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TITL 8m in P2(1)2(1)2(1)
CELL 0.71073   5.9645   9.0412  18.3971  90.000  90.000  90.000
ZERR    4.00   0.0004   0.0005   0.0022   0.000   0.000   0.000
LATT -1
SYMM 0.5-X, -Y, 0.5+Z
SYMM -X, 0.5+Y, 0.5-Z
SYMM 0.5+X, 0.5-Y, -Z
SFAC C  H  O  S  
UNIT 44 40 8 4
L.S. 4
EXTI  0.01667
ANIS
ACTA
BOND
FMAP 2
PLAN 20
WGHT  0.034500  0.096400
FVAR  0.708750
S1     4   0.190633  0.818749  0.759710 11.000000  0.044270  0.035160 =
           0.043190 -0.003570 -0.008250  0.005660
O1     3   0.158301  1.089178  0.870694 11.000000  0.061980  0.043100 =
           0.054530 -0.008020 -0.012860  0.018960
O2     3   0.664485  0.697370  0.823170 11.000000  0.045830  0.049190 =
           0.059260 -0.010650 -0.001550  0.009020
C1     1   0.489668  0.997922  0.931961 11.000000  0.046530  0.031720 =
           0.033940  0.002950 -0.006500 -0.008190
C2     1   0.514142  1.087654  0.992570 11.000000  0.076900  0.039580 =
           0.037070 -0.000460 -0.004790 -0.003150
AFIX 43
H2A    2   0.411526  1.162172  1.002936 11.000000 -1.200000
AFIX 0
C3     1   0.697670  1.061938  1.037143 11.000000  0.091170  0.051540 =
           0.040900  0.000520 -0.019370 -0.011160
AFIX 43
H3A    2   0.718915  1.120852  1.078005 11.000000 -1.200000
AFIX 0
C4     1   0.849316  0.950850  1.022149 11.000000  0.067250  0.060840 =
           0.050270  0.010750 -0.023500 -0.014220
AFIX 43
H4A    2   0.970612  0.936288  1.053096 11.000000 -1.200000
AFIX 0
C5     1   0.824115  0.860002  0.961459 11.000000  0.048090  0.046840 =
           0.049330  0.006900 -0.005600  0.001080
AFIX 43
H5A    2   0.925931  0.784883  0.951313 11.000000 -1.200000
AFIX 0
C6     1   0.643649  0.885879  0.917495 11.000000  0.041020  0.037440 =
           0.034850  0.004970 -0.001960 -0.004530
C7     1   0.565704  0.805380  0.850009 11.000000  0.040410  0.032920 =
           0.038230  0.005000  0.002180 -0.006390
C8     1   0.364392  0.876286  0.828114 11.000000  0.037610  0.036520 =
           0.034980 -0.001940 -0.002850 -0.000190
C9     1   0.310094  0.999197  0.874698 11.000000  0.047860  0.030680 =
           0.037820  0.001980  0.004110 -0.007260
C10    1   0.164029  0.623602  0.771255 11.000000  0.059000  0.036470 =
           0.060740  0.001050 -0.006560 -0.009410
AFIX 137
H10A   2   0.082568  0.603397  0.815152 11.000000 -1.500000
H10B   2   0.310398  0.579864  0.774267 11.000000 -1.500000
H10C   2   0.084806  0.582542  0.730560 11.000000 -1.500000
AFIX 0
C11    1   0.349802  0.824428  0.677406 11.000000  0.086310  0.058500 =
           0.037850 -0.000200  0.008860 -0.002450
AFIX 137
H11A   2   0.370849  0.925431  0.662829 11.000000 -1.500000
H11B   2   0.270838  0.771994  0.639942 11.000000 -1.500000
H11C   2   0.493184  0.778907  0.685255 11.000000 -1.500000
AFIX 0
HKLF 4
END
4Â¥2011-07-04 20:56:24
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