152
Truncated [(MeIPrCH)In]4 (Phenyl rings replacing Dipp)  
In         0.42697        1.47251        1.09504
In        -0.43764       -1.50560        1.06835
In        -1.48733        0.43314       -1.08422
In         1.49356       -0.42983       -1.07785
N          0.38620        4.40624        3.47602
N          2.57182        4.71945        3.58384
N         -0.42744       -4.46001        3.42075
N         -2.61484       -4.76469        3.51307
N         -4.41296        0.42899       -3.47329
N         -4.72347        2.61610       -3.55353
N          4.45264       -0.37520       -3.42706
N          4.76748       -2.56005       -3.54188
C          1.79151        2.80422        2.17240
H          2.84657        2.61975        1.93630
C          1.59747        3.86700        3.01073
C          0.61364        5.56036        4.25633
C          1.95395        5.75618        4.32562
C         -0.51273        6.31453        4.87727
H         -0.13133        7.15698        5.47020
H         -1.20333        6.72063        4.11825
H         -1.11613        5.67308        5.54263
C          2.73822        6.76513        5.09542
H          3.45931        6.27987        5.77592
H          3.32124        7.44172        4.44767
H          2.06430        7.38427        5.70372
C         -0.90208        3.91195        3.11882
C         -1.50965        2.91323        3.89191
C         -2.78981        2.45782        3.56412
H         -3.25851        1.67880        4.16915
C         -3.46412        2.99183        2.46174
H         -4.46121        2.62999        2.20236
C         -2.85604        3.98053        1.68251
H         -3.37468        4.38758        0.81220
C         -1.57527        4.43798        2.00689
C          3.96916        4.56269        3.40213
C          4.61500        3.40245        3.85907
C          5.99266        3.25497        3.69221
H          6.48559        2.34972        4.05453
C          6.74369        4.26334        3.07653
H          7.82284        4.14768        2.95372
C          6.10320        5.41670        2.61620
H          6.67892        6.20504        2.12546
C          4.72057        5.56250        2.76551
C         -1.81697       -2.83863        2.12553
H         -2.86957       -2.64422        1.88700
C         -1.63350       -3.91106        2.95377
C         -0.66411       -5.61918        4.19058
C         -2.00561       -5.81006        4.24998
C          0.45552       -6.38347        4.81122
H          1.14801       -6.78712        4.05260
H          1.05849       -5.74976        5.48430
H          0.06715       -7.22851        5.39586
C         -2.79824       -6.82395        5.00447
H         -3.52348       -6.34332        5.68381
H         -3.37766       -7.49332        4.34607
H         -2.13042       -7.45026        5.61218
C          0.86418       -3.96112        3.08354
C          1.45742       -2.96246        3.86800
C          2.74094       -2.50272        3.56034
H          3.19812       -1.72352        4.17386
C          3.43305       -3.03247        2.46699
H          4.43270       -2.66708        2.22272
C          2.83922       -4.02060        1.67637
H          3.37128       -4.42275        0.81188
C          1.55485       -4.48200        1.98001
C         -4.01066       -4.59809        3.32862
C         -4.65050       -3.43731        3.79266
C         -6.02676       -3.27996        3.62352
H         -6.51494       -2.37439        3.99148
C         -6.78257       -4.27906        2.99865
H         -7.86068       -4.15576        2.87406
C         -6.14811       -5.43292        2.53141
H         -6.72752       -6.21407        2.03356
C         -4.76677       -5.58850        2.68284
C         -2.81186        1.81508       -2.14860
H         -2.62604        2.86662       -1.89809
C         -3.87361        1.63350       -2.99100
C         -5.56371        0.66783       -4.25528
C         -5.75782        2.00915       -4.30755
C         -6.31737       -0.44930       -4.89325
H         -6.72972       -1.14765       -4.14477
H         -7.15536       -0.05874       -5.48653
H         -5.67361       -1.04652       -5.56192
C         -6.76466        2.80463       -5.06845
H         -6.27786        3.53536       -5.73745
H         -7.38263        2.13971       -5.68772
H         -7.44250        3.37838       -4.41375
C         -3.91737       -0.86378       -3.13527
C         -4.45312       -1.56062       -2.04284
C         -3.99266       -2.84485       -1.73731
H         -4.40659       -3.38123       -0.88118
C         -2.99131       -3.43318       -2.51547
H         -2.62618       -4.43233       -2.26900
C         -2.44799       -2.73553       -3.59866
H         -1.65872       -3.18829       -4.20252
C         -2.90610       -1.45170       -3.90755
C         -4.56268        4.01119       -3.35775
C         -5.56030        4.75926       -2.71383
C         -5.41038        6.13999       -2.55135
H         -6.19693        6.71335       -2.05502
C         -4.25523        6.78150       -3.00578
H         -4.13642        7.85908       -2.87256
C         -3.24919        6.03357       -3.62900
H         -2.34275        6.52743       -3.98704
C         -3.40069        4.65798       -3.80881
C          2.83102       -1.78796       -2.15563
H          2.64150       -2.84474       -1.93206
C          3.90648       -1.58883       -2.97640
C          5.61955       -0.59841       -4.18945
C          5.81651       -1.93836       -4.26257
C          6.38166        0.53096       -4.79500
H          6.77782        1.21836       -4.02788
H          7.23172        0.15242       -5.37884
H          5.74838        1.13701       -5.46575
C          6.83808       -2.71916       -5.01905
H          6.36408       -3.43748       -5.71033
H          7.46718       -2.04277       -5.61425
H          7.50387       -3.30485       -4.36256
C          3.94740        0.91091       -3.07821
C          2.94204        1.50332       -3.85468
C          2.47454        2.78116       -3.53573
H          1.69014        3.23745       -4.14325
C          3.00381        3.46914       -2.43948
H          2.63216        4.46440       -2.18673
C          3.99934        2.87646       -1.65732
H          4.40130        3.40460       -0.79035
C          4.46807        1.59724       -1.97190
C          4.61170       -3.95813       -3.36431
C          3.46389       -4.60736       -3.84689
C          3.31747       -5.98573       -3.68467
H          2.42213       -6.48146       -4.06719
C          4.31468       -6.73377       -3.04763
H          4.20008       -7.81344       -2.92833
C          5.45554       -6.08982       -2.56154
H          6.23491       -6.66343       -2.05428
C          5.60004       -4.70662       -2.70674
H          4.21264        6.44754        2.37849
H          4.02397        2.62376        4.34310
H         -0.97058        2.50451        4.74840
H         -1.08503        5.20463        1.40396
H         -6.44697        4.25012       -2.33216
H         -2.62394        4.06928       -4.29883
H          2.69406       -4.01845       -4.34746
H          6.47514       -4.19600       -2.30106
H          0.90402       -2.55635        4.71658
H          1.07574       -5.24785        1.36717
H         -4.26359       -6.47405        2.29089
H         -4.05591       -2.66599        4.28411
H         -5.22942       -1.08605       -1.43984
H         -2.48904       -0.89399       -4.74793
H          5.23907        1.11882       -1.36499
H          2.53705        0.95375       -4.70620
38
Truncated Monomeric (MeIPrCH)In (Phenyl rings replacing Dipp) 
In         1.84392       -2.20589       -0.09843
N          0.36913        1.25019        0.06365
N         -1.76882        0.71346        0.01954
C         -0.11767       -1.18523       -0.04390
H         -0.98347       -1.86146       -0.10000
C         -0.48254        0.13675        0.01820
C         -0.36746        2.45362        0.06930
C         -1.68471        2.12556        0.04355
C          0.30631        3.78228        0.12784
H          0.96276        3.94918       -0.74356
H         -0.43771        4.59009        0.14719
H          0.93971        3.88069        1.02636
C         -2.89389        2.99684        0.10940
H         -3.54472        2.71847        0.95595
H         -2.59810        4.04677        0.24166
H         -3.51348        2.93445       -0.80110
C          1.78956        1.15516        0.04270
C          2.50448        1.04048        1.24421
C          3.90224        0.99744        1.22537
H          4.45423        0.91805        2.16434
C          4.59025        1.05956        0.00949
H          5.68176        1.02753       -0.00300
C          3.87919        1.15459       -1.19049
H          4.41305        1.19727       -2.14229
C          2.48108        1.19518       -1.17711
C         -2.97638       -0.03670        0.01244
C         -3.29206       -0.87184        1.09477
C         -4.48422       -1.59799        1.09243
H         -4.72336       -2.24515        1.93939
C         -5.37439       -1.49163        0.01782
H         -6.30888       -2.05697        0.02150
C         -5.05922       -0.66327       -1.06250
H         -5.74351       -0.58307       -1.91020
C         -3.85921        0.05363       -1.07305
H          1.91290        1.26917       -2.10612
H          1.95396        0.99855        2.18575
H         -2.59405       -0.94524        1.92995
H         -3.59355        0.67793       -1.92796
121
(MeIPrCH)In(THF)B(C6F5)3 
In         0.06821       -0.17944       -0.09001
F          0.76990       -1.14029       -2.45889
F          1.80273       -2.11633       -4.71028
F          4.51050       -2.45226       -4.98738
F          6.17187       -1.77419       -2.92272
F          5.16065       -0.77816       -0.63748
F          1.48803        1.87097       -1.84542
F          2.40866        4.37631       -2.09928
F          4.47442        5.25812       -0.51791
F          5.56090        3.56869        1.34119
F          4.64904        1.08142        1.62409
F          1.98526        0.85597        2.64408
F          2.26046       -0.44549        4.96358
F          3.06952       -3.07290        4.99656
F          3.57394       -4.34660        2.61567
F          3.33650       -3.07225        0.30885
O         -0.01805       -2.78263        0.13128
N         -3.11764        1.87539        0.44526
N         -4.44421        0.25775       -0.24050
C         -3.09976        0.55808       -0.00218
C         -4.44300        2.36862        0.48428
C         -5.26007        1.37188        0.05805
C         -2.03346       -0.30525       -0.17432
H         -2.33422       -1.30188       -0.51296
C         -4.75715        3.75058        0.94778
H         -5.84198        3.92150        0.92496
H         -4.28071        4.51980        0.31874
H         -4.41059        3.92226        1.98045
C         -6.73888        1.34073       -0.13284
H         -7.17570        2.31797        0.11367
H         -7.22677        0.58264        0.50172
H         -7.00719        1.10365       -1.17606
C         -1.94312        2.63490        0.75946
C         -1.39421        3.48826       -0.22970
C         -0.22679        4.19465        0.09479
H          0.23089        4.84652       -0.65079
C          0.36775        4.06691        1.34964
H          1.28333        4.61729        1.57648
C         -0.20665        3.24783        2.31981
H          0.26233        3.17013        3.30213
C         -1.37795        2.52362        2.05371
C         -2.04955        3.68540       -1.59795
H         -3.04165        3.21215       -1.56232
C         -2.26443        5.17753       -1.91613
H         -2.84413        5.28644       -2.84713
H         -2.81054        5.69608       -1.11183
H         -1.30833        5.70546       -2.06306
C         -1.26330        3.00436       -2.73305
H         -1.77921        3.16154       -3.69502
H         -0.24537        3.41296       -2.82168
H         -1.17973        1.91999       -2.56637
C         -2.03513        1.70883        3.16739
H         -2.93318        1.23494        2.74565
C         -1.13292        0.58396        3.70424
H         -0.88683       -0.13585        2.90844
H         -0.18889        0.96577        4.12201
H         -1.65433        0.03039        4.50241
C         -2.49206        2.62726        4.31833
H         -3.15354        3.43201        3.96000
H         -3.04206        2.04686        5.07723
H         -1.63322        3.10175        4.82089
C         -4.91993       -1.02500       -0.67438
C         -4.86749       -1.35111       -2.04950
C         -5.32282       -2.61863       -2.44152
H         -5.29322       -2.89587       -3.49727
C         -5.81675       -3.52786       -1.50849
H         -6.16637       -4.51015       -1.83513
C         -5.87292       -3.18249       -0.15882
H         -6.26869       -3.90136        0.56093
C         -5.42962       -1.92954        0.28815
C         -4.35770       -0.37288       -3.10469
H         -4.01508        0.53153       -2.58271
C         -5.48576        0.04575       -4.06705
H         -5.11829        0.79620       -4.78607
H         -5.86386       -0.81291       -4.64659
H         -6.33995        0.48394       -3.52616
C         -3.15430       -0.93654       -3.88166
H         -2.78105       -0.18829       -4.59977
H         -2.32718       -1.19351       -3.20335
H         -3.42465       -1.83868       -4.45561
C         -5.48662       -1.58816        1.77662
H         -5.35386       -0.50106        1.87677
C         -6.83967       -1.94375        2.41748
H         -6.87582       -1.57331        3.45476
H         -7.68291       -1.49679        1.86695
H         -7.00638       -3.03260        2.45647
C         -4.32708       -2.25438        2.54067
H         -4.36593       -1.99107        3.61086
H         -4.37740       -3.35360        2.46131
H         -3.35691       -1.92213        2.14152
C          2.92513       -0.90099       -1.42233
C          2.13663       -1.26496       -2.51279
C          2.63178       -1.78315       -3.70942
C          4.00477       -1.95558       -3.85203
C          4.84813       -1.60829       -2.79663
C          4.29916       -1.09440       -1.62488
C          2.99251        1.35019       -0.07687
C          2.50495        2.25304       -1.02685
C          2.97036        3.55282       -1.19296
C          4.00773        4.00949       -0.38433
C          4.55061        3.14772        0.56568
C          4.04680        1.85212        0.69820
C          2.68827       -1.00894        1.34533
C          2.43046       -0.42340        2.59452
C          2.54989       -1.07903        3.81487
C          2.95247       -2.41393        3.83631
C          3.21698       -3.05029        2.62724
C          3.08617       -2.34894        1.42762
C          0.43441       -3.83171       -0.76705
C         -0.51484       -3.36543        1.36371
B          2.42617       -0.18139       -0.03007
C          0.53181       -5.08661        0.09642
C         -0.60455       -4.86893        1.10520
H         -1.57708       -5.12382        0.65245
H          0.42412       -6.00946       -0.49207
H         -0.48989       -5.45717        2.02727
H          1.50513       -5.11430        0.61193
H         -0.30662       -3.94249       -1.57797
H          1.39793       -3.52685       -1.19267
H         -1.48129       -2.89764        1.59682
H          0.20012       -3.13372        2.17247
94
(MeIPrCH)Bpin
O         -1.35199        2.95356       -0.67192
O         -2.49817        1.06567       -0.03933
N          0.02482       -1.50978        0.28098
N          2.00751       -0.56433        0.13818
C          0.64109       -0.28327        0.05032
C          0.99874       -2.51753        0.49461
C          2.21900       -1.93191        0.40961
C          0.13057        0.97627       -0.21672
H          0.92909        1.70719       -0.37712
C          0.62223       -3.93693        0.75304
H          0.01071       -4.04311        1.66414
H          1.52443       -4.55109        0.87873
H          0.03342       -4.36493       -0.07499
C          3.58831       -2.50363        0.55656
H          4.19087       -2.36587       -0.35686
H          3.53246       -3.58063        0.76546
H          4.14636       -2.02706        1.37989
C         -1.38425       -1.78851        0.21965
C         -2.14560       -1.74360        1.40818
C         -3.50730       -2.06470        1.32745
H         -4.12031       -2.03664        2.23081
C         -4.09399       -2.41463        0.11309
H         -5.15794       -2.66086        0.07121
C         -3.32272       -2.45996       -1.04729
H         -3.79172       -2.74316       -1.99206
C         -1.95454       -2.15683       -1.01973
C         -1.53975       -1.35259        2.75357
H         -0.46225       -1.19642        2.59854
C         -2.12536       -0.02487        3.26867
H         -1.61559        0.28539        4.19609
H         -2.01156        0.76771        2.51671
H         -3.20055       -0.12385        3.49576
C         -1.70081       -2.46421        3.80694
H         -1.19829       -2.17807        4.74570
H         -2.76167       -2.64888        4.04452
H         -1.26620       -3.41821        3.46786
C         -1.13539       -2.23715       -2.30626
H         -0.07918       -2.08828       -2.03902
C         -1.51829       -1.11706       -3.29060
H         -0.89511       -1.17443       -4.19880
H         -2.57325       -1.19957       -3.60182
H         -1.37122       -0.12732       -2.83519
C         -1.24637       -3.61810       -2.97867
H         -0.57869       -3.67099       -3.85440
H         -0.96733       -4.43190       -2.29018
H         -2.27024       -3.81990       -3.33447
C          3.04781        0.41469       -0.00033
C          3.49800        1.10705        1.14794
C          4.52081        2.05255        0.98660
H          4.88507        2.60322        1.85637
C          5.07705        2.30591       -0.26596
H          5.87203        3.04823       -0.37027
C          4.61751        1.61569       -1.38603
H          5.05681        1.82640       -2.36329
C          3.59685        0.65982       -1.28035
C          2.89291        0.87449        2.52989
H          2.19108        0.03195        2.44811
C          2.08384        2.10085        2.99363
H          1.61729        1.90441        3.97351
H          2.72897        2.98918        3.10207
H          1.28585        2.33978        2.27492
C          3.95726        0.48808        3.57280
H          3.47867        0.25353        4.53779
H          4.53563       -0.39537        3.25749
H          4.67272        1.30771        3.75204
C          3.09844       -0.05690       -2.53248
H          2.37923       -0.82422       -2.21132
C          2.34769        0.91309       -3.46483
H          1.95714        0.37445       -4.34443
H          1.49867        1.38178       -2.94543
H          3.01311        1.71335       -3.83060
C          4.23525       -0.77464       -3.28235
H          3.83061       -1.34339       -4.13562
H          4.97514       -0.06257       -3.68399
H          4.77345       -1.48021       -2.62894
C         -2.70355        3.38948       -0.41242
C         -3.50708        2.03149       -0.43342
C         -2.70344        4.07348        0.96317
H         -3.68604        4.50503        1.21083
H         -2.42032        3.36930        1.75987
H         -1.96037        4.88534        0.95333
C         -3.10461        4.39889       -1.48788
H         -4.15512        4.71059       -1.36861
H         -2.47261        5.29645       -1.40361
H         -2.97170        3.99008       -2.49824
C         -3.99082        1.63887       -1.83595
H         -4.81847        2.28015       -2.17763
H         -3.17538        1.70089       -2.57139
H         -4.34465        0.59748       -1.81003
C         -4.67128        1.94927        0.55274
H         -5.43611        2.70871        0.32180
H         -5.14353        0.95746        0.48313
H         -4.33959        2.09141        1.58966
B         -1.24161        1.60735       -0.30505
142
(MeIPrCH)InNArDipp
In         0.21091        0.37483        0.00000
N         -4.09855       -0.79256       -0.00013
N         -2.40438       -2.20063       -0.00008
N          2.16780        0.11391        0.00007
C         -2.70545       -0.84317       -0.00009
C         -4.63696       -2.09990       -0.00015
C         -3.59341       -2.96791       -0.00012
C         -1.85659        0.24634       -0.00006
H         -2.34436        1.22289       -0.00007
C         -6.10791       -2.34342       -0.00019
H         -6.59699       -1.90380        0.88502
H         -6.31637       -3.42190       -0.00020
H         -6.59694       -1.90380       -0.88543
C         -3.56791       -4.45841       -0.00012
H         -3.04883       -4.86092       -0.88541
H         -4.59165       -4.85661       -0.00015
H         -3.04887       -4.86093        0.88519
C         -4.86428        0.42197       -0.00014
C         -5.23166        1.00344        1.23585
C         -5.98524        2.18582        1.20722
H         -6.28212        2.65623        2.14690
C         -6.36001        2.77265       -0.00017
H         -6.94752        3.69386       -0.00018
C         -5.98519        2.18583       -1.20754
H         -6.28202        2.65624       -2.14723
C         -5.23160        1.00344       -1.23614
C         -4.82239        0.40026        2.57691
H         -4.30695       -0.54913        2.37159
C         -6.03994        0.08260        3.46414
H         -6.58433        0.99650        3.75398
H         -5.71668       -0.41611        4.39248
H         -6.75481       -0.58222        2.95323
C         -3.82561        1.31279        3.31617
H         -2.93319        1.50329        2.70136
H         -3.49876        0.84149        4.25785
H         -4.28237        2.28420        3.57028
C         -4.82227        0.40027       -2.57719
H         -4.30686       -0.54913       -2.37185
C         -6.03978        0.08265       -3.46449
H         -6.75470       -0.58216       -2.95362
H         -5.71648       -0.41606       -4.39282
H         -6.58413        0.99656       -3.75436
C         -3.82543        1.31280       -3.31638
H         -4.28216        2.28422       -3.57050
H         -3.49854        0.84151       -4.25805
H         -2.93305        1.50327       -2.70152
C         -1.06684       -2.71944       -0.00004
C         -0.42366       -2.96812        1.23853
C          0.90698       -3.40912        1.20667
H          1.43726       -3.58746        2.14366
C          1.57521       -3.60661        0.00004
H          2.62414       -3.90769        0.00007
C          0.90706       -3.40911       -1.20663
H          1.43740       -3.58744       -2.14360
C         -0.42358       -2.96811       -1.23858
C         -1.13745       -2.80302        2.57959
H         -2.17200       -2.49279        2.37162
C         -1.19921       -4.13845        3.34647
H         -0.19369       -4.48438        3.63684
H         -1.66231       -4.93578        2.74374
H         -1.78975       -4.02294        4.27014
C         -0.49770       -1.71075        3.45429
H         -1.05443       -1.60226        4.39979
H         -0.50770       -0.73523        2.94491
H          0.54760       -1.95054        3.70694
C         -1.13729       -2.80299       -2.57968
H         -2.17184       -2.49275       -2.37178
C         -1.19901       -4.13841       -3.34657
H         -0.19348       -4.48436       -3.63688
H         -1.78949       -4.02289       -4.27028
H         -1.66216       -4.93574       -2.74388
C         -0.49746       -1.71072       -3.45434
H         -0.50746       -0.73521       -2.94496
H         -1.05414       -1.60221       -4.39987
H          0.54785       -1.95054       -3.70694
C          3.07545        1.13469        0.00009
C          4.46944        0.75547        0.00013
C          5.47758        1.72006        0.00016
H          6.51817        1.38242        0.00019
C          5.19079        3.09048        0.00016
H          5.99189        3.83182        0.00018
C          3.85262        3.48408        0.00012
H          3.60483        4.54937        0.00012
C          2.80402        2.55278        0.00009
C          4.85408       -0.69881        0.00014
C          5.06149       -1.37852        1.22563
C          5.47184       -2.72014        1.20465
H          5.64210       -3.24721        2.14712
C          5.67716       -3.39209        0.00015
H          6.00617       -4.43481        0.00015
C          5.47191       -2.72013       -1.20437
H          5.64222       -3.24719       -2.14683
C          5.06155       -1.37851       -1.22536
C          4.85913       -0.68443        2.57119
H          4.50708        0.33577        2.36256
C          3.77337       -1.37589        3.41367
H          2.82775       -1.42095        2.85239
H          3.59522       -0.82012        4.35022
H          4.06142       -2.40480        3.69075
C          6.17917       -0.56131        3.35332
H          6.59718       -1.55099        3.60504
H          6.02238       -0.01546        4.29926
H          6.93835       -0.01712        2.76922
C          4.85927       -0.68441       -2.57092
H          4.50721        0.33579       -2.36229
C          3.77356       -1.37586       -3.41346
H          4.06163       -2.40476       -3.69054
H          3.59547       -0.82008       -4.35002
H          2.82791       -1.42093       -2.85224
C          6.17935       -0.56128       -3.35297
H          6.93850       -0.01709       -2.76882
H          6.02262       -0.01541       -4.29892
H          6.59738       -1.55096       -3.60468
C          1.39655        3.07707        0.00006
C          0.73953        3.36520        1.23279
C         -0.53650        3.95140        1.20679
H         -1.03941        4.19146        2.14556
C         -1.17007        4.24517        0.00000
H         -2.16148        4.70473       -0.00002
C         -0.53644        3.95142       -1.20676
H         -1.03930        4.19150       -2.14556
C          0.73959        3.36522       -1.23271
C          1.43247        3.11182        2.57168
H          2.23522        2.38236        2.38625
C          0.50053        2.52009        3.64183
H          1.08256        2.24117        4.53509
H         -0.01518        1.61578        3.28145
H         -0.26976        3.23831        3.96936
C          2.09259        4.40259        3.09473
H          1.33736        5.18659        3.27592
H          2.82790        4.79631        2.37797
H          2.61616        4.21032        4.04610
C          1.43261        3.11186       -2.57156
H          2.23535        2.38241       -2.38610
C          0.50073        2.52014       -3.64176
H         -0.01500        1.61582       -3.28143
H          1.08280        2.24124       -4.53500
H         -0.26955        3.23835       -3.96932
C          2.09275        4.40264       -3.09456
H          1.33752        5.18664       -3.27578
H          2.61637        4.21038       -4.04591
H          2.82801        4.79636       -2.37776
60
aNHO-In(H)BPin
In        1.318923344713     -2.831478364012     -1.151794034630
 N         0.606778140637      0.779871305838      0.041869356914
 N        -1.573279755120      0.445758538992      0.063844193388
 C        -0.228629315336     -1.422629864853     -0.847476353109
 H        -1.198758809910     -1.868029153716     -1.093962082191
 C        -0.364303105057     -0.172085144396     -0.287927146544
 C        -0.004032513567      1.949691581913      0.562935850195
 C        -1.343136657634      1.737839941179      0.583908884229
 C         0.788318680749      3.146137006034      0.968349044595
 H         1.406087944603      3.527482003073      0.137842186006
 H         0.115517300728      3.954579684926      1.285671087432
 H         1.475601530702      2.930417164193      1.804032091057
 C        -2.454719562341      2.599188956961      1.080847169087
 H        -3.039382789793      2.091595848709      1.867026736406
 H        -2.055383558238      3.530460256834      1.504988032717
 H        -3.164207827434      2.867868657600      0.280202733451
 C         1.964285885708      0.745430100255     -0.397782814527
 C         3.001295377252      0.719063902317      0.541299219584
 C         4.331878641329      0.784113580250      0.113728123360
 H         5.136679428678      0.783116181928      0.852176453306
 C         4.629995678015      0.845675595356     -1.249002908221
 H         5.669074532526      0.886288757346     -1.582041127993
 C         3.592473661783      0.852175591641     -2.188279043947
 H         3.820571215969      0.899952589048     -3.255295447749
 C         2.263150605158      0.809551046823     -1.767091549249
 C        -2.845608423314     -0.195942305953      0.004972543999
 C        -3.152869784600     -1.231618922659      0.898408288958
 C        -4.407383845856     -1.842216366894      0.851265896054
 H        -4.642444068037     -2.648920479432      1.549112796037
 C        -5.362048466462     -1.420522808446     -0.081103871813
 H        -6.343776621329     -1.898150649313     -0.113366573239
 C        -5.054222085797     -0.390900565438     -0.974050685820
 H        -5.792357435771     -0.063089320719     -1.709384493464
 C        -3.794811334079      0.215637390013     -0.938890396951
 H         1.445991239642      0.824641536289     -2.489572817928
 H         2.758876889356      0.651406120588      1.603241135761
 H        -2.399808444935     -1.553213817904      1.619302026863
 H        -3.536112824040      1.005388329704     -1.646617909072
 B         3.486943668223     -3.116263428117     -0.547620191820
 O         3.826961887911     -3.776849608630      0.613559363146
 O         4.585628944866     -2.853113171763     -1.335989121321
 C         5.286146928015     -3.842894011502      0.705809481780
 C         5.733234776796     -3.574271263786     -0.782796579083
 C         5.664516543066     -5.214130093793      1.261462487285
 H         6.759302118228     -5.337723250171      1.293978874483
 H         5.280997033316     -5.313826444793      2.288318716669
 H         5.237036281575     -6.028998420733      0.662916223507
 C         5.712328394294     -2.745248024774      1.687413764468
 H         5.191391438317     -2.902783937889      2.643854701326
 H         6.797086830430     -2.765274914010      1.876582426329
 H         5.437344882428     -1.748826978228      1.313271659305
 C         5.885698652391     -4.850694616241     -1.619392223109
 H         5.993525734068     -4.570540252951     -2.677969539391
 H         6.773248849177     -5.430751570619     -1.322046903019
 H         4.999482161530     -5.496102422047     -1.531790068420
 C         6.972543469761     -2.696675505464     -0.941731671548
 H         7.856572687242     -3.179395948267     -0.494155183574
 H         7.177306401675     -2.539710451451     -2.011776592587
 H         6.837425765739     -1.711841521099     -0.476171805827
 H         0.605000025597     -4.205953495389     -2.004719389725
60
TS_aNHO-BH(In)Pin
 In       -0.269252193218     -1.484657579417      0.850507930575
 N         2.655989282414      1.280314250628      0.746049985602
 N         3.466342115613      0.086001945177     -0.904133675755
 C         0.990575516683      0.010612885554     -0.651294883472
 H         1.047930939862     -0.622456126654     -1.547637169114
 C         2.270971644640      0.448009614755     -0.293634783321
 C         4.064270025692      1.403658372348      0.788296457937
 C         4.565980689900      0.668489873415     -0.236868712761
 B        -0.403139845275      0.863965700784     -0.661232672880
 O        -1.346537923369      0.133890387900     -1.539404031352
 O        -1.164964505278      0.709834545616      0.684778256444
 C        -2.680477687039      0.464548235795     -1.162391302495
 C        -2.556461966240      0.937746423671      0.378735653991
 C        -3.528897531226     -0.799443104516     -1.362861797411
 H        -4.592483576902     -0.630759252585     -1.129642507239
 H        -3.452437321472     -1.111486078577     -2.415887537299
 H        -3.166914144371     -1.637090692142     -0.747553583536
 C        -3.213388164870      1.559320696830     -2.104210344562
 H        -3.216731982714      1.167906830032     -3.133432620871
 H        -4.242480150956      1.862599478202     -1.850975046257
 H        -2.571462814167      2.449876556199     -2.089674438663
 C        -3.411648490534      0.133927146135      1.364251566378
 H        -3.194225798969      0.465489312137      2.391993004801
 H        -4.486042879492      0.288751228663      1.177460621311
 H        -3.213550927923     -0.946563535646      1.312397232159
 C        -2.850095950457      2.430665361029      0.603720533658
 H        -3.898986539191      2.677072923240      0.375231820589
 H        -2.663403367878      2.673343580293      1.661274081848
 H        -2.198973988806      3.067001927219     -0.008353797376
 H        -0.268793635999      2.063739698965     -0.928799059798
 C         5.968214807867      0.486565614419     -0.711126639361
 H         6.293820124972     -0.565596216728     -0.656482886152
 H         6.084353127772      0.803378674549     -1.761347396133
 H         6.656627460617      1.084273695162     -0.098388969785
 C         4.747117900452      2.260298175529      1.800192426817
 H         4.383116328986      3.300672645927      1.759327441784
 H         4.577112090726      1.902825658290      2.829394379501
 H         5.830832168640      2.271413312482      1.621149324737
 C         1.797128448754      1.744755925009      1.795234848304
 C         1.698568869298      1.002019426468      2.979486697942
 C         1.098160287793      2.946036435406      1.657112155460
 C         0.899428913280      1.466536923816      4.027448370340
 H         2.256097382607      0.067699634917      3.075180359561
 C         0.303503031672      3.407268582827      2.709200773969
 H         1.170728463106      3.500581634878      0.721856859598
 C         0.203585624483      2.671744876348      3.893308232484
 H         0.822706621973      0.886573989502      4.949630766592
 H        -0.245461308639      4.344570522963      2.598849774524
 H        -0.419524022005      3.036531253713      4.712873562386
 C         3.559244696625     -0.714999298729     -2.084261488531
 C         4.046539104767     -2.024895266588     -2.001991393374
 C         3.173206854961     -0.184934180157     -3.322263119817
 C         4.164042504176     -2.797809171411     -3.160955045822
 H         4.324080533390     -2.433413854735     -1.028477687394
 C         3.281984203649     -0.965832497266     -4.474680745744
 H         2.782938824072      0.832829326210     -3.369417486990
 C         3.781306414535     -2.270467761533     -4.397260937394
 H         4.547211108661     -3.818324543718     -3.094172572394
 H         2.976910078257     -0.551644504004     -5.437920459278
 H         3.867653301092     -2.877379992189     -5.301124482036
22
HBPin
 B         0.550423086299     -1.156601261819      0.361368586797
 O         1.524585316715     -1.739549750430     -0.402275120468
 O         0.966514061382     -0.036531445271      1.027915366626
 C         2.677101385444     -0.840345791431     -0.412186635192
 C         2.414394183044      0.068922056271      0.856212137213
 C         2.618100971237     -0.075508466963     -1.739690057498
 H         3.493054869905      0.579401749408     -1.871118149743
 H         2.600490451769     -0.800742199055     -2.566871774287
 H         1.708288094252      0.538778500631     -1.810981225619
 C         3.945195740541     -1.688116465982     -0.352063661625
 H         4.021151975323     -2.302371184136     -1.262028995243
 H         4.841522074349     -1.049791793326     -0.296532879609
 H         3.942715677470     -2.365533201875      0.511789809164
 C         2.768908763404      1.543584193965      0.682764237338
 H         2.523464444092      2.092357556153      1.604566819149
 H         3.846452053957      1.667859794136      0.489376067239
 H         2.209012654141      2.003728108412     -0.141812216732
 C         3.043873996973     -0.475511782323      2.143872603819
 H         4.139484728045     -0.369098603413      2.137674132712
 H         2.645536451157      0.089021311716      3.000104625223
 H         2.796974591112     -1.536692046006      2.295949925244
 H        -0.565131239039     -1.587593269779      0.439280219692
 2
 InH
 In        1.742688698885     -2.106816807836     -2.042224657131
 H         1.970752084764     -1.986140474142     -3.896360916721
 58
 aNHO-BPin
 N         2.637924273157      0.187026321990      0.854508682512
 N         0.583352933633     -0.329481105690      0.234353793385
 C         2.315107068622     -1.925201338937     -0.484419019868
 H         1.516115754202     -2.404757826013     -1.056781708286
 C         1.905215184895     -0.775758022063      0.158597941346
 C         1.768206341088      1.202958136817      1.338310454685
 C         0.507314747404      0.877892066435      0.965330412866
 C         2.274903855847      2.377475823055      2.104481156998
 H         3.020138422923      2.951541819933      1.528754962077
 H         1.445290633760      3.053971175776      2.351852905248
 H         2.761898057650      2.078893192988      3.048276978785
 C        -0.795198703773      1.546820914359      1.247758333174
 H        -1.490949482324      0.874008693009      1.777688437243
 H        -0.639234181011      2.434585340897      1.875514213780
 H        -1.305259954132      1.869605296149      0.324571213366
 C         4.044499804109      0.413892864050      0.707304752304
 C         4.882472201474      0.337417373741      1.823415923687
 C         6.236411166394      0.660280677466      1.702763306766
 H         6.885753167281      0.606666977201      2.579551784726
 C         6.760037971079      1.039618018349      0.463512179500
 H         7.818978125548      1.290985395346      0.369206127988
 C         5.923860356742      1.092776124157     -0.657313153721
 H         6.328145790688      1.385380781523     -1.629061847298
 C         4.567303081748      0.785416909013     -0.537408035370
 C        -0.543465788074     -1.078060749713     -0.219737076710
 C        -0.931115284645     -2.245008164586      0.453425372409
 C        -2.049005913417     -2.959624916649      0.019303351812
 H        -2.347729087727     -3.868437120715      0.546396412142
 C        -2.787508234074     -2.512394395209     -1.082133577086
 H        -3.663622941456     -3.071994932221     -1.417171652053
 C        -2.398392874790     -1.351488187192     -1.755232238726
 H        -2.966381946651     -1.001952699830     -2.620215564351
 C        -1.272519464468     -0.638624861085     -1.331449537502
 H         3.905618075359      0.829492013518     -1.403846116622
 H         4.467318195612      0.015658006793      2.779471021843
 H        -0.345583737188     -2.585572276808      1.308621467866
 H        -0.947146288140      0.258044117713     -1.862125244658
 B         3.591350650261     -2.734861163046     -0.400453283276
 O         4.682009831791     -2.543465347328      0.445057314304
 O         3.757022959369     -3.884469370996     -1.176360251119
 C         5.710560518738     -3.498789220478      0.082651209186
 C         4.882004730575     -4.623215895958     -0.651229352188
 C         6.425169862848     -3.943643666142      1.357927033695
 H         7.167168546754     -4.729861562209      1.142590357844
 H         6.956873722213     -3.087166650045      1.800569827732
 H         5.718027037311     -4.324045254666      2.107091792173
 C         6.699369262136     -2.779226133436     -0.844371498648
 H         7.072180342487     -1.878357822748     -0.335496118818
 H         7.558887080244     -3.418420308869     -1.101256337502
 H         6.209876565437     -2.460009138284     -1.776488132897
 C         4.319755842810     -5.682554863224      0.308750105912
 H         3.585584601031     -6.297091133884     -0.234176363612
 H         5.106878625251     -6.346540220927      0.699539099765
 H         3.802894394576     -5.213539112001      1.159412641190
 C         5.600065824896     -5.307653006401     -1.813571906960
 H         6.508992182361     -5.827334225021     -1.468819981232
 H         4.933111935111     -6.056049934009     -2.268970800344
 H         5.880494489261     -4.589567327292     -2.595465708837
4
HNInH
 N        -0.594899017461     -0.352796536503      0.000000000000
 H        -0.825217879868     -1.360098461765      0.000000000000
 In        1.295662885704     -0.030968286371      0.000000000000
 H         2.817594799767      0.725920089120      0.000000000000
 14
 PhInH
 N         0.414369370329      1.226824023868     -0.002844415061
 In       -0.230682446387     -0.591228123840     -0.002246271461
 H        -1.602784934967     -1.613289456646     -0.002226333162
 C         1.591699090908      1.932758497356     -0.001719475337
 C         2.188672528963      2.369011401056     -1.215233476821
 C         2.190388867109      2.363437096163      1.212938069253
 C         3.312280973106      3.191358549546     -1.209691642025
 H         1.735998640469      2.045531996446     -2.155042906070
 C         3.314066261341      3.185685829717      1.209587411872
 H         1.739082397548      2.035653225183      2.151920575872
 C         3.884580838012      3.604651746011      0.000496169135
 H         3.750258970833      3.514094471301     -2.157798855589
 H         3.753445855610      3.503971426255      2.158550508302
 H         4.767785251469      4.247149881021      0.001347541144
 24
 PhNInPh
 N         0.282495331843     -0.903376535807      0.001946333802
 In        2.019854408537     -0.052534339023      0.000672540727
 C        -0.993260773675     -0.384151800849      0.000888806795
 C        -2.061596522601     -1.323269162790     -0.000582803592
 C        -1.353731782003      0.988741927617      0.001507082000
 C        -3.391312209327     -0.907026639951     -0.001343591283
 H        -1.809426379494     -2.385409814237     -0.001073830158
 C        -2.686126772694      1.393904922664      0.000643966902
 H        -0.552742203188      1.736243880092      0.002674830555
 C        -3.722431568469      0.452705206950     -0.000776299045
 H        -4.183043324866     -1.661459331593     -0.002462722912
 H        -2.918065248883      2.462600321507      0.001104388203
 H        -4.765938706229      0.773535889496     -0.001432732145
 C         4.154361852502      0.084530723424      0.001025150612
 C         4.864882292459      0.136077132246     -1.211538507144
 C         4.864080718794      0.143387406626      1.213735333840
 C         6.260072164028      0.233939193415     -1.209111452534
 H         4.339366902558      0.097446510263     -2.169188238809
 C         6.259264090218      0.241290674950      1.211628134081
 H         4.337933826826      0.110453718686      2.171251873868
 C         6.957392787712      0.286441098733      0.001338488334
 H         6.802313871519      0.269339917840     -2.156974854709
 H         6.800889577710      0.282440200246      2.159612291049
 H         8.047019601375      0.363970788751      0.001474311497
 18
 PhNInCHCH2
 N         1.332126693535      0.539064404279     -1.040505764136
 In        0.058340434807     -0.693392819670     -0.272196099632
 C         2.003546692458      1.629723813430     -0.541350630233
 C         2.883141984540      2.303248254632     -1.434168558726
 C         1.908579457771      2.152963763645      0.775102627829
 C         3.610519876180      3.419531181925     -1.027246506614
 H         2.973018607337      1.919475655306     -2.452133295564
 C         2.640667404852      3.269529573106      1.170504708836
 H         1.238790383774      1.654482341868      1.484147045802
 C         3.500756295186      3.917601097808      0.276072748043
 H         4.275876540143      3.908746695917     -1.744094000856
 H         2.537213920304      3.639178684731      2.194460820010
 H         4.073216339560      4.792714104067      0.589476791237
 C        -1.269208467041     -2.357162063741     -0.247698542936
 C        -1.977657174251     -2.723967777167      0.827944637449
 H        -1.359940551000     -2.929132294655     -1.179633663336
 H        -2.650502356101     -3.589254581918      0.796143735936
 H        -1.929522687060     -2.193700315724      1.784591147069
 24
 PhNInCHC(NHCH)2
 N        -0.340044708006     -0.569539324850      0.371663802753
 In        1.299829433457      0.000828190763     -0.499400989728
 C        -1.641782847809     -0.195356892221      0.124720105106
 C        -2.634505970915     -0.733410735734      0.992475730858
 C        -2.108643502521      0.664860226244     -0.906005700247
 C        -3.984005899693     -0.424480118044      0.836949983822
 H        -2.303109368318     -1.400325116046      1.791108424760
 C        -3.459882750980      0.967642697512     -1.054178372272
 H        -1.373699862044      1.091364015793     -1.598234768570
 C        -4.416658805860      0.428829366397     -0.185128677721
 H        -4.711701139562     -0.860096768771      1.527881281467
 H        -3.771120755192      1.634753716143     -1.863318967322
 H        -5.475479056420      0.667322981694     -0.304343410714
 C         3.324185549440      0.178417502132     -0.885816015260
 H         3.699679283505     -0.352510144615     -1.764221332621
 C         6.126040323079      2.195824175036      0.246360981915
 H         5.968418748378      0.836361531114     -1.411520717931
 C         5.188501075911      2.552055646799      1.154494782233
 H         3.162027383363      1.880335879001      1.364847546208
 H         7.158840503111      2.506269647351      0.135546342650
 H         5.239522548609      3.235688788493      1.994265243262
 C         4.206727872592      1.046869095727     -0.271806515065
 N         4.021179233060      1.856808432302      0.833505696229
 N         5.523844530487      1.284513126354     -0.623722553836
 164
 In4_tetramer_GeometryA
 In        0.588343997409      1.680569992600     -0.719073996834
 In       -1.726086992400     -0.435332998083     -0.721289996824
 In        1.257150994465     -1.370320993966     -0.478457997893
 In       -0.118368999479      0.125546999447      1.901505991628
 C         1.270309994407      3.741770983525     -1.583918993026
 Si       -0.197490999130      4.950763978201     -1.300827994272
 C         0.294103998705      6.786483970119     -1.457889993581
 H         1.016259995525      7.097790968748     -0.686716996976
 H        -0.606788997328      7.413224967359     -1.338229994108
 H         0.732304996776      7.013589969119     -2.442381989246
 C        -0.994764995620      4.746053979103      0.421122998146
 H        -1.466493993543      3.755855983463      0.545782997597
 H        -1.795325992095      5.497194975796      0.538087997631
 H        -0.282265998757      4.888019978478      1.247031994509
 C        -1.640885992775      4.688102979358     -2.518287988912
 H        -2.060381990928      3.671239983835     -2.450819989209
 H        -1.369980993968      4.875321978534     -3.568746984287
 H        -2.449491989215      5.391722976260     -2.254999990071
 Si        2.845109987473      4.253074981273     -0.606827997328
 C         3.862892982991      5.613628975283     -1.472926993515
 H         3.268450985609      6.525236971269     -1.642553992768
 H         4.268375981206      5.289470976710     -2.444259989238
 H         4.719656979219      5.886136974083     -0.832253996336
 C         4.030921982252      2.788747987721     -0.303582998663
 H         4.930587978290      3.156477986102      0.219901999032
 H         4.362625980791      2.297178989885     -1.229600994586
 H         3.578515984244      2.018234991114      0.344951998481
 C         2.481106989076      4.919363978340      1.142069994971
 H         1.895187991655      5.851611974235      1.142881994968
 H         3.445373984830      5.136369977384      1.633650992807
 H         1.952577991403      4.186134981568      1.772099992197
 Si        1.628023992832      3.444277984835     -3.449749984811
 C         0.333137998533      2.311804989821     -4.275768981174
 H         0.379248998330      1.282040994355     -3.880904982912
 H         0.548691997584      2.246865990107     -5.356510976415
 H        -0.699307996921      2.673246988230     -4.163349981669
 C         1.682367992592      5.050716977761     -4.475666980293
 H         2.437375989268      5.756939974652     -4.096116981965
 H         0.712619996862      5.572694975463     -4.497269980198
 H         1.947733991424      4.803970978848     -5.518506975702
 C         3.282666985546      2.555276988749     -3.774884983379
 H         4.164143981665      3.138062986183     -3.466387984737
 H         3.370571985159      2.372872989552     -4.859930978601
 H         3.330684985335      1.574239993069     -3.274734985581
 C        -3.825279983157     -1.001765995589     -1.585808993018
 Si       -4.169748981640     -2.809218987631     -1.029570995467
 C        -6.004371973562     -3.307314985438     -1.179081994808
 H        -6.656463970691     -2.728115987988     -0.506058997772
 H        -6.112658973086     -4.371852980750     -0.907381996005
 H        -6.383072971895     -3.183125985984     -2.205676990288
 C        -3.664625983864     -3.135365986195      0.781641996558
 H        -4.163754981667     -2.466796989139      1.498205993403
 H        -2.575109988662     -3.043208986601      0.931730995898
 H        -3.935428982672     -4.171910981631      1.047990995386
 C        -3.190168985953     -4.105700981922     -2.026367991078
 H        -3.402057985021     -5.102932977531     -1.603511992940
 H        -2.101784990746     -3.947339982620     -1.955682991389
 H        -3.461403984759     -4.135701981790     -3.093074986381
 Si       -3.681218983791     -0.835151996323     -3.495139984611
 C        -3.727312983588      0.969996995729     -4.106534981919
 H        -2.915867987161      1.577351993055     -3.673561983825
 H        -4.680559979391      1.480328993482     -3.899922982828
 H        -3.584208984219      0.967709995739     -5.200990977100
 C        -2.028472991069     -1.507185993364     -4.171724981632
 H        -1.841852991890     -2.557700988738     -3.905326982805
 H        -1.168274994856     -0.909278995996     -3.823936983163
 H        -2.038399991025     -1.438753993665     -5.273534976780
 C        -5.066572977692     -1.743534992323     -4.439612980452
 H        -5.038743977814     -2.833894987522     -4.285816981129
 H        -4.945092978226     -1.559586993133     -5.521379975689
 H        -6.067557973284     -1.386940993893     -4.149684981729
 Si       -5.080728977629      0.248419998906     -0.839335996304
 C        -6.726006970385      0.328310998554     -1.800437992073
 H        -7.408818967379      1.029163995469     -1.289217994323
 H        -7.224645968189     -0.652786997126     -1.843850991881
 H        -6.598123970948      0.687738996972     -2.833608987523
 C        -4.396569980642      2.028751991067     -0.777282996578
 H        -5.176126977209      2.700999988107     -0.378542998333
 H        -4.097545981958      2.413892989371     -1.762960992238
 H        -3.527173984470      2.114854990688     -0.102315999549
 C        -5.557351975531     -0.128525999434      0.967502995740
 H        -6.231554972562      0.671894997042      1.318657994194
 H        -4.685780979368     -0.139320999387      1.641189992774
 H        -6.090792973182     -1.084004995227      1.088580995207
 C         2.818155987591     -3.016626986718     -1.045455995397
 Si        2.678607988206     -3.256121985663     -2.948479987018
 C         1.156271994909     -4.273102981185     -3.480568984675
 H         0.211003999071     -3.812077983215     -3.151120986125
 H         1.172402994838     -5.312075976611     -3.117009986276
 H         1.133317995010     -4.309807981024     -4.583466979819
 C         4.187747981561     -4.136118981788     -3.713138983651
 H         5.115733977475     -3.551439984363     -3.611007984101
 H         4.008977982348     -4.285148981132     -4.792297978899
 H         4.360954980798     -5.126049977430     -3.262562985635
 C         2.480144989080     -1.604333992936     -3.883860982899
 H         3.295668985489     -0.892391996071     -3.689613983754
 H         1.527024993276     -1.104979995135     -3.637490983984
 H         2.462444989158     -1.804673992054     -4.969271978120
 Si        4.536628980025     -2.332322989731     -0.520808997707
 C         5.882212974100     -3.678733983802     -0.411050998190
 H         6.847398969850     -3.205580985886     -0.159388999298
 H         6.009279973541     -4.211857981455     -1.366255993984
 H         5.669539975037     -4.427697980505      0.368011998380
 C         4.498284980194     -1.459260993575      1.175796994823
 H         3.860568983002     -0.558276997542      1.166074994866
 H         5.518928975700     -1.123197995054      1.428840993709
 H         4.151252981722     -2.111603990702      1.990544991236
 C         5.219346977019     -1.007998995562     -1.710145992470
 H         4.549045979970     -0.137182999396     -1.793956992101
 H         5.411252976174     -1.387555993891     -2.725546987999
 H         6.179622972791     -0.642257997172     -1.307202994244
 Si        2.326582989756     -4.599302979749     -0.070024999692
 C         3.111838986298     -6.189225972748     -0.771769996602
 H         2.765841987822     -6.418667971738     -1.792043992110
 H         2.833623987523     -7.042997968989     -0.129534999430
 H         4.211374981457     -6.130548973007     -0.793286996507
 C         0.440719998059     -4.892464978458     -0.042123999815
 H        -0.098189999568     -4.089950981992      0.491302997837
 H         0.230545998985     -5.830697974327      0.500282997797
 H         0.000829999996     -4.983621978057     -1.045800995395
 C         2.815642987603     -4.551076979961      1.772830992194
 H         2.361954989600     -3.703111983695      2.310580989826
 H         3.903803982811     -4.512399980132      1.936186991475
 H         2.444917989235     -5.474853975894      2.250022990093
 C        -0.261033998851      0.278924998772      4.229541981377
 Si        0.225596999007     -1.450538993613      4.909550978383
 C        -0.314726998614     -1.735794992357      6.715797970430
 H         0.101547999553     -0.976097995702      7.395890967435
 H         0.051117999775     -2.722283988014      7.050204968958
 H        -1.409732993793     -1.732666992371      6.835624969902
 C        -0.521842997702     -2.878815987324      3.886861982886
 H        -0.142923999371     -2.891062987270      2.850048987451
 H        -1.620363992865     -2.853169987437      3.840617983090
 H        -0.227743998997     -3.839362983095      4.344582980871
 C         2.103478990738     -1.775478992182      4.870356978556
 H         2.528005988869     -1.663664992675      3.859530983006
 H         2.284674989940     -2.815965987601      5.190642977145
 H         2.671155988239     -1.118527995075      5.547664975573
 Si       -2.085459990818      0.735981996759      4.625426979634
 C        -3.281313985552     -0.740521996739      4.466336980334
 H        -3.242743985722     -1.207474994683      3.468819984727
 H        -4.311100981018     -0.374050998353      4.618694979664
 H        -3.098593986357     -1.528723993269      5.213309977045
 C        -2.332896989728      1.419444993750      6.388287971872
 H        -1.806794992045      2.373377989550      6.550732971157
 H        -1.990047991238      0.709114996878      7.156934968488
 H        -3.408313984993      1.603274992941      6.556937971129
 C        -2.793765987699      2.045403990994      3.430361984896
 H        -2.838513987502      1.675032992625      2.391557989470
 H        -2.224668990205      2.986391986851      3.425226984919
 H        -3.830012983136      2.281831989953      3.728386983584
 Si        0.975034995707      1.653831992718      4.753502979070
 C         1.411633993784      1.614842992890      6.609252970899
 H         2.072095990876      2.468086989133      6.842885969870
 H         1.945565991434      0.696121996935      6.899548969621
 H         0.516357997726      1.700478992513      7.244925968100
 C         2.627973988429      1.561402993125      3.803310983254
 H         2.492888989024      1.729596992384      2.720926988020
 H         3.152380986120      0.603078997345      3.929130982700
 H         3.296694985484      2.360051989609      4.168781981645
 C         0.331359998541      3.414774984965      4.405889980601
 H         0.070503999690      3.565883984299      3.345668985269
 H         1.131030995020      4.133841981798      4.653753979509
 H        -0.549911997579      3.681703983789      5.009644977942
 164
 In_tetramer_GeometryB
 In        3.575593455799      1.951616550421      4.198844153640
 In        3.607722916965      5.082699282079      4.216494046474
 In        3.484941560799      3.503101478578      6.918345246187
 In        6.104980262106      3.485965204635      5.211794366078
 C         2.830613567580      0.073082039525      3.024546746359
 Si        3.350741694706      0.346556209137      1.194430202702
 C         3.312383862940     -1.249064614513      0.151247242772
 H         4.035927863105     -2.001707224383      0.502361504222
 H         3.572258590447     -1.003523371003     -0.893256099528
 H         2.314897420161     -1.715812846668      0.147526753904
 C         5.112264758938      1.062461754085      1.029277651705
 H         5.194021438625      2.072254691159      1.467696988375
 H         5.361070921169      1.159852735233     -0.041856233100
 H         5.882155803633      0.428458528844      1.493036637356
 C         2.250275558946      1.601576464888      0.273708505555
 H         2.254292810888      2.591688293592      0.757740254976
 H         1.203212002546      1.276491792356      0.173413909597
 H         2.653712138080      1.735389647179     -0.744928644381
 Si        3.699538697632     -1.449187629136      3.814543884043
 C         2.853814177237     -3.104668269430      3.389120912264
 H         2.807135267070     -3.275641263031      2.302066479926
 H         1.828595119278     -3.172851182214      3.785828537117
 H         3.435364920342     -3.930924523201      3.834008379932
 C         3.774851450876     -1.347114891761      5.718614329546
 H         4.251068516576     -2.263085890328      6.109598990371
 H         2.784720074333     -1.260244239597      6.189205419439
 H         4.389494965905     -0.497351609658      6.063641392354
 C         5.521163262039     -1.650708175459      3.289518273650
 H         5.647840403783     -1.845367134254      2.213272614994
 H         5.940314470088     -2.515990791316      3.831941421643
 H         6.135779962680     -0.774259147974      3.550151051603
 Si        0.921614033455      0.023759634445      3.248829700487
 C         0.120255372377      1.751009022150      3.122372722921
 H         0.434509215758      2.411161043647      3.949376540587
 H        -0.975862104891      1.644995364736      3.199904556293
 H         0.338541177619      2.265843823704      2.175475103982
 C         0.038137780588     -1.081534569425      1.970755130258
 H         0.406131377620     -2.119153333172      1.997815384890
 H         0.151213724230     -0.709940160870      0.940005747994
 H        -1.042143018778     -1.102193685563      2.197394342066
 C         0.373913986499     -0.610644768824      4.961175103657
 H         0.655163145877     -1.657354734708      5.154024018968
 H        -0.726654738321     -0.548475963167      5.017661762829
 H         0.776906257251      0.006426770082      5.780727793765
 C         2.903571622664      7.024941345729      3.123469186722
 Si        3.321722549627      8.481129895394      4.306427311369
 C         3.311829157033     10.182260124103      3.445136719837
 H         4.089568101186     10.268732920780      2.669914690411
 H         3.505481184654     10.968086981732      4.196000693722
 H         2.340397181619     10.400510448107      2.974472002295
 C         5.035430447783      8.293608967523      5.125387721100
 H         5.857196530916      8.218926959325      4.398205955018
 H         5.085117264059      7.410891179221      5.786464158080
 H         5.229384731139      9.176622058057      5.758930244713
 C         2.119077619784      8.630550594780      5.777788844650
 H         2.467009024475      9.450876194154      6.429147490182
 H         2.098082032359      7.715039743503      6.391034100558
 H         1.085440477827      8.863219145582      5.478508907015
 Si        1.012668033089      6.824068045160      2.840294384043
 C         0.579867711719      5.654678966914      1.398031486542
 H         0.988705847432      4.641967470126      1.546768040687
 H         0.922860776353      6.018903348965      0.417450547278
 H        -0.518589174638      5.558310136011      1.348749149890
 C         0.121046561631      6.050307558650      4.339670017049
 H         0.266027086028      6.612765728631      5.273464323007
 H         0.442788309586      5.009181082288      4.515703237074
 H        -0.963204748476      6.016997898468      4.134699726359
 C         0.124434964255      8.469494303529      2.467322998861
 H         0.169899716608      9.175923097557      3.311250136376
 H        -0.941479123447      8.265677556461      2.264611939032
 H         0.543486029772      8.973442451776      1.582302133936
 Si        3.883940079687      7.116334199327      1.471870499938
 C         3.102990367331      8.300464699612      0.197201155046
 H         3.744813936946      8.338008805505     -0.700284941485
 H         3.014843685154      9.326125975195      0.588807880475
 H         2.101771295312      7.975962606982     -0.127361519860
 C         4.042872447507      5.418668700342      0.615623601271
 H         4.583146682759      5.546095157722     -0.338598739315
 H         3.072562785713      4.953364957828      0.388958751735
 H         4.628829573619      4.703877954224      1.219412518043
 C         5.686991500711      7.699540158069      1.680478995807
 H         6.173908541893      7.668948730149      0.690249154800
 H         6.268515697679      7.045344489789      2.349635657178
 H         5.772524915164      8.730721099611      2.056555753977
 C         2.628837702800      3.468547370101      9.093404199297
 Si        0.739317581878      3.784297555223      8.931033685812
 C         0.298851016412      5.610105034558      8.604198349053
 H         0.765334848036      5.991406174514      7.681317887589
 H         0.576460807293      6.284416724202      9.428930493578
 H        -0.794379063614      5.683905844990      8.471034847564
 C        -0.248596749752      3.275616733371     10.480546076187
 H        -0.197757942153      2.193321441581     10.678842354589
 H        -1.311432001489      3.534178889038     10.331065686794
 H         0.100313340164      3.801002585975     11.383362142672
 C        -0.039464774336      2.853343498335      7.458465410930
 H         0.115601233018      1.765287845499      7.497721064252
 H         0.347116595830      3.217814106058      6.490917985750
 H        -1.128258403215      3.035624800876      7.454286798165
 Si        3.024829433409      1.723235752859      9.795764519572
 C         2.886458293276      1.623049968603     11.695012458516
 H         3.075967651250      0.583828142590     12.015853506265
 H         1.883485982838      1.905966178426     12.051232590169
 H         3.620326182998      2.264814319488     12.207721418848
 C         4.781967860110      1.128756334852      9.346312464667
 H         4.909625700261      0.993301411469      8.258278334736
 H         4.957394046672      0.143216687764      9.811785154287
 H         5.572164834930      1.808017211204      9.698330753799
 C         1.883489704241      0.356763259785      9.114949264703
 H         1.934446939523      0.280892177894      8.016696346692
 H         0.827489348825      0.486320469765      9.398125789536
 H         2.218993785554     -0.611771479714      9.524379865339
 Si        3.523652271966      4.868805002797     10.060708587179
 C         2.622749268285      5.370152867638     11.665034358880
 H         1.626408313354      5.799882523877     11.475907293484
 H         3.219108897426      6.137882655863     12.188266354451
 H         2.497943620484      4.517775817180     12.351263761102
 C         3.730281952569      6.462370420746      9.031282740716
 H         4.377811031858      6.306978293628      8.150720304299
 H         4.220767448247      7.230674558200      9.654050633820
 H         2.775814717110      6.879722699751      8.678870498618
 C         5.301638241442      4.423028799018     10.583928260619
 H         5.946485795323      4.180285913889      9.724224670662
 H         5.351441738522      3.582197032070     11.292925398388
 H         5.742667766531      5.302483773883     11.084580579844
 C         8.440224890529      3.458363478979      5.306003555150
 Si        8.919808720683      4.234187153496      6.997660571681
 C        10.741089596847      4.791274782628      7.087564680667
 H        11.436420343705      3.960332062359      6.889929288024
 H        10.952094591918      5.171359680181      8.102402887012
 H        10.972387360545      5.601389379503      6.378024364464
 C         7.861643135954      5.761344660125      7.435940362940
 H         6.795773245472      5.504114037910      7.562250089268
 H         7.924800455127      6.565705548907      6.688753192425
 H         8.205955465875      6.172376320739      8.400887353334
 C         8.665711509812      3.047422277243      8.468319942085
 H         7.630231405305      2.675814538888      8.535750795474
 H         8.879445932071      3.596850758789      9.401306461049
 H         9.334821685088      2.173368330267      8.440509274432
 Si        9.049565167561      4.507022573492      3.815460507130
 C         8.881723668147      6.385293018865      4.097095351378
 H         7.848146295601      6.684532811041      4.335769605208
 H         9.168064240596      6.904799973733      3.166420471383
 H         9.534471662222      6.763383336547      4.899245283436
 C        10.880495529502      4.207601480028      3.375480203693
 H        11.071915999093      3.176658622855      3.038188955048
 H        11.548286142953      4.413953792036      4.226648452090
 H        11.168555418056      4.883276341991      2.551253805028
 C         8.045943113633      4.177824479006      2.225481765637
 H         6.987727326896      4.471698906956      2.336101880886
 H         8.068543435351      3.126340840620      1.904296722670
 H         8.461774199151      4.788146807038      1.404988801227
 Si        8.960337713588      1.613434130955      5.169557200373
 C        10.750619721016      1.286735222120      5.738228834449
 H        10.991693914865      0.221393374402      5.577625409631
 H        10.901165567659      1.500766974830      6.808160428161
 H        11.479186694002      1.884636313155      5.168421942945
 C         7.843129503084      0.455381145829      6.196496502549
 H         6.800235118871      0.457910903329      5.834931423575
 H         7.825643490207      0.702489552427      7.267938334579
 H         8.211562558083     -0.580495249937      6.097292000017
 C         8.844664620015      0.928766403749      3.393874240749
 H         7.835905111484      1.041351219056      2.964421140676
 H         9.073074957177     -0.150672165522      3.419745505384
 H         9.558909892325      1.399782204161      2.700678070974
 
 