TITL s164 in P2(1)/n
CELL 0.71073   6.9196  14.5749   9.7248  90.000  90.637  90.000
ZERR    4.00   0.0001   0.0002   0.0001   0.000   0.001   0.000
LATT  1
SYMM 0.5-X, 0.5+Y, 0.5-Z
SFAC C H N F
UNIT 40 40 16 8
ACTA
OMIT -3 58
OMIT 0 0 6
OMIT 2 0 0
 
TEMP -153
SIZE 0.36 0.18 0.10
L.S. 14
 
FMAP 2
PLAN 10
BOND $h
CONF
 
WGHT    0.070000    0.200000
FVAR       0.36228
F1    4    0.130996   -0.185076    0.487508    11.00000    0.04082    0.01748 =
         0.03324   -0.00261   -0.00501   -0.00275
F2    4    0.167339   -0.073676    0.262293    11.00000    0.03597    0.02998 =
         0.01971   -0.00776   -0.00320   -0.00005
N1    3    0.221905   -0.069707    0.629894    11.00000    0.02325    0.01972 =
         0.02184    0.00057   -0.00129    0.00028
N2    3    0.362206    0.169434    0.576397    11.00000    0.02775    0.01815 =
         0.01853   -0.00059    0.00194   -0.00126
N3    3    0.302858    0.042503    0.785381    11.00000    0.03668    0.02265 =
         0.01658    0.00095   -0.00091   -0.00399
N4    3    0.251139    0.138901    0.180440    11.00000    0.05518    0.03492 =
         0.02325    0.00344   -0.00175   -0.00422
C1    1    0.188415   -0.097317    0.502251    11.00000    0.02291    0.01699 =
         0.02480   -0.00223   -0.00188    0.00102
C2    1    0.206210   -0.042741    0.390706    11.00000    0.02238    0.02256 =
         0.01826   -0.00417   -0.00141    0.00289
C3    1    0.262110    0.049832    0.409464    11.00000    0.01941    0.02141 =
         0.01757    0.00006    0.00159    0.00292
C4    1    0.301050    0.082598    0.542219    11.00000    0.01761    0.01836 =
         0.01822   -0.00048    0.00092    0.00234
C5    1    0.275010    0.016658    0.652655    11.00000    0.02003    0.02017 =
         0.01790    0.00055    0.00027    0.00184
C6    1    0.395770    0.239303    0.473152    11.00000    0.03825    0.02067 =
         0.02542    0.00340    0.00114   -0.00424
PART   1
C7    1    0.305752    0.202056    0.712180    10.90000    0.03750    0.02151 =
         0.02114   -0.00483    0.00338   -0.00082
H72   2    0.153588    0.212243    0.712215    10.90000    0.03529
H81   2   10.525160   10.137030   10.821400    10.90000    0.04283
H82   2   10.307890   10.149110   10.908030    10.90000    0.02676
PART   0
C8    1    0.364606    0.134343    0.820776    11.00000    0.05015    0.02565 =
         0.02021   -0.00430    0.00037   -0.00400
C9    1    0.268024   -0.023911    0.894088    11.00000    0.04087    0.02897 =
         0.01819    0.00390   -0.00076   -0.00367
C10   1    0.260707    0.103212    0.285516    11.00000    0.03080    0.02562 =
         0.01971   -0.00142    0.00067    0.00000
PART   2
C7A   1    0.408741    0.193973    0.718524    10.10000    0.01931
AFIX   1
H73   2    0.530300    0.197900    0.733900    10.10000    0.05000
H83   2    0.502300    0.129800    0.857000    10.10000    0.05000
H84   2    0.209410    0.139390    0.813380    10.10000    0.05000
AFIX   0
PART   0
H61   2    0.473526    0.211954    0.398847    11.00000    0.03347
H62   2    0.463867    0.286983    0.517726    11.00000    0.03381
H63   2    0.271623    0.264707    0.437004    11.00000    0.03765
H71   2    0.367465    0.260180    0.731182    11.00000    0.03633
H91   2    0.134015   -0.048848    0.885472    11.00000    0.04324
H92   2    0.355396   -0.077440    0.886811    11.00000    0.04351
H93   2    0.281438    0.003344    0.981484    11.00000    0.04256
 
HKLF 4
 
REM  s164 in P2(1)/n
REM R1 =  0.0379 for   2194 Fo > 4sig(Fo)  and  0.0444 for all   2608 data
REM    183 parameters refined using      0 restraints
 
END  
     
WGHT      0.0663      0.1990 
REM Highest difference peak  0.385,  deepest hole -0.225,  1-sigma level  0.050
Q1    1   0.2309  0.0048  0.4028  11.00000  0.05    0.33
Q2    1   0.2887  0.0499  0.5989  11.00000  0.05    0.33
Q3    1   0.2147 -0.0725  0.4442  11.00000  0.05    0.32
Q4    1   0.2870  0.0681  0.4727  11.00000  0.05    0.30
Q5    1   0.2050 -0.0813  0.5665  11.00000  0.05    0.28
Q6    1   0.2854  0.0172  0.8278  11.00000  0.05    0.26
Q7    1   0.2719  0.0806  0.3493  11.00000  0.05    0.25
Q8    1   0.2296 -0.0252  0.6346  11.00000  0.05    0.25
Q9    1   0.3443  0.1670  0.7567  11.00000  0.05    0.25
Q10   1   0.3702  0.2005  0.5239  11.00000  0.05    0.24
