28
CuI (2THF)
Cu       4.152171679      2.053571313     -0.676315585
I        5.885193287      0.537858971      0.139457261
C        1.626547905      0.407088346      0.373697484
O        2.151287192      1.729009654      0.642390507
C        0.660394042      0.135326340      1.535752614
C        2.435806753      1.730275878      2.065205535
C        1.302497468      0.907540972      2.722966149
H        2.459953379     -0.322361874      0.354079350
H       -0.339437814      0.538501408      1.306894933
H        2.474752702      2.783637135      2.382999255
H        3.426548415      1.267449905      2.231608811
H        0.562520274      1.557080832      3.216545401
H        1.709203302      0.227334164      3.487766640
H        0.551912899     -0.942274325      1.736143208
H        1.152771722      0.441102847     -0.619302297
C        2.292227025      4.389923262     -1.138273509
O        3.167181751      3.402756787     -1.751427697
C        1.646371528      5.097256709     -2.336273143
C        3.814836636      4.084898672     -2.861786255
C        2.718603144      4.990099128     -3.461499206
H        2.904118549      5.084893933     -0.530518618
H        0.720779342      4.579539977     -2.632511416
H        4.190765384      3.302474079     -3.535503638
H        4.668731805      4.670336897     -2.473445307
H        2.287435170      4.544494739     -4.370750947
H        3.132019503      5.972893345     -3.736360685
H        1.387877731      6.140692748     -2.098008972
H        1.609252970      3.830928170     -0.485291323
32
CuI (2THF) + NH3 TS
Cu       4.307013784      2.115142722     -0.741521776
I        5.930928647      0.685715685      0.438449317
C        1.422248190      0.675466005     -0.034919838
O        2.116006294      1.836429248      0.494621631
C        0.964634790     -0.144931741      1.176444437
C        2.315084921      1.665327434      1.925311965
C        2.054843898      0.185881710      2.209991824
H        2.129697425      0.102771104     -0.665199589
H       -0.022798662      0.200600963      1.530418358
H        1.598431878      2.317802234      2.463264488
H        3.344732476      1.980326538      2.159147571
H        1.740331117      0.002760941      3.249955175
H        2.969727692     -0.397541186      2.010314372
H        0.889178997     -1.220611296      0.949825474
H        0.591086154      1.027868315     -0.670304022
C        2.591473761      4.593298745     -1.108714029
O        3.319276202      3.507575116     -1.744292260
C        1.905669935      5.350649178     -2.269956211
C        3.792900644      4.019731846     -3.016559872
C        2.582160825      4.787763286     -3.553606821
H        3.311126581      5.238343067     -0.569943844
H        0.819481280      5.171913795     -2.284185430
H        4.107695370      3.138865748     -3.593201696
H        4.660119018      4.687023831     -2.840302304
H        1.902068542      4.097670008     -4.078258049
H        2.874878982      5.579255356     -4.261270601
H        2.061270974      6.436467515     -2.169247416
H        1.912625359      4.118933469     -0.388061338
N        4.827027823      0.763141493     -3.184478910
H        5.717268150      0.723055766     -2.671514076
H        4.310104455     -0.059769740     -2.852769752
H        5.050800235      0.575388504     -4.171438286
32
CuI:NH3 (2THF) + NH3 
Cu       4.498166367      0.837833176     -0.727493485
I        6.314382034      0.934655942      0.886910850
C        1.271550674     -0.099174700      1.105701944
O        0.883685400      0.814550445      0.041262329
C        1.339295351      0.734248417      2.390446682
C        0.916848182      2.176185694      0.547904853
C        1.723494031      2.120712199      1.846988230
H        2.261750802     -0.530647289      0.858404015
H        0.351968647      0.770793042      2.883410163
H       -0.123407676      2.513864843      0.727370614
H        1.368375343      2.818619014     -0.228253738
H        1.477371509      2.944273154      2.536261489
H        2.806305667      2.155874844      1.630451809
H        2.070978722      0.334297411      3.109485408
H        0.528350132     -0.913830809      1.145388948
C        4.010589390      4.446178249     -1.806612646
O        2.811538534      3.783664971     -2.260663294
C        3.522492456      5.825369022     -1.347114327
C        2.088627524      4.770650582     -3.021728983
C        2.367720118      6.135636090     -2.338774785
H        4.733925825      4.533074924     -2.644327941
H        3.143274562      5.762996830     -0.314240944
H        1.028801965      4.472037780     -3.016732339
H        2.450112111      4.771881718     -4.070051391
H        1.479692913      6.518911633     -1.812652900
H        2.660821258      6.891363696     -3.084816906
H        4.322155794      6.582052852     -1.368519203
H        4.456538570      3.821099335     -1.016501160
N        2.989675947      0.889799834     -1.912243936
H        2.125173032      0.738877772     -1.344725046
H        3.009323233      0.200512320     -2.672896826
H        2.909948876      1.838285998     -2.324481589
36
CuI:NH3 (2THF)  + NH3  TS 
Cu       4.582601096      1.065159472     -0.896043558
I        6.395139561      1.099708465      0.756064801
C        1.363036390     -0.227216041      0.723587900
O        0.902741716      0.777768037     -0.221119505
C        1.477450664      0.468845552      2.085770155
C        0.894400318      2.074124334      0.432482628
C        1.773175750      1.921312637      1.675335451
H        2.348787298     -0.602238032      0.383356994
H        0.522459675      0.407707994      2.636619683
H       -0.149655304      2.333044396      0.701234683
H        1.271823611      2.819486142     -0.288866752
H        1.533465314      2.655240569      2.461661709
H        2.839937197      2.028716857      1.407357102
H        2.268465036      0.029296584      2.713195071
H        0.642851201     -1.063819181      0.715484598
C        3.880151559      4.680260400     -1.522153145
O        2.729059143      4.085768622     -2.154777496
C        3.303578581      5.861507769     -0.733320071
C        1.950865372      5.188711103     -2.653803439
C        2.140916793      6.350048143     -1.640833814
H        4.600780283      5.024634885     -2.294081400
H        2.918698909      5.508815076      0.237429824
H        0.911281046      4.837762753     -2.747603009
H        2.316182193      5.479231486     -3.660111870
H        1.226545410      6.537626680     -1.056586799
H        2.395938327      7.285551458     -2.163961498
H        4.053273815      6.643729060     -0.536371364
H        4.361213336      3.899761394     -0.909745970
N        3.079895205      1.166767564     -2.092376591
H        2.204063470      0.917391577     -1.586256635
H        3.240631225      0.494247186     -2.851353315
H        2.944891013      2.115995728     -2.477758731
N        5.507299701     -1.102642237     -2.407336848
H        6.274968480     -0.705718652     -2.962653376
H        5.894495264     -1.187439289     -1.457790229
H        5.379242458     -2.064605519     -2.748325711

36
CuI(NH3)2   (2THF)
Cu       3.975477497      0.234242422     -1.289520204
I        5.512235715      1.485473742      0.676650895
C        0.877898051     -0.235443174      1.493811087
O        0.844234881      1.118699723      0.989940378
C        2.008459038     -0.264317768      2.521718403
C        1.455906005      2.002468421      1.974897848
C        1.869053700      1.125398561      3.167532615
H        1.036824184     -0.908590939      0.633485086
H        1.911871538     -1.091819561      3.243162779
H        0.722650541      2.783460274      2.244129603
H        2.337718065      2.476974190      1.507720650
H        1.081972392      1.116508825      3.941838621
H        2.807209066      1.473989942      3.626227999
H        2.984379247     -0.341490363      2.012076376
H       -0.100285814     -0.482960775      1.956021058
C        3.186882576      4.840975938     -1.019310636
O        3.101469617      3.974174411     -2.184196138
C        4.646238896      5.309019569     -0.921424992
C        4.401922599      3.912915592     -2.820540031
C        5.133632627      5.179175663     -2.375105602
H        2.866540804      4.273968705     -0.127388566
H        4.732184765      6.332401280     -0.522531174
H        4.233379533      3.847295210     -3.908983599
H        4.940424486      3.005896830     -2.478427770
H        4.810418829      6.044466561     -2.980646978
H        6.228223474      5.085399541     -2.455612172
H        5.216717147      4.625729360     -0.270254387
H        2.484516652      5.681448900     -1.176661898
N        5.347489573     -1.171656642     -1.543643312
H        5.073837449     -2.102147714     -1.881352292
H        5.786435832     -1.270660198     -0.616951783
H        6.085995801     -0.822559445     -2.167475301
N        2.332183883      1.228951416     -1.531793279
H        1.780280418      1.217271113     -0.646625528
H        1.708437842      0.901042405     -2.278183365
H        2.562938574      2.224314254     -1.745352886
40
CuI(NH3)2 (2THF)  + NH3  TS 
Cu       3.684808140     -0.182338772     -1.402529902
I        5.466277082      1.312516700      0.420647872
C        0.991163324      0.043969173      2.045651139
O        0.954011860      1.282103611      1.299838200
C        2.246656838      0.123188302      2.912979989
C        1.727253152      2.287581378      2.020148528
C        2.259328767      1.613724421      3.295299289
H        1.002150462     -0.785181220      1.317160226
H        2.207780840     -0.549886881      3.784815836
H        1.067417604      3.148907193      2.229173532
H        2.556455949      2.612027737      1.366962090
H        1.586673008      1.802251077      4.150440092
H        3.266975362      1.973021185      3.555467377
H        3.141042089     -0.115787624      2.312387867
H        0.072479487     -0.043116281      2.662344876
C        2.587373832      4.911272018     -1.408299268
O        3.305572505      4.809406444     -2.658633729
C        3.633025784      5.254005636     -0.344991376
C        4.588274902      5.473822048     -2.521875635
C        4.590753848      6.153293907     -1.145402028
H        2.074014588      3.950244756     -1.227749657
H        3.198240890      5.754889421      0.535119646
H        4.705177831      6.184334560     -3.359453024
H        5.384689728      4.708624622     -2.598030915
H        4.189320230      7.179532783     -1.218143957
H        5.599519225      6.208953699     -0.707059640
H        4.153447031      4.339444282     -0.009030414
H        1.815244246      5.703812442     -1.492239951
N        5.144915518     -1.474700159     -1.669931276
H        4.930939875     -2.457528376     -1.464769012
H        5.860910979     -1.154403128     -0.997701875
H        5.561849120     -1.442759035     -2.608062592
N        1.935544685      0.665101403     -1.371992349
H        1.608100878      0.948590724     -0.422771309
H        1.171930214      0.147342714     -1.821559247
H        2.100524249      1.508326790     -1.937122480
N        4.273964794      1.941902862     -3.086307610
H        3.845833401      2.883462615     -3.035459142
H        4.728948984      1.883419447     -4.005121574
H        5.026802129      1.955977425     -2.382184353
40
CuI(NH3)3 (2THF)
Cu       3.135426101      0.077581021     -1.796654346
I        5.827976416      1.540349344      0.688029669
C        1.131276622     -0.384521708      1.925885104
O        0.820307862      0.852448557      1.233041749
C        2.420633454     -0.125208282      2.708731267
C        1.660438677      1.919451413      1.767224006
C        2.295472352      1.369916468      3.045948180
H        1.226233876     -1.187852913      1.173150804
H        2.513688577     -0.769562293      3.597568429
H        1.016797138      2.801127627      1.929561606
H        2.445833051      2.167345810      1.027839292
H        1.634630686      1.526968118      3.916528114
H        3.273750850      1.834994730      3.243564431
H        3.306759013     -0.275919967      2.067885124
H        0.285059946     -0.633648165      2.596561847
C        2.788218441      4.578653747     -1.321439229
O        3.365819736      4.403583878     -2.640621012
C        3.863107033      5.246262128     -0.458836093
C        4.605634468      5.154841587     -2.717680180
C        4.622498139      6.085181349     -1.501158572
H        2.489487661      3.585752948     -0.940066782
H        3.433853484      5.850062657      0.356742620
H        4.621419731      5.686160018     -3.684937162
H        5.458242460      4.447884318     -2.688636574
H        4.081312879      7.022360814     -1.721291273
H        5.645853449      6.341901537     -1.185236425
H        4.525730433      4.481196705     -0.016891728
H        1.881469198      5.209326882     -1.415374266
N        4.542707854     -1.219245041     -1.214111050
H        4.245522684     -2.065198774     -0.715325833
H        5.103715643     -0.644685806     -0.542486863
H        5.188665503     -1.524528659     -1.952630064
N        1.230844695      0.557943938     -1.604052124
H        1.010486776      0.680579595     -0.587156761
H        0.578110371     -0.145933710     -1.968298974
H        0.995344933      1.440817706     -2.074280953
N        4.349938444      1.594846584     -2.668780749
H        3.915356114      2.528142217     -2.795470039
H        4.853590315      1.377779304     -3.537167645
H        5.063358974      1.720006736     -1.924498278

35
Cu(NH3)2   (2THF)
Cu       4.399459119     -0.173172414     -1.634429515
C        3.328173651      1.932875587      2.392652602
O        2.891481048      0.703964311      1.750333026
C        2.104548300      2.458203709      3.140759514
C        1.714709633      0.195380069      2.451161153
C        1.467435408      1.146033952      3.630794846
H        3.706750796      2.606871694      1.605195898
H        2.368313908      3.145064911      3.959696157
H        1.915601893     -0.843170079      2.762288791
H        0.867373727      0.191601336      1.740111180
H        1.987477781      0.784548459      4.533699855
H        0.398109043      1.243907001      3.872734345
H        1.426512849      2.989280302      2.449287092
H        4.159055492      1.703138622      3.086689788
C        2.731207206      3.940428665     -3.233521950
O        3.052456084      3.508234896     -1.879646803
C        1.812841539      5.155044680     -3.081690387
C        2.636534285      4.532390837     -0.934487327
C        2.328423808      5.776028235     -1.771959412
H        2.263365436      3.094154080     -3.765476276
H        1.874393413      5.839823451     -3.941285197
H        3.453682975      4.680260423     -0.208156994
H        1.738683307      4.178622704     -0.389092994
H        3.249149985      6.355601364     -1.954640128
H        1.596670620      6.439980933     -1.286760706
H        0.761668657      4.837391343     -2.972149547
H        3.673560262      4.202252031     -3.749773368
N        5.973046045     -1.129868041     -2.154490475
H        6.718829273     -0.506776909     -2.495716980
H        5.790161947     -1.807559951     -2.908340382
H        6.375692885     -1.666563107     -1.372762655
N        2.862971059      0.771937463     -1.089386713
H        2.802654870      0.772718480     -0.038350923
H        1.993203437      0.352592171     -1.444576031
H        2.882888715      1.771899911     -1.411139858
39
Cu(NH3)3   (2THF)
Cu       3.415166914      0.003541805     -2.142637115
C        0.761651683     -0.030734347      1.982980074
O        1.886948678      0.750633371      1.505188735
C        0.750911672      0.158984563      3.499269749
C        2.242385560      1.742711801      2.507427856
C        1.196801366      1.626341325      3.624825763
H        0.916526800     -1.073417425      1.660811039
H       -0.236617506     -0.034999443      3.945479974
H        2.257704260      2.741033681      2.032071832
H        3.261654768      1.514263546      2.869849188
H        0.345800470      2.302415682      3.434222431
H        1.611354518      1.873038524      4.614320461
H        1.484401773     -0.513508229      3.975751901
H       -0.175672839      0.345956813      1.525436143
C        4.173048942      4.563244835     -0.621234938
O        3.694066004      3.851761682     -1.805845456
C        4.089142347      6.057568313     -0.952402064
C        3.197982545      4.823228890     -2.776366460
C        2.945783890      6.102474972     -1.981344497
H        5.196851550      4.219213995     -0.397987026
H        3.894711137      6.672593538     -0.060483028
H        2.297145525      4.396285718     -3.246248920
H        3.966748094      4.975263824     -3.557507307
H        1.964554788      6.058961754     -1.478390497
H        2.967478673      7.002781936     -2.614228691
H        5.030733231      6.407671194     -1.408100261
H        3.518102401      4.291406351      0.227813677
N        3.908301078     -1.833437675     -2.673933740
H        3.168960374     -2.519948987     -2.479680239
H        4.746366946     -2.167686467     -2.179774971
H        4.116087195     -1.911428508     -3.678376276
N        2.183163910      1.294744193     -1.335843841
H        2.056142117      1.119054699     -0.314430546
H        1.244235532      1.277918160     -1.752388387
H        2.552499763      2.257782366     -1.448008413
N        5.101330255      1.336322483     -2.699111947
H        4.784685618      2.295017642     -2.467267765
H        5.365824778      1.347910068     -3.691827546
H        5.974909064      1.183572829     -2.180200971
