TITL rudi003_a.res in P-1
REM Old TITL rudi003 in P-1
REM SHELXT solution in P-1: R1 0.115, Rweak 0.009, Alpha 0.041
REM <I/s> 0.000 for 0 systematic absences, Orientation as input
REM Formula found by SHELXT: C47 N Cl11 In
CELL 1.54178 12.1607 12.7895 17.591 94.759 92.161 112.2
ZERR 2 0.0005 0.0005 0.0008 0.002 0.002 0.002
LATT 1
SFAC C H B N Cl In
UNIT 72 100 22 2 22 2

L.S. 20
PLAN  17
SIZE 0.136 0.202 0.228
TEMP -173.15
CONF
BOND
list 4
fmap 2
ACTA
MORE -1
BOND $H
OMIT -4 0 3
OMIT -1 1 1
OMIT 12 3 5
WGHT 0.0545 7.0482
FVAR 0.3468
REM <olex2.extras>
REM <HklSrc "%.\\rudi003.hkl">
REM </olex2.extras>

In1   6     0.369364  0.622468  0.663402  11.00000  0.02419  0.01687 =
 0.02862  0.00622  0.00620  0.00728
N1    4     0.432629  0.829771  0.728423  11.00000  0.01173  0.01451 =
 0.00933  0.00175  0.00099  0.00643
C1    1     0.519860  0.751347  0.881509  11.00000  0.01403  0.01657 =
 0.01012 -0.00036  0.00040  0.00736
C2    1     0.492226  0.682902  0.941521  11.00000  0.01862  0.01549 =
 0.01207  0.00076 -0.00006  0.01055
AFIX 43
H2    2     0.539817  0.640931  0.952313  11.00000 -1.20000
AFIX 0
C3    1     0.397607  0.673955  0.986043  11.00000  0.01697  0.01285 =
 0.00844 -0.00087  0.00114  0.00494
C4    1     0.329122  0.735863  0.969312  11.00000  0.01834  0.02117 =
 0.01191  0.00341  0.00464  0.01134
AFIX 43
H4    2     0.265091  0.731794  0.999816  11.00000 -1.20000
AFIX 0
C5    1     0.351201  0.803784  0.909244  11.00000  0.01739  0.01777 =
 0.01179  0.00031  0.00014  0.00851
C6    1     0.446923  0.810493  0.864697  11.00000  0.01324  0.01482 =
 0.00760  0.00032 -0.00153  0.00530
C7    1     0.629299  0.762134  0.838921  11.00000  0.02004  0.02936 =
 0.01115  0.00732  0.00513  0.01402
AFIX 13
H7    2     0.634502  0.812885  0.797760  11.00000 -1.20000
AFIX 0
C8    1     0.742740  0.816642  0.893069  11.00000  0.01648  0.03237 =
 0.02445  0.00387  0.00307  0.00763
AFIX 137
H8a   2     0.747833  0.890874  0.916208  11.00000 -1.50000
H8b   2     0.812660  0.826377  0.864150  11.00000 -1.50000
H8c   2     0.740089  0.767446  0.933387  11.00000 -1.50000
AFIX 0
C9    1     0.623472  0.647970  0.801490  11.00000  0.03093  0.03985 =
 0.02724 -0.00861  0.00323  0.02140
AFIX 137
H9a   2     0.629553  0.600630  0.841211  11.00000 -1.50000
H9b   2     0.689479  0.660306  0.768510  11.00000 -1.50000
H9c   2     0.547642  0.609668  0.770714  11.00000 -1.50000
AFIX 0
C10   1     0.369965  0.599065  1.050631  11.00000  0.02343  0.01820 =
 0.01408  0.00545  0.00427  0.01279
AFIX 13
H10   2     0.426563  0.559146  1.050770  11.00000 -1.20000
AFIX 0
C11   1     0.388743  0.669545  1.127931  11.00000  0.02893  0.02805 =
 0.01227  0.00297  0.00467  0.01611
AFIX 137
H11a  2     0.467549  0.731299  1.132421  11.00000 -1.50000
H11b  2     0.383422  0.621049  1.169075  11.00000 -1.50000
H11c  2     0.327309  0.701525  1.131912  11.00000 -1.50000
AFIX 0
C12   1     0.243046  0.508428  1.039686  11.00000  0.03094  0.02302 =
 0.02134  0.00664  0.00671  0.00835
AFIX 137
H12a  2     0.185647  0.545417  1.040655  11.00000 -1.50000
H12b  2     0.229890  0.459147  1.081028  11.00000 -1.50000
H12c  2     0.232489  0.462796  0.990378  11.00000 -1.50000
AFIX 0
C13   1     0.272728  0.869966  0.894274  11.00000  0.02474  0.03102 =
 0.01521  0.00720  0.00539  0.01944
AFIX 13
H13   2     0.285304  0.894102  0.841592  11.00000 -1.20000
AFIX 0
C14   1     0.311571  0.978158  0.950846  11.00000  0.04002  0.02902 =
 0.02669  0.00663  0.00840  0.02509
AFIX 137
H14a  2     0.298159  0.957065  1.003007  11.00000 -1.50000
H14b  2     0.264913  1.023107  0.938165  11.00000 -1.50000
H14c  2     0.396365  1.023170  0.947377  11.00000 -1.50000
AFIX 0
C15   1     0.139692  0.799775  0.897487  11.00000  0.02300  0.04369 =
 0.02661  0.01287  0.00544  0.02118
AFIX 137
H15a  2     0.118123  0.727063  0.865954  11.00000 -1.50000
H15b  2     0.093400  0.841442  0.878036  11.00000 -1.50000
H15c  2     0.122401  0.785892  0.950529  11.00000 -1.50000
AFIX 0
C16   1     0.469834  0.883218  0.800115  11.00000  0.01180  0.01607 =
 0.01315  0.00228  0.00278  0.00654
C17   1     0.522284  1.000559  0.811872  11.00000  0.01861  0.01784 =
 0.01139 -0.00230 -0.00048  0.00669
AFIX 43
H17   2     0.548832  1.037450  0.862126  11.00000 -1.20000
AFIX 0
C18   1     0.536074  1.064356  0.750087  11.00000  0.01843  0.01185 =
 0.02023  0.00026  0.00192  0.00348
AFIX 43
H18   2     0.572991  1.144843  0.757717  11.00000 -1.20000
AFIX 0
C19   1     0.495601  1.009597  0.677562  11.00000  0.01590  0.01479 =
 0.01283  0.00287  0.00107  0.00473
AFIX 43
H19   2     0.502722  1.051688  0.634712  11.00000 -1.20000
AFIX 0
C20   1     0.444407  0.892095  0.668479  11.00000  0.01228  0.01150 =
 0.01159  0.00083 -0.00008  0.00473
C21   1     0.272549  0.771369  0.576070  11.00000  0.01281  0.01140 =
 0.01243  0.00288  0.00085  0.00777
C22   1     0.229594  0.692693  0.511611  11.00000  0.01114  0.01602 =
 0.01194  0.00094  0.00000  0.00530
AFIX 43
H22   2     0.145942  0.657035  0.500072  11.00000 -1.20000
AFIX 0
C23   1     0.305253  0.664049  0.463004  11.00000  0.01638  0.01325 =
 0.01003 -0.00051  0.00041  0.00635
C24   1     0.427709  0.718077  0.480789  11.00000  0.01369  0.01698 =
 0.01408 -0.00074  0.00288  0.00692
AFIX 43
H24   2     0.480174  0.701058  0.447829  11.00000 -1.20000
AFIX 0
C25   1     0.476227  0.796584  0.545523  11.00000  0.01293  0.01434 =
 0.00953  0.00209  0.00100  0.00392
C26   1     0.397555  0.822166  0.593106  11.00000  0.01339  0.01127 =
 0.00703  0.00040 -0.00161  0.00412
C27   1     0.186974  0.802975  0.625143  11.00000  0.01492  0.01774 =
 0.01594 -0.00348  0.00271  0.01027
AFIX 13
H27   2     0.234166  0.876846  0.656111  11.00000 -1.20000
AFIX 0
C28   1     0.089468  0.820670  0.576614  11.00000  0.01659  0.02052 =
 0.02616  0.00270  0.00285  0.01156
AFIX 137
H28a  2     0.125987  0.873296  0.538916  11.00000 -1.50000
H28b  2     0.044275  0.852382  0.609787  11.00000 -1.50000
H28c  2     0.035734  0.747657  0.550081  11.00000 -1.50000
AFIX 0
C29   1     0.130433  0.715802  0.681188  11.00000  0.02721  0.04579 =
 0.01834  0.01101  0.00980  0.02431
AFIX 137
H29a  2     0.085013  0.641715  0.652593  11.00000 -1.50000
H29b  2     0.076980  0.740137  0.711777  11.00000 -1.50000
H29c  2     0.193098  0.709732  0.715083  11.00000 -1.50000
AFIX 0
C30   1     0.251406  0.575551  0.395316  11.00000  0.01561  0.01781 =
 0.01175 -0.00265  0.00057  0.00660
AFIX 13
H30   2     0.181935  0.589432  0.372941  11.00000 -1.20000
AFIX 0
C31   1     0.333164  0.582159  0.332703  11.00000  0.03227  0.03776 =
 0.02166 -0.01596  0.01106 -0.00550
AFIX 137
H31a  2     0.368310  0.660531  0.319782  11.00000 -1.50000
H31b  2     0.288057  0.532251  0.287441  11.00000 -1.50000
H31c  2     0.396619  0.558019  0.349918  11.00000 -1.50000
AFIX 0
C32   1     0.202618  0.457864  0.421283  11.00000  0.08608  0.01822 =
 0.02406 -0.00397  0.00396 -0.00678
AFIX 137
H32a  2     0.268130  0.440683  0.443623  11.00000 -1.50000
H32b  2     0.162676  0.402108  0.377342  11.00000 -1.50000
H32c  2     0.145427  0.454519  0.459716  11.00000 -1.50000
AFIX 0
C33   1     0.610995  0.851658  0.561883  11.00000  0.00872  0.02347 =
 0.01616 -0.00370  0.00308  0.00272
AFIX 13
H33   2     0.628019  0.897093  0.613087  11.00000 -1.20000
AFIX 0
C34   1     0.667052  0.932579  0.502701  11.00000  0.01771  0.02480 =
 0.02723  0.00204  0.00601  0.00188
AFIX 137
H34a  2     0.650924  0.890080  0.451823  11.00000 -1.50000
H34b  2     0.753295  0.968828  0.514982  11.00000 -1.50000
H34c  2     0.633014  0.990906  0.503211  11.00000 -1.50000
AFIX 0
C35   1     0.667080  0.762931  0.565019  11.00000  0.01709  0.03288 =
 0.03128 -0.00044 -0.00135  0.01084
AFIX 137
H35a  2     0.630260  0.711809  0.603467  11.00000 -1.50000
H35b  2     0.752791  0.801264  0.578766  11.00000 -1.50000
H35c  2     0.654055  0.718979  0.514829  11.00000 -1.50000
AFIX 0
Cl1   5    -0.190168  0.150882  0.859208  11.00000  0.01875  0.03699 =
 0.02539  0.00601  0.00667  0.01175
Cl2   5    -0.074169  0.424557  0.791389  11.00000  0.02764  0.02588 =
 0.02229 -0.00049  0.00366  0.02016
Cl3   5     0.239401  0.521686  0.813830  11.00000  0.02395  0.01480 =
 0.01907 -0.00314 -0.00162  0.00078
Cl4   5     0.316249  0.308099  0.892305  11.00000  0.01993  0.03907 =
 0.02182 -0.00299 -0.00665  0.01500
Cl5   5     0.047244  0.080111  0.920916  11.00000  0.03415  0.02825 =
 0.01641  0.01002  0.00389  0.01561
Cl6   5    -0.111361 -0.050979  0.727690  11.00000  0.03069  0.01243 =
 0.02284  0.00219  0.00260  0.00104
Cl7   5    -0.189972  0.168707  0.647311  11.00000  0.01237  0.02249 =
 0.01781  0.00047 -0.00354  0.00505
Cl8   5     0.087203  0.405090  0.617767  11.00000  0.02179  0.01513 =
 0.01498  0.00436  0.00084  0.00479
Cl9   5     0.339576  0.331832  0.683812  11.00000  0.01255  0.02814 =
 0.02541  0.00186  0.00713  0.00604
Cl10  5     0.217994  0.052180  0.752566  11.00000  0.03478  0.02984 =
 0.02309  0.00044  0.00085  0.02612
Cl11  5     0.068660  0.111827  0.583455  11.00000  0.02605  0.01944 =
 0.01156 -0.00299  0.00182  0.01151
C36   1     0.067339  0.292552  0.848218  11.00000  0.01408  0.01744 =
 0.01319 -0.00082  0.00053  0.00790
AFIX 153
H36   2     0.067065  0.333345  0.907026  11.00000 -1.20000
AFIX 0
B1    3    -0.062623  0.190227  0.807296  11.00000  0.01397  0.01855 =
 0.01294  0.00169  0.00364  0.00736
B2    3    -0.004400  0.327347  0.773882  11.00000  0.01662  0.01436 =
 0.01190 -0.00186 -0.00047  0.00724
B3    3     0.154616  0.376690  0.785034  11.00000  0.01425  0.01812 =
 0.01161  0.00057  0.00064  0.00701
B4    3     0.192301  0.268719  0.825400  11.00000  0.01422  0.01901 =
 0.01484 -0.00114  0.00060  0.00871
B5    3     0.057700  0.153555  0.839268  11.00000  0.01796  0.01898 =
 0.01427  0.00279  0.00400  0.00948
B6    3    -0.020035  0.095137  0.747371  11.00000  0.01638  0.01507 =
 0.01315  0.00264  0.00311  0.00627
B7    3    -0.057823  0.202819  0.707437  11.00000  0.00905  0.01631 =
 0.01344  0.00092  0.00309  0.00560
B8    3     0.077767  0.318871  0.693661  11.00000  0.01140  0.01180 =
 0.01475 -0.00271  0.00192  0.00421
B9    3     0.199798  0.282649  0.725225  11.00000  0.01217  0.01478 =
 0.01371 -0.00182  0.00093  0.00533
B10   3     0.139878  0.144632  0.759181  11.00000  0.01641  0.01953 =
 0.01165  0.00047  0.00071  0.00941
B11   3     0.068433  0.174698  0.676948  11.00000  0.01132  0.01207 =
 0.01466 -0.00072  0.00257  0.00609
HKLF 4

END
