Electronic supplementary information

Electronic supplementary information: cartesian coordinates for

complexes and transition states in xyz format

On the Mechanism of Olefin Polymerisation with Titanium

b-Diketonato Complexes. A Model Density Functional Study

Michael Bühl, Frank T. Mauschick

Ti 0.0804364389 0.2349456271 -0.1383228144

O 1.3860064904 -0.8455805378 -1.1224007794

O -1.2047105509 -0.7200659205 -1.2761964384

O -1.1760942417 0.0495188852 1.3624319905

O 1.3900001772 0.424222431 1.3118787017

C 1.3020754367 -1.7876114363 -2.0151944455

C 0.0902749824 -2.2693307971 -2.5315938206

C -1.1225269653 -1.6710253847 -2.1562774629

C -1.0408548892 -0.0775189847 2.648695329

C 0.1937093791 -0.0305163244 3.314398993

C 1.3634907469 0.271256783 2.6011803097

C 0.0328609094 2.1075116501 -0.9486561889

C -1.2015993191 2.9152677725 -0.5237212397

H 0.0760289536 1.9417096151 -2.0451293255

H 0.9886588974 2.5738550022 -0.6301301504

H -1.2089036596 3.1272985677 0.5592692982

H -1.2075988938 3.8912989784 -1.046736592

H -2.1446184504 2.403561969 -0.7848812122

H 2.2681850299 -2.1808529375 -2.370679234

H 0.0968571263 -3.0626640392 -3.2820009874

H -2.0755008938 -1.9705959097 -2.6217768345

H -1.9829408174 -0.1957493862 3.2082240647

H 0.2298046288 -0.1379067419 4.4005269428

H 2.3242297368 0.4282825514 3.1177193077

Ti 0.0423054626 0.086632496 0.1411794339

O 1.2735373531 -1.4828742501 0.3573652117

O 1.6089518626 0.9051434604 -0.7164308059

O -0.8417107312 -1.2504802897 -1.0323255216

O -1.7927575647 0.1539123391 0.9713273335

C 2.5194579849 -1.6712322989 0.1090492112

C 3.3676871709 -0.6889149174 -0.4527599766

C 2.8638681871 0.5512237616 -0.8399211831

C -2.0175785057 -1.784650594 -1.0985246216

C -3.0777478706 -1.4519117531 -0.2392188459

C -2.9069588972 -0.4740427554 0.751313927

C 0.6423762672 0.3006351797 2.1889582537

C 0.2994943287 1.7517033957 2.0579339995

H 1.7118245709 0.0690713423 2.2828724088

H 0.0193201421 -0.3030695407 2.8597347728

H -0.028313755 2.03872977 0.9946151655

H -0.5748978094 2.0508924409 2.6562968821

H 1.1598887388 2.4220558498 2.2210108829

H 2.9101607508 -2.6717050899 0.3603192647

H 4.4223879481 -0.919638571 -0.6192152715

H 3.5185488249 1.3068792394 -1.3026563753

H -2.1533110593 -2.5270048707 -1.9026409523

H -4.0471778565 -1.9405439897 -0.3594353752

H -3.7496180463 -0.1864167792 1.402549935

C -0.9082142154 2.5707452576 -1.0163768033

C -1.1120713232 1.5303438869 -1.8637318302

H 0.0256943559 3.1429843255 -1.0340474897

H -1.7060561216 2.9338048307 -0.3581165539

H -2.0869441378 1.0338295535 -1.9255527439

H -0.358272842 1.2352115229 -2.6015046213

Ti -0.1217038637 0.2049829901 -0.0181606502

O -0.1489535157 -0.4962344632 1.8290100963

O 1.845407545 0.2555887953 0.3130629931

O -0.1175447427 -1.7124242182 -0.7430338766

O -2.0341080021 0.0507882294 -0.3614327943

C 0.7549825961 -0.8712308517 2.6790171179

C 2.1355362354 -0.7694976255 2.444196516

C 2.6142206008 -0.1838825181 1.2634190604

C -1.0606736508 -2.5160238199 -1.083076713

C -2.4278408584 -2.1545007531 -1.1559704607

C -2.8508432094 -0.8821857199 -0.7774263519

C -0.383562676 2.3049341911 0.0904814008

C 0.612597159 3.4156870535 0.3651675007

H -0.7339288053 1.8349717661 1.0696836867

H -1.2939235644 2.6516568886 -0.4249475148

H 1.5444073593 3.0484471756 0.8265559565

H 0.8715363788 3.9535611803 -0.5635721296

H 0.1706738425 4.1685668187 1.0478064791

H 0.3693510791 -1.2681299197 3.6324996025

H 2.8398915273 -1.1057283491 3.208209659

H 3.6970022404 -0.0522169766 1.1014735503

H -0.7489474305 -3.5475886336 -1.3237061562

H -3.1626007371 -2.8953125047 -1.4792261995

H -3.9161074767 -0.6026996322 -0.799099647

C 0.6561077645 1.570293682 -2.1677474072

C 0.615432256 0.2299072696 -2.4335753683

H 1.5686066635 2.0385956703 -1.7879233239

H -0.1448502549 2.2402685542 -2.4957083293

H -0.2354503761 -0.2139022269 -2.9632195398

H 1.4976769758 -0.4028677866 -2.297054905

Ti 0.0416162712 0.2026660998 0.0197347148

O -0.0993051026 -0.3599821672 1.9125722815

O 1.9976068982 0.1251246257 0.4176787168

O -0.1410367889 -1.7325823867 -0.5755525025

O -1.8816487891 0.2214691193 -0.3493892908

C 0.747469998 -0.7385690701 2.8171876847

C 2.1387151055 -0.7562801546 2.6271093677

C 2.6983248723 -0.2986122435 1.4260008108

C -1.1479532468 -2.465810109 -0.8987296475

C -2.4687413843 -1.9801973674 -1.0328999891

C -2.7733453087 -0.6520762135 -0.7343722436

C -0.0325174019 2.3126546446 -0.0000931492

C -0.9474175571 3.3311532344 -0.6478284012

H 0.960054671 2.7215000559 0.261307761

H -0.5044684492 1.9378078585 0.9675346406

H -0.4722768197 3.7941098327 -1.5303070426

H -1.9100155095 2.8867895361 -0.9498763145

H -1.1626679797 4.1594325295 0.0561796308

H 0.3040597183 -1.0367261977 3.7815669992

H 2.7908041964 -1.0854014744 3.4390553231

H 3.7927145461 -0.2622921367 1.2954447675

H -0.928125811 -3.5342827578 -1.0670683779

H -3.265994741 -2.6651035311 -1.3301956761

H -3.8078746319 -0.277869528 -0.7942336682

C 0.9611556016 1.3242536566 -2.2299391211

C 0.8964667221 -0.0326459547 -2.3713618003

H 1.8709395984 1.8144791155 -1.8704399162

H 0.1776838948 1.9689486023 -2.6373661071

H 0.0512849934 -0.4992641986 -2.8895319576

H 1.7504502134 -0.6762379658 -2.1391484938

Ti 0.1055002211 0.1099951303 -0.2844938278

O -0.0875792866 0.2259354695 1.7203764215

O 2.0118850066 -0.0567153538 0.1759432766

O -0.3266858118 -1.8478668143 -0.0811457992

O -1.7976190029 0.2137896604 -0.763598854

C 0.7285433703 0.039992881 2.7008105496

C 2.1199613049 -0.1396540548 2.5489954044

C 2.6976870354 -0.1789737924 1.2785157074

C -1.4266361581 -2.5204750755 -0.1172137007

C -2.6826656732 -1.9705352432 -0.4491250365

C -2.8045232656 -0.6169452309 -0.7667126138

C 0.7413991568 0.9488170706 -2.1636297094

C 1.0190806923 -0.4797150609 -2.5838171337

H 1.6406495669 1.5697734021 -2.0592596476

H -0.0423509342 1.450738911 -2.7436195859

H 0.9114077 -1.2472630795 -1.7607109074

H 0.3338482831 -0.832133689 -3.3718592944

H 2.0724175091 -0.6237538981 -2.8783971481

H 0.2717104367 0.0347273068 3.7052259096

H 2.7467641991 -0.2637755727 3.4348534813

H 3.7822445415 -0.3254526132 1.1501363802

H -1.3318850293 -3.5928882883 0.1232102468

H -3.5640566529 -2.6152710966 -0.4687920318

H -3.7786713636 -0.1824863269 -1.0432263344

C -0.3409964093 2.967375898 -0.5979529885

H -1.220922084 2.8909140233 -1.243874984

H 0.5657613856 3.3896425074 -1.0416297777

C -0.4162155666 2.6839240563 0.725860215

H 0.4358393001 2.8576686705 1.3929372569

H -1.3575758877 2.3856544928 1.1968861239

Ti -0.1546697907 -0.4560346357 0.0800741008

O -0.2030187907 -0.9908966357 1.9683641008

O 1.7694272093 -0.2590746357 0.4470331008

O 0.2841522093 -0.7083416357 -1.8202248992

O -1.4907137907 -1.8422966357 -0.2975908992

C 0.6911632093 -1.2467786357 2.8750541008

C 2.0690152093 -1.0972636357 2.6603411008

C 2.5364052093 -0.5575296357 1.4516471008

C -0.1128827907 -1.5188676357 -2.7531298992

C -1.0985027907 -2.4984926357 -2.5565058992

C -1.7737717907 -2.5800376357 -1.3298508992

H 0.2962532093 -1.5639626357 3.8538321008

H 2.7732802093 -1.3182356357 3.4651181008

H 3.6049852093 -0.3280256357 1.3091341008

H 0.3584652093 -1.3742516357 -3.7388928992

H -1.3929467907 -3.1484296357 -3.3831668992

H -2.6163507907 -3.2765046357 -1.1898838992

C -1.0960347907 1.3496033643 0.0777821008

H -1.8422617907 1.2772943643 -0.7424368992

H -1.6448217907 1.4084263643 1.0412111008

C -0.1213147907 2.5244773643 -0.1261188992

H 0.5849942093 2.5863503643 0.7242551008

H 0.4896192093 2.3665953643 -1.0368788992

C -0.8686427907 3.8780473643 -0.2579968992

H -1.5713387907 3.8175553643 -1.1110288992

H -1.4857587907 4.0362473643 0.6469321008

C 0.0973762093 5.0565873643 -0.4528818992

H 0.7888262093 5.1579673643 0.4029671008

H 0.7050122093 4.9340433643 -1.3675488992

H -0.4608567907 6.0040943643 -0.5459338992

Ti -0.0642744553 0.3296497729 -0.1281303873

O 0.0812204487 0.1496948351 1.7726084985

O 1.798364905 0.9058483195 -0.0254327894

O 0.1005144233 -1.0873957637 -1.4054894215

O -1.9837368734 0.0478327651 -0.3472774573

C 0.9907218425 0.5019265016 2.6477303871

C 2.2428989753 1.0202427836 2.3002524874

C 2.6062310926 1.1854176229 0.9499055482

C -0.7544453783 -1.7171541445 -2.1732528602

C -2.1406179348 -1.5435949747 -2.0971502879

C -2.7071556654 -0.6641118743 -1.1547130706

H 0.7033645305 0.3422845319 3.6978873393

H 2.9597327177 1.2635051471 3.0878286773

H 3.6061907281 1.5468962606 0.6625760881

H -0.2992435215 -2.4211791174 -2.8860212237

H -2.7908168097 -2.1276194149 -2.7524817289

H -3.7983311196 -0.5551222759 -1.0517670681

H -0.3635593294 1.8747431297 -0.7310574307

TS67a

Ti -0.1688191759 0.4255880438 0.2711798806

O 0.1518657934 0.477433071 2.2238792703

O 1.7426829078 0.2113672703 0.1572302271

O -0.9353743944 -1.3513447775 0.6380331197

O -1.4759961377 0.3909328427 -1.2242543089

C 1.2037775037 0.2890623066 2.9488382241

C 2.4955820725 0.0975576693 2.4142885707

C 2.7033167021 0.0669062711 1.03434978

C -1.8805062476 -2.0677432433 0.1123667879

C -2.6432785922 -1.6698318014 -0.9959796083

C -2.3771802927 -0.4501968683 -1.6317806177

C -0.8176589745 2.4113460049 0.5499435093

C 0.0253396343 2.7989998471 -0.6489850065

H -0.498028198 2.8265267327 1.5138107161

H -1.9058554706 2.4846684989 0.410167161

H 0.5999731404 1.9329348973 -1.1088470638

H -0.5823698278 3.155640133 -1.4957363055

H 0.8196980621 3.5200312768 -0.3951304699

H 1.0401159831 0.2910169869 4.0388564653

H 3.343560173 -0.0383112792 3.0893403882

H 3.7054980502 -0.0854652483 0.6058804973

H -2.0455067027 -3.0465095414 0.5916887987

H -3.4196657494 -2.331037471 -1.3866789598

H -2.9299717227 -0.150643736 -2.5372146497

C 1.2029536482 -0.9268294362 -3.1550725858

C 0.9737629585 -2.1436871765 -2.6298449793

H 2.0962328827 -0.3469706078 -2.8951929145

H 0.5334291724 -0.4829122741 -3.9012098361

H 0.1065693012 -2.7462563316 -2.9248453439

H 1.6682669482 -2.6062576907 -1.9186967682

TS67d

Ti 0.0899146138 -0.0386439278 -0.3057449028

O 0.1306041995 0.3323089729 1.6423510229

O 2.0493892411 -0.1164058906 -0.0729851261

O -0.250238107 -1.9896032379 -0.109469039

O -1.8598890258 0.0429471026 -0.4663535709

C 1.0609433217 0.3104286649 2.5420439238

C 2.4262305339 0.1214855815 2.2604578217

C 2.8587367269 -0.0830313562 0.9454238165

C -1.3285358125 -2.6912280289 0.0299304429

C -2.6321727487 -2.166005629 -0.0619591664

C -2.8368562515 -0.8055535091 -0.3111335028

C 0.3922685986 0.8879649049 -2.1751974028

C 0.7524577719 -0.4684782809 -2.7473514586

H 1.2204191122 1.6090363621 -2.1288829542

H -0.526699187 1.3394330482 -2.5710166827

H 0.7889568209 -1.2976931627 -1.9793439889

H 0.0225229257 -0.8243195374 -3.49284249

H 1.7761167663 -0.4890184359 -3.1568373067

H 0.7165273912 0.4604355707 3.5787955172

H 3.1519863446 0.1327558631 3.0765210538

H 3.9262177525 -0.2271157789 0.7125867135

H -1.1668855802 -3.7644663261 0.2234246471

H -3.4897361936 -2.8320508011 0.0556180691

H -3.8523316569 -0.3860844112 -0.3929249018

C -0.7211071605 3.2376622431 -0.5303935847

H -1.7195647493 3.0327423658 -0.9317979199

H 0.0119128048 3.662237672 -1.2252067924

C -0.4322536609 3.0411044553 0.7722831506

H 0.5502715317 3.2973390114 1.1867853326

H -1.1850339615 2.6768651226 1.4785390284

TS7ab

Ti 0.0786028078 0.1818843277 0.0194107005

O 0.0220681036 0.2946280991 1.9688402452

O 2.0407858708 -0.0330893771 0.3168716566

O -0.4498756579 -1.7363815324 0.1805237027

O -1.8083875647 0.2126536778 -0.8807774413

C 0.8897737728 0.1373949752 2.9216640721

C 2.2527248837 -0.0983759254 2.6957188197

C 2.7621794701 -0.1583754504 1.3884918515

C -1.4756187013 -2.4951873731 -0.0743521479

C -2.6522213309 -2.0168222351 -0.652813891

C -2.7422374863 -0.6596139876 -1.0343152176

C -0.2428063331 2.2393750806 -0.0944949436

C -0.727971396 3.0726837836 -1.2780892939

H 0.7337508326 2.5973892846 0.3080038987

H -0.9757343464 2.3054148549 0.7414872105

H -1.6053751837 2.6055107922 -1.7584156558

H -1.0351889914 4.0818973656 -0.9442511079

H 0.0605408672 3.2123000308 -2.0373766481

H 0.4850686917 0.2150891182 3.9434973998

H 2.9293917636 -0.2103917167 3.5456046661

H 3.8407377542 -0.3107954473 1.2172043222

H -1.3595604128 -3.5588902456 0.1935498859

H -3.4916518071 -2.6919444362 -0.8340242963

H -3.6647233744 -0.2899546011 -1.5182159404

C 1.0315751207 0.5504879701 -2.488570032

C 0.9028480718 -0.7958389927 -2.3938700322

H 1.9504432484 1.0596355277 -2.1743299401

H 0.2546523195 1.1623170115 -2.9577882817

H 0.0192103062 -1.312396157 -2.786671369

H 1.7029741155 -1.4234906019 -1.9851899706

TS7bc

Ti -0.0509322457 0.3228449102 -0.0927481896

O 0.4999193729 -1.505711514 0.8174854652

O 1.6844642278 0.1182633948 -0.8927945891

O -1.1192886913 -0.581975616 -1.4375615532

O -1.6966551837 0.1165239606 1.0353622451

C 1.5239014883 -2.2533324574 0.6426828857

C 2.6581707001 -1.9115595305 -0.1443420809

C 2.6769304148 -0.7393671464 -0.8875720544

C -2.2673390261 -1.2016339504 -1.4289164013

C -3.1029455388 -1.2642728214 -0.3106925959

C -2.7782186526 -0.5706089718 0.8734520756

C -0.4030984684 2.3705798965 -0.4835627832

C 0.4344495442 2.7553600107 -1.7096972927

H -0.5010331016 3.1935472828 0.2360812718

H -1.4423441291 2.0806218856 -0.7799458586

H 0.5413324889 1.9411585581 -2.4486818628

H -0.0609512489 3.5948092622 -2.2385114192

H 1.4459860741 3.0849899593 -1.4201988483

H 1.4948449888 -3.235787239 1.148893744

H 3.501910669 -2.6030252454 -0.2013918944

H 3.5285909929 -0.474635979 -1.5332790154

H -2.5553134575 -1.663418281 -2.3864556992

H -4.0512516604 -1.8022168301 -0.3762820485

H -3.4801591025 -0.5670375756 1.7244211249

C 0.7753988755 1.9507663961 2.0158490105

H -0.1816041184 2.3633379475 2.3504944358

H 1.4792299653 2.6473302588 1.5482744295

C 1.1255300218 0.6718753545 2.3090369568

H 2.1320139679 0.2949323995 2.0919869519

H 0.4650631183 0.0191630872 2.8876959958

TS7cd

Ti -0.0639403318 0.3086660841 -0.1943994509

O -0.1205016013 0.697736208 1.7362834053

O 1.9000889577 0.0258133537 0.1845046285

O -0.5248731796 -1.6208127373 0.4222360092

O -1.9599035015 0.3023818233 -0.643750773

C 0.670888018 0.4034091 2.7223117433

C 1.9761900519 -0.084624905 2.5632128279

C 2.5462605301 -0.1931728311 1.2847024349

C -1.5914894796 -2.3269116622 0.3277186659

C -2.7995174194 -1.8866892211 -0.2718509392

C -2.9376668021 -0.5662354258 -0.6878869094

C 0.2019821889 2.0310143241 -1.5131537361

C 0.9618586 2.8761742093 -0.4864638114

H -0.8950391555 2.1912519297 -1.4869688104

H 0.547090758 2.2414508696 -2.5316323241

H 0.7142114704 2.6660287871 0.5723540637

H 2.0520710733 2.7824861154 -0.6108949985

H 0.6766881563 3.9383226903 -0.6335131287

H 0.2623377206 0.6001643654 3.726204186

H 2.5863330261 -0.2962569885 3.4435955286

H 3.6114575662 -0.4560803672 1.1651824527

H -1.5381974855 -3.3389586563 0.7667535507

H -3.6546860463 -2.5646527398 -0.3249887588

H -3.8996224736 -0.1762213817 -1.0577308617

C 0.922105533 -0.1148540221 -2.587358651

C 0.6100665688 -1.2440264567 -1.866862444

H 1.9311400607 0.3079038186 -2.5623151881

H 0.2520422582 0.2404242728 -3.3746768112

H -0.3266155298 -1.7781670784 -2.0520231571

H 1.3649237597 -1.7537973261 -1.2629590682

TS7b8

Ti -0.0348021758 0.1070213778 0.065099396

O -1.0792634117 -1.1435327473 -1.073713561

O -1.8688523354 0.570880665 0.7374461749

O 0.5824885405 -1.5401157287 0.9959442462

O 1.6663667684 -0.0627656901 -0.9025662322

C -2.3443244213 -1.502187471 -1.1654007379

C -3.3617133124 -0.9491206267 -0.3708894014

C -3.0823404191 0.080158374 0.5375940945

C 1.5902076516 -2.3583694766 0.8180362455

C 2.6277851601 -2.1182820675 -0.1095823598

C 2.6280089115 -0.9871098329 -0.9247767596

C 0.0391427515 2.1871111715 -0.6474743467

C 1.0239746474 3.1585466601 -1.2949677509

H -0.9493641908 2.6400073667 -0.4670182013

H -0.1145507504 1.3575960318 -1.4204048421

H 1.171601794 4.0565070012 -0.6711024634

H 2.0014179918 2.6785394078 -1.4684814761

H 0.6328185349 3.5014916029 -2.2713032925

H -2.5670570307 -2.2601621986 -1.9279343717

H -4.3883899157 -1.2968730924 -0.4930179915

H -3.8845912848 0.5478223448 1.1237382284

H 1.5920067443 -3.2580890898 1.4470792485

H 3.4449500919 -2.8366456802 -0.1899168867

H 3.4370245367 -0.8023084425 -1.6422692324

C 0.7567243031 2.1497169521 1.2356093302

C 0.5980549835 0.9950297937 2.0803205321

H 0.1158056784 3.0138075737 1.4519723212

H 1.784068283 2.409195431 0.9539268154

H 1.4911218711 0.4369087884 2.37994485

H -0.2602525171 0.9290397921 2.7549024826

TS7d8

Ti 0.0275886755 0.1707288383 -0.0321653239

O -0.3380158431 -1.4914815838 -1.0749248317

O -1.7144362982 -0.3275374556 0.8183717395

O 1.3624696432 -0.9464153001 0.9997604557

O 1.6151263669 0.7014660424 -1.0435604248

C -1.2332536858 -2.4231706466 -1.0351512419

C -2.3162990315 -2.4267013605 -0.1381681354

C -2.5110867606 -1.3530515611 0.7390079154

C 2.615067954 -1.1852566316 0.8414247786

C 3.4230972476 -0.5524798959 -0.1329080427

C 2.8777277566 0.3588913685 -1.0354137552

C -0.9027682396 1.9222091806 -0.9467424256

C -2.2964170835 2.5189991372 -0.960395333

H -0.8937195446 0.9877007159 -1.6048655403

H -0.1332381136 2.5922881229 -1.3595433052

H -2.3147496298 3.4973435619 -0.4502886714

H -2.61766257 2.7017348775 -2.0044948136

H -3.0411487766 1.8581690066 -0.4863481485

H -1.1105787507 -3.231520617 -1.7755286876

H -3.0332917984 -3.2503753952 -0.1573830872

H -3.3869978789 -1.3278381591 1.4086602428

H 3.0511088281 -1.9336361296 1.5253185347

H 4.4857419388 -0.7989870922 -0.1897887653

H 3.5014621203 0.8378509242 -1.806744596

C -0.4237386286 2.2992264466 1.259398697

C 0.3653969959 1.3578332317 1.9184669477

H -1.4981045244 2.33274458 1.4590548818

H 0.0270870325 3.2162259892 0.865923906

H 1.4509348525 1.4975339447 1.97879052

H -0.0813041433 0.6774819914 2.6505827168

TS7c8

Ti 0.0269216413 0.223698876 -0.1674827704

O 0.161985441 0.3753549526 1.8391903348

O 1.9787155123 0.1171797314 -0.0530727534

O -0.2444124176 -1.7265414246 0.3558928288

O -1.9027453341 0.0575980616 -0.642371509

C 1.138153008 0.2431920453 2.6633372285

C 2.4886731452 0.082454486 2.2725760999

C 2.8424591619 0.0316244126 0.9266185235

C -1.2565809935 -2.5225401359 0.3621565666

C -2.5490175715 -2.1651881417 -0.0755460419

C -2.8024199704 -0.8827163631 -0.5657591297

C 0.4987327615 0.981739855 -2.3138041286

C 0.4270052387 -0.5280781306 -2.549256868

H 1.53265395 1.344764008 -2.2437301573

H -0.0451356153 1.5027134114 -3.1079951894

H 0.6016808968 -1.2016346497 -1.67177683

H -0.5229045477 -0.8361991323 -3.0107892171

H 1.2756076841 -0.8136856977 -3.1995493795

H 0.8670553545 0.2733515028 3.7324500363

H 3.2622305262 -0.0010488495 3.0392322663

H 3.8935121885 -0.0855275346 0.6188250909

H -1.0572204604 -3.5423150229 0.734824504

H -3.3551955865 -2.9010118098 -0.0357127064

H -3.8088686831 -0.6039415332 -0.9196313912

C -0.4532344993 2.5253599182 -1.1172945203

H -1.3921773058 2.47956417 -1.6756290794

H 0.3283299379 3.1572278812 -1.5506393121

C -0.4971605146 2.3550895496 0.2800212258

H 0.3208116405 2.7533725994 0.8921384032

H -1.4606602956 2.2386398439 0.7871989664

TS7aa

Ti 0.0385431642 0.103057132 -0.1174277055

O 0.0026800966 -0.0379818242 1.8900092548

O 2.0062645234 0.2718248464 0.1957303542

O -0.6746412727 -1.7589081229 0.1571610158

O -1.7610831038 0.3837270202 -0.9426548592

C 0.8913460713 0.0281304387 2.8160530238

C 2.2662703696 0.2345580308 2.5715197195

C 2.7489523129 0.3475500468 1.2659856318

C -1.7647635267 -2.3636893737 -0.1551286372

C -2.8331462808 -1.7503805872 -0.8445046729

C -2.7694355107 -0.4023510823 -1.2035687109

C -0.3263144521 2.3028692964 0.5169976273

C 0.1127892425 2.548485741 -0.8007180498

H 0.3628565321 2.4629578763 1.3530560121

H -1.3932994035 2.3054333938 0.7576397779

H 0.499432194 1.3357189258 -1.5217575046

H -0.6368770154 2.8057434523 -1.5610031028

H 1.1101584514 2.9878318767 -0.9452471395

H 0.5159140349 -0.0838600429 3.8475874338

H 2.9615888841 0.2886324151 3.4122658432

H 3.8252991959 0.4990779845 1.0806122779

H -1.8273137421 -3.4229049507 0.1476973899

H -3.7259805468 -2.3325882998 -1.0835172126

H -3.6110046836 0.0739186329 -1.7334501181

C 0.9619057299 0.3253331365 -2.4733619649

C 0.8146630502 -0.996910941 -2.0048575162

H 1.9702353438 0.7597512877 -2.5010021524

H 0.2643480665 0.6875060901 -3.2420647714

H -0.0385498371 -1.595658921 -2.3411811729

H 1.6758789275 -1.5496802177 -1.6186908667

6(CH₃)

Ti -0.0975811453 0.4542428889 -0.0999656937

O -0.1061361937 0.5107505297 1.8451201394

O 1.8391468326 0.4307923527 0.1511525736

O 0.1192058765 -0.790891776 -1.5906050417

O -1.9027502131 -0.2856115414 -0.0745902609

C 0.8020937478 0.482426891 2.7922980154

C 2.1747595002 0.3882809947 2.4947938921

C 2.6593394272 0.4026228747 1.1713550707

C -0.6060941164 -1.7378005729 -2.1344603174

C -1.9076048745 -2.026056326 -1.6785905431

C -2.538721173 -1.2567366805 -0.6819260797

C -0.4134258438 2.3708614553 -0.7676665309

C -0.239287691 2.5567769411 -2.2813619038

H 0.2897294647 2.9997413949 -0.1842896871

H -1.4439787981 2.603008864 -0.4256319916

H -0.9669944908 1.9601365224 -2.8586346748

H -0.3953695093 3.6175778209 -2.5581121805

H 0.775659624 2.2803208362 -2.6172853717

H 2.8912045114 0.3640283714 3.318152662

H -2.4713695849 -2.8241314554 -2.1655784247

C 0.0267912602 -2.4670216563 -3.2833291698

H -0.6402917505 -3.2330966467 -3.705522003

H 0.3030993658 -1.7447286858 -4.0727637802

H 0.9660581107 -2.9421419428 -2.9463942768

C -3.9669595471 -1.4679785395 -0.2749537812

H -4.5415127024 -0.5394825183 -0.4469312544

H -4.4370198347 -2.2953641061 -0.8268770396

H -4.0151455849 -1.6730800089 0.8098861267

C 0.2824422895 0.5807676383 4.1962402288

H -0.2943835191 1.5165324972 4.3115707327

H -0.4205419455 -0.2498288575 4.3892102155

H 1.0924848377 0.5568192115 4.9400632262

C 4.1234249865 0.4134032737 0.8444839839

H 4.3643609395 -0.4524794937 0.2014913528

H 4.3647594381 1.3191578454 0.2586319109

H 4.749758414 0.3860725154 1.7483432462

TS7b8(CH₃)

Ti 0.117368191 0.2803255353 -0.3248511406

O 0.140629043 0.3377307703 1.657713944

O 2.094387704 0.26041617 -0.0517147897

O -0.3632235506 -1.6551888199 -0.1665134718

O -1.8090250696 0.490411038 -0.566677457

C 1.039312944 0.243070766 2.5972377907

C 2.4116850191 0.1173603155 2.2963301928

C 2.897821044 0.1526981583 0.9761649094

C -1.4701896964 -2.3259325477 -0.1938279868

C -2.7195995316 -1.6956519254 -0.432762139

C -2.8548365128 -0.3105512388 -0.5919307339

C 0.2772898831 2.3353720847 -1.0918285526

C -0.6018007652 3.2978523658 -1.8661331131

H 1.3177448489 2.6821159806 -0.9884472614

H -0.146945266 2.2486152898 -0.03858043

H -0.1764871452 3.5239386565 -2.8591614832

H -1.6225174586 2.9007377966 -1.9944702791

H -0.6778044146 4.2622627599 -1.3274374153

H 3.1249915856 0.0386750362 3.1193721863

H -3.6186736423 -2.315131249 -0.4531639095

C 0.681710206 0.8364534523 -2.7165912769

C 0.6614736608 -0.5269160726 -2.4040188306

H 1.6384270888 1.3561941965 -2.8258650617

H -0.1627845139 1.2680482357 -3.2613991724

H -0.2089997633 -1.127257676 -2.6901530951

H 1.592229801 -1.07176416 -2.221576493

C 4.3677358623 0.0866363224 0.6644541917

H 4.5695819872 -0.7834365049 0.0136696981

H 4.6700728577 0.9858916295 0.0978559726

H 4.9822248333 0.0078634232 1.5738301139

C 0.5293520762 0.3012589755 4.0112192701

H -0.0089360999 1.2525430488 4.1737303725

H -0.2007994312 -0.5111006872 4.1767674412

H 1.3431804368 0.2156304359 4.7468142388

C -1.3633551656 -3.8087259498 0.0463704657

H -2.3486032529 -4.2985928213 0.0469074145

H -0.7304949614 -4.2675861386 -0.7347913908

H -0.8628238 -3.9940780391 1.0132370505

C -4.188505156 0.3557416699 -0.7806989463

H -4.1955464873 0.9222782958 -1.7294092728

H -5.0157730991 -0.3697366954 -0.788041395

H -4.3540725272 1.0877758856 0.0306600115

6(CF₃)

Ti -0.1756536466 0.8390037989 -0.2812605489

O -0.1456941453 0.7959486224 1.6706484894

O 1.7728480965 0.885196951 -0.041923254

O 0.0550704726 -0.4954248977 -1.7061446189

O -1.9944141848 0.1164592962 -0.2768232276

C 0.7799987863 0.7215522212 2.5768824588

C 2.1532624592 0.688729554 2.2953289445

C 2.5828669612 0.8078929525 0.9638117605

C -0.6758209269 -1.446821091 -2.193319388

C -1.9912432887 -1.7194061824 -1.7838061514

C -2.6016645989 -0.8789596054 -0.8421287493

C -0.5026470545 2.7292680173 -0.9585865965

C -0.1229128687 2.8313631667 -2.4424533109

H 0.1178695264 3.3793793568 -0.3080704919

H -1.5725421824 2.9436218031 -0.76049364

H -0.7896332729 2.2346926339 -3.088368458

H -0.211447356 3.8852178399 -2.7718668224

H 0.9211850339 2.5255727648 -2.6335321206

H 2.8797565785 0.6295169172 3.1056976648

H -2.5514198367 -2.5363644564 -2.2384683562

C 0.0137405157 -2.26003549 -3.3119646392

C -4.0759466534 -1.0545224473 -0.4183405977

C 0.241426107 0.6924315993 4.0246220251

C 4.0793388099 0.8888386152 0.589846112

F 4.3094749862 2.0570908168 -0.0433488105

F 4.8516569957 0.8161070279 1.6929484408

F 4.3778983497 -0.1346122899 -0.2348047675

F -0.4837138135 1.8056751456 4.2478686182

F 1.2573727939 0.6320726674 4.9095106923

F -0.5451617161 -0.3932500893 4.1723146344

F -4.1208205854 -1.2914853248 0.9083306296

F -4.7511618111 0.0788855981 -0.6946968174

F -4.6417465825 -2.0865997746 -1.0771595245

F 0.3234735155 -1.4307105149 -4.3288648885

F -0.79986566 -3.2371792508 -3.7616992455

F 1.1432313423 -2.8092326857 -2.8217962969

TS7b8(CF₃)

Ti 0.2182841726 0.5713866466 -0.7832341568

O 0.2090247381 0.5366575155 1.2125711384

O 2.1847113136 0.5948480658 -0.451919525

O -0.3144151637 -1.3630506091 -0.6705952902

O -1.7127832026 0.805353113 -0.9750484875

C 1.0962982421 0.4662549104 2.1428632877

C 2.4829173882 0.4276051742 1.9064224613

C 2.9513330218 0.5092849309 0.5906343939

C -1.4363742472 -1.9788964484 -0.5962544615

C -2.6954115138 -1.3504998416 -0.7392801539

C -2.7584150641 0.0297037148 -0.9231432868

C 0.3420074182 2.6078986109 -1.539343219

C -0.6271925358 3.4797310448 -2.3067095061

H 1.3617523174 3.0201893974 -1.4810321175

H -0.0332276021 2.506544444 -0.4615471092

H -0.2407111193 3.7238952888 -3.3110860182

H -1.6222656798 3.0157166392 -2.3975671112

H -0.7499158935 4.4466138959 -1.7790056536

H 3.1819447347 0.364389971 2.7400375022

H -3.6098740286 -1.9415557599 -0.689640848

C 0.9457689592 1.0612351242 -3.1634315842

C 0.8413637249 -0.2896092399 -2.8398471411

H 1.9238232624 1.5511964068 -3.15077362

H 0.1686561229 1.5334801188 -3.7708755013

H -0.0364019741 -0.8565665102 -3.169640873

H 1.727770349 -0.8726145517 -2.568896717

C 4.4579817328 0.5168877408 0.2649882627

C 0.516443173 0.4531570372 3.5736437894

C -1.3171692061 -3.4986137803 -0.3467704397

C -4.0953687537 0.7791730045 -1.063358439

F -5.1365926996 -0.0770258339 -1.0902733709

F -4.2403708195 1.6267493794 -0.0222182794

F -4.0817492478 1.4973018753 -2.2119416533

F -2.5364263955 -4.0665323869 -0.2376010195

F -0.6552815252 -4.0635937687 -1.3803077256

F -0.6234629397 -3.7114480933 0.7907264747

F 5.2017964547 0.4652501125 1.3887757566

F 4.7582728628 1.6459992554 -0.4160234374

F 4.7478230246 -0.551380618 -0.5100875752

F 1.5000959758 0.3500986785 4.4919116155

F -0.3243572141 -0.5948208903 3.7033059619

F -0.168769455 1.5980542742 3.7813591468

6(CN)

Ti -0.1434442733 0.5945810807 -0.1542104286

O -0.1140652733 0.5338310807 1.7995215714

O 1.8104117267 0.6850600807 0.0740985714

O 0.0996777267 -0.7210499193 -1.5986014286

O -1.9714802733 -0.1165549193 -0.1697974286

C 0.8200807267 0.4807280807 2.7118845714

C 2.1989577267 0.4878900807 2.4210165714

C 2.6307317267 0.6168340807 1.0835445714

C -0.6373382733 -1.6649979193 -2.1147444286

C -1.9673702733 -1.9278459193 -1.7222254286

C -2.5861992733 -1.1040999193 -0.7609044286

C -0.4923282733 2.4901970807 -0.8053244286

C -0.1052972733 2.6279340807 -2.2838644286

H 0.1136027267 3.1353750807 -0.1360594286

H -1.5669602733 2.6816800807 -0.6087964286

H -0.7518092733 2.0276370807 -2.9467114286

H -0.2239562733 3.6860180807 -2.5906144286

H 0.9486317267 2.3587390807 -2.4747874286

H 2.9296807267 0.4378220807 3.2314865714

H -2.5282932733 -2.7369369193 -2.1956204286

C 4.0401387267 0.7062980807 0.7846785714

N 5.1896517267 0.7784530807 0.5434935714

C 0.3721377267 0.4295060807 4.0824995714

N 0.0114397267 0.3838260807 5.2017425714

C -0.0283622733 -2.4526289193 -3.1603304286

N 0.4652247267 -3.0986469193 -4.0110724286

C -3.9694222733 -1.3140709193 -0.4073104286

N -5.0971512733 -1.4887569193 -0.1201004286

TS7b8(CN)

Ti 0.123691742 0.4068812683 -0.5044630312

O 0.1602229966 0.3742802553 1.4999088449

O 2.1012943498 0.4573477269 -0.2315478135

O -0.2830266079 -1.5676109428 -0.3823617898

O -1.8221619975 0.5344654527 -0.6437904589

C 1.080746963 0.2977219887 2.4095278292

C 2.4656283127 0.2660987168 2.1256715177

C 2.9041891532 0.3659917257 0.793787611

C -1.3733500897 -2.2482955591 -0.2684666524

C -2.6736939365 -1.6824113258 -0.3644448832

C -2.8290081215 -0.3030965 -0.5498795087

C 0.1712638819 2.4539190026 -1.2314422648

C -0.7735983258 3.3597660871 -1.9862694461

H 1.195595384 2.8516781557 -1.1474517374

H -0.229872865 2.3174457871 -0.1667371189

H -0.3638147797 3.6366284739 -2.9726081047

H -1.7713022219 2.9097539848 -2.1148102911

H -0.9002212245 4.3074592971 -1.4254188432

H 3.1902618888 0.1977377257 2.9401496622

H -3.5525379352 -2.3259926738 -0.2815771992

C 0.7050537396 0.9482406184 -2.9178623852

C 0.7050306104 -0.409195005 -2.6036343467

H 1.6497993115 1.4985177808 -2.9692152802

H -0.1413443345 1.3757852587 -3.4632588559

H -0.1520059679 -1.0281267552 -2.8922299769

H 1.6402431391 -0.9377636673 -2.3915296514

C 0.629851717 0.261809138 3.7840531665

N 0.2596126394 0.2284580959 4.9001392972

C 4.3211610822 0.3912046104 0.502743106

N 5.4705539761 0.4140374568 0.2528855158

C -4.1490866077 0.2748942297 -0.6484155622

N -5.2183581895 0.7573369412 -0.7384488647

C -1.2332526185 -3.67026411 -0.0344647072

N -1.1178460271 -4.8256429098 0.1539644774

6(F)

Ti -0.1446043816 0.4441433134 -0.1081179469

O -0.0796065118 0.5968154468 1.8513194559

O 1.8069675642 0.4306241198 0.0914514929

O -0.0122979944 -0.7198041482 -1.6827388015

O -1.9053169978 -0.4214150751 0.0505189617

C 0.8635597361 0.5607269421 2.7245861208

C 2.2316159878 0.4453502616 2.4416361261

C 2.6129396501 0.4037268268 1.0952254684

C -0.7308463421 -1.6753502992 -2.1608828639

C -1.9651263156 -2.0963511829 -1.6514784078

C -2.4852736815 -1.3964823851 -0.5538761601

C -0.5407539683 2.3123879592 -0.7946517048

C 0.1721136979 2.6269245492 -2.1175611181

H -0.2267802156 2.981413754 0.0339357468

H -1.6478118839 2.3487938173 -0.8719846924

H -0.1713801927 1.9792504336 -2.9410642958

H -0.0464712051 3.6735185431 -2.4060100699

H 1.2685655751 2.5344994155 -2.0338156359

H 2.9734265559 0.4255630449 3.2400638988

H -2.5217540883 -2.9087201418 -2.1187762787

F -3.6739479571 -1.7302840497 -0.0916919345

F -0.2432895888 -2.272894109 -3.2303305825

F 0.4803833115 0.6572275629 3.9821888243

F 3.8953165433 0.3480805359 0.7947061953

TS7b8(F)

Ti 0.1376914235 0.3309023142 -0.400807207

O 0.081758258 0.3487638734 1.6320092391

O 2.0889264429 0.2571674588 -0.0288935267

O -0.3148760001 -1.6606889988 -0.1952288946

O -1.801879087 0.4710827222 -0.6036474037

C 0.9610199243 0.186406152 2.5389443785

C 2.3456803267 0.0392035362 2.3349961056

C 2.8142350117 0.1006967568 1.0222510927

C -1.4197862942 -2.2732539668 -0.1022573611

C -2.7079626114 -1.706954255 -0.2407743996

C -2.8007249986 -0.3406589542 -0.482614281

C 0.2720023107 2.3531115939 -1.1437670479

C -0.6164868519 3.3073355601 -1.9146797461

H 1.3047452856 2.71869222 -1.0174308616

H -0.1686503888 2.2446974554 -0.0904504309

H -0.1691250391 3.5729348064 -2.8875893422

H -1.6241608471 2.8905662017 -2.0765992633

H -0.7269856556 4.253250698 -1.349604047

H 3.0287138736 -0.0882628831 3.1744812963

H -3.6017984255 -2.3241646006 -0.1519631656

C 0.7597307827 0.8621571987 -2.7713013326

C 0.6958982743 -0.4953636372 -2.4389012784

H 1.7315182612 1.3622149172 -2.8345250221

H -0.0541919652 1.3112402013 -3.3477646313

H -0.1795675463 -1.0798874298 -2.745051639

H 1.6083086765 -1.0616751275 -2.2247863893

F 4.1182354913 0.0052635768 0.8047675654

F 0.5151424607 0.1777651669 3.787910102

F -1.3519491564 -3.5759601677 0.1449328755

F -3.995994318 0.2144716771 -0.6127494366

6(Cl)

Ti -0.1641401062 0.6017085041 -0.1829827033

O -0.112002371 0.7122525286 1.7748323431

O 1.7820542766 0.6073897773 0.0341336453

O -0.0093953402 -0.5886945437 -1.7319023517

O -1.9389606589 -0.2301002855 -0.0697243182

C 0.8187746035 0.6914669406 2.6699297464

C 2.1934373494 0.6042460994 2.3811486001

C 2.5992747989 0.5862468104 1.0350333294

C -0.7218014572 -1.5458409076 -2.2292386873

C -1.9805565147 -1.9326242668 -1.735917365

C -2.5362261931 -1.206838207 -0.6657216347

C -0.5334225009 2.4865138765 -0.8560185326

C 0.0949212749 2.7774486801 -2.2261135299

H -0.1318972772 3.1405266062 -0.0536168604

H -1.6400068787 2.5744233954 -0.8547689729

H -0.3420755479 2.1560721218 -3.0256705162

H -0.0867050989 3.8361617524 -2.4951890046

H 1.1881987757 2.6257709897 -2.2248099556

H 2.9296910444 0.5883528807 3.1844628091

H -2.535124796 -2.7458066458 -2.2036991173

Cl -4.123540656 -1.6004595002 -0.1089422186

Cl -0.0655382431 -2.359691292 -3.6049409878

Cl 0.3073669424 0.8021504128 4.3165826945

Cl 4.2845958802 0.5589661347 0.6562172757

TS7b8(Cl)

Ti 0.1298671119 0.4834156394 -0.5795338445

O 0.1622538596 0.4957970781 1.441643644

O 2.096536183 0.4898618125 -0.28058676

O -0.2514650736 -1.513208905 -0.3885902565

O -1.8150750278 0.5511422244 -0.7338696405

C 1.0712990036 0.3809714056 2.3339145033

C 2.4552924626 0.294026748 2.0672921645

C 2.8833644942 0.3735219931 0.7351400376

C -1.3233982078 -2.1912005726 -0.2997759728

C -2.6351677606 -1.6637360919 -0.4269544531

C -2.7958208515 -0.2925090725 -0.6357663346

C 0.1722526639 2.5211638523 -1.3119183718

C -0.7621881241 3.4524981197 -2.0561550089

H 1.1959620945 2.9174356285 -1.2080318038

H -0.2403737071 2.3905609555 -0.2513147321

H -0.3474309374 3.7351573775 -3.0387403542

H -1.7611790921 3.0077245568 -2.1957869977

H -0.8862660054 4.3925685011 -1.4841139931

H 3.173805834 0.2010269928 2.8810813053

H -3.5018392056 -2.3196358814 -0.3496534571

C 0.6571380012 1.0564838086 -2.9667123845

C 0.6611874729 -0.3058177056 -2.6487194442

H 1.604337914 1.5975114514 -3.0583790866

H -0.1941854389 1.4756837981 -3.5108018057

H -0.2001512276 -0.9223265394 -2.930742892

H 1.6023761073 -0.8357290486 -2.4697622624

Cl 4.5884041475 0.334463794 0.3946418517

Cl 0.5459294099 0.3602717745 3.9922200104

Cl -1.1596249498 -3.8998893397 -0.0004438931

Cl -4.3949372696 0.3689023331 -0.7796446543

6(Br)

Ti -0.1566848686 0.8071653573 -0.2763928248

O -0.1582591547 0.9512339118 1.6776800603

O 1.783067913 0.732512937 0.0026380629

O 0.0221593309 -0.3815638551 -1.8293053037

O -1.946013667 0.001916776 -0.2207149547

C 0.7405229511 0.9133499353 2.6029230342

C 2.1192176656 0.7670494421 2.3620820417

C 2.5644576456 0.7036537875 1.0285195912

C -0.6928062309 -1.3174690366 -2.3551718394

C -1.9726281783 -1.6872222563 -1.9014273252

C -2.5422153752 -0.959325205 -0.8401465172

C -0.4752537779 2.7062234448 -0.9373242507

C -0.2176335148 2.924461657 -2.4338879581

H 0.1815065515 3.3308698761 -0.2963529283

H -1.5295652178 2.8999525709 -0.6429052991

H -0.9127714979 2.3453055647 -3.0648809376

H -0.3623750772 3.9939517854 -2.6813527743

H 0.8157978649 2.6626589014 -2.7203018591

H 2.8288929564 0.7392399382 3.188310261

H -2.5283893329 -2.4863433652 -2.3909050702

Br -4.3062991317 -1.3666587286 -0.2802227147

Br 0.0465511317 -2.2081248451 -3.8563201749

Br 0.1277681421 1.0950759565 4.3866336652

Br 4.42353324 0.5945532771 0.6782877151

TS7b8(Br)

Ti 0.1600708161 0.6957200262 -0.8507766046

O 0.1910145625 0.7130595972 1.1744169703

O 2.1251165187 0.6931436757 -0.5421660079

O -0.2146448858 -1.3063392605 -0.6590825784

O -1.7849524915 0.7510614512 -0.9965143546

C 1.0965683704 0.5958391503 2.0664897898

C 2.4815286978 0.4963301299 1.805363982

C 2.909194787 0.5721885362 0.4725516657

C -1.2824833185 -1.9860008225 -0.5660975895

C -2.5985553077 -1.4653460816 -0.6869892697

C -2.7618307049 -0.0940282307 -0.895392144

C 0.2033927114 2.7337933226 -1.5802802913

C -0.722000932 3.6730774873 -2.3263118818

H 1.2287037789 3.1244315083 -1.4696898484

H -0.2165304585 2.6028054669 -0.5228435816

H -0.3023755168 3.9544494523 -3.3072386109

H -1.7236301529 3.2353335377 -2.4699007254

H -0.8416991806 4.6128451885 -1.752933698

H 3.1975500715 0.399692534 2.6204936607

H -3.4620660437 -2.1245203158 -0.6062998111

C 0.6809604116 1.2718003789 -3.2365380419

C 0.688609413 -0.0910893152 -2.9200175648

H 1.6270525942 1.8142184189 -3.3322199365

H -0.1724920827 1.6894408538 -3.7785399601

H -0.1722474965 -0.7092709553 -3.199971176

H 1.6314512548 -0.6193774118 -2.7447577913

Br 4.7804982645 0.5197365449 0.1036636178

Br 0.5205445872 0.5921685506 3.886612128

Br -1.0968965497 -3.8604193756 -0.2395550493

Br -4.5189991341 0.624723426 -1.0458326217