TITL rudi004_a.res in P-1
REM Old TITL rudi004 in P-1
REM SHELXT solution in P-1: R1 0.106, Rweak 0.006, Alpha 0.029
REM <I/s> 0.000 for 0 systematic absences, Orientation as input
REM Formula found by SHELXT: C50 B2 Cl22 Ni
CELL 1.54178 11.9319 13.0302 19.2173 93.964 98.56 97.14
ZERR 2 0.0004 0.0004 0.0006 0.002 0.001 0.001
LATT 1
SFAC C H B Cl Ni
UNIT 60 68 44 44 2
DFIX 1.51 C30 C29 C30A C29A
DANG 2.52 C30 C28 C30 C24 C30A C28A C30A C24A
DFIX 1.39 C29 C28 C29 C24 C27 C26 C29A C28A C29A C24A C27A C26A
DANG 2.42 C29 C27 C29A C27A
DANG 2.41 C29 C25 C29A C25A
DFIX 1.38 C28 C27 C26 C25 C25 C24 C28A C27A C26A C25A C25A C24A
DANG 2.39 C28 C26 C28A C26A
DANG 2.4 C27 C25 C26 C24 C27A C25A C26A C24A
SADI C29 C28 C28 C27 C27 C26 C26 C25 C25 C24 C24 C29 C29A C28A C28A C27A =
 C27A C26A C26A C25A C25A C24A C24A C29A
SADI 0.04 C29 C25 C29 C27 C24 C26 C28 C24 C27 C25 C28 C26 C29A C25A C29A =
 C27A C24A C26A C28A C24A C27A C25A C28A C26A
SADI 0.04 C30 C24 C30 C28 C30A C24A C30A C28A
FLAT 0.05 C24 > C30
SIMU 0.002 0.004 2 C24 > C30A
RIGU C24 > C30A
FLAT 0.05 C24A > C30A

L.S. 20
PLAN  5
SIZE 0.146 0.233 0.276
TEMP -173.15
CONF
BOND
list 4
fmap 2
MORE -1
BOND $H
ACTA
OMIT -4 1 1
OMIT -2 -3 3
OMIT 1 13 7
OMIT 2 -14 8
OMIT 2 2 1
OMIT 13 2 3
WGHT 0.0595 4.3069
FVAR 0.30434 0.79536
REM <olex2.extras>
REM <HklSrc "%.\\rudi004.hkl">
REM </olex2.extras>

Ni1   5     0.755889  0.380254  0.752732  11.00000  0.01170  0.01167 =
 0.01518  0.00187  0.00296  0.00318
C1    1     0.578879  0.428388  0.744336  11.00000  0.01094  0.01391 =
 0.01414  0.00209  0.00086  0.00456
AFIX 43
H1    2     0.509571  0.393173  0.717783  11.00000 -1.20000
AFIX 0
C2    1     0.646349  0.501314  0.712708  11.00000  0.01660  0.01324 =
 0.01443  0.00472  0.00246  0.00547
AFIX 43
H2    2     0.622396  0.515355  0.665336  11.00000 -1.20000
AFIX 0
C3    1     0.749618  0.553903  0.750928  11.00000  0.01206  0.01074 =
 0.02098  0.00277  0.00409  0.00257
AFIX 43
H3    2     0.795452  0.603890  0.729791  11.00000 -1.20000
AFIX 0
C4    1     0.784224  0.531538  0.820913  11.00000  0.01027  0.01474 =
 0.01853 -0.00051 -0.00017  0.00215
AFIX 43
H4    2     0.854018  0.566449  0.847054  11.00000 -1.20000
AFIX 0
C5    1     0.716439  0.458139  0.852287  11.00000  0.01416  0.01577 =
 0.01253  0.00013 -0.00009  0.00639
AFIX 43
H5    2     0.741358  0.443263  0.899351  11.00000 -1.20000
AFIX 0
C6    1     0.611187  0.405755  0.814789  11.00000  0.01099  0.01351 =
 0.01438  0.00236  0.00322  0.00513
C7    1     0.536718  0.329453  0.848014  11.00000  0.01517  0.01964 =
 0.01811  0.00879  0.00029  0.00124
AFIX 137
H7a   2     0.489604  0.280018  0.811184  11.00000 -1.50000
H7b   2     0.487040  0.366257  0.874187  11.00000 -1.50000
H7c   2     0.584560  0.291929  0.880510  11.00000 -1.50000
AFIX 0
C8    1     0.721559  0.219331  0.696017  11.00000  0.01509  0.01216 =
 0.02441 -0.00104  0.00688  0.00028
AFIX 43
H8    2     0.649021  0.181141  0.677184  11.00000 -1.20000
AFIX 0
C9    1     0.768076  0.212226  0.766850  11.00000  0.02357  0.01329 =
 0.02402  0.00646  0.00860  0.00673
AFIX 43
H9    2     0.727498  0.168786  0.795114  11.00000 -1.20000
AFIX 0
C10   1     0.874577  0.269306  0.795953  11.00000  0.02232  0.01809 =
 0.02329  0.00372  0.00298  0.01033
AFIX 43
H10   2     0.907018  0.263621  0.843532  11.00000 -1.20000
AFIX 0
C11   1     0.932379  0.334673  0.754045  11.00000  0.01225  0.01757 =
 0.02793 -0.00365  0.00078  0.00514
AFIX 43
H11   2     1.003543  0.374715  0.773633  11.00000 -1.20000
AFIX 0
C12   1     0.885720  0.341274  0.683369  11.00000  0.01265  0.01399 =
 0.02459  0.00017  0.00806  0.00322
AFIX 43
H12   2     0.925696  0.386462  0.655838  11.00000 -1.20000
AFIX 0
C13   1     0.780459  0.282194  0.652075  11.00000  0.01584  0.00856 =
 0.02248 -0.00131  0.00624  0.00392
C14   1     0.734131  0.285337  0.575860  11.00000  0.02102  0.01394 =
 0.02226  0.00180  0.00604  0.00134
AFIX 137
H14a  2     0.661468  0.313916  0.571574  11.00000 -1.50000
H14b  2     0.721519  0.214855  0.552199  11.00000 -1.50000
H14c  2     0.788971  0.329305  0.553739  11.00000 -1.50000
AFIX 0

Cl1   4     0.493250  0.820865  0.986566  11.00000  0.01299  0.02412 =
 0.01863 -0.00335 -0.00442  0.00261
Cl2   4     0.266374  0.962263  0.921290  11.00000  0.02099  0.01366 =
 0.01954 -0.00142  0.00077  0.00503
Cl3   4     0.178719  0.876069  0.737763  11.00000  0.02144  0.01645 =
 0.01605  0.00712 -0.00019  0.00198
Cl4   4     0.343236  0.678631  0.691398  11.00000  0.02194  0.02554 =
 0.01563 -0.00114  0.00860  0.00065
Cl5   4     0.539514  0.647324  0.846355  11.00000  0.01060  0.02683 =
 0.03108 -0.00520  0.00339  0.00671
Cl6   4     0.201150  0.743904  1.028220  11.00000  0.01925  0.02677 =
 0.01054  0.00353  0.00237  0.00991
Cl7   4    -0.002323  0.775041  0.868779  11.00000  0.01016  0.02043 =
 0.01814  0.00434  0.00130  0.00759
Cl8   4     0.046640  0.595842  0.725545  11.00000  0.01372  0.01479 =
 0.01280  0.00215 -0.00324  0.00061
Cl9   4     0.278548  0.452724  0.792516  11.00000  0.02192  0.01318 =
 0.02188 -0.00172 -0.00026  0.00719
Cl10  4     0.374643  0.541824  0.979337  11.00000  0.02072  0.02402 =
 0.01866  0.00637 -0.00322  0.01336
Cl11  4     0.070929  0.517001  0.907694  11.00000  0.01420  0.01791 =
 0.01902  0.00954  0.00121  0.00113
C15   1     0.357174  0.791431  0.837880  11.00000  0.01094  0.01482 =
 0.01363 -0.00016  0.00165  0.00266
AFIX 153
H15   2     0.421624  0.852700  0.823029  11.00000 -1.20000
AFIX 0
B1    3     0.376001  0.759995  0.923851  11.00000  0.01051  0.01665 =
 0.01580  0.00044  0.00185  0.00603
B2    3     0.263359  0.830667  0.890589  11.00000  0.01147  0.01495 =
 0.01270  0.00019  0.00229  0.00502
B3    3     0.216743  0.787187  0.798553  11.00000  0.01242  0.01341 =
 0.01154  0.00145  0.00213  0.00187
B4    3     0.301057  0.688748  0.775691  11.00000  0.01122  0.01467 =
 0.01420 -0.00092  0.00247  0.00228
B5    3     0.398942  0.672558  0.852923  11.00000  0.00989  0.01728 =
 0.01887 -0.00167  0.00145  0.00414
B6    3     0.235479  0.724494  0.941269  11.00000  0.00986  0.01553 =
 0.01194  0.00270 -0.00073  0.00564
B7    3     0.136260  0.740841  0.863988  11.00000  0.00899  0.01252 =
 0.01000  0.00263  0.00010  0.00270
B8    3     0.160035  0.652645  0.793346  11.00000  0.00947  0.01259 =
 0.01298  0.00350  0.00077  0.00282
B9    3     0.273394  0.581887  0.826633  11.00000  0.01094  0.01292 =
 0.01366  0.00137 -0.00141  0.00393
B10   3     0.319930  0.626099  0.918333  11.00000  0.00953  0.01576 =
 0.01343  0.00066  0.00056  0.00526
B11   3     0.171512  0.614436  0.881498  11.00000  0.01171  0.01451 =
 0.01050  0.00503 -0.00099  0.00399

Cl12  4     0.271560  0.005818  0.398524  11.00000  0.01739  0.01223 =
 0.02219  0.00042  0.00680  0.00319
Cl13  4     0.198789 -0.022424  0.571007  11.00000  0.01816  0.01197 =
 0.02103  0.00884  0.00145  0.00155
Cl14  4    -0.003360  0.147968  0.598553  11.00000  0.01539  0.01572 =
 0.01709  0.00405  0.00725 -0.00039
Cl15  4    -0.056109  0.285906  0.443588  11.00000  0.01170  0.01763 =
 0.02012  0.00602  0.00061  0.00469
Cl16  4     0.117671  0.194461  0.320023  11.00000  0.01901  0.01851 =
 0.01151  0.00260 -0.00106  0.00272
Cl17  4     0.421581  0.275615  0.396427  11.00000  0.01583  0.01903 =
 0.02275  0.00472  0.00969 -0.00013
Cl18  4     0.472036  0.128664  0.554858  11.00000  0.01077  0.02238 =
 0.02994  0.00736 -0.00327  0.00421
Cl19  4     0.300040  0.227103  0.682263  11.00000  0.02451  0.02087 =
 0.01148  0.00451 -0.00324 -0.00070
Cl20  4     0.138025  0.422809  0.600911  11.00000  0.02259  0.01281 =
 0.01762 -0.00150  0.00699  0.00104
Cl21  4     0.210491  0.450935  0.425751  11.00000  0.02249  0.01075 =
 0.01764  0.00698  0.00504  0.00165
Cl22  4     0.432462  0.411065  0.569638  11.00000  0.01631  0.01673 =
 0.02042  0.00189 -0.00229 -0.00715
C16   1     0.111732  0.129268  0.468530  11.00000  0.00867  0.00946 =
 0.01145  0.00287 -0.00021  0.00095
AFIX 153
H16   2     0.040050  0.066835  0.445438  11.00000 -1.20000
AFIX 0
B12   3     0.246555  0.114884  0.451076  11.00000  0.00791  0.01277 =
 0.01503  0.00368  0.00126  0.00170
B13   3     0.209437  0.100429  0.537380  11.00000  0.00732  0.01428 =
 0.01597  0.00505  0.00196 -0.00100
B14   3     0.108474  0.187543  0.550970  11.00000  0.01271  0.00976 =
 0.01128  0.00326  0.00011  0.00135
B15   3     0.081086  0.255009  0.473592  11.00000  0.01180  0.00858 =
 0.01195  0.00230  0.00155  0.00084
B16   3     0.167794  0.209998  0.411698  11.00000  0.01132  0.01212 =
 0.01413  0.00327  0.00231  0.00081
B17   3     0.314557  0.244348  0.449700  11.00000  0.01095  0.01199 =
 0.01337  0.00331  0.00194  0.00163
B18   3     0.340309  0.175852  0.527255  11.00000  0.01152  0.01381 =
 0.01586  0.00711  0.00035 -0.00078
B19   3     0.254982  0.221307  0.589532  11.00000  0.01342  0.01357 =
 0.01190  0.00395  0.00057  0.00002
B20   3     0.174833  0.316841  0.550058  11.00000  0.01412  0.01101 =
 0.01017  0.00371  0.00014 -0.00060
B21   3     0.211647  0.329819  0.463497  11.00000  0.01064  0.01043 =
 0.01156  0.00243  0.00234  0.00058
B22   3     0.319187  0.310043  0.535132  11.00000  0.01040  0.01089 =
 0.01375  0.00270 -0.00061 -0.00225

C17   1     0.582943  1.012196  0.868040  11.00000  0.03887  0.02432 =
 0.02668 -0.00086  0.01045 -0.01037
AFIX 43
H17   2     0.600709  1.033316  0.917182  11.00000 -1.20000
AFIX 0
C18   1     0.496305  1.051836  0.826136  11.00000  0.03913  0.01580 =
 0.05198  0.00579  0.02432  0.00107
AFIX 43
H18   2     0.454504  1.099640  0.847165  11.00000 -1.20000
AFIX 0
C19   1     0.469859  1.023297  0.754896  11.00000  0.03247  0.02765 =
 0.05046  0.02007  0.00808 -0.00025
AFIX 43
H19   2     0.410541  1.051226  0.726790  11.00000 -1.20000
AFIX 0
C20   1     0.529801  0.954331  0.724942  11.00000  0.04116  0.03305 =
 0.02866  0.00556  0.01038 -0.00531
AFIX 43
H20   2     0.511457  0.934409  0.675657  11.00000 -1.20000
AFIX 0
C21   1     0.615919  0.913129  0.764369  11.00000  0.03345  0.02594 =
 0.04477  0.00045  0.02295  0.00032
AFIX 43
H21   2     0.656866  0.865611  0.742302  11.00000 -1.20000
AFIX 0
C22   1     0.643675  0.941257  0.837591  11.00000  0.01835  0.02922 =
 0.04832  0.01146  0.00526 -0.00478
C23   1     0.732396  0.893482  0.883219  11.00000  0.02585  0.04895 =
 0.07453  0.02071 -0.00708 -0.00363
AFIX 137
H23a  2     0.759763  0.938652  0.926913  11.00000 -1.50000
H23b  2     0.796630  0.885092  0.857909  11.00000 -1.50000
H23c  2     0.698888  0.825418  0.894711  11.00000 -1.50000
AFIX 0

PART 1
C24   1     0.947313  0.856338  0.060725  21.00000  0.04451  0.03056 =
 0.04638  0.01279  0.01756  0.02113
AFIX 43
H24   2     0.961767  0.851685  0.013391  21.00000 -1.20000
AFIX 0
C25   1     1.012840  0.928614  0.109240  21.00000  0.04665  0.03254 =
 0.04912  0.01173  0.01697  0.01993
AFIX 43
H25   2     1.073001  0.973743  0.095580  21.00000 -1.20000
AFIX 0
C26   1     0.992722  0.937137  0.178550  21.00000  0.04923  0.03339 =
 0.04941  0.01122  0.01483  0.02133
AFIX 43
H26   2     1.040015  0.986876  0.212366  21.00000 -1.20000
AFIX 0
C27   1     0.905115  0.874108  0.197992  21.00000  0.05043  0.03326 =
 0.04747  0.01531  0.01794  0.02128
AFIX 43
H27   2     0.888860  0.881784  0.244840  21.00000 -1.20000
AFIX 0
C28   1     0.841479  0.800690  0.150427  21.00000  0.04807  0.03110 =
 0.04993  0.01809  0.01814  0.01814
AFIX 43
H28   2     0.782632  0.755237  0.165133  21.00000 -1.20000
AFIX 0
C29   1     0.859408  0.789212  0.079707  21.00000  0.04642  0.03030 =
 0.05011  0.01386  0.01324  0.01897
C30   1     0.778409  0.713554  0.029821  21.00000  0.05173  0.02855 =
 0.05549  0.00511 -0.00609  0.00380
AFIX 137
H30a  2     0.709401  0.744610  0.013888  21.00000 -1.50000
H30b  2     0.757708  0.651288  0.053469  21.00000 -1.50000
H30c  2     0.814378  0.694566 -0.010994  21.00000 -1.50000
AFIX 0
PART 2
C24A  1     0.845848  0.795930  0.081906 -21.00000  0.04670  0.03064 =
 0.04926  0.01393  0.01515  0.01896
AFIX 43
H24A  2     0.789144  0.748337  0.052048 -21.00000 -1.20000
AFIX 0
C25A  1     0.942817  0.835121  0.058040 -21.00000  0.04581  0.03112 =
 0.04797  0.01285  0.01626  0.02044
AFIX 43
H25A  2     0.954265  0.812646  0.011849 -21.00000 -1.20000
AFIX 0
C26A  1     1.023533  0.905693  0.098908 -21.00000  0.04683  0.03224 =
 0.04835  0.01204  0.01689  0.02074
AFIX 43
H26A  2     1.091059  0.930190  0.081043 -21.00000 -1.20000
AFIX 0
C27A  1     1.009962  0.942519  0.165418 -21.00000  0.04846  0.03268 =
 0.04848  0.01289  0.01693  0.02068
AFIX 43
H27A  2     1.062313  0.997426  0.191724 -21.00000 -1.20000
AFIX 0
C28A  1     0.916006  0.895940  0.192835 -21.00000  0.04941  0.03208 =
 0.04850  0.01468  0.01726  0.02015
AFIX 43
H28A  2     0.910538  0.912101  0.241076 -21.00000 -1.20000
AFIX 0
C29A  1     0.830199  0.826337  0.150979 -21.00000  0.04793  0.03099 =
 0.04902  0.01549  0.01747  0.01927
C30A  1     0.711057  0.779625  0.158586 -21.00000  0.04314  0.02686 =
 0.04378  0.02056  0.01967  0.01866
AFIX 137
H30d  2     0.694739  0.709014  0.135074 -21.00000 -1.50000
H30e  2     0.655623  0.822151  0.136813 -21.00000 -1.50000
H30f  2     0.705345  0.777338  0.208817 -21.00000 -1.50000
AFIX 0
HKLF 4

END
