TITL bas07 in P-1
CELL 0.71073  11.1642  11.9757  15.3867 108.556 104.156  93.044
ZERR    2.00   0.0116   0.0126   0.0159   0.021   0.021   0.024
LATT  1
SFAC C H N CL CR O
UNIT 76 108 6 4 2 4
TEMP -50
 
ACTA 45
CONF
SIZE  0.15         0.25         0.25   
L.S. 20
BOND $H
FMAP 2
PLAN 10
wpdb
 
WGHT      0.0799      0.4239 
FVAR       0.17247
CR1   5    0.788726    0.337214    0.111142    11.00000    0.04043    0.02668 =
         0.02627    0.00995    0.00473   -0.00251
CL1   4    0.915425    0.499916    0.226164    11.00000    0.05748    0.03514 =
         0.03666    0.00578    0.00311   -0.01082
CL2   4    0.740953    0.430476   -0.000166    11.00000    0.06966    0.03719 =
         0.03757    0.01971    0.00165   -0.00764
O1    6    0.634518    0.389817    0.150633    11.00000    0.04738    0.03073 =
         0.03870    0.01073    0.00982    0.00595
O2    6    0.937824    0.281311    0.061970    11.00000    0.04660    0.03066 =
         0.04132    0.01203    0.01685   -0.00386
N1    3    0.821481    0.247242    0.211075    11.00000    0.03490    0.02862 =
         0.02351    0.00926    0.00464    0.00105
N2    3    0.690761    0.172168    0.024342    11.00000    0.03380    0.02519 =
         0.02531    0.00792    0.00558    0.00078
N3    3    0.522924    0.091998   -0.226476    11.00000    0.04513    0.03278 =
         0.03074    0.01376    0.00353   -0.00248
C1    1    0.884103    0.287155    0.313502    11.00000    0.04669    0.02336 =
         0.02346    0.00775    0.00162   -0.00433
C2    1    0.814017    0.317619    0.378701    11.00000    0.05390    0.03067 =
         0.03094    0.01139    0.00746    0.00243
C3    1    0.875773    0.346796    0.475751    11.00000    0.06890    0.05155 =
         0.03228    0.01539    0.01403    0.00999
AFIX  43
H3A   2    0.829833    0.367548    0.520823    11.00000   -1.20000
AFIX   0
C4    1    1.001680    0.345729    0.506364    11.00000    0.07562    0.06165 =
         0.02761    0.01297   -0.00941   -0.00148
AFIX  43
H4A   2    1.041296    0.363715    0.571557    11.00000   -1.20000
AFIX   0
C5    1    1.068948    0.318219    0.441016    11.00000    0.05100    0.06307 =
         0.03762    0.01781   -0.00550   -0.00351
AFIX  43
H5A   2    1.155522    0.319262    0.462562    11.00000   -1.20000
AFIX   0
C6    1    1.013330    0.288538    0.343089    11.00000    0.04353    0.04665 =
         0.03740    0.01702    0.00085    0.00009
C7    1    1.090808    0.256019    0.273644    11.00000    0.04314    0.08477 =
         0.04409    0.02679    0.00465    0.00672
AFIX  13
H7A   2    1.038938    0.254340    0.210925    11.00000   -1.20000
AFIX   0
C8    1    1.128375    0.132866    0.261419    11.00000    0.07882    0.09201 =
         0.07720    0.02146    0.02672    0.02447
AFIX  137
H8A   2    1.054230    0.075073    0.242220    11.00000   -1.50000
H8B   2    1.182129    0.132824    0.321382    11.00000   -1.50000
H8C   2    1.172721    0.112173    0.212859    11.00000   -1.50000
AFIX   0
C9    1    1.205830    0.348109    0.303074    11.00000    0.05215    0.13231 =
         0.07400    0.04565    0.00642   -0.01365
AFIX  137
H9A   2    1.180467    0.425988    0.310014    11.00000   -1.50000
H9B   2    1.250322    0.327503    0.254604    11.00000   -1.50000
H9C   2    1.259991    0.349510    0.363355    11.00000   -1.50000
AFIX   0
C10   1    0.672849    0.317700    0.348887    11.00000    0.05640    0.04703 =
         0.03438    0.01486    0.01554    0.00760
AFIX  13
H10A  2    0.650460    0.321269    0.283566    11.00000   -1.20000
AFIX   0
C11   1    0.633085    0.426980    0.412961    11.00000    0.07564    0.06544 =
         0.06244    0.01446    0.02498    0.02226
AFIX  137
H11A  2    0.680211    0.498496    0.414770    11.00000   -1.50000
H11B  2    0.649114    0.423842    0.476950    11.00000   -1.50000
H11C  2    0.544695    0.427951    0.387825    11.00000   -1.50000
AFIX   0
C12   1    0.600815    0.207125    0.345181    11.00000    0.06475    0.05042 =
         0.05682    0.01546    0.01759   -0.00247
AFIX  137
H12A  2    0.627272    0.138269    0.304944    11.00000   -1.50000
H12B  2    0.512477    0.207350    0.319133    11.00000   -1.50000
H12C  2    0.615798    0.203768    0.409053    11.00000   -1.50000
AFIX   0
C13   1    0.776480    0.137028    0.170936    11.00000    0.03764    0.02983 =
         0.02929    0.01403    0.00685    0.00275
AFIX  43
H13A  2    0.787176    0.085708    0.206604    11.00000   -1.20000
AFIX   0
C14   1    0.709845    0.091587    0.071807    11.00000    0.03417    0.02997 =
         0.02846    0.01336    0.00863   -0.00031
C15   1    0.661610   -0.022857    0.010227    11.00000    0.04234    0.02632 =
         0.03590    0.01318    0.00763   -0.00367
AFIX  43
H15A  2    0.662929   -0.092829    0.025567    11.00000   -1.20000
AFIX   0
C16   1    0.610528   -0.013866   -0.079308    11.00000    0.04589    0.02866 =
         0.02818    0.00522    0.00651   -0.00311
AFIX  43
H16A  2    0.571280   -0.077000   -0.136058    11.00000   -1.20000
AFIX   0
C17   1    0.628513    0.105051   -0.068779    11.00000    0.03605    0.02653 =
         0.02672    0.00847    0.00647   -0.00066
C18   1    0.586028    0.157749   -0.142494    11.00000    0.03956    0.02744 =
         0.02900    0.00880    0.00804    0.00003
AFIX  43
H18A  2    0.605120    0.240132   -0.128154    11.00000   -1.20000
AFIX   0
C19   1    0.486746    0.146314   -0.297246    11.00000    0.04759    0.02016 =
         0.02419    0.00585    0.00521   -0.00038
C20   1    0.358660    0.149029   -0.332642    11.00000    0.05022    0.03189 =
         0.03471    0.01181    0.01134    0.00484
C21   1    0.320781    0.199148   -0.403060    11.00000    0.05085    0.05520 =
         0.04707    0.02777    0.00691    0.00896
AFIX  43
H21A  2    0.235650    0.203053   -0.426555    11.00000   -1.20000
AFIX   0
C22   1    0.406667    0.242876   -0.438434    11.00000    0.06254    0.05410 =
         0.04462    0.02944    0.01040    0.01038
AFIX  43
H22A  2    0.380619    0.278532   -0.484890    11.00000   -1.20000
AFIX   0
C23   1    0.530678    0.234761   -0.406217    11.00000    0.05785    0.05274 =
         0.03956    0.02368    0.01809    0.00516
AFIX  43
H23A  2    0.588040    0.262275   -0.433096    11.00000   -1.20000
AFIX   0
C24   1    0.574108    0.186827   -0.334681    11.00000    0.04851    0.03416 =
         0.03351    0.01245    0.01197    0.00196
C25   1    0.265258    0.098903   -0.294301    11.00000    0.05382    0.03845 =
         0.05506    0.02339    0.01571    0.00278
AFIX  13
H25A  2    0.304241    0.039066   -0.269137    11.00000   -1.20000
AFIX   0
C26   1    0.237654    0.191302   -0.211669    11.00000    0.10143    0.06838 =
         0.09340    0.03371    0.06506    0.01460
AFIX  137
H26A  2    0.315260    0.230831   -0.163691    11.00000   -1.50000
H26B  2    0.185522    0.153171   -0.184197    11.00000   -1.50000
H26C  2    0.194401    0.249413   -0.233900    11.00000   -1.50000
AFIX   0
C27   1    0.144469    0.033348   -0.370738    11.00000    0.05619    0.11161 =
         0.08029    0.04179    0.00622   -0.01950
AFIX  137
H27A  2    0.164259   -0.026714   -0.422607    11.00000   -1.50000
H27B  2    0.100371    0.089666   -0.394907    11.00000   -1.50000
H27C  2    0.092219   -0.004456   -0.343146    11.00000   -1.50000
AFIX   0
C28   1    0.712139    0.174213   -0.305836    11.00000    0.04789    0.08401 =
         0.05642    0.04310    0.01835    0.00859
AFIX  13
H28A  2    0.725059    0.135018   -0.257163    11.00000   -1.20000
AFIX   0
C29   1    0.793898    0.292840   -0.263169    11.00000    0.06092    0.10782 =
         0.10490    0.02528    0.01371   -0.02131
AFIX  137
H29A  2    0.880588    0.281067   -0.245406    11.00000   -1.50000
H29B  2    0.771862    0.340836   -0.206991    11.00000   -1.50000
H29C  2    0.782021    0.333193   -0.309568    11.00000   -1.50000
AFIX   0
C30   1    0.750391    0.095735   -0.391388    11.00000    0.09119    0.10928 =
         0.10003    0.02709    0.03851    0.05725
AFIX  137
H30A  2    0.838042    0.087904   -0.371727    11.00000   -1.50000
H30B  2    0.736716    0.131720   -0.440615    11.00000   -1.50000
H30C  2    0.700729    0.017697   -0.416204    11.00000   -1.50000
AFIX   0
C31   1    0.511662    0.331627    0.092991    11.00000    0.04108    0.05150 =
         0.07101    0.00756    0.01294    0.00105
AFIX  23
H31A  2    0.501294    0.247360    0.086608    11.00000   -1.20000
H31B  2    0.494841    0.338036    0.029318    11.00000   -1.20000
AFIX   0
C32   1    0.427748    0.398315    0.147472    11.00000    0.05726    0.09660 =
         0.08265    0.03136    0.02257    0.03046
AFIX  23
H32A  2    0.345600    0.394660    0.104540    11.00000   -1.20000
H32B  2    0.416947    0.365375    0.196225    11.00000   -1.20000
AFIX   0
C33   1    0.492563    0.521922    0.191832    11.00000    0.08283    0.07998 =
         0.10182   -0.01273   -0.02132    0.04652
AFIX  23
H33A  2    0.481001    0.558370    0.255419    11.00000   -1.20000
H33B  2    0.459900    0.569773    0.152602    11.00000   -1.20000
AFIX   0
C34   1    0.626097    0.514724    0.198404    11.00000    0.08482    0.03290 =
         0.06872    0.00755    0.02048    0.01803
AFIX  23
H34A  2    0.657202    0.564817    0.166915    11.00000   -1.20000
H34B  2    0.675599    0.541462    0.265291    11.00000   -1.20000
AFIX   0
C35   1    1.032566    0.365071    0.054391    11.00000    0.05159    0.04798 =
         0.06426    0.01955    0.02226   -0.00937
AFIX  23
H35A  2    0.996055    0.433306    0.042597    11.00000   -1.20000
H35B  2    1.101432    0.394134    0.113120    11.00000   -1.20000
AFIX   0
C36   1    1.076511    0.296936   -0.026256    11.00000    0.08810    0.07283 =
         0.08284    0.00601    0.04552   -0.02411
AFIX  23
H36A  2    1.029762    0.307273   -0.085331    11.00000   -1.20000
H36B  2    1.165496    0.322286   -0.015182    11.00000   -1.20000
AFIX   0
C37   1    1.054408    0.173116   -0.031804    11.00000    0.12900    0.06233 =
         0.17357    0.02583    0.11583    0.01041
AFIX  23
H37A  2    1.037581    0.119240   -0.097836    11.00000   -1.20000
H37B  2    1.127153    0.152637    0.007475    11.00000   -1.20000
AFIX   0
C38   1    0.947088    0.164482    0.003615    11.00000    0.07397    0.04075 =
         0.08495    0.01084    0.04732    0.00290
AFIX  23
H38A  2    0.871338    0.132609   -0.049664    11.00000   -1.20000
H38B  2    0.957129    0.111232    0.041032    11.00000   -1.20000
 
HKLF 4
 
REM  bas07 in P-1
REM R1 =  0.0598 for   4592 Fo > 4sig(Fo)  and  0.0951 for all   6959 data
REM    415 parameters refined using      0 restraints
 
END  
     
WGHT      0.0799      0.4239 
REM Highest difference peak  0.548,  deepest hole -0.298,  1-sigma level  0.066
Q1    1   0.6987  0.3506  0.1194  11.00000  0.05    0.55
Q2    1   0.5821  0.3816  0.1306  11.00000  0.05    0.39
Q3    1   1.1335  0.2737  0.0253  11.00000  0.05    0.38
Q4    1   0.8897  0.3181  0.0938  11.00000  0.05    0.36
Q5    1   0.6522  0.1652 -0.0259  11.00000  0.05    0.36
Q6    1   0.6799  0.3678 -0.0041  11.00000  0.05    0.35
Q7    1   0.8318  0.5040  0.2277  11.00000  0.05    0.35
Q8    1   0.7328  0.1433  0.0572  11.00000  0.05    0.34
Q9    1   0.7375  0.0565 -0.3329  11.00000  0.05    0.33
Q10   1   0.9768  0.1755 -0.0723  11.00000  0.05    0.31
