46
Complex 1
C           -1.47992681      3.1724294278     -0.9902270129 
N           -0.28096723      3.8395004244     -1.1596084144 
C           -0.01484946      4.3668960919     -2.3870410051 
C           -0.87358198      4.2595361798     -3.4583769338 
C           -2.09530004      3.5733632773     -3.2961433387 
C           -2.38618196      3.0362583574     -2.0579904674 
H            0.93241167      4.8832273128     -2.4744297658 
H           -0.59923968      4.7019966420     -4.4106071733 
H          -2.791175850      3.4704630659     -4.1225696678 
H          -3.318970545      2.5054820122     -1.8997645907 
C          -1.860374614      1.8233479609      2.9675812363 
C          -2.923261674      1.5366137638      2.0855965265 
C          -2.822770933      1.9643081385      0.7767266193 
C          -1.684241535      2.6670399889      0.3411795237 
N          -0.643644846      2.9374932052      1.2100905146 
C          -0.763494712      2.5109282043      2.4980765028 
H          -1.891802494      1.5114013341      4.0065495054 
H          -3.799751660      0.9949391943      2.4264084722 
H          -3.624714186      1.7628164048      0.0745206708 
H           0.072732228      2.7458151104      3.1439109862 
Rh          0.927120577      3.9717580069      0.4601600073 
C           2.612937456      3.9898280734      1.9690964675 
C           2.055221933      5.3258189258      1.9282772856 
C           2.255701382      5.8365204068      0.6129381558 
C           2.935470256      4.8141331189     -0.1548435454 
C           3.221591346      3.7060364888      0.7050283658 
C           2.720382279      3.1213443722      3.1901826498 
H           2.522151078      2.0704210801      2.9557875936 
H           3.725864806      3.1781728888      3.6267071499 
H           2.017672914      3.4304335350      3.9692766488 
C           1.414106861      6.0379985735      3.0832426671 
H           0.756916836      6.8413180231      2.7397848409 
H           0.804169209      5.3556850119      3.6842442765 
H           2.163639976      6.4829872315      3.7521690467 
C           1.869096761      7.1946090342      0.1051330292 
H           1.512448940      7.1475449052     -0.9289569391 
H           1.064901622      7.6291246992      0.7049648742 
H           2.717330925      7.8926795903      0.1280123006 
C           3.443308041      4.9640654583     -1.5607991292 
H           3.303030562      4.0450475247     -2.1391666086 
H           2.935646363      5.7756223111     -2.0900139082 
H           4.515597476      5.1985136207     -1.5695573377 
C           4.026135883      2.4907264663      0.3561921611 
H           3.941194255      2.2469032821     -0.7068839872 
H           5.093917412      2.6381034744      0.5758833662 
H           3.692808259      1.6166157961      0.9228773267
69
TS 1a 
C           -0.79348416      1.0754237943     -0.8793376889 
N           -1.30977087      2.0944669959     -0.1259067609 
C           -2.31579440      1.8173939509      0.7355648732 
C           -2.84768444      0.5469288145      0.8846818212 
C           -2.32745073     -0.5004610442      0.1150026564 
C            2.33706375      2.4123663719     -3.3702457610 
C            2.01257951      1.0512431988     -3.4179422127 
C            0.29601206      1.4673162394     -1.7740786367 
N            0.61704456      2.7964507615     -1.7353856430 
C           1.620582653      3.2428546344     -2.5241386713 
Rh         -0.497966830      3.9645414644     -0.4404361789 
C           0.627666326      5.7324574631      0.3234695806 
C          -0.319578848      5.3109686121      1.3266704626 
C          -1.627670548      5.5019686667      0.7866627798 
C          -1.560544056      6.2235649622     -0.5044606279 
C          -0.119410938      6.2098559309     -0.7966872873 
C           2.122401718      5.7350799126      0.4667456811 
C           0.016478962      4.7990964469      2.6969696924 
C          -2.894016793      5.3395023545      1.5790633765 
C           0.473663303      6.8651440447     -2.0103571249 
C          -2.343157748      7.5379133386     -0.6251788325 
H          -3.423921504      7.3806651723     -0.5497174770 
H          -2.055527302      8.2274142211      0.1810220392 
H          -2.293073856      5.5213092614     -1.6993262948 
H          -2.144001172      8.0437976491     -1.5735218250 
C           0.984813630      0.5807203682     -2.6122725269 
C          -1.293705786     -0.2291113471     -0.7706421069 
H           2.620147289      5.5926873976     -0.4965161632 
H           2.473272032      6.6905922882      0.8756810999 
H           2.463406589      4.9400621385      1.1342323633 
H          -0.708017229      4.0521019313      3.0314477158 
H           1.004188670      4.3328920258      2.7205941348 
H           0.012329333      5.6147342761      3.4307539826 
H          -3.722663059      4.9711961477      0.9679799597 
H          -2.768062023      4.6595857318      2.4260416157 
H          -3.205803175      6.3073902119      1.9930259863 
H          -0.135150609      6.6899347654     -2.9021159305 
H           0.530155677      7.9514358100     -1.8620560635 
H           1.490291243      6.5218708486     -2.2189182411 
H          -2.684617014      2.6575955922      1.3105740324 
H          -3.651820469      0.3805546598      1.5934473033 
H          -2.720770205     -1.5073214022      0.2090330863 
H           3.135022178      2.8235102757     -3.9791397889 
H           2.554940318      0.3734387498     -4.0688046251 
H           1.833114512      4.3028312235     -2.4553502822 
H           0.720289684     -0.4698324992     -2.6289403764 
H          -0.874624103     -1.0247586406     -1.3749079366 
N           -2.97654641      5.0573007482     -2.6617544500 
C           -3.89212126      4.1515876536     -1.8969605616 
C          -5.143163590      3.6210390600     -2.5937679652 
H           -4.19639223      4.7295253113     -1.0189533199 
H           -3.26655145      3.3351108162     -1.5281309728 
H           -5.66233024      2.9547742490     -1.8973087298 
H           -5.83848927      4.4247275103     -2.8490164183 
H           -4.92389921      3.0512199911     -3.4972510449 
C           -3.64949150      6.2108204197     -3.3389252159 
C          -4.199797902      5.9646140764     -4.7443533854 
H          -2.903805865      7.0094876601     -3.3872972486 
H          -4.440269608      6.5527720477     -2.6652690847 
H          -4.676080391      6.8852952500     -5.0949854617 
H          -3.404134798      5.7210442358     -5.4534110682 
H          -4.945389510      5.1695638379     -4.7781533146 
C          -1.943134910      4.3746771051     -3.4982069138 
C          -2.358452973      3.1475067267     -4.3041358306 
H          -1.162822618      4.0790033926     -2.7855818118 
H          -1.514184336      5.1401894403     -4.1514620283 
H          -1.478552348      2.7833072884     -4.8440333526 
H          -2.695638670      2.3347905630     -3.6546602412 
H          -3.139423805      3.3569080582     -5.0379451913
70
TS 1b
C           -0.08820972      0.8102799783     -0.6009513659 
N           -0.79488843      1.7762964510      0.0579000682 
C           -1.71497334      1.3943167397      0.9684274325 
C           -1.97232338      0.0641698284      1.2661950799 
C           -1.24858528     -0.9292885860      0.6008820278 
C            2.66330443      2.4854583542     -3.3252578505 
C            2.63756283      1.0925901004     -3.2138486704 
C            0.88509226      1.3198797521     -1.5709686460 
N            0.91653894      2.6803940191     -1.6847153502 
C           1.794518815      3.2355259863     -2.5471613486 
Rh         -0.345744912      3.7323859317     -0.4399281082 
C           0.295939763      5.8124461247     -0.0179342759 
C          -0.559208273      5.3606987120      1.0619347577 
C          -1.867639643      5.1915998744      0.5237050160 
C          -1.939540460      5.8212976940     -0.8146574339 
C          -0.521031957      5.9209059171     -1.1852206812 
X            -0.6168978      5.5658471776      0.1104271742 
C           1.741713388      6.1982846837      0.1210298034 
C          -0.134918036      5.1930282085      2.4934220671 
C          -3.072026382      4.7619895216      1.3112361469 
C          -0.051676758      6.2856585443     -2.5676174785 
C          -2.957222674      5.3780738252     -1.8651899506 
H          -2.955763389      6.0627596814     -2.7211208403 
H          -2.754178582      4.3753091178     -2.2567515594 
H          -2.372050082      7.2857094043     -0.4856647069 
H          -3.974379217      5.3661686669     -1.4644654705 
C           1.740486761      0.5113046946     -2.3271021484 
C          -0.299778995     -0.5482054490     -0.3397172370 
H           2.279401070      6.0972679429     -0.8254878852 
H           1.850728660      7.2406150374      0.4492114936 
H           2.250346424      5.5673566940      0.8541164851 
H          -0.773750357      4.4783201064      3.0187713674 
H           0.891958266      4.8246603771      2.5602369149 
H          -0.182641739      6.1424352990      3.0418321797 
H          -3.757850064      4.1660105924      0.7011384705 
H          -2.795339838      4.1734345677      2.1896356683 
H          -3.634543964      5.6283238198      1.6833671830 
H          -0.321509083      5.5070371447     -3.2888497261 
H          -0.516549694      7.2122739767     -2.9182332782 
H           1.029631848      6.4356043839     -2.6107427786 
H          -2.247935365      2.1962806544      1.4621488472 
H          -2.724341513     -0.1854998764      2.0068150141 
H          -1.422262212     -1.9794496989      0.8116631272 
H           3.347487880      2.9853462289     -4.0022510444 
H           3.305303381      0.4739861804     -3.8043303458 
H           1.785603603      4.3161426999     -2.5954344262 
H           1.706745651     -0.5663769482     -2.2196293874 
H           0.271251798     -1.3011345519     -0.8693701973 
N           -2.77265206      8.4806382672     -0.4238370415 
C           -4.19217754      8.4655720961     -0.9221293954 
C          -5.150101528      7.6228254556     -0.0868114382 
H           -4.15332784      8.0750636683     -1.9422121078 
H           -4.54108921      9.5042406023     -0.9785782836 
H           -6.11687786      7.5870931720     -0.5967581790 
H           -4.79185397      6.5991443105      0.0252162618 
H           -5.32644235      8.0374261035      0.9090534953 
C           -2.66904911      9.1045673120      0.9450098639 
C          -1.704571186      8.3838469905      1.8807177952 
H          -3.663617027      9.1066500906      1.3905481819 
H          -2.385437629     10.1538680451      0.8139345398 
H          -1.612679865      8.9548050849      2.8096487731 
H          -2.075838204      7.3887600240      2.1291533610 
H          -0.708647046      8.2706165873      1.4490810171 
C          -1.929503602      9.2129698422     -1.4306765767 
C          -0.464858008      9.3849496889     -1.0423394030 
H          -2.391877184     10.1923641837     -1.6050173838 
H          -2.009801058      8.6435625636     -2.3607750455 
H           0.069879005      9.8201240348     -1.8913604952 
H          -0.335833364     10.0622550894     -0.1947087034 
H           0.004333318      8.4307584630     -0.8001706573
70
TS 1c
C           -0.20063266      0.9134997433     -0.4464464902 
N           -0.80516641      1.9599797472      0.1894765164 
C           -1.58800325      1.7087296220      1.2618627302 
C           -1.81085198      0.4275021722      1.7422206963 
C           -1.20908948     -0.6532589101      1.0888663267 
C            2.18395841      2.2127925845     -3.6796848150 
C            2.12807552      0.8374687187     -3.4337584626 
C            0.64590789      1.2904794377     -1.5834407893 
N            0.70146610      2.6322304643     -1.8367968638 
C           1.458392716      3.0698866603     -2.8659623967 
Rh         -0.306085485      3.8457027259     -0.4962573631 
C           1.258936463      5.4193088337      0.4070060568 
C           0.371898122      5.0670727078      1.4353525158 
C          -0.987720285      5.3784614357      0.9878303948 
C          -0.900675996      6.0342036414     -0.2815269587 
C           0.465094150      5.9488419083     -0.7022831323 
X            -0.0814212      5.4051661043      0.4170228104 
C           2.748602398      5.2509840600      0.3715639747 
C           0.693953164      4.4313998268      2.7542413147 
C          -2.203451757      5.3299741930      1.8678517377 
C           1.051208182      6.5998277828     -1.9214621952 
C          -1.990787191      6.8001576152     -0.9686043473 
H          -1.980884899      7.8479802836     -0.6398530129 
H          -1.864391609      6.8010978515     -2.0540195100 
H          -1.692551788      3.5930992096     -1.5640833992 
H          -2.980698368      6.3995242070     -0.7353267097 
C           1.350254228      0.3786848848     -2.3782670342 
C          -0.400531790     -0.4029407625     -0.0119468302 
H           3.071550101      4.7561276874     -0.5518070521 
H           3.258175800      6.2214388328      0.4123929093 
H           3.108752533      4.6505765247      1.2099648642 
H           0.093667396      3.5279887058      2.9154462521 
H           1.745417375      4.1440626915      2.8204193721 
H           0.479272761      5.1137066571      3.5854139253 
H          -3.113439744      5.1453352957      1.2907639122 
H          -2.120036260      4.5503858194      2.6305124500 
H          -2.337338625      6.2792367285      2.4015487951 
H           0.367086445      6.5662973097     -2.7736553213 
H           1.276834919      7.6551346682     -1.7243120568 
H           1.992470317      6.1276037401     -2.2173973439 
H          -2.045532792      2.5757212059      1.7217132878 
H          -2.447620951      0.2806402382      2.6079298374 
H          -1.366279948     -1.6695575211      1.4347699803 
H           2.777965530      2.6175119127     -4.4920085001 
H           2.681258252      0.1387621205     -4.0526523191 
H           1.460093450      4.1404494748     -3.0266549353 
H           1.294002196     -0.6830357411     -2.1689607227 
H           0.080598944     -1.2252072405     -0.5283039735 
N           -2.83369464      3.2288759256     -2.3259271612 
C           -3.88650285      3.2148737435     -1.2766125595 
C          -5.303706931      2.8376999681     -1.7086772633 
H           -3.88072995      4.2170504797     -0.8362147127 
H           -3.53304862      2.5329383681     -0.4974431782 
H           -5.98656505      2.9919006873     -0.8670497218 
H           -5.66051729      3.4539573585     -2.5388740269 
H           -5.37716353      1.7872209912     -2.0000488399 
C           -3.03374634      4.2833098725     -3.3497718890 
C          -1.766738886      4.5519081373     -4.1584744320 
H          -3.329078009      5.1868105291     -2.8126517313 
H          -3.866240215      4.0187005303     -4.0121304875 
H          -1.931174416      5.4010260095     -4.8278034000 
H          -0.933882123      4.7862124247     -3.4908864242 
H          -1.479333372      3.6960156268     -4.7757011831 
C          -2.487439094      1.8909515771     -2.8851211113 
C          -3.321005683      1.3865160201     -4.0661355927 
H          -2.539200601      1.1847235873     -2.0517663015 
H          -1.438043731      1.9428812269     -3.1853609523 
H          -2.982921267      0.3784006579     -4.3258985271 
H          -4.387557350      1.3326391908     -3.8424582449 
H          -3.191847300      2.0093726856     -4.9554939695
48
Complex 2
C            0.17735772      1.4697729864      0.7169531626 
N           -0.76518279      2.4439444472      0.7941823401 
C           -1.57208614      2.5033328682      1.8669050872 
C           -1.46530352      1.6121715552      2.9285146351 
C           -0.49351143      0.6138124629      2.8687575790 
C            0.33005429      0.5399504864      1.7501060397 
H           -2.32178702      3.2840350416      1.8552985563 
H           -2.13538401      1.7008215499      3.7764144435 
H          -0.381480249     -0.1007933349      3.6776992786 
H           1.083803035     -0.2351250119      1.6841030581 
C           2.369872216      1.6226790594     -2.8993950170 
C           2.703332919      0.6247863798     -1.9843059507 
C           2.001727642      0.5470124165     -0.7857597081 
C           0.988497983      1.4720225941     -0.5161989502 
N           0.682803403      2.4460510425     -1.4113575065 
C           1.348941870      2.5093644674     -2.5765713541 
H           2.883503731      1.7144968938     -3.8499388500 
H           3.493709864     -0.0863428424     -2.2015148496 
H           2.243166086     -0.2274384414     -0.0684000676 
H           1.038912187      3.2898560343     -3.2595378799 
Rh         -0.827510749      3.7917015679     -0.8239147464 
C           0.193593219      5.9002143827     -1.0068367108 
C          -0.567465185      5.9039384613      0.1750231522 
C          -1.954284165      5.5858780375     -0.1794208901 
C          -2.038893877      5.4862360070     -1.6072167133 
C          -0.703309468      5.5791697741     -2.1210112767 
X            -1.0477674      5.6494146753     -0.9685068286 
C           1.664040586      6.1458846882     -1.1577207512 
H           2.133899552      5.3760329411     -1.7793946773 
H           1.845760093      7.1111711166     -1.6448138043 
H           2.176021024      6.1541118898     -0.1936395621 
C          -0.096536717      6.1545203033      1.5750711372 
H          -0.461270748      5.3810910920      2.2591489806 
H           0.992976949      6.1718812341      1.6412734190 
H          -0.472498295      7.1166511198      1.9424549455 
C          -3.120318084      5.6434816355      0.7623804094 
H          -3.897711164      4.9270265697      0.4848050578 
H          -2.817680925      5.4456197975      1.7939725879 
H          -3.570875130      6.6433899957      0.7494292273 
C          -3.293127182      5.3620677870     -2.4189698681 
H          -3.116093766      4.8207606536     -3.3504991832 
H          -4.076699731      4.8386300428     -1.8681673413 
H          -3.668716462      6.3605876198     -2.6745623479 
C          -0.329393924      5.6293498814     -3.5723825332 
H          -0.902399996      4.9070987386     -4.1591137180 
H          -0.529841931      6.6260798672     -3.9838785536 
H           0.735328443      5.4324646754     -3.7231332940 
H          -1.824214172      2.7817799417     -1.4765213404
48
Complex 3X
C            0.27818324      1.4301839552      0.7980792459 
N           -0.49800739      2.5281883260      0.9980067407 
C           -1.24664366      2.6098997270      2.1101870981 
C           -1.26599800      1.6108442163      3.0780254573 
C           -0.47643143      0.4798323218      2.8817628885 
C            0.30257041      0.3904053338      1.7307524009 
H           -1.84410132      3.5063910565      2.2128545605 
H           -1.88754632      1.7232053972      3.9593875128 
H          -0.464878755     -0.3229021821      3.6120335271 
H           0.920770209     -0.4835593723      1.5663887129 
C           2.489930644      1.6045818521     -2.8129962572 
C           2.651689213      0.4789981902     -2.0078589500 
C           1.936877899      0.3919497415     -0.8159823635 
C           1.074454873      1.4286439633     -0.4506728927 
N           0.922694227      2.5217222630     -1.2443431265 
C           1.614892572      2.6010747658     -2.3928023033 
H           3.026719075      1.7148413252     -3.7486224374 
H           3.324078355     -0.3210718150     -2.3003529309 
H           2.054540077     -0.4768052657     -0.1801899955 
H           1.451302181      3.4937988625     -2.9823517165 
Rh         -0.427253805      3.9877457623     -0.5333559154 
C          -0.146103100      6.0136855477     -1.2425465199 
C          -0.922683242      6.0261335798      0.0029009311 
C          -2.156642921      5.3884332647     -0.2603129474 
C          -2.389739931      5.3342209938     -1.7685136519 
C          -0.932867778      5.3691550315     -2.2248353941 
X            -1.0373183      5.7014136935     -0.9262569700 
C           1.205652167      6.6378281359     -1.4181830436 
H           1.748469126      6.1927364647     -2.2552887426 
H           1.101577812      7.7103413270     -1.6247114995 
H           1.819303651      6.5278631716     -0.5209899947 
C          -0.480191061      6.6633618387      1.2854019773 
H          -0.989770636      6.2246187855      2.1461260835 
H           0.596155618      6.5557937391      1.4386736122 
H          -0.712913466      7.7355446273      1.2737350287 
C          -3.291303198      5.2148825807      0.7032472748 
H          -3.754732287      4.2289957841      0.5975113056 
H          -2.986515062      5.3490857141      1.7439436174 
H          -4.071465124      5.9591691577      0.4959234252 
H          -2.882445347      6.2735233575     -2.0850032932 
C          -0.571720580      5.1687067408     -3.6653978755 
H          -0.875554565      4.1775862996     -4.0165440395 
H          -1.099987798      5.9044533260     -4.2861082189 
H           0.496965402      5.2948414873     -3.8550035322 
C          -3.242416053      4.1714964810     -2.2889226160 
H          -3.324010899      4.2133829295     -3.3790492443 
H          -2.816346053      3.2018029379     -2.0143607061 
H          -4.256489939      4.2275005318     -1.8824460006 
48
Complex 3 
C            0.16499156      1.3330470363      0.7131143223 
N           -0.61646844      2.4288845626      0.9042990015 
C           -1.38087895      2.5050977726      2.0064346141 
C           -1.40973115      1.5046230191      2.9723174000 
C           -0.61344918      0.3768533067      2.7855011390 
C            0.18039875      0.2920381501      1.6447957987 
H           -1.98263655      3.3991219105      2.1031701538 
H           -2.04341778      1.6137720964      3.8453678067 
H          -0.608161036     -0.4266740709      3.5149154464 
H           0.804224628     -0.5791153856      1.4873592795 
C           2.428979378      1.5168133541     -2.8639221212 
C           2.579652518      0.3897752519     -2.0589423829 
C           1.846600347      0.2999566396     -0.8785834124 
C           0.978429193      1.3354790094     -0.5237718396 
N           0.838405457      2.4309258562     -1.3165519252 
C           1.547372415      2.5117283975     -2.4548183702 
H           2.979474443      1.6295947561     -3.7912378415 
H           3.257093026     -0.4091176345     -2.3427941876 
H           1.955035190     -0.5703922075     -0.2432641097 
H           1.392837886      3.4051653896     -3.0453037024 
Rh         -0.512457608      3.8997813890     -0.6139237917 
C          -0.152875928      5.9377108916     -1.2647394817 
C          -0.949815821      5.9446224810     -0.0331522333 
C          -2.193797502      5.3396375787     -0.3297038736 
C          -2.397638277      5.3076475860     -1.8394351078 
C          -0.937121074      5.3293139439     -2.2730092565 
X            -1.0477674      5.6494146753     -0.9685068286 
C           1.218768900      6.5249266182     -1.4067591861 
H           1.766565239      6.0688203017     -2.2346975843 
H           1.148859813      7.6007154862     -1.6100405579 
H           1.809659778      6.3931208462     -0.4975244817 
C          -0.513714286      6.5404400002      1.2711612794 
H          -1.050629730      6.0981833770      2.1136130904 
H           0.556248449      6.4000708423      1.4408211181 
H          -0.717170184      7.6185149782      1.2788932907 
C          -3.349747495      5.1723465833      0.6094372536 
H          -3.851964903      4.2127126132      0.4477342364 
H          -3.055773079      5.2432379633      1.6596333913 
H          -4.093840834      5.9593398604      0.4328003298 
C          -3.220679540      6.4995783233     -2.3784939637 
H          -3.282716979      6.4654575761     -3.4701348772 
H          -4.241852293      6.4737986297     -1.9871067416 
H          -2.758249629      7.4472929888     -2.0848050080 
C          -0.557041453      5.1491708106     -3.7114241235 
H          -0.913150431      4.1871896879     -4.0948038889 
H          -1.022386180      5.9325223785     -4.3230930273 
H           0.521243229      5.2161703410     -3.8761666877 
H          -2.890580183      4.3772756872     -2.1535889014
48
TS 2
C           -0.29619344      0.8814058471     -0.4768666665 
N           -0.73052153      1.9301201414      0.2780967312 
C           -1.51349931      1.6858036899      1.3481867709 
C           -1.89392238      0.4046557650      1.7204288252 
C           -1.45642343     -0.6773329184      0.9535401171 
C            2.16374732      2.1387576480     -3.6714590483 
C            1.92175433      0.7691128345     -3.5457848140 
C            0.55899572      1.2469256698     -1.6128532277 
N            0.80069910      2.5818536483     -1.7462245896 
C           1.584293874      3.0070103121     -2.7576543572 
Rh         -0.107229105      3.8082300571     -0.3414168813 
C           1.236491394      5.6157880213      0.3537008646 
C           0.389103501      5.2598358421      1.4450988570 
C          -0.974924497      5.3653653395      1.0054396445 
C          -1.009864117      5.8750103723     -0.3713970998 
C           0.402571982      5.9421433921     -0.7701676244 
X            -0.0814209      5.4051659999      0.4170230000 
C           2.735633672      5.6687621164      0.3577700829 
C           0.817706721      4.8628670830      2.8267114513 
C          -2.194507369      5.2189827077      1.8648059614 
C           0.864715403      6.5014521917     -2.0822318340 
C          -2.103722658      6.7540387566     -0.9340632479 
H          -1.996578408      7.7656463494     -0.5243892879 
H          -2.044136821      6.8183203269     -2.0227196020 
H          -1.397294670      4.5710904640     -1.0910427272 
H          -3.094254110      6.3800435546     -0.6660777059 
C           1.111515404      0.3246572408     -2.5087935320 
C          -0.653577768     -0.4323870034     -0.1533063713 
H           3.150246594      5.3206761094     -0.5924241977 
H           3.085046561      6.6966120296      0.5111444311 
H           3.159748896      5.0500664418      1.1509595049 
H           0.195005007      4.0545350922      3.2206819600 
H           1.854502969      4.5215172716      2.8451427356 
H           0.730671978      5.7099926503      3.5176359262 
H          -3.017254021      4.7513485644      1.3159484602 
H          -1.994046154      4.6294235283      2.7628627460 
H          -2.540596737      6.2047495310      2.1996455931 
H           0.255267070      6.1312443667     -2.9119899326 
H           0.781864993      7.5954190051     -2.0764329174 
H           1.911803092      6.2618258620     -2.2836546934 
H          -1.836933727      2.5543564004      1.9068290760 
H          -2.522023267      0.2622778524      2.5928053475 
H          -1.736466935     -1.6926999034      1.2139034473 
H           2.789346796      2.5320848623     -4.4650672421 
H           2.356325360      0.0613754161     -4.2439515116 
H           1.736734919      4.0764014428     -2.8217261962 
H           0.910481210     -0.7336670217     -2.3947944421 
H          -0.303827285     -1.2578921923     -0.7613470721 
66
TS 6
N          2.20130        2.93770        0.95680
C         -1.19570        1.16520        0.61520
N         -0.62240        1.86430        1.62790
C         -0.67500        1.38270        2.88020
C         -1.34050        0.20360        3.20070
C         -1.97280       -0.50120        2.17790
C         -0.34260        2.77820       -3.20900
C         -1.11490        1.61930       -3.15340
C         -0.98610        1.70740       -0.74840
N         -0.26640        2.84980       -0.81720
C          0.05330        3.36500       -2.01110
Rh         0.19250        3.79100        1.11630
C          0.71380        5.54250        2.25250
C         -0.51840        4.99950        2.74480
C         -1.48320        5.07870        1.65190
C         -0.96490        6.06980        0.69200
C          0.48740        5.97760        0.88040
C          1.98390        5.73200        3.01840
C         -0.82700        4.57330        4.14490
C         -2.92660        4.67800        1.71470
C          1.48050        6.68420        0.00860
C         -1.69420        7.32330        0.28710
H         -1.66650        8.00400        1.14990
H         -1.21080        7.82230       -0.55540
H         -1.91410        5.06590       -1.22170
H         -2.73930        7.12000        0.04480
C         -1.43940        1.07770       -1.91220
C         -1.88930       -0.02070        0.87370
H          2.85810        5.61410        2.37510
H          2.01270        6.74390        3.44070
H          2.06320        5.02130        3.84360
H         -1.61430        3.81700        4.17240
H          0.05640        4.18390        4.65690
H         -1.18520        5.43690        4.71870
H         -3.31010        4.47610        0.71040
H         -3.06360        3.77960        2.32080
H         -3.53720        5.47550        2.15680
H          1.21410        6.57580       -1.04760
H          1.51010        7.75810        0.23120
H          2.48770        6.28640        0.14770
H         -0.16910        1.96690        3.63900
H         -1.36060       -0.14530        4.22730
H         -2.51270       -1.41910        2.38800
H         -0.04880        3.22010       -4.15500
H         -1.45030        1.13250       -4.06390
H          0.64080        4.27710       -1.99420
H         -2.02610        0.16880       -1.85830
H         -2.35640       -0.57210        0.06700
N         -4.61220        4.72500       -3.47940
C         -5.29350        3.45740       -3.20320
H         -5.34890        2.86900       -4.12360
H         -4.74040        2.90770       -2.44340
H         -6.31010        3.65520       -2.84950
C         -5.17570        5.55540       -4.54930
H         -5.15990        5.00330       -5.49340
H         -6.21040        5.81620       -4.30850
H         -4.59560        6.47310       -4.66380
C         -3.56080        5.11520       -2.77520
H         -3.13720        6.08300       -3.07290
O         -3.05190        4.45130       -1.82890
H         -1.22310        5.42610       -0.75400
C          3.24480        2.43950        0.89240
C          4.55470        1.80630        0.80950
H          4.45500        0.80680        0.37590
H          5.21960        2.40410        0.17930
H          4.99100        1.71950        1.80910
55
TS 5 
C           -0.09085373      1.0168029335      0.5081512229 
N           -1.12789906      1.8908816391      0.5019922652 
C           -2.18491747      1.6957721959      1.3070505295 
C           -2.26437196      0.6074348521      2.1692497321 
C           -1.20853510     -0.3033749091      2.1892042538 
C           -0.11222542     -0.0954498674      1.3549683794 
H           -2.97945242      2.4310814334      1.2468075175 
H           -3.13763740      0.4788316975      2.7992005201 
H          -1.237662514     -1.1683529844      2.8440740856 
H           0.712725526     -0.7964605275      1.3653382070 
C           2.967851277      2.0412226362     -2.2423925966 
C           3.124753819      0.8698868791     -1.5021105621 
C           2.141807165      0.5066574825     -0.5838707542 
C           1.018543065      1.3229862525     -0.4200502465 
N           0.885096901      2.4621633577     -1.1429537740 
C           1.826275952      2.8085430091     -2.0342921454 
H           3.705918155      2.3541215950     -2.9726406104 
H           3.997762153      0.2404463848     -1.6426287560 
H           2.249318515     -0.4077381225     -0.0142884013 
H           1.649197962      3.7204355401     -2.5916647967 
Rh         -0.976437475      3.5775796948     -0.8390898343 
C          -0.276599250      6.2831948995     -1.5848479558 
C          -0.871474341      6.8410619420     -0.4206051209 
C          -2.088706165      6.1915003129     -0.2172618108 
C          -2.341706732      5.2552229584     -1.3452187166 
C          -1.166878555      5.2985522682     -2.1930176825 
X            -1.4012040      5.5398570037     -1.2226380026 
C           1.051478463      6.6750422377     -2.1098289296 
H           1.402826413      6.0279851120     -2.9139643001 
H           0.987333860      7.6975073307     -2.5124074662 
H           1.800049911      6.7163937748     -1.3099283154 
C          -0.211260772      7.8554903687      0.4601961726 
H          -0.812329564      8.0878800700      1.3407251575 
H           0.771633423      7.5062389554      0.7975177085 
H          -0.046506453      8.7938225991     -0.0799134368 
C          -3.035610810      6.3562679007      0.9116399556 
H          -3.443863513      5.3897710615      1.2241772613 
H          -2.587433069      6.8536102280      1.7726203550 
H          -3.893277418      6.9620751438      0.5841125204 
C          -3.757628598      5.0511145365     -1.8368667859 
H          -3.811212112      4.3268274648     -2.6512926495 
H          -4.423531272      4.7196989363     -1.0365440864 
H          -4.143319364      6.0062000744     -2.2149832566 
C          -1.141062264      5.0175610393     -3.6786796726 
H          -1.890635070      4.2754424808     -3.9591389378 
H          -1.350130810      5.9336626880     -4.2434280969 
H          -0.168683824      4.6419301960     -4.0084235994 
H          -2.388818399      3.0920197473     -1.2059847821 
H          -1.450592254      2.8005129687     -2.0803986020 
N           0.104374474      4.4742861912      1.0409502955 
C           0.652001343      4.8009035093      2.0079275760 
C           1.335727673      5.2204007230      3.2250652567 
H           1.110793332      4.5215620975      4.0364987220 
H           2.416919922      5.2377711880      3.0586658767 
H           1.002571653      6.2218638211      3.5145631131 
70
TS 4
C         -0.82610        1.12470       -1.07140
N         -1.28320        2.05850       -0.19350
C         -2.26830        1.74570        0.66740
C         -2.86720        0.49110        0.68160
C         -2.42120       -0.47290       -0.22210
C          2.32930        2.57750       -3.49940
C          1.92500        1.25580       -3.68520
C          0.27610        1.56230       -1.95300
N          0.67740        2.85110       -1.79070
C          1.68170        3.34260       -2.53560
Rh        -0.32360        3.91720       -0.28010
C          0.60580        5.85110        0.38110
C         -0.34030        5.40860        1.39890
C         -1.63790        5.43970        0.82540
C         -1.59600        6.07840       -0.52510
C         -0.14340        6.20600       -0.77440
C          2.08130        6.03690        0.58040
C          0.00360        5.06970        2.81880
C         -2.90630        5.17460        1.57590
C          0.41540        6.80410       -2.02560
C         -2.42740        7.38210       -0.64610
H         -3.49590        7.18370       -0.54100
H         -2.13130        8.07850        0.14570
H         -2.25860        5.43080       -1.56270
H         -2.26490        7.87070       -1.60700
C          0.89120        0.74430       -2.90350
C         -1.39110       -0.15250       -1.10320
H          2.63420        5.92820       -0.35540
H          2.28000        7.04470        0.96270
H          2.48780        5.32110        1.29670
H         -0.67190        4.31770        3.23200
H          1.02420        4.69550        2.91370
H         -0.08320        5.96920        3.43960
H         -3.65900        4.68660        0.95380
H         -2.74220        4.57320        2.47260
H         -3.33220        6.13000        1.90890
H         -0.11400        6.45020       -2.91430
H          0.29190        7.89440       -1.98520
H          1.48330        6.61380       -2.14760
H         -2.57070        2.52550        1.35430
H         -3.65920        0.27920        1.39140
H         -2.86350       -1.46390       -0.23790
H          3.13420        3.01110       -4.08260
H          2.41050        0.62760       -4.42510
H          1.96140        4.37090       -2.34420
H          0.57530       -0.28380       -3.03260
H         -1.03130       -0.89520       -1.80480
N         -3.07280        4.95100       -2.61470
C         -4.20040        4.35870       -1.83400
C         -5.48810        3.99820       -2.57660
H         -4.44740        5.09250       -1.05980
H         -3.78900        3.48130       -1.32200
H         -6.18480        3.55070       -1.86110
H         -5.97550        4.88550       -2.98700
H         -5.33230        3.28260       -3.38430
C         -3.43970        6.11370       -3.48480
C         -3.91630        5.80120       -4.90460
H         -2.54610        6.74410       -3.54740
H         -4.19680        6.68550       -2.94160
H         -4.16560        6.74460       -5.39920
H         -3.13500        5.32180       -5.50060
H         -4.80550        5.17040       -4.92570
C         -2.15540        3.97640       -3.24680
C         -2.74270        2.76420       -3.97070
H         -1.51580        3.61080       -2.43370
H         -1.50290        4.54210       -3.91970
H         -1.91670        2.16850       -4.37270
H         -3.31120        2.12140       -3.29300
H         -3.38680        3.04500       -4.80520
H          0.71610        3.25470        0.61040
60
TS 3
C         -0.16400        0.30180        0.15650
N         -0.74410        1.50990       -0.06070
C         -2.05970        1.67740        0.15470
C         -2.86170        0.65180        0.64430
C         -2.27700       -0.58700        0.90480
C         -0.91940       -0.76620        0.64800
H         -2.46430        2.65010       -0.09160
H         -3.91830        0.82680        0.81520
H         -2.87000       -1.40830        1.29450
H         -0.45970       -1.72960        0.83000
C          3.91000        0.21670       -1.01280
C          3.35890       -0.95580       -0.49710
C          2.02600       -0.95950       -0.09210
C          1.26940        0.21070       -0.19730
N          1.82800        1.35030       -0.68110
C          3.10810        1.35070       -1.08910
H          4.93900        0.25840       -1.35250
H          3.95500       -1.85930       -0.41760
H          1.58370       -1.86790        0.29840
H          3.48440        2.28440       -1.48960
Rh         0.57330        3.07300       -0.65570
C          1.79140        4.32790        0.73960
C          0.42220        4.36320        1.16500
C         -0.36750        4.93320        0.08490
C          0.53160        5.27660       -0.98320
C          1.86290        4.86590       -0.60820
C          2.95920        3.85700        1.54410
H          3.71370        3.37460        0.91870
H          3.43710        4.71730        2.02840
H          2.66120        3.15690        2.32610
C         -0.11100        3.93760        2.49490
H         -1.10890        3.50190        2.40640
H          0.54010        3.20940        2.98130
H         -0.18950        4.81010        3.15490
C         -1.82630        5.26770        0.12210
H         -2.31150        5.00740       -0.82230
H         -2.34000        4.75620        0.93840
H         -1.95450        6.34480        0.28280
C          0.13450        5.94870       -2.25680
C          3.11670        5.13570       -1.38140
H          2.96340        5.02170       -2.45670
H          3.44870        6.16520       -1.20060
H          3.93410        4.47950       -1.07520
H          0.33200        2.69160       -2.34000
H         -0.56740        2.84120       -2.35100
H          0.86970        5.78930       -3.04730
H         -0.83810        5.59230       -2.60190
H          0.05870        7.02920       -2.08120
N         -2.45120        1.67190       -4.37600
C         -1.35110        0.75610       -4.06850
H         -0.44180        1.04520       -4.60600
H         -1.15610        0.76160       -2.99470
H         -1.63440       -0.25280       -4.37480
C         -3.27670        1.36000       -5.55040
H         -2.65030        1.32740       -6.44670
H         -3.76020        0.38840       -5.41590
H         -4.04370        2.12440       -5.68410
C         -2.65940        2.76600       -3.65390
H         -3.52740        3.36330       -3.95800
O         -1.97460        3.14840       -2.66770
49
Complex 6
C           -0.54817366      0.7365038412      0.5701145604 
N           -0.86797983      2.0143078861      0.9064972281 
C           -1.72503343      2.2515584660      1.9151631342 
C           -2.29055991      1.2242414826      2.6621617207 
C           -1.95378079     -0.0918348322      2.3473715029 
C           -1.08085480     -0.3364445233      1.2891630274 
H           -1.96009514      3.2896319920      2.1156947072 
H           -2.97818717      1.4573166234      3.4676165972 
H          -2.370589065     -0.9198627806      2.9118435185 
H          -0.823793440     -1.3557810893      1.0281301283 
C           1.949774573      0.5116738887     -2.8498349060 
C           1.563228043     -0.6852517551     -2.2477902884 
C           0.752243898     -0.6466187442     -1.1155701858 
C           0.348441937      0.5854938730     -0.5952266503 
N           0.753748280      1.7432185396     -1.1812644776 
C           1.522515460      1.7079926733     -2.2843183469 
H           2.567258444      0.5252207909     -3.7411519425 
H           1.880595368     -1.6388441347     -2.6575436013 
H           0.435203600     -1.5714502891     -0.6499257120 
H           1.789649993      2.6641418384     -2.7179762894 
Rh          0.134484524      3.5336597257     -0.2039655395 
C           2.153320138      4.2848215086      0.3155536566 
C           1.285917136      4.3983861667      1.4675544968 
C           0.212069278      5.3120412353      1.1333282729 
C           0.434956223      5.7679466674     -0.2153927470 
C           1.611423068      5.1140166398     -0.7384463980 
X             1.9820138      4.8506275667      1.0057932324 
C           3.418060793      3.4967489924      0.2449694090 
H           3.608265349      3.1195442349     -0.7615576240 
H           4.258515392      4.1486758443      0.5162891614 
H           3.413490723      2.6550719919      0.9388986144 
C           1.502808097      3.7511752691      2.7947252547 
H           0.560796522      3.5517875009      3.3086239818 
H           2.056729384      2.8149819903      2.7071623286 
H           2.089038746      4.4276130494      3.4293898502 
C          -0.830695137      5.8348435123      2.0712616623 
H          -1.788680455      5.9950479258      1.5710379615 
H          -0.984800786      5.1704149468      2.9232861176 
H          -0.505102425      6.8013311941      2.4742563160 
C          -0.398360503      6.7652679530     -0.9471300278 
C           2.251285327      5.3936190278     -2.0629851874 
H           1.511044733      5.5237741820     -2.8557265325 
H           2.833752609      6.3209852578     -2.0010450950 
H           2.943341021      4.6021997755     -2.3569248400 
H          -1.109349820      3.5423236570     -1.6776823851 
H          -1.584719912      3.6445810783     -1.0636793845 
H          -0.385603035      6.5995030022     -2.0260374089 
H          -1.432986120      6.7725945704     -0.5996827685 
H           0.017520271      7.7653681260     -0.7642874242
53
Complex 7
C           -0.68052643      1.3353008702      0.3518031787 
N           -1.37398913      2.3739149429     -0.1812069573 
C           -2.71689149      2.3690506748     -0.1654341781 
C           -3.44503059      1.3383948006      0.4193261091 
C           -2.74923751      0.2807043667      1.0042952664 
C           -1.35651181      0.2755444746      0.9618666700 
H           -3.20546225      3.2154416275     -0.6333753566 
H           -4.52890962      1.3715168900      0.4156301580 
H          -3.282238932     -0.5364188457      1.4799857945 
H          -0.807542077     -0.5506564673      1.3962910976 
C           3.492140292      1.6459801793     -0.3205389366 
C           3.034631515      0.5505335070      0.4101739634 
C           1.669585327      0.4229769482      0.6599521474 
C           0.788163126      1.4016404116      0.1944463116 
N           1.254620446      2.4816321725     -0.4835104739 
C           2.565323495      2.5906391866     -0.7506346530 
H           4.543518601      1.7746525521     -0.5533153734 
H           3.727866338     -0.2012051800      0.7738973497 
H           1.301721164     -0.4331832547      1.2115436228 
H           2.869864715      3.4589360775     -1.3223420806 
Rh         -0.202769116      3.9972215782     -0.8878750358 
C           0.993310015      5.8431344562     -0.4586001575 
C           0.288050911      5.3793308095      0.7299558788 
C          -1.125628346      5.5069275581      0.4784796490 
C          -1.305357457      5.9168512154     -0.8874104552 
C           0.017800220      6.1578772622     -1.4501296549 
X            -0.2947968      6.0303185864     -0.4644755867 
C          -0.525683394      2.8131515454     -3.9742926475 
N          -0.425228999      3.2335653648     -2.9001582745 
C          -0.647047301      2.2844035654     -5.3262236101 
H          -0.373558213      1.2247779618     -5.3341630543 
H          -1.678043881      2.3916661063     -5.6767695773 
H           0.020145580      2.8313005316     -5.9997633569 
C           2.469315971      6.0520954989     -0.5597321248 
H           2.833937296      5.9430404288     -1.5836320252 
H           2.706293996      7.0733654861     -0.2363896535 
H           3.024245075      5.3731355638      0.0905750990 
C           0.922920738      5.0230763589      2.0371825464 
H           0.279911102      4.3710784357      2.6313381627 
H           1.882807815      4.5219189844      1.8946149578 
H           1.106289629      5.9332568053      2.6214285035 
C          -2.202303743      5.2551638639      1.4812214422 
H          -3.168004123      5.0636268241      1.0122267361 
H          -1.958469101      4.4217531086      2.1434380860 
H          -2.313170393      6.1502762728      2.1061174801 
C          -2.606119946      6.2342696704     -1.5550137789 
H          -2.559288071      6.0545388637     -2.6306726584 
H          -3.431523978      5.6477068001     -1.1450559957 
H          -2.852489139      7.2917405347     -1.4030878188 
C           0.284541757      6.6937354238     -2.8172969340 
H          -0.450046120      6.3340629069     -3.5402746880 
H           0.215138685      7.7883541883     -2.7913414384 
H           1.283001980      6.4314565272     -3.1709781178
53
Complex 1, CF3 
C           -1.74229292      3.5273411647     -0.8266051750 
N           -0.44565123      3.8443314279     -1.1877453027 
C           -0.25200197      4.4100904268     -2.4146170304 
C           -1.27066888      4.6800494359     -3.2952671946 
C           -2.59838006      4.3615046515     -2.9244964711 
C           -2.82000815      3.7865303343     -1.6912126618 
H            0.77517852      4.6467422072     -2.6605381484 
H           -1.05244332      5.1358634771     -4.2545877094 
H          -3.829253841      3.5362632011     -1.3895016329 
C          -1.835810563      1.7721134255      2.9838704767 
C          -3.069969803      1.9384336332      2.3124487776 
C          -3.068152363      2.5137040857      1.0592966874 
C          -1.859221396      2.9261503295      0.4716764099 
N          -0.653983742      2.7687750265      1.1316926664 
C          -0.682239681      2.1931099228      2.3688663424 
H          -1.793520221      1.3272635207      3.9717418151 
H          -4.002822369      2.6504295110      0.5294102277 
H           0.278873355      2.0888346116      2.8554210046 
Rh          1.010377606      3.4104824971      0.1590932891 
C           2.789111547      3.3295911135      1.5624423807 
C           2.843363332      4.6116768378      0.9207877004 
C           2.960970198      4.3724554460     -0.4870638133 
C           3.083885745      2.9462698590     -0.7057986750 
C           2.983794015      2.3011468853      0.5638686333 
C           2.764589383      3.1093692269      3.0481637181 
H           2.449933896      2.0937053886      3.3053533171 
H           3.764814802      3.2483487586      3.4787665154 
H           2.092353087      3.8100337430      3.5525520793 
C           2.827568613      5.9483726814      1.6011461335 
H           2.394901490      6.7205507804      0.9592181403 
H           2.244452660      5.9236803834      2.5262015856 
H           3.844478886      6.2739971994      1.8650465303 
C           3.140975049      5.4374012620     -1.5319771502 
H           2.957596359      5.0545230866     -2.5400120304 
H           2.471960045      6.2876683557     -1.3673319584 
H           4.169020590      5.8230463843     -1.5232437852 
C           3.346461810      2.2808923270     -2.0251067777 
H           3.022383488      1.2369991649     -2.0183273227 
H           2.818643083      2.7803385844     -2.8429786092 
H           4.416629929      2.2934640636     -2.2735640496 
C           3.123039503      0.8310153277      0.8330716954 
H           2.851613064      0.2354934347     -0.0425458359 
H           4.155901909      0.5701423521      1.1027083417 
H           2.482229065      0.5066656259      1.6586349598 
X             2.9622909      3.5224710548      0.3765053061 
C          -4.336618462      1.4564950763      2.9536790337 
F          -5.437992107      1.8965792765      2.3075386533 
F          -4.401564414      0.1035676319      2.9765895997 
F          -4.426559257      1.8651826124      4.2415795423 
C          -3.722662658      4.6280365988     -3.8796396108 
F          -4.933480151      4.4350767331     -3.3132466612 
F          -3.687656523      5.8992053273     -4.3442544387 
F          -3.655944791      3.8223652766     -4.9664749019 
54
Complex 2, CF3
C           -0.47543571      1.1361877119      1.1425481795 
N           -1.12794170      2.3125240886      0.9663279570 
C           -2.44173212      2.3862728609      1.2458410359 
C           -3.17139714      1.2928399751      1.6909598317 
C           -2.50943082      0.0763173622      1.8644385258 
C           -1.15041267     -0.0019434635      1.5953832812 
H           -2.90319532      3.3565481399      1.1142237129 
H           -4.22980040      1.3921222226      1.9041539705 
H          -0.632165902     -0.9406424977      1.7401602349 
C           3.645891801      1.3964597235      0.2377813572 
C           3.146699140      0.1604268451      0.6511737515 
C           1.799212329      0.0398998962      0.9588937853 
C           0.966146595      1.1569025764      0.8362919160 
N           1.457043341      2.3520763043      0.4239373935 
C           2.767255943      2.4660403102      0.1432141188 
H           4.695381140      1.5281496297     -0.0007469309 
H           1.411812391     -0.9156075487      1.2870026411 
H           3.107372530      3.4497893528     -0.1538263339 
Rh          0.054043224      3.9216194613      0.2671933253 
C           0.967182606      5.5595443486     -0.9077898169 
C          -0.054878750      6.1207736320     -0.0721912944 
C          -1.297717834      5.5177741015     -0.4574478279 
C          -1.059624522      4.6999608566     -1.6511950096 
C           0.319194433      4.7258951300     -1.9254073806 
C           2.405522084      5.9837955139     -0.9279428519 
H           3.037501079      5.2539117013     -1.4405327799 
H           2.512429742      6.9312280551     -1.4703228454 
H           2.796073149      6.1351260518      0.0814974597 
C           0.132709959      7.1857774401      0.9660767236 
H          -0.608762833      7.1065662828      1.7633776486 
H           1.124521069      7.1361684622      1.4195159790 
H           0.023561800      8.1736792300      0.5014646975 
C          -2.647978448      5.8883760105      0.0786848064 
H          -3.397733104      5.1255208458     -0.1471037113 
H          -2.623907362      6.0444417382      1.1600866714 
H          -2.995146291      6.8207503926     -0.3832855857 
C          -2.134571519      3.9736625026     -2.4002519504 
H          -1.721824097      3.2518163660     -3.1074292712 
H          -2.799668880      3.4328190982     -1.7189256828 
H          -2.754643039      4.6808153952     -2.9639760619 
C           1.051855467      4.0340400884     -3.0337856531 
H           0.424378497      3.2990569630     -3.5412032910 
H           1.391120641      4.7610603372     -3.7812275265 
H           1.941627414      3.5154478160     -2.6612571329 
H           0.360185290      4.1941781532      1.7751437193 
X            -0.2321852      5.3433726857     -1.0214901344 
C          -3.284897402     -1.1355821821      2.3393179787 
F          -2.478098735     -2.1957373215      2.5262682274 
F          -3.909441394     -0.8645042759      3.4981022924 
F          -4.220843383     -1.4706992660      1.4334147603 
C           4.087185236     -1.0221135658      0.7556378524 
F           3.447468639     -2.1275218226      1.1761506793 
F           4.639120046     -1.2804563068     -0.4434825839 
F           5.082098199     -0.7513348063      1.6178544316 
54
Complex 3, CF3
C          0.09030        1.29740        0.69140
N         -0.68700        2.39220        0.89750
C         -1.52540        2.40650        1.94740
C         -1.64000        1.34350        2.83660
C         -0.85050        0.21530        2.62480
C          0.02310        0.19220        1.54220
H         -2.12490        3.29960        2.06610
H         -2.33850        1.39500        3.66390
H          0.62310       -0.69040        1.36080
C          2.55370        1.60360       -2.73790
C          2.74810        0.51490       -1.89120
C          1.95100        0.38750       -0.75760
C          0.97920        1.35330       -0.48960
N          0.80670        2.42480       -1.30740
C          1.57340        2.53220       -2.40570
H          3.15610        1.73840       -3.62890
H          2.10870       -0.44720       -0.08650
H          1.39140        3.39730       -3.02990
Rh        -0.56190        3.89950       -0.60830
C         -0.18570        5.90230       -1.37780
C         -0.87020        5.99970       -0.08410
C         -2.16010        5.43760       -0.23870
C         -2.49790        5.33600       -1.72310
C         -1.08160        5.28350       -2.28500
Xx        -1.05340        5.65070       -0.97140
C          1.17960        6.45050       -1.67090
H          1.62740        5.97940       -2.54910
H          1.11440        7.52600       -1.87990
H          1.86250        6.31840       -0.82840
C         -0.29840        6.64910        1.14080
H         -0.77580        6.28560        2.05360
H          0.77740        6.47880        1.22880
H         -0.46000        7.73400        1.09650
C         -3.23150        5.38420        0.81030
H         -3.85580        4.49130        0.69840
H         -2.82900        5.40850        1.82670
H         -3.89930        6.25050        0.71470
C         -3.34170        6.51870       -2.25760
H         -3.50820        6.42030       -3.33460
H         -4.32310        6.54060       -1.77440
H         -2.84060        7.47380       -2.06900
C         -0.83900        5.01030       -3.73940
H         -1.29000        4.06000       -4.04400
H         -1.30350        5.79480       -4.35130
H          0.22190        4.99350       -4.00050
H         -3.04070        4.40610       -1.94290
C         -0.90830       -0.95660        3.58520
F         -0.53970       -2.09830        2.97650
F         -0.07480       -0.74940        4.61970
F         -2.14860       -1.11480        4.07480
C          3.77920       -0.54700       -2.21880
F          4.24810       -1.12360       -1.09750
F          3.22880       -1.50900       -2.98040
F          4.81420       -0.02110       -2.89340
55
Complex 1, OMe 
C           -1.74959431      3.5083781615     -0.7777337558 
N           -0.47467434      3.8872774258     -1.1322253114 
C           -0.32222510      4.5022473364     -2.3384718743 
C           -1.35745660      4.7593677889     -3.2030329474 
C           -2.66919249      4.3727405355     -2.8406448007 
C           -2.85568861      3.7463846577     -1.6213244955 
H            0.69088478      4.7919572038     -2.5872677445 
H           -1.18443063      5.2530391978     -4.1525550120 
H          -3.839009669      3.4319793821     -1.2990496081 
C          -1.745129718      1.6282765090      2.9828590534 
C          -2.987970013      1.7493301613      2.3228814964 
C          -3.014644777      2.3692663231      1.0837596134 
C          -1.832735834      2.8586344305      0.5062031102 
N          -0.616433324      2.7385088287      1.1539256021 
C          -0.617443691      2.1300497625      2.3656731126 
H          -1.649644225      1.1565396648      3.9527836461 
H          -3.966163919      2.4624718723      0.5734318137 
H           0.348605326      2.0553818975      2.8494341377 
Rh          1.030715993      3.4549995140      0.1803613950 
C           2.843637111      3.3935224394      1.5514803886 
C           2.892980684      4.6709821364      0.9056737214 
C           2.974150010      4.4191395617     -0.5018788417 
C           3.118879765      2.9908234820     -0.7140517229 
C           3.039238914      2.3566586484      0.5557361323 
C           2.841397687      3.1772160538      3.0383785989 
H           2.507106599      2.1692076099      3.3034583347 
H           3.850640918      3.2931043241      3.4562017939 
H           2.191414474      3.8928911505      3.5515209856 
C           2.896074256      6.0127041432      1.5778942633 
H           2.450265482      6.7834473285      0.9419360850 
H           2.331614540      5.9960187686      2.5152629454 
H           3.918153079      6.3420623011      1.8201303451 
C           3.134104622      5.4725566375     -1.5619047814 
H           2.888332262      5.0893421874     -2.5570965507 
H           2.498418874      6.3429140825     -1.3705318457 
H           4.171894067      5.8291615316     -1.6102366411 
C           3.365572402      2.3257809600     -2.0370892997 
H           3.081968246      1.2699035450     -2.0133189639 
H           2.790207640      2.7972656833     -2.8400756084 
H           4.425277579      2.3760645074     -2.3257754375 
C           3.185947224      0.8894275756      0.8399499633 
H           2.947127325      0.2852224633     -0.0398368174 
H           4.211103904      0.6353576194      1.1457884520 
H           2.520476831      0.5632438340      1.6461592029 
X             2.9622909      3.5224710548      0.3765053061 
O          -4.178390546      1.2984816505      2.8124496642 
O          -3.646648068      4.6595891593     -3.7438880771 
C          -4.183724757      0.6557054354      4.0780566473 
H          -5.221973302      0.3798186226      4.2706017456 
H          -3.565847174     -0.2516726547      4.0757140390 
H          -3.836024292      1.3251987109      4.8755117559 
C          -4.978520763      4.2901232344     -3.4209843453 
H          -5.593766926      4.6062437891     -4.2649395829 
H          -5.074941629      3.2043930127     -3.2890517069 
H          -5.326953852      4.7940027199     -2.5098405864 
56
Complex 2, OMe
C           -1.67757414      3.4824071474     -0.8055391285 
N           -0.49800756      4.0941470528     -1.0649669970 
C           -0.35629489      4.7659740680     -2.2260322065 
C           -1.35146686      4.8349880235     -3.1798362525 
C           -2.57500502      4.1881946705     -2.9321855844 
C           -2.73466557      3.5090968523     -1.7170896732 
H            0.59324123      5.2646042729     -2.3726779533 
H           -1.20874853      5.3796293385     -4.1056523258 
H          -3.663588809      3.0098305525     -1.4822277041 
C          -1.728006944      1.6482808147      3.0178865933 
C          -2.887095063      1.5427618474      2.2337860280 
C          -2.889570605      2.1416332398      0.9643038067 
C          -1.759498761      2.8059500993      0.5089537562 
N          -0.635114035      2.8886308065      1.2724567441 
C          -0.640303947      2.3329739993      2.4931021175 
H          -1.659993535      1.2233243097      4.0106598273 
H          -3.791548200      2.0664223160      0.3706084614 
H           0.267091572      2.4520293577      3.0721674150 
Rh          1.012507678      3.8708242778      0.3935309416 
C           2.835427077      3.2832270461      1.4969765091 
C           3.082585421      4.5402027190      0.8522508027 
C           2.957671664      4.3248397314     -0.5598328341 
C           2.799747496      2.8849691126     -0.7910523550 
C           2.726197716      2.2518106984      0.4598184925 
C           2.961831719      3.0130563289      2.9670077720 
H           2.446977770      2.0920601229      3.2535158647 
H           4.015446931      2.8872893240      3.2441362693 
H           2.557571229      3.8348821874      3.5633697915 
C           3.457689878      5.8259897236      1.5265810890 
H           3.122557042      6.6928401265      0.9536497121 
H           3.025953302      5.8956497121      2.5269896237 
H           4.548655170      5.8875575163      1.6247660502 
C           3.234190280      5.3409855859     -1.6277195515 
H           2.792677631      5.0510576434     -2.5848044497 
H           2.850658796      6.3271135129     -1.3540787174 
H           4.314206551      5.4378391328     -1.7920109734 
C           2.709328478      2.2591324057     -2.1498615956 
H           2.386722785      1.2174436832     -2.0973128292 
H           1.999907599      2.7966952312     -2.7880782438 
H           3.683091207      2.2851425643     -2.6533073676 
C           2.537719659      0.7930396848      0.7465497658 
H           2.274681673      0.2322418319     -0.1524715305 
H           3.456111658      0.3580487811      1.1585596276 
H           1.744061555      0.6331728223      1.4844325861 
X             2.9737772      3.5662252536      0.3593919355 
O          -4.015808533      0.9173837272      2.5903876243 
O          -3.502954750      4.2812817976     -3.8924990768 
C          -4.088173752      0.2861016908      3.8767017918 
H          -5.084867755     -0.1501753527      3.9323870234 
H          -3.335282478     -0.5047300314      3.9682348863 
H          -3.962526848      1.0195347477      4.6808737846 
C          -4.774492082      3.6470090452     -3.7059085042 
H          -5.342545021      3.8583726521     -4.6111615151 
H          -4.659900290      2.5630284743     -3.5902438276 
H          -5.298899252      4.0644293191     -2.8387154311 
H           0.437875135      5.1720791843      1.0318666611
56
Complex 3, OMe 
C           -1.74879094      3.4705511357     -0.8169661522 
N           -0.50986357      3.8801725206     -1.1849844378 
C           -0.37134904      4.5040778274     -2.3736997274 
C           -1.42243979      4.7427534415     -3.2360181296 
C           -2.70915506      4.3184905892     -2.8647138054 
C           -2.86463365      3.6732459532     -1.6298538342 
H            0.63196935      4.8211445975     -2.6265870274 
H           -1.27205744      5.2473015463     -4.1832435887 
H          -3.838901119      3.3352778866     -1.3080192497 
C          -1.804595228      1.5819895717      2.9855283238 
C          -3.019584739      1.6876432866      2.2947877688 
C          -3.016615554      2.3099137439      1.0349873658 
C          -1.831959878      2.7978578850      0.5040219498 
N          -0.652172292      2.6864774722      1.1788330092 
C          -0.663464165      2.0953646149      2.3832887043 
H          -1.730709800      1.1188310945      3.9608576525 
H          -3.959613882      2.3887616304      0.5094550327 
H           0.292222127      2.0342143565      2.8884982878 
Rh          1.067309729      3.4342464527      0.1721624449 
C           2.775960406      3.5187523804      1.6141761173 
C           3.148691845      4.8734106203      1.0192905615 
C           2.904500392      4.5511018778     -0.4523613156 
C           3.053465442      3.1582410035     -0.6651272451 
C           2.971359705      2.5036376462      0.6451113292 
C           2.689911567      3.3238855870      3.0994793731 
H           2.413020998      2.3035494316      3.3780998738 
H           3.663451235      3.5252994044      3.5657880699 
H           1.971700305      4.0171623089      3.5503828157 
C           4.592947588      5.3266245570      1.3366579521 
H           4.822344665      6.2725689868      0.8367222362 
H           4.723061880      5.4850362835      2.4116125160 
H           5.319612754      4.5765814216      1.0075179516 
C           2.976251612      5.6219465184     -1.5011017750 
H           2.784562581      5.2428118322     -2.5083463305 
H           2.269090761      6.4317730469     -1.2917056653 
H           3.978394154      6.0702636038     -1.5171687224 
C           3.322667853      2.4539491440     -1.9621912981 
H           2.839087768      1.4747943557     -2.0016292286 
H           2.976443676      3.0365425964     -2.8191935478 
H           4.401904246      2.2974426633     -2.0881804346 
C           3.146237395      1.0325819132      0.8839209001 
H           2.708776858      0.4348980555      0.0804116340 
H           4.214104958      0.7842170057      0.9396142675 
H           2.690186319      0.7180507369      1.8257616954 
X             2.9737772      3.5662252536      0.3593919355 
O          -4.205364772      1.2450833337      2.7293513086 
O          -3.696431112      4.5701237345     -3.7324222397 
C          -4.285430788      0.5975242959      4.0065148265 
H          -5.334090391      0.3313776431      4.1332427001 
H          -3.671480304     -0.3091124470      4.0245609873 
H          -3.979052709      1.2763312320      4.8093555816 
C          -5.033952838      4.1639565455     -3.4187435756 
H          -5.640266655      4.4755488380     -4.2684065908 
H          -5.097460057      3.0764377447     -3.3033201018 
H          -5.392929584      4.6614196215     -2.5111581105 
H           2.460156460      5.6553918854      1.3674405650 
63
Complex 1, NMe2
C           -1.73732837      3.6523278625     -0.7458842002 
N           -0.44540647      3.9436059078     -1.1222952768 
C           -0.28357767      4.5263819504     -2.3376848002 
C           -1.31389492      4.8385749028     -3.1932888218 
C           -2.65889806      4.5617084002     -2.8183163947 
C           -2.83210942      3.9519953030     -1.5735281570 
H            0.74048089      4.7442766784     -2.6158304488 
H           -1.07232278      5.2976716405     -4.1433921289 
H          -3.822323790      3.6923957908     -1.2271350603 
C          -1.799982732      1.7449817038      2.9899654299 
C          -3.066166050      1.9436505675      2.3703289312 
C          -3.043930785      2.5816006278      1.1277171298 
C          -1.838588344      3.0064089344      0.5442249003 
N          -0.625146753      2.8106385232      1.1652471073 
C          -0.654078839      2.1858791003      2.3702288187 
H          -1.708723440      1.2510227249      3.9489261067 
H          -3.963233149      2.7496461335      0.5843538347 
H           0.310466015      2.0415753701      2.8420439511 
Rh          1.052837836      3.4202257147      0.1654461311 
C           2.889342043      3.2255912841      1.4954956859 
C           3.004348687      4.5103255312      0.8717373016 
C           3.039194490      4.2799838475     -0.5404512605 
C           3.097658792      2.8487266650     -0.7802395397 
C           3.010509359      2.1972231774      0.4789530790 
C           2.901118154      2.9815149633      2.9782154589 
H           2.497699590      1.9961231417      3.2322519976 
H           3.923650659      3.0154122684      3.3785389234 
H           2.314621992      3.7325878947      3.5165758152 
C           3.098602095      5.8365931994      1.5672951879 
H           2.686237243      6.6423687863      0.9528800299 
H           2.550476653      5.8362162579      2.5145211191 
H           4.141969715      6.1036888772      1.7964688776 
C           3.233140937      5.3424650382     -1.5858660609 
H           2.939973268      4.9928598770     -2.5807042824 
H           2.651631760      6.2427614845     -1.3629644129 
H           4.287695028      5.6420759009     -1.6565535775 
C           3.279424896      2.1942650104     -2.1196940045 
H           2.926083508      1.1591095218     -2.1099358645 
H           2.725121331      2.7170976643     -2.9062433697 
H           4.335476949      2.1787082965     -2.4261078108 
C           3.079131602      0.7191125359      0.7352960193 
H           2.783685796      0.1453881615     -0.1479006235 
H           4.094661228      0.3991803838      1.0108440520 
H           2.415520239      0.4179147266      1.5526597704 
X             2.9737770      3.5662250000      0.3593920000 
C          -4.185918005      0.5716886841      4.0676799017 
H          -5.196771422      0.3890366904      4.4380186396 
H          -3.750362625     -0.3947337390      3.7665636846 
H          -3.599962363      0.9621510432      4.9060142851 
C          -3.478008499      5.1770402810     -5.0470354830 
H          -4.420546662      5.4444927318     -5.5290517937 
H          -2.802003830      6.0303130257     -5.1630812534 
H          -3.045000343      4.3212464467     -5.5896331512 
N          -4.248725284      1.5355604260      2.9800376358 
N          -3.729272773      4.8967101870     -3.6420526034 
C          -5.055108385      4.4245014846     -3.2850570785 
H          -5.780933627      4.8218652309     -3.9975248573 
H          -5.139425381      3.3247989690     -3.2829446646 
H          -5.338912787      4.7869987654     -2.2907475146 
C          -5.481146591      1.5933704172      2.2143034701 
H          -6.314524705      1.2945468123      2.8535017309 
H          -5.677881139      2.6168138418      1.8760725992 
H          -5.473386343      0.9376798068      1.3275062221 
64
Complex 2, NMe2 
C           -1.72780367      3.5523594654     -0.8217549635 
N           -0.46526352      3.8942060582     -1.1971912736 
C           -0.31497143      4.5118764367     -2.3845206260 
C           -1.35549638      4.8160568507     -3.2374072346 
C           -2.68116724      4.4710339326     -2.8725771750 
C           -2.82940225      3.8219834242     -1.6208103396 
H            0.70053990      4.7742474982     -2.6532674274 
H           -1.13420261      5.3153862530     -4.1711160425 
H          -3.813016400      3.5337416247     -1.2818974594 
C          -1.837280311      1.6625152976      2.9688103389 
C          -3.082320955      1.8210029459      2.3097462819 
C          -3.035591752      2.4538035081      1.0414752349 
C          -1.830598595      2.8784053122      0.5004928334 
N          -0.648340698      2.7064667059      1.1521103488 
C          -0.683903127      2.1109596593      2.3595473737 
H          -1.764529813      1.1967391784      3.9424021313 
H          -3.949188039      2.6084980131      0.4870281787 
H           0.271414185      1.9950028573      2.8556434487 
Rh          1.094814334      3.3701744950      0.1415057363 
C           2.808052595      3.3777821148      1.5746734166 
C           3.243144251      4.7157125411      0.9846191443 
C           2.969373988      4.4132611966     -0.4855815352 
C           3.054411652      3.0157197517     -0.7072906781 
C           2.954026018      2.3584643891      0.6004845278 
C           2.721285772      3.1782417224      3.0594591588 
H           2.400612462      2.1694477399      3.3327843765 
H           3.704568091      3.3342188086      3.5222328925 
H           2.034880110      3.8982767584      3.5180012346 
C           4.710178677      5.0974425261      1.2928084099 
H           4.981457394      6.0341167619      0.7959258822 
H           4.856513674      5.2428758575      2.3676527407 
H           5.397525184      4.3151954649      0.9538193516 
C           3.081914909      5.4845611909     -1.5306808087 
H           2.866734468      5.1175900486     -2.5377797973 
H           2.410930417      6.3230744832     -1.3147314794 
H           4.102464388      5.8895355880     -1.5520059681 
C           3.280973302      2.3090327458     -2.0111672079 
H           2.767549635      1.3449842610     -2.0453751826 
H           2.935398264      2.9046583830     -2.8596580728 
H           4.352391905      2.1216301828     -2.1581187441 
C           3.067556217      0.8804167033      0.8327833437 
H           2.610805750      0.3054480396      0.0234605933 
H           4.123819172      0.5874717812      0.8946310482 
H           2.591536354      0.5799407100      1.7694012488 
X             3.0082106      3.4123701010      0.3050990533 
C          -4.250444514      0.7551382222      4.1736142515 
H          -5.270928501      0.4787789915      4.4364515402 
H          -3.641460534     -0.1567272267      4.1764638213 
H          -3.871355652      1.4313907647      4.9494265389 
C          -3.546559939      5.4276258748     -4.9484671680 
H          -4.510427867      5.5560235153     -5.4396952872 
H          -3.101901129      6.4203949343     -4.8086266021 
H          -2.900556679      4.8460860537     -5.6169912528 
N          -4.251071782      1.3935074718      2.8593702317 
N          -3.747152451      4.7458055835     -3.6719440879 
C          -5.096345402      4.3779045334     -3.2549961488 
H          -5.803022121      4.6759387503     -4.0287405559 
H          -5.191880004      3.2944422166     -3.1109430659 
H          -5.383292448      4.8821648244     -2.3236286206 
C          -5.512029594      1.5787062997      2.1487669314 
H          -6.324109631      1.1722276167      2.7505702108 
H          -5.723119083      2.6406195797      1.9707848473 
H          -5.512009823      1.0546781224      1.1847662643 
H           2.597141022      5.5287296581      1.3426991772
64
Complex 3, NMe2
C           -1.67313357      3.6005280029     -0.7949659893 
N           -0.45442183      4.1342896233     -1.0693536710 
C           -0.30012744      4.7987146733     -2.2293087032 
C           -1.30251395      4.9456539314     -3.1658565022 
C           -2.58288074      4.3859362034     -2.9182168551 
C           -2.73411720      3.7074021056     -1.6833861167 
H            0.67665504      5.2356916366     -2.3972152860 
H           -1.08714642      5.4970211521     -4.0710127210 
H          -3.685970415      3.2707584603     -1.4207422646 
C          -1.777606220      1.7757294792      3.0218149840 
C          -2.976298494      1.7123860488      2.2648483887 
C          -2.935271411      2.3230562181      0.9867190695 
C          -1.774238231      2.9252067647      0.5221684148 
N          -0.636452084      2.9506550144      1.2639054585 
C          -0.665631554      2.3948288820      2.4892057198 
H          -1.708771239      1.3561272916      4.0162723008 
H          -3.815703662      2.3267128476      0.3618835271 
H           0.251538353      2.4640589010      3.0612994376 
Rh          1.054065118      3.8300156801      0.3696462076 
C           2.853181779      3.1408190127      1.4589931116 
C           3.166619333      4.3744198881      0.7980263267 
C           3.015729313      4.1527299314     -0.6098477577 
C           2.770810680      2.7230777226     -0.8233871748 
C           2.673156248      2.1080197003      0.4342917841 
C           2.981056191      2.8773868699      2.9302383285 
H           2.406595897      1.9976958129      3.2331606178 
H           4.026989394      2.6819952174      3.1964555356 
H           2.640850713      3.7306459519      3.5225680135 
C           3.622319711      5.6439641263      1.4540544851 
H           3.331393636      6.5221219278      0.8737429747 
H           3.203882987      5.7501608894      2.4570689335 
H           4.715951690      5.6453601473      1.5425598516 
C           3.340729418      5.1385014176     -1.6929017147 
H           2.869071712      4.8625054041     -2.6397408537 
H           3.017823960      6.1486953015     -1.4283181705 
H           4.422590796      5.1709247666     -1.8721253829 
C           2.621300774      2.0919636787     -2.1747647136 
H           2.254019784      1.0659647302     -2.1060939335 
H           1.918806742      2.6564045283     -2.7973733715 
H           3.581797331      2.0711888624     -2.7035208601 
C           2.397725306      0.6664028629      0.7381649080 
H           2.095685390      0.1133254361     -0.1535689940 
H           3.289600277      0.1793438899      1.1505014938 
H           1.598809310      0.5638985086      1.4806664423 
X             3.0082106      3.4123701010      0.3050990533 
C          -4.102164289      0.5125441905      4.0722223275 
H          -5.080003731      0.0737538543      4.2677863759 
H          -3.352072699     -0.2830957587      4.1560682611 
H          -3.905564730      1.2626283787      4.8481138184 
C          -3.413563344      5.2327207321     -5.0556895300 
H          -4.337771070      5.2099142704     -5.6321687193 
H          -3.155686468      6.2825366423     -4.8695271927 
H          -2.623141685      4.7808505592     -5.6670029608 
N          -4.099753850      1.1076738594      2.7382063973 
N          -3.606776065      4.4986555563     -3.8076178347 
C          -4.911364973      3.9208448705     -3.5028760526 
H          -5.587736397      4.0989489535     -4.3381216532 
H          -4.842981717      2.8363010547     -3.3514624262 
H          -5.354922403      4.3729604678     -2.6064142380 
C          -5.314835028      1.0796016381      1.9310095670 
H          -6.094244428      0.5448400830      2.4726762379 
H          -5.683687465      2.0915732223      1.7199079932 
H          -5.150882209      0.5603316974      0.9784013585 
H           0.561140245      5.1645167231      1.0031340193 
51
Complex 1, dmpe
Rh         0.99550        3.43600        0.17480
C          2.88150        3.35090        1.52380
C          2.93210        4.62650        0.87360
C          3.00760        4.37020       -0.52960
C          3.16210        2.93450       -0.73430
C          3.09180        2.30960        0.52760
C          2.91780        3.12780        3.01150
H          2.46070        2.17300        3.29090
H          3.95090        3.10880        3.38750
H          2.39120        3.91980        3.55190
C          2.96880        5.97120        1.54400
H          2.51820        6.74870        0.91980
H          2.42750        5.96450        2.49500
H          4.00010        6.28910        1.76210
C          3.18970        5.41200       -1.60000
H          2.79740        5.07800       -2.56590
H          2.68480        6.34770       -1.34150
H          4.25270        5.64780       -1.75240
C          3.45960        2.27400       -2.05100
H          3.15730        1.22260       -2.05160
H          2.94030        2.76370       -2.88050
H          4.53410        2.30440       -2.28470
C          3.29350        0.85000        0.82310
H          3.03640        0.22550       -0.03750
H          4.33900        0.62950        1.08520
H          2.67830        0.51510        1.66430
Xx         2.97380        3.56620        0.35940
P         -0.72680        2.72950        1.40460
P         -0.53970        3.96330       -1.35480
C         -0.91640        5.75470       -1.65130
H         -1.69750        5.90040       -2.40690
H         -1.23070        6.21680       -0.71160
H         -0.00470        6.26140       -1.98140
C         -0.36990        3.38450       -3.10510
H         -0.25010        2.29780       -3.11710
H         -1.23570        3.66140       -3.71800
H          0.52670        3.82760       -3.54930
C         -2.21080        3.27210       -0.88630
C         -2.34530        3.27010        0.64240
C         -0.93270        3.29640        3.15430
H         -0.08730        2.94480        3.75290
H         -0.93350        4.38940        3.18100
H         -1.86020        2.92170        3.60250
C         -0.98980        0.90620        1.63260
H         -1.08520        0.43050        0.65270
H         -0.11330        0.47470        2.12530
H         -1.87980        0.68260        2.23270
H         -2.53900        4.28620        1.00650
H         -3.17630        2.63900        0.98120
H         -2.24520        2.24570       -1.27100
H         -3.02320        3.82830       -1.37020
52
Complex 2, dmpe
Rh         0.99610        3.65780        0.28330
C          2.88400        3.35920        1.53050
C          3.02160        4.60170        0.82170
C          3.01150        4.31030       -0.58260
C          2.96760        2.86150       -0.74100
C          2.89420        2.28180        0.55090
C          2.99730        3.18350        3.01810
H          2.48690        2.28070        3.36420
H          4.05000        3.08980        3.31370
H          2.58080        4.03610        3.55950
C          3.23880        5.95100        1.44500
H          2.85780        6.75790        0.81550
H          2.75610        6.03050        2.42140
H          4.31250        6.12560        1.59220
C          3.28000        5.29770       -1.68210
H          2.83620        4.98670       -2.63150
H          2.89630        6.29100       -1.43730
H          4.35980        5.39700       -1.85010
C          3.15400        2.12130       -2.03370
H          2.68970        1.13230       -2.00940
H          2.74390        2.66840       -2.88540
H          4.22350        1.97350       -2.23310
C          2.98240        0.81810        0.87190
H          2.53990        0.19780        0.08880
H          4.03340        0.51690        0.97180
H          2.49270        0.57420        1.81800
Xx         3.01720        3.51690        0.33200
P         -0.71370        2.59550        1.40340
P         -0.53660        3.96930       -1.41920
C         -1.01690        5.71140       -1.73470
H         -1.77000        5.77970       -2.52620
H         -1.41120        6.15540       -0.81740
H         -0.13410        6.28400       -2.03210
C         -0.19530        3.32610       -3.10310
H          0.07340        2.26810       -3.05710
H         -1.07400        3.44580       -3.74530
H          0.63610        3.87720       -3.55050
C         -2.12180        3.12360       -0.93920
C         -2.29480        3.11790        0.58820
C         -0.95690        2.99620        3.17380
H         -0.09030        2.66250        3.75090
H         -1.04970        4.07860        3.29250
H         -1.85290        2.50800        3.57030
C         -0.77050        0.75980        1.36780
H         -0.75780        0.40310        0.33470
H          0.10470        0.34960        1.87740
H         -1.67200        0.38820        1.86550
H         -2.52360        4.12480        0.95520
H         -3.11910        2.46450        0.89430
H         -2.06100        2.09690       -1.31900
H         -2.97420        3.59870       -1.43710
H          0.25680        4.90990        0.87770
52
Complex 3, dmpe
Rh         1.01180        3.43140        0.16960
C          2.88070        3.44980        1.59210
C          3.18870        4.77890        0.91360
C          3.00870        4.40220       -0.55150
C          3.06500        3.00680       -0.68720
C          2.98570        2.41080        0.65680
C          2.85860        3.32010        3.08570
H          2.47620        2.35060        3.41450
H          3.87220        3.42530        3.49510
H          2.24860        4.10590        3.54270
C          4.61000        5.31060        1.23530
H          4.80440        6.24080        0.69380
H          4.70890        5.52180        2.30390
H          5.37280        4.57790        0.95330
C          3.14870        5.41880       -1.64450
H          2.84080        5.02730       -2.61670
H          2.56010        6.31670       -1.42930
H          4.19460        5.73960       -1.74020
C          3.29290        2.22300       -1.94650
H          2.73510        1.28330       -1.94900
H          3.00910        2.79200       -2.83450
H          4.35740        1.97360       -2.04530
C          3.11740        0.94240        0.93800
H          2.58230        0.33550        0.20350
H          4.17410        0.64710        0.90060
H          2.74530        0.68560        1.93240
Xx         3.01720        3.51690        0.33200
P         -0.77720        2.65090        1.39620
P         -0.57280        3.96670       -1.40510
C         -1.04390        5.74480       -1.47310
H         -1.85240        5.91270       -2.19200
H         -1.36610        6.08650       -0.48610
H         -0.17770        6.34220       -1.77020
C         -0.29270        3.55050       -3.17140
H         -0.07080        2.48520       -3.27280
H         -1.17240        3.79360       -3.77610
H          0.55990        4.11910       -3.55300
C         -2.16250        3.10000       -0.98280
C         -2.36580        3.11070        0.54080
C         -1.02900        3.22630        3.12260
H         -0.18880        2.90710        3.74480
H         -1.07830        4.31820        3.14720
H         -1.95300        2.81720        3.54340
C         -0.87400        0.82060        1.55130
H         -0.87670        0.36240        0.55900
H          0.00090        0.45050        2.09230
H         -1.77830        0.51850        2.08970
H         -2.63260        4.11760        0.88310
H         -3.17940        2.44290        0.84480
H         -2.07360        2.07140       -1.35140
H         -3.00830        3.55980       -1.50620
H          2.46950        5.55580        1.21580