43
[Ir(cod)Cl(Me2PCH2BMe2)] (1)
Ir      15.76404622774220       9.02279592658460       7.66125486208441
Cl      17.65064535604232       9.72646597477054       8.86392342974355
P       15.96680347150506       7.01978582029168       8.78416329108702
C       14.47457527221151       8.28643132254649       6.16855442409475
C       13.72678697215500       8.80219265351919       7.26037032863241
C       15.32735468097078      11.07644920485863       6.98799543353900
C       16.21305481713210      10.47320917732218       6.10327820494047
B       18.53362028160209       7.95365729305713       9.72088656109195
C       14.46743760630802       6.35158385549195       9.57277599905836
C       16.47279869169222       5.62582216107934       7.73042120125821
C       17.19286797688572       7.13254883879117      10.10082827556766
H       14.53622684528526       7.20446657055306       6.09760997652784
C       14.60189898219106       8.99471829581736       4.83335612231313
H       13.26726026790814       8.07596223832930       7.92453124799755
C       13.01170744911126      10.12678904902233       7.27366087378794
C       13.85790762654525      11.27012294706115       6.70844621597602
H       15.75719098916870      11.71147341855655       7.75580351742767
H       17.26749092653226      10.69693919237978       6.23346223033343
C       15.85064379029030       9.87657955753625       4.77307402216643
C       19.42753110506968       7.39914002602146       8.52053348726809
C       19.32338079144565       8.52682914436083      10.97830998469421
H       14.04492046853223       7.09774890269079      10.24473678788422
H       14.71905421831227       5.45731007423748      10.14470267334698
H       13.72208780226767       6.09208820259200       8.82064946985417
H       15.70892455580012       5.43922096222073       6.97607809201940
H       16.60260104337242       4.72916097030148       8.33873242470434
H       17.41063950069471       5.85830936174195       7.23250557300002
H       16.68980021488662       7.62635012237383      10.93845063823171
H       17.45141562075280       6.11949910739611      10.42919904262398
H       13.70199922746004       9.58074408949480       4.63968400935366
H       14.65137002568455       8.25185863935244       4.03605175786183
H       12.76539780055167      10.34955062634605       8.31434738797669
H       12.05581306481230      10.05414896524869       6.74056152958182
H       13.70030807094014      11.37177144547781       5.63423583534505
H       13.53364285237492      12.21219576409464       7.15232225373426
H       16.69901961013501       9.27162428467887       4.44830520451411
H       15.73168347588916      10.66781244694359       4.02319083848903
H       19.80539989480263       6.40116396343862       8.77251168373046
H       20.29942174766651       8.03282819974889       8.34256051417022
H       18.89632370517382       7.31479214346758       7.56953211363823
H       20.10578339984885       9.23470572889170      10.69362769432221
H       19.82438972636529       7.69758242095166      11.49157377014938
H       18.67780384588162       9.01433091035931      11.71317101587807

43
[Rh(cod)Cl(Me2PCH2BMe2)] (2)
Rh       3.49727409563158      11.19219466045886       5.65865489569617
Cl       1.47613881005884      12.16336991274599       4.94525601162037
P        3.25641837893126       9.80940592749303       3.85499509062211
C        4.85728580652753       9.99062479764613       6.72511894472662
C        5.54662481387078      10.78744675397348       5.79527016835788
C        4.08267459879962      12.92124632474453       6.92605148860307
C        3.23345245453157      12.11620583287975       7.64662839752246
B        0.74418441315939      11.12676230665660       3.23020596276544
C        1.53362247303795       9.71314686393254       3.34260992683353
C        4.21278379939656      10.36108125409772       2.40855002040839
C        3.81710977918759       8.08520183985891       4.02383798407400
C        4.84040502826437      10.24399390461886       8.21842205539022
H        4.69129464412450       8.95531617238132       6.44734571804585
H        5.89427647927411      10.29411043296366       4.89087144238924
C        6.30335528589994      12.04946567838865       6.10423738686712
C        5.57882294252328      12.96315171674647       7.09658661333519
H        3.63529811086930      13.74674029061893       6.38184415385862
H        2.18059358735380      12.37781597031881       7.64421291509845
C        3.63880353861308      11.08390039313606       8.65778580141965
C        1.13001705447849      12.09083046591967       2.01704710302454
C       -0.81660876513194      11.00164335711162       3.53128427170073
H        1.47967725470211       9.17414760013058       2.38938166622019
H        1.04604423523177       9.08693021554985       4.09738120742186
H        4.01481369669999      11.41163982729462       2.21245768473975
H        3.94140172552872       9.77481662028905       1.52909705246577
H        5.27723326193528      10.23758308335764       2.60820503653708
H        4.87820167603237       8.04792441107475       4.27336533540638
H        3.65446564690535       7.54610095708500       3.08926911279898
H        3.25279421756840       7.59591423167703       4.81723255621408
H        5.77537510602807      10.71783984285159       8.52017805211575
H        4.81041568521759       9.28601116840377       8.73969763418765
H        6.43630747312156      12.58624498573340       5.16212280550691
H        7.31234894650837      11.81599441628894       6.46692804631106
H        5.83777920122236      12.69956482051408       8.12189262685126
H        5.92104661536228      13.98902234932696       6.95251239248669
H        2.78204502613056      10.42494735627945       8.80952858108472
H        3.83466949407965      11.55676167587300       9.62778092803241
H        0.56887482376564      13.02743563802370       2.05884575364375
H        0.86386369655725      11.60554371997569       1.07057234866647
H        2.18714038288952      12.35466578945638       1.95421238465616
H       -1.03632747162204      10.44860930021782       4.44823428663950
H       -1.29884413634620      10.46227967200877       2.70724252733707
H       -1.30925388692023      11.97474746189633       3.59969562831699

57
[Ir(cod)Cl(Ph2PCH2BMe2)] (4)
Ir      10.14659991850293       1.74164693927512      15.69847787969795
Cl      11.93735990622600       2.73582747520796      16.83564834059907
P        9.00762473509973       3.68652079015961      16.13932707103855
C        7.22541336978401       3.47577364767648      16.43530388369234
C        6.29479273463059       3.65719151808909      15.41646124014851
H        6.61763142988194       4.02385626672920      14.45033862669682
C        4.95359375385522       3.38288923248163      15.63280766485994
H        4.24035921428900       3.53121616727140      14.83153318860495
C        4.52648035372355       2.92468130700035      16.86794453756571
H        3.47802615977267       2.71365122069601      17.03723122969905
C        5.44772594457635       2.73685248146839      17.88754003499178
H        5.12137588265005       2.37739535281872      18.85553896362923
C        6.78795765655237       3.00491912183079      17.67170504044716
H        7.49992144402552       2.83849170842595      18.47034212545898
C        9.06631836465622       4.88730296770627      14.78089275130061
C        9.73925406443031       4.57341642866398      13.60627590124994
H       10.21235394384168       3.60196381940033      13.51882418032465
C        9.82281113392570       5.50076406827810      12.57978898221226
H       10.35537687318664       5.25165478139289      11.67049478396647
C        9.23426106626697       6.74630027904173      12.72249839157176
H        9.30283166974950       7.47346804205732      11.92295331541952
C        8.55919282668057       7.06507176029652      13.89243928934355
H        8.10064259541215       8.03934957084913      14.00652300322502
C        8.47470822728154       6.14000570573155      14.91717042435081
H        7.94378390936067       6.39224272621382      15.82740446105304
C        9.70256349255095       4.51067295961026      17.58428651124892
H        9.21655572458421       5.48357029615872      17.70792607528728
H        9.42759076515222       3.89563326948162      18.44556246182679
C       11.97275561970069       4.73967020317574      19.00276333098057
H       11.62442867841586       3.94081437082799      19.66233199746698
H       11.71271671035869       5.69009020643945      19.48401939318710
H       13.06399504364263       4.69643888477417      18.96681363827767
C       11.92644788535225       5.69051048250626      16.47204938214082
H       13.01862969380553       5.68224243459865      16.49401699798387
H       11.61317671693510       6.71348942302032      16.71327926922203
H       11.61289070282655       5.50056627205395      15.44522674558510
C       11.05524901585679      -0.21769450426549      16.02411149405633
H       11.79480060121943      -0.06088026568879      16.80291873565440
C       11.38837008178769       0.20601114755184      14.74308853018914
H       12.35569614369247       0.68441481540342      14.62511771216888
C       10.75230362931503      -0.32354671863085      13.48062752053953
H       10.42328386392812      -1.35032427313633      13.64216087039656
H       11.50993429268886      -0.36858838411680      12.69716886535168
C        9.58535022950456       0.54874827895629      13.00870385622576
H        9.97302468841776       1.34648783340586      12.37009743020351
H        8.89855358161199      -0.03386500037638      12.38287417471406
C        8.84651600357738       1.20054854793438      14.14626534904182
H        8.22902557103856       2.03800652709863      13.82838100546163
C        8.45159112641541       0.54762908746898      15.34208178549894
H        7.58933053749807       0.96504738050567      15.85131091188413
C        8.66815819675648      -0.93064581309276      15.60121484584963
H        8.65484464937151      -1.47737116452513      14.65707651844985
H        7.82867463258853      -1.31603790248170      16.18135956954102
C        9.96694788113213      -1.19449098686025      16.36528594580837
H        9.77573912476105      -1.10445885905292      17.43613992805160
H       10.31333854086301      -2.22188127683832      16.20043747074276
B       11.31286639628856       4.69985434933119      17.55517436581556

57
[Rh(cod)Cl(Ph2PCH2BMe2)] (5)
Rh       4.50682588620624       1.68281962235743      15.62178050280710
Cl       6.30961809699043       2.74888948248229      16.69223307665087
P        3.35957000777026       3.60851392000325      16.07873100727522
C        5.48429977123652      -0.27150784918271      15.90332271684973
C        5.76147972317007       0.15021047681613      14.62408375913978
C        3.15744226038429       1.12056358143117      14.11528898368331
C        2.81740883645593       0.45977169610045      15.30527815177782
B        5.65467604974709       4.62365856103469      17.50503702192716
C        1.57174597257445       3.40985181958581      16.35136660641223
C        3.43570463255079       4.82049755403109      14.73114843923650
C        4.04354061453665       4.41184134609070      17.53909434728766
H        6.22376623699567      -0.05489402284336      16.66717906602401
C        4.40806721984802      -1.23783402711425      16.30352919703980
H        6.69043016341568       0.69175935506886      14.47620988766049
C        5.07904441677123      -0.36300093879726      13.38263407371213
C        3.90144293162536       0.51832684055979      12.95615203237965
H        2.54031730441420       1.97143503667164      13.83795845434825
H        1.99190572190755       0.88094475540555      15.86882653287073
C        3.08290899535895      -1.00627383201460      15.57383733713531
C        6.31260074491802       4.61959231925770      18.95677677912623
C        6.23282387624870       5.70229847951789      16.48457610388738
C        0.65823137792447       3.57431595679414      15.31355991288559
C        1.10934092113578       2.96956454644075      17.59024075933899
C        4.13209305042470       4.51694547280159      13.56782420455450
C        2.83730508193352       6.07042511221201      14.86392820773152
H        3.53780946453259       5.37046653681197      17.69290325025252
H        3.78774833785573       3.76574693420299      18.38373816071301
H        4.24766514874258      -1.11735733765417      17.37638876353973
H        4.75123409078271      -2.26974322214240      16.16105053083177
H        4.75073564081069      -1.38946007434428      13.54485863958843
H        5.80785684297607      -0.40325562064012      12.57174692572248
H        4.27759757834560       1.34169881363446      12.34402030500894
H        3.21623152641630      -0.04635726517529      12.31166346685328
H        3.05458963375732      -1.56305753185881      14.63622937931859
H        2.27061540527451      -1.40559546846166      16.18277967322817
H        6.02202368844912       5.53637991909098      19.48361765882538
H        7.40475129246059       4.61226048505189      18.91987568118237
H        5.99157704970485       3.77787764176826      19.57610727750889
H        5.91303275287893       5.57557096645296      15.44986806733782
H        7.32534867996718       5.71457875056219      16.49480770409508
H        5.90305570928091       6.69993610263318      16.79863972675497
H        0.99840432408937       3.92311669774171      14.34664084916058
C       -0.68790474137893       3.31240431651150      15.51264628551984
C       -0.23613603974841       2.71364156126335      17.78887468607443
H        1.80548354765863       2.82253916705057      18.40637527307777
H        4.61133923728164       3.54842281696873      13.48241598836110
C        4.23270378521308       5.45081112954011      12.54869304548565
C        2.93905766520048       7.00245261485916      13.84727319876987
H        2.28935635928037       6.31478248005447      15.76613000930145
H       -1.38666775801094       3.44879682745372      14.69661761908200
C       -1.13888197444429       2.88319137353274      16.74986471866552
H       -0.58117782899408       2.37955753374448      18.75950622556077
H        4.78399907568515       5.20964178566910      11.64847335448715
C        3.63752802088365       6.69347806078591      12.68834579904317
H        2.47605872725053       7.97490169517758      13.95897702954271
H       -2.19135570399663       2.68233071594302      16.90589771097850
H        3.71950056725010       7.42626632906092      11.89524583438602

42
(Me2PCH2BMe2)2 ligand dimer
B        6.84240585749786       3.75101664641338       2.61796432167243
C        6.05659563241269       4.44123681923836       3.89159723089013
H        4.97220541722963       4.36656168899293       3.74773597114974
H        6.28855147765312       5.51262426821262       3.91029204651143
C        8.02207062737801       4.23923693972526       6.05175515421873
H        8.14223488276806       3.98856824147647       7.10548082271518
H        8.76835072390554       3.69780813227038       5.47568000425903
H        8.17724297179738       5.30916645610081       5.91175340119383
C        5.28843373391020       4.65828319933937       6.68381479712149
H        5.44738119709909       4.28744522217985       7.69661712968920
H        5.50048561096326       5.72734287032891       6.65169587411298
H        4.24700006340733       4.49125527060667       6.41202919263283
C        8.45832922610241       3.93558915169550       2.64980367161845
H        8.99254262719753       3.35481989480677       3.40840273749393
H        8.90770585889926       3.67450492872387       1.68716574992494
H        8.70819356303468       4.98665808659302       2.83107770921113
C        6.20941258527828       4.30234069529900       1.23108949036727
H        5.12095887089632       4.20080380365248       1.16971341111151
H        6.63258348869434       3.82180304814593       0.34226178756190
H        6.42853946996127       5.37120200946007       1.13118740849542
P        6.35625223934864       3.75997162464477       5.52675987083893
B        6.02421800162014       1.82736131706753       5.62124519587349
C        6.81005088111992       1.13714495937213       4.34762584673386
H        7.89444048144334       1.21183039134979       4.49148651083651
H        6.57810174123270       0.06575598912056       4.32893169514033
C        4.84452220352037       1.33915455771246       2.18754856479933
H        4.72431186714250       1.58982492389946       1.13382873746792
H        4.09827186202011       1.88058837919073       2.76365936185778
H        4.68934912664827       0.26922605348449       2.32755723811434
C        7.57814747587725       0.92008561073312       1.55538531343136
H        7.41917301502046       1.29092137078194       0.54258641456306
H        7.36608904788658      -0.14897245956678       1.58751376414506
H        8.61959052805270       1.08710671756043       1.82713940693788
C        4.40829737486550       1.64277998244323       5.58933270966589
H        3.87411690284652       2.22354114894040       4.83070295229094
H        3.95887513034761       1.90386683590166       6.55194845061228
H        4.15844712789769       0.59170885663455       5.40805197792580
C        6.65717052700414       1.27603429982082       7.00813768832157
H        7.74562206026174       1.37757410407108       7.06954877162331
H        6.23397013994913       1.75656709559119       7.89695391473030
H        6.43804366357698       0.20717195057681       7.10802858194828
P        6.51036771623147       1.81840791740794       2.71246812019022

21
Me2PCH2BMe2 ligand monomer
P        5.93636390704732       1.68416980598133       2.69053655237820
C        6.89766058498580       1.65670086530450       4.27665903187029
C        5.24500773319718      -0.02039738558483       2.70698544514795
C        7.30548393934658       1.42499458346428       1.49218724746317
B        5.91110134169995       1.59983482063559       5.49250868645244
H        7.44370496488857       2.60618134617457       4.27808297615162
H        7.61591363955409       0.83109313332715       4.24948969455215
H        4.79898576959175      -0.23245914541033       1.73434670387963
H        4.45646841356959      -0.09628313751839       3.45693959274808
H        6.00775156203799      -0.77389101338328       2.91924700014490
H        6.88723176806925       1.27607035753711       0.49535287315186
H        7.92376600490745       0.56272695864976       1.75306057205245
H        7.93288542196412       2.31646238151946       1.46276361280726
C        5.00004407237596       2.82850684404512       5.82004754483068
C        5.81156151880003       0.29740256545865       6.35528299721963
H        5.33871125970278       3.77751737549951       5.40271600861356
H        4.80754298592920       2.94300786173607       6.88948902503374
H        4.02110955373495       2.62091290831410       5.36522603725895
H        6.01253014005848      -0.61821990090338       5.79500850810746
H        6.61068784962093       0.36755993077832       7.10715225271341
H        4.87683756891800       0.19163884437470       6.90903763742252

70
(Ph2PCH2BMe2)2 ligand dimer
P        0.98021589448971       6.96218711246044       7.76976858581963
C       -0.51923285835481       7.92677994702455       8.09881645654409
C       -0.69895910249365       9.15354533042118       7.46477382550129
H        0.04359393949166       9.51164109650106       6.76186348406059
C       -1.82419514399671       9.91535785000975       7.72128721530426
H       -1.95339320946776      10.86959125902887       7.22640650667280
C       -2.78571026185821       9.45625003912183       8.61031355110456
H       -3.66644130460317      10.05307044189617       8.81127560653003
C       -2.61865462878377       8.23282983971924       9.23669183742983
H       -3.36810894200438       7.86881116297675       9.92797215654574
C       -1.48938774656879       7.47057718872761       8.98166537670217
H       -1.36000454075972       6.51713897764826       9.47313812540424
C        0.93778059818000       6.79524339436584       5.96512539652733
C       -0.25391700230970       6.42041553052159       5.34804560482278
H       -1.15187999070811       6.29944153056077       5.94121709365158
C       -0.29943994930069       6.21196876568317       3.98117925505585
H       -1.23155753905369       5.92222664073649       3.51273320890791
C        0.84419810145968       6.37626566577740       3.21372418715963
H        0.80778206219257       6.21502892282233       2.14373113175291
C        2.03194705786568       6.75023124308419       3.81995215545777
H        2.92733128417540       6.88244366851606       3.22575708080646
C        2.08018780643802       6.95656004228104       5.18964787751871
H        3.01410469138323       7.24635071716765       5.65196102036193
C        2.37145309043338       8.01081871941369       8.21604028597994
H        3.25403255425703       7.55397462858600       7.76019502287755
H        2.23996494268848       8.98821419437321       7.74055705189680
C        1.35289556565882       8.89580167698536      10.61731430032587
H        1.63374265376569       9.18476712096507      11.63313512053578
H        1.04545456435627       9.80975951384734      10.09848740961421
H        0.45523128739286       8.27893676865861      10.69714184273600
C        3.93833083392235       9.14851873488997      10.07464505551584
H        3.71265638531314      10.17285458950122       9.75795507626182
H        4.83243455250700       8.84626655799997       9.52377826989920
H        4.21356026530618       9.21231375743410      11.13137847604336
B        2.61715608130057       8.24633073345856       9.82903425905606
P        2.79221664153384       6.45533259584878      10.66074727451667
C        4.29163978211851       5.49071588358288      10.33165218259039
C        4.47136201369809       4.26394464533035      10.96568493131432
H        3.72882715997366       3.90586408601877      11.66862222978235
C        5.59657887814283       3.50211446241179      10.70914006106215
H        5.72577796340972       2.54788105351898      11.20402051857414
C        6.55807088111131       3.96120183045270       9.82007819200719
H        7.43878374657506       3.36436453843208       9.61908648488216
C        6.39100898822406       5.18461721761415       9.19369234635720
H        7.14044188338403       5.54861668107102       8.50237870826910
C        5.26176420402472       5.94689071536462       9.44875522032973
H        5.13237180082674       6.90032052747114       8.95726919277688
C        2.83468830565276       6.62226566670689      12.46539076015150
C        4.02640109808084       6.99708058966083      13.08244916448240
H        4.92435344556083       7.11805021685178      12.48926071152663
C        4.07195284891108       7.20551969811164      14.44931568945777
H        5.00408227315935       7.49525093273008      14.91774489902190
C        2.92832888145845       7.04122745072118      15.21679273446961
H        2.96476761582362       7.20245767611709      16.28678599016431
C        1.74056469546188       6.66727581191722      14.61058614544896
H        0.84519129117336       6.53506693221196      15.20479830302568
C        1.69229484809881       6.46095623749361      13.24089003831281
H        0.75836612637258       6.17117668217468      12.77859385345820
C        1.40096590505448       5.40671344731216      10.21449067420209
H        0.51839070481055       5.86356633554318      10.67033523527962
H        1.53244834288828       4.42931858301526      10.68997678618413
C        2.41954782003688       4.52172210148448       7.81324339978938
H        2.13872122516341       4.23275194208106       6.79741834466908
H        2.72697852816584       3.60776675177211       8.33208083332307
H        3.31721428371549       5.13858681930928       7.73343207189017
C       -0.16590344613419       4.26901183164439       8.35587682289620
H        0.05976205029427       3.24467720957407       8.67257717327474
H       -1.06001266402147       4.57127368347300       8.90673002844895
H       -0.44112017729964       4.20521073623037       7.29914044780083
B        1.15527206223541       5.17119606358096       8.60149663987516

35
Ph2PCH2BMe2 ligand monomer
B        1.47457434458831       4.98831280001118       8.84876769576987
C        1.36285059181960       5.61030423422423      10.29111736151998
C        1.50435279364866       5.92505312965747       7.59612121026931
C        1.57159531500166       3.43806142102273       8.68036479011509
P        2.90378505843128       6.56800996911773      10.64609456911643
H        0.55125307602743       6.34691029049866      10.30740006807407
H        1.18956877148479       4.86489267655840      11.07086798869122
H        2.17518959501076       5.55795750904478       6.81552388805302
H        1.72794086347819       6.97181329690258       7.80543028778099
H        0.49829061595813       5.88729021032185       7.15526954845708
H        2.61469721931564       3.17529591349272       8.90811204210985
H        0.96585449815738       2.88255080560740       9.39959969959854
H        1.36537745061716       3.07742609254419       7.67160980609213
C        4.14155854157389       5.23598531169140      10.41011348668549
C        2.87919273341062       6.69849892773416      12.46666003751047
C        4.26470981443656       4.14510258550821      11.26797151069801
C        4.93842096388134       5.28907070464146       9.27066726838639
C        4.07532420173538       6.99101531877552      13.12386039574758
C        1.70948748675402       6.62860586344167      13.21604662705896
H        3.65796453644111       4.09780641171833      12.16451717614069
C        5.15736194307275       3.12671054442825      10.98472667630418
C        5.82857767393383       4.26499381807762       8.98142952321274
H        4.85481231993486       6.14100264390962       8.60537211590243
H        4.99647168824316       7.05604427524670      12.55556837832082
C        4.10153475352458       7.18768818438613      14.49200093453837
C        1.73428067927051       6.83647300396930      14.58780284228151
H        0.76684484342560       6.40789102671675      12.73155422114680
H        5.24459877536506       2.28321824270893      11.65875309150100
C        5.93815107648511       3.18259564780490       9.83791166649853
H        6.44084555431943       4.31741197704840       8.08955560023968
H        5.04110526482085       7.40455977002723      14.98545373778652
C        2.92853186638360       7.11259157837856      15.23061588640804
H        0.81327619522341       6.77706952073135      15.15501216857067
H        6.63529520769011       2.38369631079793       9.61740383780392
H        2.94797368653525       7.27074998325366      16.30162386160947

44
[{Ir(COD)Cl}2] starting material
Ir      10.69419763966327      12.58483672311094       9.86818414011320
Cl      11.29647077275023      10.42803977100076       9.03108889462222
Cl      13.03522329290375      12.79841487951411      10.31289244151262
C        8.75096637369141      11.95057480103214      10.25038044723238
C        8.79073664521926      12.61259347526291       8.99631767997249
C       10.39753226532660      14.64450675155608       9.91377120214807
C       10.15364932970949      14.10475871035281      11.20227735981638
Ir      12.51169951613508      10.59467858523960      11.08337880815712
H        8.72538236170078      10.86440497142773      10.21982546328229
C        8.21820550353276      12.54062872349066      11.52795726902315
H        8.79386389390188      11.97419124402701       8.11740165981230
C        8.23983154880902      14.00786970261087       8.77704936586156
C        9.32755498150332      15.07046075466630       8.94289646423957
H       11.35279914715377      15.14371751419512       9.77092141899202
H       10.95053921781293      14.21987371042859      11.93109166553592
C        8.76444654992668      13.94493326155922      11.78417437331295
C       14.12093190211474      10.56789236848234      12.40270358270491
C       12.96350167939180      11.02864678939128      13.08052888969404
C       11.31907634255795       9.13867709429627      11.96741150275614
C       12.51065579368294       8.53955418355562      11.48417433872084
H        8.53054733931663      11.88211195615072      12.34121093406518
H        7.12203986205428      12.53628868200632      11.52947844793968
H        7.41253033369387      14.18672934899053       9.46564443805005
H        7.81614442407912      14.07320488686765       7.77448873419718
H        9.81256102690742      15.23745636550959       7.97946518092099
H        8.89588984242633      16.03302097190359       9.24147846538694
H        8.10141802424596      14.70215263562853      11.36323489493598
H        8.79810840729776      14.13556573395353      12.85733395533835
H       14.83943068295464      11.32638791555892      12.10162462878785
C       14.70320303139621       9.18516946844955      12.53573902196529
H       12.88528031764283      12.10235733718772      13.22358643618893
C       12.19721526869161      10.18668035981255      14.07949153373748
C       11.03124215201557       9.46088270029965      13.40873875812351
H       10.42961858794051       8.99858200768203      11.35865495665968
H       12.42793724713074       7.99581193681001      10.54743586447247
C       13.64136099861339       8.09395143721432      12.39030634699659
H       15.44466199206691       9.06889628568617      11.74323925662068
H       15.24580240718237       9.08364653532372      13.48294541306064
H       12.87439906615865       9.47633004937207      14.55588526660033
H       11.82044392939002      10.82702089312844      14.87770198965396
H       10.15167910215867      10.10798489609169      13.42401434504931
H       10.75885761830203       8.55444660744041      13.96170622387587
H       13.23929052809304       7.80973787998888      13.36397448888380
H       14.09778296275373       7.19332902374295      11.97864335097910

44
[{Rh(COD)Cl}2] starting material
Rh      10.42973754347815      12.66708786306545      10.09100255349065
Cl      10.96541355193354      10.41220572127458       9.49851064510456
Cl      12.70821961068861      12.80336212205594      10.80710785088155
C        8.39435884938021      12.21562098200896      10.21308511061037
C        8.67049305343126      12.72591862638865       8.93804712822635
C       10.30835822222403      14.74284602264625       9.89198018303775
C        9.82769120779778      14.37952013278256      11.15650397325220
Rh      12.40798619797731      10.50730011511072      11.40407721235851
H        8.33322020364552      11.13477235961273      10.30021135109121
C        7.75500296949949      12.97406906989637      11.34282066864900
H        8.81171056828665      11.99929959546263       8.14423410153999
C        8.30480595406762      14.12337924629775       8.49026863538663
C        9.46182177702579      15.10102591545023       8.70174280413469
H       11.33191345733828      15.10289280013075       9.84318949813461
H       10.52402631901890      14.46954100817345      11.98415443148170
C        8.36184340875619      14.36497774413887      11.52634558782894
C       14.19482360269344      10.49025073067887      12.48626081544142
C       13.13609468414506      10.76042077777501      13.36262931173471
C       11.47324427172335       8.84892885769521      12.26320461116984
C       12.60853447365502       8.41844030085671      11.56461127500509
H        7.91362679962113      12.39380329066571      12.25379267188095
H        6.66899631198863      13.03390169268114      11.20213528136104
H        7.41261910634234      14.45611024693421       9.02239160372804
H        8.03605298199489      14.10264794368977       7.43354672970327
H       10.11051625949322      15.07908622301686       7.82430703836560
H        9.09500434506302      16.13116628601757       8.78566859060106
H        7.82635644708326      15.10416553345731      10.92929430766636
H        8.24977454268197      14.67755554210192      12.56517825628391
H       14.76930463251162      11.34303505496176      12.13628688761498
C       14.88523318977209       9.16346704648928      12.32923928708418
H       12.96280758744569      11.80361454568371      13.60688094833074
C       12.57592361191138       9.75244035482818      14.34037836327289
C       11.37089339258245       9.01725051191306      13.75366714846437
H       10.52065429902874       8.74551286479061      11.75202349009577
H       12.44475913493907       8.02671835102158      10.56571000015120
C       13.89970769838720       7.99812707159662      12.23031891831115
H       15.47331502963486       9.21038522349381      11.41107264833638
H       15.60178948923134       9.00341986665109      13.14392549035289
H       13.35766478420339       9.04850596729406      14.62859380396645
H       12.27958067589899      10.26574636691166      15.25589684136088
H       10.46821717013780       9.59783329672056      13.95325736784494
H       11.22578314272754       8.04647492739480      14.24289704301981
H       13.68487220565939       7.58593127053316      13.21716070687603
H       14.35195714489385       7.18824045964969      11.65683872676731
