TITL whts17_c2 in C-1
CELL  0.71073  12.0193  22.3201  12.6749   90.000  118.260   90.000
ZERR     2.00   0.0002   0.0004   0.0003    0.000    0.001    0.000
LATT    7
SFAC c h b n p s au
UNIT  96   80   2    2    2    4    2
L.S. 4
BOND
FMAP 2
PLAN 120
 
WGHT    0.043300    4.240100
FVAR       0.13765
MOLE   1
AU1   7    0.627604   -0.000010   -0.000128    11.00000    0.01126    0.02062 =
         0.01311    0.00342    0.00523    0.00176
AU2   7    0.872278   -0.000004   -0.000044    11.00000    0.01285    0.01417 =
         0.01948   -0.00283    0.00831   -0.00140
P1    5    0.633092   -0.003308    0.266376    11.00000    0.01373    0.01245 =
         0.00372    0.00110    0.00086   -0.00088
P2    5    0.997210   -0.133534   -0.005871    11.00000    0.01431    0.00740 =
         0.01117   -0.00106    0.00375   -0.00194
S21   6    0.886979   -0.098735    0.060446    11.00000    0.02154    0.01436 =
         0.03000    0.00094    0.01703   -0.00030
S12   6    0.544343   -0.030064   -0.197309    11.00000    0.01388    0.03062 =
         0.01392   -0.00156    0.00518    0.00214
S11   6    0.741390    0.030215    0.196782    11.00000    0.01327    0.02922 =
         0.01494   -0.00196    0.00516   -0.00402
S22   6    0.826352    0.098724   -0.060872    11.00000    0.01413    0.01708 =
         0.03133    0.00042    0.01055   -0.00021
C31   1    1.014254   -0.212411    0.030011    11.00000    0.02121    0.01763 =
         0.00881    0.00355    0.00319    0.00544
C11   1    0.712385    0.015468    0.425425    11.00000    0.01863    0.01681 =
         0.01002   -0.00145    0.00340   -0.00254
C41   1    0.915514   -0.129076   -0.167108    11.00000    0.04527    0.00001 =
         0.02086   -0.00347    0.00913   -0.00357
C21   1    0.628770   -0.083639    0.259133    11.00000    0.04566    0.01468 =
         0.00001    0.00378    0.00184   -0.00317
C12   1    0.838171    0.022269    0.485252    11.00000    0.02379    0.12077 =
         0.01818   -0.02429    0.00125    0.01406
AFIX  43
H12   2    0.885356    0.019577    0.444728    11.00000   -1.20000
AFIX   0
C16   1    0.643000    0.022826    0.484274    11.00000    0.03556    0.13462 =
         0.02174   -0.02744    0.01853   -0.04105
AFIX  43
H16   2    0.555245    0.021202    0.443130    11.00000   -1.20000
AFIX   0
C34   1    0.536074    0.162581    0.071896    11.00000    0.04179    0.01317 =
         0.04467    0.00324    0.02050    0.00313
C14   1    0.832361    0.035918   -0.329773    11.00000    0.04605    0.03408 =
         0.01882   -0.00198    0.01379   -0.00595
C32   1    0.925757   -0.245265    0.045937    11.00000    0.02751    0.01974 =
         0.12931    0.02237    0.03946    0.00209
AFIX  43
H32   2    0.856720   -0.225821    0.044711    11.00000   -1.20000
AFIX   0
C36   1    1.119203   -0.244301    0.045408    11.00000    0.06553    0.02444 =
         0.11720    0.02060    0.07192    0.01156
AFIX  43
H36   2    1.185903   -0.224477    0.042778    11.00000   -1.20000
AFIX   0
C46   1    0.982432   -0.129753   -0.232520    11.00000    0.07932    0.06705 =
         0.02236   -0.01661    0.03118   -0.04603
C42   1    0.780964   -0.128979   -0.233518    11.00000    0.04159    0.05900 =
         0.02456   -0.00970   -0.00885    0.02609
AFIX  43
H42   2    0.737198   -0.124968   -0.189943    11.00000   -1.20000
AFIX   0
C33   1    0.561883   -0.194164   -0.063444    11.00000    0.03323    0.02014 =
         0.13924    0.02276    0.03867    0.00240
AFIX  43
H33   2    0.625834   -0.173718   -0.069859    11.00000   -1.20000
AFIX   0
C26   1    0.529470   -0.114696    0.257157    11.00000    0.03817    0.02247 =
         0.08497    0.00492    0.00954   -0.01761
AFIX  43
H26   2    0.460576   -0.092345    0.249098    11.00000   -1.20000
AFIX   0
C22   1    0.724195   -0.114823    0.255080    11.00000    0.09050    0.03442 =
         0.05636    0.01285    0.05715    0.02866
AFIX  43
H22   2    0.787089   -0.094272    0.247066    11.00000   -1.20000
AFIX   0
C43   1    0.711900   -0.134084   -0.352011    11.00000    0.13025    0.10357 =
         0.01569   -0.01315   -0.00148    0.06257
AFIX  43
H43   2    0.624241   -0.136632   -0.389683    11.00000   -1.20000
AFIX   0
C45   1    1.085839    0.133072    0.360762    11.00000    0.19095    0.05479 =
         0.04077   -0.02467    0.08212   -0.05784
AFIX  43
H45   2    1.045228    0.133762    0.407579    11.00000   -1.20000
AFIX   0
C15   1    0.706868    0.032800   -0.392808    11.00000    0.04184    0.14010 =
         0.02589   -0.03054    0.01960   -0.02709
AFIX  43
H15   2    0.659736    0.037525   -0.352614    11.00000   -1.20000
AFIX   0
C13   1    1.103045   -0.033123    0.394592    11.00000    0.03245    0.13340 =
         0.02259   -0.03545    0.00364   -0.00070
AFIX  43
H13   2    1.016032   -0.038843    0.355084    11.00000   -1.20000
AFIX   0
C35   1    0.626162    0.194239    0.064807    11.00000    0.09564    0.02939 =
         0.13614    0.02806    0.09288    0.02914
AFIX  43
H35   2    0.697688    0.174106    0.073309    11.00000   -1.20000
AFIX   0
C25   1    0.522566   -0.172330    0.265470    11.00000    0.08014    0.05115 =
         0.06948    0.01379   -0.00635   -0.01913
AFIX  43
H25   2    0.454885   -0.190572    0.269082    11.00000   -1.20000
AFIX   0
C44   1    0.776956   -0.135295   -0.412960    11.00000    0.15372    0.02110 =
         0.01795    0.00931   -0.04475   -0.01696
AFIX  43
H44   2    0.730765   -0.137772   -0.495957    11.00000   -1.20000
AFIX   0
C23   1    0.728492   -0.175610    0.262616    11.00000    0.15477    0.03483 =
         0.05871    0.01730    0.06712    0.04960
AFIX  43
H23   2    0.794900   -0.197562    0.263926    11.00000   -1.20000
AFIX   0
C24   1    0.620799   -0.204749    0.268617    11.00000    0.23398    0.03561 =
         0.00112   -0.01105    0.02462   -0.05227
AFIX  43
H24   2    0.619935   -0.246251    0.274695    11.00000   -1.20000
HKLF    4
 
REM  whts17_c2 in C2
REM R1 =  0.0399 for   3601 Fo > 4sig(Fo)  and  0.0789 for all   6472 data
REM    289 parameters refined using      0 restraints
 
END
 
WGHT      0.0410      5.2488
REM Highest difference peak  1.353,  deepest hole -1.435,  1-sigma level  0.223
Q1    1   0.5336 -0.0015 -0.0098  11.00000  0.05    1.35
Q2    1   0.9696  0.0009  0.0094  11.00000  0.05    1.31
Q3    1   0.7185  0.0017  0.0134  11.00000  0.05    1.27
Q4    1   0.7804  0.0003 -0.0141  11.00000  0.05    1.13
Q5    1   0.5307 -0.0289 -0.0648  11.00000  0.05    1.11
Q6    1   0.2500 -0.2500 -0.5000  10.50000  0.05    1.09
Q7    1   0.5401 -0.0523 -0.0028  11.00000  0.05    1.04
Q8    1   0.9695  0.0285  0.0644  11.00000  0.05    1.03
Q9    1   0.9578  0.0506  0.0023  11.00000  0.05    0.97
Q10   1   0.5780  0.1109  0.1011  11.00000  0.05    0.94
Q11   1   1.0616 -0.1021  0.0273  11.00000  0.05    0.92
Q12   1   0.9798 -0.0781  0.0300  11.00000  0.05    0.90
Q13   1   0.4107  0.1019 -0.0073  11.00000  0.05    0.89
Q14   1   0.7001  0.1018 -0.0277  11.00000  0.05    0.88
Q15   1   0.6464  0.0893  0.0017  11.00000  0.05    0.87
Q16   1   0.8454 -0.0988  0.0033  11.00000  0.05    0.86
Q17   1   0.5191  0.0760 -0.0184  11.00000  0.05    0.85
Q18   1   0.7765 -0.0284 -0.0697  11.00000  0.05    0.84
Q19   1   0.8377 -0.1539 -0.0087  11.00000  0.05    0.83
Q20   1   0.7161  0.0523  0.0050  11.00000  0.05    0.83
Q21   1   0.4353  0.1473  0.0002  11.00000  0.05    0.82
Q22   1   0.8196 -0.0931  0.0466  11.00000  0.05    0.80
Q23   1   0.6163 -0.0322  0.2604  11.00000  0.05    0.80
Q24   1   0.6349 -0.0827 -0.0016  11.00000  0.05    0.80
Q25   1   0.7839 -0.0530 -0.0038  11.00000  0.05    0.78
Q26   1   0.9236  0.0821 -0.0681  11.00000  0.05    0.77
Q27   1   1.0746 -0.1413  0.0056  11.00000  0.05    0.77
Q28   1   0.9441  0.0506 -0.1045  11.00000  0.05    0.76
Q29   1   0.4807  0.1220 -0.0450  11.00000  0.05    0.76
Q30   1   0.8685  0.0791 -0.0195  11.00000  0.05    0.75
Q31   1   0.7205  0.0083 -0.3797  11.00000  0.05    0.73
Q32   1   0.6935  0.0579 -0.0953  11.00000  0.05    0.73
Q33   1   0.7279 -0.0033  0.2127  11.00000  0.05    0.73
Q34   1   0.8118 -0.0593  0.1002  11.00000  0.05    0.72
Q35   1   0.9061 -0.0429 -0.0477  11.00000  0.05    0.72
Q36   1   0.8848  0.1071 -0.0027  11.00000  0.05    0.72
Q37   1   0.5235  0.0015 -0.2188  11.00000  0.05    0.71
Q38   1   0.5614 -0.0519  0.1002  11.00000  0.05    0.70
Q39   1   0.6629  0.1064  0.0563  11.00000  0.05    0.70
Q40   1   0.7259 -0.0788  0.0169  11.00000  0.05    0.70
Q41   1   0.8837  0.0330 -0.2400  11.00000  0.05    0.70
Q42   1   0.5755 -0.1092 -0.0697  11.00000  0.05    0.70
Q43   1   0.9204 -0.0008  0.1016  11.00000  0.05    0.69
Q44   1   0.7251  0.1861  0.4078  11.00000  0.05    0.69
Q45   1   0.6213 -0.0065  0.0969  11.00000  0.05    0.69
Q46   1   0.8959 -0.0709  0.0540  11.00000  0.05    0.68
Q47   1   0.6951 -0.0069  0.2561  11.00000  0.05    0.68
Q48   1   0.5006  0.1025  0.0107  11.00000  0.05    0.68
Q49   1   0.3979 -0.2227 -0.3610  11.00000  0.05    0.67
Q50   1   0.7008  0.0272  0.0571  11.00000  0.05    0.67
Q51   1   0.5378  0.0713  0.4853  11.00000  0.05    0.66
Q52   1   0.5790 -0.0762  0.0662  11.00000  0.05    0.66
Q53   1   0.6629 -0.0084  0.3145  11.00000  0.05    0.65
Q54   1   0.5248 -0.1088  0.2996  11.00000  0.05    0.64
Q55   1   0.7455 -0.0672 -0.4865  11.00000  0.05    0.63
Q56   1   0.5873  0.2078  0.0093  11.00000  0.05    0.63
Q57   1   0.8890 -0.0903 -0.0411  11.00000  0.05    0.63
Q58   1   0.6461  0.2170  0.3015  11.00000  0.05    0.62
Q59   1   0.5504  0.0294 -0.0538  11.00000  0.05    0.62
Q60   1   0.6625  0.1519  0.0029  11.00000  0.05    0.62
Q61   1   0.8196  0.1078  0.1123  11.00000  0.05    0.60
Q62   1   0.7981  0.1903 -0.3950  11.00000  0.05    0.60
Q63   1   0.6629 -0.1135 -0.0992  11.00000  0.05    0.60
Q64   1   0.8212 -0.1122 -0.0671  11.00000  0.05    0.59
Q65   1   0.8249 -0.1427 -0.4158  11.00000  0.05    0.59
Q66   1   0.6730  0.0517  0.3280  11.00000  0.05    0.59
Q67   1   0.7804 -0.1537 -0.2174  11.00000  0.05    0.59
Q68   1   0.8419  0.1587 -0.0050  11.00000  0.05    0.58
Q69   1   0.7956  0.0061 -0.2542  11.00000  0.05    0.58
Q70   1   0.5372 -0.1835 -0.4033  11.00000  0.05    0.58
Q71   1   0.4191 -0.2405 -0.4584  11.00000  0.05    0.57
Q72   1   0.5827 -0.0268 -0.1300  11.00000  0.05    0.57
Q73   1   0.7062  0.0909  0.1398  11.00000  0.05    0.57
Q74   1   0.7607  0.1008  0.0584  11.00000  0.05    0.57
Q75   1   0.6610 -0.2162 -0.0133  11.00000  0.05    0.57
Q76   1   0.9935 -0.1660  0.0118  11.00000  0.05    0.57
Q77   1   0.5609 -0.0514  0.2642  11.00000  0.05    0.57
Q78   1   0.7243  0.0291 -0.3298  11.00000  0.05    0.56
Q79   1   0.7568  0.0994 -0.0678  11.00000  0.05    0.56
Q80   1   0.6657 -0.0280  0.4424  11.00000  0.05    0.55
Q81   1   1.0652  0.0005  0.1329  11.00000  0.05    0.55
Q82   1   0.8610  0.0527 -0.3455  11.00000  0.05    0.55
Q83   1   0.6313  0.1704  0.3001  11.00000  0.05    0.55
Q84   1   0.7574 -0.1285 -0.3518  11.00000  0.05    0.55
Q85   1   0.9397  0.0514 -0.2637  11.00000  0.05    0.55
Q86   1   0.7281  0.1152 -0.4304  11.00000  0.05    0.55
Q87   1   1.0464 -0.0931  0.2820  11.00000  0.05    0.54
Q88   1   0.9160 -0.1072 -0.1017  11.00000  0.05    0.54
Q89   1   0.7177  0.0895 -0.3072  11.00000  0.05    0.54
Q90   1   0.9854 -0.0040  0.2150  11.00000  0.05    0.54
Q91   1   0.5396 -0.1012  0.0808  11.00000  0.05    0.53
Q92   1   0.7023  0.2329  0.3939  11.00000  0.05    0.53
Q93   1   0.4686 -0.0663  0.1680  11.00000  0.05    0.53
Q94   1   0.9712 -0.2356  0.1735  11.00000  0.05    0.53
Q95   1   0.7245 -0.0116  0.4363  11.00000  0.05    0.53
Q96   1   0.5372  0.1312 -0.0737  11.00000  0.05    0.53
Q97   1   1.0189  0.0075  0.4024  11.00000  0.05    0.53
Q98   1   0.7571 -0.0343  0.3291  11.00000  0.05    0.52
Q99   1   0.4965  0.0918  0.0714  11.00000  0.05    0.52
Q100  1   1.1170 -0.0728  0.4028  11.00000  0.05    0.52
Q101  1   0.7638  0.0707 -0.0239  11.00000  0.05    0.51
Q102  1   0.7797 -0.0436 -0.2679  11.00000  0.05    0.51
Q103  1   0.6726 -0.1908 -0.4004  11.00000  0.05    0.51
Q104  1   0.7799  0.0771 -0.1673  11.00000  0.05    0.51
Q105  1   0.7174 -0.0671  0.1666  11.00000  0.05    0.51
Q106  1   0.6815  0.0965 -0.2925  11.00000  0.05    0.51
Q107  1   0.7776 -0.1779  0.3150  11.00000  0.05    0.51
Q108  1   0.7182  0.1767  0.2873  11.00000  0.05    0.51
Q109  1   0.8469  0.0527 -0.2032  11.00000  0.05    0.51
Q110  1   0.8809 -0.0673 -0.1144  11.00000  0.05    0.50
Q111  1   1.1187 -0.1768  0.4535  11.00000  0.05    0.50
Q112  1   0.7500 -0.2500 -0.5000  10.50000  0.05    0.50
Q113  1   0.8399  0.0472  0.0434  11.00000  0.05    0.50
Q114  1   0.8216  0.0928  0.0395  11.00000  0.05    0.50
Q115  1   0.5194 -0.1614 -0.2154  11.00000  0.05    0.50
Q116  1   1.1361 -0.2489  0.4222  11.00000  0.05    0.49
Q117  1   0.5971  0.0422  0.0444  11.00000  0.05    0.49
Q118  1   0.6249  0.1413  0.4491  11.00000  0.05    0.49
Q119  1   1.1611 -0.2090 -0.0031  11.00000  0.05    0.49
Q120  1   0.8874 -0.0242  0.4590  11.00000  0.05    0.49
