIX  65
C4B   1    0.849959    0.503522    0.503922   -21.00000    0.05903    0.03159 =
         0.02315    0.00232    0.00146    0.00040
AFIX  43
H4B   2    0.889963    0.462261    0.514116   -21.00000   -1.20000
AFIX  65
C5B   1    0.798921    0.515405    0.546409   -21.00000    0.04428    0.02832 =
         0.03078   -0.00064   -0.01239    0.00560
AFIX  43
H5B   2    0.804043    0.482266    0.585641   -21.00000   -1.20000
AFIX  65
C6B   1    0.740388    0.575776    0.531493   -21.00000    0.02728    0.02320 =
         0.02963   -0.00709   -0.00583   -0.00061
AFIX   0
C7B   1    0.690217    0.591204    0.574533   -21.00000    0.02733    0.04436 =
         0.04886   -0.01560   -0.00579    0.00320
AFIX 137
H7D   2    0.709540    0.583428    0.615136   -21.00000   -1.50000
H7E   2    0.655352    0.531065    0.568815   -21.00000   -1.50000
H7F   2    0.670394    0.669995    0.569988   -21.00000   -1.50000
PART 0
AFIX   0
HKLF 4




REM  marc004a in C2/c
REM wR2 = 0.0994, GooF = S = 1.040, Restrained GooF = 1.040 for all data
REM R1 = 0.0356 for 4759 Fo > 4sig(Fo) and 0.0378 for all 5111 data
REM 445 parameters refined using 0 restraints

END 
 
WGHT      0.0519      3.4447 

REM Highest difference peak  0.293,  deepest hole -0.227,  1-sigma level  0.049
Q1    1   0.3479  0.4232  0.2440  11.00000  0.05    0.29
Q2    1   0.4673  0.3368  0.3295  11.00000  0.05    0.28
Q3    1   0.4648  0.5597  0.3500  11.00000  0.05    0.25
Q4    1   0.3719  0.2556  0.2670  11.00000  0.05    0.24
Q5    1   0.4708  0.4450  0.3372  11.00000  0.05    0.24
