108
I_from_xrd_TURBOMOLE v7.4.1_final

Au -0.980888 -3.553142 0.906381
Au 1.016125 3.674897 0.096862
N -2.933749 -3.297917 1.826800
N -2.491802 -1.014927 1.857944
N -1.308084 0.691957 0.999045
H -1.131325 1.349292 0.257485
N 1.369060 -0.508454 1.069588
H 1.183154 -1.310936 0.489570
N 2.557431 1.346673 1.517248
N 2.962086 3.596961 1.063319
C 0.831039 -3.882353 0.029272
C 0.974914 -3.858986 -1.372552
C 2.200843 -4.175706 -1.962441
H 2.288786 -4.148303 -3.044239
C 3.310404 -4.529460 -1.203613
C 3.166821 -4.550453 0.180941
H 4.021660 -4.818439 0.794662
C 1.960936 -4.224954 0.802228
C -0.186991 -3.501330 -2.269541
H 0.106618 -3.486970 -3.320596
H -0.592576 -2.518140 -2.019635
H -1.005458 -4.215792 -2.153810
C 4.638312 -4.827269 -1.848799
H 4.518199 -5.137444 -2.888299
H 5.171863 -5.618198 -1.317758
H 5.282658 -3.941898 -1.843026
C 1.894101 -4.248679 2.311113
H 1.616385 -3.268254 2.705569
H 2.852971 -4.530277 2.749971
H 1.137633 -4.954745 2.661056
C -3.732081 -4.349350 2.125130
C -4.985331 -4.166865 2.686116
H -5.600114 -5.025709 2.915301
C -5.427629 -2.872814 2.958346
H -6.402281 -2.711420 3.402857
C -4.617181 -1.802777 2.660155
H -4.913769 -0.784292 2.865058
C -3.358816 -2.030475 2.070993
C -3.210948 -5.724528 1.827200
H -2.992540 -5.832082 0.762880
H -3.935070 -6.485317 2.116332
H -2.276232 -5.905472 2.361897
C -2.294841 -0.217870 0.865923
C -3.122853 -0.150317 -0.437550
C -3.658306 -1.528745 -0.857472
H -2.853203 -2.254578 -0.973144
H -4.166150 -1.427881 -1.818556
H -4.381078 -1.930566 -0.150618
C -4.308942 0.796614 -0.163386
H -4.952605 0.400559 0.623747
H -4.908473 0.905099 -1.070310
H -3.962758 1.787589 0.128184
C -2.283508 0.402810 -1.602622
H -1.993338 1.442426 -1.464611
H -2.875438 0.370311 -2.518307
H -1.384320 -0.195267 -1.760627
C -0.457593 0.775924 2.172064
H -1.073909 0.762508 3.073902
H 0.065575 1.728032 2.118702
C 0.566173 -0.365613 2.268405
H 1.212668 -0.174038 3.127991
H 0.048391 -1.309494 2.421339
C 2.313093 0.383019 0.700855
C 2.999819 0.101185 -0.654472
C 3.998734 -1.052029 -0.438032
H 3.508208 -1.950040 -0.068092
H 4.775703 -0.762359 0.272718
H 4.481225 -1.302551 -1.385506
C 1.939207 -0.307983 -1.696762
H 2.411128 -0.398022 -2.676426
H 1.149697 0.442091 -1.763538
H 1.487116 -1.273357 -1.477695
C 3.752441 1.320783 -1.202214
H 4.576346 1.624392 -0.559010
H 3.090924 2.175208 -1.342004
H 4.176365 1.058898 -2.173501
C 3.407043 2.396644 1.517418
C 3.753512 4.692528 1.160397
C 5.017931 4.622370 1.719557
H 5.625221 5.513995 1.783931
C 5.483813 3.398277 2.199811
H 6.469656 3.325053 2.642893
C 4.681929 2.286257 2.108396
H 4.995862 1.319528 2.475494
C 3.212179 5.990635 0.637245
H 2.989197 5.914051 -0.428953
H 3.927619 6.798045 0.788838
H 2.277253 6.248624 1.138573
C -0.767100 3.813343 -0.881258
C -1.969383 4.084059 -0.195616
C -3.171144 4.192035 -0.897653
H -4.085337 4.401155 -0.350262
C -3.233495 4.039666 -2.278791
C -2.042933 3.795299 -2.955319
H -2.063737 3.685792 -4.035321
C -0.824273 3.680959 -2.284770
C -1.992646 4.266156 1.303918
H -2.986969 4.546142 1.656347
H -1.288669 5.040216 1.616009
H -1.701784 3.348167 1.819346
C -4.550308 4.100366 -3.007842
H -5.045037 3.123439 -3.003160
H -4.417651 4.393514 -4.050765
H -5.234547 4.810956 -2.539637
C 0.421351 3.414608 -3.096600
H 0.907504 2.488186 -2.783648
H 1.154263 4.213758 -2.963461
H 0.195935 3.333801 -4.161519
108
II_TURBOMOLE v7.4.1_final
Au -3.613537 -1.457495 0.471543
N -4.745764 0.302722 -0.099457
N -2.684330 1.321467 -0.275810
C -1.831060 2.090379 0.311691
C -4.015940 1.387131 -0.480195
C -6.082857 0.278228 -0.293468
N -0.524969 1.806499 0.130716
H 0.176425 2.425845 0.499942
C -2.143445 3.272226 1.265478
C -4.638279 2.436491 -1.186742
C -6.829290 -0.932414 0.184634
C -6.740606 1.321430 -0.925819
C -1.015436 3.451249 2.303663
C -2.259272 4.572997 0.447530
C -3.447046 3.003258 2.037823
C -5.996608 2.400266 -1.400315
Au 3.612369 1.426451 -0.457585
N 4.725466 -0.347910 0.105437
C 3.982334 -1.420719 0.493292
C 6.063721 -0.341453 0.292301
N 2.650514 -1.338447 0.293121
C 1.794373 -2.074446 -0.330422
N 0.490781 -1.765536 -0.174608
H -0.213792 -2.373356 -0.555889
C 2.108485 -3.240955 -1.302543
C 4.592482 -2.474502 1.203151
C 5.952531 -2.456629 1.409843
C 3.385350 -2.924929 -2.102110
C 0.962112 -3.445099 -2.314620
C 2.282775 -4.547128 -0.503678
C 6.709757 -1.391607 0.925341
C 6.824113 0.856994 -0.194306
C 0.021897 -0.562068 0.480248
C -0.048752 0.603388 -0.520156
H 2.378391 -5.386708 -1.196458
H 3.177737 -4.525765 0.113794
H 1.418917 -4.732161 0.133857
H 3.544003 -3.706470 -2.847481
H 4.272391 -2.888706 -1.473752
H 3.298791 -1.968574 -2.621223
H 1.264952 -4.197295 -3.044625
H 0.732202 -2.524769 -2.854249
H 0.051153 -3.815544 -1.843254
H 6.531669 1.747974 0.365930
H 6.598579 1.055158 -1.243438
H 7.897784 0.709347 -0.082504
H 7.781155 -1.358880 1.063266
H 6.430847 -3.267017 1.946809
H 3.972346 -3.271145 1.583758
H -3.128881 4.562476 -0.206479
H -1.367632 4.733543 -0.157525
H -2.365606 5.422407 1.126616
H -0.085230 3.800476 1.854836
H -1.317502 4.209295 3.027879
H -0.818079 2.524920 2.846020
H -4.321562 2.996617 1.391590
H -3.594303 3.791973 2.778003
H -3.404721 2.046417 2.561316
H -6.605809 -1.132136 1.233902
H -7.904259 -0.798126 0.068432
H -6.522792 -1.817179 -0.377938
H -4.028298 3.245414 -1.557868
H -6.484090 3.207088 -1.934330
H 0.945007 0.803823 -0.913537
H -0.715432 0.344121 -1.341435
H 0.693136 -0.306806 1.298755
H -0.971234 -0.758120 0.877417
H -7.810593 1.273748 -1.069937
C -2.504802 -3.130772 0.835998
C -2.298135 -4.087644 -0.178224
C -1.509251 -5.215960 0.064736
C -0.902365 -5.436011 1.296207
C -1.098518 -4.483050 2.291789
C -1.885977 -3.350714 2.084126
H -1.366545 -5.942604 -0.729715
H -0.628546 -4.629220 3.259821
C 2.527617 3.117921 -0.808672
C 1.944277 3.377224 -2.065996
C 1.180010 4.526980 -2.266322
C 0.972476 5.458481 -1.253180
C 1.540998 5.197553 -0.011121
C 2.306280 4.051754 0.224357
H 0.737779 4.703694 -3.242343
H 1.386750 5.905415 0.798026
C -0.084463 -6.674714 1.557098
H -0.671933 -7.429771 2.088228
H 0.265091 -7.126740 0.627132
H 0.789792 -6.453891 2.174103
C -2.063012 -2.373391 3.222111
H -1.537271 -2.704269 4.119644
H -1.688169 -1.381629 2.957447
H -3.120004 -2.252428 3.468724
C -2.925251 -3.926367 -1.544823
H -2.641552 -4.740230 -2.215265
H -4.015062 -3.910190 -1.472147
H -2.631615 -2.982423 -2.011233
C 0.184525 6.718313 -1.504023
H -0.229098 7.123117 -0.578448
H 0.815783 7.494867 -1.946877
H -0.642582 6.541119 -2.195120
C 2.133588 2.423069 -3.221567
H 1.735008 1.432356 -2.988700
H 1.636797 2.782650 -4.124566
H 3.194308 2.288481 -3.443633
C 2.891674 3.846736 1.603530
H 3.983078 3.821521 1.562900
H 2.595701 4.645329 2.286879
H 2.575059 2.893719 2.034937
108
III_TURBOMOLE v7.4.1_final
C 2.292058 4.082877 0.720275
C 3.008207 5.138452 1.233295
C 2.901767 2.819216 0.613208
N 2.166227 1.750940 0.216379
C 2.144870 1.013179 -0.833233
N 1.410791 -0.123934 -0.766509
H 1.331626 -0.688379 -1.590669
C 0.695174 -0.557626 0.420830
N -1.504773 0.161407 -0.487159
H -1.498647 0.934715 -1.124706
C -0.603792 0.219888 0.649783
C -2.301489 -0.897576 -0.765899
N -2.211545 -1.912672 0.015247
C -2.960984 -3.025334 0.213321
C -2.437900 -4.286960 -0.126387
C -3.152539 -5.420615 0.180443
C 4.320640 4.934006 1.655346
C 4.877367 3.670568 1.548783
N 4.177869 2.629505 1.035187
C 2.767980 1.290883 -2.222693
C 3.699150 2.508705 -2.222704
C 3.569129 0.065509 -2.707039
C 1.602657 1.577201 -3.197015
C -3.128034 -0.752021 -2.066680
C -3.900929 0.582414 -2.068420
C -2.127786 -0.783203 -3.244677
C -4.133092 -1.893325 -2.263546
N -4.149037 -2.921971 0.862908
C -4.375223 -5.301927 0.839113
C -4.846159 -4.042653 1.171451
C -6.153908 -3.873122 1.887259
Au -4.956908 -0.938605 1.282486
C -5.767764 0.907898 1.572025
C -7.147678 1.121584 1.380034
C -4.972288 2.012010 1.932558
C -7.692598 2.394736 1.548742
C -8.066660 -0.012289 0.987201
C -6.909941 3.487631 1.909745
C -5.548321 3.273329 2.094610
C -7.524857 4.846746 2.123901
C -3.482750 1.864113 2.133848
Au 5.099546 0.671619 0.758769
C 5.997570 -1.122283 0.404030
C 7.347052 -1.180928 0.002401
C 5.288588 -2.333794 0.517603
C 7.948196 -2.411223 -0.267844
C 8.172571 0.076070 -0.149245
C 7.252015 -3.610564 -0.152737
C 5.918802 -3.548042 0.240019
C 7.928730 -4.932202 -0.410836
C 3.834204 -2.348222 0.924600
C 6.283805 3.407825 2.000070
H 0.931610 0.723571 -3.304600
H 1.012972 2.433521 -2.861444
H 2.001545 1.809215 -4.186256
H 4.566103 2.351593 -1.584032
H 3.188891 3.415679 -1.899724
H 4.058286 2.674337 -3.240093
H 4.353167 -0.196463 -1.996177
H 2.944096 -0.816214 -2.861082
H 4.035273 0.297702 -3.666805
H -1.113957 -0.182276 1.525370
H -0.372570 1.266748 0.837538
H 0.469759 -1.616294 0.303843
H 1.343120 -0.437600 1.289734
H -2.670564 -0.707887 -4.188787
H -1.417081 0.043948 -3.205861
H -1.562558 -1.717887 -3.252984
H -4.894070 -1.896950 -1.485103
H -3.648692 -2.869047 -2.280684
H -4.635606 -1.754992 -3.222650
H -3.243239 1.454097 -2.077403
H -4.551813 0.660015 -1.196546
H -4.518028 0.639915 -2.967223
H 8.396472 -5.320000 0.499731
H 7.216838 -5.684895 -0.755712
H 8.713976 -4.838085 -1.163910
H 3.687272 -1.840907 1.880748
H 3.452063 -3.367068 1.016876
H 3.222368 -1.819565 0.190625
H 8.224112 0.626149 0.793618
H 7.730401 0.751110 -0.886742
H 9.192636 -0.149881 -0.466050
H 8.988701 -2.434021 -0.577746
H 5.353276 -4.470590 0.333322
H 6.729436 4.307116 2.423808
H 6.900449 3.069875 1.164586
H 6.305432 2.614624 2.750048
H 4.904302 5.742396 2.072156
H 2.553826 6.118475 1.313277
H 1.267182 4.190709 0.394592
H -7.754584 -0.463350 0.041649
H -9.097972 0.328084 0.876524
H -8.051025 -0.806747 1.737851
H -8.338103 5.033023 1.418961
H -6.786531 5.642254 2.006175
H -7.943251 4.935432 3.131548
H -3.025138 2.802098 2.455333
H -3.258281 1.101002 2.882313
H -2.999303 1.547896 1.207301
H -8.758022 2.538543 1.394079
H -4.915516 4.111009 2.373115
H -4.953846 -6.176195 1.101437
H -2.766177 -6.397475 -0.083465
H -1.479668 -4.330688 -0.624069
H -6.599712 -4.841088 2.113422
H -6.854321 -3.296688 1.279363
H -6.014947 -3.320843 2.818732
108
IV_TURBOMOLE v7.4.1_final
C 0.493129 4.515430 1.951051
C 1.470740 3.633439 1.452358
C 0.749820 5.865663 1.975411
N 1.189821 2.315417 1.324519
C 1.667505 1.246381 1.857751
N 1.412241 0.079062 1.224984
C 2.387214 1.097125 3.218743
N 2.648688 4.111523 0.969558
C 1.967467 6.342274 1.490665
H 1.733302 -0.772834 1.644779
C 0.750699 -0.002645 -0.061853
C 1.344886 0.526608 4.207639
C 3.583762 0.131128 3.101213
C 2.894542 2.433857 3.773333
C 2.894909 5.443284 0.991310
C -0.430096 -4.413713 -2.003094
C -1.429193 -3.565325 -1.489150
C -0.652971 -5.769411 -2.050359
N -1.181034 -2.242924 -1.338195
N -2.594231 -4.080554 -1.014269
C -1.858009 -6.284379 -1.573497
C -1.675011 -1.176472 -1.860698
N -1.437816 -0.011858 -1.215220
C -2.401006 -1.023805 -3.217920
H -1.773407 0.839259 -1.625027
C -0.774904 0.066189 0.071285
C -2.878049 -2.363763 -3.791277
C -1.376190 -0.413475 -4.201181
C -3.620576 -0.089258 -3.081995
C -2.807283 -5.417463 -1.058694
Au 4.134199 2.672549 0.272247
C 5.517988 1.267250 -0.239804
C 5.307470 0.385550 -1.317845
C 6.692025 1.110273 0.523755
C 6.240422 -0.612558 -1.604002
C 4.070848 0.490450 -2.179452
C 7.398879 -0.774043 -0.849898
C 7.604639 0.100263 0.212621
C 8.413042 -1.834319 -1.195709
C 6.993717 2.019910 1.693030
Au -4.112555 -2.690087 -0.290385
C -5.529712 -1.330556 0.252871
C -6.712312 -1.191784 -0.500773
C -5.337091 -0.464184 1.346666
C -7.652103 -0.215719 -0.163181
C -6.994666 -2.085306 -1.687149
C -7.465168 0.641904 0.916198
C -6.296906 0.499911 1.659061
C -8.508068 1.663559 1.291354
C -4.091144 -0.548457 2.197011
C -4.115352 -5.927775 -0.529678
C 4.215253 5.912055 0.454340
H 5.038389 5.479683 1.027192
H 4.289012 6.998089 0.498578
H 4.347223 5.589404 -0.580201
H 3.332473 2.259828 4.757936
H 2.091017 3.159642 3.894562
H 3.662031 2.868929 3.135551
H 4.259877 0.434908 2.302302
H 4.135341 0.125970 4.042931
H 3.278835 -0.900826 2.912961
H 7.016196 3.066021 1.379079
H 7.956885 1.781076 2.148470
H 6.226926 1.939960 2.468419
H 0.494419 1.202902 4.311620
H 0.965976 -0.445337 3.888397
H 1.803809 0.402109 5.190469
H 3.969787 1.492701 -2.601844
H 3.170106 0.303874 -1.591166
H 4.092503 -0.226510 -3.002918
H 9.150361 -1.456463 -1.911232
H 8.959814 -2.166594 -0.310981
H 7.939249 -2.707399 -1.649155
H 6.058062 -1.282645 -2.439003
H 8.501334 -0.005229 0.815780
H 2.192724 7.399292 1.491952
H 0.010790 6.553853 2.367265
H -0.438557 4.101729 2.309793
H 1.029840 -0.943807 -0.533316
H 1.101211 0.818923 -0.687441
H -1.053809 1.006293 0.545311
H -1.124849 -0.756795 0.695605
H -1.841022 -0.286329 -5.180923
H -1.020196 0.562896 -3.869449
H -0.509639 -1.067011 -4.317163
H -4.173024 -0.080656 -4.023155
H -4.288455 -0.424143 -2.288317
H -3.340988 0.946120 -2.874386
H -2.057704 -3.068006 -3.926237
H -3.632544 -2.826807 -3.157816
H -3.323731 -2.185361 -4.771617
H -7.965769 -1.863191 -2.134138
H -6.233419 -1.969312 -2.463399
H -6.988129 -3.137771 -1.394362
H -3.201174 -0.322758 1.605827
H -4.127989 0.151297 3.034555
H -3.956126 -1.555199 2.598726
H -9.077097 1.991357 0.419116
H -9.223262 1.251242 2.010374
H -8.056421 2.544401 1.752324
H -8.555520 -0.124229 -0.758544
H -6.128150 1.158337 2.506116
H 0.491057 -3.970995 -2.354392
H 0.102933 -6.432158 -2.453725
H -2.056802 -7.346519 -1.592576
H -4.162686 -7.014350 -0.593049
H -4.254302 -5.626579 0.510400
H -4.949184 -5.505519 -1.094536



