TITL rudi006_a.res in P-1
REM Old TITL rudi006 in P-1
REM SHELXT solution in P-1: R1 0.139, Rweak 0.007, Alpha 0.074
REM <I/s> 0.000 for 0 systematic absences, Orientation as input
REM Formula found by SHELXT: C46 B2 Cl22 In2
CELL 1.54178 15.4516 15.9289 16.4252 105.997 114.897 105.715
ZERR 4 0.0005 0.0005 0.0006 0.001 0.001 0.001
LATT 1
SFAC C H B Cl In N
UNIT 40 96 44 44 4 12
SIMU 0.002 0.004 2 In1 > C9A
SADI 0.002 C19 H19 C20 H20
RIGU In1 > C9A
SADI 0.002 N1 C5 N1 C5A N1 C6 N1 C6A N3 C9A N3 C9 N3 C8A N3 C8
SADI 0.002 N2 C7A N2 C7
SADI 0.002 N1 C1A N1 C1 N3 C4A N3 C4
SADI 0.002 C4 C3 C4A C3A C2 C1 C2A C1A
SADI 0.002 N2 C2 N2 C2A N2 C3A N2 C3

L.S. 20
PLAN  5
SIZE 0.132 0.186 0.236
TEMP -173.15
CONF
BOND
list 4
MORE -1
BOND $H
fmap 2
acta
OMIT -15 16 1
OMIT -5 -1 4
OMIT -4 0 5
OMIT -1 -5 3
OMIT -1 -3 1
OMIT 0 -4 5
OMIT 0 -2 2
OMIT 0 2 0
OMIT 2 0 0
OMIT 4 -4 0
WGHT 0.0608 5.0646
FVAR 0.18969 0.78243
REM <olex2.extras>
REM <HklSrc "%.\\rudi006.hkl">
REM </olex2.extras>

In1   5     0.155080  0.532369  0.701928  11.00000  0.02147  0.02098 =
 0.01737  0.00637  0.00761  0.01566
N1    6     0.324608  0.661090  0.860972  11.00000  0.02983  0.01518 =
 0.01856  0.00917  0.00957  0.00868
N2    6     0.269976  0.451906  0.755482  11.00000  0.02040  0.01493 =
 0.02031  0.01071  0.01317  0.01131
N3    6     0.220136  0.500385  0.585799  11.00000  0.02775  0.01747 =
 0.02006  0.00950  0.01156  0.01001
PART 1
C1    1     0.362749  0.605418  0.913000  21.00000  0.02350  0.01633 =
 0.01869  0.01181  0.01241  0.00859
AFIX 23
H1a   2     0.311817  0.575040  0.929813  21.00000 -1.20000
H1b   2     0.432388  0.649760  0.976364  21.00000 -1.20000
AFIX 0
C2    1     0.374430  0.526679  0.847228  21.00000  0.02085  0.01652 =
 0.01999  0.01137  0.01176  0.01006
AFIX 23
H2a   2     0.422120  0.557091  0.827372  21.00000 -1.20000
H2b   2     0.407761  0.494658  0.886214  21.00000 -1.20000
AFIX 0
C3    1     0.283947  0.406105  0.672691  21.00000  0.02217  0.01675 =
 0.02258  0.00856  0.01421  0.01264
AFIX 23
H3a   2     0.218778  0.344897  0.620504  21.00000 -1.20000
H3b   2     0.343901  0.389208  0.699161  21.00000 -1.20000
AFIX 0
C4    1     0.305758  0.472246  0.625309  21.00000  0.02364  0.01814 =
 0.02179  0.00869  0.01411  0.01089
AFIX 23
H4a   2     0.373651  0.531493  0.676120  21.00000 -1.20000
H4b   2     0.313316  0.438055  0.570247  21.00000 -1.20000
AFIX 0
C5    1     0.401596  0.726317  0.848262  21.00000  0.02763  0.01998 =
 0.01929  0.00669  0.01155  0.00812
AFIX 137
H5a   2     0.419978  0.687332  0.806558  21.00000 -1.50000
H5b   2     0.466122  0.772376  0.914100  21.00000 -1.50000
H5c   2     0.369588  0.762366  0.815725  21.00000 -1.50000
AFIX 0
C6    1     0.290932  0.721019  0.916724  21.00000  0.03248  0.01802 =
 0.01574  0.00727  0.01059  0.01031
AFIX 137
H6a   2     0.264789  0.758558  0.882569  21.00000 -1.50000
H6b   2     0.351776  0.765754  0.985126  21.00000 -1.50000
H6c   2     0.234027  0.678258  0.919237  21.00000 -1.50000
AFIX 0
C7    1     0.219760  0.375913  0.777887  21.00000  0.02498  0.01657 =
 0.02303  0.01324  0.01351  0.00820
AFIX 137
H7a   2     0.213468  0.406222  0.834467  21.00000 -1.50000
H7b   2     0.263689  0.341754  0.795183  21.00000 -1.50000
H7c   2     0.148793  0.329322  0.718883  21.00000 -1.50000
AFIX 0
C8    1     0.121576  0.419138  0.493391  21.00000  0.03056  0.01979 =
 0.02060  0.00627  0.01135  0.01229
AFIX 137
H8a   2     0.137077  0.395967  0.441716  21.00000 -1.50000
H8b   2     0.067311  0.442093  0.469172  21.00000 -1.50000
H8c   2     0.095240  0.365691  0.508247  21.00000 -1.50000
AFIX 0
C9    1     0.251422  0.582800  0.562454  21.00000  0.03647  0.01914 =
 0.02484  0.01138  0.01486  0.00759
AFIX 137
H9a   2     0.316454  0.637743  0.622368  21.00000 -1.50000
H9b   2     0.194069  0.602694  0.541137  21.00000 -1.50000
H9c   2     0.264444  0.562491  0.508413  21.00000 -1.50000
AFIX 0
PART 2
C1A   1     0.395874  0.616027  0.892146 -21.00000  0.02607  0.01675 =
 0.01974  0.01074  0.01029  0.00769
AFIX 23
H1Aa  2     0.444952  0.652617  0.965894 -21.00000 -1.20000
H1Ab  2     0.439684  0.625153  0.862486 -21.00000 -1.20000
AFIX 0
C2A   1     0.346317  0.508460  0.865872 -21.00000  0.02303  0.01595 =
 0.01988  0.01112  0.01127  0.00998
AFIX 23
H2Aa  2     0.402585  0.486395  0.887552 -21.00000 -1.20000
H2Ab  2     0.308711  0.497884  0.900940 -21.00000 -1.20000
AFIX 0
C3A   1     0.320782  0.432292  0.697649 -21.00000  0.02239  0.01671 =
 0.02164  0.00912  0.01388  0.01150
AFIX 23
H3Aa  2     0.327951  0.371386  0.692177 -21.00000 -1.20000
H3Ab  2     0.392726  0.486397  0.732365 -21.00000 -1.20000
AFIX 0
C4A   1     0.251461  0.422669  0.593723 -21.00000  0.02436  0.01806 =
 0.02152  0.00841  0.01356  0.01133
AFIX 23
H4Aa  2     0.289526  0.416133  0.558420 -21.00000 -1.20000
H4Ab  2     0.185581  0.360923  0.556686 -21.00000 -1.20000
AFIX 0
C5A   1     0.401993  0.745093  0.866630 -21.00000  0.02556  0.01816 =
 0.01686  0.00621  0.01472  0.01126
AFIX 137
H5Aa  2     0.435881  0.721830  0.832641 -21.00000 -1.50000
H5Ab  2     0.456469  0.790669  0.937080 -21.00000 -1.50000
H5Ac  2     0.364758  0.778283  0.833909 -21.00000 -1.50000
AFIX 0
C6A   1     0.304350  0.698972  0.940914 -21.00000  0.03308  0.01980 =
 0.01665  0.01216  0.01047  0.00308
AFIX 137
H6Aa  2     0.259719  0.732197  0.921952 -21.00000 -1.50000
H6Ab  2     0.372207  0.745059  1.003955 -21.00000 -1.50000
H6Ac  2     0.267733  0.644701  0.949680 -21.00000 -1.50000
AFIX 0
C7A   1     0.195749  0.358226  0.737865 -21.00000  0.02267  0.01526 =
 0.01956  0.01281  0.01343  0.01072
AFIX 137
H7Aa  2     0.157084  0.370420  0.770636 -21.00000 -1.50000
H7Ab  2     0.235952  0.324486  0.765655 -21.00000 -1.50000
H7Ac  2     0.144959  0.317613  0.665614 -21.00000 -1.50000
AFIX 0
C8A   1     0.134239  0.467998  0.481245 -21.00000  0.03265  0.02142 =
 0.02198  0.00845  0.01212  0.00874
AFIX 137
H8Aa  2     0.152460  0.436351  0.434829 -21.00000 -1.50000
H8Ab  2     0.126319  0.524539  0.472731 -21.00000 -1.50000
H8Ac  2     0.067165  0.421698  0.467072 -21.00000 -1.50000
AFIX 0
C9A   1     0.319478  0.569235  0.602450 -21.00000  0.02957  0.01861 =
 0.02242  0.00914  0.01226  0.00986
AFIX 137
H9Aa  2     0.381172  0.573833  0.659262 -21.00000 -1.50000
H9Ab  2     0.320874  0.633699  0.616990 -21.00000 -1.50000
H9Ac  2     0.321979  0.545632  0.542092 -21.00000 -1.50000
AFIX 0

PART 0
In2   5     0.656447  1.010370  0.710723  11.00000  0.01702  0.01839 =
 0.01734  0.00888  0.00923  0.01164
N4    6     0.589491  0.835945  0.588572  11.00000  0.01439  0.01898 =
 0.01726  0.00710  0.00669  0.00748
N5    6     0.813496  0.976648  0.749706  11.00000  0.01306  0.01581 =
 0.01608  0.00772  0.00846  0.00615
N6    6     0.715392  0.992334  0.871681  11.00000  0.01656  0.01664 =
 0.01492  0.00546  0.00868  0.00999
C10   1     0.682519  0.834700  0.583918  11.00000  0.01983  0.02117 =
 0.01624  0.00575  0.01036  0.01004
AFIX 23
H10a  2     0.698441  0.874844  0.550963  11.00000 -1.20000
H10b  2     0.665127  0.767068  0.542590  11.00000 -1.20000
AFIX 0
C11   1     0.780203  0.873402  0.687182  11.00000  0.01862  0.02054 =
 0.02008  0.00863  0.01264  0.01255
AFIX 23
H11a  2     0.764322  0.833768  0.720583  11.00000 -1.20000
H11b  2     0.839249  0.867482  0.680400  11.00000 -1.20000
AFIX 0
C12   1     0.871951  1.003047  0.858150  11.00000  0.01415  0.02194 =
 0.01787  0.00937  0.00739  0.00901
AFIX 23
H12a  2     0.907575  1.074893  0.896901  11.00000 -1.20000
H12b  2     0.927816  0.980127  0.873788  11.00000 -1.20000
AFIX 0
C13   1     0.799773  0.959470  0.890700  11.00000  0.01845  0.02009 =
 0.01580  0.00796  0.00931  0.01295
AFIX 23
H13a  2     0.766383  0.887517  0.854040  11.00000 -1.20000
H13b  2     0.843016  0.978201  0.963212  11.00000 -1.20000
AFIX 0
C14   1     0.507105  0.826637  0.492856  11.00000  0.02018  0.02446 =
 0.01811  0.00630  0.00192  0.00503
AFIX 137
H14a  2     0.447345  0.830798  0.498033  11.00000 -1.50000
H14b  2     0.481774  0.763635  0.438243  11.00000 -1.50000
H14c  2     0.537741  0.879325  0.479028  11.00000 -1.50000
AFIX 0
C15   1     0.543023  0.755580  0.607871  11.00000  0.02196  0.02103 =
 0.02545  0.00897  0.01397  0.00808
AFIX 137
H15a  2     0.596857  0.761630  0.671401  11.00000 -1.50000
H15b  2     0.519018  0.693135  0.553221  11.00000 -1.50000
H15c  2     0.482298  0.758537  0.611824  11.00000 -1.50000
AFIX 0
C16   1     0.881467  1.041059  0.728858  11.00000  0.01868  0.03101 =
 0.02496  0.01685  0.01291  0.01194
AFIX 137
H16a  2     0.844319  1.021802  0.656676  11.00000 -1.50000
H16b  2     0.948336  1.035380  0.751014  11.00000 -1.50000
H16c  2     0.896800  1.108693  0.765065  11.00000 -1.50000
AFIX 0
C17   1     0.758957  1.092859  0.949034  11.00000  0.02468  0.01617 =
 0.01922  0.00463  0.01236  0.01060
AFIX 137
H17a  2     0.815537  1.137350  0.947476  11.00000 -1.50000
H17b  2     0.788062  1.094206  1.015410  11.00000 -1.50000
H17c  2     0.702019  1.113349  0.935253  11.00000 -1.50000
AFIX 0
C18   1     0.630003  0.927087  0.874557  11.00000  0.02162  0.02375 =
 0.02309  0.00958  0.01460  0.01018
AFIX 137
H18a  2     0.576890  0.951858  0.866766  11.00000 -1.50000
H18b  2     0.660077  0.924274  0.938958  11.00000 -1.50000
H18c  2     0.596103  0.861620  0.819865  11.00000 -1.50000
AFIX 0

Cl1   4     0.081231  1.113143  0.671775  11.00000  0.01581  0.01670 =
 0.01888  0.00936  0.00909  0.01130
Cl2   4    -0.052771  0.854910  0.555595  11.00000  0.01050  0.01745 =
 0.02177  0.00804  0.00476  0.00375
Cl3   4     0.087538  0.762269  0.455994  11.00000  0.02515  0.01728 =
 0.01917 -0.00017  0.00500  0.00942
Cl4   4     0.307015  0.962431  0.511178  11.00000  0.03166  0.03150 =
 0.02551  0.01798  0.02047  0.02026
Cl5   4     0.305071  1.182809  0.644144  11.00000  0.02220  0.01704 =
 0.03105  0.01657  0.01704  0.01122
Cl6   4     0.124630  0.984976  0.833140  11.00000  0.02163  0.03625 =
 0.02213  0.01954  0.01593  0.01771
Cl7   4     0.129770  0.762679  0.696907  11.00000  0.02084  0.01709 =
 0.03584  0.01890  0.01107  0.00699
Cl8   4     0.358713  0.836755  0.666228  11.00000  0.02372  0.01814 =
 0.02636  0.00982  0.01241  0.01639
Cl9   4     0.494610  1.103760  0.787808  11.00000  0.01094  0.01839 =
 0.02774  0.00900  0.00961  0.00638
Cl10  4     0.348559  1.195738  0.889147  11.00000  0.01665  0.01621 =
 0.01854 -0.00041  0.00540  0.00747
Cl11  4     0.381835  0.976682  0.900411  11.00000  0.01795  0.02779 =
 0.01583  0.01300  0.00649  0.01453
C19   1     0.150580  0.975836  0.574961  11.00000  0.01516  0.01379 =
 0.01449  0.00819  0.00701  0.00749
H19   2     0.104893  0.978034  0.508459  11.00000 -1.20000
B1    3     0.154791  1.044685  0.678843  11.00000  0.01041  0.01491 =
 0.01369  0.00716  0.00547  0.00705
B2    3     0.087937  0.914296  0.620244  11.00000  0.00876  0.01231 =
 0.01364  0.00688  0.00438  0.00394
B3    3     0.157520  0.868751  0.570621  11.00000  0.01617  0.01297 =
 0.01620  0.00542  0.00674  0.00713
B4    3     0.268128  0.971366  0.598621  11.00000  0.01783  0.01262 =
 0.01677  0.00719  0.00967  0.00909
B5    3     0.266224  1.079961  0.664914  11.00000  0.01447  0.01302 =
 0.01730  0.00725  0.00938  0.00738
B6    3     0.174582  0.980368  0.753042  11.00000  0.01384  0.01400 =
 0.01375  0.00794  0.00635  0.00776
B7    3     0.176799  0.871727  0.686319  11.00000  0.01234  0.01170 =
 0.01731  0.00784  0.00596  0.00568
B8    3     0.288183  0.906940  0.671991  11.00000  0.01249  0.01185 =
 0.01536  0.00638  0.00632  0.00635
B9    3     0.355064  1.038078  0.730773  11.00000  0.01196  0.01059 =
 0.01610  0.00489  0.00824  0.00586
B10   3     0.284945  1.083491  0.780608  11.00000  0.01158  0.01287 =
 0.01474  0.00563  0.00693  0.00634
B11   3     0.299089  0.976444  0.785537  11.00000  0.01201  0.01405 =
 0.01444  0.00861  0.00542  0.00694

Cl12  4     0.751849  0.381378  0.648250  11.00000  0.02753  0.02548 =
 0.02394  0.00198  0.01242  0.01175
Cl13  4     0.981920  0.607907  0.790010  11.00000  0.01958  0.03584 =
 0.03050  0.02042  0.01958  0.01574
Cl14  4     1.061755  0.687280  1.048101  11.00000  0.01222  0.01811 =
 0.02227  0.00903  0.00527  0.00605
Cl15  4     0.879945  0.512247  1.062039  11.00000  0.02116  0.03034 =
 0.02647  0.02067  0.01564  0.01681
Cl16  4     0.682270  0.321245  0.813410  11.00000  0.02008  0.01480 =
 0.04032  0.01415  0.01299  0.00555
Cl17  4     0.717789  0.606646  0.647027  11.00000  0.02474  0.03311 =
 0.01894  0.01630  0.01241  0.01607
Cl18  4     0.919983  0.800807  0.900128  11.00000  0.01888  0.01392 =
 0.02781  0.01193  0.00848  0.00680
Cl19  4     0.853347  0.740762  1.075234  11.00000  0.02865  0.02550 =
 0.01836  0.00581  0.01313  0.01757
Cl20  4     0.611439  0.507067  0.926017  11.00000  0.02057  0.04360 =
 0.03692  0.02858  0.02232  0.02058
Cl21  4     0.528766  0.425835  0.662732  11.00000  0.01174  0.02371 =
 0.02429  0.00565  0.00434  0.00546
Cl22  4     0.638480  0.683939  0.825973  11.00000  0.01988  0.02473 =
 0.02776  0.01527  0.01372  0.01750
C20   1     0.865135  0.506032  0.870216  11.00000  0.01201  0.01343 =
 0.01943  0.00591  0.00956  0.00688
H20   2     0.910878  0.468132  0.879205  11.00000 -1.20000
B12   3     0.767999  0.473621  0.749985  11.00000  0.01363  0.01547 =
 0.01760  0.00526  0.00733  0.00735
B13   3     0.885338  0.587530  0.822162  11.00000  0.01440  0.01601 =
 0.01896  0.00882  0.01109  0.00812
B14   3     0.925406  0.627404  0.951055  11.00000  0.01225  0.01284 =
 0.01690  0.00565  0.00799  0.00564
B15   3     0.832833  0.539152  0.958297  11.00000  0.01434  0.01762 =
 0.01961  0.01119  0.01062  0.00963
B16   3     0.735252  0.443309  0.834210  11.00000  0.01188  0.01436 =
 0.02493  0.00889  0.01054  0.00560
B17   3     0.757732  0.583474  0.754045  11.00000  0.01444  0.01874 =
 0.01590  0.00890  0.00877  0.00875
B18   3     0.856033  0.678890  0.878462  11.00000  0.01619  0.01420 =
 0.01954  0.00988  0.01107  0.00953
B19   3     0.823763  0.649727  0.963896  11.00000  0.01319  0.01548 =
 0.01576  0.00628  0.00757  0.00744
B20   3     0.705806  0.535011  0.890956  11.00000  0.01393  0.01906 =
 0.01952  0.01078  0.00988  0.01011
B21   3     0.665357  0.494369  0.761536  11.00000  0.01171  0.01463 =
 0.01998  0.00716  0.00846  0.00640
B22   3     0.719653  0.621445  0.841642  11.00000  0.01398  0.01581 =
 0.01490  0.00772  0.00751  0.00919
HKLF 4

END
