61
C33H24IrN3 optimized with ADF in AMS.
Ir        0.06558274636839      -0.01193279641003      -0.08786449904044
N        -0.02041696679628      -0.03594554742512       2.12791221015517
C         1.20447651637889      -0.07692978740272       2.72455449055534
C         1.29402986998196      -0.11357296561579       4.13023801939232
H         2.26617208986949      -0.14523021727186       4.60675992351708
C         0.14080577213690      -0.11380736516360       4.90302158918644
H         0.20923796888688      -0.14247852559207       5.98664158385493
C        -1.10682000927004      -0.08164554665349       4.26918575489300
H        -2.03411196591760      -0.08626735147217       4.83152596108963
C        -1.13441940353805      -0.04671241423642       2.88072061063391
H        -2.07551127542319      -0.02475156366021       2.34143836880351
C         2.34815299821820      -0.08822400511306       1.80193453329038
C         2.04967062409768      -0.07928645134791       0.40750084448245
C         3.14389361810041      -0.09203570883372      -0.48120167135131
H         2.95887951786758      -0.09287691006220      -1.55040990611898
C         4.46111418752297      -0.11565852048554      -0.02161961230337
C         4.73788630646449      -0.12390934324764       1.35324106249986
H         5.76360942196520      -0.14027379661575       1.70956762294770
C         3.68228469698603      -0.10962209677591       2.25776332078068
H         3.90183160856910      -0.11316270127868       3.32135497770080
H         5.27922525141538      -0.12620038822947      -0.73777308957171
C         0.33285496392362       0.13286589166481      -2.06796851605114
C         0.46416908898845       1.53056540094202      -2.55837022220411
C         0.65771719154441       1.74804308039547      -3.96313535535596
H         0.76760526292758       2.75574551611327      -4.35067506909304
C         0.70725535347175       0.68174572706525      -4.83338362191308
H         0.85496987761935       0.86817073696956      -5.89461710256739
C         0.56985858349867      -0.66290858348980      -4.37526595761815
H         0.61568050359077      -1.48345916629380      -5.08452517245938
C         0.38325252769835      -0.90735992908408      -3.01591129449223
H         0.28677700645347      -1.93221805187636      -2.67253912497365
C         0.37191665691102       2.56535692565166      -1.60146246739781
N         0.18733006679177       2.13764621152494      -0.26165712069121
C         0.15537374767364       3.05526316483966       0.71337196091675
H         0.04364396958514       2.67196488291333       1.72405896600494
C         0.24981042851877       4.42497935347710       0.49300535217769
C         0.39697492415888       4.88952673177623      -0.85364516557362
H         0.46459862552409       5.95227810429216      -1.06482410336838
C         0.45922221140068       3.97090329458330      -1.86981798523285
H         0.57707592969950       4.30409501228751      -2.89506146710287
H         0.21489992111146       5.11018559580682       1.33218457555438
N        -2.11997186813048      -0.07339953104702      -0.35016718090047
C        -2.63641260991144      -1.33632688331559      -0.38422042352099
C        -4.02402506630051      -1.51009928995437      -0.55764472538194
H        -4.44190295871623      -2.50907959976905      -0.58512714570765
C        -4.85377444684923      -0.40591903548563      -0.69855756955425
H        -5.92278509941952      -0.54139560553643      -0.83536439232336
C        -4.29866995278419       0.87938002426718      -0.66674329861299
H        -4.90871730872041       1.76860354574900      -0.78160545292383
C        -2.92565450686645       0.99429344230299      -0.49137640283428
H        -2.43575181187081       1.96218324782102      -0.46477694167248
C        -1.65765390707924      -2.42370200633763      -0.22461862365129
C        -0.29154087413714      -2.04202870091288      -0.07207468291662
C         0.64412055948289      -3.08150564723010       0.09471062422799
H         1.69541761657497      -2.83631676591907       0.21222845264798
C         0.25985781780767      -4.42410946455791       0.10230810933837
C        -1.08711915664007      -4.78101322047698      -0.05486395214547
H        -1.38520097237130      -5.82532176751854      -0.05100194332108
C        -2.04031980715868      -3.78124536426987      -0.21648953940717
H        -3.08184483912735      -4.06435715903152      -0.33790082266986
H         1.01227377724175      -5.19907511544330       0.22880270737311