TITL rudi005_a.res in P2(1)2(1)2(1)
REM Old TITL rudi005 in P2(1)2(1)2(1)
REM SHELXT solution in P2(1)2(1)2(1): R1 0.096, Rweak 0.029, Alpha 0.009
REM <I/s> 2.105 for 29 systematic absences, Orientation as input
REM Flack x = 0.037 ( 0.007 ) from 3453 Parsons' quotients
REM Formula found by SHELXT: C35 N2 I5
CELL 1.54178 11.2013 16.6942 22.1759 90 90 90
ZERR 4 0.0003 0.0004 0.0006 0 0 0
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 I In N
UNIT 144 208 16 4 4
SIMU 0.002 0.004 2 N1 > C36
RIGU N1 > C36

L.S. 20
PLAN  5
SIZE 0.065 0.126 0.131
TEMP -173.15
CONF
BOND
list 4
fmap 2
ACTA
MORE -1
BOND $H
OMIT -4 -1 -1
OMIT -2 -3 -27
OMIT -1 -8 -25
OMIT 0 1 2
OMIT 0 4 26
OMIT 1 1 1
OMIT 6 0 14
OMIT 8 0 0
OMIT 8 8 19
OMIT 13 1 3
OMIT 13 3 1
WGHT 0.0656 10.4711
FVAR 0.19695
REM <olex2.extras>
REM <HklSrc "%.\\rudi005.hkl">
REM </olex2.extras>

I1    3     0.301727  0.538440  0.499559  11.00000  0.01139  0.01793 =
 0.01646 -0.00336 -0.00016  0.00031
I2    3     0.036480  0.619846  0.367444  11.00000  0.01320  0.02349 =
 0.03111  0.01364 -0.00171  0.00353
I3    3    -0.082476  0.508296  0.541055  11.00000  0.01826  0.02977 =
 0.02892  0.00104  0.01011 -0.00156
I4    3     0.079513  0.360787  0.400660  11.00000  0.03675  0.01800 =
 0.01717 -0.00165 -0.00027 -0.00583
In1   4     0.083254  0.507524  0.452830  11.00000  0.01033  0.01401 =
 0.01543  0.00224  0.00006 -0.00002

N1    5     0.606386  0.511640  0.348183  11.00000  0.00482  0.01133 =
 0.01238  0.00108  0.00195 -0.00103
C1    1     0.735418  0.501434  0.361996  11.00000  0.00627  0.01297 =
 0.02077  0.00238 -0.00281 -0.00053
AFIX 137
H1a   2     0.774354  0.472890  0.328763  11.00000 -1.50000
H1b   2     0.744347  0.470531  0.399296  11.00000 -1.50000
H1c   2     0.772578  0.554157  0.367028  11.00000 -1.50000
AFIX 0
C2    1     0.563460  0.586948  0.337633  11.00000  0.00652  0.01207 =
 0.01169  0.00038  0.00175  0.00039
C3    1     0.441044  0.595671  0.329277  11.00000  0.00581  0.01341 =
 0.01265  0.00034  0.00103  0.00132
AFIX 43
H3    2     0.408822  0.647383  0.321873  11.00000 -1.20000
AFIX 0
C4    1     0.366375  0.530876  0.331565  11.00000  0.00637  0.01489 =
 0.01234 -0.00008  0.00131  0.00123
AFIX 43
H4    2     0.282590  0.537986  0.327625  11.00000 -1.20000
AFIX 0
C5    1     0.413494  0.454662  0.339667  11.00000  0.00646  0.01379 =
 0.01137 -0.00077  0.00062 -0.00055
AFIX 43
H5    2     0.362099  0.409401  0.340221  11.00000 -1.20000
AFIX 0
C6    1     0.534344  0.444736  0.346876  11.00000  0.00541  0.01191 =
 0.01045 -0.00031  0.00159 -0.00039
C7    1     0.703655  0.677204  0.281071  11.00000  0.00847  0.01124 =
 0.01241  0.00052  0.00214  0.00053
C8    1     0.773891  0.746459  0.280757  11.00000  0.00700  0.01232 =
 0.01103  0.00101  0.00155  0.00034
AFIX 43
H8    2     0.814495  0.760495  0.244660  11.00000 -1.20000
AFIX 0
C9    1     0.787001  0.795797  0.330988  11.00000  0.00618  0.01198 =
 0.01043  0.00102  0.00130  0.00033
C10   1     0.727904  0.773638  0.383644  11.00000  0.00678  0.01183 =
 0.01115  0.00069  0.00108  0.00129
AFIX 43
H10   2     0.735819  0.806757  0.418250  11.00000 -1.20000
AFIX 0
C11   1     0.657538  0.704865  0.387771  11.00000  0.00760  0.01169 =
 0.01142  0.00112  0.00127  0.00015
C12   1     0.645191  0.657181  0.335644  11.00000  0.00687  0.01068 =
 0.01170  0.00091  0.00170  0.00027
C13   1     0.689677  0.628987  0.223757  11.00000  0.01384  0.01377 =
 0.01403 -0.00026  0.00375 -0.00031
AFIX 13
H13   2     0.631385  0.584963  0.232013  11.00000 -1.20000
AFIX 0
C14   1     0.806432  0.590686  0.204343  11.00000  0.02136  0.02382 =
 0.02115 -0.00302  0.00477  0.00505
AFIX 137
H14a  2     0.865625  0.632595  0.196367  11.00000 -1.50000
H14b  2     0.793421  0.559218  0.167620  11.00000 -1.50000
H14c  2     0.835622  0.555518  0.236509  11.00000 -1.50000
AFIX 0
C15   1     0.638255  0.680971  0.172742  11.00000  0.02197  0.02197 =
 0.01526 -0.00012  0.00209 -0.00103
AFIX 137
H15a  2     0.560025  0.701764  0.184845  11.00000 -1.50000
H15b  2     0.629531  0.648481  0.136200  11.00000 -1.50000
H15c  2     0.692439  0.725796  0.164670  11.00000 -1.50000
AFIX 0
C16   1     0.859995  0.871831  0.332384  11.00000  0.00871  0.01324 =
 0.01125  0.00183  0.00202 -0.00177
AFIX 13
H16   2     0.811670  0.913840  0.353301  11.00000 -1.20000
AFIX 0
C17   1     0.974525  0.858862  0.369034  11.00000  0.01285  0.02019 =
 0.01174  0.00312  0.00196 -0.00427
AFIX 137
H17a  2     0.953797  0.840492  0.409680  11.00000 -1.50000
H17b  2     1.018745  0.909390  0.371713  11.00000 -1.50000
H17c  2     1.024199  0.818420  0.349122  11.00000 -1.50000
AFIX 0
C18   1     0.892379  0.903666  0.269657  11.00000  0.01937  0.01873 =
 0.01804  0.00580  0.00056 -0.00948
AFIX 137
H18a  2     0.925665  0.957731  0.273362  11.00000 -1.50000
H18b  2     0.820553  0.905375  0.244457  11.00000 -1.50000
H18c  2     0.951626  0.868248  0.251044  11.00000 -1.50000
AFIX 0
C19   1     0.594549  0.685016  0.446728  11.00000  0.00950  0.01663 =
 0.01221  0.00175  0.00292  0.00173
AFIX 13
H19   2     0.564103  0.628823  0.443994  11.00000 -1.20000
AFIX 0
C20   1     0.681676  0.689666  0.500340  11.00000  0.00856  0.03097 =
 0.01233  0.00344  0.00188 -0.00039
AFIX 137
H20a  2     0.754083  0.659197  0.490897  11.00000 -1.50000
H20b  2     0.643650  0.667018  0.536302  11.00000 -1.50000
H20c  2     0.702735  0.745743  0.507933  11.00000 -1.50000
AFIX 0
C21   1     0.487897  0.740419  0.456679  11.00000  0.01502  0.02476 =
 0.01539  0.00280  0.00700  0.00702
AFIX 137
H21a  2     0.513940  0.796301  0.453492  11.00000 -1.50000
H21b  2     0.454384  0.730940  0.496872  11.00000 -1.50000
H21c  2     0.426915  0.729576  0.426060  11.00000 -1.50000
AFIX 0
C22   1     0.587588  0.323792  0.407797  11.00000  0.01187  0.01384 =
 0.01274 -0.00036  0.00076  0.00185
C23   1     0.639133  0.247699  0.410536  11.00000  0.01148  0.01401 =
 0.01438  0.00041 -0.00091  0.00173
AFIX 43
H23   2     0.637588  0.219177  0.447597  11.00000 -1.20000
AFIX 0
C24   1     0.692936  0.212328  0.360269  11.00000  0.01043  0.01402 =
 0.01640  0.00014 -0.00122  0.00191
C25   1     0.692596  0.254039  0.305192  11.00000  0.00890  0.01363 =
 0.01442 -0.00075  0.00155  0.00048
AFIX 43
H25   2     0.728112  0.230030  0.270743  11.00000 -1.20000
AFIX 0
C26   1     0.641466  0.329633  0.299980  11.00000  0.00840  0.01340 =
 0.01244  0.00082  0.00194  0.00004
C27   1     0.589832  0.364534  0.351998  11.00000  0.00869  0.01276 =
 0.01177 -0.00061  0.00159  0.00026
C28   1     0.530955  0.359186  0.463565  11.00000  0.01723  0.01661 =
 0.01349 -0.00011  0.00316  0.00425
AFIX 13
H28   2     0.504224  0.414773  0.453563  11.00000 -1.20000
AFIX 0
C29   1     0.420869  0.310817  0.481720  11.00000  0.02199  0.02401 =
 0.01598  0.00136  0.00602  0.00405
AFIX 137
H29a  2     0.362236  0.312154  0.448936  11.00000 -1.50000
H29b  2     0.385632  0.334052  0.518192  11.00000 -1.50000
H29c  2     0.444132  0.255223  0.489677  11.00000 -1.50000
AFIX 0
C30   1     0.618878  0.364586  0.516655  11.00000  0.02622  0.02358 =
 0.01654 -0.00453  0.00260 -0.00358
AFIX 137
H30a  2     0.640820  0.310483  0.529741  11.00000 -1.50000
H30b  2     0.581142  0.393238  0.550187  11.00000 -1.50000
H30c  2     0.690712  0.393479  0.503875  11.00000 -1.50000
AFIX 0
C31   1     0.744038  0.129029  0.364804  11.00000  0.01299  0.01647 =
 0.01907  0.00059 -0.00145  0.00554
AFIX 13
H31   2     0.742550  0.112858  0.408217  11.00000 -1.20000
AFIX 0
C32   1     0.665930  0.069268  0.329322  11.00000  0.02174  0.01737 =
 0.03072 -0.00161 -0.00734  0.00829
AFIX 137
H32a  2     0.661829  0.085795  0.286968  11.00000 -1.50000
H32b  2     0.585329  0.068441  0.346500  11.00000 -1.50000
H32c  2     0.701012  0.015606  0.331959  11.00000 -1.50000
AFIX 0
C33   1     0.872355  0.124744  0.343213  11.00000  0.01276  0.02278 =
 0.02543  0.00125  0.00132  0.00913
AFIX 137
H33a  2     0.907113  0.073219  0.355051  11.00000 -1.50000
H33b  2     0.918385  0.168405  0.361437  11.00000 -1.50000
H33c  2     0.874480  0.129841  0.299201  11.00000 -1.50000
AFIX 0
C34   1     0.634290  0.372733  0.239470  11.00000  0.00932  0.01454 =
 0.01351  0.00190  0.00416 -0.00042
AFIX 13
H34   2     0.633051  0.431566  0.247924  11.00000 -1.20000
AFIX 0
C35   1     0.518926  0.352201  0.206359  11.00000  0.01444  0.01854 =
 0.01426  0.00328  0.00144 -0.00135
AFIX 137
H35a  2     0.519052  0.295243  0.195664  11.00000 -1.50000
H35b  2     0.513072  0.384542  0.169597  11.00000 -1.50000
H35c  2     0.450533  0.363625  0.232541  11.00000 -1.50000
AFIX 0
C36   1     0.741430  0.356197  0.199310  11.00000  0.01598  0.02462 =
 0.01678  0.00438  0.00977  0.00467
AFIX 137
H36a  2     0.814859  0.370310  0.220860  11.00000 -1.50000
H36b  2     0.735297  0.388391  0.162486  11.00000 -1.50000
H36c  2     0.743223  0.299229  0.188686  11.00000 -1.50000
AFIX 0
HKLF 4

END
