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