TITL S164 IN P2(1)/N
CELL 0.71073 6.9196 14.5749 9.7248 90 90.637 90
ZERR 4 0.0001 0.0002 0.0001 0 0.001 0
LATT 1
SYMM 0.5-X,0.5+Y,0.5-Z
SFAC C H F N 
UNIT 40.000 40.000 8.000 16.000
L.S. 4
PLAN 20
BOND 
FMAP 2
EADP C2A C2B C3A C3B
OMIT -4 52
WGHT 0.0475 0.2761 
FVAR 0.36856 0.7873 

F1    3     0.13118  0.81495  0.48749  11.00000  0.04138  0.01906  0.03484 =
    -0.00274 -0.00484 -0.00279 
F2    3     0.16745  0.92634  0.26234  11.00000  0.03647  0.03168  0.02134 =
    -0.00770 -0.00321  0.00014 
N1    4     0.36220  1.16932  0.57638  11.00000  0.02811  0.01995  0.02020 =
    -0.00068  0.00203 -0.00110 
N4    4     0.30283  1.04240  0.78521  11.00000  0.03656  0.02445  0.01814 =
    0.00056 -0.00080 -0.00340 
N6    4     0.22187  0.93031  0.62970  11.00000  0.02298  0.02151  0.02370 =
    0.00071 -0.00097  0.00088 
N12   4     0.25128  1.13884  0.18045  11.00000  0.05549  0.03669  0.02429 =
    0.00324 -0.00160 -0.00425 
PART 1
C2A   1     0.30356  1.20216  0.71198  10.85000  0.02971  0.02562  0.02200 =
    -0.00498  0.00141 -0.00109 
AFIX 23
H2AA  2     0.16413  1.20865  0.71442  10.85000 -1.50000 
H2AB  2     0.36095  1.26173  0.73014  10.85000 -1.50000 
PART 2
AFIX 0
C2B   1     0.39167  1.19602  0.71998  10.15000  0.02971  0.02562  0.02200 =
    -0.00498  0.00141 -0.00109 
AFIX 23
H2BA  2     0.52954  1.19775  0.73895  10.15000 -1.50000 
H2BB  2     0.34239  1.25779  0.73183  10.15000 -1.50000 
PART 1
AFIX 0
C3A   1     0.36972  1.13405  0.82045  10.85000  0.02971  0.02562  0.02200 =
    -0.00498  0.00141 -0.00109 
AFIX 23
H3AA  2     0.50970  1.13443  0.82702  10.85000 -1.50000 
H3AB  2     0.31892  1.15170  0.90918  10.85000 -1.50000 
PART 2
AFIX 0
C3B   1     0.30198  1.13727  0.82068  10.15000  0.02971  0.02562  0.02200 =
    -0.00498  0.00141 -0.00109 
AFIX 23
H3BA  2     0.36880  1.14496  0.90813  10.15000 -1.50000 
H3BB  2     0.16927  1.15686  0.83269  10.15000 -1.50000 
PART 0
AFIX 0
C5    1     0.27483  1.01665  0.65260  11.00000  0.01933  0.02198  0.02088 =
    0.00023  0.00018  0.00258 
C7    1     0.18847  0.90288  0.50224  11.00000  0.02238  0.01807  0.02761 =
    -0.00251 -0.00159  0.00140 
C8    1     0.20619  0.95726  0.39080  11.00000  0.02182  0.02566  0.01996 =
    -0.00480 -0.00148  0.00339 
C9    1     0.26213  1.04975  0.40949  11.00000  0.01878  0.02356  0.01997 =
    0.00092  0.00191  0.00365 
C10   1     0.30101  1.08257  0.54216  11.00000  0.01700  0.02070  0.02093 =
    -0.00086  0.00119  0.00294 
C11   1     0.39571  1.23932  0.47317  11.00000  0.03818  0.02212  0.02764 =
    0.00323  0.00122 -0.00436 
AFIX 137
H11A  2     0.47102  1.21395  0.40009  11.00000 -1.50000 
H11B  2     0.46424  1.28981  0.51421  11.00000 -1.50000 
H11C  2     0.27402  1.26049  0.43696  11.00000 -1.50000 
AFIX 0
C12   1     0.26079  1.10332  0.28540  11.00000  0.03019  0.02672  0.02163 =
    -0.00258  0.00087 -0.00000 
C41   1     0.26799  0.97607  0.89415  11.00000  0.04068  0.03110  0.02090 =
    0.00301 -0.00036 -0.00362 
AFIX 137
H41A  2     0.35684  0.92584  0.88580  11.00000 -1.50000 
H41B  2     0.13794  0.95354  0.88651  11.00000 -1.50000 
H41C  2     0.28623  1.00509  0.98195  11.00000 -1.50000 
HKLF 4 1 1 0 0 0 1 0 0 0 1
END

REM S164 IN P2(1)/N
REM R1 = 0.0353 for 1701 Fo > 4sig(Fo) and 0.0395 for all 1929 data
REM 148 parameters refined using 0 restraints
REM Highest difference peak 0.266, deepest hole -0.378, 1-sigma level 0.120
