73
Complex_1
Ru        -0.081416  -1.184160  -0.248490
P          1.626443   0.219987   0.403283
P         -1.706029   0.182336   0.706612
F         -0.332551  -4.403902   0.090633
C         -0.285749  -3.377159  -0.745606
C          0.972468  -2.936741  -1.216479
C          1.010410  -1.823414  -2.095354
C         -1.411430  -1.632401  -2.007720
C         -0.180804  -1.195318  -2.541947
C         -1.485198  -2.740716  -1.114950
C          1.454096   0.406544   2.202141
C          1.129101  -0.982173   2.725757
C          0.114627  -1.770639   1.868552
C         -1.269696  -1.760356   2.505389
C         -1.864993  -0.364004   2.447096
C          1.810274   1.882122  -0.283639
C          1.994933   3.003723   0.533381
C          2.192760   4.261822  -0.035001
C          2.214248   4.410472  -1.420355
C          2.029916   3.297140  -2.243192
C          1.825394   2.042936  -1.676791
C          3.292639  -0.496024   0.172613
C          4.368432   0.257720  -0.320912
C          5.634241  -0.313907  -0.448170
C          5.850094  -1.638879  -0.076717
C          4.791166  -2.396662   0.424025
C          3.523638  -1.832591   0.540620
C         -1.538584   1.983946   0.679947
C         -1.747550   2.779756   1.813965
C         -1.656184   4.168970   1.724395
C         -1.378208   4.775934   0.500962
C         -1.175296   3.992396  -0.635871
C         -1.240122   2.605979  -0.542680
C         -3.375078  -0.088690   0.009903
C         -3.935902   0.765583  -0.949836
C         -5.180949   0.483121  -1.510874
C         -5.888237  -0.652533  -1.121224
C         -5.347146  -1.502802  -0.157395
C         -4.101617  -1.224795   0.401184
H          1.880841  -3.454221  -0.910060
H          1.984256  -1.458859  -2.433281
H         -0.146663  -0.360727  -3.242619
H         -2.336214  -1.116846  -2.277635
H         -2.438826  -3.101089  -0.727857
H          4.952901  -3.434225   0.724298
H          2.700590  -2.439826   0.924422
H          6.842920  -2.082269  -0.175621
H          6.458395   0.286958  -0.838061
H          4.228069   1.301844  -0.607539
H          1.986732   2.906775   1.621378
H          2.333857   5.130448   0.611834
H          2.376556   5.395740  -1.862688
H          2.050058   3.408972  -3.329430
H          1.683602   1.171256  -2.324081
H          2.356301   0.838416   2.660479
H          2.070589  -1.546791   2.799650
H          0.769486  -0.910053   3.767493
H          0.631057   1.123043   2.364870
H          0.454285  -2.817756   1.815994
H         -1.217900  -2.102465   3.555770
H         -1.922486  -2.486335   1.992915
H         -2.907088  -0.296384   2.791667
H         -1.277415   0.317616   3.080362
H         -3.700155  -1.903472   1.157831
H         -3.411281   1.672091  -1.258230
H         -5.604104   1.164882  -2.251531
H         -6.864575  -0.869470  -1.558854
H         -5.900592  -2.386011   0.168539
H         -1.049546   1.990552  -1.428480
H         -0.951807   4.462990  -1.595828
H         -1.319136   5.864334   0.432420
H         -1.819168   4.779521   2.614847
H         -1.998634   2.324526   2.775184
86
Complex_2
Ru        -0.483293  -0.129850  -0.357504
P          0.773888   1.636545   0.379476
P          0.893317  -1.673491   0.673437
O         -6.493332  -0.148022   0.899014
N         -4.007757  -0.238852  -0.444312
C          0.849830   1.478648   2.189770
C         -0.550712   1.076367   2.623990
C         -1.222202   0.021278   1.715305
C         -1.169421  -1.359546   2.361325
H         -1.820620  -2.057149   1.808873
C          0.258315  -1.876471   2.381866
C         -2.800029  -0.279301  -1.075779
C         -2.065892  -1.497102  -1.256130
C         -0.894510  -1.529772  -2.059379
C         -0.338511  -0.367498  -2.634403
C         -0.950929   0.859603  -2.296986
C         -2.142282   0.910149  -1.524855
C         -4.623611   1.033816  -0.071245
C         -6.129125   0.897483   0.038673
C         -6.021539  -1.367336   0.390639
C         -4.509095  -1.385813   0.312218
C         -0.008578   3.271019   0.112799
C          0.711143   4.388323  -0.336080
C          0.080744   5.622984  -0.492463
C         -1.272237   5.767235  -0.194577
C         -1.998367   4.666388   0.260972
C         -1.373745   3.430710   0.406073
C          2.467671   1.920170  -0.192057
C          2.723734   1.924435  -1.570992
C          3.999535   2.196640  -2.054808
C          5.041551   2.456703  -1.162207
C          4.799867   2.443293   0.210067
C          3.518564   2.181272   0.695024
C          2.685867  -1.426722   0.772741
C          3.413431  -1.605574   1.956643
C          4.798955  -1.441805   1.963381
C          5.472817  -1.120540   0.786494
C          4.758689  -0.948821  -0.400062
C          3.374391  -1.086430  -0.402132
C          0.754339  -3.355341  -0.034748
C         -0.385621  -4.123774   0.252380
C         -0.572937  -5.372511  -0.335861
C          0.373666  -5.875780  -1.228101
C          1.513307  -5.126815  -1.514161
C          1.704503  -3.878403  -0.922299
H         -6.561082   0.734752  -0.969217
H         -6.558177   1.824797   0.439408
H         -4.401744   1.793139  -0.830137
H         -4.207676   1.389402   0.891863
H         -4.196086  -2.318614  -0.169735
H         -4.083692  -1.375798   1.333644
H         -6.450477  -1.557723  -0.613643
H         -6.369759  -2.164702   1.059544
H         -2.429073  -2.443051  -0.858820
H         -0.407718  -2.494949  -2.215719
H          0.551514  -0.414732  -3.262136
H         -0.524753   1.805241  -2.642330
H         -2.571156   1.890021  -1.334898
H          1.200849   2.402000   2.674550
H          1.597594   0.695098   2.400963
H          3.347306   2.182050   1.773992
H          1.910590   1.713007  -2.273076
H          4.184367   2.207130  -3.131243
H          6.044076   2.670063  -1.539419
H          5.613029   2.641507   0.911796
H          1.775555   4.304642  -0.565202
H          0.657462   6.479814  -0.846990
H         -1.761275   6.735948  -0.315421
H         -3.058592   4.771575   0.504497
H         -1.955558   2.571563   0.747999
H         -1.169126   1.985797   2.662710
H         -0.524527   0.718645   3.669016
H         -1.572099  -1.328710   3.392048
H          0.361745  -2.915252   2.727723
H         -2.285076   0.298220   1.599515
H          0.867214  -1.255907   3.056273
H          2.907967  -1.888746   2.883134
H          5.354868  -1.581223   2.892861
H          6.558696  -1.003538   0.793287
H          5.281201  -0.693213  -1.324522
H          2.810609  -0.920892  -1.326376
H          2.614154  -3.319288  -1.150489
H          2.268932  -5.519261  -2.197973
H          0.227964  -6.854261  -1.689910
H         -1.460603  -5.959446  -0.089765
H         -1.138523  -3.751212   0.951655
88
Complex_3
Ru        -0.236756  -0.248222  -0.469876
H         -0.768889  -0.822263   0.948079
P          1.816338  -0.859033   0.364287
P         -0.425753   1.703061   0.790324
O         -5.286037  -3.197687   0.432611
N         -3.178730  -2.009876  -1.039492
C         -2.091260  -1.337735  -1.523536
C         -0.834884  -1.994490  -1.755806
H         -0.701650  -3.050347  -1.530345
C          0.237885  -1.313060  -2.376563
H          1.153755  -1.869770  -2.582031
C          0.170545   0.061122  -2.710058
H          1.013510   0.565814  -3.184120
C         -0.997943   0.750147  -2.330120
H         -1.076264   1.828078  -2.493205
C         -2.106601   0.071416  -1.748552
H         -2.977514   0.664691  -1.478106
C         -2.973805  -3.226833  -0.255301
H         -2.566634  -2.950985   0.739801
H         -2.238766  -3.876153  -0.745387
C         -4.263659  -4.001934  -0.091582
H         -4.570044  -4.426672  -1.068590
H         -4.108859  -4.838919   0.601340
C         -4.354267  -1.243466  -0.634249
H         -4.589495  -0.497519  -1.404550
H         -4.139759  -0.695625   0.305023
C         -5.557398  -2.143361  -0.451993
H         -6.393708  -1.565990  -0.037323
H         -5.878810  -2.539747  -1.435991
C          2.372403  -0.062497   1.905181
H          3.430147  -0.314703   2.079150
H          2.346430   1.023255   1.717522
C          1.488315  -0.449024   3.087053
H          0.493779  -0.758242   2.718042
H          1.895206  -1.348071   3.574256
C          1.301700   0.667171   4.097995
H          2.255041   0.897183   4.600443
H          0.627694   0.311607   4.894044
C          0.741335   1.946657   3.493129
H          0.505269   2.642636   4.312115
H          1.518285   2.474083   2.915486
C         -0.522191   1.768548   2.645117
H         -1.204672   2.611021   2.829681
H         -1.084110   0.874736   2.958639
C          1.995072  -2.625290   0.787083
C          0.868606  -3.425083   1.012985
H         -0.125045  -2.990523   0.877032
C          1.008458  -4.750399   1.424717
H          0.120629  -5.362325   1.601374
C          2.278127  -5.290903   1.617570
H          2.389647  -6.328771   1.938221
C          3.408810  -4.500143   1.404857
H          4.405837  -4.917519   1.560512
C          3.269780  -3.176867   0.995571
H          4.164154  -2.567896   0.832901
C          3.202256  -0.557676  -0.779801
C          3.569661  -1.506991  -1.747036
H          3.088016  -2.489322  -1.758011
C          4.573241  -1.230259  -2.672924
H          4.849936  -1.984163  -3.412988
C          5.233423  -0.001762  -2.644724
H          6.022752   0.213242  -3.367812
C          4.893540   0.941269  -1.675908
H          5.421099   1.896886  -1.631200
C          3.888289   0.665615  -0.750548
H          3.645211   1.417747   0.003542
C          0.684735   3.083647   0.369239
C          1.514445   2.998695  -0.754004
H          1.534428   2.068395  -1.330054
C          2.307635   4.081134  -1.137534
H          2.948772   4.000014  -2.018530
C          2.278887   5.260830  -0.397378
H          2.898494   6.109657  -0.694154
C          1.453051   5.358599   0.725089
H          1.424770   6.283679   1.304542
C          0.659197   4.280710   1.104385
H          0.004791   4.379724   1.975032
C         -2.067281   2.419011   0.410140
C         -2.233433   3.423149  -0.552581
H         -1.360324   3.862595  -1.043681
C         -3.509047   3.881859  -0.884817
H         -3.622056   4.667858  -1.634607
C         -4.633329   3.351038  -0.254543
H         -5.629774   3.717064  -0.510155
C         -4.477249   2.358815   0.714684
H         -5.352432   1.945371   1.222079
C         -3.205432   1.893170   1.040220
H         -3.100628   1.103214   1.790201
75
Complex_3PhF
Ru        -0.042432  -0.894426  -0.578785
H          0.061598  -1.737367   0.789120
P          1.740529   0.213071   0.379417
P         -1.678989   0.084354   0.774982
C         -0.497360  -2.778164  -1.747527
C          0.863580  -2.426973  -1.945921
H          1.653634  -3.144977  -1.725196
C          1.150528  -1.141833  -2.461041
H          2.193373  -0.857786  -2.611942
C          0.122143  -0.206403  -2.760440
H          0.376744   0.785668  -3.137650
C         -1.212422  -0.564237  -2.484314
H         -2.021836   0.150829  -2.652450
C         -1.534420  -1.873961  -2.017998
H         -2.565753  -2.173646  -1.831781
C          1.451452   1.030683   1.979368
H          2.310840   1.679772   2.209070
H          0.590863   1.704837   1.836209
C          1.192056   0.010403   3.084614
H          0.810389  -0.926562   2.640671
H          2.146033  -0.275954   3.552385
C          0.204786   0.484486   4.134574
H          0.625838   1.324915   4.709291
H          0.054943  -0.326069   4.865671
C         -1.140131   0.904943   3.559345
H         -1.832622   1.087100   4.394723
H         -1.059114   1.887383   3.065580
C         -1.794630  -0.110185   2.617133
H         -2.880673  -0.121904   2.791246
H         -1.462774  -1.135575   2.843815
C          3.186648  -0.831368   0.744171
C          3.068059  -2.221970   0.856088
H          2.100910  -2.695548   0.667335
C          4.166103  -2.998946   1.225610
H          4.059912  -4.082355   1.311652
C          5.392969  -2.393710   1.488970
H          6.253288  -3.001906   1.775874
C          5.520203  -1.006990   1.389661
H          6.478613  -0.527972   1.600261
C          4.425397  -0.229903   1.022847
H          4.537672   0.855918   0.948374
C          2.412984   1.537889  -0.670735
C          3.388818   1.269407  -1.643944
H          3.837488   0.273730  -1.707809
C          3.826685   2.270924  -2.507777
H          4.591865   2.046303  -3.253807
C          3.302295   3.559842  -2.409288
H          3.648688   4.345415  -3.083772
C          2.349935   3.844946  -1.431720
H          1.952825   4.857678  -1.331377
C          1.909323   2.843259  -0.568317
H          1.167430   3.090818   0.194675
C         -2.034111   1.845776   0.496232
C         -1.425052   2.525295  -0.564729
H         -0.689425   1.999695  -1.181362
C         -1.746042   3.855675  -0.836996
H         -1.263262   4.372146  -1.669985
C         -2.681519   4.520361  -0.047386
H         -2.935347   5.561462  -0.257203
C         -3.298321   3.852235   1.012965
H         -4.035695   4.369067   1.630497
C         -2.980229   2.524661   1.282538
H         -3.484787   2.011509   2.105935
C         -3.249738  -0.721997   0.310776
C         -4.178728  -0.112351  -0.541242
H         -4.015205   0.909729  -0.894604
C         -5.324505  -0.802386  -0.942157
H         -6.043311  -0.316037  -1.605069
C         -5.556202  -2.100877  -0.492913
H         -6.454989  -2.636569  -0.804693
C         -4.636196  -2.713916   0.360532
H         -4.812422  -3.730820   0.717297
C         -3.488287  -2.032465   0.754758
H         -2.761621  -2.535300   1.400414
F         -0.791845  -3.985240  -1.291695
12
C6H5F
C          1.833405   0.000000   0.000000
C          1.133142  -1.206699   0.000003
C         -0.260765  -1.215529  -0.000003
C         -0.936150   0.000001  -0.000023
C         -0.260765   1.215530  -0.000007
C          1.133143   1.206697   0.000006
H          2.925050  -0.000002   0.000004
H          1.675246  -2.155015   0.000010
H         -0.832460  -2.144886   0.000004
H         -0.832454   2.144891  -0.000001
H          1.675246   2.155015   0.000013
F         -2.273631   0.000000   0.000012
25
PhMorpholine
C          2.947083  -1.182117   0.170961
C          1.553777  -1.181627   0.155009
C          0.830611   0.010010  -0.052929
C          1.574142   1.197206  -0.220157
C          2.963235   1.184233  -0.195758
C          3.668506  -0.004370  -0.002465
H          3.472289  -2.126269   0.336729
H          1.030683  -2.123110   0.322447
H          1.062239   2.143701  -0.398806
H          3.503063   2.123789  -0.338554
H          4.759876  -0.009317   0.015518
C         -1.276344  -1.233522   0.025111
C         -1.285100   1.147121   0.455641
C         -2.713854  -1.090171  -0.429888
H         -1.248983  -1.597897   1.075002
H         -0.791741  -2.000996  -0.594750
C         -2.716690   1.176739  -0.029736
H         -1.274162   1.089292   1.564730
H         -0.798855   2.090728   0.181458
H         -3.273837  -2.011425  -0.219277
H         -2.735310  -0.923977  -1.526808
H         -3.279310   1.968287   0.483751
H         -2.735183   1.396212  -1.117348
N         -0.566165   0.021801  -0.124338
O         -3.374977  -0.039079   0.228943