ADTCN [1] 24 Fe 11.89866821676662 4.53527982783559 8.52246856815666 C 9.64165427756487 4.08224847364524 4.67603151027570 C 9.24477288213032 2.45535781438653 7.74952230810598 Fe 11.18053952510874 4.50580728464992 5.78603933419306 H 9.21207278696543 1.51396088462593 8.29525056272881 C 11.66482434893179 6.05892922988098 5.11987412761414 N 8.61869656401176 3.47548851954055 8.53610157793195 S 11.04262375079414 2.69394762048871 7.30369458673918 S 10.08333104450950 5.67284605886590 7.51804197534105 H 8.71679569534602 2.34308579074460 6.80291528314890 O 13.18305561259849 7.11827963619684 8.89747533435049 O 11.98246917976675 7.08773257623571 4.70283010913799 O 14.43003855681134 3.10906594406344 8.68290571740427 O 13.27429761377856 3.06605441460484 4.36383584647038 N 8.69567606741070 3.81324594645308 4.04866715264984 C 11.19695266324254 4.23269452402276 10.31236907730544 C 12.44114270653965 3.63996844111082 4.92024040601166 N 10.74390884607206 4.05389133524447 11.37253672690117 C 8.50267540663328 4.76433677834787 7.92286217297175 H 7.96244591270233 4.67721370089830 6.98046262980230 H 7.95798593179177 5.42941350302008 8.59079379147043 C 12.67354884394529 6.09206010903958 8.75889814638892 C 13.42567004552853 3.67515266442085 8.63068117102658 H 9.06617352104893 3.55192892167718 9.44293188387296 PDTCN [1] 25 Fe 11.90211189775400 4.54387207675996 8.54159820732843 H 9.04690691068844 3.54561965942135 9.49471087126653 C 9.65991460776637 4.07629791638898 4.68705044342265 C 9.26402892381229 2.39221667095023 7.70036657106029 Fe 11.18916826914603 4.49763382739030 5.80919745516987 H 9.22656987789607 1.43666722905317 8.22509743725351 C 11.68587594369752 6.04876595208345 5.14945205296079 C 8.56013530208132 3.45483852194941 8.52417753728095 S 11.04113418723362 2.68883872866071 7.33842261489069 S 10.07183152567169 5.66601015661515 7.53761040957921 H 8.77513900650089 2.26587963297255 6.73315177832530 O 13.15215821019904 7.15138402377460 8.85685141425724 O 12.01391760231977 7.07607961465388 4.73596640897172 O 14.46619232415521 3.16879898815615 8.61163447188694 O 13.28741269853705 3.04942991282315 4.40333395109640 N 8.71968137425016 3.81039411146599 4.04961703063136 C 11.33024939779082 4.25161107246118 10.37800373441818 C 12.45315348053898 3.62751221174332 4.95429652615730 N 11.00974213049109 4.08534506104173 11.48725465275044 C 8.47459304254947 4.82147004083200 7.87008002720206 H 7.95980284361456 4.75963971795710 6.91000559347627 H 7.91158166276779 5.50081194655999 8.51153352598076 C 12.65879161765327 6.11444232951982 8.74258281430555 C 13.44847934505920 3.71271225048911 8.59480072325113 H 7.53584781782469 3.10930834627648 8.70973374707601 ADTCN [1] + O2 (terminal) one electron reduced species 26 Coordinates from ORCA-job ADT_O2_endon_Fe0 Fe 11.85745334099950 4.67848889120311 8.49911747475826 C 9.73561289301236 3.98459752638437 4.82109449314764 C 9.22135544657057 2.55173144411451 7.70585309989565 Fe 11.31503958360602 4.46805680827901 5.85079903209925 H 9.12216561634856 1.63616686726950 8.28571045421456 C 11.59974973888660 5.92603699274643 4.88182542026845 N 8.57184819463684 3.62051889158758 8.40274282551931 S 11.06008875261919 2.71437656416853 7.41272323139388 S 10.10381116840541 5.77971427082188 7.38922308555070 H 8.76603603606429 2.41204665093010 6.72731449792704 O 12.84327819039555 7.19061749373735 9.58848737253560 O 11.77605672323212 6.86873967241771 4.25926095885683 O 14.07005819690653 5.27807753832276 6.69390959101326 O 13.01265364240404 2.71125928534119 4.25564424348510 N 8.79282012479972 3.70085377620830 4.20229722969315 C 13.29474717682079 3.67529544534795 9.27124265862685 C 12.35498128571600 3.40454671408451 4.88333864160711 N 14.16479042152689 3.06736802372643 9.74799381718383 C 8.49928966466979 4.88189723180764 7.73357330522808 H 8.01202023837382 4.76751921889926 6.76684498189560 H 7.93107100474236 5.57934423082313 8.34583829735494 C 12.44333390924086 6.20269107482045 9.17313248157352 C 12.97785868853940 4.96869999467635 6.99212154547750 H 8.98240046142292 3.73230781613287 9.32432135604601 O 10.76942159066191 4.23380848619805 10.17469482288478 O 10.60340790939664 5.16141908995045 11.10249508176207 PDTCN [1] + O2 (terminal) one electron reduced species 27 Coordinates from ORCA-job PDT_O2_endon_pos1 Fe 11.88478264637616 4.68012101399125 8.51987633255360 C 9.73081067811796 3.97478362917507 4.84916536131258 C 9.25646629396167 2.49304530740261 7.68042982762065 Fe 11.31256126216586 4.46369069186676 5.87435620277858 H 9.16245434321932 1.57010302134082 8.25380641914560 C 11.57699114348164 5.91863369626552 4.89658721215305 C 8.51044695956986 3.60508553278058 8.39866013753400 S 11.06302211631501 2.72084549844015 7.44990715072028 S 10.12027309517734 5.77282866447267 7.42987131982585 H 8.83634249262109 2.31890780778829 6.69017076618369 O 12.89070369011559 7.18416523937930 9.61003654323548 O 11.73734095704885 6.86108548068291 4.26897670114841 O 14.05866869133872 5.31146660843840 6.68000866997157 O 13.00673765782610 2.70046249583487 4.28272731983433 N 8.79312634871003 3.68991860015922 4.22308710925253 C 13.34813250667079 3.66514832859003 9.23061890193450 C 12.34959449463203 3.39704330183401 4.90780749151761 N 14.23098212060361 3.04622529728238 9.66815100683990 C 8.50128428336659 4.95795054037782 7.70689130771517 H 8.02769155415042 4.89018622658112 6.72732877095375 H 7.93066369479709 5.66689901009631 8.30787193827763 C 12.48696970869669 6.20014371633100 9.18816793995516 C 12.97356637776917 4.98373449982397 6.98855652261965 O 10.91197220861251 4.23967869022954 10.25615684226579 O 10.48005348721092 5.23027425505747 11.01475901093030 H 8.90476824716102 3.71232680918183 9.40625640477742 H 7.46518294028363 3.28630603659602 8.49051678894279 ADTCN [1] + O2 (bridging) two electron reduced species 26 Coordinates from ORCA-job ADT_O2_bridge_double Fe 12.11631948278129 4.59728671178315 8.61260183824871 C 9.40985916963353 4.05742327424433 4.87601938269533 C 9.52656019460983 2.56628061917116 7.65909320340563 Fe 11.21574049391093 4.44091622775313 5.45923358433455 H 9.52443473250410 1.69987079649320 8.31681388756917 C 11.31166742837402 5.89355793478387 4.44163623399192 N 8.82091193729412 3.62445973318587 8.32195879662906 S 11.32434413019988 2.84398395505838 7.18857874239377 S 10.46022718197657 5.72145020431406 7.34440556488743 H 9.04487984900802 2.30575815961701 6.72001763707071 O 12.76748020752842 6.99297008573053 10.15036087221063 O 11.40936768895756 6.85139005169276 3.82532785379222 O 14.45550285869377 3.01193384413506 9.34546634869134 O 12.19714700084482 2.51938812999042 3.49319954240969 N 8.35272657397045 3.81623651974172 4.45221223750354 C 11.08370378484636 3.98692007071364 10.13501984746132 C 11.81307448669670 3.28637021151569 4.24810455553692 N 10.53573428841078 3.64507278947777 11.10445736999475 C 8.80953870866670 4.94825939992715 7.76456593573574 H 8.23291098438715 4.98041195816787 6.84486783933612 H 8.35341993879192 5.61264481286380 8.49599278213113 C 12.52692173270064 6.05139116389288 9.55026130086328 C 13.52694504802365 3.63084648709560 9.10059592987036 H 9.11427146990358 3.66708335357732 9.28744878852862 O 13.26596583817992 5.35792977626400 7.20521102050799 O 13.10678478910435 4.70387372880932 5.92839890419944 ADTCN [1] + H+ (bridging hydride) 24 Coordinates from ORCA-job ADT_1_1_Hbridge_FeII_FeII Fe 11.86200979408326 4.52272203149780 8.35148588289288 C 9.85673754018183 4.18652081279786 4.78341816823005 C 9.12171533379257 2.50998415561191 7.76955385199873 Fe 11.22366774278796 4.57370962809975 5.83162377163810 H 9.16949809064709 1.53289673143786 8.25123270873697 C 11.65845380212588 6.12588995003334 5.08069231712452 N 8.62697890768086 3.49517850695367 8.60750750403936 S 10.98555895629926 2.72586077341676 7.20226630445248 S 10.07346810110131 5.69649808037904 7.48525859021510 H 8.62827338898141 2.41336684153295 6.78684041146325 N 13.17609860078210 7.19547300915209 9.14461962303932 O 11.94799630260806 7.13234244229530 4.62242533137568 O 14.29514576294974 3.01126791424722 8.89671883432419 N 13.25072936267064 3.00448412535991 4.11476290153927 O 8.96832252479552 3.91656983940896 4.11387764641677 C 11.12441543288352 4.26343383013758 9.95064269752446 C 12.48604216538774 3.59603009331155 4.76191761510436 O 10.76044190567889 4.14929472403848 11.02989819991071 C 8.42095060863548 4.68685505853504 7.95212008758285 H 7.95104225828979 4.63158127017426 6.95556622616763 H 7.91245206593120 5.43153648432241 8.56431793355943 C 12.67098162137420 6.18702720768457 8.85870519785043 C 13.34055873779462 3.60634815650380 8.68722038540958 H 12.51759099253669 4.84933833306773 6.85286780940361