68
Mol 1 Iridium
  Ir           0.0006378732     -0.2259433655      0.0624936128 
  P            2.2736766978      0.1853593722      0.0010315719 
  P           -2.2747987064      0.1784977251      0.0075847089 
  O            2.3985015575      1.8776893051     -0.1777802694 
  C            1.1957764256      2.5582675183     -0.2554460274 
  C            1.2174692823      3.9448612412     -0.4149127675 
  H            2.1585756948      4.4812670733     -0.4738333164 
  C           -0.0074098346      4.6145671737     -0.4976172489 
  H           -0.0091041658      5.6943625738     -0.6229086446 
  C          -1.2302277882      3.9397645758     -0.4255560926 
  H          -2.1730688063      4.4723040928     -0.4919011520 
  C          -1.2040994303      2.5533788019     -0.2641737721 
  C          -0.0029950725      1.8339628099     -0.1750609201 
  O          -2.4046917662      1.8686095252     -0.1879943748 
  C           3.2389276445     -0.0396100173      1.6211778577 
  C           2.4826712493      0.8110364141      2.6679785390 
  H           1.4301887479      0.5201021514      2.7337907382 
  H           2.5300878386      1.8774866907      2.4321730441 
  H           2.9459510885      0.6582996640      3.6505180094 
  C           4.7009265909      0.4366362556      1.5568737509 
  H           5.1196695258      0.4406241460      2.5710688435 
  H           4.7806853019      1.4521279414      1.1591716081 
  H           5.3264195533     -0.2268710236      0.9534917212 
  C           3.1759883766     -1.5199314986      2.0490584018 
  H           3.7249728367     -2.1776419367      1.3697454294 
  H           2.1430789447     -1.8729516038      2.1064993146 
  H           3.6296627113     -1.6225865655      3.0424948832 
  C           3.2458447885     -0.3435346349     -1.5441486838 
  C           4.5113161236      0.5000502578     -1.7961083351 
  H           5.2975350483      0.3150711006     -1.0623643660 
  H           4.2838180766      1.5685231676     -1.7948402503 
  H           4.9167437524      0.2402194089     -2.7819498145 
  C           3.6027430823     -1.8392523822     -1.4534352058 
  H           3.9949944438     -2.1741009286     -2.4215091112 
  H           2.7275621347     -2.4531343910     -1.2179269626 
  H           4.3764149487     -2.0347208309     -0.7048716956 
  C           2.2765411649     -0.1269452067     -2.7296894190 
  H           2.7762773184     -0.4306157000     -3.6582401722 
  H           1.9920131391      0.9247019079     -2.8297172911 
  H           1.3628240019     -0.7159168951     -2.6141067345 
  C          -3.2770188666     -0.0052591027      1.6122479968 
  C          -2.3241899798      0.4553936747      2.7403179560 
  H          -2.8395053132      0.3585804879      3.7043556522 
  H          -2.0336595533      1.5031966646      2.6184141294 
  H          -1.4129415004     -0.1482386244      2.7675722835 
  C          -3.6422696440     -1.4848140590      1.8365509579 
  H          -2.7672014659     -2.1373840232      1.7541392902 
  H          -4.4039870452     -1.8336271192      1.1327773955 
  H          -4.0535807520     -1.6037946738      2.8464007911 
  C          -4.5404340863      0.8767453075      1.6574491079 
  H          -5.3151819363      0.5444902676      0.9646147389 
  H          -4.3050467203      1.9201575653      1.4356290079 
  H          -4.9645214469      0.8316073547      2.6683594634 
  C          -3.2102144936     -0.4021076509     -1.5394469683 
  C          -3.1257802947     -1.9392389286     -1.6368020877 
  H          -3.5688779619     -2.2603399416     -2.5875044680 
  H          -3.6727899960     -2.4423836218     -0.8348964622 
  H          -2.0883505563     -2.2821905147     -1.6096846774 
  C          -4.6781492048      0.0564624791     -1.5973221788 
  H          -4.7743179936      1.1334280216     -1.4338813993 
  H          -5.3044277126     -0.4665438398     -0.8694358925 
  H          -5.0831416104     -0.1683445494     -2.5919984474 
  C          -2.4484702035      0.2120039503     -2.7364606066 
  H          -1.3922345267     -0.0717082370     -2.7254290137 
  H          -2.5106633655      1.3034370458     -2.7379150198 
  H          -2.8962367762     -0.1560415547     -3.6677494904 
  H           0.0225504460     -1.6695942513     -0.6230274388 
  H          -0.0150124046     -1.5038821753      1.0283845800
74
Mol 1b
  Ir          -0.0005950256     -0.3388077491     -0.0720705285 
  P            2.2982677117      0.0970876050     -0.0063893562 
  P           -2.2997304298      0.0976172716     -0.0100756563 
  O            2.3986605168      1.7647990061     -0.1336865616 
  C            1.1829906685      2.4477295997     -0.1352254210 
  C            1.2125764218      3.8407574211     -0.1722008249 
  H            2.1645494428      4.3618015157     -0.1867234413 
  C           -0.0003838881      4.5328875179     -0.1931837841 
  H           -0.0002638469      5.6188858207     -0.2208230772 
  C          -1.2134044860      3.8406902822     -0.1808187869 
  H          -2.1653254852      4.3615955638     -0.2019910381 
  C          -1.1839769675      2.4476587105     -0.1435097534 
  C          -0.0005997870      1.7020806438     -0.1088792060 
  O          -2.3995666444      1.7645161322     -0.1497146724 
  C           3.1579056747     -0.1926342603      1.6803716406 
  C           2.5125352599      0.7978035216      2.6757757351 
  H           1.4252863033      0.7000769803      2.6926038552 
  H           2.7664365250      1.8322153772      2.4299157440 
  H           2.8954620469      0.5827030286      3.6811920428 
  C           4.6775095992      0.0555486241      1.6966726951 
  H           5.0323255394     -0.0165473452      2.7327147353 
  H           4.9320061566      1.0544985139      1.3324562571 
  H           5.2349627690     -0.6843160901      1.1159302560 
  C           2.8613877049     -1.6346646900      2.1397214244 
  H           3.3190294890     -2.3835005996      1.4842121667 
  H           1.7844819610     -1.8158807940      2.1801887477 
  H           3.2747027026     -1.7839786679      3.1450796913 
  C           3.4450445839     -0.3774607138     -1.4582288258 
  C           4.7268606991      0.4827666716     -1.5256249623 
  H           5.4450021285      0.2510159852     -0.7398558268 
  H           4.4891793733      1.5483091054     -1.4745145587 
  H           5.2237538210      0.2957468897     -2.4858123832 
  C           3.7945198543     -1.8754045362     -1.3697192920 
  H           4.3438470810     -2.1756005296     -2.2708104806 
  H           2.8927378025     -2.4945763520     -1.3113908222 
  H           4.4288793039     -2.1074071739     -0.5087818667 
  C           2.6572620716     -0.1216651469     -2.7618512288 
  H           3.3059727444     -0.3608278404     -3.6140393825 
  H           2.3574409304      0.9270553774     -2.8494284565 
  H           1.7529437549     -0.7281665795     -2.8195714022 
  C          -3.1587382885     -0.1785671983      1.6790921315 
  C          -2.5103144969      0.8178518976      2.6665527473 
  H          -2.8926149440      0.6108688180      3.6738971617 
  H          -2.7624775199      1.8509608064      2.4134521606 
  H          -1.4232097622      0.7181548290      2.6830286243 
  C          -2.8647730308     -1.6177414754      2.1487490229 
  H          -1.7882109094     -1.8014849838      2.1877170830 
  H          -3.3260278145     -2.3703734361      1.5002189612 
  H          -3.2758042787     -1.7582313449      3.1563020429 
  C          -4.6778297797      0.0733252230      1.6942323337 
  H          -5.2375418552     -0.6706977563      1.1209988164 
  H          -4.9302617653      1.0693887141      1.3206596052 
  H          -5.0319976222      0.0119444893      2.7311823831 
  C          -3.4470027008     -0.3879470225     -1.4576963454 
  C          -3.7993687457     -1.8844334708     -1.3557100006 
  H          -4.3473494418     -2.1920953044     -2.2551050696 
  H          -4.4358956618     -2.1072093070     -0.4939790212 
  H          -2.8988902501     -2.5047515396     -1.2897180589 
  C          -4.7271884387      0.4739928256     -1.5326092907 
  H          -4.4873476556      1.5395369124     -1.4928720408 
  H          -5.4447751504      0.2519515350     -0.7434689358 
  H          -5.2256007395      0.2778117356     -2.4901690437 
  C          -2.6585246491     -0.1455761260     -2.7634497248 
  H          -1.7552980409     -0.7542693389     -2.8154279759 
  H          -2.3565688185      0.9016966579     -2.8605144827 
  H          -3.3075083224     -0.3913174248     -3.6135431050 
  N           0.0017378832     -2.4443058739     -0.1317265163 
  C           0.0059632593     -3.6031304146     -0.1824891106 
  C           0.0118126599     -5.0602191730     -0.2467383575 
  H           0.0542368840     -5.3956492775     -1.2877559404 
  H           0.8806238731     -5.4589819111      0.2860785516 
  H          -0.8950804023     -5.4629241442      0.2148166258 
  H          -0.0003793138     -0.2990825962     -1.7288050666 
  H          -0.0017267319     -0.3883057553      1.5996096117
77
TS 1 Iridium
  Ir           0.0008181325     -0.2790184335      0.0312855951 
  P            2.3276709152      0.1676409878      0.0294060030 
  P           -2.3250184112      0.1700188221      0.0330603326 
  O            2.3957952485      1.8336699592     -0.1192160992 
  C            1.1841205369      2.5123821110     -0.0408623170 
  C            1.2145072421      3.9050667981     -0.0929392953 
  H            2.1669535618      4.4229387973     -0.1380012014 
  C            0.0028711334      4.5980695467     -0.1030953617 
  H            0.0033548869      5.6837143231     -0.1379039309 
  C          -1.2094478826      3.9062019353     -0.0915827121 
  H          -2.1615091646      4.4248843413     -0.1359639323 
  C          -1.1800829186      2.5134881729     -0.0398098761 
  C           0.0017280478      1.7681355143      0.0457925774 
  O          -2.3926089541      1.8357101590     -0.1175608767 
  C           3.3203678491     -0.0253037757      1.6499350192 
  C           2.6174838117      0.8905687600      2.6816742290 
  H           1.5578630358      0.6696960178      2.8026565290 
  H           2.7285929911      1.9433232454      2.4098146644 
  H           3.0962940991      0.7419454894      3.6571441215 
  C           4.7821650260      0.4522129775      1.5405214271 
  H           5.2148521004      0.4695585633      2.5486199636 
  H           4.8508163180      1.4653583762      1.1354025460 
  H           5.4034041623     -0.2153551878      0.9376936965 
  C           3.2970352729     -1.4908755795      2.1271879886 
  H           3.9270781567     -2.1331163977      1.5048851530 
  H           2.2932896362     -1.9166563944      2.1433286091 
  H           3.6936576332     -1.5387710442      3.1482862451 
  C           3.3723839984     -0.3415134726     -1.4864944586 
  C           4.5483623222      0.6253377920     -1.7466438929 
  H           5.3158067806      0.5877621030     -0.9743324519 
  H           4.1992742552      1.6570359406     -1.8308970906 
  H           5.0242519990      0.3491961518     -2.6957357208 
  C           3.8843055185     -1.7838740991     -1.3039706859 
  H           4.3319769504     -2.1297203469     -2.2436820728 
  H           3.0731087694     -2.4758537119     -1.0520899809 
  H           4.6517782777     -1.8587767775     -0.5293871319 
  C           2.4557827435     -0.2960108675     -2.7279870353 
  H           3.0589644411     -0.5234253993     -3.6157314047 
  H           2.0100167747      0.6931071669     -2.8666886149 
  H           1.6441742418     -1.0231159511     -2.6638944742 
  C          -3.3126700534     -0.0226569094      1.6568280463 
  C          -2.6082708931      0.8926677536      2.6880050575 
  H          -3.0910786664      0.7488746247      3.6622772185 
  H          -2.7134450018      1.9454098402      2.4135037488 
  H          -1.5499719046      0.6669028387      2.8125367478 
  C          -3.2872019595     -1.4881460434      2.1341521710 
  H          -2.2824452559     -1.9116939775      2.1509094275 
  H          -3.9160082583     -2.1316257631      1.5118673000 
  H          -3.6843605778     -1.5364791117      3.1550661649 
  C          -4.7748390433      0.4543398778      1.5500215546 
  H          -5.3968564471     -0.2137866091      0.9486162365 
  H          -4.8445412034      1.4671504869      1.1441958940 
  H          -5.2058897400      0.4723876571      2.5587932616 
  C          -3.3741662026     -0.3401047705     -1.4795194767 
  C          -3.8839333096     -1.7830691381     -1.2963267807 
  H          -4.3335904989     -2.1290003096     -2.2350687441 
  H          -4.6494761558     -1.8590611028     -0.5198808350 
  H          -3.0712952044     -2.4741646575     -1.0467328780 
  C          -4.5517266122      0.6255984185     -1.7369892968 
  H          -4.2042601119      1.6579876170     -1.8198761673 
  H          -5.3186702402      0.5853908278     -0.9642660211 
  H          -5.0279626847      0.3503336958     -2.6861743055 
  C          -2.4602308082     -0.2930826299     -2.7229671401 
  H          -1.6472469648     -1.0187563644     -2.6604421788 
  H          -2.0164902250      0.6968120441     -2.8627494819 
  H          -3.0649168123     -0.5214968982     -3.6094356873 
  N           0.0006123935     -2.3796358885     -0.1951048502 
  C           0.0037935589     -3.5365571515     -0.2102958435 
  C           0.0103197386     -4.9911607884     -0.1365512350 
  H           0.0753886897     -5.4326181022     -1.1350471883 
  H           0.8652280879     -5.3217261946      0.4609467087 
  H          -0.9059388837     -5.3380755607      0.3504593692 
  H           0.0021162427     -0.0370487739     -1.5507864001 
  H          -0.0133846666     -0.6796887376      1.7800416212 
  C           0.0133933352     -1.5204957972      3.0462862473 
  O           0.0136521874     -2.6851114791      2.7318300806 
  O           0.0213049430     -0.7210660968      3.9446349876
71
TS 3
Ir            -0.0820111821             0.0202715392             0.1795008236
 P              2.2264971426             0.4725109544             0.2196339766
 P             -2.3855869397             0.4694608338             0.2469161256
 O              2.3159001766             2.1429185546             0.0292137323
 C              1.1033224737             2.8237912284            -0.0552572684
 C              1.1313377253             4.2152748296            -0.1466045809
 H              2.0795589471             4.7416576674            -0.1816840839
 C             -0.0858066488             4.9009624288            -0.1752051909
 H             -0.0867809480             5.9849102248            -0.2476753862
 C            -1.3014645593             4.2167891062            -0.0928595595
 H            -2.2496201751             4.7443739509            -0.0864446782
 C            -1.2712670490             2.8254191164            -0.0025522053
 C            -0.0842159720             2.0859610312            -0.0234692177
 O            -2.4806809341             2.1459183199             0.1352221309
 C             3.0592493394             0.2281818653             1.9156230191
 C             2.3890924807             1.2171960600             2.8955233904
 H             1.3094295041             1.0668906118             2.9654674561
 H             2.5707114761             2.2553237350             2.6063687226
 H             2.8133822539             1.0604502186             3.8942911734
 C             4.5733625650             0.5108515983             1.9295679932
 H             4.9289170529             0.4637230042             2.9662629580
 H             4.8080831050             1.5071236246             1.5452882153
 H             5.1421440441            -0.2297201269             1.3618663169
 C             2.7941119470            -1.2180247249             2.3846325497
 H             3.2684871677            -1.9602308450             1.7353563565
 H             1.7245573186            -1.4390680595             2.4200940742
 H             3.2089956403            -1.3488591602             3.3916638134
 C             3.3572057041            -0.0195463820            -1.2305532004
 C             4.6387068488             0.8385256631            -1.3192899015
 H             5.3654967360             0.6087608779            -0.5404302884
 H             4.4085066454             1.9057011700            -1.2780956396
 H             5.1208035115             0.6355653014            -2.2835414081
 C             3.7217057111            -1.5141442139            -1.1479729850
 H             4.2535844163            -1.8045319296            -2.0619825161
 H             2.8436280581            -2.1599639097            -1.0600430579
 H             4.3857392007            -1.7295427876            -0.3050686229
 C             2.5337737910             0.2554676381            -2.5107034116
 H             3.1535187390             0.0155386615            -3.3831063658
 H             2.2534110484             1.3106541513            -2.5835988485
 H             1.6279998802            -0.3487278130            -2.5646825420
 C            -3.2293385137             0.1463421555             1.9231730149
 C            -2.5697077689             1.0994353969             2.9448592796
 H            -2.9891063078             0.8931229447             3.9365870307
 H            -2.7646043406             2.1466996324             2.7013762069
 H            -1.4879828888             0.9584667699             3.0045654781
 C            -2.9545431416            -1.3153642339             2.3353861329
 H            -1.8834545556            -1.5266468758             2.3775556981
 H            -3.4122323202            -2.0348008843             1.6489946237
 H            -3.3829402116            -1.4921069956             3.3296038810
 C            -4.7462436043             0.4122636127             1.9409397475
 H            -5.3037681587            -0.3216552217             1.3536869721
 H            -4.9937317692             1.4142703679             1.5807254701
 H            -5.1028274300             0.3342953230             2.9753465466
 C            -3.4833200159             0.0398705566            -1.2470129964
 C            -3.7462146219            -1.4764189175            -1.2944975571
 H            -4.2990379407            -1.7181523199            -2.2103702115
 H            -4.3522420587            -1.8191001143            -0.4496833951
 H            -2.8161324124            -2.0501293539            -1.3097824497
 C            -4.8148794877             0.8210529092            -1.2723128473
 H            -4.6555107471             1.8894340861            -1.1061783875
 H            -5.5400675492             0.4574718605            -0.5444796980
 H            -5.2642645478             0.7010286498            -2.2657960952
 C            -2.6735870570             0.4737684320            -2.4923587667
 H            -1.7250923503            -0.0552795817            -2.5755083530
 H            -2.4786589999             1.5500009516            -2.4843999243
 H            -3.2663735415             0.2491981397            -3.3874341721
 H            -0.1460005818            -1.6498091174             0.4954305323
 H            -0.0601040953             0.2880387208             1.6931649089
 C             0.0852598080            -2.3502610894            -1.0839804257
 O             0.3870283955            -3.4561994528            -0.7834274038
 O            -0.1675934065            -1.5074538455            -1.9162261204
77
Mol 2 Iridium
  Ir           0.0032394647     -0.2900385940      0.0535981127 
  P            2.3336422196      0.1470393965     -0.0414671321 
  P           -2.3276612735      0.1528623500     -0.0145536414 
  O            2.4007216548      1.8181594989     -0.0977010302 
  C            1.1896570196      2.4940093137      0.0033719015 
  C            1.2202598944      3.8874824327     -0.0123621919 
  H            2.1719978898      4.4067803341     -0.0533310430 
  C            0.0086860682      4.5803863312      0.0099794442 
  H            0.0100971619      5.6665802451      0.0023131082 
  C          -1.2050347371      3.8909443398      0.0206356717 
  H          -2.1561337132      4.4129114099      0.0051151048 
  C          -1.1779742454      2.4973326898      0.0353862048 
  C           0.0056005718      1.7501878428      0.0779015736 
  O          -2.3932849992      1.8249252681     -0.0346452988 
  C           3.4203325091     -0.1679548805      1.4923137956 
  C           2.8614482838      0.7494197242      2.6064098911 
  H           1.7955153486      0.6191641733      2.7933793234 
  H           3.0493766302      1.8007931745      2.3747092492 
  H           3.3828498868      0.5104004792      3.5410440549 
  C           4.9040630308      0.2017850112      1.2976988181 
  H           5.4039880114      0.1333392350      2.2717164101 
  H           5.0263200466      1.2270483200      0.9383531201 
  H           5.4274355174     -0.4780304647      0.6202079367 
  C           3.3118032623     -1.6490351772      1.9083555230 
  H           3.7470219495     -2.3186736845      1.1597034055 
  H           2.2829972866     -1.9609200085      2.0952645904 
  H           3.8735678040     -1.7945073235      2.8389283700 
  C           3.2610619781     -0.2695162453     -1.6612761772 
  C           4.4598296897      0.6731312293     -1.9117079638 
  H           5.2792299973      0.5252079312     -1.2097755916 
  H           4.1542740191      1.7212207836     -1.8672715093 
  H           4.8516435431      0.4777887644     -2.9174602284 
  C           3.7171641996     -1.7414235217     -1.6386641150 
  H           4.1117088922     -2.0118866099     -2.6257472097 
  H           2.8856795451     -2.4204978097     -1.4201175337 
  H           4.5111052236     -1.9218869903     -0.9090335500 
  C           2.2788375289     -0.0748806726     -2.8370903642 
  H           2.8284420069     -0.2127981238     -3.7761143414 
  H           1.8464303941      0.9301425207     -2.8463309609 
  H           1.4615599639     -0.7977604299     -2.8109338173 
  C          -3.4041735609     -0.1949930715      1.5192682333 
  C          -2.8504830406      0.7118713453      2.6444363546 
  H          -3.3603724382      0.4491932378      3.5790512234 
  H          -3.0562002769      1.7638867520      2.4314284709 
  H          -1.7810423681      0.5956857077      2.8204725304 
  C          -3.2751177290     -1.6811666324      1.9107963748 
  H          -2.2423460538     -1.9806761325      2.0957391332 
  H          -3.6982619608     -2.3442938346      1.1493665418 
  H          -3.8375896953     -1.8504414648      2.8368925282 
  C          -4.8939617650      0.1576462003      1.3401834389 
  H          -5.4121514564     -0.5166337828      0.6532809557 
  H          -5.0335014926      1.1876961917      1.0015273897 
  H          -5.3864270693      0.0634578438      2.3158824560 
  C          -3.2663818894     -0.2283383302     -1.6368621640 
  C          -3.7103579043     -1.7039517561     -1.6481975241 
  H          -4.1153704481     -1.9515136122     -2.6370756303 
  H          -4.4933986068     -1.9106526785     -0.9136628992 
  H          -2.8705651245     -2.3814020288     -1.4582375830 
  C          -4.4744940883      0.7111926657     -1.8523772284 
  H          -4.1776722766      1.7601384533     -1.7773123337 
  H          -5.2892137751      0.5344714014     -1.1517852205 
  H          -4.8696390318      0.5436780216     -2.8618135083 
  C          -2.2965471723      0.0058912961     -2.8159039345 
  H          -1.4743728482     -0.7117526925     -2.8182347496 
  H          -1.8706135278      1.0136487140     -2.8010489403 
  H          -2.8542057776     -0.1092195475     -3.7532423342 
  N           0.0039010503     -2.4143922955      0.0440842487 
  C           0.0074429766     -3.5116064491      0.4122119306 
  C           0.0107348630     -4.8479777102      0.9853651156 
  H           0.9020175635     -5.4017730403      0.6770373648 
  H           0.0133901519     -4.7148249997      2.0725378325 
  H          -0.8805852406     -5.4040896982      0.6813273384 
  H          -0.0033668354     -0.1058984850     -1.5066315869 
  H           0.0110095859     -0.6718423103      1.9123590488 
  C           0.0195025692     -1.2323893722      3.0931568126 
  O           0.0203676305     -2.4575678402      3.0043312720 
  O           0.0239357303     -0.3677958743      3.9518057872
77
TS 2 Iridium
  Ir           0.0031143404     -0.1989890300      0.0367910116 
  P            2.3434950101      0.2342081271     -0.0753369269 
  P           -2.3384220527      0.2335056298     -0.0511617080 
  O            2.4053592629      1.9073155986     -0.0789596241 
  C            1.1889750064      2.5793425576     -0.0081219463 
  C            1.2154928847      3.9728171711     -0.0240474096 
  H            2.1659244540      4.4952885994     -0.0500277925 
  C            0.0014043232      4.6616740164     -0.0156959624 
  H            0.0011278908      5.7478182548     -0.0239486666 
  C          -1.2121130134      3.9718258892     -0.0132340033 
  H          -2.1630604658      4.4937769398     -0.0304312522 
  C          -1.1844067662      2.5786265824      0.0021461756 
  C           0.0027125351      1.8353331868      0.0438744957 
  O          -2.4006298978      1.9063429708     -0.0581272875 
  C           3.4930580923     -0.1782195097      1.3951432358 
  C           3.1313532102      0.7826631459      2.5520367323 
  H           2.0970493606      0.7131548297      2.8837676009 
  H           3.3438154974      1.8206012467      2.2837211236 
  H           3.7568515983      0.5200733861      3.4134313370 
  C           4.9945913204      0.0193322649      1.1070243953 
  H           5.5420668261     -0.1635283667      2.0396145169 
  H           5.2234253012      1.0405911799      0.7906630421 
  H           5.3863919620     -0.6801621416      0.3646453082 
  C           3.2297376775     -1.6407810867      1.8107279362 
  H           3.5129956532     -2.3464259489      1.0213074446 
  H           2.1823903187     -1.8049307226      2.0794101999 
  H           3.8466426835     -1.8711942552      2.6878176312 
  C           3.1924509654     -0.1236469560     -1.7519325351 
  C           4.4242326354      0.7783441066     -1.9934796052 
  H           5.2682054482      0.5395386537     -1.3491543180 
  H           4.1729828294      1.8331534706     -1.8565198657 
  H           4.7567295254      0.6433662131     -3.0299279274 
  C           3.5700132780     -1.6154576104     -1.8345208258 
  H           3.9413869843     -1.8401319989     -2.8420071420 
  H           2.7032041575     -2.2596932521     -1.6510749007 
  H           4.3566093493     -1.8901754999     -1.1269058121 
  C           2.1808808862      0.1934159135     -2.8766337141 
  H           2.6971491194      0.1209256020     -3.8414118029 
  H           1.7738538757      1.2054319720     -2.7913383392 
  H           1.3483489826     -0.5127271859     -2.8890374503 
  C          -3.4724134583     -0.1720034475      1.4327771020 
  C          -3.0939255482      0.7903181883      2.5831781068 
  H          -3.7091409201      0.5309673546      3.4529071027 
  H          -3.3075805859      1.8281589229      2.3154190815 
  H          -2.0557519462      0.7196635485      2.9021738603 
  C          -3.2112143776     -1.6346787917      1.8490574775 
  H          -2.1616769100     -1.8029077741      2.1064289204 
  H          -3.5064856401     -2.3411066088      1.0647669326 
  H          -3.8192533907     -1.8599321098      2.7336332585 
  C          -4.9760395643      0.0327157447      1.1607170592 
  H          -5.3799180126     -0.6665740060      0.4246677357 
  H          -5.2027504799      1.0543804418      0.8441140671 
  H          -5.5142176094     -0.1445760708      2.0997700286 
  C          -3.2063609485     -0.1283212045     -1.7171086581 
  C          -3.5928400759     -1.6184169902     -1.7895614505 
  H          -3.9752307909     -1.8450997221     -2.7924708796 
  H          -4.3740978428     -1.8856569492     -1.0732552896 
  H          -2.7279908276     -2.2668695802     -1.6118023687 
  C          -4.4357699828      0.7793517154     -1.9495709406 
  H          -4.1769863249      1.8333400807     -1.8209294180 
  H          -5.2737519064      0.5488468921     -1.2944674973 
  H          -4.7806609760      0.6409380188     -2.9814998171 
  C          -2.2050865177      0.1782054313     -2.8539662654 
  H          -1.3760713882     -0.5320131428     -2.8712650436 
  H          -1.7923723780      1.1887044805     -2.7782345873 
  H          -2.7317736312      0.1032781545     -3.8129057170 
  N           0.0066526554     -2.3402926645     -0.0709439063 
  C           0.0129675104     -3.4945273723     -0.0042767061 
  C           0.0228462540     -4.9370247711      0.1987263794 
  H           0.9109107487     -5.3836182340     -0.2578419831 
  H           0.0346675021     -5.1395225643      1.2744373656 
  H          -0.8688219519     -5.3927662049     -0.2406624054 
  H          -0.0050784765     -0.0886495528     -1.4957826411 
  H           0.0182093256      0.4096769759      2.2325471966 
  C           0.0187459089     -0.4200832192      3.0416209887 
  O           0.0146060834     -1.5914601779      2.5581572401 
  O           0.0224326175     -0.0081152102      4.2000664514
77
Mol 3b Iridium
  Ir           0.0117872308     -0.2507641151      0.0917309734 
  P            2.3460832560      0.1789363948     -0.0618136595 
  P           -2.3236064466      0.1926103863     -0.0194806355 
  O            2.4118444879      1.8443324005     -0.1665705393 
  C            1.1994246414      2.5250317362     -0.0596996071 
  C            1.2314517737      3.9160694332     -0.1291998309 
  H            2.1832269116      4.4314157507     -0.2039317929 
  C            0.0219675013      4.6122123051     -0.1153146420 
  H            0.0244538589      5.6973473543     -0.1640576949 
  C          -1.1921240030      3.9251127491     -0.0666794938 
  H          -2.1430337458      4.4472354378     -0.0930062210 
  C          -1.1663771918      2.5334716117      0.0013341703 
  C           0.0163993330      1.7862411668      0.0627153808 
  O          -2.3877556264      1.8614285106     -0.0461100430 
  C           3.4882945920     -0.1374271265      1.4356407780 
  C           3.1196958141      0.9338613444      2.4887622232 
  H           2.0485738455      1.0439690162      2.6592414543 
  H           3.5140416042      1.9107535656      2.1965279540 
  H           3.5839001622      0.6543065627      3.4429167192 
  C           5.0001084884     -0.0016221255      1.1703078826 
  H           5.5209032881     -0.1119832697      2.1299884847 
  H           5.2603883103      0.9829157995      0.7733007506 
  H           5.3956030893     -0.7706349870      0.5014990349 
  C           3.1867653841     -1.5547814366      1.9680797054 
  H           3.4787011590     -2.3307677200      1.2509886416 
  H           2.1278100123     -1.6740891003      2.2067912980 
  H           3.7708472031     -1.7215717440      2.8819606691 
  C           3.2126913891     -0.2910590311     -1.6985970202 
  C           4.4532905262      0.5867483769     -1.9796645068 
  H           5.2870057631      0.3822149186     -1.3102540681 
  H           4.2068282509      1.6491816935     -1.9091214227 
  H           4.7990988634      0.3882676783     -3.0015937050 
  C           3.5865193430     -1.7862069460     -1.6711436317 
  H           3.9798478870     -2.0805908328     -2.6520842385 
  H           2.7124837330     -2.4135654901     -1.4646877167 
  H           4.3551511653     -2.0152429093     -0.9283258791 
  C           2.2215641889     -0.0529686644     -2.8589735080 
  H           2.7478533284     -0.2180981778     -3.8070114807 
  H           1.8360228877      0.9708696935     -2.8628122607 
  H           1.3718409817     -0.7363078523     -2.8174492553 
  C          -3.4544951851     -0.1951677678      1.4708203872 
  C          -3.1059732584      0.8463781964      2.5591710975 
  H          -3.5551787853      0.5198124835      3.5053939437 
  H          -3.5275730663      1.8226529641      2.3050679899 
  H          -2.0368606779      0.9795318169      2.7246439599 
  C          -3.1157721779     -1.6228262403      1.9507912091 
  H          -2.0553013122     -1.7206823143      2.1923789495 
  H          -3.3805597948     -2.3784211636      1.2016750952 
  H          -3.7010470390     -1.8412438236      2.8529125494 
  C          -4.9711732227     -0.0894569167      1.2195607784 
  H          -5.3512317913     -0.8411385669      0.5226280731 
  H          -5.2611343962      0.9029473696      0.8651130874 
  H          -5.4812646245     -0.2526117190      2.1774529475 
  C          -3.2026264434     -0.2007014292     -1.6710208865 
  C          -3.5498118055     -1.7014414011     -1.7226851892 
  H          -3.9599166474     -1.9468186490     -2.7102452530 
  H          -4.2974076108     -1.9873268743     -0.9777660810 
  H          -2.6599184514     -2.3222344437     -1.5714606545 
  C          -4.4607141705      0.6706652081     -1.8888120923 
  H          -4.2330766316      1.7308145087     -1.7498127656 
  H          -5.2876069692      0.4069318508     -1.2319154056 
  H          -4.8077456568      0.5339343760     -2.9203802779 
  C          -2.2304264648      0.1218237250     -2.8275177430 
  H          -1.3720810372     -0.5514303657     -2.8409888592 
  H          -1.8573287158      1.1489925124     -2.7734655425 
  H          -2.7681527657      0.0087664668     -3.7767310877 
  N           0.0072906686     -2.3845832455     -0.0316968412 
  C           0.0042365024     -3.5422785516     -0.0483576448 
  C          -0.0001035116     -4.9999088134     -0.0236888631 
  H           0.8517065382     -5.3934471653     -0.5859949494 
  H           0.0682158258     -5.3486759293      1.0112168229 
  H          -0.9237678554     -5.3853258152     -0.4653431236 
  H           0.0024626884     -0.0721919650     -1.4569286912 
  H           0.0403795692     -0.8555126260      4.2646686285 
  C           0.0288834711     -0.2025678692      3.3595397966 
  O           0.0287287023     -0.8935923738      2.2687065452 
  O           0.0181507918      1.0195053507      3.5010033104 
79
Mol 4 Iridium
  Ir           0.0207653923     -0.3319908465      0.2195455157 
  P            2.3594919968      0.1172978862     -0.0614613951 
  P           -2.3198888405      0.0829265927     -0.0990460508 
  O            2.4233282731      1.7794328524      0.0719760358 
  C            1.2018378037      2.4492677874      0.0105616339 
  C            1.2246713019      3.8376682992     -0.1038706879 
  H            2.1723663503      4.3649562390     -0.1161518806 
  C            0.0095931692      4.5152527808     -0.2190003062 
  H            0.0061241396      5.5969742617     -0.3111193920 
  C          -1.1997296547      3.8188736569     -0.2389683831 
  H          -2.1486492529      4.3314100338     -0.3542225929 
  C          -1.1683652209      2.4307569065     -0.1215348041 
  C           0.0170475517      1.7022167506      0.0378234128 
  O          -2.3801705179      1.7468742942     -0.1894534738 
  C           3.5997256681     -0.4157501884      1.2920501985 
  C           3.3969084884      0.5445428880      2.4859495708 
  H           2.3512546115      0.6341148699      2.7803981711 
  H           3.7642351593      1.5460881855      2.2530595037 
  H           3.9648247837      0.1608864852      3.3418799715 
  C           5.0898975123     -0.3600135707      0.9051231677 
  H           5.6816536613     -0.6256491037      1.7893638720 
  H           5.3988442904      0.6407566923      0.5961508467 
  H           5.3524895527     -1.0715603352      0.1188542945 
  C           3.2405827834     -1.8610336880      1.6982623622 
  H           3.3629673284     -2.5622200064      0.8656433400 
  H           2.2132156598     -1.9392750125      2.0613369424 
  H           3.9141083514     -2.1863622681      2.4996115362 
  C           3.0590994823     -0.1235608775     -1.8241183312 
  C           4.3649716018      0.6771455999     -2.0428294833 
  H           5.2283165092      0.2426697397     -1.5435633194 
  H           4.2567255871      1.7158471468     -1.7194567980 
  H           4.5859672534      0.6874471217     -3.1160304163 
  C           3.2749127338     -1.6252479763     -2.0925826406 
  H           3.5988279786     -1.7634799510     -3.1307546952 
  H           2.3493054590     -2.1958254552     -1.9586263856 
  H           4.0474149008     -2.0613569764     -1.4519770701 
  C           2.0306810707      0.4316542259     -2.8367885959 
  H           2.4814312663      0.3964486534     -3.8349171182 
  H           1.7665041846      1.4727280529     -2.6309080568 
  H           1.1135739151     -0.1567862426     -2.8698349267 
  C          -3.5343865098     -0.2574993854      1.3319044291 
  C          -3.2309077914      0.7976450269      2.4207306268 
  H          -3.7764376971      0.5265326739      3.3324425919 
  H          -3.5633696478      1.7898747966      2.1081887055 
  H          -2.1699159534      0.8630872919      2.6625768624 
  C          -3.2480099065     -1.6783752859      1.8623422283 
  H          -2.2101035088     -1.7920976566      2.1843839581 
  H          -3.4585743224     -2.4467877021      1.1112740571 
  H          -3.8975329761     -1.8785610455      2.7224701905 
  C          -5.0306551202     -0.1356655885      0.9838809767 
  H          -5.3704952571     -0.9010112131      0.2825134348 
  H          -5.2790145440      0.8492682486      0.5817723815 
  H          -5.6088141938     -0.2662276355      1.9066292500 
  C          -3.0667973285     -0.3817620327     -1.7946307411 
  C          -3.4114232813     -1.8837411145     -1.8212056020 
  H          -3.7405476467     -2.1583697258     -2.8302087678 
  H          -4.2216240432     -2.1442142054     -1.1347444926 
  H          -2.5400024638     -2.5032265483     -1.5817409600 
  C          -4.3075323870      0.4800322118     -2.1285079921 
  H          -4.0885033888      1.5465887452     -2.0356166271 
  H          -5.1747879435      0.2489567268     -1.5133050194 
  H          -4.5893943478      0.2870689032     -3.1698533226 
  C          -2.0138760831     -0.0915728795     -2.8881780703 
  H          -1.1769239971     -0.7912252935     -2.8491747279 
  H          -1.6208092111      0.9275386147     -2.8272725764 
  H          -2.4930127166     -0.2033710824     -3.8673220325 
  N           0.0125177292     -2.4761549958      0.3261685771 
  C           0.0062966818     -3.6346065789      0.3274680254 
  C           0.0033354852     -5.0926262779      0.3012657312 
  H          -0.0192857594     -5.4445592281     -0.7347637103 
  H           0.9040761513     -5.4803649644      0.7861304152 
  H          -0.8760965186     -5.4785442525      0.8248741903 
  H           0.0254625509     -0.4075094727     -1.3260167572 
  N           0.0315490806     -0.2710713289      2.4891808981 
  C           0.0393223798     -0.2064307544      3.6456650133 
  C           0.0505880066     -0.0988985999      5.0991649409 
  H          -0.0289396679     -1.0912200245      5.5521875379 
  H           0.9820196669      0.3708286487      5.4291250273 
  H          -0.7926356370      0.5139050018      5.4315247059 
73
Mol 4b Iridium
 Ir             0.0072028747            -0.2091228335            -0.1234271929
 P              2.3317768279             0.2217788550            -0.0258966361
 P             -2.3349560916             0.1874000138            -0.0427335503
 O              2.3949349327             1.8643007455             0.2763607125
 C              1.1766152240             2.5178047855             0.3987016539
 C              1.1887249918             3.8825129766             0.6718733360
 H              2.1312925487             4.4059630221             0.7881423034
 C             -0.0343243870             4.5478742368             0.7830536715
 H             -0.0437551582             5.6128356075             0.9939849858
 C            -1.2453896667             3.8701577493             0.6263486457
 H            -2.1970171917             4.3837706760             0.7073995087
 C            -1.2095486561             2.5057575302             0.3530533815
 C            -0.0102491632             1.7785611111             0.2428969413
 O            -2.4155692873             1.8424039917             0.1804828916
 C             3.1698630963            -0.4469205945             1.5349298516
 C             2.0792807929            -0.3716396627             2.6298967696
 H             1.2207771579            -1.0148842499             2.3958414170
 H             1.7206092939             0.6507282951             2.7815280151
 H             2.4962799454            -0.7210857372             3.5813194093
 C             4.3714590621             0.4093766756             1.9836053195
 H             4.7106689830             0.0493578047             2.9619540034
 H             4.0978357686             1.4615491647             2.0881372038
 H             5.2180117287             0.3407722283             1.2992602225
 C             3.5910194507            -1.9146523825             1.3332274133
 H             4.4240230865            -2.0130714657             0.6319127616
 H             2.7619934590            -2.5371652564             0.9790673708
 H             3.9235502000            -2.3257853151             2.2932485278
 C             3.3623148008             0.0992965368            -1.6031485441
 C             4.8419074516             0.4650950921            -1.3744058692
 H             5.3681166392            -0.2802965605            -0.7725593922
 H             4.9513536776             1.4436123480            -0.8990532302
 H             5.3463180960             0.5116961139            -2.3463285149
 C             3.2401496038            -1.3254569537            -2.1805010411
 H             3.7870942620            -1.3701356056            -3.1288541460
 H             2.1977597472            -1.5891437107            -2.3831044070
 H             3.6687669854            -2.0856930016            -1.5215838958
 C             2.7516208250             1.1087066966            -2.6022691792
 H             3.2942164959             1.0300929355            -3.5506069470
 H             2.8416894389             2.1371557896            -2.2454339953
 H             1.6963489744             0.9057815617            -2.8060646650
 C            -3.1398611080            -0.4416360951             1.5550222789
 C            -2.2686033281             0.1260209768             2.7009368607
 H            -2.6654924131            -0.2333792506             3.6569390362
 H            -2.2767947908             1.2184982072             2.7232361299
 H            -1.2262760986            -0.2072129791             2.6351359407
 C            -3.0829087672            -1.9821321103             1.6014809053
 H            -2.0592225870            -2.3548710097             1.4956132451
 H            -3.7019929356            -2.4500272699             0.8319587565
 H            -3.4604455726            -2.3205114916             2.5732313516
 C            -4.5876564428             0.0471312731             1.7470962787
 H            -5.2858489272            -0.4491217426             1.0686743113
 H            -4.6753450052             1.1286903500             1.6147042684
 H            -4.9071718596            -0.1899872393             2.7685782193
 C            -3.4068048391             0.0248689925            -1.5960855125
 C            -3.7778083524            -1.4501241828            -1.8394195781
 H            -4.2502255546            -1.5403805273            -2.8240888578
 H            -4.4934259721            -1.8237941242            -1.1020000249
 H            -2.8984239174            -2.1035219564            -1.8366873772
 C            -4.6779167957             0.8980122453            -1.5126426940
 H            -4.4354276403             1.9420906455            -1.3033164767
 H            -5.3848603675             0.5494578230            -0.7593068056
 H            -5.1875158057             0.8580744494            -2.4821344528
 C            -2.5467457232             0.5410637426            -2.7730076470
 H            -1.6905914934            -0.1095147483            -2.9714278745
 H            -2.1802697195             1.5571071043            -2.5985111707
 H            -3.1665708117             0.5630415978            -3.6762511859
 N             0.0213641287            -2.3161923731            -0.4526296061
 C             0.0223973580            -3.4582248175            -0.6531411118
 C             0.0194478045            -4.8929757180            -0.9102961427
 H             0.9266879049            -5.3500319242            -0.5042943870
 H            -0.8527647257            -5.3566094204            -0.4397764977
 H            -0.0188834719            -5.0779296977            -1.9881786794
 H             0.0113491458             0.0248207126            -1.6403209033
73
Mol 4c Iridium
 Ir             0.0009838601            -0.2203307918            -0.1634854898
 P              2.2917619607             0.1995279814            -0.0134165193
 P             -2.2903447286             0.1990811917            -0.0221228119
 O              2.4000614140             1.8510771518             0.2610794479
 C              1.1847892365             2.5212674057             0.3576274664
 C              1.2123800415             3.8911290948             0.6087091825
 H              2.1638184441             4.4033629768             0.7108843572
 C             -0.0009981420             4.5740049144             0.7265997977
 H             -0.0013652703             5.6427373390             0.9214417077
 C            -1.2138610546             3.8912324783             0.6031390739
 H            -2.1658218297             4.4034256208             0.7006861061
 C            -1.1850774906             2.5212676216             0.3523997673
 C             0.0001656880             1.7797817087             0.2119086175
 O            -2.3999518203             1.8510424987             0.2506615705
 C             3.2656152726            -0.4212589446             1.5105368581
 C             2.2963405307            -0.2697404377             2.7048320667
 H             1.3755708295            -0.8397858150             2.5531908496
 H             2.0157954593             0.7763615856             2.8615328195
 H             2.7916486404            -0.6279593919             3.6166875033
 C             4.5269461011             0.4105711601             1.8226946678
 H             4.9005935732             0.1293921221             2.8156936146
 H             4.2993462912             1.4793466570             1.8407273477
 H             5.3370943792             0.2431075537             1.1124123525
 C             3.6198727072            -1.9092797079             1.3338029674
 H             4.3656908739            -2.0687735703             0.5489403105
 H             2.7335835883            -2.5074984051             1.0951926284
 H             4.0405088019            -2.2997775112             2.2691099238
 C             3.3173000594             0.0561366097            -1.6175231882
 C             4.8244881478             0.3199294590            -1.4493292325
 H             5.3291498111            -0.4648574101            -0.8790449394
 H             5.0175998788             1.2828254933            -0.9683099947
 H             5.2916483883             0.3478219149            -2.4421081830
 C             3.0884788353            -1.3453118914            -2.2181838099
 H             3.5967333021            -1.4099377642            -3.1883154337
 H             2.0224662915            -1.5310818243            -2.3762681485
 H             3.4908958274            -2.1423327537            -1.5841603020
 C             2.7518048499             1.1172946064            -2.5886430096
 H             3.2396961773             0.9970157852            -3.5640103335
 H             2.9499378990             2.1309055600            -2.2309512010
 H             1.6735608236             1.0033601089            -2.7255675749
 C            -3.2705036830            -0.4200359855             1.4986592742
 C            -2.3055857793            -0.2683616777             2.6964338099
 H            -2.8050947328            -0.6244165432             3.6068309734
 H            -2.0237920443             0.7774987827             2.8526857199
 H            -1.3852443484            -0.8402701246             2.5492401998
 C            -3.6253513677            -1.9078085380             1.3216085917
 H            -2.7387633008            -2.5068334257             1.0860221543
 H            -4.3688509457            -2.0669889930             0.5344662530
 H            -4.0492380603            -2.2974483404             2.2557843015
 C            -4.5322098558             0.4132129021             1.8053257515
 H            -5.3391835979             0.2471379936             1.0911070593
 H            -4.3033008094             1.4816881698             1.8248957325
 H            -4.9108724283             0.1320067176             2.7964087707
 C            -3.3096479364             0.0547924778            -1.6300814888
 C            -3.0805061729            -1.3479065238            -2.2276299685
 H            -3.5842255168            -1.4131148891            -3.2000663044
 H            -3.4873288375            -2.1432596001            -1.5942891186
 H            -2.0140694625            -1.5359327578            -2.3803960368
 C            -4.8170761392             0.3212655176            -1.4679807368
 H            -5.0103895288             1.2852809934            -0.9892578268
 H            -5.3251121156            -0.4617920406            -0.8982860433
 H            -5.2804807171             0.3482655169            -2.4625152472
 C            -2.7385761846             1.1137295812            -2.6003142940
 H            -1.6599575095             0.9979069762            -2.7328800002
 H            -2.9364526827             2.1281437711            -2.2447162331
 H            -3.2229095999             0.9928944087            -3.5773719402
 N             0.0046144369            -2.3025186552            -0.3031642956
 C             0.0094207803            -3.4623538926            -0.4067718106
 C             0.0168601717            -4.9110582872            -0.5668956383
 H             0.8898487174            -5.3456296914            -0.0691888511
 H            -0.8849551833            -5.3479416146            -0.1259636065
 H             0.0510214739            -5.1831531765            -1.6279040905
 H             0.0038283454            -0.0752982086            -1.7909949790
71
TS 4 Iridium
  Ir          -0.0019427465     -0.2201987232     -0.1005732011 
  P            2.3110665478      0.1777322424     -0.0342402573 
  P           -2.3136148307      0.1818476083     -0.0296745972 
  O            2.3977103692      1.8480205569     -0.1578123097 
  C            1.1888005609      2.5316186737     -0.0784525980 
  C            1.2154984168      3.9249006951     -0.0901122612 
  H            2.1677193926      4.4445724156     -0.1166689632 
  C            0.0029837916      4.6176249569     -0.0842468067 
  H            0.0039623260      5.7036216712     -0.0896688642 
  C          -1.2108575863      3.9272712042     -0.0875344944 
  H          -2.1622046757      4.4486479554     -0.1118103976 
  C          -1.1866664702      2.5340291176     -0.0754683362 
  C           0.0002913098      1.7946823415     -0.0238069328 
  O          -2.3975787754      1.8524641003     -0.1512944323 
  C           3.2074248438     -0.0456110588      1.6398245782 
  C           2.4210312975      0.8130017424      2.6580940632 
  H           1.3666423756      0.5286772191      2.6984242816 
  H           2.4848616225      1.8788006738      2.4250243606 
  H           2.8549278410      0.6581356227      3.6535031199 
  C           4.6629969714      0.4601101278      1.6097441523 
  H           5.0458078636      0.4896091935      2.6373906669 
  H           4.7348570620      1.4711722640      1.2001098589 
  H           5.3232252281     -0.2004232081      1.0412783435 
  C           3.1773787169     -1.5133653942      2.1079893337 
  H           3.6935050473     -2.1920403582      1.4240924008 
  H           2.1588002853     -1.8755193869      2.2550490804 
  H           3.6873927697     -1.5812074690      3.0768938353 
  C           3.4074924140     -0.3375747045     -1.5048027408 
  C           4.6120333602      0.6048514371     -1.7119465347 
  H           5.3532901036      0.5340830485     -0.9156864987 
  H           4.2916164817      1.6463751720     -1.7903758155 
  H           5.1115169896      0.3322007733     -2.6497454674 
  C           3.8796974001     -1.7933023779     -1.3177230636 
  H           4.3559294859     -2.1371026000     -2.2438107502 
  H           3.0451165869     -2.4718570355     -1.1091864576 
  H           4.6170458617     -1.8920437603     -0.5165307195 
  C           2.5274648232     -0.2639219338     -2.7723103951 
  H           3.1469206129     -0.5155958787     -3.6419932809 
  H           2.1201634161      0.7393540764     -2.9259749504 
  H           1.6900855170     -0.9637000390     -2.7287633733 
  C          -3.2071196590     -0.0443784657      1.6455567142 
  C          -2.4210075917      0.8152321129      2.6631635961 
  H          -2.8516898609      0.6571896905      3.6594826099 
  H          -2.4893416522      1.8811227174      2.4318625096 
  H          -1.3655299191      0.5344870679      2.7002556449 
  C          -3.1725046942     -1.5126750212      2.1121436036 
  H          -2.1528406135     -1.8716774881      2.2592812718 
  H          -3.6862435860     -2.1923739838      1.4273899618 
  H          -3.6827250240     -1.5831930030      3.0807722533 
  C          -4.6643789940      0.4567601589      1.6193745310 
  H          -5.3239676830     -0.2058357077      1.0525406068 
  H          -4.7410343162      1.4677103891      1.2103908034 
  H          -5.0444436077      0.4844585554      2.6480811982 
  C          -3.4137154659     -0.3313721014     -1.4984794412 
  C          -3.8806385677     -1.7892660223     -1.3139418943 
  H          -4.3593266397     -2.1320794058     -2.2391605378 
  H          -4.6147230521     -1.8926464925     -0.5103109683 
  H          -3.0430960761     -2.4657226013     -1.1103874422 
  C          -4.6221348471      0.6075519372     -1.6990265558 
  H          -4.3057272578      1.6506301312     -1.7737427945 
  H          -5.3616489036      0.5304692747     -0.9017517793 
  H          -5.1225293815      0.3371118728     -2.6369925972 
  C          -2.5383829901     -0.2510446892     -2.7688533464 
  H          -1.6982455896     -0.9477625806     -2.7299929401 
  H          -2.1355351391      0.7542313175     -2.9212978922 
  H          -3.1598126255     -0.5029608299     -3.6370593128 
  H          -0.0030126246      0.1884333961     -1.6523821429 
  H          -0.0010184576     -0.9660922282      1.4973119923 
  C           0.0004061729     -2.6595812269      0.9570373030 
  O           0.0005966917     -3.2629492752      1.9737055749 
  O          -0.0002513983     -2.5926599368     -0.2531517941 
71
Mol 5 Iridium
  Ir           3.5376482766      0.8274257892      0.1601455347 
  C            1.5204164239      0.9805081045      0.2769060493 
  C            0.8631114192      2.2133816881      0.1758964437 
  C           -0.5232383913      2.3445481002      0.2389873024 
  C           -1.2961735911      1.1896073421      0.3762433837 
  C           -0.6957439931     -0.0700528337      0.4283210020 
  C            0.6943322414     -0.1475421296      0.3608986921 
  H           -0.9772997671      3.3277935791      0.1723662617 
  H           -2.3778648867      1.2712179707      0.4313258077 
  H          -1.2847595873     -0.9777790431      0.5091130410 
  O            1.6230484147      3.3656753328     -0.0125505187 
  O           1.2807054633     -1.4111565458      0.3582093958 
  P           3.2887970267      3.1613424931     -0.0245786068 
  P           2.9547686090     -1.4518321003      0.2495792089 
  C           3.3047312789     -2.4928457247      1.8023926113 
  C           3.2402234504     -2.4123265897     -1.3691621750 
  C           3.7169323057      4.3025606978      1.4374146906 
  C           3.7794671699      3.8976228161     -1.7090549457 
  H           3.2178106075      0.7576513378     -1.3558487238 
  H           6.8693403776      0.7010480173      1.9247760696 
  C           2.8253326504      3.2892367039     -2.7610328575 
  H           2.8667483067      2.1978030134     -2.7733383504 
  H           1.7894486458      3.5904736326     -2.5855567086 
  H           3.1243750505      3.6479735221     -3.7530273048 
  C           3.6740271639      5.4305568997     -1.8074399678 
  H           2.6753699721      5.7912690740     -1.5461904873 
  H           4.4080728604      5.9414078657     -1.1792624277 
  H           3.8729787748      5.7297093864     -2.8439951534 
  C           5.2263189051      3.4496972596     -2.0083133289 
  H           5.4990260782      3.7715340495     -3.0209507037 
  H           5.9490789722      3.8948022618     -1.3174248429 
  H           5.3341957389      2.3635345146     -1.9496655556 
  C           2.9893164784      5.6631708093      1.3725821419 
  H           3.3926625209      6.3324747356      0.6126304499 
  H           1.9189279005      5.5349959668      1.1931196251 
  H           3.1081515992      6.1626265802      2.3420570600 
  C           3.2168166449      3.5668446171      2.7032940609 
  H           2.1362763144      3.3980553770      2.6660042459 
  H           3.7201797869      2.6105292928      2.8467361351 
  H           3.4227096024      4.2000742605      3.5751806741 
  C           5.2405228952      4.5082396822      1.5262263906 
  H           5.4722676972      5.0890955669      2.4274177442 
  H           5.7754888848      3.5579575111      1.6019559457 
  H           5.6377602239      5.0636198118      0.6707766227 
  C           2.3063768835     -1.7924429833     -2.4324899781 
  H           1.2540028807     -1.9459833683     -2.1805973139 
  H           2.4743447877     -0.7204804172     -2.5575742070 
  H           2.5031786249     -2.2779449740     -3.3957293365 
  C           2.9348008291     -3.9197630401     -1.2976969139 
  H           1.9154203257     -4.1166393106     -0.9547410519 
  H           3.0324839590     -4.3448929576     -2.3043181921 
  H           3.6334551708     -4.4584930905     -0.6526073096 
  C           4.7109211572     -2.1954743893     -1.7860594033 
  H           4.8789679626     -2.6613281663     -2.7649464727 
  H           4.9572014622     -1.1333070499     -1.8620323861 
  H           5.4130982234     -2.6511167315     -1.0809338006 
  C           2.3995019722     -3.7391107987      1.9129821452 
  H           1.3473918519     -3.4814541285      1.7677158814 
  H           2.6653549335     -4.5293531256      1.2109893226 
  H           2.5056332548     -4.1524108140      2.9236223721 
  C           2.9797157701     -1.5744889088      3.0041444329 
  H           1.9305566876     -1.2634867025      2.9939703791 
  H           3.1481551989     -2.1412132517      3.9282425000 
  H           3.6109247511     -0.6857325079      3.0256221240 
  C           4.7904287643     -2.8970921365      1.8442314090 
  H           5.0002118175     -3.3985561934      2.7969046006 
  H           5.0550596586     -3.5954501155      1.0440241611 
  H           5.4524956547     -2.0295822635      1.7763170749 
  C           5.8735448978      0.7419181312      1.4521951749 
  O           5.7953753806      0.6565540206      0.1917977227 
  O           4.8465166561      0.8719010136      2.1757912753
67
Mol 6 Iridium
  Ir          -0.0047146590     -0.2993597865     -0.0950870985 
  P            2.2750855631      0.0788620263     -0.0609033540 
  P           -2.2791033611      0.0847500906     -0.0797332654 
  O            2.4004048303      1.7777194642     -0.0522498261 
  C            1.1985507458      2.4626029917     -0.0679216007 
  C            1.2198923320      3.8565841986     -0.0554470481 
  H            2.1644352228      4.3902423909     -0.0397070460 
  C           -0.0012031146      4.5382398453     -0.0603043946 
  H           -0.0003282689      5.6249037799     -0.0478757993 
  C          -1.2236169854      3.8587764206     -0.0756285680 
  H          -2.1674662929      4.3939474314     -0.0749067402 
  C          -1.2040568082      2.4649392275     -0.0864923317 
  C          -0.0030424120      1.7309259932     -0.1015536232 
  O          -2.4078941721      1.7815109399     -0.0816713187 
  C           3.2123434208     -0.3136610004      1.5428504440 
  C           2.4196061949      0.4046578447      2.6594852662 
  H           1.3688910728      0.1009546716      2.6616149699 
  H           2.4636096651      1.4915180388      2.5499537498 
  H           2.8585957565      0.1422812397      3.6298347383 
  C           4.6656310786      0.1933100005      1.5606092490 
  H           5.0645803054      0.0964971924      2.5780696346 
  H           4.7322876482      1.2467682644      1.2751458118 
  H           5.3162443474     -0.3904378209      0.9036496803 
  C           3.1705601216     -1.8322228839      1.8063301896 
  H           3.7508979117     -2.4016505550      1.0751096462 
  H           2.1442157054     -2.2086273273      1.7987551730 
  H           3.6024855186     -2.0330325231      2.7944333773 
  C           3.2782085955     -0.2837589374     -1.6356433940 
  C           4.5436489682      0.5847059005     -1.7779904249 
  H           5.3188178418      0.3246825658     -1.0552867052 
  H           4.3118408164      1.6464514889     -1.6663706095 
  H           4.9659658789      0.4328221677     -2.7792844456 
  C           3.6404585719     -1.7797556616     -1.6970769301 
  H           4.0471389644     -2.0118298614     -2.6891427466 
  H           2.7656051285     -2.4193888487     -1.5388091518 
  H           4.4037182402     -2.0501518155     -0.9614839782 
  C           2.3260427272      0.0526158367     -2.8073211550 
  H           2.8404339198     -0.1470951535     -3.7558516829 
  H           2.0331492682      1.1067335042     -2.7989328790 
  H           1.4146132571     -0.5517756137     -2.7715405290 
  C          -3.2861567883     -0.2757812773      1.4895782809 
  C          -2.3527935114      0.0946765329      2.6656676341 
  H          -2.8720200090     -0.1115683132      3.6100332821 
  H          -2.0916272699      1.1572267229      2.6514143771 
  H          -1.4261974014     -0.4840866423      2.6411307049 
  C          -3.6179140938     -1.7780885699      1.5630000445 
  H          -2.7224979215     -2.3958757036      1.4408020815 
  H          -4.3537661501     -2.0769874053      0.8100147013 
  H          -4.0484900992     -2.0039532301      2.5461872725 
  C          -4.5689308327      0.5720418358      1.6073332827 
  H          -5.3343347137      0.2878852409      0.8835909869 
  H          -4.3548532989      1.6362248972      1.4833815228 
  H          -4.9955931089      0.4269422605      2.6076361102 
  C          -3.1996017449     -0.3459901863     -1.6854589425 
  C          -3.0019467201     -1.8507808051     -1.9633585535 
  H          -3.4304973998     -2.0958701643     -2.9430399459 
  H          -3.4958766692     -2.4833821513     -1.2205599955 
  H          -1.9397243695     -2.1138479400     -1.9801184368 
  C          -4.6966262769      0.0079267129     -1.6896543561 
  H          -4.8679572733      1.0527834631     -1.4155664677 
  H          -5.2759108385     -0.6302787228     -1.0168233850 
  H          -5.0967311814     -0.1408653783     -2.7005999199 
  C          -2.4954310975      0.4610935186     -2.8003076290 
  H          -1.4206141959      0.2578355561     -2.8263345806 
  H          -2.6364476208      1.5371948113     -2.6698341070 
  H          -2.9217308773      0.1749834926     -3.7697607351 
  H          -0.0209658811     -1.6070093889      0.8977308649
67
Mol 7 Iridium
  Ir           0.0028025409     -0.3673337400     -0.0788500443 
  P            2.2151787754      0.0696946737     -0.0745052588 
  P           -2.2153655592      0.0397142810     -0.0838142881 
  O            2.3863147513      1.7713713975     -0.1072913391 
  C            1.1709272082      2.4562557083     -0.0926820773 
  C            1.1905753698      3.8524746585     -0.0914834471 
  H            2.1369800673      4.3870646371     -0.1010848126 
  C           -0.0305032615      4.5379262151     -0.0786527198 
  H           -0.0378018082      5.6260083450     -0.0782216275 
  C          -1.2422071733      3.8360060693     -0.0663529632 
  H          -2.1957243248      4.3577725466     -0.0561452705 
  C          -1.2037408215      2.4401944609     -0.0662768469 
  C          -0.0112923757      1.6978766131     -0.0797334415 
  O          -2.4096806889      1.7388912903     -0.0521010399 
  C           3.1938138883     -0.2865099508      1.5342002384 
  C           2.4586568955      0.5201572865      2.6280891842 
  H           1.3891511191      0.2878689211      2.6260719905 
  H           2.5697134306      1.5969136105      2.4723140807 
  H           2.8783203147      0.2666888351      3.6120750385 
  C           4.6721394024      0.1350301664      1.5235052935 
  H           5.0876453675      0.0454649613      2.5377154230 
  H           4.7897553702      1.1753410365      1.2054697867 
  H           5.2799684836     -0.4995137878      0.8707047999 
  C           3.0641674047     -1.7858206095      1.8672008312 
  H           3.6046072660     -2.4184001527      1.1558700892 
  H           2.0137226070     -2.0899703918      1.8551761894 
  H           3.4826429897     -1.9791348007      2.8655923140 
  C           3.2686718779     -0.3151018994     -1.6264489383 
  C           4.5277602535      0.5568693181     -1.7903717106 
  H           5.3101580026      0.3125135335     -1.0681838144 
  H           4.2834222810      1.6167057035     -1.6839125592 
  H           4.9497022772      0.4013054682     -2.7936715581 
  C           3.6368077450     -1.8093374527     -1.6494537973 
  H           4.0616001884     -2.0711818866     -2.6286715115 
  H           2.7536880053     -2.4342701125     -1.4826317562 
  H           4.3865991265     -2.0611402114     -0.8914727178 
  C           2.3214553305     -0.0193315114     -2.8117497768 
  H           2.8232013346     -0.2803961110     -3.7552763749 
  H           2.0541708865      1.0414698208     -2.8488504115 
  H           1.3920183505     -0.5895990815     -2.7197694640 
  C          -3.2629187535     -0.3587960602      1.4687313840 
  C          -2.3177546496     -0.0536834756      2.6533307607 
  H          -2.8155780630     -0.3214763083      3.5970226530 
  H          -2.0622641260      1.0099575478      2.6915195707 
  H          -1.3820888681     -0.6133740096      2.5597487910 
  C          -3.6139974842     -1.8571172698      1.4904208786 
  H          -2.7240230282     -2.4716812165      1.3214768420 
  H          -4.3620994416     -2.1165948589      0.7333257763 
  H          -4.0341293719     -2.1249164009      2.4700358672 
  C          -4.5315847594      0.4987749527      1.6350789802 
  H          -5.3119037085      0.2470023442      0.9132106900 
  H          -4.2990784747      1.5614035916      1.5300891574 
  H          -4.9508411261      0.3369690812      2.6385096448 
  C          -3.1898310488     -0.3312383241     -1.6916147025 
  C          -3.0398341049     -1.8290084387     -2.0229797644 
  H          -3.4566658279     -2.0295853281     -3.0206415020 
  H          -3.5705628331     -2.4681050573     -1.3101311022 
  H          -1.9851973525     -2.1184759600     -2.0118950430 
  C          -4.6736695376      0.0701315229     -1.6797419481 
  H          -4.8049785571      1.1091084709     -1.3627529367 
  H          -5.2719552501     -0.5718538547     -1.0254109417 
  H          -5.0891976644     -0.0262676699     -2.6933403723 
  C          -2.4666269714      0.4843315514     -2.7869958568 
  H          -1.3939916275      0.2667521892     -2.7857436514 
  H          -2.5922180716      1.5596291947     -2.6322733716 
  H          -2.8836261631      0.2241424622     -3.7703972992 
  H           0.0141304878     -2.0612653687     -0.0766925370
70
TS 5 Iridium
  Ir          -0.0353440596     -0.2420182933     -0.0213062977 
  P            2.1932514346      0.1576620294     -0.0653265669 
  P           -2.2597074428      0.1821016853     -0.0248365746 
  O            2.3719109785      1.8425871997     -0.2654422628 
  C            1.1646842272      2.5382894221     -0.2890179171 
  C            1.1992159901      3.9284895238     -0.4113341226 
  H            2.1519097603      4.4461987806     -0.4850363483 
  C           -0.0128766114      4.6279409979     -0.4378043135 
  H           -0.0076926124      5.7116106931     -0.5338252068 
  C          -1.2315808971      3.9461477040     -0.3425944617 
  H          -2.1792171438      4.4778579358     -0.3621130633 
  C          -1.2100303982      2.5557498872     -0.2199337794 
  C          -0.0262400468      1.7992041249     -0.1871480849 
  O          -2.4239167283      1.8772553127     -0.1251448374 
  C           3.1687472584     -0.0553832361      1.5670045454 
  C           2.4735178905      0.8869242565      2.5752847382 
  H           1.3970210332      0.6927286945      2.6090852391 
  H           2.6198837409      1.9372340192      2.3085525327 
  H           2.8952056033      0.7214856474      3.5765870456 
  C           4.6597595360      0.3129227309      1.4950674781 
  H           5.0854849470      0.3147841485      2.5086468112 
  H           4.8070842951      1.3102712854      1.0698619040 
  H           5.2365611727     -0.4063260251      0.9052577598 
  C           2.9987910719     -1.5050091936      2.0631770428 
  H           3.4451613983     -2.2381378943      1.3845600393 
  H           1.9401876158     -1.7526881102      2.1773705115 
  H           3.4890027244     -1.6156825974      3.0408415417 
  C           3.2255020397     -0.3936034791     -1.5761564409 
  C           4.4854876065      0.4529891148     -1.8396980326 
  H           5.2709827712      0.2876550446     -1.0990637839 
  H           4.2452143126      1.5191557695     -1.8515051418 
  H           4.9009325338      0.1848224553     -2.8213699435 
  C           3.5887058476     -1.8840618838     -1.4448464678 
  H           4.0048499379     -2.2440388177     -2.3959968909 
  H           2.7130862384     -2.4958529724     -1.2070935985 
  H           4.3488214637     -2.0547406405     -0.6743690391 
  C           2.2707377858     -0.2168827609     -2.7794912848 
  H           2.7698070060     -0.5688761938     -3.6939947329 
  H           2.0013168135      0.8347591731     -2.9210893171 
  H           1.3442012173     -0.7790103066     -2.6314168820 
  C          -3.2738509322     -0.0854930614      1.5718513925 
  C          -2.3079176904      0.3099601878      2.7125338656 
  H          -2.7981891792      0.1338250426      3.6808715127 
  H          -2.0375908587      1.3691566809      2.6544478223 
  H          -1.3834083398     -0.2722865075      2.6619608124 
  C          -3.6323172511     -1.5751722209      1.7216991459 
  H          -2.7480700316     -2.2122075770      1.6205165579 
  H          -4.3807807824     -1.8943066052      0.9881562068 
  H          -4.0600597301     -1.7493974645      2.7186995106 
  C          -4.5349585128      0.7922513108      1.6853572399 
  H          -5.3280795774      0.4870483371      0.9991297949 
  H          -4.2998701650      1.8418724160      1.4915724891 
  H          -4.9378317471      0.7145322752      2.7049564660 
  C          -3.2576090828     -0.3005798020     -1.5853016790 
  C          -3.1341394451     -1.8213553643     -1.8043234309 
  H          -3.5807009526     -2.0894132256     -2.7723558435 
  H          -3.6520075277     -2.3984547296     -1.0320215690 
  H          -2.0839867557     -2.1267601597     -1.8055744140 
  C          -4.7354610554      0.1229942775     -1.5835363278 
  H          -4.8480531675      1.1844653871     -1.3432496530 
  H          -5.3334172012     -0.4600104715     -0.8762201167 
  H          -5.1650672711     -0.0416756158     -2.5820634583 
  C          -2.5380247627      0.4182681149     -2.7487126262 
  H          -1.4687356970      0.1853257198     -2.7462239435 
  H          -2.6474565857      1.5038597946     -2.6763263462 
  H          -2.9722565011      0.0892115623     -3.7031421388 
  H          -0.0614274836     -1.9655936473      0.0463966337 
  C           0.2343695098     -3.6224677896      0.6904415271 
  O           0.8958472399     -4.0886111526     -0.1811648790 
  O          -0.3539442938     -3.6239978370      1.7230946497
75
Mol 9 Iridium 
Ir             0.0015105994            -0.3060288518             0.1494566944
 P              2.3526640164             0.1298448475            -0.0184980745
 P             -2.3495150625             0.1303051593            -0.0164632495
 O              2.4051189334             1.7923106900            -0.0747407167
 C              1.1882144293             2.4714622644            -0.0519997952
 C              1.2159797502             3.8614021353            -0.1376791726
 H              2.1652941545             4.3830641322            -0.1900190835
 C              0.0016088519             4.5486391917            -0.1694738935
 H              0.0017362434             5.6319427700            -0.2368715449
 C            -1.2127716215             3.8615840845            -0.1349388320
 H            -2.1620509789             4.3833711184            -0.1852557209
 C            -1.1850336931             2.4718236119            -0.0492535492
 C             0.0015084058             1.7340523354             0.0297498018
 O            -2.4021517022             1.7927862224            -0.0697465525
 C             3.4135563218            -0.2134785374             1.5294469525
 C             2.9204981860             0.7407030421             2.6423888494
 H             1.8580042652             0.6302650367             2.8758854372
 H             3.0993039602             1.7860621150             2.3813991071
 H             3.4760742418             0.5187545481             3.5600453942
 C             4.9166345168             0.0634457314             1.3235609462
 H             5.4236632402            -0.0440644935             2.2893529370
 H             5.0994718023             1.0810072229             0.9693849917
 H             5.3855234836            -0.6424178681             0.6347475310
 C             3.2104293217            -1.6797371113             1.9649674466
 H             3.5676818633            -2.3900446072             1.2136892085
 H             2.1609275783            -1.9064584218             2.1758721786
 H             3.7801780150            -1.8614580100             2.8831209680
 C             3.2389188693            -0.3188247165            -1.6422346054
 C             4.4660994126             0.5886928821            -1.8904453325
 H             5.2820302535             0.4140095434            -1.1911137890
 H             4.1953011095             1.6462704491            -1.8502819140
 H             4.8487108061             0.3787021183            -2.8955850241
 C             3.6443866829            -1.8057132798            -1.6285866600
 H             4.0345517606            -2.0772661940            -2.6159730249
 H             2.7899150358            -2.4605345148            -1.4243124773
 H             4.4300503233            -2.0213697019            -0.8997025434
 C             2.2469490686            -0.0774122029            -2.8022099728
 H             2.7850164718            -0.2047112977            -3.7479417267
 H             1.8346319521             0.9360121102            -2.7907585054
 H             1.4191510359            -0.7895535851            -2.7909919237
 C            -3.4110626445            -0.2168905679             1.5302055789
 C            -2.9190301370             0.7344042060             2.6461343742
 H            -3.4767871078             0.5110489063             3.5620806719
 H            -3.0958071186             1.7806613918             2.3874024187
 H            -1.8574115586             0.6216726535             2.8821757644
 C            -3.2078381072            -1.6840730945             1.9620864855
 H            -2.1583577672            -1.9113075800             2.1725807474
 H            -3.5652699216            -2.3923467609             1.2089973262
 H            -3.7777028133            -1.8680935314             2.8797069278
 C            -4.9142618498             0.0596189892             1.3239233641
 H            -5.3827549123            -0.6466582488             0.6352352853
 H            -5.0975616664             1.0769188981             0.9691247689
 H            -5.4214138215            -0.0476493624             2.2896341932
 C            -3.2344874526            -0.3139473657            -1.6421249359
 C            -3.6412666326            -1.8004752612            -1.6316709776
 H            -4.0311258750            -2.0698558556            -2.6197987410
 H            -4.4277142837            -2.0166162753            -0.9036319403
 H            -2.7873730091            -2.4562867083            -1.4280867963
 C            -4.4608191249             0.5948184813            -1.8899791999
 H            -4.1894592952             1.6521049389            -1.8461156240
 H            -5.2783429311             0.4185298174            -1.1930182906
 H            -4.8412758363             0.3881402952            -2.8966314065
 C            -2.2413353984            -0.0703963611            -2.8007802706
 H            -1.4144775785            -0.7836748817            -2.7916443063
 H            -1.8277550978             0.9424452581            -2.7858050224
 H            -2.7791522677            -0.1939164060            -3.7471802971
 N            -0.0006814509            -2.4551783710             0.1750725553
 C            -0.0033038270            -3.6133443682             0.1751149455
 C            -0.0076790687            -5.0709489228             0.1695621546
 H            -0.0241606639            -5.4402488760            -0.8603555085
 H             0.8889551865            -5.4506964905             0.6680553176
 H            -0.8912308220            -5.4446783633             0.6950372203
 H             0.0005913492            -0.2815624857            -1.4062552720
 H            -0.3968495770            -0.3399373519             1.9997425310
 H             0.4025507120            -0.3413393649             1.9988924808
86
TSHER Cluster 2
  Ir           0.0425616685     -0.3832183076     -0.0403001184 
  P            2.0558210778      0.8363294346      0.3169298842 
  P           -2.2685081727     -0.7608410839     -0.5007554085 
  O            1.5473745022      2.4281263647      0.1383819885 
  C            0.1777084986      2.6430968469      0.0708800504 
  C           -0.2766045548      3.9645514484      0.0552084230 
  H            0.4332238947      4.7836720247      0.1328536183 
  C           -1.6493157358      4.1968743718     -0.0769364265 
  H           -2.0243760236      5.2176234483     -0.0916387769 
  C          -2.5418632858      3.1287912852     -0.2092353796 
  H          -3.6078182355      3.2917202571     -0.3435885645 
  C          -2.0332150889      1.8273752354     -0.1872748167 
  C          -0.6752534727      1.5342287996     -0.0042104399 
  O          -2.9228286514      0.7813882148     -0.3890667790 
  C           2.7855347686      0.9125069974      2.0792916022 
  C           1.6862864626      1.5076656461      2.9905794534 
  H           0.7563725299      0.9367849933      2.9512714766 
  H           1.4671890029      2.5461067402      2.7275188267 
  H           2.0489356597      1.4922230323      4.0257823613 
  C           4.0220321497      1.8286057954      2.1826264377 
  H           4.2773876974      1.9452320058      3.2435037048 
  H           3.8261592045      2.8263954762      1.7793190740 
  H           4.8997883630      1.4092363050      1.6840316143 
  C           3.1440916115     -0.5078742285      2.5620156231 
  H           3.9008777052     -0.9841722748      1.9318280813 
  H           2.2690172453     -1.1598201938      2.6130669048 
  H           3.5630534079     -0.4352431544      3.5737775530 
  C           3.4130070079      0.8036541142     -1.0278197194 
  C           4.2105465687      2.1265890059     -1.1004560481 
  H           4.8368212483      2.3021752056     -0.2260516826 
  H           3.5470415164      2.9857639327     -1.2279239209 
  H           4.8727696490      2.0793809743     -1.9741085009 
  C           4.3607030920     -0.3899001412     -0.7931018914 
  H           5.0281176875     -0.4902327889     -1.6581445307 
  H           3.8129479514     -1.3332598562     -0.6908401807 
  H           4.9902321808     -0.2568106153      0.0913079752 
  C           2.7097140453      0.6197374563     -2.3919518048 
  H           3.4695719929      0.6679516706     -3.1814389883 
  H           1.9770586447      1.4103247643     -2.5837796013 
  H           2.2013705780     -0.3439881249     -2.4648033448 
  C          -3.3303330253     -1.6708311308      0.7930633491 
  C          -3.2985567704     -0.8158846441      2.0809470882 
  H          -3.8263212858     -1.3631451268      2.8717273893 
  H          -3.8039722065      0.1425536398      1.9347975972 
  H          -2.2813876925     -0.6261181336      2.4286033045 
  C          -2.7003335548     -3.0514932757      1.0729192598 
  H          -1.7001362806     -2.9602239377      1.5028196475 
  H          -2.6488156771     -3.6769336428      0.1760144660 
  H          -3.3285294670     -3.5798035328      1.8013864933 
  C          -4.8066046483     -1.8418250774      0.3810632690 
  H          -4.9353818868     -2.5464548705     -0.4447897514 
  H          -5.2722910556     -0.8893511034      0.1121606792 
  H          -5.3569270686     -2.2474519612      1.2394033914 
  C          -2.7806642033     -1.1953799953     -2.2943960070 
  C          -2.6420500841     -2.7120569327     -2.5336289316 
  H          -2.8012698295     -2.9217350726     -3.5989596221 
  H          -3.3782380381     -3.2948210816     -1.9724147587 
  H          -1.6407425306     -3.0738766646     -2.2751147272 
  C          -4.2125053430     -0.7177805506     -2.6324045540 
  H          -4.3432706098      0.3440500804     -2.4075967394 
  H          -4.9890947623     -1.2788143626     -2.1141534679 
  H          -4.3736719728     -0.8553265954     -3.7089190449 
  C          -1.8203299587     -0.4516043989     -3.2510520358 
  H          -0.7975824465     -0.8260998655     -3.1792877981 
  H          -1.8056089048      0.6269859149     -3.0640074818 
  H          -2.1690230390     -0.6076274262     -4.2791147411 
  N           0.7704909742     -2.3956071661     -0.2742941746 
  C           1.1040336760     -3.4933624733     -0.4411803515 
  C           1.4945006093     -4.8821356865     -0.6480483056 
  H           0.7371577906     -5.3833109082     -1.2632786158 
  H           2.4636265910     -4.9314212545     -1.1568472087 
  H           1.5529488773     -5.4015190713      0.3219283094 
  H           0.2356992724     -0.0938193575     -1.5701612595 
  H          -0.2190222319     -0.5841254624      1.7681220066 
  H           0.0149871746     -1.3153988251      2.2330367613 
  O           0.1139326471     -2.3589676628      3.2305211700 
  H           0.8752392229     -3.1862856470      3.3410498400 
  H           0.0699227461     -1.9074780871      4.0892653034 
  O           1.7085530163     -4.2062519829      3.5851633593 
  H           1.5499865252     -5.6547073978      2.7965492692 
  H           2.1954379334     -4.5272958065      5.1938750749 
  O           2.5258904280     -4.7100569365      6.1205894131 
  O           1.4957532040     -6.5191748786      2.2789575699 
  H           0.5549174694     -6.7476545132      2.3235764576 
  H           2.1566204438     -3.9788555423      6.6382942145 
  H           2.5724480926     -3.9222693619      3.2508108352
71
TS 6
  Ir           0.0013962848     -0.2821705470      0.0294429198 
  P            2.3090478541      0.1292104139     -0.0290826448 
  P           -2.3076274932      0.1269607397     -0.0023938282 
  O            2.3919885500      1.8023725771     -0.1488855917 
  C            1.1796442251      2.4882671279     -0.0695737179 
  C            1.2069246000      3.8816594189     -0.0994123274 
  H            2.1561569542      4.4044278290     -0.1566653572 
  C           -0.0068244042      4.5729037689     -0.0634700772 
  H           -0.0059365305      5.6588789546     -0.0843841374 
  C          -1.2221533704      3.8854306237     -0.0135834195 
  H          -2.1720019144      4.4101395042     -0.0048930212 
  C          -1.1938067085      2.4921718856      0.0146251617 
  C          -0.0074798274      1.7516917501      0.0164490424 
  O          -2.4076559520      1.8032571102      0.0153036217 
  C           3.2775648343     -0.1550844826      1.5888950046 
  C           2.5864797336      0.7234676077      2.6586032581 
  H           1.5273700385      0.4817980011      2.7709538141 
  H           2.6744484369      1.7872456929      2.4231565164 
  H           3.0775267015      0.5477450345      3.6234208750 
  C           4.7551851369      0.2745224231      1.5123588295 
  H           5.1870832009      0.2306323973      2.5199889943 
  H           4.8634356193      1.3007499918      1.1499599533 
  H           5.3508230511     -0.3884450530      0.8797129938 
  C           3.1835512407     -1.6388620621      2.0044868806 
  H           3.7830603826     -2.2866334971      1.3601324523 
  H           2.1586623525     -2.0159172373      1.9879209885 
  H           3.5698211248     -1.7449493726      3.0257492800 
  C           3.3136067687     -0.3828460467     -1.5615381968 
  C           4.5370646732      0.5275286361     -1.8005955119 
  H           5.3052230188      0.4240052611     -1.0342080830 
  H           4.2447893827      1.5791990098     -1.8534089238 
  H           4.9934059184      0.2537075099     -2.7598509908 
  C           3.7382430329     -1.8589746523     -1.4254861585 
  H           4.1436317959     -2.2041118689     -2.3844805432 
  H           2.8903044438     -2.5026300667     -1.1685397623 
  H           4.5208349437     -1.9972793070     -0.6742878000 
  C           2.3841053360     -0.2490293323     -2.7882639915 
  H           2.9677937596     -0.4633479924     -3.6918717553 
  H           1.9750998757      0.7613242931     -2.8838715130 
  H           1.5509166063     -0.9529877372     -2.7414999333 
  C          -3.2809740836     -0.2904313500      1.5846516429 
  C          -2.6227485387      0.5270493622      2.7209494981 
  H          -3.1056385772      0.2604833057      3.6689652574 
  H          -2.7506003577      1.6010469349      2.5641654352 
  H          -1.5549698992      0.3185263083      2.8162312258 
  C          -3.1424944290     -1.7968473982      1.8893796428 
  H          -2.0987660546     -2.1186811187      1.9233964712 
  H          -3.6674589512     -2.4182787049      1.1579887455 
  H          -3.5865603210     -2.0057981847      2.8700517086 
  C          -4.7724729011      0.0910090650      1.5352044119 
  H          -5.3453341222     -0.5451604401      0.8554684133 
  H          -4.9164714213      1.1358209010      1.2470401242 
  H          -5.2023411737     -0.0394088695      2.5361510567 
  C          -3.3185480370     -0.2416885566     -1.5777333656 
  C          -3.7142736725     -1.7304421696     -1.6121020472 
  H          -4.1497380204     -1.9663724423     -2.5906645805 
  H          -4.4615793520     -1.9819369634     -0.8542620969 
  H          -2.8470054737     -2.3864346810     -1.4761762004 
  C          -4.5658714994      0.6587911949     -1.7102367455 
  H          -4.3012598076      1.7152088988     -1.6224518345 
  H          -5.3370861106      0.4356787369     -0.9732573967 
  H          -5.0070982464      0.5015755069     -2.7020855303 
  C          -2.4020079509      0.0563618658     -2.7860082212 
  H          -1.5511355924     -0.6260396220     -2.8300701351 
  H          -2.0155627281      1.0797081761     -2.7626283434 
  H          -2.9875449239     -0.0622413205     -3.7058502223 
  H           0.0044748197     -0.0788487178     -1.5268618757 
  H           0.0060422362     -0.7692148554      1.8677787733 
  O           0.1938253271     -2.5069666902      0.3450060793 
  H           0.0381260932     -1.5717783821      1.4301880913 
  H          -0.6548387130     -2.9135266197      0.1301413047 
74
TS 7
  Ir           0.0605331081     -0.2277095464      0.3897822708 
  P            2.3613423250      0.2161486827      0.3194798990 
  P           -2.2583782334      0.1456036572      0.1943718460 
  O            2.4378066644      1.8917760642      0.3761429405 
  C            1.2171714209      2.5594982587      0.2354591276 
  C            1.2315514424      3.9463610398      0.1001566841 
  H            2.1722788272      4.4864745252      0.1283193922 
  C            0.0134010557      4.6067976081     -0.0805721801 
  H            0.0004741680      5.6877082495     -0.1863673072 
  C          -1.1869866022      3.8945800401     -0.1402916636 
  H          -2.1368053391      4.3952877915     -0.2977905095 
  C          -1.1454610773      2.5079009302     -0.0001909840 
  C           0.0427768107      1.8014202065      0.2162541928 
  O          -2.3424574609      1.7988170800     -0.0964795817 
  C           3.5234569591     -0.1671502092      1.7813450680 
  C           2.7645122792      0.2069985818      3.0743209837 
  H           1.9045387999     -0.4377368226      3.2481968165 
  H           2.4167340573      1.2438506275      3.0558179941 
  H           3.4477509132      0.0966160242      3.9246427486 
  C           4.8224192813      0.6685827254      1.7618891376 
  H           5.3384200304      0.5340931235      2.7204404037 
  H           4.6037402100      1.7331850696      1.6463611645 
  H           5.5160026501      0.3697489701      0.9774712003 
  C           3.8368249455     -1.6760898218      1.8023822197 
  H           4.4497645273     -1.9902833164      0.9523198913 
  H           2.9198427506     -2.2763207002      1.8039929985 
  H           4.3946338460     -1.9218150889      2.7143825652 
  C           3.1904441753     -0.1782287821     -1.3608144374 
  C           4.7153475669      0.0269737166     -1.4157847843 
  H           5.2616862144     -0.6936352621     -0.8014643364 
  H           5.0033549980      1.0377804419     -1.1157582332 
  H           5.0491323429     -0.1165890997     -2.4509928171 
  C           2.8565024311     -1.6386698620     -1.7314334872 
  H           3.2759417507     -1.8653624152     -2.7191342168 
  H           1.7759701425     -1.7973907840     -1.7812251050 
  H           3.2854366788     -2.3583363226     -1.0255593472 
  C           2.5539196818      0.7707385051     -2.4023030852 
  H           2.9287934691      0.5004177448     -3.3970638485 
  H           2.8229964594      1.8124142319     -2.2092585806 
  H           1.4647581641      0.6965652373     -2.4183175982 
  C          -3.3313425335      0.0117394202      1.7696064062 
  C          -2.7696975347      1.0461252112      2.7721095015 
  H          -3.3076419845      0.9358629625      3.7214235793 
  H          -2.9149973900      2.0694001238      2.4163424807 
  H          -1.7068487457      0.8980493989      2.9719649689 
  C          -3.2081774615     -1.4038577982      2.3709844370 
  H          -2.1815110865     -1.6644694917      2.6337468050 
  H          -3.5942457673     -2.1770557970      1.7015184722 
  H          -3.8057158672     -1.4435297894      3.2905020890 
  C          -4.8183427048      0.3466036387      1.5416130608 
  H          -5.3366271676     -0.4245678751      0.9661302920 
  H          -4.9523476774      1.3112154524      1.0444943051 
  H          -5.3150339705      0.4052683597      2.5180731932 
  C          -3.1764448546     -0.5200570682     -1.3382853192 
  C          -3.5577033301     -1.9951653190     -1.0988461632 
  H          -3.9152920450     -2.4305254423     -2.0401249407 
  H          -4.3622892816     -2.1026649376     -0.3660277549 
  H          -2.6970607416     -2.5829476015     -0.7619624553 
  C          -4.4149683779      0.3245743658     -1.7099601696 
  H          -4.1584449985      1.3823676385     -1.8098624721 
  H          -5.2287998032      0.2347454201     -0.9916304079 
  H          -4.7956386709     -0.0233478584     -2.6781200044 
  C          -2.2019639115     -0.4530386920     -2.5350497170 
  H          -1.3551613746     -1.1287080525     -2.4064508285 
  H          -1.8143935898      0.5583278713     -2.6906222437 
  H          -2.7454077790     -0.7487590613     -3.4406496990 
  H           0.1087034708     -0.2756468598     -1.1906084512 
  H          -0.0235300855     -0.0607313690      2.1902904769 
  O          -0.0675985874     -2.4365066278      0.4990862467 
  H           0.0506726894     -2.5423909081      1.7421041956 
  H           0.6708639651     -2.8291925015      0.0206039292 
  O           0.0488296569     -2.2944553330      2.8823947779 
  H           0.0440303382     -0.9496600160      2.4369882626 
  H           0.8944023566     -2.5386876357      3.2788828147
77
TS 8  
  Ir           0.0235191063     -0.1685544169      0.4386920545 
  P            2.3367872805      0.2409115072      0.3584476043 
  P           -2.2859691769      0.2249519210      0.2176989857 
  O            2.4305127055      1.9141304127      0.2349954289 
  C            1.2171375451      2.5891081872      0.1028173207 
  C            1.2459541751      3.9694519573     -0.0895920056 
  H            2.1954580592      4.4941815764     -0.1165506881 
  C            0.0326577783      4.6430232917     -0.2505602084 
  H            0.0325512148      5.7189780033     -0.3993622472 
  C          -1.1799639500      3.9494688700     -0.2335386457 
  H          -2.1276793089      4.4592338125     -0.3736376330 
  C          -1.1529796436      2.5691965575     -0.0380890326 
  C           0.0310938064      1.8497329015      0.1596491642 
  O          -2.3670552465      1.8787066939     -0.0559093674 
  C           3.4869684168      0.0223319336      1.8653865566 
  C           2.7561938774      0.6373347041      3.0810997229 
  H           1.8651916360      0.0813803961      3.3646891704 
  H           2.4797014912      1.6798672207      2.8977263776 
  H           3.4413994619      0.6209943428      3.9374504384 
  C           4.8310586600      0.7722569675      1.7261221619 
  H           5.3189929474      0.7909957426      2.7082215318 
  H           4.6779331012      1.8083334211      1.4125559308 
  H           5.5231426839      0.2955366558      1.0339239266 
  C           3.7204406088     -1.4801267231      2.1136357539 
  H           4.2908376426     -1.9527140769      1.3068747750 
  H           2.7734766397     -2.0163291896      2.2322229076 
  H           4.2946222303     -1.6119403261      3.0389466540 
  C           3.1768637705     -0.3147727515     -1.2724432958 
  C           4.7070975435     -0.1542557978     -1.3283902754 
  H           5.2266382758     -0.8411076819     -0.6550364066 
  H           5.0229689099      0.8674812244     -1.1046304448 
  H           5.0435976605     -0.3876120830     -2.3463318800 
  C           2.8196948371     -1.7949234129     -1.5194473212 
  H           3.2795972332     -2.1259644688     -2.4585333220 
  H           1.7391136451     -1.9291050065     -1.6096370831 
  H           3.1882824082     -2.4530215702     -0.7252476670 
  C           2.5753250529      0.5536053697     -2.4008670731 
  H           2.9421806556      0.1796312471     -3.3647699237 
  H           2.8799394917      1.5986464518     -2.3025770178 
  H           1.4840405568      0.5157951866     -2.4146189552 
  C          -3.3706617161      0.0685635343      1.7864830358 
  C          -2.8559287960      1.1270472109      2.7889634267 
  H          -3.3974718329      1.0042604779      3.7350725714 
  H          -3.0382578342      2.1409987790      2.4244054862 
  H          -1.7889376331      1.0285802004      2.9943016073 
  C          -3.1887698794     -1.3440556001      2.3807922777 
  H          -2.1401157610     -1.5808926013      2.5654488692 
  H          -3.5911014635     -2.1253369587      1.7312021398 
  H          -3.7301782899     -1.4012746499      3.3341734755 
  C          -4.8713749715      0.3394068363      1.5674187661 
  H          -5.3576457522     -0.4429271377      0.9797201983 
  H          -5.0478085816      1.3056787128      1.0874521571 
  H          -5.3683385753      0.3611181252      2.5456198876 
  C          -3.2004379824     -0.4252392985     -1.3217489375 
  C          -3.5490843967     -1.9116676222     -1.1057158621 
  H          -3.8923546447     -2.3448743444     -2.0530911499 
  H          -4.3538095131     -2.0474843024     -0.3772360833 
  H          -2.6773583822     -2.4826950510     -0.7680868526 
  C          -4.4555333969      0.4038265167     -1.6714721478 
  H          -4.2178672379      1.4683398718     -1.7447199878 
  H          -5.2667697637      0.2812521379     -0.9552893168 
  H          -4.8315829516      0.0743553111     -2.6477772139 
  C          -2.2328815072     -0.3105318669     -2.5211557225 
  H          -1.3738444794     -0.9745875308     -2.4163150842 
  H          -1.8601768437      0.7103812594     -2.6492726288 
  H          -2.7753632601     -0.5890738166     -3.4327423122 
  H           0.1001945950     -0.3364175019     -1.1385039214 
  H          -0.0912902606      0.1713432009      2.1697942724 
  O          -0.1468994152     -2.3683796175      0.5789114479 
  H           0.2327795739     -2.9691391885      1.5953158453 
  H           0.2569702711     -2.7486343779     -0.2080451618 
  O           0.4762482422     -3.4391847717      2.6380570989 
  H           1.3841042497     -3.7622245358      2.6669290234 
  H          -0.0403545840     -0.5529546071      2.7555144705 
  O           0.0927528117     -1.3588483452      3.8324812859 
  H           0.2897181721     -2.3531211539      3.3801521176 
  H          -0.7361623719     -1.3978638572      4.3271429382
71
Mol 11 
Ir             0.0076383461            -0.2782831004             0.1346859516
 P              2.3166299415             0.1457320812            -0.0084472173
 P             -2.3042154816             0.1245971337            -0.0253919393
 O              2.4041107444             1.8238085400            -0.0517808576
 C              1.1842057306             2.5103458661            -0.0764756186
 C              1.2086199966             3.8995898095            -0.1905330331
 H              2.1550537715             4.4290624695            -0.2320214082
 C             -0.0111611027             4.5789171766            -0.2600870461
 H             -0.0155217601             5.6615679452            -0.3488523572
 C            -1.2253319048             3.8865182826            -0.2320319864
 H            -2.1754987731             4.4057793479            -0.3057490901
 C            -1.1901064454             2.4976512221            -0.1168291180
 C            -0.0004530182             1.7705896420            -0.0114739182
 O            -2.4031207782             1.7989029878            -0.1313661704
 C             3.3534503314            -0.2650240808             1.5400767113
 C             2.8542846963             0.6600707431             2.6752593514
 H             1.7933433602             0.5375787514             2.9031568714
 H             3.0257380368             1.7127357714             2.4367298585
 H             3.4102376813             0.4187179656             3.5886749971
 C             4.8687346124            -0.0206731911             1.4034119384
 H             5.3412872109            -0.2046167104             2.3763519816
 H             5.0943518275             1.0104876072             1.1166146233
 H             5.3401787359            -0.6976978626             0.6875509173
 C             3.0895375916            -1.7482039041             1.8980519589
 H             3.6683830981            -2.4206316438             1.2575321467
 H             2.0378473831            -2.0360271676             1.7905651668
 H             3.4064982536            -1.9324082059             2.9318289966
 C             3.2479865145            -0.2910508223            -1.6106433978
 C             4.5069311170             0.5789000421            -1.8183527808
 H             5.2951120149             0.3759677782            -1.0943956008
 H             4.2623139569             1.6430391851            -1.7717759227
 H             4.9166866687             0.3689632176            -2.8139567929
 C             3.5998998405            -1.7919562565            -1.6034181037
 H             3.9729141923            -2.0806972763            -2.5936116324
 H             2.7241594504            -2.4108945038            -1.3809961751
 H             4.3814113187            -2.0341626115            -0.8779666089
 C             2.2968285303            -0.0081743256            -2.7948733119
 H             2.8552520018            -0.1396036085            -3.7293282562
 H             1.9087614927             1.0146687226            -2.7762481653
 H             1.4488847260            -0.6949306973            -2.8079299428
 C            -3.3399737583            -0.2293472274             1.5388803664
 C            -2.8356306294             0.7366655551             2.6374596346
 H            -3.3825156956             0.5250669626             3.5636699911
 H            -3.0149012884             1.7795743747             2.3642205521
 H            -1.7717326065             0.6278395897             2.8585849818
 C            -3.0832546046            -1.6971823228             1.9561995056
 H            -2.0302191430            -1.9870119353             1.8807113703
 H            -3.6478424627            -2.3949677254             1.3309910782
 H            -3.4185918590            -1.8421709404             2.9904173272
 C            -4.8543727522             0.0148845175             1.3925077809
 H            -5.3287071066            -0.6911880464             0.7071777509
 H            -5.0753724810             1.0333461534             1.0603929937
 H            -5.3275861856            -0.1236888416             2.3726857608
 C            -3.2326953148            -0.3810841766            -1.6077464882
 C            -3.5769290075            -1.8819368145            -1.5319654160
 H            -3.9378271836            -2.2199886890            -2.5109143252
 H            -4.3657072241            -2.0920414648            -0.8043471028
 H            -2.6999719887            -2.4833524749            -1.2695902746
 C            -4.4944162501             0.4739823725            -1.8550976266
 H            -4.2536713197             1.5401050065            -1.8576920020
 H            -5.2818775882             0.3019914139            -1.1223552357
 H            -4.9035836587             0.2169065932            -2.8398549695
 C            -2.2807776037            -0.1487320788            -2.8022378545
 H            -1.4309086426            -0.8330261815            -2.7826440613
 H            -1.8963312852             0.8753374963            -2.8291187034
 H            -2.8374913458            -0.3239973612            -3.7305313646
 H             0.0107340456            -0.3271784351            -1.4239455282
 H            -0.3941267497            -0.4069743924             1.9660095926
 H             0.4017580945            -0.3874421063             1.9689461559
 O             0.0066428529            -2.3958957112             0.3927659493
 H             0.0663519727            -2.8019598498            -0.4794358175
73
Mol 14 Formic acid
Ir             3.4073829126             0.8075561515             0.1754161651
 C              1.4021921940             0.8850898289            -0.0609620544
 C              0.7146684315             2.0934157023            -0.2114335107
 C             -0.6578616617             2.1677088638            -0.4395627615
 C             -1.3812136671             0.9779980590            -0.5484279541
 C             -0.7374352906            -0.2576372037            -0.4481462724
 C              0.6367859276            -0.2753956872            -0.2202127820
 H             -1.1371579729             3.1360705954            -0.5403762890
 H             -2.4522758081             1.0136836080            -0.7248808985
 H            -1.2794748482            -1.1918229251            -0.5543789405
 P             3.0894285397             3.1279925455             0.0209125004
 P             2.9014610310            -1.4767252766             0.2078057365
 C             2.8506268068            -2.3460031926             1.9042305702
 C             3.5938279141            -2.6328343054            -1.1332604645
 C             3.2934560048             4.2802639452             1.5245774478
 C             3.7554497341             3.9314168880            -1.5721011600
 H             3.4117902811             0.8516622350             1.8978300042
 C             2.9309445144             3.3485391434            -2.7426986938
 H             2.9454203673             2.2569518070            -2.7486610008
 H             1.8901125148             3.6804898242            -2.7008092500
 H             3.3647716756             3.7034765901            -3.6855082029
 C             3.6549908756             5.4662246046            -1.6535014792
 H             2.6311891759             5.8208119829            -1.5089914742
 H             4.3080357138             5.9712633709            -0.9369743850
 H             3.9737103291             5.7820999611            -2.6547366152
 C             5.2325713359             3.5079199823            -1.7272974034
 H             5.6145986308             3.8825417394            -2.6850305664
 H             5.8683194503             3.9255090945            -0.9385093905
 H             5.3419153124             2.4210207404            -1.7154097226
 C             2.5470035496             5.6254557274             1.3571160110
 H             3.0444357944             6.3120802422             0.6737396939
 H             1.5205922885             5.4728286407             1.0143118255
 H             2.5014381853             6.1199861417             2.3351565615
 C             2.6485037846             3.5679126313             2.7357119419
 H             1.5847756698             3.3765600460             2.5659326736
 H             3.1263785571             2.6154538407             2.9634915823
 H             2.7373579069             4.2211894304             3.6121409107
 C             4.7861401551             4.5291872074             1.8139208696
 H             4.8822637041             5.1364316389             2.7225257742
 H             5.3298894405             3.5960435356             1.9887880329
 H             5.2830905333             5.0747141323             1.0056150841
 C             3.7171525657            -1.8113108736            -2.4362224142
 H             2.7570445810            -1.3833520204            -2.7383015710
 H             4.4314339407            -0.9928771156            -2.3357524902
 H             4.0580312891            -2.4797641362            -3.2366894634
 C             2.6690654658            -3.8335996056            -1.4328368408
 H             1.6526362951            -3.5026812343            -1.6595921369
 H             3.0565013407            -4.3615144391            -2.3129801072
 H             2.6204659211            -4.5550989308            -0.6177724787
 C             5.0017129129            -3.1157130885            -0.7283118556
 H             5.4607643784            -3.6382955855            -1.5764344674
 H             5.6578169105            -2.2780464006            -0.4675125235
 H             4.9790798063            -3.8161724474             0.1110574882
 C             2.3980684756            -3.8182271772             1.8403148260
 H             1.4603816017            -3.9327646718             1.2900605215
 H             3.1522495773            -4.4716787145             1.3939814020
 H             2.2271987336            -4.1772340394             2.8629664745
 C             1.8134827924            -1.5754437327             2.7552184969
 H             0.8021555803            -1.6950590467             2.3584533017
 H             1.8271592332            -1.9818561576             3.7739545208
 H             2.0409187057            -0.5086913524             2.8079212048
 C             4.2247421270            -2.2634016761             2.5986718069
 H             4.1485760114            -2.7219779924             3.5923480008
 H             5.0076429061            -2.7988288999             2.0542966867
 H             4.5463287025            -1.2300291057             2.7381599012
 H             3.4491751882             0.7531614594            -1.4473703119
 O             1.4419901481             3.2810422354            -0.1550352979
 O             1.2833434385            -1.5106560818            -0.1753218374
 O             5.6866835191             0.6318613002             0.1329105148
 C             6.3130193746             0.7828304522             1.1871518757
 O             5.7762299544             1.0215762053             2.3485793174
 H             7.4076640614             0.7219018027             1.2030917209
 H             4.7412952984             1.0028821066             2.1906733563
74
Mol 14 Carbonic Acid
Ir         3.40490        0.80590        0.16510
C          1.40050        0.88430       -0.06440
C          0.71540        2.09280       -0.22900
C         -0.65760        2.16660       -0.45460
C         -1.38360        0.97700       -0.54640
C         -0.74230       -0.25870       -0.43200
C          0.63250       -0.27670       -0.20730
H         -1.13540        3.13460       -0.56650
H         -2.45510        1.01270       -0.72050
H         -1.28660       -1.19290       -0.52500
P          3.09090        3.12590        0.01050
P          2.89930       -1.47860        0.21330
C          2.87140       -2.34530        1.91210
C          3.57350       -2.63910       -1.13360
C          3.27210        4.27020        1.52230
C          3.78300        3.93870       -1.56760
H          3.44850        0.85040        1.88920
C          2.97670        3.36300       -2.75430
H          2.99210        2.27150       -2.76700
H          1.93490        3.69310       -2.72520
H          3.42360        3.72470       -3.68850
C          3.68620        5.47390       -1.64290
H          2.66070        5.82900       -1.51280
H          4.32820        5.97420       -0.91330
H          4.02100        5.79440       -2.63740
C          5.26150        3.51290       -1.70160
H          5.65950        3.89100       -2.65150
H          5.88520        3.92540       -0.90050
H          5.36640        2.42550       -1.69270
C          2.53070        5.61740        1.35020
H          3.04130        6.30780        0.68030
H          1.51030        5.46870        0.98830
H          2.46850        6.10580        2.33040
C          2.60600        3.55150        2.71830
H          1.54380        3.36690        2.53150
H          3.07650        2.59510        2.94530
H          2.68500        4.19760        3.60100
C          4.76050        4.51330        1.83670
H          4.84420        5.11300        2.75150
H          5.30000        3.57790        2.01280
H          5.27080        5.06460        1.04070
C          3.67250       -1.82250       -2.44150
H          2.70580       -1.39980       -2.72980
H          4.38380       -0.99980       -2.35520
H          4.00370       -2.49200       -3.24520
C          2.64930       -3.84460       -1.41460
H          1.62780       -3.51850       -1.62510
H          3.02400       -4.37330       -2.29990
H          2.61750       -4.56410       -0.59700
C          4.98910       -3.11480       -0.74810
H          5.43970       -3.63640       -1.60150
H          5.64340       -2.27300       -0.49580
H          4.98170       -3.81370        0.09280
C          2.41690       -3.81710        1.85900
H          1.47130       -3.93290        1.32260
H          3.16440       -4.47240        1.40400
H          2.26070       -4.17300        2.88500
C          1.84670       -1.57070        2.77460
H          0.83020       -1.68910        2.39070
H          1.87240       -1.97480        3.79400
H          2.07700       -0.50440        2.82210
C          4.25570       -2.26190        2.58590
H          4.19180       -2.70840        3.58580
H          5.02760       -2.80830        2.03670
H          4.58600       -1.22930        2.70890
H          3.42190        0.75000       -1.45770
O          1.44610        3.27910       -0.19080
O          1.27650       -1.51280       -0.15020
O          5.68920        0.63500        0.12740
C          6.32590        0.80000        1.17980
O          5.80550        1.03350        2.34880
O          7.65920        0.75180        1.20040
H          7.94390        0.58710        0.28790
H          4.77750        1.00230        2.19770
73
Mol 14 bicarbonate
Ir             3.3892753062             0.7926704946             0.1942671859
 C              1.3882549536             0.8872332737            -0.0947759135
 C              0.7248835741             2.0995576943            -0.3189878908
 C             -0.6443774882             2.1873678516            -0.5697872604
 C             -1.3919951931             1.0064211893            -0.6182013552
 C             -0.7747565450            -0.2345042481            -0.4319210548
 C              0.5973539261            -0.2652708203            -0.1847373704
 H             -1.1058315238             3.1576505815            -0.7290097970
 H             -2.4611481417             1.0528855888            -0.8102302451
 H            -1.3372158533            -1.1621967424            -0.4848818536
 P             3.1160991729             3.0830800932             0.0105933758
 P             2.8717941140            -1.4589009840             0.2408403595
 C             2.9530631978            -2.3450152001             1.9301801828
 C             3.4715252251            -2.6065062510            -1.1541557978
 C             3.2214307976             4.2424627245             1.5218378467
 C             3.9096433013             3.8953277263            -1.5230640918
 H             3.2969251865             0.8319695585             1.8821446153
 C             3.1784456372             3.3204698696            -2.7572857766
 H             3.1962346101             2.2288951883            -2.7589650621
 H             2.1358692850             3.6505296933            -2.7924243298
 H             3.6843228935             3.6792355335            -3.6633376478
 C             3.8276275199             5.4303036103            -1.6143001114
 H             2.7975008284             5.7942031779            -1.5534942046
 H             4.4234579471             5.9291503117            -0.8452334395
 H             4.2314650830             5.7449832629            -2.5862319193
 C             5.3902523256             3.4552527540            -1.5511851410
 H             5.8354960144             3.7537408175            -2.5100734702
 H             5.9729198986             3.9354116448            -0.7579070141
 H             5.4992430750             2.3739486096            -1.4301172015
 C             2.5052563937             5.5964063587             1.3123184316
 H             3.0510657427             6.2756061779             0.6577823660
 H             1.4997871572             5.4546359088             0.9062899351
 H             2.4069176839             6.0955364117             2.2855770131
 C             2.4874062189             3.5304341112             2.6806564129
 H             1.4315152780             3.3662736670             2.4424660583
 H             2.9307640958             2.5618561949             2.9112887216
 H             2.5393206765             4.1682017877             3.5729165585
 C             4.6954034511             4.4604238186             1.9147838192
 H             4.7396829110             5.0448191479             2.8436069014
 H             5.2161634067             3.5142897205             2.0921195499
 H             5.2476398858             5.0210690019             1.1532263945
 C             3.3274670372            -1.8235332781            -2.4790680613
 H             2.2923673186            -1.5123965010            -2.6534731006
 H             3.9501143669            -0.9291985161            -2.4869000226
 H             3.6298419649            -2.4803768610            -3.3058623989
 C             2.6475904265            -3.9030865960            -1.3102761699
 H             1.5763843748            -3.6859269343            -1.3591397361
 H             2.9335000623            -4.3931703180            -2.2505864036
 H             2.8172362826            -4.6222422976            -0.5093369823
 C             4.9660523426            -2.9095514965            -0.9241167936
 H             5.3832651805            -3.3927799677            -1.8175073415
 H             5.5321594571            -1.9897700527            -0.7388816901
 H             5.1241802157            -3.5914267756            -0.0820920008
 C             2.5892414530            -3.8419500913             1.9129850913
 H             1.6316724338            -4.0284641218             1.4179701451
 H             3.3592881619            -4.4530208671             1.4342286203
 H             2.5005563615            -4.1944488095             2.9495439544
 C             1.9285202783            -1.6303877610             2.8412310466
 H             0.9033120663            -1.8089495744             2.5044479010
 H             2.0290744864            -2.0265598011             3.8602377632
 H             2.1029391441            -0.5527467801             2.8685943116
 C             4.3660193043            -2.1719471644             2.5257108165
 H             4.3781216017            -2.5915773670             3.5406725343
 H             5.1296178701            -2.6986849930             1.9458880099
 H             4.6611634765            -1.1234347068             2.5904536876
 H             3.5581321855             0.7461485082            -1.4406259727
 O             1.4768770722             3.2735577613            -0.3010915940
 O             1.2203543792            -1.5073475993            -0.0430503770
 O             5.5870022187             0.5644348803             0.1950308375
 C             6.4128452639             0.7928546883             1.1721933997
 O             5.8316417032             1.1550112901             2.3784263207
 O             7.6344325649             0.7153253598             1.1186760949
 H             4.8613236730             1.1161558323             2.2221023460
74
TS 9 Carbonic Acid
Ir         3.42260        0.80410        0.19240
C          1.41180        0.88730       -0.04620
C          0.73200        2.09850       -0.20660
C         -0.64170        2.17680       -0.42840
C         -1.36910        0.98820       -0.52360
C         -0.73160       -0.25040       -0.41910
C          0.64390       -0.27210       -0.19780
H         -1.11900        3.14550       -0.53490
H         -2.44100        1.02710       -0.69430
H         -1.27930       -1.18210       -0.51740
P          3.11500        3.13050        0.01150
P          2.91220       -1.48370        0.20830
C          2.89590       -2.36770        1.89460
C          3.59280       -2.60650       -1.16190
C          3.33130        4.29050        1.50270
C          3.78890        3.90060       -1.59170
H          3.40410        0.85330        1.97430
C          2.96860        3.29670       -2.75510
H          2.99030        2.20520       -2.75220
H          1.92470        3.61970       -2.71740
H          3.39910        3.64370       -3.70230
C          3.68630        5.43360       -1.69930
H          2.66090        5.78830       -1.56600
H          4.33420        5.95020       -0.98660
H          4.01030        5.73400       -2.70350
C          5.26730        3.47430       -1.73010
H          5.64830        3.81430       -2.70110
H          5.89980        3.92270       -0.95670
H          5.38230        2.38930       -1.67370
C          2.58110        5.63190        1.32620
H          3.05880        6.30190        0.61320
H          1.54510        5.47330        1.01680
H          2.56540        6.14780        2.29380
C          2.69810        3.58570        2.72500
H          1.64910        3.33100        2.54740
H          3.22970        2.67700        3.00260
H          2.73560        4.27270        3.57830
C          4.82680        4.53690        1.78020
H          4.92810        5.15190        2.68290
H          5.36490        3.60210        1.96320
H          5.32080        5.07510        0.96540
C          3.68100       -1.76140       -2.45340
H          2.71200       -1.33400       -2.72790
H          4.39680       -0.94330       -2.35600
H          4.00690       -2.41340       -3.27320
C          2.67910       -3.81500       -1.46300
H          1.65470       -3.49510       -1.66940
H          3.05950       -4.32650       -2.35570
H          2.65360       -4.54700       -0.65630
C          5.01490       -3.07220       -0.78680
H          5.47090       -3.56800       -1.65240
H          5.65700       -2.22760       -0.51440
H          5.01570       -3.79110        0.03700
C          2.45820       -3.84410        1.82000
H          1.51150       -3.96380        1.28640
H          3.21210       -4.48190        1.35140
H          2.31210       -4.21760        2.84120
C          1.86070       -1.61990        2.76940
H          0.84620       -1.74160        2.38150
H          1.88980       -2.04300        3.78080
H          2.07440       -0.55170        2.84470
C          4.28260       -2.27780        2.56490
H          4.22530       -2.74220        3.55700
H          5.05580       -2.80990        2.00410
H          4.61030       -1.24630        2.70470
H          3.43420        0.74520       -1.39910
O          1.46660        3.28320       -0.16730
O          1.28810       -1.50940       -0.15290
O          5.65710        0.64170        0.21690
C          6.21680        0.81700        1.33620
O          5.62760        1.03480        2.43950
O          7.56120        0.77300        1.38470
H          7.85870        0.61150        0.47610
H          4.38070        0.95110        2.13520
73
TS 9 Formic Acid
Ir             3.4224202809             0.8058253330             0.2202927760
 C              1.4159224814             0.8892142532            -0.0543753851
 C              0.7329633051             2.1019122862            -0.1854160593
 C             -0.6379400724             2.1823854996            -0.4224976531
 C             -1.3599946024             0.9946207863            -0.5605848397
 C             -0.7193472947            -0.2443873390            -0.4822139363
 C              0.6533725382            -0.2678565121            -0.2443281880
 H             -1.1173597897             3.1521572396            -0.5071194630
 H             -2.4297137345             1.0349684332            -0.7440506305
 H            -1.2628595178            -1.1746469801            -0.6117578784
 P             3.1163036143             3.1303947285             0.0245280263
 P             2.9150649816            -1.4821893626             0.1860497392
 C             2.8562418755            -2.3942992879             1.8570014483
 C             3.6281118424            -2.5863824679            -1.1851404151
 C             3.3883273788             4.3232647669             1.4801940475
 C             3.7391871450             3.8690019517            -1.6145152600
 H             3.3298950617             0.8608131574             1.9884960676
 C             2.8840525054             3.2422704814            -2.7403681561
 H             2.9078211807             2.1511773134            -2.7176016638
 H             1.8415063846             3.5657295314            -2.6775567756
 H             3.2851393081             3.5721461646            -3.7062967199
 C             3.6261408258             5.3996074330            -1.7487743293
 H             2.6025947324             5.7516230442            -1.5949010790
 H             4.2903568116             5.9341992247            -1.0650245907
 H             3.9208197491             5.6815079813            -2.7672542863
 C             5.2140735314             3.4456605606            -1.7934733892
 H             5.5596590108             3.7645039571            -2.7846026771
 H             5.8714679085             3.9136475541            -1.0532621797
 H             5.3367920420             2.3627492049            -1.7175525956
 C             2.6098371432             5.6498553866             1.3142023721
 H             3.0273572375             6.3023237411             0.5490114865
 H             1.5579070864             5.4683238926             1.0806288132
 H             2.6526038234             6.1961263795             2.2642994690
 C             2.8325262443             3.6365085118             2.7489518346
 H             1.7877738011             3.3370174504             2.6241990872
 H             3.4103510378             2.7576502057             3.0310131799
 H             2.8795340501             4.3516031424             3.5786972117
 C             4.8919842283             4.5987025873             1.6760400246
 H             5.0292893612             5.2250441979             2.5660686996
 H             5.4547447981             3.6750206608             1.8403117298
 H             5.3347152176             5.1339947438             0.8308490345
 C             3.7366262722            -1.7276873242            -2.4660069845
 H             2.7716477954            -1.2989568944            -2.7520397758
 H             4.4496851491            -0.9101837715            -2.3491682764
 H             4.0767881639            -2.3713530068            -3.2865922211
 C             2.7253053834            -3.7948365764            -1.5179503548
 H             1.7027273845            -3.4769790116            -1.7360034258
 H             3.1223831455            -4.2907100149            -2.4121727415
 H             2.6910926336            -4.5394116166            -0.7233688074
 C             5.0448778014            -3.0503799728            -0.7887559972
 H             5.5169632633            -3.5391588215            -1.6497358755
 H             5.6807986394            -2.2062792671            -0.5007698025
 H             5.0334141662            -3.7753785798             0.0298352155
 C             2.4303702315            -3.8719622420             1.7498993449
 H             1.4995200510            -3.9898532857             1.1887717589
 H             3.2008620329            -4.4985795486             1.2932980595
 H             2.2585527343            -4.2606943953             2.7613512256
 C             1.7948022662            -1.6646074677             2.7149094717
 H             0.7909403243            -1.7884548299             2.3007338579
 H             1.8018629988            -2.0995755153             3.7217492853
 H             1.9998999357            -0.5959165846             2.8063874272
 C             4.2235922089            -2.3061562047             2.5656282523
 H             4.1474311079            -2.7998289169             3.5422662172
 H             5.0191525955            -2.8102616424             2.0098602525
 H             4.5299994318            -1.2739564269             2.7427598277
 H             3.5063796498             0.7491847535            -1.3732374153
 O             1.4631770113             3.2872963213            -0.0987908442
 O             1.3008875576            -1.5039634650            -0.2185761350
 O             5.6580590358             0.6482007702             0.3011857224
 C             6.1778722591             0.8048827871             1.4323946274
 O             5.5446137579             1.0229965188             2.5176847895
 H             7.2738419216             0.7499002986             1.5071050019
 H             4.3337372390             0.9532012810             2.1900864197
74
Mol 15 Carbonic Acid
Ir             3.4042231778             0.8051056644             0.3125498694
 C              1.4196657371             0.9115846490            -0.1273955042
 C              0.7901354559             2.1341994380            -0.3736476833
 C             -0.5694829523             2.2351051899            -0.6643443750
 C             -1.3258889981             1.0603057924            -0.7112554334
 C             -0.7403558809            -0.1876870490            -0.4785515923
 C              0.6229256269            -0.2342467228            -0.1922301480
 H             -1.0176389569             3.2060119430            -0.8485910968
 H             -2.3870057639             1.1178465092            -0.9361209068
 H            -1.3212442184            -1.1033368803            -0.5182926736
 P             3.1973976552             3.1126685996            -0.0933450762
 P             2.8771117616            -1.4854333423             0.2251721124
 C             3.0380826866            -2.6041003730             1.7460535859
 C             3.4577444559            -2.3642719701            -1.3541156396
 C             3.4913686742             4.3943691244             1.2716513111
 C             3.9123480889             3.6861644192            -1.7563968851
 H             2.7632734152             0.9636446862             2.0404066955
 C             3.1285226909             2.9465566980            -2.8664465098
 H             3.1900479746             1.8615750843            -2.7664477733
 H             2.0729564329             3.2312622373            -2.8739268087
 H             3.5609623753             3.2200008811            -3.8363279192
 C             3.7732131603             5.1965973487            -2.0311993445
 H             2.7327033684             5.5281372657            -1.9687171928
 H             4.3789145332             5.8081994760            -1.3586560191
 H             4.1223530317             5.3991236474            -3.0512688052
 C             5.3997681264             3.2714022008            -1.8160588462
 H             5.7773591661             3.4452412556            -2.8311850516
 H             6.0203488219             3.8570369172            -1.1323544920
 H             5.5419973039             2.2157939349            -1.5708827645
 C             2.6633864461             5.6811934974             1.0595796218
 H             2.9658272005             6.2491325663             0.1800640467
 H             1.5977957031             5.4560592108             0.9723218550
 H             2.8022334606             6.3307577726             1.9323702691
 C             3.0423172194             3.7614832369             2.6088046737
 H             2.0187278977             3.3758577174             2.5594198690
 H             3.7131061894             2.9591761752             2.9212510342
 H             3.0642737803             4.5371040825             3.3834168057
 C             4.9966057230             4.7165530596             1.3758185234
 H             5.1679053133             5.3258790159             2.2713850962
 H             5.6008315167             3.8095373051             1.4776486391
 H             5.3668060230             5.2854034992             0.5190646020
 C             2.7475197595            -1.6772235711            -2.5444178391
 H             1.6639858962            -1.8169892197            -2.5035987440
 H             2.9531178587            -0.6064831575            -2.5900895652
 H             3.1132593412            -2.1303479400            -3.4735931893
 C             3.1072866134            -3.8641900929            -1.4207955407
 H             2.0341627486            -4.0379270798            -1.2997505646
 H             3.3929700581            -4.2458498807            -2.4088162811
 H             3.6462444072            -4.4595584892            -0.6802904734
 C             4.9852438363            -2.1721641698            -1.4877208194
 H             5.3042562288            -2.5311312626            -2.4739417541
 H             5.2772907238            -1.1234079274            -1.3911974446
 H             5.5410415296            -2.7414528434            -0.7377692889
 C             2.0387398929            -3.7819851613             1.7214072682
 H             1.0106414225            -3.4266956705             1.6184126303
 H             2.2346859524            -4.4975076749             0.9231260757
 H             2.1167531102            -4.3230048954             2.6723011723
 C             2.7213136634            -1.7443435080             2.9912709854
 H             1.7545761528            -1.2373170645             2.9066725232
 H             2.6701762031            -2.4056012406             3.8643237715
 H             3.4995173093            -1.0024626323             3.1798054523
 C             4.4892069439            -3.1135984554             1.8712806958
 H             4.6080008993            -3.6119044797             2.8409241150
 H             4.7490094663            -3.8406884324             1.0976358870
 H             5.2138631463            -2.2940554278             1.8338246082
 H             3.7269133590             0.6778654480            -1.2178286447
 O             1.5547731852             3.3019328915            -0.3207086962
 O             1.2182418953            -1.4758368004             0.0439516913
 O             5.5561397354             0.6758136091             0.6408269347
 C             5.9884753157             0.7377416199             1.8433571057
 O             5.3349541214             0.8683572548             2.8967498012
 O             7.3504049434             0.6423432076             1.9195317463
 H             7.5499476600             0.7010006896             2.8652008927
 H             3.5593499383             0.9281559998             2.2030790394
73
Mol 15 Formic Acid
Ir             3.4190747388             0.7863253688             0.2485083353
 C              1.4147225790             0.9069654473            -0.0964307783
 C              0.7941363221             2.1214275977            -0.3982838464
 C             -0.5702465573             2.2242823484            -0.6657178181
 C             -1.3405044188             1.0583821198            -0.6409515683
 C             -0.7623472872            -0.1842871725            -0.3663896500
 C              0.6060246015            -0.2323957134            -0.1061010355
 H             -1.0104931195             3.1900776619            -0.8911595362
 H             -2.4053085194             1.1178175634            -0.8467029575
 H            -1.3515180162            -1.0954313522            -0.3603127669
 P             3.2010250810             3.1058288349            -0.1098695932
 P             2.8619911800            -1.4984312102             0.2421291465
 C             3.0811941359            -2.5692392304             1.7920268026
 C             3.3594718386            -2.4378481643            -1.3303482273
 C             3.3551842114             4.3531507545             1.3168518813
 C             4.0190997039             3.7454180187            -1.6981036781
 H             2.9593637363             0.9202179271             2.0178151454
 C             3.3185551449             3.0435734274            -2.8845460118
 H             3.3830080525             1.9560087214            -2.8179673073
 H             2.2636196214             3.3227868120            -2.9514071649
 H             3.8137250654             3.3539104013            -3.8123768846
 C             3.9061639363             5.2647896117            -1.9301843954
 H             2.8666261519             5.6044438652            -1.9292731077
 H             4.4683494795             5.8466120298            -1.1959631742
 H             4.3281003570             5.4979639172            -2.9155198504
 C             5.5077168285             3.3315933824            -1.6637570695
 H             5.9636745488             3.5657808568            -2.6335517271
 H             6.0690103754             3.8778012980            -0.8995679896
 H             5.6330016982             2.2635712695            -1.4694403811
 C             2.5677263750             5.6544149184             1.0394526760
 H             2.9956355134             6.2556129583             0.2384178077
 H             1.5240841714             5.4441255617             0.7935820963
 H             2.5835879700             6.2666367555             1.9492568830
 C             2.7316224592             3.6997317269             2.5731961598
 H             1.7305828417             3.3001921235             2.3808357931
 H             3.3645608093             2.9060908332             2.9708671919
 H             2.6365169950             4.4659352805             3.3514709806
 C             4.8375137752             4.6582356650             1.6120196685
 H             4.8970687977             5.2955981523             2.5029446284
 H             5.4011393086             3.7452007023             1.8264281594
 H             5.3267185363             5.1972831964             0.7957253747
 C             2.6038664290            -1.7756061986            -2.5067846808
 H             1.5218927737            -1.9017576345            -2.4138619775
 H             2.8182807883            -0.7087610504            -2.5902449491
 H             2.9229799742            -2.2582388755            -3.4382201191
 C             2.9907438853            -3.9344380332            -1.3346645645
 H             1.9226037276            -4.0919964696            -1.1596362265
 H             3.2271716672            -4.3492614452            -2.3222866208
 H             3.5570369499            -4.5132316856            -0.6012267868
 C             4.8809773014            -2.2671965184            -1.5388574410
 H             5.1504949272            -2.6589392890            -2.5273737119
 H             5.1870551085            -1.2195503919            -1.4858542581
 H             5.4639066628            -2.8217939745            -0.7982090507
 C             2.0729011156            -3.7390445021             1.8457450879
 H             1.0440537487            -3.3780147073             1.7753357304
 H             2.2298010795            -4.4796951698             1.0621759130
 H             2.1871533119            -4.2520359750             2.8084380739
 C             2.8185119576            -1.6733237759             3.0244001813
 H             1.8544920109            -1.1580867050             2.9617222125
 H             2.7951694771            -2.3089220898             3.9173319228
 H             3.6078687737            -0.9329946462             3.1652406073
 C             4.5321299993            -3.0876120592             1.8723996693
 H             4.6903977514            -3.5538868888             2.8523474124
 H             4.7510676914            -3.8429454121             1.1132556191
 H             5.2602260210            -2.2761422638             1.7732314043
 H             3.6118872735             0.6508225186            -1.3067224341
 O             1.5734983903             3.2781515253            -0.4374545504
 O             1.1975378371            -1.4737189926             0.1467610315
 O             5.5890818196             0.5705726316             0.3717914606
 C             6.1584355977             0.8304765523             1.4960248270
 O             5.6211073576             1.1878721476             2.5549323573
 H             7.2588202993             0.7040906201             1.4618026127
 H             3.7762007417             1.0052741026             2.0783403350
73
TS 10 Carbonic Acid
Ir             3.4300945113             0.8063667808             0.2980269104
 C              1.4478443794             0.9150333670            -0.1088502812
 C              0.8063281344             2.1416212628            -0.3194055471
 C             -0.5617939910             2.2460139081            -0.5630446955
 C             -1.3188719226             1.0715410834            -0.6034099806
 C             -0.7260760502            -0.1797718377            -0.4114111509
 C              0.6456366208            -0.2307695301            -0.1709368210
 H             -1.0164867552             3.2192629299            -0.7159355440
 H             -2.3870664584             1.1321624476            -0.7905213778
 H            -1.3086491276            -1.0944768110            -0.4461434585
 P             3.2187489556             3.1152764539            -0.1039843256
 P             2.9045454018            -1.4862511298             0.2029297984
 C             3.0708463794            -2.6457036877             1.6939064685
 C             3.4849244370            -2.3317786188            -1.3968139142
 C             3.5738807001             4.4277900311             1.2172261568
 C             3.8741802601             3.6524835325            -1.8050971590
 H             1.9972763776             1.0539291190             2.4345405283
 C             3.0528742700             2.8919872172            -2.8725530696
 H             3.1217706399             1.8082678915            -2.7607804537
 H             1.9959565031             3.1692585229            -2.8426706705
 H             3.4448830551             3.1512706463            -3.8632174058
 C             3.7220684301             5.1574796548            -2.1011538741
 H             2.6862872790             5.4913001146            -1.9923557146
 H             4.3600310612             5.7791914366            -1.4690588375
 H             4.0209587348             5.3421698537            -3.1403885099
 C             5.3591615967             3.2411905177            -1.9155262592
 H             5.7039624547             3.4204138495            -2.9413446229
 H             6.0014855920             3.8220521865            -1.2484855615
 H             5.5097844904             2.1841368178            -1.6814917603
 C             2.7613585559             5.7249369704             1.0108573287
 H             3.0665066980             6.2928149813             0.1320492781
 H             1.6922011716             5.5140431418             0.9306640142
 H             2.9126820191             6.3694201208             1.8855297187
 C             3.1600179293             3.8259936813             2.5777307310
 H             2.1018813201             3.5491453370             2.5937576581
 H             3.7597577462             2.9512698447             2.8372084315
 H             3.3132013244             4.5873126234             3.3522337271
 C             5.0874285357             4.7246123512             1.2621396428
 H             5.2995196961             5.3471786378             2.1396381669
 H             5.6796010182             3.8092220954             1.3596016975
 H             5.4366558528             5.2719837505             0.3826681323
 C             2.7797448745            -1.6181373351            -2.5737914675
 H             1.6942323352            -1.7376220733            -2.5271897631
 H             3.0018189241            -0.5499151405            -2.6094996662
 H             3.1314402402            -2.0635302084            -3.5119705334
 C             3.1296876276            -3.8285332972            -1.4937232776
 H             2.0573600303            -4.0018821698            -1.3665810135
 H             3.4066539959            -4.1904608708            -2.4915981163
 H             3.6728208242            -4.4395721764            -0.7694166441
 C             5.0126686388            -2.1433772139            -1.5276210457
 H             5.3335425588            -2.5015463030            -2.5135437840
 H             5.3059100799            -1.0949490736            -1.4296161615
 H             5.5665740276            -2.7129244544            -0.7767799777
 C             2.0867929635            -3.8350592202             1.6424116638
 H             1.0577115595            -3.4923740559             1.5101959658
 H             2.3141303011            -4.5522850376             0.8538861563
 H             2.1432763031            -4.3708081403             2.5979494434
 C             2.7389805142            -1.8153199649             2.9526399926
 H             1.7309644832            -1.3929739870             2.9061590646
 H             2.7779638479            -2.4798448880             3.8242865101
 H             3.4562536859            -1.0071023031             3.1085076094
 C             4.5280246599            -3.1388766174             1.8124260154
 H             4.6465807498            -3.6639922260             2.7678300680
 H             4.8026721741            -3.8397082647             1.0196865171
 H             5.2410871249            -2.3085414044             1.8052259541
 H             3.7636598959             0.6840587533            -1.1919896701
 O             1.5696169906             3.3109967649            -0.2789175830
 O             1.2446270989            -1.4778309128             0.0215151557
 O             5.5736749801             0.6892630349             0.7165456366
 C             5.7975440755             0.7498282232             1.9778826736
 O             4.9420561770             0.8605584236             2.8711354086
 H             6.8715253605             0.6942632599             2.2478844535
 H             2.6796361375             1.0248350864             2.7391224473
73
TS 10 Bicarbonate
Ir             3.4222374351             0.8559056559             0.2902916793
 C              1.4270185415             0.9431931686            -0.1267086105
 C              0.7730198426             2.1665971368            -0.3041396008
 C             -0.5937833775             2.2592564974            -0.5662770147
 C             -1.3316052279             1.0721179766            -0.6523930333
 C             -0.7215720530            -0.1769771531            -0.4858792367
 C              0.6490307969            -0.2146640774            -0.2247471637
 H             -1.0653313965             3.2289454573            -0.6966157453
 H             -2.3988428247             1.1212078678            -0.8545643662
 H            -1.2933735021            -1.0980140078            -0.5524269788
 P             3.1969328798             3.1168715242            -0.0906491933
 P             2.9342194571            -1.4276101010             0.2259462823
 C             3.0522143213            -2.5692385230             1.7391190353
 C             3.6227799160            -2.2985113809            -1.3184452842
 C             3.6523931690             4.3951591732             1.2310186109
 C             3.7830994813             3.6906162399            -1.8110365884
 H             2.2714388106             1.1005338239             2.2332931280
 C             2.9203624227             2.9382903615            -2.8508509406
 H             2.9883589467             1.8552884554            -2.7354745537
 H             1.8661991912             3.2198507731            -2.7799614000
 H             3.2770256511             3.1979246921            -3.8560133518
 C             3.6139420572             5.1971072514            -2.0861456892
 H             2.5817710606             5.5248515242            -1.9275282407
 H             4.2748926677             5.8133874784            -1.4717162515
 H             3.8686215016             5.3984011101            -3.1355891272
 C             5.2636010082             3.2828268829            -1.9916141185
 H             5.5385203448             3.3832429612            -3.0502935145
 H             5.9383707328             3.9215714773            -1.4160607835
 H             5.4456393050             2.2518160066            -1.6766235446
 C             2.8622896095             5.7150793410             1.1187986414
 H             3.1041392630             6.2910938280             0.2241234109
 H             1.7848027809             5.5280912833             1.1235225975
 H             3.1006141474             6.3426797955             1.9876819804
 C             3.3427227581             3.7610842060             2.6056648068
 H             2.2847779396             3.4977003000             2.7019604945
 H             3.9482921459             2.8662044754             2.7855807170
 H             3.5730988043             4.5024068607             3.3825190437
 C             5.1764914478             4.6359503647             1.1685229447
 H             5.4841171035             5.1961936254             2.0606372748
 H             5.7258845876             3.6884486416             1.1660295759
 H             5.4768238880             5.2228892040             0.2952960076
 C             2.9972697762            -1.6070195696            -2.5516907358
 H             1.9082269072            -1.7107844895            -2.5644857631
 H             3.2381548409            -0.5436849491            -2.5919350102
 H             3.3971011399            -2.0792723244            -3.4584704156
 C             3.2947071673            -3.7998504656            -1.4320872285
 H             2.2162576764            -3.9855660847            -1.3996034619
 H             3.6667182054            -4.1713504927            -2.3965352788
 H             3.7759445642            -4.3940676454            -0.6521900822
 C             5.1572456804            -2.0855797307            -1.3244853949
 H             5.5440011654            -2.2838156268            -2.3330514486
 H             5.4424326575            -1.0717810082            -1.0219809459
 H             5.6618214731            -2.7725100898            -0.6395488971
 C             2.0862623034            -3.7713327770             1.6559064945
 H             1.0574284692            -3.4408139563             1.4891429869
 H             2.3461001903            -4.4866551902             0.8742289112
 H             2.1189543572            -4.3074068927             2.6134724214
 C             2.6623603219            -1.7279879858             2.9747535792
 H             1.6664984919            -1.2840531222             2.8698975874
 H             2.6377661641            -2.3946994859             3.8471472320
 H             3.3991230511            -0.9383688906             3.1549770710
 C             4.5109933236            -3.0405792762             1.9344213938
 H             4.5743438485            -3.5686910286             2.8950571411
 H             4.8319274818            -3.7441680044             1.1600366680
 H             5.2242227532            -2.2094793709             1.9776191336
 H             3.8194965329             0.7296257774            -1.1964645945
 O             1.5325393677             3.3429152888            -0.2148902315
 O             1.2714185126            -1.4554460992            -0.0489934584
 O             5.5093603807             0.7076488134             0.6377941266
 C             5.7477814695             0.4087303428             1.9433479126
 O             4.7842389060             0.6829698500             2.7704494919
 O             6.8362341035            -0.1181733549             2.2456114198
 H             3.0149245999             1.0003343884             2.4279240651
79
Mol 7b 
  Ir           0.2092186005     -0.6513235059      0.2639881496 
  P            2.0966206312     -0.4910286817     -1.0152293326 
  P           -1.5737157833      0.0563808483      1.4938806053 
  O            2.2120242426      1.1496176189     -1.4700011863 
  C            1.2695829869      1.9765164567     -0.8737010074 
  C            1.3349724190      3.3482691296     -1.1288097192 
  H            2.1112554903      3.7454121373     -1.7770401728 
  C            0.3829404435      4.1840542318     -0.5351337130 
  H            0.4143716571      5.2551348167     -0.7225482629 
  C          -0.6107426556      3.6546908639      0.2952105449 
  H          -1.3579767795      4.2916277693      0.7607073163 
  C          -0.6277014979      2.2758584053      0.5178804094 
  C           0.3021561639      1.3860885941     -0.0442720046 
  O          -1.6201636264      1.7528401385      1.3378351522 
  C           3.8026968287     -0.6332937132     -0.1575863902 
  C           3.7597917916      0.3883175777      1.0017951154 
  H           2.8906495181      0.2150779263      1.6432368826 
  H           3.7083273702      1.4162864372      0.6331154534 
  H           4.6716627174      0.2841575917      1.6057642577 
  C           4.9858081366     -0.2787390421     -1.0756085194 
  H           5.9015292990     -0.2049804100     -0.4726145645 
  H           4.8321671862      0.6836927968     -1.5719936088 
  H           5.1643589656     -1.0429362710     -1.8385389429 
  C           4.0033590548     -2.0363714751      0.4453531761 
  H           3.9638789392     -2.8375307226     -0.2959017167 
  H           3.2533661268     -2.2556938905      1.2074900360 
  H           4.9897779792     -2.0767929561      0.9292340719 
  C           2.1529575456     -1.2386560541     -2.7828435706 
  C           2.9584745975     -0.3940545043     -3.7906664779 
  H           4.0307016476     -0.4002525771     -3.5819161410 
  H           2.6212939650      0.6447478696     -3.7979908233 
  H           2.8173070499     -0.8114222630     -4.7975458596 
  C           2.6943548876     -2.6808030963     -2.7690486470 
  H           2.5249376419     -3.1360941267     -3.7546204239 
  H           2.2124767093     -3.3158336758     -2.0212234764 
  H           3.7730527392     -2.7082909863     -2.5833219184 
  C           0.6775448598     -1.2563433748     -3.2431946925 
  H           0.6137547941     -1.6949076865     -4.2494541745 
  H           0.2627465716     -0.2442446845     -3.2848341002 
  H           0.0537732920     -1.8352896501     -2.5565634259 
  C          -1.5378873949     -0.0062106850      3.4120227148 
  C          -0.0519393552      0.1865779991      3.7923907589 
  H           0.0470167039      0.1634345167      4.8868209707 
  H           0.3278887629      1.1486580280      3.4350852583 
  H           0.5803803524     -0.5946593883      3.3647501936 
  C          -2.0240191842     -1.3709197532      3.9334507477 
  H          -1.5371057113     -2.2134396885      3.4365817093 
  H          -3.1060399495     -1.4913973317      3.8138789909 
  H          -1.8070171951     -1.4468762534      5.0074970667 
  C          -2.3410436483      1.1258317162      4.0852832888 
  H          -3.4193783992      1.0184508666      3.9529577949 
  H          -2.0459891285      2.1032126334      3.6985764876 
  H          -2.1412981660      1.1079112461      5.1654721642 
  C          -3.3296130555     -0.3222598909      0.8310570513 
  C          -3.5227112664     -1.8475711798      0.7376084120 
  H          -4.5124604603     -2.0641751384      0.3130590896 
  H          -3.4599937527     -2.3495939352      1.7062437073 
  H          -2.7667529691     -2.2864883796      0.0807399289 
  C          -4.4799112841      0.3111763480      1.6313101844 
  H          -4.3257202595      1.3849312861      1.7717551461 
  H          -4.6097035251     -0.1545525426      2.6129180618 
  H          -5.4228008593      0.1764426733      1.0828133860 
  C          -3.3486562971      0.2549617070     -0.6024534905 
  H          -2.5036026113     -0.1248364133     -1.1857400979 
  H          -3.2909241903      1.3468827425     -0.5956687141 
  H          -4.2834058523     -0.0394185349     -1.0998807241 
  H           0.0284817804     -2.3370402885      0.3711721560 
  O          -0.5256012439     -6.1003412560      0.0893284514 
  H          -1.0095704493     -5.8170390436     -0.6962371153 
  H          -0.8539076231     -5.4919287150      0.8025179403 
  O          -1.1751207584     -4.1805715817      1.8870227045 
  H          -0.3308188086     -4.0788290041      2.3878928037 
  H          -1.1023374283     -3.4055196295      1.2931082933 
  O           1.7024582838     -4.4273677247      0.0801095669 
  H           1.1878326796     -3.6029530939     -0.0412128988 
  H           1.0247684309     -5.1341036475     -0.0004664203 
  O           1.3598619936     -3.4213679114      2.6468427435 
  H           1.1033637314     -2.5860952918      2.2020342800 
  H           1.6940754030     -3.9373676660      1.8792751619
79
TS 11
  Ir          -0.0330372243      0.2358156328     -0.2017141260 
  P            1.4064205906      0.5881892568      1.5390116708 
  P           -1.4533148672      0.6923063461     -1.9447056651 
  O            1.5662562216      2.2786148572      1.6524791648 
  C            0.8507457743      2.9889050402      0.6960573196 
  C            0.9325606814      4.3830267703      0.7052127980 
  H            1.5438049472      4.8891300129      1.4466212894 
  C            0.2115642165      5.0979748481     -0.2562853845 
  H            0.2639044356      6.1843229500     -0.2663158151 
  C          -0.5745524250      4.4378730287     -1.2058891771 
  H          -1.1391798390      4.9865536513     -1.9539599535 
  C          -0.6269964209      3.0427281462     -1.1697272472 
  C           0.0789157945      2.2716223585     -0.2329078451 
  O          -1.4172000719      2.3874193741     -2.1044210107 
  C           0.7530472539      0.2103591863      3.2873773629 
  C          -0.5291282443      1.0610169984      3.4343839181 
  H          -1.2212420935      0.8692755443      2.6086908223 
  H          -0.3024920949      2.1308137409      3.4470749990 
  H          -1.0267165105      0.8016269779      4.3784966022 
  C           1.7149000502      0.5623947526      4.4346741841 
  H           1.1853979246      0.4689818877      5.3927574660 
  H           2.0806515283      1.5904459589      4.3548526361 
  H           2.5747343091     -0.1122623260      4.4740900819 
  C           0.3631728148     -1.2804298375      3.3540804789 
  H           1.2251640079     -1.9459450841      3.2558091978 
  H          -0.3474088763     -1.5325689677      2.5622001271 
  H          -0.1095374912     -1.4881010554      4.3235147705 
  C           3.2427173766      0.1444689676      1.3228221381 
  C           4.1920085549      0.9379404192      2.2419257500 
  H           4.1320595204      0.6236688892      3.2858567108 
  H           3.9903623645      2.0114211832      2.1919001915 
  H           5.2257708248      0.7703608422      1.9114100138 
  C           3.4426725942     -1.3734071077      1.4948409003 
  H           4.4798155929     -1.6267064180      1.2366348068 
  H           2.7839688705     -1.9501357172      0.8332580485 
  H           3.2851989757     -1.6938084748      2.5306724804 
  C           3.5620226032      0.5262824229     -0.1417083028 
  H           4.6057668634      0.2630082847     -0.3597898188 
  H           3.4382475562      1.6001074709     -0.3145462841 
  H           2.9075755779     -0.0054911674     -0.8366731809 
  C          -3.3207604076      0.4633086997     -1.6397678289 
  C          -3.6384533146      1.3045206090     -0.3825643370 
  H          -4.6816291705      1.1294764624     -0.0866383786 
  H          -3.5096496834      2.3740867715     -0.5704285376 
  H          -2.9857881386      1.0246495235      0.4499744255 
  C          -3.5962324030     -1.0182621672     -1.3152960365 
  H          -2.9870976063     -1.3454912480     -0.4677573726 
  H          -3.3881606831     -1.6819839312     -2.1583194342 
  H          -4.6542676027     -1.1400142402     -1.0469540998 
  C          -4.2208492634      0.9420770359     -2.7918898538 
  H          -4.1327838144      0.3100981954     -3.6802195166 
  H          -3.9926855900      1.9743381291     -3.0738965327 
  H          -5.2710960958      0.9072510795     -2.4710066936 
  C          -0.9686527983      0.2260738934     -3.7285490383 
  C          -1.4480052441     -1.1955617760     -4.0813559276 
  H          -1.0137330127     -1.4823518179     -5.0487548785 
  H          -2.5362686452     -1.2417245282     -4.1969929195 
  H          -1.1409694453     -1.9546962258     -3.3525756539 
  C          -1.4738426997      1.2364535302     -4.7785786465 
  H          -1.1672828299      2.2555377939     -4.5323644352 
  H          -2.5606838421      1.2255911654     -4.8868586138 
  H          -1.0447393286      0.9738862416     -5.7547171503 
  C           0.5767674861      0.2502971839     -3.7379192026 
  H           0.9861293616     -0.4707707266     -3.0260443032 
  H           0.9652843990      1.2393950500     -3.4749829607 
  H           0.9345156736     -0.0014152826     -4.7456650754 
  H          -0.3822541233     -1.4329813517     -0.0015387626 
  H           0.4245604114     -1.5667956180     -0.4378870032 
  O           1.4728743459     -2.7899436550     -0.9285890306 
  H           2.0228849413     -2.3412737821     -1.5861881678 
  H           2.2411319314     -4.2409235206     -0.6626288028 
  H          -0.0021705200     -5.6913364361     -1.9255945728 
  O           2.6746073782     -5.1483564448     -0.6302342707 
  H           2.7040809080     -5.4017605630     -1.5620453422 
  O          -0.5472439257     -3.8705206844     -2.1307371229 
  H           0.2796973857     -3.4384418947     -1.7030836972 
  H           1.0276674203     -6.2198779891     -0.9534305020 
  O           0.3297178090     -6.5329524920     -1.5560942841 
  H          -1.1615929591     -3.9301053943     -1.3879616470 
82
TS 5b
  Ir           0.1645066428     -0.6295135361      0.0721929287 
  P            2.2595961326     -0.1606770179     -0.6996649229 
  P           -1.9708423014     -0.2310330425      0.8265889390 
  O            2.4044438429      1.5336520955     -0.6565282256 
  C            1.2303837278      2.1967119040     -0.3195773891 
  C            1.2241673191      3.5920701849     -0.3673929183 
  H            2.1248662758      4.1304640318     -0.6488120217 
  C            0.0396804228      4.2646379731     -0.0517011062 
  H            0.0119847905      5.3514967893     -0.0819210558 
  C          -1.1104909963      3.5508486916      0.2989031383 
  H          -2.0398032735      4.0581270544      0.5425133504 
  C          -1.0470371452      2.1562119225      0.3315449113 
  C           0.1139099721      1.4232467789      0.0361976474 
  O          -2.1905060650      1.4531569685      0.6762423199 
  C           3.7653758781     -0.5662786089      0.4014885631 
  C           3.4312423700      0.0697375732      1.7702778350 
  H           2.4534024368     -0.2691070665      2.1295400437 
  H           3.3992372440      1.1609108945      1.7082821085 
  H           4.2047421690     -0.2095971585      2.4998298462 
  C           5.1000069540      0.0097980466     -0.1004250533 
  H           5.8685640144     -0.1211826404      0.6740169882 
  H           5.0176474011      1.0788289273     -0.3153706855 
  H           5.4589479052     -0.5008321508     -0.9992879068 
  C           3.8799032121     -2.0893929584      0.5881418474 
  H           4.1496773258     -2.6094473786     -0.3342736584 
  H           2.9353226281     -2.5110676919      0.9381528913 
  H           4.6614628746     -2.3095032992      1.3291323914 
  C           2.6805441603     -0.4012284830     -2.5595786181 
  C           3.6700927900      0.6442784965     -3.1110566601 
  H           4.6784155559      0.5254480346     -2.7079482345 
  H           3.3357828213      1.6605123502     -2.8930572684 
  H           3.7377021857      0.5293481923     -4.2018534342 
  C           3.2101365417     -1.8184185138     -2.8426432378 
  H           3.2550957618     -1.9766189424     -3.9290166060 
  H           2.5686326491     -2.5931007041     -2.4169614656 
  H           4.2236440469     -1.9634227218     -2.4540445044 
  C           1.3310427677     -0.2161203038     -3.2903713426 
  H           1.4789317346     -0.3598451362     -4.3702837074 
  H           0.9252952280      0.7876727835     -3.1315818792 
  H           0.5836463785     -0.9286946793     -2.9301062238 
  C          -2.4537936827     -0.3572707872      2.6850184169 
  C          -1.1457479436     -0.0793779783      3.4602223246 
  H          -1.3582499857     -0.0899068231      4.5385505263 
  H          -0.7263740520      0.8984666926      3.2043173807 
  H          -0.3925984697     -0.8397748598      3.2474203476 
  C          -2.9684561121     -1.7601137818      3.0589050827 
  H          -2.2520225250     -2.5430303311      2.7996260125 
  H          -3.9364305798     -1.9804841643      2.5972138392 
  H          -3.1138376921     -1.8038362683      4.1474831986 
  C          -3.4914356319      0.7029024219      3.1098113554 
  H          -4.4715546428      0.5438565332      2.6550260102 
  H          -3.1605872143      1.7116397343      2.8559530352 
  H          -3.6223423421      0.6460087454      4.1992067889 
  C          -3.4125557376     -0.7879765330     -0.2896164488 
  C          -3.4286143167     -2.3264790441     -0.3712405463 
  H          -4.1713286358     -2.6410777392     -1.1175542541 
  H          -3.7024438184     -2.7931890779      0.5792406064 
  H          -2.4552106873     -2.7209036290     -0.6713786760 
  C          -4.7937916653     -0.2576818950      0.1310712335 
  H          -4.7820414349      0.8280596789      0.2634251178 
  H          -5.1519632829     -0.7180390741      1.0567605978 
  H          -5.5273392496     -0.4936149515     -0.6525315698 
  C          -3.0744151738     -0.2257654646     -1.6886574899 
  H          -2.0749677338     -0.5415761458     -2.0034436542 
  H          -3.1022926881      0.8675458037     -1.6966216296 
  H          -3.8102833964     -0.5965688321     -2.4154191221 
  H           0.2440246989     -2.3641102169      0.0414206107 
  C           0.4677023165     -4.0087107758     -0.7622712766 
  O          -0.6537342857     -4.3724482865     -0.8963008545 
  O           1.6512924361     -4.1121685885     -0.8173138557 
  O           0.0584260774     -5.9082782016      1.7373175986 
  H          -0.3685773317     -5.9102914321      0.8705955924 
  H          -0.1178759822     -4.9903918431      2.0796327599 
  O          -0.1023288648     -3.3568789018      2.5478275562 
  H           0.7542073951     -3.2682397306      3.0289610837 
  H          -0.0191345567     -2.7603329689      1.7705710482 
  O           2.7420837392     -5.3550975220      1.7063361678 
  H           2.7734969757     -4.9101422642      0.8470218680 
  H           1.8170761163     -5.7057780104      1.7264883201 
  O           2.4365065774     -3.3866197183      3.5677693752 
  H           2.8796831121     -2.6065936227      3.2122295888 
  H           2.6633569597     -4.1157378937      2.9344943952 
71
Mol 10
 Ir             0.0111233690            -0.2240419995             0.0480043960
 P              2.3047443298             0.1935848116             0.0863938459
 P             -2.2967059162             0.1650680717             0.0350286801
 O              2.4034050388             1.8615584725            -0.0215495378
 C              1.1842780529             2.5324424625            -0.1366154377
 C              1.2035801186             3.9197845128            -0.2590250475
 H              2.1513830840             4.4486322841            -0.2595027742
 C             -0.0127723333             4.5960815631            -0.3806005534
 H             -0.0196324361             5.6779311288            -0.4778140245
 C            -1.2203994040             3.8935720268            -0.3772156797
 H            -2.1743761291             4.4031782969            -0.4686359062
 C            -1.1870086620             2.5059109636            -0.2520795731
 C             0.0041634962             1.7794707451            -0.1296018727
 O            -2.3972218153             1.8145593782            -0.2506991011
 C             3.1936044049            -0.1441344813             1.7520148440
 C             2.6401277625             0.8842549097             2.7628274747
 H             1.5485717471             0.8691649166             2.7944543999
 H             2.9660693987             1.8973140837             2.5139433754
 H             3.0200405350             0.6371956777             3.7621566696
 C             4.7278719217            -0.0208043374             1.7436391123
 H             5.0929071483            -0.1306656232             2.7726781618
 H             5.0580702987             0.9560385178             1.3819958996
 H             5.2124110909            -0.7991729230             1.1477794365
 C             2.8025724238            -1.5647591354             2.2123514745
 H             3.1384086208            -2.3390987662             1.5113041618
 H             1.7188256105            -1.6359631279             2.3494744901
 H             3.2752028988            -1.7812873465             3.1781940299
 C             3.4230207543            -0.2572438105            -1.3980819992
 C             4.7623684429             0.5125411409            -1.4228561523
 H             5.4847935014             0.1479148817            -0.6935771415
 H             4.6053171769             1.5814338824            -1.2555653472
 H             5.2161824587             0.3946637089            -2.4146351941
 C             3.6676869930            -1.7775989328            -1.4093086559
 H             4.2148817875            -2.0582034859            -2.3173401995
 H             2.7238270960            -2.3362753455            -1.4173920030
 H             4.2603088582            -2.1155091243            -0.5531900491
 C             2.6508108455             0.1416136731            -2.6753012456
 H             3.2596073413            -0.1225617911            -3.5490425570
 H             2.4661054334             1.2195521448            -2.7069871098
 H             1.6861572795            -0.3618529030            -2.7462213241
 C            -3.1838907191             0.0076513979             1.7256646805
 C            -2.5703451695             1.0909728300             2.6411547303
 H            -2.9636755871             0.9550333634             3.6562698603
 H            -2.8389325139             2.0960016700             2.3050054588
 H            -1.4818223546             1.0161159189             2.6807929362
 C            -2.8682926043            -1.3853305795             2.3084112511
 H            -1.7892323339            -1.5418934171             2.3816888019
 H            -3.2969008814            -2.1969571591             1.7119463185
 H            -3.2946845921            -1.4577921541             3.3167048605
 C            -4.7078734089             0.2262631832             1.7026762152
 H            -5.2437870650            -0.5710119352             1.1809229624
 H            -4.9768810987             1.1858390029             1.2528494712
 H            -5.0742167572             0.2345361859             2.7371315143
 C            -3.4166137518            -0.4545531872            -1.3829516352
 C            -3.7506392017            -1.9425067165            -1.1579548211
 H            -4.2674156454            -2.3375431843            -2.0414321425
 H            -4.4097053226            -2.0985260764            -0.2988381046
 H            -2.8463767700            -2.5425939913            -1.0078956997
 C            -4.7058335053             0.3817974390            -1.5439412384
 H            -4.4786092412             1.4494754165            -1.5996312745
 H            -5.4268240888             0.2233152212            -0.7431507715
 H            -5.1944352192             0.0934022335            -2.4829843759
 C            -2.6199136031            -0.3121916202            -2.6982386288
 H            -1.7160282903            -0.9217290631            -2.6989330231
 H            -2.3184189961             0.7245415893            -2.8756917762
 H            -3.2626026701            -0.6258873458            -3.5303794871
 H             0.0111385174            -0.4403133370            -1.6038879625
 H             0.0034109203            -0.1362365599             1.7162354765
 O            -0.0450606565            -2.5543589868             0.1711474704
 H             0.6136454393            -2.8094350357             0.8309088694
 H             0.3245371825            -2.7828309583            -0.6918513071
70
Mol 16 
Ir           3.43145958      0.7890841663      0.0858651463 
C            1.44159554      0.9100514907     -0.1207664691 
C            0.76629382      2.1353921615     -0.2920717788 
C           -0.61310989      2.2452735672     -0.4631819012 
C           -1.38544061      1.0781950065     -0.4678031578 
C           -0.77685900     -0.1708117232     -0.3002124698 
C            0.60614368     -0.2251900177     -0.1329501049 
H           -1.06639516      3.2246836203     -0.5908687275 
H           -2.46290787      1.1422048782     -0.6013237083 
H          -1.358661880     -1.0886763850     -0.2998528810 
P           3.186614141      3.0470680261     -0.0595699358 
P           2.883429292     -1.4131021757      0.2441645739 
C           2.994326988     -2.2778230484      1.9446189245 
C           3.427116473     -2.5719730237     -1.1727541539 
C           3.433096305      4.1113567233      1.5084221483 
C           3.864000694      3.9220514009     -1.6167078461 
C           3.181222980      3.2021814234     -2.8015533153 
H           3.339474119      2.1209841181     -2.7411175170 
H           2.102986586      3.3855305926     -2.8134747295 
H           3.606742984      3.5724273477     -3.7447484393 
C           3.569267698      5.4274279270     -1.7175222473 
H           2.501972649      5.6359692907     -1.5937793182 
H           4.124981995      6.0094297447     -0.9758895310 
H           3.869439781      5.7955490665     -2.7091046833 
C           5.382254478      3.6575357358     -1.6925782756 
H           5.757470751      3.9615457002     -2.6799580291 
H           5.938717228      4.2273393035     -0.9421216504 
H           5.608311485      2.5972646360     -1.5419312949 
C           2.594215768      5.4039371724      1.5169963007 
H           2.946444207      6.1442183392      0.7945941117 
H           1.543956953      5.1914745399      1.3023325184 
H           2.654390267      5.8639559865      2.5130327529 
C           2.962119441      3.2102987728      2.6735703557 
H           1.912489294      2.9216845062      2.5605238353 
H           3.564212279      2.2992978456      2.7273656119 
H           3.064359964      3.7644403031      3.6179311115 
C           4.924650159      4.4296010710      1.7221170406 
H           5.050046366      4.9270500170      2.6938529404 
H           5.526854484      3.5162254170      1.7424397004 
H           5.322340588      5.1060257576      0.9580950357 
C           2.844394953     -1.9297495126     -2.4518581382 
H           1.751156390     -1.9635957185     -2.4541080679 
H           3.150225166     -0.8821497860     -2.5333397174 
H           3.210320968     -2.4775472370     -3.3315064385 
C           2.927886467     -4.0229917822     -1.0779906448 
H           1.843217847     -4.0657584166     -0.9381768916 
H           3.166440611     -4.5555919990     -2.0097891374 
H           3.405200678     -4.5732464815     -0.2612807877 
C           4.967037437     -2.5305972193     -1.2622182317 
H           5.291769613     -3.0098436287     -2.1965579161 
H           5.338534288     -1.5011545685     -1.2476207728 
H           5.442993213     -3.0690018858     -0.4368658326 
C           2.001369345     -3.4438624806      2.1142572725 
H           0.986465214     -3.1362245541      1.8504107427 
H           2.261658097     -4.3152885436      1.5087070519 
H           2.000027859     -3.7642468174      3.1653161275 
C           2.638159360     -1.1757265666      2.9692269171 
H           1.630841610     -0.7817902631      2.8024482870 
H           2.674700266     -1.6031118547      3.9817735576 
H           3.344813127     -0.3438357561      2.9070399898 
C           4.434902241     -2.7450702156      2.2241832945 
H           4.500083812     -3.1112350435      3.2581668785 
H           4.742988954     -3.5668317600      1.5690711569 
H           5.147124939     -1.9204350640      2.1235970231 
O           1.525661311      3.3063880606     -0.2854537553 
O           1.201371640     -1.4760765604      0.0372351603 
O           5.615170704      0.6370583014      0.0863345964 
C           6.317006695      0.6861675088      1.1599806004 
O           5.953089658      0.8208168090      2.3345772231 
H           7.411908933      0.5883056366      0.9460020499
72
Mol 17 
Ir          -0.02702110     -0.3794968861     -0.1157713242 
P            2.24390684      0.0529395611     -0.0430597227 
P           -2.29795831      0.0496034727     -0.0058674981 
O            2.37348653      1.7293859919      0.0289648845 
C            1.15745850      2.4031478523      0.0873235530 
C            1.18675750      3.7932242028      0.1904208033 
H            2.13745012      4.3159938394      0.2204652322 
C           -0.02727783      4.4814188614      0.2544277311 
H           -0.02734427      5.5651180645      0.3342289838 
C          -1.241209836      3.7909892487      0.2188587005 
H          -2.191984941      4.3118938268      0.2710626746 
C          -1.211690776      2.4010202751      0.1150390673 
C          -0.027216442      1.6481594994      0.0419809216 
O          -2.427456379      1.7253120821      0.0841419119 
C           3.143419109     -0.4192968594      1.5673517843 
C           2.390942692      0.3332638929      2.6891633534 
H           1.319790349      0.1124137345      2.6651896197 
H           2.517161934      1.4156402904      2.6024008997 
H           2.791597517      0.0184417273      3.6610472654 
C           4.628315886     -0.0207291311      1.6175295300 
H           5.007030382     -0.1723682838      2.6365749781 
H           4.772572109      1.0330849574      1.3632966387 
H           5.245925558     -0.6291447025      0.9506263760 
C           2.986261283     -1.9343479093      1.8024789252 
H           3.507847087     -2.5326619139      1.0489894494 
H           1.930917259     -2.2218339041      1.8020019850 
H           3.411643864     -2.1947838425      2.7798655205 
C           3.304878092     -0.2400788429     -1.5960440802 
C           4.584073202      0.6183013889     -1.6530486644 
H           5.341511560      0.3008091773     -0.9344825865 
H           4.359882063      1.6725506972     -1.4740760908 
H           5.026093957      0.5313296496     -2.6539637260 
C           3.650956670     -1.7348080972     -1.7234053164 
H           4.112868277     -1.9206008951     -2.7012767275 
H           2.757095281     -2.3639150163     -1.6538931448 
H           4.364240574     -2.0605607055     -0.9596398268 
C           2.395118015      0.1739627318     -2.7762834057 
H           2.928644625      0.0026577127     -3.7203360326 
H           2.134024446      1.2353029147     -2.7238221401 
H           1.462290820     -0.3968096677     -2.7848350740 
C          -3.177807372     -0.4375844365      1.6109767853 
C          -2.408869401      0.3011847417      2.7306087729 
H          -2.798525721     -0.0218342444      3.7042507873 
H          -2.532592219      1.3847370107      2.6558052436 
H          -1.338841246      0.0769899830      2.6911863708 
C          -3.022561094     -1.9554884233      1.8282784478 
H          -1.968265084     -2.2463308691      1.8119178270 
H          -3.555360097     -2.5442762076      1.0751591854 
H          -3.436759996     -2.2247066017      2.8080902325 
C          -4.660844484     -0.0353311812      1.6851659023 
H          -5.289374963     -0.6350106119      1.0205817705 
H          -4.805450258      1.0214563727      1.4437890359 
H          -5.026187317     -0.1963300898      2.7076758767 
C          -3.379746328     -0.2284855537     -1.5471182493 
C          -3.731005527     -1.7211972418     -1.6834529927 
H          -4.205607279     -1.8974108817     -2.6570370331 
H          -4.435582031     -2.0518295610     -0.9137339614 
H          -2.838016345     -2.3532036708     -1.6305480444 
C          -4.658091644      0.6327284651     -1.5796641953 
H          -4.429530657      1.6849824372     -1.3949695331 
H          -5.406571363      0.3108024984     -0.8537632390 
H          -5.113614451      0.5548070052     -2.5752614980 
C          -2.485831697      0.1949120108     -2.7359924778 
H          -1.554463789     -0.3775788676     -2.7634486304 
H          -2.221734090      1.2551788368     -2.6772677119 
H          -3.033206538      0.0337610916     -3.6738867787 
N          -0.025333491     -2.4101681289     -0.3150627305 
C          -0.024510783     -3.5700465347     -0.4369112293 
C          -0.023118210     -5.0202443069     -0.5845839385 
H          -0.115489229     -5.3022779329     -1.6390522682 
H           0.908268816     -5.4433671289     -0.1941017322 
H          -0.860347143     -5.4617141209     -0.0339390211
69
Mol 18
Ir          -0.01338245      0.2606675494     -0.2413669964 
P            1.42584832      0.5760290855      1.5368848180 
P           -1.48823228      0.7406200242     -1.9338498664 
O            1.66129763      2.2417141675      1.5890928764 
C            0.91070386      2.9621722341      0.6630768154 
C            1.00748057      4.3522775422      0.6816589139 
H            1.65727064      4.8384899466      1.4025326602 
C            0.25565583      5.0891378508     -0.2370115205 
H            0.31963502      6.1735945315     -0.2378320923 
C          -0.579765850      4.4441059679     -1.1527146395 
H          -1.173197253      5.0013675495     -1.8706696332 
C          -0.642388329      3.0525833096     -1.1310252525 
C           0.093637025      2.2531833178     -0.2377058152 
O          -1.481379327      2.4188680507     -2.0467760668 
C           0.697270675      0.2650793328      3.2678444800 
C          -0.533679419      1.1949634391      3.3656714315 
H          -1.219432489      1.0331114859      2.5286187013 
H          -0.243417135      2.2489054814      3.3686770012 
H          -1.067518738      0.9835854331      4.3007854100 
C           1.644754011      0.5769736876      4.4387361169 
H           1.082312910      0.5265699148      5.3800128672 
H           2.068687033      1.5819856955      4.3591869699 
H           2.464220106     -0.1434485864      4.5148955532 
C           0.215184525     -1.1975745410      3.3457234183 
H           1.037542920     -1.9169712777      3.2931728503 
H          -0.485739952     -1.4217624399      2.5363654258 
H          -0.301905071     -1.3577498096      4.3002158963 
C           3.244390175      0.0313896997      1.4042647145 
C           4.204156625      0.8280462460      2.3102938549 
H           4.079718990      0.5950399435      3.3689178255 
H           4.070480496      1.9041796906      2.1766376182 
H           5.238385008      0.5787535866      2.0400760560 
C           3.363716120     -1.4781138826      1.6864947207 
H           4.374107314     -1.8192229157      1.4282248028 
H           2.653265247     -2.0630561531      1.0921291879 
H           3.200967135     -1.7149647164      2.7424475993 
C           3.636281894      0.3064481975     -0.0660196713 
H           4.675930579     -0.0064901749     -0.2273748545 
H           3.561739915      1.3712434997     -0.3064843082 
H           2.990385039     -0.2341712306     -0.7638663412 
C          -3.335133313      0.4260544721     -1.5770997568 
C          -3.669636019      1.2981201308     -0.3463049836 
H          -4.687931778      1.0682793004     -0.0080918255 
H          -3.620579437      2.3629761722     -0.5867784595 
H          -2.975966125      1.1027993297      0.4770153196 
C          -3.513958510     -1.0554800851     -1.1867589289 
H          -2.920873911     -1.2904936165     -0.2952319813 
H          -3.240121506     -1.7444427984     -1.9933516424 
H          -4.565516693     -1.2482722693     -0.9396375952 
C          -4.300519203      0.7901230444     -2.7176573878 
H          -4.216545663      0.1098792144     -3.5702343822 
H          -4.139495066      1.8125280016     -3.0700168667 
H          -5.333282765      0.7236453721     -2.3518083061 
C          -1.027198676      0.3411324275     -3.7398870880 
C          -1.271178500     -1.1507704192     -4.0299565521 
H          -0.853035341     -1.4109258686     -5.0099955681 
H          -2.335894692     -1.4028109623     -4.0514336614 
H          -0.782339794     -1.7958194582     -3.2890187071 
C          -1.746449844      1.2148703025     -4.7869046622 
H          -1.665263540      2.2746792869     -4.5342714643 
H          -2.803206477      0.9664957219     -4.8959221393 
H          -1.272742466      1.0632252883     -5.7653468243 
C           0.487789642      0.6365412104     -3.8332200398 
H           1.058774388      0.0628398480     -3.0972518130 
H           0.696946233      1.6951672523     -3.6537110565 
H           0.844812597      0.3853028644     -4.8403356890 
O          -0.031001469     -2.0703048174     -0.2500162567 
H          -0.957008948     -2.3099785299     -0.3943146665 
H           0.423452899     -2.2416291408     -1.0876294158
78
TS 12
Ir        -0.23950        0.07530       -0.25490
P          1.19010        0.17900        1.57780
P         -1.55230        0.74190       -2.06230
O          1.60230        1.81140        1.65420
C          0.99550        2.62630        0.70890
C          1.28290        3.99000        0.73320
H          1.96780        4.38640        1.47570
C          0.67030        4.81630       -0.21170
H          0.88450        5.88130       -0.20860
C         -0.21060        4.29570       -1.16250
H         -0.69040        4.93080       -1.89990
C         -0.46980        2.92630       -1.15000
C          0.12120        2.04600       -0.22660
O         -1.34840        2.41530       -2.09360
C          0.43740       -0.04940        3.30730
C         -0.72650        0.96530        3.39040
H         -1.44100        0.82570        2.57440
H         -0.36440        1.99610        3.35230
H         -1.25330        0.82420        4.34210
C          1.42250        0.23690        4.45510
H          0.87360        0.24170        5.40520
H          1.89980        1.21420        4.34180
H          2.20180       -0.52600        4.53600
C         -0.13640       -1.47460        3.44140
H          0.64600       -2.23900        3.44010
H         -0.84390       -1.70490        2.64010
H         -0.67080       -1.55620        4.39580
C          2.93090       -0.57220        1.42170
C          3.99200        0.20270        2.22910
H          3.84600        0.12570        3.30810
H          4.00280        1.26090        1.96040
H          4.97940       -0.21700        2.00060
C          2.92690       -2.05450        1.84130
H          3.89270       -2.49980        1.56950
H          2.14360       -2.63550        1.34410
H          2.81460       -2.17540        2.92350
C          3.28910       -0.47070       -0.08010
H          4.32200       -0.81550       -0.21880
H          3.23870        0.56330       -0.43650
H          2.63830       -1.08260       -0.71210
C         -3.44090        0.64520       -1.86580
C         -3.77530        1.48150       -0.61010
H         -4.84290        1.37260       -0.38320
H         -3.56690        2.54240       -0.76930
H         -3.20080        1.14770        0.25880
C         -3.85680       -0.81840       -1.61220
H         -3.41580       -1.20670       -0.68930
H         -3.59030       -1.48510       -2.43800
H         -4.94600       -0.86810       -1.49310
C         -4.22870        1.21010       -3.06150
H         -4.16320        0.56620       -3.94250
H         -3.88900        2.21270       -3.33410
H         -5.28910        1.28000       -2.78820
C         -0.94230        0.32600       -3.81300
C         -1.30070       -1.12690       -4.18190
H         -0.86800       -1.35540       -5.16370
H         -2.38150       -1.28340       -4.26410
H         -0.86940       -1.84560       -3.47790
C         -1.46430        1.30390       -4.88530
H         -1.29410        2.34410       -4.59710
H         -2.52560        1.17320       -5.10260
H         -0.91660        1.11870       -5.81740
C          0.59880        0.45840       -3.73940
H          1.03770       -0.28700       -3.07170
H          0.90480        1.46040       -3.42200
H          1.00950        0.28840       -4.74280
H         -1.35220       -0.93690        0.48560
O         -0.96840       -2.09930        0.04880
H         -1.58770       -2.30110       -0.66610
H          0.62260       -2.24140       -1.41550
H          1.61700       -4.75510       -0.25800
O          1.14930       -2.50230       -2.18560
H          1.58060       -3.33990       -1.91020
O          0.31970       -4.35840        0.89970
H         -0.17450       -3.54430        0.65080
H          3.08600       -4.44000       -0.60100
O          2.26500       -4.75800       -0.99510
H          0.31170       -4.39550        1.86210
74
Mol 1b Cobalt
  Co          -0.0022833064     -0.2304306437     -0.1022079661 
  P            2.1864008121      0.0978464700     -0.0188167454 
  P           -2.1912651349      0.1004468344     -0.0266176551 
  O            2.3902692362      1.7550838174     -0.1298394123 
  C            1.1796237833      2.4487054103     -0.1252794866 
  C            1.2134673482      3.8420981595     -0.1420314568 
  H            2.1670281598      4.3605351821     -0.1445014892 
  C            0.0000285018      4.5351779101     -0.1585784399 
  H            0.0006719578      5.6215632295     -0.1704202668 
  C          -1.2142343402      3.8432449608     -0.1621657644 
  H          -2.1672477596      4.3624340779     -0.1796239123 
  C          -1.1817843118      2.4496478201     -0.1449341290 
  C          -0.0014939070      1.7045859824     -0.1143857850 
  O          -2.3924258589      1.7563567745     -0.1674204048 
  C           2.9828652541     -0.2690130285      1.6681465416 
  C           2.3723162627      0.7630931916      2.6425188984 
  H           1.2808784638      0.7541151615      2.5890118191 
  H           2.7221814541      1.7741284717      2.4178931491 
  H           2.6763637840      0.5103826251      3.6656743014 
  C           4.5137583916     -0.1374344840      1.7242974465 
  H           4.8415186801     -0.2512537756      2.7654238969 
  H           4.8467243594      0.8451768456      1.3785323541 
  H           5.0238431307     -0.9077355082      1.1393509513 
  C           2.5530711316     -1.6867924281      2.0950540413 
  H           2.9647005642     -2.4605595776      1.4375293840 
  H           1.4629580315     -1.7685189779      2.0936132015 
  H           2.9186195435     -1.8867473464      3.1099674196 
  C           3.3043195235     -0.4408937841     -1.4537248061 
  C           4.6348046149      0.3390885067     -1.5131672059 
  H           5.3290853469      0.0636394402     -0.7198224899 
  H           4.4589007895      1.4165803638     -1.4617433400 
  H           5.1292386610      0.1221922380     -2.4683917727 
  C           3.5579767119     -1.9571527135     -1.3670995975 
  H           4.0867494813     -2.2909951246     -2.2686642286 
  H           2.6173449245     -2.5149118797     -1.3068696149 
  H           4.1763680059     -2.2267948337     -0.5055890382 
  C           2.5195681071     -0.1297374797     -2.7469794079 
  H           3.1413574680     -0.3915364503     -3.6124360162 
  H           2.2699802234      0.9337529696     -2.8129343176 
  H           1.5823559868     -0.6869224902     -2.7923054571 
  C          -2.9889733289     -0.2347350636      1.6663746349 
  C          -2.3664394923      0.8049483447      2.6250974576 
  H          -2.6722376544      0.5704152464      3.6520413267 
  H          -2.7060136101      1.8162892242      2.3863585256 
  H          -1.2752565332      0.7838595221      2.5708970992 
  C          -2.5730695692     -1.6507041744      2.1123307238 
  H          -1.4840028880     -1.7470395244      2.0998689808 
  H          -3.0022570183     -2.4298086017      1.4728627097 
  H          -2.9292527179     -1.8288300439      3.1345926862 
  C          -4.5182311988     -0.0846375662      1.7224393378 
  H          -5.0385552115     -0.8581653570      1.1509533492 
  H          -4.8399010331      0.8962395807      1.3610373103 
  H          -4.8457923370     -0.1773881805      2.7657265475 
  C          -3.3118572980     -0.4617732125     -1.4497609395 
  C          -3.5807882277     -1.9728280060     -1.3261349955 
  H          -4.1051004463     -2.3245961707     -2.2234398474 
  H          -4.2091033311     -2.2140419091     -0.4635639199 
  H          -2.6462756634     -2.5382872974     -1.2431493059 
  C          -4.6344435542      0.3299471565     -1.5291982781 
  H          -4.4472320151      1.4066176330     -1.5117265175 
  H          -5.3285691777      0.0870727920     -0.7251069370 
  H          -5.1346140957      0.0884207498     -2.4754901073 
  C          -2.5231493359     -0.1910328753     -2.7494874394 
  H          -1.5945849099     -0.7633840006     -2.7828006499 
  H          -2.2573526298      0.8667727252     -2.8389730632 
  H          -3.1491749778     -0.4628279887     -3.6088103823 
  N           0.0090472456     -2.1697178545     -0.1818835441 
  C           0.0310081807     -3.3289307766     -0.1738348727 
  C           0.0619320303     -4.7860962655     -0.1622602167 
  H           0.1593598402     -5.1731991157     -1.1813432820 
  H           0.9109956151     -5.1377975743      0.4321435632 
  H          -0.8607691816     -5.1773846214      0.2774168302 
  H          -0.0049757032     -0.1092212014     -1.6032588376 
  H          -0.0015644735     -0.2733838490      1.4206026466
77
TS 1 Cobalt
  Co           0.0028264295     -0.2285812890      0.1751535024 
  P            2.2641736011      0.1163837947      0.0067669808 
  P           -2.2568488033      0.1187262154      0.0133707211 
  O            2.3986591608      1.7812899845     -0.0257612252 
  C            1.1836597080      2.4572869074      0.0327087323 
  C            1.2172311277      3.8505791210     -0.0302553759 
  H            2.1707317362      4.3676052074     -0.0698658064 
  C            0.0064353285      4.5438609659     -0.0578383480 
  H            0.0069636033      5.6292384724     -0.1034832329 
  C          -1.2047214551      3.8507164778     -0.0515778580 
  H          -2.1572748587      4.3678922002     -0.1073170802 
  C          -1.1724343262      2.4576369914      0.0120784139 
  C           0.0047538179      1.7094796530      0.1071280222 
  O          -2.3864276465      1.7820813911     -0.0658802170 
  C           3.4033574682     -0.2554610334      1.4936312082 
  C           2.9132757221      0.6770735450      2.6259146609 
  H           1.8350306900      0.6311552753      2.7776659799 
  H           3.1832636973      1.7151504406      2.4159929695 
  H           3.4001644705      0.3809338982      3.5631575507 
  C           4.8968173217      0.0441696957      1.2640290028 
  H           5.4203778989     -0.0564489755      2.2233648840 
  H           5.0579508124      1.0652441092      0.9083846826 
  H           5.3687665924     -0.6532384269      0.5666948142 
  C           3.2344848538     -1.7317986081      1.9026528398 
  H           3.6219347332     -2.4153563399      1.1401568008 
  H           2.1927074176     -1.9887238818      2.0975431355 
  H           3.8031888153     -1.9157389735      2.8224928463 
  C           3.1356793557     -0.3124853099     -1.6472919535 
  C           4.3644761611      0.5849691043     -1.9164882435 
  H           5.2017552660      0.3812825901     -1.2502910001 
  H           4.1058115460      1.6431643548     -1.8301216757 
  H           4.7113764865      0.4049561027     -2.9416903428 
  C           3.5326201557     -1.8014068411     -1.6640675136 
  H           3.8965069331     -2.0686712108     -2.6640812338 
  H           2.6783754296     -2.4506104559     -1.4418527550 
  H           4.3328956560     -2.0292819683     -0.9544615221 
  C           2.1301199571     -0.0562898408     -2.7913871225 
  H           2.6433980773     -0.2088877383     -3.7492500754 
  H           1.7461639967      0.9679650052     -2.7738657295 
  H           1.2761730689     -0.7341379749     -2.7451365313 
  C          -3.3837479331     -0.2076145011      1.5197369382 
  C          -2.8672078881      0.7413775679      2.6264270662 
  H          -3.3510978116      0.4751550962      3.5741468526 
  H          -3.1209500645      1.7791838132      2.3959144572 
  H          -1.7887227151      0.6787112390      2.7704448367 
  C          -3.2328973769     -1.6770601453      1.9590252723 
  H          -2.1921460611     -1.9494118462      2.1377672485 
  H          -3.6487783114     -2.3704957398      1.2210505280 
  H          -3.7848328010     -1.8296675709      2.8946514963 
  C          -4.8743779921      0.1109118466      1.2976406153 
  H          -5.3641291432     -0.5942534353      0.6206539919 
  H          -5.0219084321      1.1261313947      0.9200050643 
  H          -5.3905313407      0.0408101286      2.2636887248 
  C          -3.1440183480     -0.3530735739     -1.6198787151 
  C          -3.5624914500     -1.8358904308     -1.5862114224 
  H          -3.9320238083     -2.1305397488     -2.5763937522 
  H          -4.3645175407     -2.0283733800     -0.8683669197 
  H          -2.7175591818     -2.4900152999     -1.3440651628 
  C          -4.3622877943      0.5517713511     -1.9107869089 
  H          -4.0870182123      1.6083497293     -1.8694098585 
  H          -5.1942912451      0.3876531919     -1.2271988895 
  H          -4.7239603901      0.3362426085     -2.9239808342 
  C          -2.1419742835     -0.1498588920     -2.7774437278 
  H          -1.2976848410     -0.8383954082     -2.7126870612 
  H          -1.7431172951      0.8685848516     -2.7962244328 
  H          -2.6629565026     -0.3272115033     -3.7268822472 
  N          -0.0050829536     -2.1927499548      0.1293329931 
  C          -0.0111395467     -3.3294301161      0.3492329560 
  C          -0.0186021913     -4.7296467667      0.7479970324 
  H           0.8817964672     -5.2369967687      0.3901245406 
  H          -0.0443484697     -4.7657510093      1.8419075878 
  H          -0.8979729375     -5.2413458773      0.3465235671 
  H          -0.0026470889     -0.0886683474     -1.2722194919 
  H           0.0071123520     -0.4004080660      1.8115122104 
  C           0.0078296903     -1.1849428363      3.3676090815 
  O           0.0069334679     -2.3576831848      3.1274222573 
  O           0.0086100089     -0.2596088211      4.1154733324
79
Mol 4 Cobalt
  Co           0.0020249591     -0.2531852258      0.0065523384 
  P            2.2902713676      0.2011674164     -0.1055458450 
  P           -2.2852072209      0.1691696682     -0.2410120655 
  O            2.3892594841      1.6510782884      0.7094838962 
  C            1.1636506184      2.3037347279      0.8462058409 
  C            1.1830001948      3.6385837422      1.2471626396 
  H            2.1261405272      4.1207627810      1.4811203701 
  C           -0.0276790075      4.3305514724      1.3062840156 
  H           -0.0360052780      5.3722577397      1.6120312135 
  C          -1.2236126444      3.7074305169      0.9491768751 
  H          -2.1676627924      4.2418033328      0.9581123595 
  C          -1.1843962977      2.3695889219      0.5571079523 
  C          -0.0104518367      1.6100937159      0.5315703983 
  O          -2.3795939546      1.7850589609      0.1473316045 
  C           3.5206924556     -0.8720443679      0.8994086520 
  C           3.3905642237     -0.4388853859      2.3770238879 
  H           2.3566065357     -0.4258233590      2.7212847119 
  H           3.8042857930      0.5591982244      2.5333685900 
  H           3.9533416486     -1.1458144728      2.9981908705 
  C           5.0065272869     -0.7436866382      0.5132805117 
  H           5.5911831251     -1.3703623200      1.1976583913 
  H           5.3729400233      0.2795618937      0.6168655951 
  H           5.2156645727     -1.0949152710     -0.4998253583 
  C           3.0890174744     -2.3449641227      0.7338558279 
  H           3.1727686104     -2.6790985130     -0.3062202611 
  H           2.0610325971     -2.5088373117      1.0638686361 
  H           3.7483298729     -2.9825554910      1.3342961051 
  C           2.9831634650      0.6868133096     -1.8186216355 
  C           4.3237681055      1.4513399931     -1.7198981711 
  H           5.1716961111      0.8086870145     -1.4920247891 
  H           4.2752791635      2.2496853395     -0.9740931283 
  H           4.5256105479      1.9200722449     -2.6896924669 
  C           3.1232315444     -0.5794652714     -2.6857549004 
  H           3.4569595087     -0.2951678363     -3.6905055742 
  H           2.1654644682     -1.1004913878     -2.7928918302 
  H           3.8593154810     -1.2847773248     -2.2876785924 
  C           1.9740060548      1.6501061392     -2.4843317694 
  H           2.3799162671      1.9521369824     -3.4565073218 
  H           1.8213525973      2.5571550671     -1.8932312743 
  H           1.0023504800      1.1866531811     -2.6581858464 
  C          -3.5149264265     -0.5811534753      1.0146556296 
  C          -3.2026267279      0.0910971441      2.3721862560 
  H          -3.7559031984     -0.4338302745      3.1600304372 
  H          -3.5222405992      1.1354506004      2.3734429269 
  H          -2.1420409883      0.0693433722      2.6227636415 
  C          -3.2558947233     -2.1005433890      1.0881030091 
  H          -2.2130563970     -2.3262050256      1.3240839625 
  H          -3.5101321272     -2.6053440480      0.1508339302 
  H          -3.8857485507     -2.5371121859      1.8721478241 
  C          -5.0044247045     -0.3232096939      0.7149540943 
  H          -5.3557580914     -0.8327434885     -0.1848254841 
  H          -5.2226351433      0.7437846888      0.6256237558 
  H          -5.5965302406     -0.7080021359      1.5543764502 
  C          -3.0116721317      0.1926525892     -2.0063267015 
  C          -3.4045443119     -1.2340780621     -2.4386542738 
  H          -3.7091029502     -1.2172313227     -3.4915739757 
  H          -4.2444256870     -1.6342709903     -1.8653763800 
  H          -2.5640244696     -1.9314620855     -2.3531586317 
  C          -4.2165666116      1.1551773919     -2.1197906657 
  H          -3.9633355835      2.1542406070     -1.7574339042 
  H          -5.0988716730      0.8071401676     -1.5851273421 
  H          -4.4897428565      1.2415831079     -3.1779137809 
  C          -1.9172994877      0.7164738364     -2.9613201324 
  H          -1.0754511214      0.0245119057     -3.0393647120 
  H          -1.5373011178      1.6945038953     -2.6514681747 
  H          -2.3518594644      0.8318657500     -3.9609109153 
  N           0.0243322877     -2.1072774308     -0.7760897547 
  C           0.0668202262     -3.1418047274     -1.2959594998 
  C           0.1169158508     -4.4422971131     -1.9538526395 
  H           0.9758498086     -5.0136950328     -1.5899250481 
  H          -0.7979365356     -5.0043604865     -1.7444373098 
  H           0.2116252383     -4.3089675860     -3.0355799708 
  H           0.0157429127      0.2884161397     -1.2959380036 
  N          -0.0034706554     -1.0193743999      1.9681922309 
  C          -0.0149772285     -1.3689571856      3.0728249329 
  C          -0.0316359609     -1.7744642651      4.4729213921 
  H           0.9241748496     -1.5235508789      4.9427411082 
  H          -0.8339451510     -1.2481506698      4.9989119946 
  H          -0.1980163814     -2.8523412955      4.5540296022
68
Mol 1 Cobalt
  Co          -0.0007977668     -0.1019679608      0.0074387080 
  P            2.1835245180      0.2161282661      0.0180320682 
  P           -2.1860605574      0.2151617435      0.0228977115 
  O            2.3943000231      1.8833006859     -0.1375514240 
  C            1.1827222299      2.5641541861     -0.1896096666 
  C            1.2144810558      3.9550833629     -0.2986081008 
  H            2.1626726665      4.4812272996     -0.3407722867 
  C           -0.0029029663      4.6388255089     -0.3515885506 
  H           -0.0033542835      5.7222666631     -0.4367876235 
  C          -1.2198354675      3.9543583708     -0.2963429329 
  H          -2.1685469603      4.4798526297     -0.3366610765 
  C          -1.1868598528      2.5634722909     -0.1874701383 
  C          -0.0017818881      1.8153942378     -0.1295710582 
  O          -2.3980955311      1.8819864876     -0.1333567374 
  C           3.0905881817     -0.0803736395      1.6632185225 
  C           2.3668005977      0.8223754590      2.6882526063 
  H           1.2918070878      0.6201208264      2.7115724595 
  H           2.5069943955      1.8820211727      2.4604777058 
  H           2.7748304208      0.6291556711      3.6881555761 
  C           4.5846150733      0.2857164578      1.6479476013 
  H           4.9749173062      0.2547498394      2.6733178979 
  H           4.7484003667      1.2945362364      1.2591310298 
  H           5.1768503124     -0.4180390775      1.0563096025 
  C           2.9061720101     -1.5513167550      2.0879266777 
  H           3.3952271836     -2.2526157850      1.4059863051 
  H           1.8462876003     -1.8165294988      2.1487705066 
  H           3.3475168273     -1.6988371775      3.0814972474 
  C           3.1949565546     -0.3498593121     -1.4905964541 
  C           4.4949153572      0.4479397087     -1.7099729045 
  H           5.2556406510      0.2320994401     -0.9578200451 
  H           4.3033692762      1.5234588038     -1.7060657884 
  H           4.9160268166      0.1810640416     -2.6876840219 
  C           3.4965810738     -1.8574850792     -1.4000940832 
  H           3.9055851460     -2.2043036986     -2.3572536774 
  H           2.5945143804     -2.4452298132     -1.1965394035 
  H           4.2378294331     -2.0854005967     -0.6281684870 
  C           2.2603032397     -0.0946152149     -2.6968424191 
  H           2.7661599979     -0.4050731393     -3.6200473918 
  H           2.0073849432      0.9655543040     -2.7907363737 
  H           1.3257601325     -0.6564782454     -2.6076413147 
  C          -3.0897076419     -0.0797817608      1.6706560256 
  C          -2.3601408335      0.8199925705      2.6942921891 
  H          -2.7666544193      0.6280810964      3.6950713846 
  H          -2.4969362979      1.8802274010      2.4670676160 
  H          -1.2858250513      0.6137835183      2.7152192733 
  C          -2.9098837530     -1.5513884224      2.0948813298 
  H          -1.8508945267     -1.8205682923      2.1539414292 
  H          -3.4027494276     -2.2508378071      1.4138517959 
  H          -3.3499391945     -1.6973223139      3.0892689154 
  C          -4.5824885628      0.2918558756      1.6590933776 
  H          -5.1786691382     -0.4093555077      1.0683557602 
  H          -4.7434433105      1.3015510610      1.2713186509 
  H          -4.9705537958      0.2616849092      2.6853316237 
  C          -3.2009159012     -0.3516287768     -1.4832382083 
  C          -3.5014567602     -1.8593977559     -1.3922268029 
  H          -3.9115859087     -2.2064287932     -2.3488272049 
  H          -4.2415829140     -2.0876497605     -0.6193525731 
  H          -2.5987969103     -2.4466483914     -1.1898792266 
  C          -4.5017941550      0.4455447019     -1.6995554629 
  H          -4.3106222246      1.5211663797     -1.6970394572 
  H          -5.2602593651      0.2300141292     -0.9450244127 
  H          -4.9256142603      0.1777839062     -2.6758474333 
  C          -2.2694354482     -0.0958173473     -2.6916865103 
  H          -1.3346093973     -0.6576167641     -2.6051312424 
  H          -2.0169533121      0.9644570859     -2.7858893918 
  H          -2.7776745889     -0.4060308728     -3.6136591081 
  H           0.0081280876     -1.6380824177     -0.3317931468 
  H          -0.0122756996     -1.5855748328      0.5288730504
70
TS 1 Cobalt
  H             3.0105410200      0.5126080768     -1.3589804819 
  Co           3.4749451234      0.5467551728      0.0518994502 
  C            1.5980266953      0.3255830226      0.3422808446 
  C            0.7334464951      1.4123461302      0.4842968118 
  C           -0.6468931852      1.2773816605      0.6340008769 
  C           -1.1964674614     -0.0057642017      0.6154641576 
  C           -0.3816635163     -1.1257977693      0.4361300768 
  C            0.9913790857     -0.9322364017      0.2934494455 
  H           -1.2669281725      2.1607898923      0.7487717545 
  H           -2.2688062801     -0.1335711229      0.7316289177 
  H          -0.7924335111     -2.1297343994      0.4010534950 
  O           1.7939261230     -2.0494836981      0.0718220788 
  P           2.9085243031      2.7497640059      0.1229197996 
  P           3.4327362039     -1.7140895623      0.1001201496 
  C           3.9168834765     -2.5843578924      1.7320331215 
  C           4.0113777301     -2.7063192261     -1.4238079314 
  C           3.4172331221      3.8939498378      1.5644746262 
  C           2.9896854406      3.6460873160     -1.5625402280 
  H           4.0585878490      0.5703381481      1.5202021071 
  C           1.9129155279      2.9936813516     -2.4577871214 
  H           2.0244031010      1.9075736936     -2.4987456652 
  H           0.9052166466      3.2237923614     -2.1015726749 
  H           2.0150656111      3.3904632005     -3.4753289187 
  C           2.7303735985      5.1630949618     -1.5379481635 
  H           1.7584374898      5.4044534134     -1.0995254953 
  H           3.5052991419      5.7175288718     -1.0020777390 
  H           2.7259531887      5.5329713427     -2.5710753222 
  C           4.3855773575      3.3636178418     -2.1572978766 
  H           4.4452870385      3.7985629582     -3.1624814394 
  H           5.1914391231      3.8070638165     -1.5620336363 
  H           4.5689892167      2.2894886741     -2.2397386206 
  C           2.4727342107      5.1076477522      1.7182771803 
  H           2.6137457362      5.8615060301      0.9439966403 
  H           1.4246705027      4.7986664552      1.7184446573 
  H           2.6805695703      5.5886246027      2.6820847249 
  C           3.2982504591      3.0496646863      2.8531645337 
  H           2.2712634474      2.7062654275      3.0100479828 
  H           3.9468245428      2.1725902724      2.8294063330 
  H           3.5795225818      3.6745546445      3.7097070783 
  C           4.8738956777      4.3664152761      1.3992055309 
  H           5.1555595706      4.9714774664      2.2696315122 
  H           5.5776674016      3.5301686353      1.3547922666 
  H           5.0170345762      4.9887441696      0.5108247658 
  C           3.7000565026     -1.8409665752     -2.6648135769 
  H           2.6336791350     -1.6095591851     -2.7369289670 
  H           4.2447362597     -0.8948160769     -2.6502456326 
  H           3.9900343844     -2.3994108518     -3.5638005111 
  C           3.2591747415     -4.0449218656     -1.5831912257 
  H           2.1770239443     -3.8951554849     -1.5684397447 
  H           3.5274282876     -4.4829928906     -2.5526828680 
  H           3.5151144489     -4.7738523172     -0.8139407373 
  C           5.5331511774     -2.9453951819     -1.3549650126 
  H           5.8724190535     -3.3751194819     -2.3054472517 
  H           6.0881916357     -2.0133989426     -1.2029127536 
  H           5.8095244355     -3.6476864081     -0.5638097344 
  C           3.6989170558     -4.1090686782      1.7090645112 
  H           2.6932066970     -4.3703332076      1.3688551201 
  H           4.4297843508     -4.6286434738      1.0831581789 
  H           3.8153099291     -4.4967632424      2.7289079129 
  C           2.9926561784     -1.9780546519      2.8134796399 
  H           1.9501865367     -2.2690734075      2.6620030828 
  H           3.3092511553     -2.3513957123      3.7951462445 
  H           3.0523376333     -0.8865585527      2.8233475725 
  C           5.3780648511     -2.2686468048      2.1056714802 
  H           5.6140448572     -2.7609924860      3.0572875126 
  H           6.0989498900     -2.6313422071      1.3672558520 
  H           5.5282345198     -1.1967246275      2.2491364490 
  C           5.9821750149      0.8996412264      0.6460663707 
  O           5.6150796078      0.7158216032     -0.4731982635 
  O           6.6328438367      1.1222413497      1.5936956432 
67
Mol 6 Cobalt
  Co          -0.0004369791     -0.2325252358     -0.1016278130 
  P            2.1902223440      0.0878824778     -0.0512362409 
  P           -2.1950117548      0.0605801518     -0.1373117291 
  O            2.3847467062      1.7708072182     -0.0777855332 
  C            1.1714584646      2.4620144436     -0.0842675016 
  C            1.1950864393      3.8577661925     -0.0878186325 
  H            2.1374518042      4.3962365306     -0.0831375547 
  C           -0.0294419711      4.5336568865     -0.0995998101 
  H           -0.0360055043      5.6204805760     -0.1030882585 
  C          -1.2456294727      3.8428987910     -0.1083103292 
  H          -2.1943638072      4.3698792504     -0.1186360199 
  C          -1.2051221521      2.4475300928     -0.1037129973 
  C          -0.0123952974      1.7180086191     -0.0900761065 
  O          -2.4096238704      1.7413300392     -0.1136975824 
  C           3.0935474962     -0.3390104641      1.5578423624 
  C           2.3421489506      0.4488061550      2.6563930884 
  H           1.2800238930      0.1849786903      2.6922453561 
  H           2.4195115897      1.5285938369      2.5060275942 
  H           2.7795522061      0.2063988589      3.6325774690 
  C           4.5749574788      0.0765343061      1.5681583252 
  H           4.9820776765     -0.0566547294      2.5784414910 
  H           4.7001569908      1.1274366579      1.2922512474 
  H           5.1784268803     -0.5365540095      0.8927356439 
  C           2.9481179641     -1.8479369366      1.8429048801 
  H           3.5134972529     -2.4621548247      1.1373834908 
  H           1.9017032689     -2.1634871255      1.7987288671 
  H           3.3329606382     -2.0619750283      2.8478811745 
  C           3.1482128908     -0.3749306666     -1.6190746968 
  C           4.4062493629      0.4835618269     -1.8485503235 
  H           5.1894530173      0.2839326454     -1.1141733329 
  H           4.1706395176      1.5496918834     -1.8156078403 
  H           4.8177366091      0.2539802137     -2.8394641735 
  C           3.5037886542     -1.8732636793     -1.6110796625 
  H           3.8700755093     -2.1614199503     -2.6042452004 
  H           2.6329593752     -2.4953767370     -1.3809904288 
  H           4.2966853633     -2.1041273365     -0.8933839465 
  C           2.1457043533     -0.1042486424     -2.7662787377 
  H           2.6197494431     -0.3381363502     -3.7278592725 
  H           1.8332355984      0.9442599037     -2.7926131462 
  H           1.2531144404     -0.7323808963     -2.6702384073 
  C          -3.1316019595     -0.4087287479      1.4420376912 
  C          -2.1225796695     -0.1192038682      2.5785909531 
  H          -2.5851056558     -0.3536841684      3.5455480348 
  H          -1.8221967693      0.9328655033      2.5962305917 
  H          -1.2230896771     -0.7370578637      2.4790558173 
  C          -3.4691009433     -1.9111849028      1.4462038072 
  H          -2.5939125849     -2.5247286173      1.2096399019 
  H          -4.2673260202     -2.1555119003      0.7390611071 
  H          -3.8205565446     -2.1979261968      2.4451576905 
  C          -4.3981487784      0.4355321415      1.6777951119 
  H          -5.1847820313      0.2219536541      0.9509373625 
  H          -4.1762284085      1.5042707605      1.6365950139 
  H          -4.7984912203      0.2064589514      2.6733694995 
  C          -3.1097288753     -0.3814571311     -1.7349433690 
  C          -2.9572244941     -1.8910583426     -2.0130886469 
  H          -3.3445171712     -2.1118576220     -3.0156255094 
  H          -3.5171264981     -2.5049156645     -1.3029051957 
  H          -1.9087729824     -2.2000176825     -1.9712461116 
  C          -4.5933986185      0.0254223210     -1.7343815894 
  H          -4.7222734451      1.0770894059     -1.4633171196 
  H          -5.1866580495     -0.5873445641     -1.0496640121 
  H          -5.0091008981     -0.1164448756     -2.7399552572 
  C          -2.3707504169      0.4038658409     -2.8436115195 
  H          -1.3086332559      0.1408580428     -2.8881872141 
  H          -2.4489486645      1.4841320133     -2.6971633524 
  H          -2.8164574783      0.1563810677     -3.8147136815 
  H           0.0119444395     -1.7861230206     -0.1261880780
67
Mol 7 Cobalt
  Co           0.0022459593     -0.2162426013     -0.0782852755 
  P            2.0989304880      0.0870794300     -0.0625442687 
  P           -2.0984082658      0.0579449172     -0.0977284159 
  O            2.3795505652      1.7812702334     -0.1036515623 
  C            1.1681688035      2.4723937649     -0.0928460495 
  C            1.1911576567      3.8700015962     -0.0937713030 
  H            2.1371205956      4.4058599255     -0.1032749414 
  C           -0.0310218835      4.5538675012     -0.0823121278 
  H           -0.0386531998      5.6423593349     -0.0830247480 
  C          -1.2435271874      3.8529509692     -0.0700136021 
  H          -2.1969158110      4.3755199426     -0.0612695349 
  C          -1.2009322238      2.4558625853     -0.0691717098 
  C          -0.0111064981      1.7088634297     -0.0804786318 
  O          -2.4025619296      1.7479877765     -0.0578222449 
  C           3.0795544100     -0.3113843146      1.5386909504 
  C           2.3869140003      0.5281266429      2.6354140541 
  H           1.3112075624      0.3296210723      2.6585778858 
  H           2.5259131121      1.5990553416      2.4637107139 
  H           2.8136536238      0.2749951584      3.6167429451 
  C           4.5738853506      0.0473918018      1.5194856173 
  H           4.9954203370     -0.0604619423      2.5298822078 
  H           4.7311757163      1.0819528471      1.1999662285 
  H           5.1484635996     -0.6111769995      0.8603863278 
  C           2.8882031436     -1.8027661030      1.8768460536 
  H           3.4141158222     -2.4578805826      1.1752510115 
  H           1.8277669660     -2.0685899978      1.8480792762 
  H           3.2834939217     -2.0098237478      2.8822172057 
  C           3.1366238853     -0.3710045303     -1.6103435614 
  C           4.4236047353      0.4502054752     -1.8091918839 
  H           5.2031852497      0.1969286516     -1.0868680702 
  H           4.2173594972      1.5202373312     -1.7263796382 
  H           4.8314286014      0.2549960134     -2.8118543101 
  C           3.4470138649     -1.8783099122     -1.6111636511 
  H           3.8341487433     -2.1784491680     -2.5954548835 
  H           2.5450589437     -2.4639608364     -1.4058165288 
  H           4.2072249554     -2.1430021736     -0.8681498104 
  C           2.1844892577     -0.0653391844     -2.7893971150 
  H           2.6672810840     -0.3443496004     -3.7380059929 
  H           1.9372021497      0.9999551293     -2.8322793807 
  H           1.2475704504     -0.6209824337     -2.6864295478 
  C          -3.1323491337     -0.4138811121      1.4485029457 
  C          -2.1845529443     -0.0996812582      2.6289614813 
  H          -2.6649579400     -0.3854831591      3.5767868418 
  H          -1.9490563332      0.9682065108      2.6737553616 
  H          -1.2414685813     -0.6447855940      2.5258386439 
  C          -3.4264491860     -1.9244594883      1.4466436925 
  H          -2.5179702179     -2.5000392715      1.2415493195 
  H          -4.1828967955     -2.1961448272      0.7023120945 
  H          -3.8115222322     -2.2302267485      2.4300142307 
  C          -4.4283140101      0.3930459698      1.6472858043 
  H          -5.2042840130      0.1327578555      0.9235432752 
  H          -4.2334462103      1.4653668095      1.5666161356 
  H          -4.8351665708      0.1916641473      2.6491160663 
  C          -3.0707720228     -0.3546012113     -1.7005435825 
  C          -2.8597950435     -1.8437278702     -2.0371372953 
  H          -3.2507835431     -2.0566946242     -3.0429641607 
  H          -3.3783599043     -2.5049191825     -1.3357879316 
  H          -1.7960859695     -2.0959097292     -2.0064762800 
  C          -4.5696258802     -0.0149478718     -1.6840011782 
  H          -4.7405765157      1.0179657923     -1.3661450669 
  H          -5.1367162274     -0.6798757806     -1.0247917243 
  H          -4.9882362105     -0.1295279267     -2.6948712734 
  C          -2.3872182845      0.4928348817     -2.7969095009 
  H          -1.3090726717      0.3079261672     -2.8184754121 
  H          -2.5398948013      1.5620703929     -2.6262003505 
  H          -2.8093887046      0.2336665882     -3.7786481637 
  H           0.0121157300     -1.7909178665     -0.0750391662
79
OLD TS 12 - NOW SI FIGURE XX
  Ir           0.0185718482     -0.3740574433      0.0445651049 
  P            2.2641286133      0.0459787305     -0.0670156685 
  P           -2.2287669754      0.0018196812     -0.0798713888 
  O            2.4016916932      1.7351812877     -0.2222834435 
  C            1.1859453473      2.4038929831     -0.2920480023 
  C            1.1996543783      3.7930506716     -0.4343210098 
  H            2.1446718959      4.3254065695     -0.4907156827 
  C           -0.0229002699      4.4685041242     -0.5031312363 
  H           -0.0327393397      5.5506019805     -0.6129135869 
  C          -1.2329533906      3.7709491447     -0.4343932896 
  H          -2.1876834090      4.2859780364     -0.4903225181 
  C          -1.1918304891      2.3823126532     -0.2929572896 
  C           0.0030430157      1.6494816317     -0.2133283716 
  O          -2.3960829666      1.6894351667     -0.2297436038 
  C           3.3425381051     -0.1577222400      1.4909602695 
  C           2.4470154297      0.3274963619      2.6539745803 
  H           1.5098504853     -0.2353501809      2.6923110701 
  H           2.1923997680      1.3863546005      2.5435922609 
  H           2.9846435954      0.2020274006      3.6043374172 
  C           4.6282703320      0.6906952368      1.4856313944 
  H           5.0893571805      0.6524755771      2.4822404160 
  H           4.4073693206      1.7355005414      1.2533804327 
  H           5.3687502138      0.3295916186      0.7692814784 
  C           3.6766930534     -1.6453256932      1.7025455054 
  H           4.3822740068     -2.0203775896      0.9549984754 
  H           2.7766833784     -2.2673455940      1.6645627366 
  H           4.1388118290     -1.7807792956      2.6896653677 
  C           3.1422532791     -0.5166943462     -1.6558586241 
  C           4.6106075868     -0.0760269868     -1.7777265036 
  H           5.2651745659     -0.6215260485     -1.0910204581 
  H           4.7298067854      0.9971466604     -1.5984145378 
  H           4.9619318134     -0.2892926134     -2.7954606481 
  C           3.0279554469     -2.0501830892     -1.7808546506 
  H           3.3176888965     -2.3538739727     -2.7926925222 
  H           2.0011126789     -2.3912179002     -1.6315378497 
  H           3.6731279285     -2.5700156628     -1.0645986455 
  C           2.3381827116      0.1386538797     -2.8040656502 
  H           2.6957634169     -0.2716663551     -3.7547342535 
  H           2.4617551316      1.2259906039     -2.8124586911 
  H           1.2711016369     -0.0828675322     -2.7084662112 
  C          -3.2716503583     -0.2592855891      1.4951266954 
  C          -2.5994427267      0.6227034102      2.5715538743 
  H          -3.0731284453      0.4313178175      3.5441275539 
  H          -2.7052067816      1.6860778353      2.3400443087 
  H          -1.5313035738      0.3969280965      2.6491019742 
  C          -3.1531893676     -1.7340598681      1.9288122302 
  H          -2.1041363011     -2.0241230123      2.0351895302 
  H          -3.6220495656     -2.4199970457      1.2177800619 
  H          -3.6509403486     -1.8688744177      2.8988304474 
  C          -4.7502643871      0.1468818077      1.3755621390 
  H          -5.3150849082     -0.5299791252      0.7276042045 
  H          -4.8565427547      1.1659459548      0.9919426829 
  H          -5.2199002646      0.1120990429      2.3684925935 
  C          -3.1769393978     -0.5145499808     -1.6546215212 
  C          -3.5881193147     -1.9972624035     -1.5765707516 
  H          -3.9927753594     -2.3048639136     -2.5507946478 
  H          -4.3764172455     -2.1671583534     -0.8347991828 
  H          -2.7325678164     -2.6430603604     -1.3504424151 
  C          -4.3996542947      0.3738072437     -1.9591700033 
  H          -4.1301817525      1.4327171864     -1.9567988261 
  H          -5.2182337537      0.2283766406     -1.2510059601 
  H          -4.7825496326      0.1203437416     -2.9569608431 
  C          -2.1602550755     -0.3441497203     -2.8077803436 
  H          -1.2851919289     -0.9831599551     -2.6656616940 
  H          -1.8145256849      0.6911644010     -2.8893766146 
  H          -2.6473948199     -0.6148489660     -3.7550477000 
  H           0.1116596648     -2.0063181538      0.5777909010 
  H          -0.1283999294     -2.3396170399     -0.3057181935 
  O          -0.4793043936     -3.4422755924     -1.1905374766 
  H          -0.0856035953     -3.4954792290     -2.2610951755 
  H          -0.0922350070     -4.2679915486     -0.8505391688 
  O           0.4224748329     -3.8392814947     -3.4154606461 
  H           0.6858634523     -5.3168999746     -2.5827623881 
  H           1.5479298852     -3.0591670681     -4.4450502847 
  O           2.0798966886     -2.5277250197     -5.0996544359 
  O           0.6193267761     -6.0555858364     -1.9113262690 
  H          -0.3044499536     -6.3230656540     -1.9958401807 
  H           1.6100124635     -1.6853788649     -5.1011165005 
  H          -0.3252116153     -3.9895809035     -4.0090512745