TITL MEROHEDRAL TWIN EXAMPLE in P3(2) - Victor Young May 30, 2008
CELL 0.71073  12.7506  12.7506  27.6245  90.000  90.000 120.000
ZERR    3.00   0.0001   0.0001   0.0003   0.000   0.000   0.000
LATT -1
SYMM -Y, X-Y, 0.66667+Z
SYMM -X+Y, -X, 0.33333+Z
SFAC C H N O AL
UNIT 165 246 3 12 3
TEMP -100
 
L.S. 8
BOND $H
FMAP 2
PLAN 10
ACTA
CONF
LIST 4
HTAB
REM  TWIN 0 1 0 1 0 0 0 0 -1
 
WGHT    0.0436      0.2952
REM  BASF   0.49660
FVAR       0.30960
AL1   5    0.681102    0.834370    0.317273    11.00000    0.03145    0.02629 =
         0.02711    0.00187    0.00139    0.01564
O1    4    0.778280    0.952044    0.279097    11.00000    0.04149    0.02841 =
         0.03339    0.00656   -0.00204    0.01501
O2    4    0.591869    0.875493    0.350240    11.00000    0.04288    0.03928 =
         0.03858   -0.00834   -0.00311    0.02760
O3    4    0.769881    0.801533    0.355619    11.00000    0.03764    0.03883 =
         0.03375    0.00508    0.00275    0.02537
O4    4    0.583080    0.710530    0.282514    11.00000    0.03463    0.02681 =
         0.03399   -0.00450    0.00193    0.01150
C1    1    1.037719    0.911272    0.259414    11.00000    0.14295    0.08767 =
         0.06689    0.03176    0.03800    0.06348
AFIX 137
H1A   2    1.073985    0.993770    0.246538    11.00000   -1.50000
H1B   2    0.963911    0.857900    0.241239    11.00000   -1.50000
H1C   2    1.095442    0.882160    0.256231    11.00000   -1.50000
AFIX   0
C2    1    1.005819    1.197699    0.331260    11.00000    0.06749    0.06115 =
         0.06535   -0.01472   -0.02197    0.03033
AFIX 137
H2A   2    1.011360    1.138157    0.310611    11.00000   -1.50000
H2B   2    1.030237    1.191718    0.364317    11.00000   -1.50000
H2C   2    1.059492    1.279319    0.318657    11.00000   -1.50000
AFIX   0
C3    1    0.509201    1.116232    0.272566    11.00000    0.08155    0.07685 =
         0.05600    0.01655   -0.00291    0.05141
AFIX 137
H3A   2    0.591802    1.185306    0.274565    11.00000   -1.50000
H3B   2    0.452944    1.137540    0.287803    11.00000   -1.50000
H3C   2    0.486885    1.095455    0.238518    11.00000   -1.50000
AFIX   0
C4    1    0.238502    0.578710    0.313607    11.00000    0.04147    0.05483 =
         0.11003   -0.01241    0.00078    0.02733
AFIX 137
H4A   2    0.211980    0.629177    0.330367    11.00000   -1.50000
H4B   2    0.176621    0.493206    0.317130    11.00000   -1.50000
H4C   2    0.250596    0.600126    0.279185    11.00000   -1.50000
AFIX   0
C5    1    0.754838    0.926093    0.130756    11.00000    0.08797    0.08583 =
         0.04390   -0.01165    0.00028    0.04454
AFIX 137
H5A   2    0.719203    0.845649    0.115922    11.00000   -1.50000
H5B   2    0.842772    0.961195    0.133258    11.00000   -1.50000
H5C   2    0.736812    0.978519    0.110695    11.00000   -1.50000
AFIX   0
C6    1    0.572377    1.143854    0.425515    11.00000    0.11407    0.06297 =
         0.05314   -0.00683    0.01291    0.06245
AFIX  43
H6A   2    0.571496    1.208161    0.442526    11.00000   -1.20000
AFIX   0
C7    1    0.375956    0.897766    0.293747    11.00000    0.06608    0.06559 =
         0.08881    0.00331   -0.01996    0.03516
AFIX 137
H7A   2    0.371349    0.829424    0.311803    11.00000   -1.50000
H7B   2    0.358712    0.875896    0.259489    11.00000   -1.50000
H7C   2    0.316367    0.917533    0.306702    11.00000   -1.50000
AFIX   0
C8    1    0.340033    0.570011    0.389294    11.00000    0.11101    0.10788 =
         0.06460    0.01448    0.03565    0.07834
AFIX 137
H8A   2    0.300483    0.610555    0.404573    11.00000   -1.50000
H8B   2    0.419272    0.598050    0.404350    11.00000   -1.50000
H8C   2    0.289600    0.482240    0.393590    11.00000   -1.50000
AFIX   0
C9    1    0.590381    0.849629    0.497898    11.00000    0.07629    0.08997 =
         0.05906    0.02207    0.01179    0.05103
AFIX 137
H9A   2    0.502896    0.808657    0.492071    11.00000   -1.50000
H9B   2    0.612790    0.914658    0.521586    11.00000   -1.50000
H9C   2    0.612229    0.791206    0.510457    11.00000   -1.50000
AFIX   0
C10   1    1.118195    0.995650    0.342830    11.00000    0.04652    0.04684 =
         0.10990    0.01292   -0.00652    0.01775
AFIX 137
H10A  2    1.159250    1.076655    0.328339    11.00000   -1.50000
H10B  2    1.173861    0.963659    0.343788    11.00000   -1.50000
H10C  2    1.092638    1.000431    0.375822    11.00000   -1.50000
AFIX   0
C11   1    0.675107    0.606113    0.458022    11.00000    0.07958    0.10266 =
         0.06902    0.00846    0.02527    0.03930
AFIX 137
H11A  2    0.726129    0.693867    0.462168    11.00000   -1.50000
H11B  2    0.715413    0.565339    0.472448    11.00000   -1.50000
H11C  2    0.597011    0.578435    0.474036    11.00000   -1.50000
AFIX   0
C12   1    0.760374    1.137711    0.183259    11.00000    0.08549    0.06819 =
         0.03800    0.01672    0.00368    0.05243
AFIX  43
H12A  2    0.736580    1.131012    0.150298    11.00000   -1.20000
AFIX   0
C13   1    0.869489    1.270103    0.361522    11.00000    0.07836    0.06886 =
         0.06380   -0.02195    0.00475    0.03113
AFIX 137
H13A  2    0.786076    1.254620    0.360985    11.00000   -1.50000
H13B  2    0.923723    1.350187    0.347707    11.00000   -1.50000
H13C  2    0.893488    1.267484    0.395002    11.00000   -1.50000
AFIX   0
C14   1    1.000005    0.717148    0.333752    11.00000    0.03777    0.04713 =
         0.06956    0.00026    0.00676    0.02361
AFIX  43
H14A  2    1.076221    0.747757    0.318180    11.00000   -1.20000
AFIX   0
C15   1    1.006541    0.911250    0.312301    11.00000    0.03703    0.04583 =
         0.06673    0.01178    0.00869    0.02230
AFIX  13
H15A  2    0.949133    0.943059    0.314219    11.00000   -1.20000
AFIX   0
C16   1    0.537016    1.122661    0.377375    11.00000    0.09113    0.05153 =
         0.05293    0.00774    0.02002    0.04832
AFIX  43
H16A  2    0.508936    1.170518    0.361869    11.00000   -1.20000
AFIX   0
C17   1    0.564855    0.854039    0.178854    11.00000    0.05827    0.07010 =
         0.05213   -0.01263   -0.00478    0.02953
AFIX 137
H17A  2    0.532410    0.774533    0.163455    11.00000   -1.50000
H17B  2    0.541668    0.904174    0.159858    11.00000   -1.50000
H17C  2    0.531992    0.843865    0.211681    11.00000   -1.50000
AFIX   0
C18   1    0.651717    0.579048    0.175234    11.00000    0.07474    0.14019 =
         0.06945    0.04042    0.02163    0.06102
AFIX 137
H18A  2    0.728078    0.629207    0.158022    11.00000   -1.50000
H18B  2    0.596507    0.610171    0.169177    11.00000   -1.50000
H18C  2    0.614693    0.495314    0.163691    11.00000   -1.50000
AFIX   0
C19   1    0.568736    0.439121    0.395911    11.00000    0.05764    0.04903 =
         0.09681    0.02279    0.01347    0.02319
AFIX 137
H19A  2    0.556922    0.422283    0.361115    11.00000   -1.50000
H19B  2    0.490455    0.414363    0.411252    11.00000   -1.50000
H19C  2    0.604404    0.393812    0.410259    11.00000   -1.50000
AFIX   0
C20   1    0.356718    0.599812    0.335509    11.00000    0.03864    0.04396 =
         0.05198   -0.00143    0.00830    0.02242
AFIX  13
H20A  2    0.417554    0.687853    0.332094    11.00000   -1.20000
AFIX   0
C21   1    0.608576    1.072148    0.448561    11.00000    0.09215    0.06158 =
         0.04041   -0.00769    0.00426    0.04180
AFIX  43
H21A  2    0.630336    1.086262    0.481799    11.00000   -1.20000
AFIX   0
C22   1    0.795993    0.974007    0.458444    11.00000    0.06514    0.08085 =
         0.05711    0.00164   -0.00297    0.03777
AFIX 137
H22A  2    0.837517    0.998844    0.427147    11.00000   -1.50000
H22B  2    0.820608    0.922116    0.475286    11.00000   -1.50000
H22C  2    0.817625    1.045956    0.478130    11.00000   -1.50000
AFIX   0
C23   1    0.759002    0.533144    0.240515    11.00000    0.05557    0.07919 =
         0.06699   -0.00744    0.00918    0.03914
AFIX 137
H23A  2    0.839100    0.585934    0.226415    11.00000   -1.50000
H23B  2    0.725055    0.451474    0.227001    11.00000   -1.50000
H23C  2    0.766497    0.529864    0.275715    11.00000   -1.50000
AFIX   0
C24   1    0.658130    0.903489    0.450227    11.00000    0.06407    0.05069 =
         0.03268   -0.00201   -0.00466    0.03085
AFIX  13
H24A  2    0.640432    0.833898    0.428448    11.00000   -1.20000
AFIX   0
C25   1    0.542445    1.031840    0.351720    11.00000    0.04311    0.04772 =
         0.04358    0.00040    0.00867    0.03011
C26   1    0.379244    0.335408    0.282090    11.00000    0.04574    0.02771 =
         0.09093    0.00523    0.00487    0.01384
AFIX  43
H26A  2    0.332172    0.249512    0.281766    11.00000   -1.20000
AFIX   0
C27   1    0.838600    1.257253    0.254652    11.00000    0.06693    0.03615 =
         0.05204    0.00918    0.01321    0.02826
AFIX  43
H27A  2    0.868550    1.333104    0.270457    11.00000   -1.20000
AFIX   0
C28   1    0.502911    1.007579    0.298809    11.00000    0.04684    0.06024 =
         0.04590   -0.00084    0.00083    0.03881
AFIX  13
H28A  2    0.559808    0.987413    0.281789    11.00000   -1.20000
AFIX   0
C29   1    0.701388    0.915048    0.181272    11.00000    0.05429    0.05708 =
         0.03748   -0.00413   -0.00947    0.02885
AFIX  13
H29A  2    0.722621    0.862817    0.201195    11.00000   -1.20000
AFIX   0
C30   1    0.676143    0.582820    0.228800    11.00000    0.04748    0.04308 =
         0.06538   -0.00582    0.01744    0.02125
AFIX  13
H30A  2    0.719695    0.670012    0.238582    11.00000   -1.20000
AFIX   0
C31   1    0.802319    1.246763    0.207049    11.00000    0.09930    0.05274 =
         0.05392    0.02128    0.01505    0.05164
AFIX  43
H31A  2    0.806136    1.314132    0.190697    11.00000   -1.20000
AFIX   0
C32   1    0.614327    0.979068    0.424550    11.00000    0.05179    0.04320 =
         0.03736   -0.00192    0.00294    0.02441
C33   1    0.832960    1.160914    0.280364    11.00000    0.03856    0.03392 =
         0.03666    0.00649    0.00644    0.01633
C34   1    0.877600    1.173021    0.331560    11.00000    0.05028    0.03034 =
         0.04066    0.00101    0.00102    0.00840
AFIX  13
H34A  2    0.826591    1.093374    0.347997    11.00000   -1.20000
AFIX   0
C35   1    0.487165    0.394531    0.256941    11.00000    0.05662    0.03851 =
         0.07464   -0.00580    0.00950    0.02849
AFIX  43
H35A  2    0.513427    0.348521    0.238850    11.00000   -1.20000
AFIX   0
C36   1    0.752414    1.037494    0.206806    11.00000    0.04785    0.04493 =
         0.03560    0.00565    0.00099    0.02743
C37   1    0.943176    0.785721    0.334057    11.00000    0.03357    0.04319 =
         0.04102    0.00182    0.00390    0.01902
C38   1    0.654422    0.575940    0.403954    11.00000    0.04406    0.03959 =
         0.06186    0.01841    0.00951    0.02412
AFIX  13
H38A  2    0.613579    0.619055    0.390396    11.00000   -1.20000
AFIX   0
C39   1    0.405702    0.528112    0.308688    11.00000    0.03312    0.03201 =
         0.05167    0.00313    0.00209    0.01401
C40   1    0.787531    1.048492    0.255347    11.00000    0.03073    0.03072 =
         0.03664    0.00531    0.00365    0.01521
C41   1    0.517594    0.587655    0.283252    11.00000    0.02539    0.03002 =
         0.04125   -0.00435   -0.00210    0.00946
C42   1    0.835733    0.559132    0.377943    11.00000    0.05090    0.04100 =
         0.07592    0.01443    0.00497    0.02955
AFIX  43
H42A  2    0.800087    0.481949    0.393073    11.00000   -1.20000
AFIX   0
C43   1    0.947260    0.604937    0.355788    11.00000    0.05151    0.05313 =
         0.08877    0.00288    0.00497    0.03780
AFIX  43
H43A  2    0.987637    0.559335    0.355706    11.00000   -1.20000
AFIX   0
C44   1    0.340599    0.403241    0.307815    11.00000    0.03198    0.04175 =
         0.07287    0.00715    0.01164    0.01443
AFIX  43
H44A  2    0.266845    0.362377    0.325425    11.00000   -1.20000
AFIX   0
C45   1    0.583488    0.961757    0.374977    11.00000    0.03643    0.03323 =
         0.03419   -0.00271    0.00797    0.01841
C46   1    0.774174    0.624551    0.378498    11.00000    0.04141    0.03631 =
         0.04465    0.00881   -0.00031    0.02181
C47   1    0.828233    0.738439    0.354966    11.00000    0.03764    0.03541 =
         0.03384   -0.00291   -0.00526    0.02124
C48   1    0.558524    0.520764    0.257585    11.00000    0.03714    0.03077 =
         0.05668    0.00113    0.00520    0.01428
C49   1    1.130960    1.221257    0.175890    11.00000    0.10942    0.09742 =
         0.16240    0.02251    0.00238    0.06528
AFIX  23
H49A  2    1.151329    1.213120    0.209751    11.00000   -1.20000
H49B  2    1.077212    1.138996    0.162883    11.00000   -1.20000
AFIX   0
C50   1    1.243959    1.282769    0.146493    11.00000    0.09652    0.10434 =
         0.11728   -0.01322   -0.00023    0.07001
AFIX  23
H50A  2    1.233116    1.237396    0.116070    11.00000   -1.20000
H50B  2    1.311869    1.284986    0.164738    11.00000   -1.20000
AFIX   0
C51   1    1.138581    1.406877    0.200963    11.00000    0.09101    0.08712 =
         0.07879   -0.01913    0.00656    0.02392
AFIX  23
H51A  2    1.141029    1.389986    0.235798    11.00000   -1.20000
H51B  2    1.101090    1.458295    0.197655    11.00000   -1.20000
AFIX   0
C52   1    1.268034    1.474012    0.180492    11.00000    0.07870    0.08099 =
         0.07685   -0.00534   -0.00399    0.03543
AFIX  23
H52A  2    1.292047    1.559324    0.173609    11.00000   -1.20000
H52B  2    1.325238    1.473434    0.204577    11.00000   -1.20000
AFIX   0
C53   1    1.050293    1.318214    0.124108    11.00000    0.10088    0.16012 =
         0.07769   -0.01743   -0.01266    0.07877
AFIX  23
H53A  2    0.997746    1.354794    0.122883    11.00000   -1.20000
H53B  2    1.010146    1.241498    0.105580    11.00000   -1.20000
AFIX   0
C54   1    1.172073    1.404152    0.101200    11.00000    0.09313    0.09445 =
         0.07151    0.00753   -0.00178    0.05058
AFIX  23
H54A  2    1.180685    1.485186    0.096929    11.00000   -1.20000
H54B  2    1.178085    1.373472    0.069000    11.00000   -1.20000
AFIX   0
C55   1    1.273061    1.412957    0.134811    11.00000    0.07296    0.08196 =
         0.08041   -0.00913    0.00517    0.03183
AFIX  13
H55A  2    1.354197    1.459942    0.119006    11.00000   -1.20000
AFIX   0
N1    3    1.065961    1.292827    0.174780    11.00000    0.06642    0.07831 =
         0.07189    0.00121    0.00498    0.03434
AFIX  13
H1D   2    0.990585    1.248451    0.189478    11.00000   -1.20000
 
HKLF 4
 
REM  97221a in P3(2)
REM R1 =  0.0433 for   7597 Fo > 4sig(Fo)  and  0.0517 for all   8414 data
REM    567 parameters refined using      1 restraints
 
END  
     
WGHT      0.0436      0.2952 
REM Highest difference peak  0.145,  deepest hole -0.130,  1-sigma level  0.030
Q1    1   0.6814  0.7574  0.3349  11.00000  0.05    0.15
Q2    1   0.6149  0.7545  0.3024  11.00000  0.05    0.14
Q3    1   0.3449  0.7841  0.3305  11.00000  0.05    0.12
Q4    1   0.5420  0.7589  0.2820  11.00000  0.05    0.12
Q5    1   0.6806  0.4704  0.4545  11.00000  0.05    0.12
Q6    1   0.4836  1.0232  0.3680  11.00000  0.05    0.12
Q7    1   0.5958  1.1040  0.3560  11.00000  0.05    0.11
Q8    1   0.5231  0.6966  0.2082  11.00000  0.05    0.11
Q9    1   0.8425  1.2626  0.3970  11.00000  0.05    0.11
Q10   1   0.8683  0.7431  0.3143  11.00000  0.05    0.11
Q11   1   0.9229  0.5910  0.3242  11.00000  0.05    0.11
Q12   1   0.5048  0.7950  0.3356  11.00000  0.05    0.11
Q13   1   0.4284  1.0846  0.2771  11.00000  0.05    0.11
Q14   1   0.8193  1.0601  0.4448  11.00000  0.05    0.11
Q15   1   1.3228  1.4006  0.1624  11.00000  0.05    0.11
Q16   1   0.7236  1.0792  0.2796  11.00000  0.05    0.11
Q17   1   1.1866  1.3348  0.2089  11.00000  0.05    0.11
Q18   1   1.1763  1.3200  0.1029  11.00000  0.05    0.10
Q19   1   0.5135  0.9774  0.3678  11.00000  0.05    0.10
Q20   1   0.5113  0.9170  0.4383  11.00000  0.05    0.10
