of 60
S
1
Supporting information for
Nitrogen Fixation via a Terminal Fe(IV) Nitride
Niklas B. Thompson,
Michael T. Green
,
Jonas C. Peters
Division of Chemistry and Chemical Engineering,
California Institute of Technology, Pasadena, California
91125, USA
Department of Chemistry, University of California
Irvine, Irvine, California 92697, USA
Table of Contents:
S
2
60
Coordinates of DFT
-
calculated Models
S
2
S1. Optimized coordinates of
(P
3
B
)Fe(N
NMe
2
)
(
S
= 0) computed using BP86
Fe 0.02921657325402 7.28079272277578 3.79029223556435
P 1.57390802024563 8.15298697500476 2.31607266476108
P 0.54347835166871 5.09931744132711 3.91016991299394
P
-
0.42918109950737 8.01613709962258 5.83823971387700
N
-
1.40666789945895 7.69668743323440 3.03954853622856
N
-
2.49220468233770 8.16923796071775 2.49507901216930
C 3.06455889777140 5.90981914689858 4.
39093091192085
C 2.35407173392044 4.80529423365070 3.84703840484838
C 5.16071802878935 4.68040627061391 3.95606905007429
H 6.26191301351882 4.64694299560707 3.98730770114148
C 4.43835279301078 3.5929956421
2737 3.43697209587218
H 4.96339562272589 2.70075172484166 3.06082743696781
C 4.79047933443501 10.30569257039417 4.87473193605184
H 5.52071482094775 10.79998411072289 5.53607816172435
C 4.47908342244358
5.81620244460972 4.42478976175718
H 5.06329203160094 6.66833442659849 4.80808150602518
C 4.59108900243934 10.78367039948607 3.56826336004870
H 5.16093714471457 11.64967670736901 3.19608415947312
C 3.03522854
056430 3.65408014757570 3.38973077473408
H 2.48271397310315 2.80029407488689 2.97654732950595
C 4.05456646432855 9.20255333021178 5.34139569693955
H 4.22032470883887 8.84637555187917 6.37076683090694
C
2.03583213076420 7.16147863349307 6.56482050080828
C 2.89561971699409 9.06007758176569 3.22190663033380
C 2.62730203367435 7.04195131052925 1.16416585753897
H 2.94994759113307 6.26220520237333 1.8825381
9874128
C 3.64671013155979 10.15316412969001 2.73981973237649
H 3.49636642642621 10.53416442327324 1.71779881874353
C 3.04248397524871 6.74591483129428 7.47199752372127
H 4.00767315793063 6.38703071696850
7.07997050183504
C 2.83317271162056 6.74417634718368 8.86149150257186
H 3.63363695550154 6.40216182898620 9.53756448004413
C 0.96457418345212 9.49474355010547 1.11436146266362
H 1.86747957861795 9.75343339634107 0.51711123810035
C 3.09166253230572 8.55516560853240 4.52949413131829
C 0.79803243209473 7.57349048676370 7.12034169716297
C 0.50470397996862 10.76230314822443 1.851
08071205945
H 0.17261952906016 11.53059478390423 1.11987670102488
H 1.30324479324668 11.20955090103871 2.47147522528638
H
-
0.34992520866207 10.54341514279617 2.51987034797889
C 0.58097081862747 7.575893293355
95 8.51635189242949
H
-
0.39246624568768 7.87605792681244 8.93433038722505
C 1.59898907575008 7.16084340351864 9.39027861181050
H 1.42413513023287 7.14944177792589 10.47763903566859
C 3.89737211807661 7
.69169926656671 0.59329526816991
S
3
H 4.46157281788453 6.94007466176172
-
0.00035670166888
H 4.57415093211237 8.06722076141598 1.38272658595224
H 3.66804271390007 8.53412930762687
-
0.09427183959176
C
-
0.12662199
326126 9.02620171974918 0.13629351641279
H
-
1.02532657415717 8.67224896942342 0.67580901316874
H 0.20653357129249 8.20922382281863
-
0.52649525416846
H
-
0.43548066282377 9.87271328153015
-
0.51478255025958
C
-
0.58270900475665 9.91669829559563 5.99203327642098
H
-
1.30913031481923 10.16788754435334 5.18778409026185
B 2.29448202035360 7.22127708250999 4.96924166567491
C 0.74271698962053 10.61466512659953 5.670
46664613000
H 0.60078444225400 11.71638312860549 5.65859439454174
H 1.15056685097194 10.30599031383185 4.69322423804303
H 1.51216248326603 10.38335240164071 6.43404204204190
C
-
1.13028504310424 10.444411172886
29 7.32987609473957
H
-
0.46510832813830 10.16686364918632 8.17312512430842
H
-
2.15393863639457 10.09543187860310 7.56698210746993
H
-
1.16515937495569 11.55485072559304 7.30146695421617
C 1.84913535653670 6.34075571335989 0.03755630215236
H 1.72737274485591 6.99907233349572
-
0.84666169381450
H 0.84218220957901 6.00174129255651 0.34821448399628
H 2.41132740535977 5.44790261572330
-
0.309
34483149668
C
-
2.08152807584779 7.53539496304140 6.64845376669647
H
-
2.05056245490002 8.02756053968717 7.64360171762297
C
-
3.29869267926353 8.07834011520165 5.88738704189211
H
-
3.38007487624746 7.596878451
03269 4.89218160191383
H
-
3.26596578997951 9.17522179697227 5.73761500718856
H
-
4.23223547971251 7.84950079300915 6.44486458475248
C
-
2.24030422193753 6.03052187619861 6.88138532644864
H
-
3.17687752279212
5.82842723677059 7.44441971933868
H
-
1.40159355833596 5.59996239219479 7.45997761772482
H
-
2.31014918271871 5.48783385262910 5.91707014332138
C
-
0.34281982917258 4.40432050551644 2.36150379189579
H
-
0
.36963417044819 5.32677788653903 1.74651589390651
C 0.32908922063421 3.31716327698915 1.50766621616686
H 0.39478536198452 2.33834819067947 2.02260549017441
H 1.34839730863995 3.60526340317822 1.1897091615
2381
H
-
0.26946445003027 3.15621729753864 0.58421281010062
C
-
1.80638663664463 4.05263072639228 2.68364235231792
H
-
2.38599323085338 3.93615104018700 1.74204358684005
H
-
2.29311994912650 4.84573586441032
3.28545366284126
H
-
1.90324469767949 3.09691400907740 3.23573552593357
C 0.04216966780979 3.82708466618195 5.24750272135019
H
-
1.04179897083270 4.01786161300192 5.38788917955954
C 0.75896788123383 4.06701161842347 6.58255852162150
H 0.38266903733443 3.35020533903155 7.34355934317792
S
4
H 0.61683001199845 5.08753528127436 6.97433271789764
H 1.85121385669189 3.90516198055362 6.482
93499145476
C 0.22465912568830 2.34860111272225 4.85794722131511
H 1.29602726773736 2.09144638046855 4.73736353122019
H
-
0.30710707327388 2.05579701635643 3.93432696594741
H
-
0.16743674255140 1.70678823049
317 5.67659842089183
C
-
2.95057156917556 9.54280173592262 2.69374506744025
H
-
2.20374662589698 10.07983077528265 3.30250174035452
H
-
3.92878669598243 9.55888104910378 3.22286334055284
H
-
3.07052721587241
10.06132157171755 1.71774041098894
C
-
3.40195124196587 7.27744435230838 1.77814295965073
H
-
2.86139093396062 6.35233067555478 1.51711339074624
H
-
3.75786119369232 7.76911652483133 0.84817451744694
H
-
4.2
9018062138790 7.01712895906094 2.39843862405248
S
5
S2. Optimized coordinates of
(P
3
B
)Fe(N
NMe
2
)
(
S
= 1) computed using BP86
Fe 0.12346065148624 7.42003889609854 3.81872173013777
P 1.68032884596483 8.18596382921315 2.21225
823455053
P 0.44669107267836 4.99640420966940 3.93180989496933
P
-
0.45962911945566 8.12634868843779 5.94342395394357
N
-
1.42384360246364 7.58154862580694 2.97661664630147
N
-
2.50416457740302 8.073386968691
74 2.50068257625046
C 2.96934770647249 5.96249759012737 4.35381525832688
C 2.27153618974580 4.82437105646480 3.84951249264425
C 5.08736628604721 4.77545053822805 3.86625415725276
H 6.18965680488517 4.
77218583992935 3.86709142366629
C 4.37961847841629 3.66081325586769 3.38690973942212
H 4.91492487225651 2.77496808855395 3.00998752424074
C 4.71476286188185 10.39144227408434 4.93443717753651
H 5.40305011504731 10.90215359485924 5.62776914350599
C 4.38821482616496 5.89849139019402 4.33857467163784
H 4.96297626099350 6.76949675866531 4.69266421589141
C 4.59750995873928 10.84012282437099 3.607
07754276043
H 5.18603901520181 11.70084822414597 3.25227029347786
C 2.97517990019707 3.68782513234111 3.38605858394121
H 2.43143593217453 2.81272859597629 3.00630725755613
C 3.95454998259444 9.2971336202153
2 5.38073263791057
H 4.06107300863902 8.96399206823729 6.42567908156068
C 2.00470993618959 7.19321664937566 6.56643408268893
C 2.93596589606823 9.09707735381473 3.19612777460536
C 2.75311235440548 7.0
6205139942968 1.11453016522407
H 3.14565699153888 6.36049929576491 1.87785401873239
C 3.70882285013890 10.18558050597661 2.73738167263376
H 3.61223666983955 10.54618449690847 1.70115676315085
C 3.02446999646
586 6.72820751335623 7.43580754340673
H 3.97284373310825 6.36696001907384 7.00659947061772
C 2.85213529995527 6.68326375773122 8.82951622470026
H 3.66312347505930 6.30242050076583 9.47167765966847
C 1
.05092338416707 9.50682898493248 1.01209614389115
H 1.93729918708216 9.81393659864438 0.41378890077216
C 3.04782850546593 8.61650441517750 4.52914840803097
C 0.79298344246240 7.61693845415580 7.1745625090
0305
C 0.52852874359209 10.73954725384058 1.76631800421930
H 0.16079931392676 11.50209132513099 1.04653723993496
H 1.30564931831860 11.21421375235835 2.39448630115984
H
-
0.31727355739416 10.46784031448034
2.42854870579126
C 0.61239635043912 7.57628283210497 8.57551987418974
H
-
0.34195523940895 7.88790344556741 9.02860931512778
C 1.64182704857285 7.10697158664983 9.40690814622171
H 1.49608183200093 7.06115977231809 10.49773847052420
C 3.95517821610370 7.75276824492554 0.45440269034921
S
6
H 4.56519544626618 6.99712506657732
-
0.08587522533775
H 4.61615296282409 8.24577564782702 1.191
95342423161
H 3.64539269981770 8.51111167353967
-
0.29625899861407
C
-
0.02060194623566 8.97466478412816 0.04518113626930
H
-
0.86998953377649 8.52985493373537 0.60005525591578
H 0.36555335200109 8.20190327287
141
-
0.64345370039167
H
-
0.41604725550991 9.80477870377710
-
0.57907348511989
C
-
0.60678857809225 10.01398713662857 6.15211666285527
H
-
1.39380691217676 10.28351820316942 5.41232701549092
B 2.22272258331470
7.28650206962117 4.95641101823192
C 0.69008397458778 10.71892674185015 5.73864614320037
H 0.55020335209231 11.82086545967144 5.75521140399316
H 1.02243565567000 10.42845073218823 4.72539109376119
H 1.518276
48710081 10.47441089449283 6.43291777522949
C
-
1.05608312581286 10.50346925269778 7.53824812028709
H
-
0.31513136629626 10.23261763391642 8.31799307344676
H
-
2.04353519219791 10.11010857454865 7.85042568243668
H
-
1.13377544053251 11.61219290607632 7.53656887448203
C 1.96882640560093 6.23455962491055 0.08307651739945
H 1.75329896501328 6.81644461627885
-
0.83602782127867
H 1.00677530332554 5.85689862030139 0.4
7887687441396
H 2.57162090182997 5.35647701543420
-
0.23075040670439
C
-
2.10189972297090 7.59495933350256 6.72222300364020
H
-
2.07889771270892 8.01405958691802 7.75139908843628
C
-
3.32174032154015 8.17828962878147 5.99418127873245
H
-
3.38766755461806 7.77981618392482 4.96213614082651
H
-
3.30808521691164 9.28457815776940 5.93656934902997
H
-
4.25506031976210 7.88848745577558 6
.52278583232409
C
-
2.22907665323317 6.07269748130296 6.83695916524290
H
-
3.17558342507999 5.80446806921875 7.35350251558310
H
-
1.39465656637634 5.62447842845230 7.40877835056965
H
-
2.24842767284606 5.60454
930099522 5.83206604716416
C
-
0.39649635059226 4.31268650296668 2.37025602701542
H
-
0.41128907521912 5.23674777964370 1.75334595973319
C 0.25865320766580 3.20895257732698 1.52596936646964
H 0.3145103222532
1 2.23592463974415 2.05301930013755
H 1.28138561778902 3.48143466129928 1.20444736150825
H
-
0.34171689717247 3.04373714278291 0.60395435956976
C
-
1.86769348254608 3.98964590087375 2.69047534428527
H
-
2.44715743674944 3.86866370281250 1.74934779676477
H
-
2.34221865802593 4.80007671179467 3.27961924302115
H
-
1.97967019097107 3.04400085855801 3.25797582505084
C 0.00135239892017 3.69899710017537 5.2609790
4395734
H
-
1.08276510329681 3.87254417554949 5.43023294228288
C 0.74470025113452 3.98249233152252 6.57383400695834
H 0.37482640353627 3.30486924486404 7.37289002378724
S
7
H 0.62194163799619 5.02328001206061
6.92128844970548
H 1.83336105552544 3.80479689765504 6.46120938809700
C 0.19432536015753 2.22044371895946 4.88176711818195
H 1.26208616643396 1.98340386612648 4.70105992010104
H
-
0.38436931282105 1.911
34464122529 3.99129093967901
H
-
0.13777498286106 1.57698900895854 5.72598348695721
C
-
2.91739286679878 9.47519675213652 2.69746052039038
H
-
2.24359734701632 9.93293846983435 3.44110151340041
H
-
3.96424048348969 9.52199486908423 3.06543861253627
H
-
2.85642217407602 10.04044869965096 1.74208875315558
C
-
3.41494683643687 7.27976338270351 1.65774321343016
H
-
2.97305202771391 6.28018813474502 1
.51643176124256
H
-
3.55481505662193 7.77047263725704 0.66975068224707
H
-
4.41243693013187 7.18207784614359 2.13997351245777
S
8
S3. Optimized coordinates of
(P
3
B
)Fe(N
NMe
2
)
(
S
= 2) computed using BP86
Fe 0.06537313449048 7.
36236255246192 3.81934435058915
P 1.74577998187020 8.26305867022299 2.19571958139976
P 0.39587121195856 4.93669359466599 3.93813403919523
P
-
0.43455197579509 8.21002358280695 5.94921505449975
N
-
1.30943043
458557 7.64082624619216 2.61218914609487
N
-
2.62161117685068 7.90699758690511 2.57633014368234
C 2.94609531946907 5.93522632764270 4.30947384851936
C 2.22358551032404 4.80702748241702 3.81370434205436
C
5.04402290195154 4.73889986102758 3.75508376984879
H 6.14579040515377 4.72687331256550 3.73156383714633
C 4.31464802111034 3.63524566729229 3.28345819121305
H 4.83209581905382 2.74770242968690 2.886460
38875401
C 4.72719352944781 10.37400285459974 5.05530382625307
H 5.40438748058836 10.85952574673490 5.77675676546546
C 4.36478662176545 5.86320053971985 4.25075143825476
H 4.95308902918959 6.72765638411435
4.59777706936753
C 4.61373754139959 10.87893846273872 3.74893388041573
H 5.19303392274508 11.76218125137066 3.43695831087314
C 2.91163246755856 3.67409562826984 3.31746154644516
H 2.35215590775215 2.8072
3211432739 2.94291207084910
C 3.97001571140147 9.25700106795382 5.44734582522134
H 4.06643572323875 8.88366729310363 6.47927522684633
C 2.00827947324790 7.16367720245904 6.56215237732590
C 2.98101517391908 9.13076528777137 3.23923046199887
C 2.83828047583063 7.18110434332838 1.08845134208924
H 3.40708481970998 6.61791520312152 1.85719696418394
C 3.73951236919104 10.25289185698612 2.843
81590294988
H 3.63927212642085 10.66677457687255 1.82805708593537
C 2.99864793755614 6.63933985177842 7.43205569767916
H 3.92542274025832 6.22601862470554 7.00253056484848
C 2.82232194505087 6.6068897754807
7 8.82556319747156
H 3.60886831898691 6.18042363677387 9.46915747803601
C 1.12539566809518 9.62511974374956 1.05096120374295
H 2.03175681916976 10.04507521883779 0.56116755706325
C 3.08060790227631 8.6
0213024483186 4.55780406292054
C 0.81963438482707 7.65824514434020 7.16455131147218
C 0.45445600796557 10.74310524250297 1.86322818660545
H 0.08574803289098 11.54170928302808 1.18425914739115
H 1.14914628405
814 11.21142893730549 2.58707763269666
H
-
0.41297785002171 10.34493511767320 2.42533784992026
C 0.63894693726126 7.62950608245553 8.56560138382466
H
-
0.29658210315752 7.99464754383868 9.01742085587486
C
1.63893858556754 7.10348018912630 9.39949780233990
H 1.48903834542463 7.06938261525237 10.49004941587682
C 3.84696094025181 7.94511951857351 0.21897300869922
S
9
H 4.53613648404122 7.22540074104792
-
0.27313995
954917
H 4.47059959340493 8.64374096220215 0.81021157914228
H 3.35185640960453 8.52033531443051
-
0.59147156705105
C 0.18550929683521 9.09337648807946
-
0.04437668171559
H
-
0.64448949973512 8.50925910632186 0.40434976216670
H 0.70725870548227 8.44502609470052
-
0.77404875081557
H
-
0.25137456479638 9.94207921938470
-
0.61353521799525
C
-
0.56200229982989 10.09092250571717 6.
16023484758993
H
-
1.32886719180593 10.36634253958158 5.40180398667999
B 2.28129913778651 7.26091673519705 4.96968893012430
C 0.75314215850736 10.77901744611317 5.77551774096737
H 0.62414108279941 11.882066263
24558 5.78670829146308
H 1.10311872723101 10.48414942411752 4.76971380665658
H 1.56228636357783 10.52698939396033 6.48952855154265
C
-
1.03523921119992 10.57961943088136 7.53870838742063
H
-
0.30753469056572
10.31048571630655 8.33146830322364
H
-
2.02817823377379 10.18625406642645 7.83256957332547
H
-
1.11294922354827 11.68806990912611 7.53362804754690
C 2.04292622154240 6.15787624190894 0.26460172230527
H 1.533
95235505908 6.62013438099524
-
0.60443129745166
H 1.27072451004542 5.65629218547234 0.87561972117237
H 2.72578198787680 5.37703058006591
-
0.13187318574342
C
-
2.07838512408392 7.66247614719169 6.7059136772423
6
H
-
2.05879713635052 8.07067502774234 7.73990500241374
C
-
3.28876626753174 8.25418120534992 5.96926043497181
H
-
3.33008684503926 7.88689388375611 4.92297276068674
H
-
3.28211188230708 9.36171459191371
5.94482688446536
H
-
4.22695777837362 7.94283483327745 6.47633688946751
C
-
2.20204710152425 6.13798356543283 6.80602879740876
H
-
3.14562887325682 5.86816481196725 7.32664664474196
H
-
1.36506826115141 5.684
55001763026 7.36975168309111
H
-
2.23157736452015 5.67669801339709 5.79851107953484
C
-
0.47987365071755 4.23093080989355 2.40517612707650
H
-
0.52983383485584 5.15179104091826 1.78495792266041
C 0.14710860233471 3.11987708971325 1.54848219752495
H 0.23503568585678 2.15317221261377 2.08298984601850
H 1.15041070691989 3.39544285239460 1.17273912145282
H
-
0.49549722898684 2.94001056992641 0.65
867006815850
C
-
1.93496501605165 3.89831177288084 2.78613099270929
H
-
2.54683451809953 3.76451777197432 1.86847593185050
H
-
2.39809334305085 4.70975311018663 3.38355779668210
H
-
2.01740883750055 2.95781270
266559 3.36703812860129
C
-
0.00131727259341 3.65503275122627 5.29430769810244
H
-
1.08669212310130 3.80848286339079 5.47569253613599
C 0.75231145876824 3.97416948796108 6.59233827196553
H 0.40881634222420
3.29960516987559 7.40537046989826
S
10
H 0.60786784880660 5.01651160252187 6.92588837101674
H 1.84330053863645 3.82082628541008 6.46808568621952
C 0.22001017490296 2.17697672520329 4.92938071737650
H 1.2908
7269540881 1.96258977160201 4.73899942178887
H
-
0.36092031208815 1.84680167854888 4.04815428360115
H
-
0.08883441607197 1.53603532031557 5.78395761914531
C
-
3.02394200260447 9.31812329886461 2.639960063560
09
H
-
2.46325026285748 9.81302361352221 3.45393912668045
H
-
4.11165120950557 9.39936462412224 2.84384667255117
H
-
2.80101058251839 9.85012406357816 1.68368747000594
C
-
3.42297858704055 7.12560941730923
1.62711832169084
H
-
3.15280949535836 6.06002511304166 1.71884544685971
H
-
3.23676760764207 7.44756608867405 0.57307168117310
H
-
4.50343722563226 7.24963145111088 1.84711442052898
S
11
S
4
. Optimized coordinates of (P
3
B
)Fe(NNMe
2
) (
S
=
0
) computed using
ZORA
-
BP86
Fe 0.02731967295195 7.28273257640431 3.78497296538177
P 1.57070968003569 8.15894453028884 2.31566237567483
P 0.53528362311878 5.09325703257269 3.90806272623956
P
-
0.43059838972645 8.03692178076039 5.83462525537090
N
-
1.40660814678523 7.67382902435872 3.02038411694123
N
-
2.49354275641127 8.13885792541442 2.45888995954807
C 3.07014028259580 5.90702344411234 4.
38648198496217
C 2.36165200341204 4.79954884566539 3.84673324350177
C 5.16773314453674 4.67829878134598 3.94971032257317
H 6.26521338347765 4.64686351657007 3.97809634542047
C 4.44555247078462 3.5877999070
8351 3.43638997705259
H 4.96908282144078 2.69793296078344 3.06360050820017
C 4.80564249192667 10.29866638646335 4.88745538135459
H 5.53425816360848 10.78697962732812 5.54861753373327
C 4.48541652106778
5.81471669074865 4.41678090213875
H 5.06769589787995 6.66665253860883 4.79391087788692
C 4.61134750855000 10.77913229692205 3.58090289493645
H 5.18410265592618 11.63991318873025 3.21228063854352
C 3.04161239
153623 3.64678463742180 3.39232410744197
H 2.49032841089199 2.79373044381574 2.98440438923411
C 4.06404075479138 9.19756368255389 5.35108803546827
H 4.22496115687830 8.84014835401076 6.37732469657658
C
2.03731632389167 7.15459529288230 6.56620702728878
C 2.90868381961023 9.06472646517907 3.22983340341448
C 2.62732177470336 7.03511035629677 1.14707396988892
H 2.93776360410167 6.24949512440396 1.8593357
1596137
C 3.66507998923246 10.15427754500858 2.74905406892034
H 3.51858200574834 10.53552404924129 1.73020159559007
C 3.03992916106793 6.72787945626285 7.47355476064770
H 3.99738427982349 6.35834997008126 7.08151626189111
C 2.83200254686686 6.72938103379492 8.86361441330405
H 3.62635464506033 6.37960231246809 9.53664517221226
C 0.96851494549193 9.52309102513770 1.108
70095873005
H 1.87132264978714 9.76931852993596 0.51274158078024
C 3.09918623818819 8.55547481662433 4.53634703684364
C 0.80569098192839 7.58068825625336 7.12405851403198
C 0.52851034927497 10.7942135341274
2 1.85333704090321
H 0.19880775769387 11.56337235074153 1.12818150532835
H 1.33593258547048 11.22980165412047 2.46349988849638
H
-
0.31886277036038 10.58396624460469 2.52813661495349
C 0.58904971559725 7.
58861279916945 8.51983108063555
H
-
0.37742120155139 7.90025897560034 8.93655371713538
C 1.60348857287407 7.16182445499789 9.39341487908190
H 1.43031777404514 7.15378010238047 10.47722853490731
C 3.902943354
96187 7.68485749956095 0.58811875429234
S
12
H 4.46607031966095 6.93760553817236
-
0.00433477219952
H 4.57176476271360 8.05140168184117 1.38304249427319
H 3.67950188322078 8.52984177678029
-
0.09159446531176
C
-
0.13370113489529 9.07130030487466 0.13400746457992
H
-
1.03946044665167 8.75305682100186 0.67535530152372
H 0.17730146241699 8.23956678320146
-
0.51481894472596
H
-
0.41343677040325 9.91602944901540
-
0.52551
487908352
C
-
0.57896029375516 9.95576945261936 5.99273090351103
H
-
1.29509229476144 10.20960210975353 5.18486271329394
B 2.29993244841795 7.21871479945008 4.96965171067708
C 0.75549050381675 10.6461607462203
1 5.68796023403895
H 0.61891762090692 11.74463811840448 5.67712732275062
H 1.17209693543228 10.34006470712234 4.71763015269718
H 1.51171066637741 10.40967269872226 6.45767073841857
C
-
1.13587351938859 10.47538299903983 7.33040478170652
H
-
0.48186611868104 10.18690198338616 8.17357911884547
H
-
2.16027730446546 10.13145498222462 7.55232888379019
H
-
1.16287997241093 11.58215316826418 7
.30985302211965
C 1.84220745805380 6.35636682526615 0.01105263187466
H 1.72054576381088 7.02806066420766
-
0.85780589434896
H 0.83973987297527 6.01431418997607 0.31911786107647
H 2.40050147186891 5.471223237
61357
-
0.34897097468593
C
-
2.09658577298264 7.55684417822004 6.65934971876711
H
-
2.06332383828882 8.05017579666185 7.64960134840265
C
-
3.31176849543365 8.09924379366305 5.89395885211323
H
-
3.38680525332516
7.61946010127355 4.90193421709821
H
-
3.27728511605777 9.19259371496489 5.74670382091917
H
-
4.24324535492590 7.86971927970231 6.44648612450507
C
-
2.25037508778709 6.05097697245370 6.89348105763847
H
-
3
.19506709643177 5.84583128730458 7.43340391089764
H
-
1.42490000327477 5.63293606329693 7.49252031458819
H
-
2.29065361048590 5.50699306879753 5.93305908181799
C
-
0.35358192540017 4.38586237096184 2.3439642
5485877
H
-
0.38737217269680 5.30797276408856 1.73522551501748
C 0.33639254039628 3.30629502155624 1.49442115701446
H 0.40314948945477 2.33004736912725 2.00558195302384
H 1.35364029294910 3.60331732294670
1.19167404022555
H
-
0.24872541862114 3.14560561742983 0.56729243804884
C
-
1.81317821991597 4.01614638792895 2.66655248493338
H
-
2.38500136702151 3.88409313977418 1.72711467508644
H
-
2.31150331027004 4.
80543353461058 3.25637774903549
H
-
1.89702320477950 3.06791442777400 3.22562995497903
C 0.02891974693301 3.80745993298123 5.25785391287024
H
-
1.05385806907663 3.99072401750654 5.39029514388674
C 0.74119937651943 4.05744525215721 6.59413614823819
H 0.37002766287036 3.34131426039511 7.35263932563481
S
13
H 0.58902093323909 5.07416458765608 6.98207048911085
H 1.83115662858393 3.90525815351025 6.496
82762314527
C 0.22927572370300 2.33149795668388 4.86609245250836
H 1.30102322613752 2.08814148033840 4.75734445810863
H
-
0.28767609070406 2.03871070910348 3.93880702070291
H
-
0.16480275663541 1.68723114091
790 5.67625446360310
C
-
2.97612061890685 9.50499039057135 2.67585572764266
H
-
2.20287267664861 10.06699448712443 3.21843971910894
H
-
3.90954236342667 9.50528004188752 3.27367730597464
H
-
3.17616235665483
9.99984969373729 1.70601175518000
C
-
3.41370026541716 7.21755644495797 1.78822957159473
H
-
2.84600791814339 6.34544329725763 1.43234372194317
H
-
3.88079919928660 7.72590061392420 0.92487500875458
H
-
4.2
1714421844329 6.87259226875787 2.47259234477960
S
14
S
5
. Optimized coordinates of (P
3
B
)Fe(NNMe
2
) (
S
=
1
) computed using
ZORA
-
BP86
Fe 0.12279111018159 7.41554644911796 3.82517548041538
P 1.66644741032993 8.18775975394903 2.21269611030558
P 0.43982382420510 5.00292182061313 3.93889641582616
P
-
0.46352300005089 8.13221644659527 5.94834159060220
N
-
1.41042572239953 7.55273802759779 2.9
5346276767684
N
-
2.48976915512724 8.04631082943328 2.46785455098071
C 2.97690094831510 5.96157248995586 4.34739693741636
C 2.27859984152569 4.82150399896059 3.84930934355586
C 5.09340866404770 4.7737362952
2388 3.85162908025698
H 6.19182493549437 4.77136644783610 3.84599504725776
C 4.38349306477653 3.65653801153933 3.38095742663979
H 4.91548532137284 2.77248307600249 3.00626994917744
C 4.72195363837812 10.39196979414349 4.93641653550449
H 5.41098288323416 10.89754888174242 5.62659956769023
C 4.39606436111164 5.89807614459470 4.32463297245276
H 4.97025118685453 6.76880215703989 4.670
01883283591
C 4.59948407425301 10.84615232874358 3.61120698614190
H 5.18477117561784 11.70515221607632 3.25869418410587
C 2.97834536210242 3.68236887533215 3.38739492999540
H 2.43433063820861 2.8084187120415
9 3.01500053744183
C 3.96298651251414 9.29570954213884 5.38125894905793
H 4.07210673671501 8.95923392676019 6.42136465124090
C 2.01145405210814 7.18704941314729 6.56653183038328
C 2.93608844252035 9.1
0601730110372 3.20072481052979
C 2.74840625215210 7.05380499011761 1.10080493695227
H 3.14226294094161 6.35593058041079 1.86174712271358
C 3.70672872707384 10.19545427777441 2.74157703313659
H 3.60606317492
520 10.55911054896254 1.71042383681300
C 3.03261690139158 6.71767208277622 7.43275653596893
H 3.97538527057456 6.35542467310762 7.00043632973098
C 2.86453417942983 6.66894477674399 8.82724648614796
H 3
.67383237312515 6.28558902869788 9.46336437297161
C 1.04099110217586 9.52812585900428 1.00518329154464
H 1.93267636519787 9.83321948731353 0.42082935844656
C 3.05180120830771 8.61890815458315 4.5305762049
4725
C 0.80379255288034 7.61211873547110 7.18156061885585
C 0.51876140532381 10.75739330524643 1.76675200740524
H 0.16088190131044 11.52365342728947 1.05222602383728
H 1.29356589095802 11.22108089681659 2.39908077100194
H
-
0.32858258647236 10.48534014946273 2.42013831963669
C 0.62586582511926 7.56930861676520 8.58249572076164
H
-
0.32361591703908 7.88164538992309 9.0
3693101805189
C 1.65707913674232 7.09436312195647 9.40969248205661
H 1.51490941188731 7.04582663415305 10.49700227802004
C 3.94371115072089 7.75505594481528 0.43897758300349
S
15
H 4.55830925374052 7.00624846074
498
-
0.09706687032000
H 4.59605002910328 8.25320212860873 1.17482191601215
H 3.62593177763385 8.50600371854129
-
0.30962363975651
C
-
0.02343304233822 9.00618160882930 0.02413551078966
H
-
0.87925268344272
8.56781951417681 0.56531453425606
H 0.36540004667298 8.23709808569826
-
0.66085089264517
H
-
0.40286305457519 9.83996972248415
-
0.59777861650210
C
-
0.60314116667921 10.03828962639957 6.16742223588239
H
-
1.3835
9288661489 10.31563561620659 5.42908783597159
B 2.22681148298220 7.28485739285266 4.95331078438110
C 0.70201955429513 10.73635476004432 5.76534497463122
H 0.56802033880545 11.83488981286158 5.78719065739382
H 1.03799241162783 10.45156255182682 4.75574129145958
H 1.52092533166712 10.48358994220072 6.46163617044611
C
-
1.05459712384253 10.51463709299842 7.55798921167387
H
-
0.32494897005149 10.22209488368836 8.3
3484972313429
H
-
2.04671125788814 10.13264393267079 7.85468048548902
H
-
1.11523706246617 11.62019108649497 7.56965928471895
C 1.95888073318416 6.22838966598434 0.07098157581099
H 1.73530973032057 6.811452914
08377
-
0.84031028278846
H 1.00612297505248 5.84427897824082 0.47165888914687
H 2.56324183302419 5.35810730896349
-
0.24721488711082
C
-
2.11894273949788 7.60331974141671 6.74156437671935
H
-
2.09242777114363 8.02555666610323 7.76520293178790
C
-
3.33414056792537 8.18990201888844 6.00690958890561
H
-
3.39171926143246 7.79719511008554 4.97650451319329
H
-
3.31779792262750 9.29259395160724 5
.95604377447895
H
-
4.26685568173305 7.89910277231632 6.52735080587353
C
-
2.24720664655301 6.08082315716097 6.86116396011529
H
-
3.19765974543039 5.81725821103345 7.36393590237559
H
-
1.42358077995446 5.63969
107774635 7.44633749822024
H
-
2.25108497375646 5.60979339180607 5.86220412398517
C
-
0.41757621299800 4.30310314224336 2.36937578608602
H
-
0.43720296024067 5.22389921508981 1.75449027189891
C 0.248045163311
91 3.20033114548979 1.53133175899490
H 0.30339855932650 2.23173557576551 2.05811416514643
H 1.26844169820435 3.47693137453179 1.21970055961610
H
-
0.34349325261964 3.03373829089429 0.60888828897772
C
-
1.88581911669006 3.97075110487830 2.69605786380653
H
-
2.45878962919612 3.82281160919712 1.75962055202979
H
-
2.36849703045906 4.78746490626421 3.26195764210106
H
-
1.98780277086674 3.04088319198002 3.283200
58545698
C
-
0.00655215151017 3.69453251224223 5.28471325469436
H
-
1.08839612348531 3.86270575895842 5.44950376707054
C 0.73698125053160 3.98318119168143 6.59691223863223
H 0.37659219429555 3.30062751173355
7.39063490113076
S
16
H 0.60280421462922 5.01738691331430 6.94768189218718
H 1.82332407418387 3.81800347133392 6.48155263391608
C 0.19926235052349 2.21828935309020 4.90142287363666
H 1.26598039491326 1.99
353840441554 4.72387527308901
H
-
0.37291543722552 1.90924896481147 4.01183848349707
H
-
0.12889913589214 1.57389757944262 5.74093056264491
C
-
2.92265391197077 9.44217642352127 2.68780936418308
H
-
2.28672466466033 9.87809052739103 3.47101947936112
H
-
3.98053254036513 9.46872010161127 3.01104859802272
H
-
2.82377252840071 10.03313974524669 1.75605718380987
C
-
3.36949529527167 7.26341378859127 1
.57780272782639
H
-
2.90447065030413 6.28175629522701 1.41533026743105
H
-
3.49417873517264 7.78189491899870 0.60676632929703
H
-
4.37022348576328 7.13164845820931 2.03443350823063
S
17
S
6
. Optimized coordinates of (P
3
B
)F
e(NNMe
2
) (
S
=
2
) computed using
ZORA
-
BP86
Fe 0.07210871804841 7.36405833278484 3.82327150540664
P 1.73936739191001 8.24871698873393 2.18988740787151
P 0.39028578881462 4.94209203010598 3.93050245430633
P
-
0.4371
1868791650 8.21247598123705 5.95027965551195
N
-
1.29962684632841 7.65993220321321 2.62124241697617
N
-
2.61960456898304 7.91324657577248 2.59003761886079
C 2.95123654687172 5.93676758941569 4.3095896330626
7
C 2.23270597979976 4.80842139048880 3.80952137790134
C 5.05179954783213 4.74401909580112 3.75305393170369
H 6.14972535989912 4.73410302131823 3.72974046774636
C 4.32426055682259 3.63937866274157 3.2
8013415144587
H 4.84154372984458 2.75596652373620 2.88427161487277
C 4.71987635873663 10.38177852402740 5.05631505609870
H 5.39241461660697 10.86897173166457 5.77509575065041
C 4.37037483573126 5.86655922963
944 4.25086924693235
H 4.95532540028470 6.72974219651739 4.59629049836414
C 4.60954167960594 10.88158578582552 3.74746865327331
H 5.18691952533307 11.76102885392055 3.43464838108002
C 2.92046786624832 3.67595463266389 3.31288671402981
H 2.36382304230816 2.81148242891893 2.93808160003381
C 3.96313298754324 9.26484666236507 5.45072323261264
H 4.05694351773629 8.89634241354928 6.481
13439514073
C 2.01259729047342 7.15897725866747 6.56892898333676
C 2.98000229382801 9.13050192068645 3.24174877440991
C 2.85328683120441 7.16071215838896 1.07744931511540
H 3.41066073583681 6.5934671445136
0 1.84636768282009
C 3.73813400815756 10.25083699871010 2.84168195149751
H 3.64030492664461 10.65813368442363 1.82680579559233
C 3.00425254647777 6.63430806544256 7.43786698042079
H 3.92685019025195 6.2
2097921262224 7.00790861006407
C 2.83003102861119 6.60135310532010 8.83201937400221
H 3.61439354207392 6.17516578103283 9.47181755338049
C 1.11720317183424 9.62046710643805 1.02970403144297
H 2.02214251458
515 10.02657439617780 0.53417734384320
C 3.07561833306375 8.60541276281632 4.56180898793884
C 0.82710328081331 7.65502903118137 7.17532881084479
C 0.46024702740237 10.75090933804172 1.83767671553129
H 0
.09455192120042 11.54176437037445 1.15461267290535
H 1.16266831749322 11.21925044912573 2.54783116408548
H
-
0.40328435891079 10.36706839523036 2.40804400737949
C 0.64706606998106 7.62807335428136 8.576170235
45940
H
-
0.28428697937085 7.99419888679152 9.02733971751250
C 1.64827602896425 7.09979936914806 9.40834682152342
H 1.50069770536005 7.06565962228028 10.49535113851492
C 3.86988377692173 7.93555203680748
0.22621753780760
S
18
H 4.55795461516708 7.22258418347421
-
0.26801208311792
H 4.48800548406826 8.62030624544562 0.83177151464642
H 3.38284471424347 8.52089540767771
-
0.57623334528189
C 0.16556660762995 9.08551901096324
-
0.05489196471119
H
-
0.66270669723473 8.51518408352376 0.40450829127065
H 0.67611779767373 8.42872283510572
-
0.77868900033003
H
-
0.26539920099696 9.93037082116490
-
0.6
2628935675671
C
-
0.56661389334756 10.11085792211598 6.16599773750013
H
-
1.33408832726890 10.38548691433514 5.41353250076957
B 2.27775839283379 7.25988705896691 4.97280941646477
C 0.74846342345797 10.800737214
43635 5.78083923089114
H 0.61635837300323 11.89937153743601 5.79394354168501
H 1.09734741593731 10.51054385659030 4.77735742628560
H 1.55536836274043 10.55024286654483 6.49190482169823
C
-
1.03580906401374
10.58882818369212 7.55013424062882
H
-
0.30878968994841 10.31177991550546 8.33512212746136
H
-
2.02572671737854 10.19619402890529 7.83984643952268
H
-
1.11074122236630 11.69332113512065 7.55300123771988
C 2.064
66007639405 6.14687723497751 0.23436727545123
H 1.57315263184470 6.61622956415311
-
0.63575082479973
H 1.28573959007163 5.64194433345503 0.82666815772977
H 2.75076826935399 5.37124374479570
-
0.15520624251789
C
-
2.09265625947216 7.66340720920386 6.72239034449480
H
-
2.06506376153461 8.07297720344119 7.75144280944917
C
-
3.30532484809921 8.25637252660451 5.98917711485295
H
-
3.35127736278170 7.88909696255246
4.94742863589120
H
-
3.29621537933980 9.35998736062626 5.96638263832431
H
-
4.23735726281239 7.94682529575495 6.49987220717771
C
-
2.21546878269908 6.13820284313559 6.82685412889166
H
-
3.15854886569834 5.8730
2179701327 7.34211655309689
H
-
1.38446372379700 5.69121796171880 7.39670262691147
H
-
2.23941994933919 5.67387136672420 5.82538938377074
C
-
0.48997237764762 4.22279501737357 2.38436106664075
H
-
0.53949734849877 5.13918631022061 1.76384352314430
C 0.14818747401343 3.11054058946685 1.53642561765595
H 0.23008648788999 2.14850827576516 2.07193794604867
H 1.15183182430850 3.38596938053056 1.17
345109792407
H
-
0.48287849054370 2.93100095471937 0.64351778511086
C
-
1.94439412055838 3.88236320815853 2.76407675379436
H
-
2.54744263129079 3.73299816605668 1.84788197644715
H
-
2.41670230590832 4.69402778
398921 3.34645203888307
H
-
2.02020398297801 2.95176734508527 3.35419266359107
C
-
0.01154099973087 3.64799723421330 5.29962255145812
H
-
1.09443571639738 3.79712881487886 5.47706512608549
C 0.74287048307307
3.96945931890037 6.59721405253758
H 0.40256536305145 3.29491642582987 7.40620727729012
S
19
H 0.59577909840052 5.00713847390997 6.93177844699357
H 1.83018453560331 3.81936634089582 6.47153407352606
C 0.220
06432322935 2.17269653402945 4.92823416187893
H 1.28873237116809 1.96967959293473 4.73652113133290
H
-
0.35828734034519 1.84358947806769 4.05008871952695
H
-
0.08196302191801 1.53025696661934 5.778700183527
68
C
-
3.03334340714506 9.32375212234405 2.66645327331394
H
-
2.48197752971802 9.80967997554840 3.48669777616645
H
-
4.11857493019138 9.39146616202857 2.86629044525727
H
-
2.81085462840907 9.86433035156580
1.71966075142131
C
-
3.41076749162639 7.13911840262127 1.62223740542909
H
-
3.12701324058982 6.07964796395790 1.69471443812549
H
-
3.22816401882666 7.48355165028678 0.57912683775847
H
-
4.48842667435231 7.24
509323189777 1.84487532474873
S
20
S
7
. Optimized coordinates of (P
3
B
)Fe(NNMe
2
) (
S
=
0
) computed using
M06
-
L
Fe 0.13856123386008 7.28856111572454 3.82487131979656
P 1.67341210253822 8.20499312508367 2.41428698167745
P 0.52583353137719 5.09940889391747 3.99466028981836
P
-
0.33980992763047 8.06606955487742 5.81606224840983
N
-
1.26643646932037 7.63085273091195 3.00196594578759
N
-
2.34795869474331 7.99367987816076 2.
37922019887749
C 3.05149401914722 5.88678412388329 4.33420120879878
C 2.30613835752547 4.80197807454191 3.81788227832323
C 5.08534054358212 4.68430283780975 3.68723689741523
H 6.17650553722086 4.6533675622
3382 3.62089144153459
C 4.32857637692483 3.62532612809428 3.18562646553484
H 4.81692604136913 2.76238897547138 2.72582839460393
C 4.76500608644361 10.30554333160890 5.05388101180536
H 5.46143592674048 1
0.78849097226109 5.74514528721427
C 4.45293813185729 5.78661693380959 4.26208583400931
H 5.06473233456370 6.61443844857269 4.63802659858430
C 4.54532929880007 10.86069121374855 3.79349753084289
H 5.06124416
588081 11.77609876595839 3.49274653315202
C 2.93801254516332 3.67708197869838 3.27071283605863
H 2.35143570478579 2.84114765402827 2.88383369567540
C 4.08557401829429 9.14971908712233 5.44389526537750
H
4.25774035991340 8.74489935143005 6.44707919450347
C 2.04915076590421 7.11295283022404 6.54620903823949
C 2.96129576785073 9.09550804626358 3.32676501066096
C 2.71350328996236 7.20871067946569 1.2041452
3568302
H 3.45578886366338 6.74788511397150 1.87689503430328
C 3.64545754461201 10.24564367188925 2.92249045537190
H 3.45794101093204 10.69509557853173 1.94168796005778
C 3.01258699235510 6.62816169393180 7.44619511621672
H 3.96207719900683 6.24390065644042 7.05559371809551
C 2.77423775635155 6.58321944795892 8.81931778813648
H 3.53461830710260 6.17747961214343 9.492
46575617557
C 0.98323329181538 9.54424594583559 1.30098443272333
H 1.85716205614412 9.98789948756367 0.79376460239349
C 3.15809094590814 8.52528070191490 4.59672335616760
C 0.83623664581147 7.5752853314485
9 7.09398177534260
C 0.33254820674505 10.64591159474150 2.12330361941229
H
-
0.17828594845745 11.37522656088987 1.47442397354025
H 1.07166432429174 11.19876464933198 2.71944285829958
H
-
0.40978535977119 10
.23920136660502 2.82591962444953
C 0.59167759361304 7.53968788260021 8.47262419482763
H
-
0.36946862951581 7.87411883719267 8.87652913797932
C 1.56024326954883 7.03687262976157 9.33899004753163
H 1.36451329
970065 6.98774169342898 10.41296896281093
C 3.47204546642036 8.05025792159680 0.18982736968900