132
1Tipp R'=Me @BP86-D3/def2-SVP
C       0.00000000      0.00000000      0.00000000
N      -0.91672787      0.93395993     -0.07923187
P      -0.06684134     -1.16897143      1.41764985
C       1.19720081      0.04818389     -0.89889410
P      -2.09424394      1.14271728      1.26968881
H      -0.72376177      1.79195694     -0.75244048
P      -2.33266042     -1.11784398      1.43725550
C       0.54825883     -2.76028042      0.70469944
H       0.98874551      0.66094703     -1.79673188
H       1.52885142     -0.96943793     -1.18133803
H       2.03038729      0.53598548     -0.34759301
C      -3.73698457      1.57617372      0.55209599
C      -3.06657067     -1.06323456      3.14808742
C       1.61908002     -3.37263111      1.43110035
C       0.06580140     -3.36062377     -0.49332646
C      -4.49636097      2.45015336      1.38814339
C      -4.30435016      1.08156341     -0.66075743
C      -4.44091853     -1.47040486      3.16395073
C      -2.46514422     -0.58979112      4.35206701
C       2.19328113     -4.55220566      0.92953645
C       2.19254352     -2.74159062      2.69949458
C      -1.12711165     -2.83653460     -1.28358751
C       0.68582036     -4.54137661     -0.94876450
C      -5.80463914      2.79622233      0.99952317
C      -3.97195820      3.01987591      2.70505949
C      -3.54029200      0.19913941     -1.64126983
C      -5.60818889      1.47793495     -1.00251458
C      -5.20983850     -1.88133732      1.90539759
C      -5.14765274     -1.45415745      4.37914559
C      -1.04142688     -0.05380281      4.44161808
C      -3.22125537     -0.61167658      5.53995099
H       3.02047783     -5.01715156      1.48669185
C       1.74692453     -5.15172555     -0.26277113
C       2.68833494     -3.76226569      3.73475617
C       3.29081834     -1.72244644      2.33761070
H       1.36893450     -2.16811991      3.17617543
C      -2.34535425     -3.75049819     -1.04804201
H      -1.39465115     -1.83806530     -0.88155159
C      -0.82293024     -2.65284393     -2.78044660
H       0.31838178     -5.01264454     -1.87502831
C      -6.38013654      2.32760479     -0.18925533
H      -6.39508666      3.46286630      1.64881230
H      -2.90536687      2.72279322      2.79513027
C      -4.72079458      2.40609767      3.90260096
C      -3.98970328      4.55815275      2.70686869
C      -2.88752325      1.06359020     -2.73868691
H      -2.73245990     -0.30296085     -1.07411181
C      -4.41166304     -0.91246538     -2.24796918
H      -6.04118067      1.10657388     -1.94344092
H      -4.52646131     -1.75645501      1.03781454
C      -5.60785653     -3.36678085      1.94804745
C      -6.41095471     -0.95340359      1.65119522
H      -6.20585072     -1.76057297      4.37453388
C      -4.55683832     -1.04037163      5.58449170
C      -0.98576009      1.36694475      5.02913653
H      -0.64205361      0.02365595      3.41461368
C      -0.13341038     -1.03509143      5.20576825
H      -2.75352186     -0.25445650      6.47218500
C       2.38807584     -6.42853752     -0.78858481
H       3.60584586     -4.29044082      3.39937463
H       1.91572988     -4.52693749      3.95520086
H       2.94169003     -3.24640625      4.68354535
H       3.69632699     -1.23492865      3.24858715
H       2.88994652     -0.92636722      1.67642972
H       4.12980257     -2.21702730      1.80405136
H      -2.14337249     -4.78361453     -1.40117006
H      -3.23475483     -3.36732128     -1.58567413
H      -2.59522285     -3.79661914      0.03119781
H       0.05767435     -1.99825215     -2.94017880
H      -1.68881823     -2.18632007     -3.29302997
H      -0.62209331     -3.61924786     -3.28802739
C      -7.80252727      2.70631407     -0.57600730
H      -5.79959959      2.67048752      3.88614933
H      -4.29659032      2.77472206      4.85999087
H      -4.64526791      1.30030875      3.90006343
H      -3.38811876      4.94213739      1.85985736
H      -3.55104135      4.94362113      3.65108600
H      -5.02119251      4.96291511      2.62932600
H      -3.66678798      1.54733166     -3.36498799
H      -2.25278637      0.44074861     -3.40434149
H      -2.25562120      1.86891613     -2.31627056
H      -4.89532753     -1.52469453     -1.45940614
H      -3.79318449     -1.58381488     -2.87770514
H      -5.20965725     -0.50842902     -2.90444729
H      -4.71520557     -4.01503667      2.06721728
H      -6.12620137     -3.66155149      1.01158899
H      -6.29383731     -3.58092483      2.79520715
H      -7.18123281     -1.04566472      2.44613877
H      -6.89491940     -1.20214782      0.68419278
H      -6.09118433      0.10630297      1.60549397
C      -5.35491513     -0.98609451      6.87923022
H      -1.62458332      2.05772355      4.44360041
H       0.05289980      1.75601253      4.99460009
H      -1.32246857      1.40019395      6.08657267
H      -0.44409414     -1.13215976      6.26769511
H       0.92154945     -0.69013774      5.18996318
H      -0.17426873     -2.04879219      4.75628367
H       1.85807575     -6.69121467     -1.73107729
C       2.20041351     -7.59865977      0.19677877
C       3.87484124     -6.21152588     -1.13179524
H      -8.16591772      3.42218961      0.19446754
C      -8.72938124      1.47464156     -0.54477598
C      -7.85374705      3.41957141     -1.94035339
C      -6.40837729      0.13897769      6.81824398
H      -4.63673784     -0.73221460      7.69058712
C      -5.99542181     -2.34271115      7.22549546
H       2.72045113     -7.40174842      1.15808357
H       2.61714743     -8.53800036     -0.22282553
H       1.12782738     -7.76666302      0.42326819
H       4.46394915     -5.95877191     -0.22490155
H       4.00427530     -5.38382651     -1.85858432
H       4.31604636     -7.13017059     -1.57166556
H      -9.77733143      1.76048446     -0.77464931
H      -8.71348207      0.98508846      0.45019582
H      -8.41415646      0.71899731     -1.29540078
H      -7.52422571      2.74675713     -2.76019204
H      -7.19489943      4.31139725     -1.95283878
H      -8.88787443      3.74816513     -2.17474697
H      -7.15458818     -0.05927122      6.01987206
H      -5.93703534      1.11808164      6.59765263
H      -6.95567040      0.22424929      7.78048511
H      -6.74766284     -2.64096799      6.46492194
H      -6.51629504     -2.29373369      8.20444301
H      -5.23357999     -3.14706186      7.27869318
O      -0.35679400      3.02902825     -1.49631906
S      -0.64990536      4.15395430     -0.49438456
O      -1.68731552      3.73861212      0.50755802
O      -0.74923756      5.50008347     -1.08159796
C       0.94452495      4.14638609      0.52585717
F       0.85539759      5.00169630      1.55583775
F       1.16291297      2.90100383      1.02873531
F       2.00508898      4.48117102     -0.22725024
139
1Tipp R'=Ph @BP86-D3/def2-SVP
P     15.1837903521     12.1938977744     3.2140339086
P     13.9596981677     10.6189188703     4.3472132212
P     16.4750707349     12.2808657957     5.0574745369
N     15.4893981868     9.8109777133     4.8368090603
C     16.6062910257     10.4454481613     5.133510538
C     14.4281440162     13.8922742302     3.3240931086
C     13.9893163945     8.7368774542     2.1153689531
C     13.2957043104     9.3276996531     3.2176481112
C     17.7635494611     9.7332005831     5.6816744699
C     18.2263485673     14.3806019802     4.8087813585
C     13.5709541812     16.6168114103     3.2555316045
C     18.9214899698     12.4295833394     3.4575236484
C     14.7471844165     14.7271138834     2.2026180303
C     13.2627389376     13.6280733132     5.6311908981
H     13.9053798896     12.7282052383     5.6777162214
C     18.0113557983     13.0365617342     4.3736133924
C     13.1224023849     18.071113721     3.2309482585
H     12.535515638     18.2437453539     4.1605265622
C     12.1850455674     7.0772153233     1.8840587135
C     17.9301237299     8.3455735817     5.4432036232
H     17.1986133636     7.7830797312     4.841222716
C     20.0725669155     13.1491647283     3.0894717055
H     20.7802572223     12.6769930672     2.389532723
C     13.2775783226     15.7861355582     4.3491566169
H     12.7016746538     16.2083455226     5.1881819522
C     20.0190570693     8.3894391105     6.6969939436
H     20.9017994106     7.8628453365     7.0924237283
C     19.8612012009     9.7685122391     6.9317662052
H     20.6142718692     10.3225174116     7.5126906028
C     15.2877892337     9.2904194591     1.5402305293
H     15.7926453503     9.88104755     2.3314174013
C     13.6881934962     14.4419841462     4.4157419017
C     20.3343287617     14.4529306108     3.5467002001
C     17.2283305153     15.1281302672     5.6932294452
H     16.3068454857     14.5082766912     5.7519105361
C     11.4974784495     7.701497911     2.9320074313
H     10.5415374437     7.2698002535     3.2677242761
C     13.4152486791     7.6259525918     1.4827168055
H     13.9663829786     7.1491284401     0.6593371479
C     18.6833316741     11.0938022135     2.7617092655
H     17.75762492     10.6467168768     3.1734836691
C     12.0228781606     8.8091048036     3.6191035006
C     19.0540137135     7.6850022202     5.9545120321
H     19.1719135012     6.6076652776     5.7668470202
C     19.3876080766     15.0550591143     4.3902867092
H     19.5566230631     16.0918646845     4.7237429247
C     11.6574947558     5.8033683736     1.2449098146
H     10.6971813195     5.5626440892     1.7527094389
C     12.1990033064     18.3594321502     2.0318385435
H     12.7347184747     18.2202232181     1.0690859055
H     11.8301859576     19.4059997294     2.0605477734
H     11.3204485623     17.6826669069     2.0280801187
C     13.4537810937     14.3639737169     6.9674287253
H     14.4961397774     14.7253662037     7.0816768813
H     13.2391739317     13.6767206029     7.8113517722
H     12.7756953492     15.236302715     7.0751148927
C     19.8255173449     10.0870486828     2.9829750259
H     20.7623505312     10.4220791181     2.4893113162
H     19.5552133525     9.101149157     2.5531602022
H     20.0410537085     9.9439338246     4.0592760304
C     18.74330379     10.4397962588     6.4227130876
H     18.6184771296     11.5183117365     6.6047961106
C     14.3100750405     16.0646547136     2.1976379667
H     14.5700844892     16.6980987526     1.3350522846
C     21.5712459226     15.2121145114     3.0882568287
H     21.5819012978     16.1769901366     3.6425135079
C     14.3310494375     19.0277954383     3.2560139857
H     14.9769810506     18.8381407902     4.1370113885
H     13.997213556     20.0858750314     3.2924113479
H     14.9580003793     18.9043699849     2.3476495334
C     17.7581048543     15.2765959377     7.1299634573
H     17.9710821185     14.2844833308     7.5792710691
H     17.0151189918     15.792141836     7.7739949197
H     18.6982401517     15.8675661209     7.1534568165
C     15.6143191874     14.2660032665     1.0291861718
H     15.7013918565     13.1608543439     1.0959668755
C     16.8006272758     16.4711108883     5.0788390099
H     17.6387578997     17.198157791     5.0347351277
H     15.9928031051     16.9272652188     5.6871694563
H     16.4082574979     16.3304980179     4.0520812169
C     21.4845493047     15.5379135403     1.5833215043
H     21.4756669165     14.609143178     0.9744486574
H     22.354514558     16.145997497     1.2580780312
H     20.5588959758     16.1015484621     1.3476930377
C     11.2471405202     9.3255817739     4.8298842561
H     11.7191085245     10.2777024509     5.1505692239
C     11.8127338689     13.1402193944     5.4492071066
H     11.1074316697     13.997494207     5.4133898956
H     11.511187949     12.4733076258     6.2830829987
H     11.6971180814     12.5747626176     4.5015538449
C     18.4300945084     11.3381124538     1.2614262289
H     17.5468028437     11.9891033482     1.1147557847
H     18.2442223867     10.3801663301     0.7362894352
H     19.3018617942     11.826725811     0.7789106567
C     16.2738021411     8.1942441248     1.101641522
H     16.3985665185     7.4435874147     1.9054478165
H     17.260650268     8.6401006069     0.8626162468
H     15.9310986941     7.6709594237     0.184469461
C     12.632280819     4.6349501536     1.500351309
H     13.5846168739     4.7864782419     0.9488554946
H     12.1927679016     3.6749468509     1.1566191502
H     12.8832919126     4.5640580239     2.5768664041
C     14.9506611986     10.2555940029     0.386179423
H     14.4258682974     9.7150083273     -0.4294620048
H     15.8686465554     10.714754491     -0.0338607711
H     14.2833012551     11.0743028777     0.7277652146
C     11.3649388114     5.9910303495     -0.2558108557
H     10.6405978153     6.813477086     -0.429771904
H     10.9449124817     5.06138094     -0.6941338311
H     12.292203756     6.2338958187     -0.8172713014
C     22.8696410408     14.4580647041     3.4308826661
H     22.9343973005     14.2388065121     4.5161454556
H     23.7594976176     15.0566953664     3.1450923969
H     22.9310820426     13.4913214721     2.8879393317
C     14.9887040823     14.5841410531     -0.339081303
H     13.9604252723     14.1756568066     -0.416345479
H     15.5980346707     14.1360261016     -1.1510529276
H     14.9357400128     15.6761624979     -0.5343288153
C     17.0388572188     14.8406775922     1.1632198934
H     17.0252377212     15.9511677238     1.1404207124
H     17.6867148498     14.4895036424     0.3334805462
H     17.5094708673     14.5303285984     2.1175830029
C     9.7797416362     9.6460114317     4.4978690615
H     9.7009982749     10.3598970747     3.6517107973
H     9.2765833756     10.0976956262     5.3783128013
H     9.207089541     8.7348304474     4.2249249097
C     11.3814931645     8.3387456522     6.0065394781
H     10.9214230917     7.3597650919     5.7578412362
H     10.8787650556     8.7401238524     6.9120162657
H     12.4467596124     8.139611949     6.2382929873
H     15.2938002624     8.7793671061     5.1881124862
S     14.7388747935     6.3345696038     4.8724558487
F     15.5983718878     3.8562823542     5.3462046945
O     15.7356586073     6.4751837558     3.7672002329
C     15.5028089272     5.0269799554     6.0014456251
F     16.7443893157     5.4003906976     6.3873459864
F     14.7537188198     4.8469557582     7.1013340706
O     14.7261913365     7.5538004202     5.7990154615
O     13.3958936415     5.7998002035     4.5498727302
143
1Tipp R'=4-OMe-C6H4 @BP86-D3/def2-SVP
P      -0.79045984      1.66726169      0.03392366
P       0.71646546      2.50198402     -1.41808283
P       2.30102077      1.53848390     -0.06848509
O      -2.78171580     -4.85603512      0.66047832
N       1.32059454      0.03229698     -0.03059754
H       1.92527979     -0.81911414      0.31679199
C       0.00000000      0.00000000      0.00000000
C       3.68764542      0.27293976     -2.30675204
C      -0.72802625     -1.24619388      0.19482777
C       4.85982646     -0.30547089     -2.81218807
H       4.80841021     -0.84213633     -3.77060035
C      -2.57423736      0.89485005     -2.15548525
C       3.74244710      0.92948934     -1.03760792
C      -2.07014303     -1.22801578      0.64540090
H      -2.55762169     -0.26725369      0.87076919
C       0.49916194      4.31449326     -1.04980746
C      -3.82293889      1.01896976     -2.79010554
H      -4.01820944      0.39990526     -3.68026417
C       6.08499214     -0.25860870     -2.12511488
C       0.62872889      4.96378487      0.21820188
C       4.98833337      1.02187021     -0.33786798
C      -1.54666799     -0.01484136     -2.82086796
H      -0.62987804     -0.01745611     -2.20036017
C      -4.81063978      1.92262997     -2.35938346
C      -6.13128624      2.05634729     -3.10405803
H      -6.75202893      2.78248342     -2.53331944
C      -2.32345348      1.68774722     -0.99448851
C      -0.20943258      4.45598794     -3.55587487
H       0.25403405      3.44661148     -3.56143276
C      -3.29482790      2.64325335     -0.56262904
C       0.06408401      5.07446379     -2.18340891
C      -2.02768145     -1.47120459     -2.94747825
H      -2.87795566     -1.55706068     -3.65703360
H      -2.35608324     -1.87844362     -1.97200128
H      -1.20770511     -2.11349417     -3.32810030
C       1.11506566      4.25638852      1.47708085
H       1.01421449      3.16647460      1.31496607
C       7.30139418     -1.00000788     -2.65467171
H       8.12286569     -0.83417842     -1.92271286
C      -0.07102855      7.10268281     -0.79231700
C      -0.39446185      8.58286147     -0.64783866
H      -0.63761230      8.96079053     -1.66587854
C      -2.79115287     -2.41228665      0.82322643
H      -3.82723036     -2.36244210      1.18346101
C      -0.11946845     -2.50006530     -0.09629313
H       0.91079793     -2.55190607     -0.48275874
C      -0.20720046      6.44817466     -2.02403507
H      -0.55043510      7.02871448     -2.89546092
C       2.43912841      0.22635574     -3.17949454
H       1.55521109      0.36872517     -2.52558281
C       0.34486345      6.33676153      0.31141955
H       0.45208809      6.82737837      1.29135604
C       6.12971753      0.43268275     -0.90839960
H       7.07936501      0.45972524     -0.35117382
C      -4.51705025      2.73551096     -1.25426731
H      -5.26476951      3.47613696     -0.92596472
C      -1.15602470      0.56829317     -4.19241185
H      -0.40260893     -0.07496584     -4.68880863
H      -0.72343385      1.58060419     -4.07793188
H      -2.03503919      0.64333857     -4.86566954
C      -2.17308681     -3.65321867      0.53348499
C       2.25172269     -1.12009654     -3.89926548
H       2.99366247     -1.26265183     -4.71273587
H       1.24965771     -1.16565623     -4.37233622
H       2.35434214     -1.95744481     -3.18257671
C      -1.63848526      8.79233870      0.23844884
H      -2.51442779      8.24284562     -0.16206864
H      -1.90336426      9.86857687      0.30199844
H      -1.45778102      8.42866007      1.27224487
C       7.76352104     -0.44936230     -4.01706596
H       8.67454036     -0.97882579     -4.36721159
H       7.99334671      0.63482051     -3.96138314
H       6.97966704     -0.58850976     -4.79184882
C      -1.72616014      4.25844184     -3.75381557
H      -2.15400106      3.60834604     -2.96435623
H      -1.93872055      3.78656263     -4.73553778
H      -2.26284992      5.23022385     -3.71686499
C      -6.89820369      0.72169852     -3.15723091
H      -6.33734265     -0.04358408     -3.73429754
H      -7.88420655      0.85304726     -3.64971387
H      -7.07132811      0.31563755     -2.13968448
C       7.01893741     -2.51582691     -2.71162564
H       6.25902137     -2.74750097     -3.48811187
H       6.61929014     -2.87503691     -1.74300687
H       7.94228077     -3.07812681     -2.96523642
C      -0.83324678     -3.68083145      0.07211196
H      -0.37196609     -4.65285483     -0.15209740
C       0.42535314      5.24674086     -4.71169804
H      -0.03902902      6.24684476     -4.84397890
H       0.29424929      4.69691847     -5.66663964
H       1.51224607      5.39591403     -4.54854495
C       2.61230234      4.54624390      1.69439992
H       3.20677300      4.26990241      0.79938212
H       3.00688577      3.96967092      2.55636394
H       2.78373708      5.62658699      1.88761468
C       6.25842671      2.67517035      1.13054654
H       7.25751037      2.21685278      0.97392422
H       6.27155936      3.15614658      2.13103520
H       6.12908654      3.47052558      0.36726435
C      -4.12999518     -4.89817986      1.11093650
H      -4.23445319     -4.46775467      2.13169478
H      -4.41382515     -5.96639553      1.13744121
H      -4.81063963     -4.35653073      0.41680088
C      -5.90784042      2.63851967     -4.51445920
H      -5.37673203      3.61096467     -4.46716639
H      -6.87465916      2.79520948     -5.03709082
H      -5.29546945      1.95217161     -5.13680242
C       2.47904261      1.40827383     -4.16873342
H       2.55989748      2.37764965     -3.63393009
H       1.56510498      1.43838052     -4.79612223
H       3.36003622      1.32220199     -4.83912397
C       0.81302192      9.38423061     -0.12560295
H       1.09236826      9.06952094      0.90211184
H       0.58036411     10.46898462     -0.08960483
H       1.70155941      9.24210656     -0.77383921
C      -3.05068420      3.61063687      0.59525315
H      -2.02380574      3.41991023      0.97658838
C       5.12896912      1.63364794      1.05520795
H       4.18367371      2.16791146      1.28478522
C       0.28293129      4.58595973      2.72740510
H       0.39416867      5.64332433      3.04713242
H       0.60820305      3.95117364      3.57706195
H      -0.79563051      4.39453965      2.55353163
C      -3.07622777      5.07398950      0.12056982
H      -4.08097591      5.37099445     -0.24810421
H      -2.34682086      5.23950583     -0.69676008
H      -2.80658484      5.75484829      0.95375677
C      -4.01601257      3.35521916      1.76561109
H      -5.07237372      3.52611444      1.46792752
H      -3.79151517      4.03497546      2.61406387
H      -3.93338841      2.31100296      2.13175736
C       5.28344255      0.52070496      2.11059230
H       4.44829794     -0.20501054      2.04675613
H       5.31464758      0.95396417      3.13293419
H       6.21870704     -0.05435350      1.94760801
O       2.90430368     -1.71606769      1.01968276
F       2.18589748     -4.64121227      0.96539232
O       3.00472498     -2.78534072     -1.24998629
O       5.15672631     -2.37752001      0.07124073
S       3.69435033     -2.61421160      0.06569467
F       4.13899149     -5.24085995      0.18599228
C       3.49294465     -4.29882122      0.89651579
F       3.99164993     -4.28126658      2.14371723
105
1Dipp R'=Me @BP86-D3/def2-SVP
P       2.69153372     -1.17698565     -0.52756821
P       0.93917180     -0.18032628     -1.56780820
P       2.44129113      0.41546833      1.08009840
N       0.67216087      0.19203199      1.10844864
C       4.58293568      0.77291070     -1.70089439
C       3.04770903     -0.37170796      2.63603411
C      -0.06776358     -3.26490607     -0.74189874
H       0.43826028     -2.46900607     -0.15927091
C       4.29517070     -0.55122587     -1.24623149
C      -0.02924923     -1.40737700     -2.56059938
C      -0.45144657     -2.68653317     -2.09726527
C      -0.37973013     -0.95773523     -3.87499066
C      -1.23184957     -3.48814763     -2.95604426
H      -1.56343385     -4.47953905     -2.61018236
C       1.35527439     -2.35248580      2.69823818
H       1.20228278     -2.03563323      1.64960964
C       0.00000000      0.00000000      0.00000000
C       2.51474975     -1.53900300      3.26215161
C       0.01284980      0.42836865     -4.38430377
H       0.96862777      0.69635194     -3.88525177
C       5.34017095     -1.53516086     -1.19763911
C       5.89865803      1.07433127     -2.10853391
H       6.12522865      2.09137601     -2.46444055
C       3.55642637      1.89613724     -1.80492117
H       2.61366959      1.54913533     -1.34556597
C      -1.58681234     -3.05283003     -4.23721184
H      -2.19760794     -3.69694575     -4.88929295
C      -1.16032491     -1.79815175     -4.69111427
H      -1.44159551     -1.46260579     -5.69993313
C       0.05459619     -2.07087765      3.47737592
H       0.13827929     -2.43620737      4.52287506
H      -0.80337029     -2.59367306      3.00536588
H      -0.18112795     -0.98976898      3.52219152
C      -1.48268166      0.19140031     -0.01815766
H      -1.95560849     -0.32941217     -0.87128411
H      -1.66423629      1.28814644     -0.08943508
H      -1.92675272     -0.13514938      0.94235640
C       4.16143721      0.31735033      3.22137830
C       3.07747809     -1.96155999      4.48252686
H       2.65973764     -2.84537578      4.98787906
C       6.91995480      0.12068826     -2.06079227
H       7.94122380      0.38596512     -2.37656717
C       0.95522988     -4.40152692     -0.93115786
H       0.51898536     -5.24113418     -1.51202298
H       1.29299839     -4.79627399      0.04697312
H       1.84824853     -4.03643379     -1.47798984
C       6.63842444     -1.17236994     -1.60480088
H       7.44579393     -1.91745072     -1.56041990
C       5.11141151     -2.94019649     -0.63319774
H       4.05653375     -3.21313085     -0.85571583
C       4.15861332     -1.28896141      5.06296937
H       4.58275508     -1.64455540      6.01526707
C      -1.29371532     -3.71225829      0.07307217
H      -2.00776200     -2.87679555      0.21915727
H      -0.98149555     -4.07225577      1.07422302
H      -1.84053317     -4.54302085     -0.41928264
C       4.70122170     -0.16673380      4.42768812
H       5.55854514      0.35241537      4.88063343
C       0.25998423      0.49170428     -5.89897893
H       0.96801812     -0.29482005     -6.23136182
H       0.69043133      1.47763495     -6.16931921
H      -0.67724085      0.37826720     -6.48369412
C       4.83027825      1.51740288      2.55190553
H       4.07472534      1.97734913      1.87910562
C       1.67852023     -3.85686016      2.66445327
H       2.59666586     -4.05750533      2.07644543
H       0.84111902     -4.41917852      2.20402531
H       1.82485737     -4.27565301      3.68118498
C      -1.02673329      1.47511760     -3.93630374
H      -2.02997447      1.23908441     -4.34967894
H      -0.73873811      2.49029945     -4.27986306
H      -1.11360621      1.50526308     -2.83049343
C       5.25703684     -2.92265081      0.90282613
H       6.27557711     -2.59438499      1.19832711
H       5.08123398     -3.93234691      1.32929285
H       4.53557739     -2.22580618      1.37698491
C       3.24496781      2.20423099     -3.28186312
H       4.12444745      2.64326058     -3.79868730
H       2.40478019      2.92458568     -3.36224588
H       2.96568861      1.28216021     -3.83153498
C       3.97223352      3.15878941     -1.03135084
H       4.16421628      2.92251798      0.03361222
H       3.15872576      3.91203171     -1.06623973
H       4.88677701      3.62827661     -1.45054367
C       6.00274729     -4.02124072     -1.26428129
H       5.94989279     -4.00110787     -2.37205729
H       5.67604087     -5.02496526     -0.92305241
H       7.06804322     -3.91341447     -0.97008654
C       6.00323222      1.04533282      1.66939675
H       6.78472488      0.54940529      2.28331226
H       6.46988890      1.90160389      1.14015859
H       5.66882421      0.31959835      0.90136030
C       5.25964937      2.61262391      3.54078357
H       4.41423545      2.91749971      4.18886044
H       5.60560090      3.50773553      2.98409068
H       6.10065680      2.29045278      4.19037311
H       0.09190122      0.61608512      2.00160924
S      -0.80682776      2.72224531      2.62530473
O      -0.68580455      1.22175052      2.98268166
F       1.82372346      2.75520713      3.15645618
F       0.86719479      4.72084078      3.24256130
O      -0.49958275      2.97039533      1.18703909
O      -1.97577198      3.37442867      3.24034495
F       0.56704788      3.28827280      4.86340748
C       0.69883855      3.42167571      3.53538002
112
1Dipp R'=Ph @BP86-D3/def2-SVP
C     1.5621483581     2.596265535     5.8777996369
C     1.3435399068     3.3049708345     7.1473246256
C     1.4668543677     4.7149376159     7.2382641768
H     1.7662265199     5.308522731     6.3612660931
C     1.2283778587     5.3595525087     8.4579088623
H     1.3254948821     6.4543221206     8.5156696102
C     0.8773924739     4.6190860013     9.6018756769
H     0.6914318257     5.1343842549     10.5571376554
C     0.772858653     3.218617161     9.525507073
H     0.5105515581     2.6309266176     10.4182913282
C     0.9998950926     2.5663070185     8.3077049594
H     0.9149412639     1.4707892     8.2547287909
C     2.6092601809     3.5100389242     2.0892164327
C     1.454536088     4.3194269642     1.882143859
C     1.5152171657     5.3411725844     0.9155470504
H     0.6359886093     5.9861577996     0.7637202121
C     2.6662105134     5.5586824596     0.1519434812
H     2.6940221474     6.3760315161     -0.5855182088
C     3.7820857315     4.7369763149     0.3317925581
H     4.6872744029     4.9094773007     -0.2679948963
C     3.7834042045     3.7107196344     1.2928240007
C     0.1286852497     4.1391340353     2.6123485571
H     0.2450456187     3.3314162471     3.3606366878
C     -0.9444192111     3.6657008069     1.6126628807
H     -1.0692882408     4.3912061049     0.7823472052
H     -1.9279644489     3.5431631703     2.1060823661
H     -0.659427133     2.6900490937     1.1667900862
C     -0.281995957     5.4138405247     3.3723569626
H     0.5515836552     5.7711011922     4.0082745159
H     -1.1705372416     5.222166634     4.0090125253
H     -0.5465977049     6.2372340961     2.6764583727
C     5.0265855534     2.8342167991     1.4099510949
H     4.9811422161     2.3300117584     2.398589787
C     4.9977200839     1.7463691981     0.3173665466
H     4.0749335893     1.1313275013     0.3792500486
H     5.8724153058     1.0687874643     0.4082885519
H     5.0228336398     2.2016985481     -0.6955904699
C     6.3376744514     3.6367351799     1.3898219131
H     6.5453899158     4.0737534069     0.3899970298
H     7.1905702074     2.9718648648     1.6390129569
H     6.298862035     4.4554622945     2.1325564605
C     1.5026014688     -0.8335677477     3.0327878313
C     0.4968449596     -1.5384505622     2.2910549415
C     0.6978410787     -2.8992348656     1.9875718877
H     -0.0720088994     -3.4458949437     1.4237073654
C     1.8566338104     -3.5680753929     2.3972786746
H     1.9968216113     -4.6329941952     2.1534586498
C     2.8372997418     -2.8761604993     3.1158433421
H     3.7518364693     -3.4042234966     3.4272283878
C     2.6919876381     -1.5126671659     3.4451517073
C     -0.8262493068     -0.8834626672     1.8844034987
H     -0.6292049541     0.2038421109     1.7622419788
C     -1.8571166446     -1.0268662078     3.0227768747
H     -2.0771735724     -2.0969770564     3.2224696398
H     -2.8105589638     -0.5222726773     2.7615666659
H     -1.4831751863     -0.5821968593     3.9678949422
C     -1.3908235548     -1.3939133284     0.5493406233
H     -0.6339447269     -1.3445384479     -0.2599051437
H     -2.2593430805     -0.7741644651     0.245573104
H     -1.7516216194     -2.4419749003     0.6170593359
C     3.8576441474     -0.8443930403     4.1691674222
H     3.5251409321     0.1528469704     4.5115266454
C     5.0204643048     -0.6078551426     3.1881417009
H     5.4500091943     -1.5688792867     2.8336860739
H     5.8281381993     -0.0216855832     3.6730035547
H     4.679297872     -0.0458731091     2.2980097961
C     4.3199930325     -1.6033354031     5.4236764108
H     3.4918276414     -1.7262627581     6.1487666184
H     5.1285345096     -1.0370578353     5.9297850655
H     4.7217182789     -2.6104729257     5.1855083385
C     -0.4116119172     0.3274280679     6.3107459045
C     -1.5421203231     1.1916114735     6.4010998973
C     -2.7130198668     0.6933436134     7.0093442674
H     -3.5874351764     1.3560624457     7.1031179042
C     -2.8002185927     -0.6257947569     7.4691821442
H     -3.7282031158     -0.9863563527     7.9401598195
C     -1.714406944     -1.4924930298     7.2967583705
H     -1.7970897352     -2.5428914466     7.6160211013
C     -0.5145331164     -1.040968381     6.7158992984
C     -1.6144474349     2.5849643241     5.7877998575
H     -0.6121427229     2.8431836458     5.3924966134
C     -2.0160395075     3.6754659069     6.7963995367
H     -3.0632974605     3.542875289     7.1411108466
H     -1.9467571216     4.6769397378     6.3248552295
H     -1.3615409299     3.6718067355     7.6887906036
C     -2.5758743565     2.5557450749     4.5841594995
H     -2.2173917054     1.849766874     3.8096597385
H     -2.6573168114     3.5629203826     4.1287231048
H     -3.5945890228     2.2411800058     4.8921975953
C     0.6283338838     -2.0380964554     6.5321318435
H     1.39125456     -1.5551181864     5.8838387634
C     0.1877997145     -3.3080092321     5.7859705156
H     -0.5350221978     -3.9122021527     6.3737708839
H     1.0687770936     -3.9478609399     5.5755216139
H     -0.2793398828     -3.0539202594     4.8138408491
C     1.3108646722     -2.3499604327     7.8752107878
H     1.7164601305     -1.4262219487     8.3378629861
H     2.1511661878     -3.0616222222     7.7362881179
H     0.5954822205     -2.8031361027     8.5936762113
N     2.168704121     3.1669933918     4.8560605417
P     2.8300449711     2.2713750313     3.4411600755
P     0.9893515772     0.9072712318     3.4784096759
P     1.2830772074     0.7769248975     5.7092054563
H     2.4767138733     4.2191501231     4.8652266609
C     5.1150695911     6.4222371915     5.7094660875
F     4.7209811567     5.7807105751     6.8320007863
F     6.455113696     6.3654526837     5.6332250589
F     4.7402914946     7.7104447256     5.8038188581
O     4.8425645188     4.1985691076     4.2576743392
O     2.8437195416     5.6727912474     4.5590855928
O     4.7278320903     6.4472859207     3.0453992269
S     4.33407687     5.6070666591     4.1947567449
85
1Mes R'=Ph @BP86-D3/def2-SVP
P      -1.49465088      0.12488872     -0.22915310
P       0.09022589     -0.28930447      1.30109925
P      -0.12277325     -0.07970330     -1.98387865
N       1.49465088     -0.12488872      0.22915310
C      -1.85238271     -2.79734655     -0.37791174
C       0.23107106      1.13097120      2.44617546
C       2.73011824     -0.31742729     -1.86404090
C       0.58904711      2.67029800     -2.81690564
C      -2.40866987     -1.49516427     -0.19806794
C       1.49465088     -0.12488872     -1.08847314
C      -3.81021431     -1.35324161      0.03152563
C       0.10818997      2.50430351      2.08643043
C      -4.62228012     -2.50447259      0.05686086
H      -5.70385038     -2.38482601      0.23510887
C      -1.57424211      1.67210512     -3.48252540
C       2.65324020     -0.59149119     -3.25332525
H       1.66607782     -0.71912443     -3.72675404
C      -2.70993971     -3.91214759     -0.34222785
H      -2.27223132     -4.91488486     -0.48233114
C      -0.38046178     -3.03991319     -0.60454735
H      -0.04542367     -2.62503357     -1.57875697
H      -0.15295015     -4.12328874     -0.60402187
H       0.23487460     -2.56957188      0.19130882
C       0.43840831      0.75855834      3.81207347
C      -0.31769123      1.57074514     -2.79935886
C      -4.09678261     -3.79342275     -0.13088193
C       5.07792743     -0.56143787     -3.41418051
H       5.99461163     -0.65152476     -4.01781363
C       4.00488953     -0.18387393     -1.25994911
H       4.09068397      0.04337909     -0.19037589
C      -1.91130005      2.87272915     -4.12735659
H      -2.88493387      2.93900650     -4.64121835
C       3.81780661     -0.70984249     -4.02172661
H       3.74208723     -0.92306944     -5.09897375
C      -1.04682916      3.98328367     -4.13499976
C       0.46061691      1.76483062      4.78839400
H       0.63928880      1.47902745      5.83771208
C       0.18879128      3.84955847     -3.48335707
H       0.88921746      4.70097779     -3.48751919
C      -2.57156302      0.53427454     -3.50970080
H      -2.09340728     -0.43724723     -3.75748854
H      -3.37137886      0.72997688     -4.25048604
H      -3.06079377      0.39098361     -2.52125292
C       5.16451984     -0.30006049     -2.03395060
H       6.14404486     -0.17405109     -1.54931366
C       0.75002182     -0.66191467      4.22313734
H       0.03631307     -1.40272193      3.80865726
H       0.75544622     -0.75909932      5.32633879
H       1.76173647     -0.92954726      3.84802858
C       0.06894009      2.98714310      0.66476514
H       1.11893645      3.08030134      0.31940283
H      -0.41319572      3.98069654      0.58568973
H      -0.46179807      2.30301105     -0.02502895
C       0.13638025      3.46716468      3.11036387
H       0.04912233      4.53041951      2.83201751
C      -4.46492358     -0.00589159      0.26610337
H      -4.03610961      0.51576488      1.14679027
H      -5.55252803     -0.12820966      0.43741256
H      -4.33007688      0.68214347     -0.59487684
C       0.31363665      3.12435982      4.46103124
C       1.97051717      2.66612636     -2.21482626
H       2.03058044      2.19038874     -1.21921176
H       2.34142624      3.70199614     -2.09482476
H       2.69139992      2.13100781     -2.86770014
C      -4.97869763     -5.01844432     -0.09729698
H      -4.68267102     -5.70224015      0.72681312
H      -4.89613421     -5.59930706     -1.04040187
H      -6.04415757     -4.75263166      0.04820349
C       0.42898390      4.18868187      5.52211102
H      -0.10508777      5.11712679      5.23692104
H       1.49922505      4.45230499      5.67054546
H       0.03760445      3.84096493      6.49950063
C      -1.44780554      5.27322892     -4.80889788
H      -1.88067497      5.08863757     -5.81405343
H      -0.58630266      5.96012376     -4.92402486
H      -2.22385950      5.80579267     -4.21694846
H       2.40913969     -0.12488872      0.83897259
S       3.63073044      1.60670235      2.11056876
O       3.38673055      0.09204648      1.99576414
F       5.93559234      2.95227716      2.09126374
F       6.04025713      1.03731887      3.13789473
F       6.00623032      1.08801751      0.95282474
O       3.27419515      2.19642147      3.41736875
O       3.22093884      2.32741833      0.86484669
C       5.52197430      1.67398641      2.07548560
57
1tBu R'=Me @BP86-D3/def2-SVP
S     5.3779799651     2.8776354708     3.6533332393
O     4.0599702488     3.4238433711     4.0860527031
O     5.4502330854     1.9605101728     2.504480957
O     6.2218884311     2.4065514231     4.8651811325
F     5.7748534495     5.0166220755     2.0850117741
F     7.619737382     4.1209823018     2.8396874352
F     6.3634185802     5.3159364023     4.1714536318
C     6.3450275301     4.4245557137     3.143172618
N     5.6112063269     3.9390457426     6.7967910505
H     5.8533900687     3.2070445172     5.9440222491
P     3.896831132     4.3138650947     7.0365892548
P     4.1774578983     5.6530434438     8.8318205238
P     6.3475136212     5.9934306535     8.4514325175
C     3.3089091767     2.6601838903     7.7816359143
C     4.1576793734     2.1971768045     8.9704774518
H     4.1235737317     2.9308246567     9.8024166814
H     5.2163874257     2.0413998823     8.6808756933
H     3.7693099253     1.2295002589     9.3565913793
C     3.3320157367     1.61551817     6.6475440538
H     4.364018936     1.3937600565     6.3095636541
H     2.7710652445     1.9589408512     5.756365049
H     2.8785683669     0.670462531     7.0172775949
C     1.8614529498     2.950713871     8.225350089
H     1.4049321475     2.0230465686     8.6319795714
H     1.2332012141     3.2920401255     7.3762316932
H     1.8226215918     3.7217797503     9.0247570754
C     3.4829264636     7.2681768265     8.0365198855
C     1.9619060142     7.045278712     7.9390184935
H     1.4682747824     7.9690798647     7.5670050477
H     1.5171616641     6.7930760451     8.9247542861
H     1.7178588644     6.2290301564     7.2262073393
C     4.0705883978     7.5838134396     6.6526600749
H     3.8851275095     6.7652583734     5.92567349
H     5.1655763613     7.7571033515     6.7063749925
H     3.6024803799     8.5073006715     6.2469647813
C     3.8035118391     8.4001114359     9.0288216088
H     3.359773257     9.3546664265     8.6711992341
H     4.8994823592     8.5560753179     9.1213595054
H     3.3962067239     8.1904751877     10.0401097894
C     7.2246374467     5.5129105523     10.0913278686
C     6.9626781019     4.0604415186     10.5068829357
H     7.4657060628     3.8450939893     11.4750432881
H     7.3464168106     3.3353353113     9.7606694209
H     5.8789884702     3.8726989203     10.6394255529
C     8.730829832     5.7880258819     9.9169608184
H     9.2455905251     5.6511010175     10.8925713584
H     8.9197947115     6.8264460868     9.5751009629
H     9.2070876325     5.0962374222     9.195082507
C     6.6403812369     6.4820234337     11.1383835614
H     5.5493659872     6.3274456002     11.2724637802
H     6.8098977158     7.5426789424     10.8584628066
H     7.1329114982     6.3050123539     12.1186109434
C     6.6304196895     4.5675134782     7.3237884339
C     8.0164351331     4.202780588     6.8657276685
H     8.554626497     3.6730209357     7.6806103433
H     8.6000276827     5.1124584009     6.6231787535
H     7.9718358104     3.5368799582     5.9819464805
64
1tBu R'=Ph @BP86-D3/def2-SVP
P      -1.10015219     -0.03152016     -1.47120310
P       1.77493673      1.56493777     -1.39864908
P       0.37354951      0.73946044     -2.95448533
N       1.15996276      0.62249806     -0.02354245
C       0.00000000      0.00000000      0.00000000
C      -0.50862038      2.37784945     -3.45469620
C       0.36096095     -1.47964129      1.98690816
H       1.39311098     -1.66370540      1.65301391
C      -0.49034200     -0.64025341      1.23284098
C       3.43644710      0.71252896     -1.76860498
C      -1.23591937     -1.90615122     -1.89461382
C      -0.11711835     -2.09381971      3.15187107
H       0.56921960     -2.71498426      3.74484413
C      -1.68317538      1.95648483     -4.35654534
H      -1.34266241      1.34771495     -5.22018046
H      -2.19724067      2.85819880     -4.75461484
H      -2.43450406      1.36584218     -3.79052727
C       0.53529777      3.17400327     -4.26015662
H       1.38986784      3.48200269     -3.62087693
H       0.07329993      4.09959194     -4.66683224
H       0.93419937      2.58704937     -5.11388907
C      -1.83044229     -0.43972913      1.64999165
H      -2.48729252      0.22021617      1.06238605
C      -1.44256585     -1.88498048      3.56787443
H      -1.81160364     -2.36366315      4.48830392
C      -1.83120358     -1.92302624     -3.31670946
H      -2.82091425     -1.42191238     -3.35590325
H      -1.96872876     -2.97614430     -3.64305963
H      -1.15861402     -1.42878516     -4.04906796
C       4.43644690      1.28556448     -0.74704189
H       4.50278383      2.39130211     -0.81118965
H       5.44603468      0.86637645     -0.94514111
H       4.16388735      1.00781691      0.28586667
C      -2.29832291     -1.05683017      2.81636757
H      -3.33391916     -0.88469142      3.14776018
C       0.12551991     -2.61004898     -1.87220724
H       0.82304983     -2.15689195     -2.60477368
H      -0.00012255     -3.68074117     -2.14447903
H       0.59823998     -2.56951471     -0.87032878
C      -1.01407598      3.20490174     -2.26457069
H      -1.76658463      2.64499171     -1.67092467
H      -1.49763530      4.13721416     -2.63023267
H      -0.18294588      3.49772722     -1.58933608
C      -2.21446346     -2.57124426     -0.90949332
H      -1.79380006     -2.64700244      0.11105099
H      -2.43087036     -3.60278939     -1.26259929
H      -3.17753407     -2.02400825     -0.84826180
C       3.37146872     -0.81456143     -1.67471614
H       3.15218932     -1.14396156     -0.63954986
H       4.35919867     -1.24203376     -1.95308276
H       2.61710547     -1.23151034     -2.37167594
C       3.79261889      1.17383537     -3.19510609
H       3.09261090      0.75985861     -3.95150605
H       4.81393731      0.81612112     -3.44618885
H       3.79619322      2.28115879     -3.28796914
H       1.72006858      0.76632972      0.95600064
S       3.20329609     -0.12208042      2.76599502
F       5.41475835      1.35520515      2.32793115
F       4.48603802      1.66774469      4.28009851
O       2.40631309      1.05447449      2.17946086
F       5.61444247     -0.16208351      3.88634310
O       3.65014169     -1.07944304      1.70508284
O       2.62978132     -0.69388756      4.00505070
C       4.78049655      0.74505501      3.35072677
123
2Tipp R'=Me @BP86-D3/def2-SVP
P      -1.32809067      1.70594542     -1.58742191
P      -2.67461392      1.45564635      0.27188372
P      -1.55886816     -0.30222294      1.00516463
N       0.02632999      0.77411983     -1.02983665
C       0.00000000      0.00000000      0.00000000
C       1.19982480     -0.83077340      0.38210387
H       1.39683634     -0.74404050      1.47089989
H       2.08889144     -0.50587243     -0.19081929
H       1.00851959     -1.90460174      0.17058025
C      -0.69207457      3.44512128     -1.31078437
C       0.68497314      3.79631443     -1.39882920
C       1.07455862      5.08606812     -0.97802645
H       2.14575520      5.34860134     -0.99805164
C       0.15515850      6.05668930     -0.55649265
C      -1.21331770      5.74176775     -0.65942221
H      -1.95946985      6.51458375     -0.42442614
C      -1.65811772      4.46924402     -1.05484875
C       1.75560585      2.91705474     -2.05242388
H       1.27389950      1.97812846     -2.37906579
C       2.31124683      3.61828679     -3.30959116
H       1.49449729      3.89323187     -4.00820486
H       3.01279327      2.94606053     -3.84744183
H       2.86469006      4.54777153     -3.05834539
C       2.88084183      2.51516637     -1.08660422
H       3.40999889      3.40039561     -0.67348217
H       3.63494823      1.88675195     -1.60572197
H       2.47533247      1.93508781     -0.23621036
C       0.62606076      7.39471378     -0.00410168
H       1.71744559      7.46238089     -0.21254916
C       0.44062282      7.43500520      1.52716440
H      -0.63469826      7.36118982      1.79562778
H       0.83448777      8.38164710      1.95407689
H       0.96389963      6.58849640      2.01660597
C      -0.05563096      8.59534179     -0.68417421
H       0.07536932      8.56334851     -1.78512989
H       0.36813733      9.55160871     -0.31235893
H      -1.14601456      8.61628592     -0.47448970
C      -3.14492968      4.25280815     -1.33885244
H      -3.40326537      3.20120353     -1.08792710
C      -3.40835045      4.41548051     -2.85101911
H      -3.16775600      5.44798621     -3.18163380
H      -4.47329963      4.21044437     -3.08796287
H      -2.78377758      3.71443991     -3.44155178
C      -4.08648193      5.13090027     -0.50491410
H      -3.86205849      5.04790864      0.57787208
H      -5.13840526      4.81945353     -0.66437677
H      -4.01780395      6.20195998     -0.78931654
C      -4.21897177      0.66492712     -0.41117317
C      -4.27538521     -0.36466756     -1.39562713
C      -5.53357549     -0.80215650     -1.85121868
H      -5.56734942     -1.59336750     -2.61800015
C      -6.73926555     -0.27527192     -1.36045675
C      -6.66601973      0.70668730     -0.35840625
H      -7.60590835      1.10555495      0.05310423
C      -5.43731866      1.18358654      0.13432067
C      -3.04817197     -1.07619585     -1.95759023
H      -2.14893377     -0.59962035     -1.52096249
C      -3.01819059     -2.55166417     -1.51434501
H      -3.04601196     -2.62826637     -0.40872355
H      -2.08908424     -3.04469023     -1.87039510
H      -3.88124351     -3.11770468     -1.92431243
C      -2.93315123     -0.93017293     -3.48458659
H      -3.78115211     -1.42042423     -4.00797792
H      -1.99563371     -1.39975490     -3.84893723
H      -2.91473254      0.13898044     -3.77592750
C      -8.08419465     -0.75913362     -1.88643293
H      -8.86860013     -0.20249287     -1.32633903
C      -8.25354470     -0.42857142     -3.38225020
H      -8.12892239      0.65736584     -3.57027368
H      -9.25876448     -0.73043749     -3.74476971
H      -7.49979833     -0.96370306     -3.99793250
C      -8.29294016     -2.26153166     -1.61455012
H      -7.54507635     -2.87578241     -2.15942112
H      -9.30043749     -2.58874269     -1.94739745
H      -8.19291321     -2.49223751     -0.53428667
C      -5.42487093      2.17467192      1.30121006
H      -4.57513953      2.86888404      1.12594327
C      -6.69636023      3.02481837      1.42837360
H      -6.95549449      3.52342370      0.47180574
H      -6.55026304      3.81292242      2.19540322
H      -7.57399918      2.42256435      1.74576633
C      -5.12215605      1.43051921      2.61958373
H      -5.90088487      0.66674499      2.82814036
H      -5.08676681      2.13746596      3.47499081
H      -4.14140433      0.91216024      2.57362238
C      -1.07594493      0.13599405      2.74606728
C      -1.40339352     -0.84327441      3.73683002
C      -1.06876596     -0.59282362      5.08039511
H      -1.31126920     -1.34486091      5.84721147
C      -0.43605430      0.59481197      5.48398432
C      -0.15145852      1.55540926      4.49949112
H       0.32430964      2.50371572      4.79768353
C      -0.45989622      1.36122713      3.13984165
C      -2.07656529     -2.16649456      3.36482519
H      -2.73259087     -1.95469397      2.49123385
C      -2.96529762     -2.74995046      4.47385089
H      -2.37312769     -3.11714155      5.33880636
H      -3.53777056     -3.61672663      4.08398647
H      -3.69111125     -2.00074855      4.85092948
C      -1.02503212     -3.19098362      2.89527862
H      -0.46448018     -2.80716039      2.01819351
H      -1.50397734     -4.14840307      2.60067628
H      -0.29110012     -3.40147226      3.70192912
C      -0.08796115      0.83903408      6.94634208
H      -0.40337845     -0.06780441      7.50924410
C      -0.86897021      2.03911166      7.51682990
H      -0.58927381      2.98122277      6.99946028
H      -0.65531070      2.17387163      8.59805080
H      -1.96262393      1.90156055      7.39399445
C       1.43069038      1.00926509      7.14485899
H       1.98805288      0.13278853      6.75580812
H       1.67911781      1.12842670      8.22042694
H       1.80626220      1.90884726      6.61274846
C      -0.15110674      2.50807469      2.18295940
H      -0.37635702      2.17637465      1.15207535
C      -1.05242810      3.72357551      2.47112345
H      -2.12211230      3.43935035      2.41421602
H      -0.87218197      4.51797314      1.71970965
H      -0.85333274      4.14318675      3.48014881
C       1.33519584      2.90285704      2.20732607
H       1.63174298      3.32598747      3.19046182
H       1.53335092      3.67079533      1.43288493
H       1.99060313      2.03124311      2.00580956
130
2Tipp R'=Ph @BP86-D3/def2-SVP
C       0.00000000      0.00000000      0.00000000
C       0.99544934     -0.35010352      1.04055278
C       0.60456376     -0.80042020      2.32286944
H      -0.46171177     -0.95117214      2.54898504
C       1.56461332     -1.04201159      3.31647152
H       1.24422891     -1.38764664      4.31155325
C       2.92882501     -0.83884065      3.04426425
H       3.68135894     -1.02198592      3.82732938
C       3.32963705     -0.40392670      1.76607170
H       4.39791782     -0.25004748      1.54642291
C       2.37378148     -0.16595547      0.77155133
H       2.66386028      0.16877053     -0.23470357
C      -2.22989444      0.89938714      1.87142054
C      -3.22920707      0.37010257      2.74490442
C      -3.69983847      2.80353949     -4.73784294
H      -4.02631880      3.33854675     -3.82441377
H      -4.48078154      2.05891130     -4.99365138
H      -3.65621154      3.53932135     -5.56837846
C      -3.74959385      1.19455370      3.76030291
H      -4.53167872      0.80064768      4.42810175
C      -3.31475057      2.51723911      3.94437100
C      -2.31268431      3.00726635      3.08891759
H      -1.94952095      4.03909253      3.22273184
C      -1.75934296      2.23334875      2.05344475
C      -3.79639255     -1.04028866      2.55978900
H      -2.98749543     -1.65543969      2.10667672
C      -4.96317256     -1.02882783      1.55019575
H      -5.79055642     -0.38367193      1.91329475
H      -5.36257568     -2.05305577      1.39586734
H      -4.64533827     -0.64089430      0.56103079
C      -4.20707072     -1.71883772      3.87628981
H      -5.10460840     -1.24652649      4.32874505
H      -3.39091037     -1.68460195      4.62706197
H      -4.46178254     -2.78295798      3.69227721
C      -3.92930668      3.40006660      5.02202413
C      -4.72159771      4.56347275      4.39264173
H      -5.22120380      5.17434256      5.17384451
H      -5.49828508      4.18780234      3.69560784
H      -4.05134621      5.23556974      3.81595396
C      -2.87271562      3.91096402      6.01973313
H      -2.31704555      3.07023431      6.48298183
H      -3.34742597      4.50169899      6.83111693
H      -2.13076016      4.56848985      5.51922793
C      -0.67038380      2.87039132      1.19666564
H      -0.43556214      2.17233856      0.37304321
C      -1.13012966      4.18152792      0.53484665
H      -2.04915661      4.01173262     -0.06125634
H      -0.34969670      4.55727040     -0.15857776
H      -1.33437870      4.97668622      1.28283743
C       0.62015025      3.05401214      2.01943019
H       0.46782002      3.77984703      2.84643721
H       1.44109049      3.43549649      1.37985240
H       0.95112189      2.09505813      2.46548795
C      -3.97052681      0.34096349     -1.86217006
C      -5.18088618      1.11046136     -1.84063865
C      -6.37262332      0.51655695     -2.28840474
H      -7.30128503      1.10583246     -2.26623267
C      -6.41778165     -0.80883468     -2.75975215
C      -5.22349373     -1.54394751     -2.76857857
H      -5.24841614     -2.58480604     -3.13246889
C      -3.99894675     -1.00510341     -2.32577838
C      -5.21607738      2.53770489     -1.28236284
C      -6.34438169      3.40645468     -1.85845059
H      -6.35431530      3.38774759     -2.96751163
H      -6.21403122      4.45914508     -1.53354556
H      -7.34546886      3.08148658     -1.50355361
C      -5.27001936      2.52018521      0.25974506
H      -6.18106511      1.99502127      0.61573390
H      -5.28106062      3.55342914      0.66498387
H      -4.39044276      2.00452447      0.69542632
C      -7.72411749     -1.42774772     -3.23823531
H      -7.48980646     -2.46656674     -3.56169334
C      -8.29342752     -0.67498144     -4.45642326
H      -8.55771759      0.37126448     -4.19367534
H      -9.21391668     -1.16832115     -4.83342963
H      -7.55700400     -0.63673996     -5.28497028
C      -8.75534776     -1.51476442     -2.09607702
H      -9.04009884     -0.50353135     -1.73571298
H      -8.34877425     -2.07645214     -1.23044397
H      -9.68232782     -2.02297467     -2.43562805
C      -2.77359719     -1.91210041     -2.37167103
H      -1.92733922     -1.36220190     -1.91458262
C      -2.36652875     -2.22703005     -3.82211952
H      -3.16394896     -2.78607901     -4.35615014
H      -1.44282906     -2.84213210     -3.84341512
H      -2.16286127     -1.29377486     -4.38501581
C      -2.97092435     -3.18337187     -1.52741060
H      -3.21715201     -2.91889247     -0.47923991
H      -2.04077488     -3.78903015     -1.51878035
H      -3.78641796     -3.82366095     -1.92495359
C      -0.30048742      2.47482251     -2.98684306
C       0.77938911      3.30075693     -2.56130581
C       0.80201329      4.64317301     -2.99471964
H       1.61941825      5.29901223     -2.65991234
C      -0.17779577      5.18989577     -3.83767384
C      -1.19844582      4.33832792     -4.29427468
H      -1.96292642      4.73207299     -4.98133156
C      -1.27212579      2.99292435     -3.89939722
C       1.94277622      2.77132749     -1.72578196
H       1.50932659      2.13203452     -0.92969927
C       2.83359376      1.85879796     -2.59351157
H       2.26002110      1.00145828     -2.99690797
H       3.67768518      1.44942126     -1.99852713
H       3.26046646      2.42668916     -3.44727092
C       2.79066028      3.85447771     -1.04449864
H       3.38443479      4.44489503     -1.77442398
H       3.51084918      3.38093801     -0.34616087
H       2.16962557      4.56354949     -0.45999738
C      -0.13875274      6.65987338     -4.23273877
H       0.79712891      7.08393551     -3.80466431
C      -0.08119796      6.84751639     -5.76051415
H       0.78223836      6.30751207     -6.19994653
H       0.01093208      7.92202344     -6.02456577
H      -1.00168978      6.46343113     -6.24913106
C      -1.32503963      7.42700590     -3.61486610
H      -2.29202114      7.04628433     -4.00713168
H      -1.26734013      8.51033848     -3.85231354
H      -1.34435271      7.31350467     -2.51173566
C      -2.35256746      2.09960283     -4.51743597
H      -2.56433490      1.26208199     -3.81907432
C      -1.82244961      1.45830042     -5.81562909
H      -1.58400570      2.23796421     -6.56955080
H      -2.57675651      0.77042288     -6.25204863
H      -0.89734244      0.87854822     -5.62003303
N       0.40049514      0.33879380     -1.18882852
P      -0.66780094      0.71184845     -2.48731778
P      -2.48925928      1.23775196     -1.18897244
P      -1.83079292     -0.17220005      0.40430923
H      -4.25010033      3.01430512     -1.56135500
H      -4.64990652      2.76689769      5.58643409
48
2tBu R'=Me @BP86-D3/def2-SVP
P     2.2210987359     1.6833224021     1.1932335047
P     3.2875453258     3.2503401754     2.4521256822
P     4.795224811     1.7787478157     3.1672262324
N     2.7836798266     0.245168356     1.9653683893
C     3.8016854767     0.2245749045     2.7576746616
C     4.3111540504     -1.0981454702     3.2850004918
H     4.1031215014     -1.1923931881     4.3724139488
H     5.4091980176     -1.1891957089     3.1550536426
H     3.8014763292     -1.9269368095     2.7574639014
C     0.42956333     1.7335398347     1.847477385
C     -0.3011386438     0.5610629814     1.1637612933
H     0.1512927556     -0.4094164458     1.4512911224
H     -0.2594015428     0.6450179677     0.0575772801
H     -1.3712958073     0.5524279215     1.4667331089
C     0.3533400852     1.6044813642     3.3726992626
H     -0.7078645414     1.599827987     3.706974751
H     0.8613801651     2.4567363878     3.8690337609
H     0.8280518542     0.6654655584     3.721538873
C     -0.1481918764     3.0830541254     1.386369508
H     -1.2182318444     3.1581206941     1.6784972742
H     -0.0877937087     3.2007001136     0.2836961425
H     0.3899771043     3.9342405771     1.8555232316
C     4.2932653402     4.1193652894     1.0551870573
C     5.0410979042     3.1516860412     0.1269135685
H     5.5935975079     3.7225840734     -0.6522471934
H     4.3398031754     2.4622988689     -0.3880322285
H     5.7783391303     2.5427048746     0.6906507591
C     5.2898350332     5.0551643579     1.7631529095
H     6.0314770147     4.475738212     2.352476486
H     4.7753262597     5.7574770839     2.4522625674
H     5.84881519     5.6568200448     1.012638159
C     3.2599549581     4.9369756762     0.2575191525
H     3.7718509123     5.5423273565     -0.5224865442
H     2.6926469494     5.6320098558     0.9120969625
H     2.5320117957     4.2735482004     -0.2560582988
C     4.6870826135     1.9392863669     5.0826872153
C     3.2878823866     1.6426157496     5.6360696485
H     3.2776616259     1.7614598777     6.7424842318
H     2.9557489758     0.6103299502     5.4039824197
H     2.539647369     2.3421364568     5.213364521
C     5.7417390832     0.9945342589     5.6924457027
H     5.8013131349     1.1605357445     6.7905344093
H     6.7485748573     1.1811273895     5.2645224433
H     5.4959491858     -0.0736846364     5.5339296885
C     5.0778874768     3.3980104919     5.3919164079
H     4.3479126194     4.1126936194     4.9579851369
H     6.0834531018     3.6465507982     4.9923868167
H     5.0990449949     3.5533904539     6.4929345531
55
2tBu R'=Ph @BP86-D3/def2-SVP
P       0.53261605     -2.57706190      0.31846439
P      -1.38175959     -2.59991019     -0.90788152
P      -1.26254194     -0.42111445     -1.34548128
N       0.62877034     -0.90340884      0.68393165
C       0.29667213      1.43636360      0.23764399
C       0.23274297      2.38487405     -0.80860014
H      -0.03368898      2.04696713     -1.82264308
C       0.66710826      1.86881899      1.53306349
H       0.72894380      1.11871843      2.33576010
C       0.00000000      0.00000000      0.00000000
C      -0.66670311     -3.31051702     -2.55141499
C      -0.23697664     -4.79501119      1.75970813
H      -0.46599894     -5.30537526      2.72038763
H       0.63420250     -5.30877179      1.30112209
H      -1.11180427     -4.93115736      1.08869758
C       0.94076991      3.22063575      1.77813398
H       1.21404183      3.54843302      2.79359357
C      -2.92451057      0.23869852     -0.61670409
C       0.86943811      4.15948931      0.73088099
H       1.08810383      5.22129963      0.92497548
C      -4.02349638     -0.47614149     -1.42745888
H      -3.99111127     -1.57536030     -1.27694613
H      -3.92676254     -0.27354959     -2.51483341
H      -5.02221342     -0.11361490     -1.09918316
C       0.52251522      3.73613895     -0.56358596
H       0.47805930      4.46290053     -1.38975713
C      -3.07942380     -0.06502441      0.87754223
H      -2.27952005      0.41407514      1.47805054
H      -3.04887471     -1.15567896      1.06777264
H      -4.05712136      0.31721464      1.24665007
C       0.04859005     -3.30390756      2.01190861
C      -1.78613932     -3.16866693     -3.59883486
H      -2.01478981     -2.09992532     -3.79516743
H      -2.72236808     -3.66584202     -3.26864856
H      -1.47092024     -3.63138494     -4.56019690
C      -0.37874773     -4.79634032     -2.26684372
H      -0.04173228     -5.30451723     -3.19689865
H      -1.28154855     -5.32606109     -1.89580188
H       0.42656269     -4.91242919     -1.51060550
C      -1.17326027     -2.61605899      2.62957848
H      -1.39134494     -3.04620026      3.63229321
H      -2.07249929     -2.76042185      1.99650418
H      -1.00465358     -1.52729288      2.75077567
C       1.28703343     -3.12716979      2.91266149
H       1.52816593     -2.05383713      3.05055041
H       2.17979611     -3.62581886      2.48079774
H       1.09443003     -3.57401704      3.91276071
C      -3.01081329      1.75578319     -0.86913942
H      -4.03170424      2.11142944     -0.60775776
H      -2.82746316      2.00666176     -1.93458912
H      -2.28928639      2.32415764     -0.25154143
C       0.60702583     -2.60178340     -3.03407040
H       1.42095110     -2.67669976     -2.28274828
H       0.41678202     -1.52716266     -3.23708945
H       0.96855650     -3.06827561     -3.97740717