This file contains geometries of the optimized molecular structures contained in the thesis. The individual records are formatted as follows: number_of_atoms name charge multiplicity electronic_energy(Hartree) zero_point_vibrational_energy(Hartree) number_of_imaginary_frequencies(explanation) DFT_method/basis_set atom1 x1 y1 z1 ... atomn xn yn zn 58 1_t 2 3 -2243.3215035 0.5278396 0 B3LYP-D3/6-311++G** Fe 0.0815203101 -0.19056039 -0.2427552914 N -1.346184331 1.1535019185 -1.0078910465 N 1.4360950001 1.4623905524 -0.3806682763 N 1.6058300551 -1.5231474376 0.4550195697 N -1.1738601728 -1.8779618598 -0.1593300589 C -0.5003284377 2.0701794035 -1.8442254366 C 0.6747272514 2.5816096433 -1.0478655245 C 2.5687746951 1.0235088869 -1.2773011127 C 3.4053825007 -0.1439798068 -0.7513694747 C 2.7119679948 -1.4955048579 -0.5722097957 C 0.9862802826 -2.8988883061 0.4862124873 C -0.2120968616 -3.0003338561 -0.4248903918 C -2.2010554163 -1.9188226393 -1.2560173422 C -3.0826888324 -0.6838133571 -1.3622985004 C -2.3392869686 0.5125752763 -1.93659911 C -2.0922310512 1.9371575019 0.0172201606 C 2.0088595362 2.0552829195 0.8639164484 C 2.2008870574 -1.3221808122 1.8093022383 C -1.8632717133 -2.0912210964 1.1448165967 O 0.3843560757 -0.6032645855 -1.7786349414 H -2.7459884017 2.6637742013 -0.4728923788 H -2.6971014353 1.2678019623 0.6234494846 H -1.4046834637 2.465813941 0.6703351315 H 2.6216948646 2.9241204652 0.6057127984 H 1.207272741 2.376436322 1.5231075542 H 2.6342417657 1.3466598127 1.3909154527 H -2.4225020123 -3.0305140735 1.1209469078 H -1.1435015226 -2.1300319104 1.9567181815 H -2.5525743185 -1.2725268465 1.3346188222 H 2.9090456871 -2.1291318628 2.0201526886 H 2.7324697109 -0.3819079444 1.8747673486 H 1.4184612345 -1.3380521682 2.5628123423 H -1.6583890383 -2.0462033678 -2.1917626926 H -2.8136530595 -2.812488771 -1.098876436 H -3.8870157539 -0.9256249782 -2.0628115576 H -3.5839106961 -0.4487138911 -0.4206148159 H -3.0467970794 1.2883617888 -2.2467538523 H -1.7857292386 0.1934527428 -2.81867974 H -1.1046686451 2.9091332091 -2.2047432019 H -0.1624256861 1.4974241898 -2.7045362755 H 1.3479484115 3.1522864777 -1.6929658696 H 0.3361505835 3.2638638875 -0.2694719999 H 2.1336139015 0.7665148926 -2.2401787379 H 3.2283919233 1.8866446336 -1.4178392971 H 4.1921588893 -0.307210871 -1.4943147521 H 3.9407999893 0.1406420353 0.1567410752 H 3.4625116347 -2.2318454684 -0.2650614618 H 2.2807156817 -1.8213993187 -1.5157969545 H 1.7344382011 -3.646619859 0.2101482295 H 0.698552002 -3.110901199 1.5149306692 H -0.7140288291 -3.9628513456 -0.2811176755 H 0.0888756121 -2.923798149 -1.4669650041 N -0.3538581575 0.3401799648 1.7420643536 C -0.5883262474 0.6313420957 2.8302769705 C -0.8840538935 0.997826487 4.2005244873 H -1.4304960016 0.1885422535 4.6920630619 H -1.4964422687 1.9032363406 4.2192653487 H 0.0454029409 1.1837082235 4.7450355972 58 1syn_t 2 3 -2243.3168992 0.5278293 0 B3LYP-D3/6-311++G** Fe -0.0705015556 0.1422203547 -0.4976830742 N -1.3773581598 -1.4945249508 -0.6663701366 N 1.4097965773 -1.207664846 -1.1894050225 N 1.3175255166 1.7126585497 -0.1815460047 N -1.4708107516 1.458034483 0.3528509756 C -0.4918832236 -2.6849596241 -0.464347293 C 0.7590909565 -2.5679787849 -1.3067525609 C 2.5550236757 -1.2668935678 -0.2166481474 C 3.2733077129 0.06201978 0.0412116236 C 2.4767175651 1.2247393845 0.6428008121 C 0.588835646 2.8163641556 0.5522090631 C -0.6498684873 2.3178887562 1.2631314066 C -2.5660554108 0.8358073619 1.170137387 C -3.3169704046 -0.3010100053 0.4889079585 C -2.4893228722 -1.5710825041 0.3396919743 C -1.984313415 -1.5436403855 -2.0351141986 C 1.942248626 -0.9032029573 -2.5565407583 C 1.8390961386 2.3464617141 -1.4351286898 C -2.1056204878 2.3063338286 -0.7062380981 O -0.3755969342 0.648396816 -1.992101138 H -2.5775125054 -2.4562760835 -2.1402393864 H -2.6150814446 -0.6735994109 -2.185500427 H -1.210925871 -1.5130144439 -2.7940898037 H 2.5571943584 -1.740076112 -2.8991531996 H 1.1123481627 -0.7400534948 -3.2378020174 H 2.5543283428 -0.0124046265 -2.549860353 H -2.7505539393 3.0551434649 -0.2380677827 H -1.3464763526 2.7928853906 -1.30795462 H -2.6898662849 1.6803369088 -1.3727700646 H 2.3981740645 3.2502118647 -1.1771520458 H 2.5012828123 1.6777304752 -1.9666711468 H 1.0065116157 2.590445839 -2.0883850931 H -2.1213067723 0.4684137953 2.094910889 H -3.2652280433 1.6320765653 1.4449655416 H -4.1695488119 -0.5486473776 1.1279920479 H -3.7530719785 0.0126916089 -0.460724952 H -3.1365966115 -2.4060284037 0.0527443943 H -2.0472810259 -1.8262513692 1.3028000514 H -1.0297114979 -3.6023153739 -0.7264384216 H -0.2449549895 -2.7422098632 0.5925106061 H 1.4752917571 -3.3464930394 -1.0324695998 H 0.5136829997 -2.7250951278 -2.3545731884 H 2.1721229796 -1.6833542154 0.711986545 H 3.2896088762 -1.9780597234 -0.6099357608 H 4.0746515072 -0.1584196139 0.7534993554 H 3.7925992922 0.3892141269 -0.8602818014 H 3.1623811615 2.0672115169 0.78477935 H 2.0898094749 0.9586135415 1.623483728 H 1.2651963752 3.2991051558 1.2619689135 H 0.3142836167 3.5719785016 -0.1802619741 H -1.2435126959 3.1692670025 1.6127588655 H -0.3856724173 1.7244958868 2.1345730906 N 0.2261608524 -0.5618446094 1.5694550397 C 0.3345377326 -0.9336573745 2.654168627 C 0.477345187 -1.4018946914 4.0185458016 H 0.2856557961 -0.5820042482 4.7158433061 H 1.4921306437 -1.7758433902 4.1786180238 H -0.2344680788 -2.2086496103 4.2124673827 60 2_t 1 3 -3072.6071678 0.5110894 0 B3LYP-D3/BS1 Fe 2.0942268288 0.8724548727 2.4137886918 N 0.734530347 0.3955358104 3.963487352 N 3.6001413581 0.7949533972 3.879731803 N 3.4455745642 1.133249054 0.7938991527 N 0.5736875381 1.3224716584 1.0216462242 C 1.5760530583 0.2607027403 5.2019347603 C 2.8239875998 1.1113645657 5.124242564 C 4.5922158059 1.9078694821 3.6837403176 C 5.2935334937 1.9538774724 2.3308646943 C 4.3894875894 2.2478540821 1.1332159272 C 2.5987046731 1.5084827498 -0.3894651909 C 1.3129662046 2.175363536 0.0337378423 C -0.4908709489 2.1966469246 1.6250431098 C -1.1636038953 1.6860127478 2.8945748978 C -0.2420274378 1.5243032137 4.1038624857 C -0.0424581327 -0.8759657692 3.8232416248 C 4.3231737348 -0.4953404954 4.0545740852 C 4.2481413563 -0.0541112515 0.3708912255 C -0.0416134739 0.159389269 0.3289046289 O 2.0521412944 2.4639564975 2.7445298515 H 0.6106200832 -1.7283003756 3.9545236077 H -0.490860303 -0.9483547475 2.8415276793 H -0.8290153282 -0.8992857675 4.5839305051 H 5.0739850993 -0.3921819558 4.843942086 H 3.6326494021 -1.287415651 4.324323764 H 4.8155786494 -0.7861878026 3.1327836591 H 0.7267165171 -0.5009416083 -0.057641271 H -0.6463662438 -0.4134102738 1.023733345 H -0.6801791851 0.5080859173 -0.4888768673 H 4.8149351799 -0.4652565684 1.1948293438 H 4.9345110685 0.2457421786 -0.4277791649 H 3.5916006958 -0.8343296493 0.0090953663 H -1.2495986649 2.3708756693 0.8536318098 H -0.0138034865 3.1475087966 1.85201065 H -1.7349577058 0.7749126657 2.7107053098 H -1.907877911 2.4416247719 3.1642668264 H 0.3231802525 2.4395948091 4.2688579071 H -0.8532175931 1.3254424033 4.991577395 H 0.9878918151 0.5307384573 6.0843033233 H 1.8407444275 -0.7904491673 5.2986977965 H 2.5630517954 2.1661858856 5.0839435537 H 3.4506331448 0.9427303146 6.0064534342 H 5.3405395306 1.823711159 4.4795573045 H 4.0486366509 2.8392429866 3.8250006174 H 5.8977437477 1.0611825163 2.1608282791 H 6.010614004 2.7785181351 2.3893949675 H 5.0152917664 2.4326965571 0.252704667 H 3.79420515 3.1383196392 1.3279984771 H 3.1633604527 2.1649830837 -1.0584141689 H 2.3865090548 0.5958045107 -0.9432918609 H 1.5241220926 3.123439493 0.5220208293 H 0.6806008443 2.3685202656 -0.8395639312 O 2.1041012083 -1.0872419059 1.9491114342 C 1.3239831353 -3.3251832429 0.938043388 F 1.4926203307 -2.8252776717 -0.2949511317 F 0.0636827517 -3.0738160284 1.3164975444 F 1.5154203143 -4.6301630737 0.9063994532 S 2.5228289259 -2.5155057574 2.110356218 O 2.209749367 -3.0296924755 3.4152840472 O 3.8237774057 -2.7787370505 1.5742377594 60 2syn_t 1 3 -3072.6059288 0.5110948 0 B3LYP-D3/BS1 Fe 2.0303458146 0.896572258 2.3990197353 N 0.7404899658 0.5707984216 4.0487720834 N 3.5727180667 0.9046177469 3.8123745966 N 3.3243750203 1.0995877113 0.7350690893 N 0.4886096851 1.3073486574 1.0575793367 C 1.602422314 0.591089806 5.283984519 C 2.8799240678 1.3668857996 5.0607690721 C 4.6833234496 1.881717691 3.5371306092 C 5.2968375954 1.8627053479 2.1402952522 C 4.3534649944 2.1634686569 0.9751758596 C 2.458392175 1.4571944 -0.4462549191 C 1.1617950225 2.1067114579 -0.0204916186 C -0.6301493973 2.1505019549 1.608007687 C -1.2482463921 1.6941565788 2.9262354232 C -0.3136163072 1.634284157 4.1345944915 C 0.0826939472 -0.7682825511 4.012374559 C 4.15361085 -0.4499136872 4.027388046 C 4.011772992 -0.1778279403 0.382586437 C -0.0835033042 0.0625029059 0.4702061626 O 2.0397630492 -0.6967205677 2.1512345703 H 0.8406217397 -1.5438729445 3.9708084504 H -0.5360592469 -0.8692592605 3.1297078005 H -0.5390211863 -0.892233966 4.904823678 H 4.8038753391 -0.4386106599 4.9074040899 H 3.366183623 -1.186080631 4.1498453547 H 4.7374358969 -0.7402495593 3.1600939744 H 0.7091958754 -0.5764096513 0.0957287797 H -0.6162716051 -0.4958208472 1.2323187277 H -0.7757597839 0.3208977178 -0.3366169869 H 4.6243396422 -0.528785845 1.2034786218 H 4.6435561373 -0.0211223641 -0.4977780792 H 3.2690576164 -0.9428100783 0.1809029149 H -1.4129370641 2.188113312 0.8422225172 H -0.2588132547 3.1620810393 1.722118925 H -1.7924088293 0.7556769244 2.8039710774 H -2.0103565238 2.4409758418 3.1676295916 H 0.1791902637 2.5912013758 4.2760348762 H -0.9159560744 1.4307528745 5.0277688691 H 1.045288652 1.0242257198 6.1187763787 H 1.8258448612 -0.4406113006 5.5501477713 H 2.6634451423 2.4228211748 4.9442908376 H 3.5481941125 1.2492664051 5.9208699362 H 5.4715206798 1.6952373144 4.2752042635 H 4.2880459081 2.8675644499 3.7315284269 H 5.8529577082 0.9403416365 1.9629251805 H 6.0513858615 2.6551556869 2.1394871862 H 4.9502816179 2.2593007297 0.0607541625 H 3.8304645049 3.103355165 1.1310015884 H 3.0026805446 2.1273095097 -1.1168760063 H 2.2633812352 0.5400603587 -0.9992008203 H 1.3469241639 3.1051850073 0.3579710124 H 0.4912780497 2.1970554796 -0.8822808567 O 2.100936582 2.9689567841 2.7702645453 C 3.1255520042 5.2588331967 3.5975000582 F 4.2747482898 5.063222682 2.9344539312 F 3.2734169846 4.7593546724 4.8342685555 F 2.8886862121 6.5524421745 3.6791365574 S 1.7175217767 4.4126675803 2.716360426 O 0.5640217132 4.6953313327 3.5208913119 O 1.7746962216 4.9313571577 1.3781873788 60 2_q 1 5 -3072.5810338 0.5082923 0 B3LYP-D3/BS1 Fe 2.0975293759 0.8521510408 2.4118299211 N 0.6740097618 0.3594195239 4.0554503863 N 3.6290248749 0.7892543874 3.9445739373 N 3.4955137571 1.1292163062 0.6873423947 N 0.5420958423 1.3455127417 0.9717553215 C 1.5510702272 0.2927124111 5.268171518 C 2.8174654014 1.1382956421 5.1548239328 C 4.6153602284 1.8934465669 3.6867458075 C 5.3043554755 1.8845616793 2.3185544735 C 4.43804976 2.2170466537 1.093549397 C 2.608631787 1.5528283849 -0.4419971086 C 1.3086155135 2.2028653224 0.0127101674 C -0.50817418 2.2012895568 1.6202130189 C -1.1768038764 1.6461064371 2.8801982173 C -0.2938357694 1.4970093771 4.1277231754 C -0.0822303993 -0.9203313308 3.9522942256 C 4.3391580263 -0.5008113235 4.1440034356 C 4.26674 -0.0580244647 0.2313109798 C -0.0656673316 0.1837115232 0.279078551 O 2.058929933 2.4441637191 2.7401720011 H 0.5914738488 -1.7599297249 4.0699240078 H -0.5515211999 -1.0106408186 2.978608295 H -0.8540430062 -0.9588810831 4.7291268811 H 5.0837867103 -0.39734475 4.9402878955 H 3.6366917803 -1.283435064 4.4143329614 H 4.8356604545 -0.8057247558 3.2267807513 H 0.7082446728 -0.44918706 -0.1436653684 H -0.626314966 -0.4192700448 0.9870566471 H -0.7394310577 0.5253532132 -0.5141530177 H 4.8504231889 -0.4803786215 1.040411746 H 4.9350937917 0.2252438021 -0.5900724438 H 3.5854368281 -0.8308709358 -0.1054449812 H -1.2781118532 2.4094697876 0.8675082334 H -0.0250672945 3.1427971129 1.8742887227 H -1.713570114 0.7197845991 2.6701685023 H -1.9545531919 2.3710313481 3.1400794458 H 0.2737942559 2.4124254305 4.2887114754 H -0.9412425416 1.3352702723 4.9986573417 H 0.991716291 0.6075534376 6.1560630382 H 1.8181180478 -0.7530014552 5.4123319559 H 2.5600437083 2.1923403955 5.077660922 H 3.4226596832 0.9980376503 6.0573348492 H 5.3793304612 1.8433873414 4.4713888555 H 4.0759106662 2.8312998266 3.8014333391 H 5.8591505773 0.9578186639 2.163826662 H 6.0683258217 2.6664857216 2.3704519311 H 5.0997083298 2.427533356 0.2437798631 H 3.8474667111 3.1101508164 1.294739945 H 3.1435753214 2.2460414529 -1.1003920152 H 2.3899702892 0.6634577339 -1.0310306376 H 1.5195704859 3.1403720484 0.5218528199 H 0.6896413974 2.4205945193 -0.8652182408 O 2.0969322206 -1.0689275092 1.9436447348 C 1.3604768516 -3.2987808354 0.9218405617 F 1.5404337433 -2.7851343783 -0.3112094026 F 0.0899130558 -3.0536620157 1.2907465578 F 1.5572168933 -4.6086449376 0.8802345075 S 2.5405682118 -2.4934901737 2.1112480735 O 2.2194557833 -3.0131723621 3.4090655766 O 3.8492267348 -2.7291961588 1.5855952546 60 2syn_q 1 5 -3072.5772677 0.508087 0 B3LYP-D3/BS1 Fe 2.0275245081 0.8959613987 2.4002192379 N 0.7034173244 0.5543063102 4.1196641234 N 3.6215433211 0.9110916273 3.8974381993 N 3.3594464468 1.1117267358 0.6664384561 N 0.4358544528 1.34141576 0.9848358818 C 1.5807879193 0.6392001249 5.3368750031 C 2.885492035 1.3968773899 5.1049062524 C 4.7254469675 1.8724712105 3.5716885869 C 5.315118992 1.8020716929 2.1590833305 C 4.4006266339 2.1450923899 0.9734781429 C 2.4758966995 1.5255490227 -0.4784592138 C 1.1485216487 2.1502856863 -0.0520766156 C -0.6736405216 2.157581011 1.5826990155 C -1.269186681 1.6400232808 2.8965738555 C -0.3672571692 1.6046646482 4.1391367803 C 0.086801066 -0.7989035605 4.0937382823 C 4.1777969684 -0.4450165631 4.1270926899 C 4.00863064 -0.1748294879 0.2973567734 C -0.1141539265 0.0996519765 0.3850767266 O 2.0379863052 -0.6971854701 2.1512564586 H 0.8678455628 -1.5535903191 4.0713849674 H -0.5116988833 -0.9264710242 3.1982051252 H -0.5474248064 -0.9382109563 4.9757632443 H 4.8301080272 -0.4447733649 5.0070097842 H 3.3759046144 -1.1660281135 4.2576774161 H 4.7523581513 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-0.239897993 H -0.6233506236 -3.7453145445 -0.0310348962 H -2.7057231458 -2.4778293111 0.0790839187 H -2.857694347 -2.5220263904 -1.6590391142 H -2.9965786337 -0.0926492377 -1.8126295148 H -4.1841541167 -0.6546512165 -0.6238160269 H -3.9991898743 1.8398755155 0.0706824377 H -2.3900825593 2.4191352959 0.6121439361 H -2.6531774031 2.0659557235 -1.0880839799 H -0.7685425323 -3.1711889204 -2.6081579939 H -1.0145175145 -1.4428105988 -3.0134538603 H 0.5476263226 -1.9841484608 -2.4086423323 48 8eq_t 1 3 -2386.3955814 0.4039499 0 B3LYP-D3/6-311++G** C 0.2757559543 0.1826131755 -0.1746383585 C 0.1411785049 0.2122905454 1.2115583709 C 1.2793493001 0.1183910599 2.0008543862 N 2.5075376967 0.0316089775 1.4439242823 C 2.6419793741 -0.0268714212 0.1089374985 C 1.5438663357 0.051509911 -0.734391075 C 1.2379133819 -0.0067452621 3.506312809 N 2.5120773487 0.4806996976 4.0980443599 C 2.8893657268 -0.2193468035 5.3590145714 C 4.3887023296 -0.0466968882 5.6130494917 N 5.2055455535 -0.308616221 4.3683301465 C 6.2301318156 0.7513705533 4.1362544518 C 5.5561766737 2.0667380935 3.7743931605 N 4.5034604676 1.8567384724 2.7173944416 Fe 4.012071084 -0.1713791756 2.7242508632 O 3.3760982559 -1.9323223822 3.128817534 N 2.7617355072 -2.7449643927 2.2347353002 O 3.1957965816 -2.8013838778 1.1023217013 C 2.5420574591 1.9681821012 4.2266956813 C 3.2533365087 2.6025065741 3.034826729 C 5.025977025 2.2947037593 1.3954691174 O 5.1908093839 -0.514577728 1.6598923316 C 5.8718289306 -1.6406418656 4.4490981532 O 1.8091244272 -3.3613292936 2.6841362582 H 3.6532685063 -0.1652674298 -0.2491231856 H 1.6857521808 -0.0047516844 -1.8055463911 H -0.6008074397 0.2455125042 -0.8082049968 H -0.8335556891 0.2858344893 1.6776063108 H 0.3721440825 0.5127683889 3.9275630463 H 1.1441400053 -1.0700490849 3.7390984604 H 2.3164540059 0.1543070713 6.2150188613 H 2.6612047679 -1.2725951685 5.2154502335 H 1.5282927114 2.368319082 4.3089891873 H 3.0486435173 2.2257936911 5.1555640151 H 4.6072118489 0.9596053055 5.9684455845 H 4.7037246321 -0.7289157672 6.4045743218 H 2.6216004207 2.5581913131 2.1489097759 H 3.4706613356 3.657954992 3.2347378347 H 5.0903149048 2.5171781957 4.6494444465 H 6.3015765869 2.780689349 3.4184635828 H 6.8471470957 0.405196868 3.3080528551 H 6.8670817929 0.8766585474 5.019077197 H 6.616907889 -1.633945289 5.2505600976 H 5.1196534077 -2.4015105038 4.6378869464 H 6.3415509262 -1.8497887982 3.4904178933 H 5.2438008771 3.3672264421 1.4129656088 H 5.9231876943 1.7259026751 1.1647006265 H 4.2834003133 2.089033202 0.6278874821 48 8ax_h 1 7 -2386.3546691 0.3996276 0 B3LYP-D3/6-311++G** C -3.7767168088 -1.007382726 -0.4299444505 C -2.3992756128 -0.8696422432 -0.5287978706 N -1.7762126313 0.2378929965 -0.077303666 C -2.4874943652 1.2549088985 0.4415378664 C -3.869290944 1.1882337271 0.5561842488 C -4.5203195048 0.0364278589 0.1212810615 C -1.5117195232 -1.8782613937 -1.2248300425 N -0.1616836494 -1.9301121849 -0.6176580873 C -0.1213520194 -2.7281471608 0.6392515125 C 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-2.1062039134 -1.9037422321 H -1.1807115875 -1.4295720184 2.0000366876 H 0.0281181321 -2.4502610771 2.7778250108 H 2.2560442302 -2.1862939904 1.7239921436 H 2.6329734332 -0.860872022 2.7925675493 H 3.0557733813 0.6602441878 0.9312199978 H 4.0168729862 -0.8097949909 0.6980278331 N 0.7815214434 3.1273394854 -0.1178692256 H 4.0676997189 0.0652472 -1.7198903483 H 2.5041563097 0.2554588834 -2.5631422476 H 2.9394479073 1.3793734941 -1.2721293399 H 0.5612829957 -0.1945348438 3.8654713247 H 1.1477892548 1.1205224797 2.8022923466 H -0.5494820309 0.6617685783 2.7623951889 O -0.2846979243 3.7073917222 -0.15762365 O 1.8399452778 3.4910218975 -0.5807270006 48 8ax_s 1 1 -2386.3456425 0.4033302 0 error! C -3.7205247897 -0.8804474633 -0.4318983721 C -2.3366970824 -0.8279164977 -0.5155314329 N -1.6375282267 0.2035619497 0.0070283886 C -2.2871859648 1.2186302588 0.5942962441 C -3.6713310305 1.2349907249 0.7050791992 C -4.3987283682 0.168439369 0.1869532439 C -1.5064622523 -1.8516823314 -1.2460078345 N -0.1444911034 -1.9084750197 -0.6393359902 C -0.1265827087 -2.7402520325 0.6124668852 C -0.2141097752 -1.8669958907 1.8597604387 N 0.6878060533 -0.6986180551 1.7238413733 C 0.3740553451 0.3090844836 2.7707086401 Fe 0.3157518585 0.046033343 -0.296380134 O 0.1616356058 0.3616700102 -1.8937390938 O 0.9216555382 1.7202599537 0.3452161001 N 2.2991132078 -0.4946647617 -0.5822481832 C 2.9760314654 0.4138942123 -1.5480165159 C 0.9149533733 -2.3327115858 -1.6090725302 C 2.2953238072 -1.911624577 -1.0929858563 C 2.9491605674 -0.3735608345 0.7522489274 C 2.1316348564 -1.0899245986 1.8170802424 H -1.6731453786 2.0279852136 0.9588679246 H -4.1600459161 2.074446016 1.1818488354 H -5.4796420993 0.152583013 0.2587377228 H -4.2568329529 -1.7215049234 -0.8535713138 H -1.9801305485 -2.8369707415 -1.252210424 H -1.3917671502 -1.5059346765 -2.2736715835 H 0.8840186152 -3.414565401 -1.7769154261 H 0.7012321454 -1.8248440036 -2.5480644919 H -0.949811788 -3.4574001306 0.5952740839 H 0.7925040733 -3.323407536 0.6189756741 H 2.6222975657 -2.575564022 -0.2934340654 H 3.0238572989 -2.0183720054 -1.8990157353 H -1.2263331248 -1.483788338 1.9828649973 H 0.0253797118 -2.4595801805 2.7510732813 H 2.2146298173 -2.1710256164 1.7106513336 H 2.5252282592 -0.8495559057 2.807576 H 2.9951916962 0.6920010049 0.9720461061 H 3.9716655226 -0.7673267798 0.723804929 N 0.6417508678 2.9027513488 -0.2789287948 H 4.0316312975 0.1396177638 -1.6412573099 H 2.4734069122 0.3464561938 -2.5090241753 H 2.8897200327 1.4361762621 -1.1858383003 H 0.5119353774 -0.1220805902 3.768038548 H 1.0212315179 1.1727656916 2.6406428796 H -0.6587559871 0.6346439668 2.6638550124 O -0.4036218112 2.9967510448 -0.8960071318 O 1.4855816692 3.7598366742 -0.129715316 48 8eq_h 1 7 -2386.3578627 0.3993237 0 B3LYP-D3/6-311++G** C 0.0930322398 0.2287567792 -0.1383953018 C 0.029727346 0.2456310213 1.2535955385 C 1.2049235357 0.1061886428 1.9803589403 N 2.3957964279 -0.018911276 1.3626150137 C 2.4615229287 -0.0449730706 0.0196104099 C 1.3265046054 0.0749330055 -0.7680874469 C 1.2318655195 -0.0215605679 3.4881395052 N 2.5164794995 0.456928871 4.0512544995 C 2.8875628539 -0.2512696883 5.3063030711 C 4.3627348035 -0.0263339711 5.6516231893 N 5.2496411796 -0.2967814936 4.4773717609 C 6.2507175206 0.7794072072 4.2340521362 C 5.5924251541 2.0969521471 3.8284664145 N 4.6056242858 1.9126541576 2.7190787719 Fe 4.092827423 -0.3169313761 2.6174518287 O 3.6763371721 -2.1949554816 2.838653134 N 2.7493363492 -2.9094713921 2.1453987229 O 3.048258613 -3.2718115847 1.0325373366 C 2.5671847363 1.9417623584 4.1643235788 C 3.3129371397 2.5875200848 2.9942018345 C 5.1651092835 2.3856669285 1.4280170945 O 5.5017733672 -0.4201662683 1.3726364638 C 5.9379417006 -1.609434897 4.6145134809 O 1.6971742813 -3.1107974934 2.7306974622 H 3.4529004273 -0.1794400569 -0.3960204096 H 1.4104250775 0.0420058132 -1.8463663877 H -0.8127972355 0.3271807227 -0.7248436866 H -0.9179108544 0.3483172084 1.7678219082 H 0.377639143 0.4929198861 3.9404275142 H 1.1399820072 -1.086998635 3.7130016369 H 2.2564024126 0.0597121199 6.1475394885 H 2.7199477217 -1.3132553841 5.1245948021 H 1.5553340472 2.3544642346 4.2108453135 H 3.0428785982 2.2048338991 5.107924702 H 4.5290152942 0.9925677487 5.9994325538 H 4.634316725 -0.6799253046 6.4839416889 H 2.7146308855 2.5112265591 2.0863979543 H 3.4636326445 3.655476316 3.1991465609 H 5.0900886358 2.5534029465 4.6808467233 H 6.3704679919 2.8013230176 3.5235775068 H 6.8882105113 0.4257687337 3.4229687263 H 6.8768229152 0.9351371341 5.1211794752 H 6.637812019 -1.5899756023 5.4565818763 H 5.1935638723 -2.3884538075 4.7640925013 H 6.4747379584 -1.8253191334 3.6913805425 H 5.3298393313 3.4691268948 1.4463884746 H 6.1065526894 1.8743049207 1.2328653307 H 4.4733012157 2.1384231262 0.6236797643 48 8eq_s 1 1 -2386.3510006 0.4036592 0 error! C 0.2962388587 0.2070579573 -0.1950574199 C 0.1601409092 0.2458166577 1.1914763449 C 1.2950126093 0.1204114309 1.9818033144 N 2.5192519654 -0.0064593961 1.4238317776 C 2.6555298242 -0.0675130585 0.0913038259 C 1.5604168557 0.0388657237 -0.754553392 C 1.2435574719 0.0078137154 3.4923456212 N 2.515157836 0.4881948891 4.1033663741 C 2.8961332511 -0.2149224223 5.3633001025 C 4.405032368 -0.0703534006 5.6117360763 N 5.2262350443 -0.326001192 4.3706813538 C 6.2275177605 0.747869044 4.1240847481 C 5.5283542199 2.0540014649 3.7778232754 N 4.4649016891 1.8395185948 2.7288991081 Fe 3.998041196 -0.2046424849 2.7396871695 O 3.3762870292 -1.9093129411 3.1684568015 N 2.7461735458 -2.7202505616 2.2562527616 O 3.276909061 -2.880042219 1.1815119972 C 2.5333157281 1.9714050947 4.2474539828 C 3.2257533952 2.5996994319 3.0466953178 C 4.9808977412 2.2760996266 1.4011739334 O 5.2013584721 -0.4548035203 1.6622549862 C 5.9160728783 -1.6426115311 4.4445355348 O 1.7129382927 -3.2216895033 2.6569245116 H 3.6690768281 -0.2255431441 -0.2555325246 H 1.6997088305 -0.0201063398 -1.8260329953 H -0.5776827531 0.2947503869 -0.8294761618 H -0.8132575194 0.3518746925 1.6542614513 H 0.3786011978 0.5405097213 3.8980821359 H 1.1322635576 -1.051064088 3.734080093 H 2.3392046477 0.1741337159 6.2229773649 H 2.644759916 -1.2636375456 5.2316143983 H 1.5185896646 2.3646302777 4.3475467619 H 3.0542643655 2.2257035177 5.169123291 H 4.6364611813 0.926846832 5.9855948162 H 4.7029082788 -0.7671861109 6.3974781853 H 2.5849912312 2.5514819986 2.1672706792 H 3.456779087 3.6541507645 3.2344900242 H 5.0638131254 2.4901836997 4.6602333376 H 6.2563460262 2.7831152359 3.4167522062 H 6.8315991006 0.4127630708 3.2819170914 H 6.88125518 0.8856447795 4.9931661369 H 6.6780175844 -1.6270689663 5.2302904381 H 5.1820927425 -2.4171958047 4.6501939589 H 6.3717023403 -1.8423546771 3.4764679003 H 5.1833504663 3.351592889 1.4152778538 H 5.8876818691 1.7198664643 1.1741192638 H 4.2414800488 2.0545832298 0.635939187 48 82-abc_q 1 5 -2386.3902784 0.4029556 0 B3LYP-D3/6-311++G** H 0.6279012124 1.8424695907 3.0994242534 H 2.9593783657 2.3745023115 1.2830315535 H 1.8558514378 0.6655150729 2.7163098547 C 0.8827021196 1.0390735193 2.4041734851 H 3.2330642107 -0.0795465936 1.4957663095 H -0.1078412422 -0.5665368494 3.4656752697 C 2.4140718451 1.7215230429 0.5910920165 H 1.7751334773 -1.5339377966 2.3930874171 H 4.0836240954 0.466762683 0.0721387267 C 0.2772693825 2.8835607089 0.9127606889 C 3.0877948984 0.3528658963 0.5065779435 N 0.9868265556 1.5813803651 1.0104497268 C -0.1628294228 -0.0634120997 2.4927371457 H 2.4064105839 2.1916893065 -0.3925576704 H -1.1561942751 0.374283048 2.4090895763 C 1.2036967337 -1.901383543 1.5406653089 H 0.9102991068 -2.924599914 1.7898363883 H 3.0493203567 -2.3907082216 0.521876269 N -0.0014136732 -1.0373669167 1.3813542541 N 2.2719521216 -0.5854765715 -0.3228395869 C 2.0830377907 -1.9325117887 0.2801691239 H -1.6070967144 -2.290885477 2.0390230286 C 2.8391056785 -0.695649308 -1.6959825182 C -1.2610398537 -1.7750328464 1.1359138254 H 1.6011938993 -2.5375547185 -0.4867543525 Fe 0.2324760273 0.1570387646 -0.5042262272 H -1.0620865231 -2.5185655996 0.3602937521 C -2.3228060277 -0.823690394 0.617173202 N -1.8665175761 0.2521661741 -0.0501170227 H -4.0305994185 -1.9131900444 1.3283081377 C -3.6829697855 -1.0481165059 0.7767112097 C -2.7245827692 1.1124390856 -0.6159533065 H -2.2808921989 1.9176071683 -1.1879190838 C -4.5836186983 -0.1491252742 0.2060146761 C -4.0994878019 0.9462490824 -0.5030658221 H -5.6503280261 -0.3075141737 0.3109599918 H -4.7677901132 1.6571724075 -0.9709964912 H 2.1800698895 -1.3099071599 -2.304796251 H 3.8410298213 -1.1354490859 -1.6580227267 H 2.8780792176 0.2950111056 -2.1459741936 H -0.7593236571 2.742874991 1.2197978978 H 0.2930741448 3.2221429531 -0.1201793996 H 0.7483026771 3.6308849809 1.5597867544 O -0.1029773785 -1.0501071958 -1.533917507 O 0.4069774773 1.6087406288 -1.7318527113 N 0.124819945 1.4753848695 -3.0728029085 O 1.061152223 1.2099012348 -3.7909688046 O -1.0288071393 1.6685020869 -3.3913702031 48 82-abc_t 1 3 -2386.3869563 0.4038911 0 B3LYP-D3/6-311++G** H 0.5969817735 1.7997311862 3.1341194049 H 2.8612090331 2.4180458725 1.2826913074 H 1.8529424782 0.6596593653 2.7203414177 C 0.8655030134 1.0107625552 2.4270618247 H 3.2167659117 -0.0226699222 1.4457488504 H -0.0659581233 -0.6684523535 3.446606026 C 2.3250476788 1.7607290292 0.5877928857 H 1.7825052138 -1.5824975948 2.3783239452 H 4.0087984583 0.5520904422 -0.0017807697 C 0.1389631606 2.8034686963 0.9222150265 C 3.0318583004 0.4180413722 0.4664316238 N 0.9182674243 1.5463221582 1.0337893105 C -0.1475955718 -0.1185706644 2.5035622058 H 2.277104997 2.2448193566 -0.3865017867 H -1.1539593649 0.2929302376 2.4479982077 C 1.2349319136 -1.9317342591 1.5031968296 H 0.9322558357 -2.9596624572 1.7127817532 H 3.1335191132 -2.2656397524 0.5081301989 N 0.018204515 -1.0581927141 1.3454220592 N 2.2030259615 -0.5324415078 -0.3455770929 C 2.1313903616 -1.9016702587 0.2557922704 H -1.6177332298 -2.2531725881 2.0526268453 C 2.7436243977 -0.6115704289 -1.7346730619 C -1.2686635566 -1.7849789378 1.1268649371 H 1.714205643 -2.5486849635 -0.511963933 Fe 0.2239545393 0.0124594637 -0.3517304172 H -1.0939669647 -2.5550263608 0.3743794239 C -2.275164317 -0.7897836045 0.5890694537 N -1.7399484331 0.2504580458 -0.0909115991 H -4.0530063362 -1.7508833117 1.3046881828 C -3.6453318878 -0.9155616585 0.7489325098 C -2.5351335815 1.172539394 -0.6468959006 H -2.0376133957 1.9484098645 -1.2086210584 C -4.4798509762 0.0445090572 0.1749604306 C -3.9181191187 1.1035392591 -0.5295509861 H -5.5551642944 -0.0376361461 0.2785795663 H -4.533274885 1.8620580395 -0.9953323475 H 2.0851892506 -1.2360797516 -2.3332964952 H 3.7536045728 -1.0323894587 -1.7172162569 H 2.7550100299 0.3872482999 -2.1649874974 H -0.8782082745 2.6268606938 1.2713577757 H 0.1075348111 3.1027935334 -0.1230580391 H 0.5926003077 3.5980533921 1.5241547537 O -0.0802956097 -1.2438953687 -1.3468022335 O 0.5271553693 1.3710184564 -1.6771572037 N 0.1341475471 1.2348847638 -2.9730036685 O 0.980804562 1.509841719 -3.7985853049 O -1.012708253 0.8893958097 -3.1900723739 48 81-abc_q 1 5 -2386.3899598 0.4029691 0 B3LYP-D3/6-311++G** H 0.6505681654 1.8283123242 3.1818991504 H 3.0416567228 2.3940606136 1.3956508842 H 1.8799232055 0.6541542581 2.7885715039 C 0.9205650645 1.050905239 2.4624695637 H 3.2831665103 -0.0643532092 1.5336813055 H -0.1301222969 -0.5896684023 3.4159974664 C 2.4877470135 1.769720005 0.6842591532 H 1.7864701514 -1.5097265661 2.3640293995 H 4.1559244417 0.5242574911 0.1418411312 C 0.3504203401 2.9304121412 0.9866525665 C 3.1523483264 0.3982596869 0.5555635114 N 1.0648358901 1.6362389581 1.0962092972 C -0.1434911147 -0.0388175271 2.4688782669 H 2.4851869561 2.2706085609 -0.284604156 H -1.1266010462 0.4180081699 2.3672053852 C 1.2392709061 -1.8587659107 1.4887864215 H 0.9259855531 -2.8816667212 1.7100702838 H 3.1095809162 -2.328592745 0.5108442461 N 0.0323557728 -0.9778504336 1.3175646592 N 2.347492914 -0.5038092857 -0.3134966171 C 2.1484281686 -1.8674065282 0.2517710992 H -1.5635517915 -2.2306740954 2.0026424615 C 2.9220273039 -0.5730408178 -1.6837297054 C -1.2319803685 -1.7312170384 1.08594161 H 1.6882525415 -2.4579992937 -0.5375462647 Fe 0.2513734459 0.2381356394 -0.4506581396 H -1.030396878 -2.4855947757 0.3233365792 C -2.2988796201 -0.800228582 0.5462588331 N -1.8478616447 0.3008676984 -0.0872039644 H -4.0007452964 -1.9615463662 1.1497957871 C -3.6555731085 -1.0766629699 0.6292314203 C -2.7077324228 1.1314564022 -0.6922555676 H -2.2616021809 1.96127662 -1.225546486 C -4.5563478733 -0.2056315168 0.0173859494 C -4.0778224304 0.9144537651 -0.6562253505 H -5.6201633643 -0.4065117368 0.060539997 H -4.7472400977 1.6011280533 -1.1572699722 H 2.2578513723 -1.1463817351 -2.3262345512 H 3.916294689 -1.0324481821 -1.6592192895 H 2.991239481 0.4377529583 -2.0837510247 H -0.6948079813 2.7837780523 1.2611219859 H 0.3930036982 3.2693798392 -0.0466307182 H 0.7968001259 3.6803884585 1.6483409201 O -0.0841996698 -1.344238658 -1.5523768028 O 0.3665994984 1.3642356909 -1.6050784179 N -0.5521336524 -1.2261730122 -2.8327400875 O -1.7167465454 -0.9020989021 -2.9573453666 O 0.2383432094 -1.4854986144 -3.7137173568 48 81-abc_t 1 3 -2386.3924508 0.4037263 0 B3LYP-D3/6-311++G** H 0.6344568094 1.8009982633 3.1649515034 H 2.8734733729 2.4139468729 1.3307818665 H 1.8782269087 0.6568630903 2.7257186671 C 0.8863908783 1.0114022758 2.4535210695 H 3.2261583268 -0.0266839349 1.4104043597 H -0.0269215724 -0.6621850321 3.485674378 C 2.3341110933 1.7842695546 0.6140970704 H 1.8218309279 -1.5650331445 2.343172022 H 3.9971348864 0.5749426147 -0.0377284835 C 0.1527078981 2.8310382876 0.9844888309 C 3.0279517719 0.4385470604 0.4453818563 N 0.9248383487 1.5645153513 1.0594390462 C -0.1252508706 -0.1170517385 2.5404151965 H 2.2842047424 2.3040568614 -0.3417503815 H -1.1328039026 0.2954006209 2.5044302554 C 1.2409733994 -1.9055600939 1.4854950589 H 0.9546307236 -2.9387090402 1.6955686936 H 3.0968000716 -2.2491292203 0.4116604957 N 0.0262412192 -1.0351161993 1.3762503664 N 2.1724630932 -0.4846225913 -0.3735842352 C 2.0909634743 -1.8669310493 0.2068833572 H -1.624920546 -2.2170484358 2.0640492214 C 2.6890437718 -0.5489857921 -1.77230434 C -1.2564681026 -1.7507911652 1.1440773958 H 1.633643721 -2.490334971 -0.5564339533 Fe 0.2476519352 0.1751380007 -0.3534355295 H -1.0875301627 -2.527196279 0.3964504456 C -2.2562219084 -0.7537305513 0.5940603944 N -1.7221633408 0.3017980972 -0.0624332855 H -4.0375030279 -1.7577740722 1.2359740386 C -3.6303183721 -0.9071250269 0.7037560106 C -2.520315491 1.2010319388 -0.6565513145 H -2.0131904714 1.9746188378 -1.2166715545 C -4.464944681 0.035681266 0.1059236429 C -3.9024146577 1.1052467567 -0.5841359082 H -5.5410272065 -0.0714694669 0.1710017911 H -4.5176983101 1.8452014557 -1.0786123512 H 2.0032968436 -1.1382447458 -2.3740797615 H 3.6871490111 -0.9975100914 -1.7807050269 H 2.7208363959 0.4611356359 -2.1749283324 H -0.8654180804 2.6475480889 1.3265618884 H 0.1244927563 3.1614157096 -0.0514360645 H 0.6138271681 3.5993903083 1.6130176855 O -0.1220341515 -1.3871875909 -1.4097854667 O 0.3931505455 1.2935991004 -1.5243167701 N -1.156309891 -1.5437640915 -2.2743134685 O -1.5258956994 -2.6967107225 -2.4072697753 O -1.6077306486 -0.5631570023 -2.831383605 48 8ax_bidentate_nitrate_t 1 5 -2386.3874189 0.4023877 0 B3LYP-D3/6-311++G** C 4.5298364457 -0.6962575403 -0.674320284 C 3.7446394504 -1.3733348339 0.2548013046 C 2.3932533297 -1.0591622447 0.3438929835 N 1.8145843498 -0.1388374286 -0.4430967304 C 2.5746282641 0.5198361134 -1.3330449615 C 3.9338899432 0.2684902824 -1.4803550142 C 1.4850806354 -1.6749714902 1.3712709222 N 0.1030094501 -1.7830819539 0.8540644394 C -0.8388888298 -2.0030110959 1.9800030042 C -2.275547214 -1.7960304697 1.5300982697 N -2.4271257112 -0.4994347897 0.8084728027 C -3.246151185 -0.6567989404 -0.4214290017 C -2.4885683969 -1.465713049 -1.4679143195 N -1.0613009859 -1.0055294184 -1.6364022767 Fe -0.434230712 0.220611212 0.0495945306 O -0.0846370473 0.8975499032 1.4762410209 C -0.019818841 -2.805224111 -0.2342646803 C -0.1301404642 -2.1720964744 -1.6254794577 C -0.9188701572 -0.269463857 -2.9219635532 O -1.9279978557 1.8407960484 -0.699024506 C -3.0081642172 0.5218954804 1.7195285744 H 2.0724845802 1.2726313901 -1.9236254246 H 4.5055664745 0.8254954412 -2.2114363146 H 5.5866777194 -0.9172553037 -0.7649583228 H 4.1707462148 -2.127474735 0.9053817991 H 1.8571333506 -2.6507379332 1.7023883341 H 1.4540465343 -1.0052667824 2.2339077431 H -0.7132034042 -3.0037398096 2.4101374372 H -0.5876481233 -1.2638193372 2.7400842139 H 0.8446349301 -3.4738599933 -0.21902621 H -0.8896072516 -3.4272350248 -0.0286127001 H -2.5991990869 -2.6101952561 0.8831714567 H -2.933782417 -1.8191358033 2.4019857122 H 0.8417514768 -1.8082081568 -1.9478554854 H -0.4585684563 -2.9285199396 -2.3484168767 H -2.4781397271 -2.5217843511 -1.2010697176 H -3.0091346839 -1.399151337 -2.4253709239 H -3.4675555671 0.3367287562 -0.7993894205 H -4.1986615 -1.1510485136 -0.1917261419 H -4.0135076517 0.2205274858 2.0330635773 H -2.3593878357 0.6224602462 2.5877796969 H -3.048388959 1.4808830957 1.2121890511 H -1.111944498 -0.9351552799 -3.7694407534 H -1.6331475465 0.551510899 -2.9407458006 H 0.0859162225 0.1392617939 -2.9961931204 N -0.9658649538 2.4901302385 -1.2201092807 O 0.1638673671 1.8758771644 -1.1172779457 O -1.0804274591 3.5497447027 -1.77060765 48 8eq_nitrate_rotated_above_pyridine_q 1 5 -2386.3889116 0.4029772 0 B3LYP-D3/6-311++G** C 0.1001069644 0.1992491887 -0.1443651565 C 0.0376080802 0.2113495016 1.248134905 C 1.2176379378 0.1100311804 1.9726554977 N 2.4118897301 0.0317554756 1.3488998084 C 2.4768774354 -0.0005087742 0.008371502 C 1.3361258868 0.0826926702 -0.7763257415 C 1.2547502007 -0.0430666415 3.4767435305 N 2.5451358556 0.4500328661 4.0350060437 C 2.9042447542 -0.2342706978 5.3143649167 C 4.3840296732 -0.0195023956 5.6463733655 N 5.2636777445 -0.2881269076 4.4608617246 C 6.2664691635 0.7822136851 4.2206594567 C 5.6007722644 2.1030833963 3.8315561782 N 4.6062527996 1.9223169988 2.7305777497 Fe 4.0640154816 -0.2605521214 2.635097889 O 3.3702736713 -2.0644746972 3.0785619696 N 2.7484777768 -2.8613576865 2.1772635536 O 3.2548418741 -2.9983409405 1.0823629115 C 2.5708949546 1.9440106947 4.1562775326 C 3.3170701231 2.6061080807 2.999625068 C 5.1710788074 2.3542537379 1.4304626426 O 5.2320351755 -0.5556666444 1.5582250492 C 5.9269662789 -1.6157577918 4.5659149736 O 1.7034773256 -3.358188049 2.5663192035 H 3.4700429204 -0.1169980604 -0.406923591 H 1.4179849692 0.045557592 -1.8546023215 H -0.8095921103 0.2670577386 -0.7290748247 H -0.9125600211 0.2767344846 1.7636055945 H 0.4020903033 0.4523163457 3.9506359675 H 1.1897205238 -1.1133722053 3.6870280309 H 2.275687266 0.1179133417 6.1401704562 H 2.7171609905 -1.2950398753 5.1599196465 H 1.5512552658 2.3347163303 4.2002729783 H 3.0367719923 2.2033346784 5.105561361 H 4.5616201069 0.9967120839 5.9963967481 H 4.6616005805 -0.6797266023 6.4714420208 H 2.7254516737 2.5398466234 2.0871145306 H 3.4717088532 3.6705384124 3.2168577079 H 5.1032666791 2.5493997928 4.6917991023 H 6.3719014393 2.8130651929 3.5226974652 H 6.8975743931 0.4334024716 3.4026673976 H 6.8988585942 0.9324398623 5.1038734453 H 6.6352133421 -1.6237197994 5.4010186054 H 5.1659594163 -2.3796329825 4.7082678817 H 6.4446302036 -1.8237547426 3.6307307214 H 5.3797710886 3.4297189636 1.4354248634 H 6.0827552466 1.7930561582 1.2367430136 H 4.4616483236 2.1249760668 0.6365706252 48 81-ab_t 1 3 -2386.388359 0.4036903 0 B3LYP-D3/6-311++G** N 2.3096835985 -0.2323383667 -0.416913345 C 2.8272262539 0.5018549226 0.7815943583 C 2.0030885539 1.7555142107 1.0306777972 N 0.5297386494 1.4946641016 0.966762482 C -0.0534375746 0.8454369666 2.1771020463 C 0.2788151966 -0.6396770004 2.2658981897 N 0.1926709459 -1.304991593 0.9277357636 C 2.4152905771 -1.7125696373 -0.2264540409 C 1.3184004361 -2.2757158118 0.7150284463 C -1.1481727968 -1.9143519365 0.6936042225 C -2.1513183816 -0.8798049988 0.2429909719 N -1.6464528708 0.1536813736 -0.4648981175 C -2.4685095631 1.0288911757 -1.0668621329 C -3.8460396705 0.9321233356 -0.9409642318 C -4.379348973 -0.1011792986 -0.1747047584 C -3.5211155772 -1.0217785155 0.4223051918 Fe 0.3264336525 0.1895536429 -0.616383143 C 3.0493031366 0.1658100247 -1.6483781705 C -0.1561758854 2.802041432 0.7634288097 H 2.8055228004 -0.165798741 1.6387971293 H 3.87481977 0.7745190156 0.6277878636 H 2.2708691466 2.2154325181 1.9881701508 H 2.2080260356 2.475723411 0.2393586825 H 0.2731890332 1.3626519875 3.0863724722 H -1.1323342746 0.9730822274 2.0995049677 H 1.2807734914 -0.7811822009 2.6603973603 H -0.401120424 -1.1201966345 2.9757373608 H 2.2943108443 -2.1577920332 -1.2088393773 H 3.4152560869 -1.9595237502 0.1444165544 H 0.9210449336 -3.1777838436 0.2555878691 H 1.7314272832 -2.5635822136 1.6832753554 H -1.5017100143 -2.4563465319 1.5761285087 H -1.979779537 1.7874141927 -1.6632264268 H -4.4817161568 1.6481878373 -1.4448202573 H -5.4516871137 -0.2001252267 -0.0560465915 H -3.9062921969 -1.8534466355 0.9989988896 H 3.0129877858 1.2480384021 -1.7491995929 H 2.5460913242 -0.2730097888 -2.5066672755 H 4.0866523707 -0.1780335104 -1.5912552691 H 0.1832342176 3.2339105838 -0.1744938346 H 0.0636215437 3.4757265466 1.5976905826 H -1.2302699806 2.642054046 0.7068306175 H -1.0472960123 -2.6253711985 -0.1294187205 O 0.4679849361 1.4194418667 -1.6664572734 O 0.2504433326 -1.3066233331 -1.8163030666 N -0.793612721 -1.5347201824 -2.6502557007 O -1.1837769348 -2.6916163673 -2.6711843683 O -1.2386282772 -0.6069874704 -3.2941599492 48 81-bc_t 1 3 -2386.3876433 0.4037019 0 B3LYP-D3/6-311++G** C 0.3248515934 0.0412542909 -0.2855883748 C 0.1399894306 0.0565287199 1.0948261569 C 1.2536054933 0.038591979 1.9234789892 N 2.5045638305 0.0403140985 1.4121675673 C 2.6881820681 -0.0026948545 0.0826403022 C 1.6183000908 0.0023138419 -0.7991918616 C 1.1703660116 -0.0819418743 3.4270176633 N 2.4130710159 0.4761338416 4.024783432 C 2.7700325034 -0.1606909713 5.3218741933 C 4.2551702324 0.0280993502 5.6364148857 N 5.1417613641 -0.2221898853 4.430606899 C 6.2222381127 0.8255434205 4.3121334761 C 5.9530320796 1.8322870717 3.1773081004 N 4.5057903157 1.888901228 2.8270374925 Fe 3.9805310711 -0.1157415332 2.7407790504 O 3.377573644 -1.8990269009 3.1088858757 N 2.829987922 -2.7365334712 2.1954350869 O 3.2927727725 -2.7605091617 1.0730939197 C 2.3438237363 1.9642757073 4.0351180743 C 3.7230409511 2.5938643215 3.8896465733 C 4.3359993473 2.5696421572 1.5183985628 O 5.1848628227 -0.4082661566 1.6857552456 C 5.7695315844 -1.5755033924 4.5383255086 O 1.9025721605 -3.4075920446 2.6183614282 H 3.7175200429 -0.0699147545 -0.2417541484 H 1.8024027305 -0.0394707547 -1.8645831232 H -0.5308638495 0.0444861834 -0.9500043249 H -0.8529518074 0.0611800952 1.5269623463 H 0.2760801053 0.4093521766 3.8229915539 H 1.1174224697 -1.1439724548 3.674382108 H 2.1628259752 0.2359772605 6.1436265528 H 2.557180893 -1.2213697678 5.2103712328 H 1.7289874744 2.259785527 3.1838441525 H 1.8437791905 2.3272540137 4.9395039778 H 4.442895901 1.032319169 6.0067424018 H 4.5398090826 -0.6551835177 6.4394839109 H 3.6274940262 3.6549803546 3.6429444686 H 4.2771114612 2.5437147042 4.8217527044 H 6.3161244263 2.8305808222 3.4458088973 H 6.4692877664 1.5041541102 2.2790716058 H 7.1621384568 0.3216869738 4.0954118091 H 6.3440250214 1.3196824392 5.277657006 H 6.4713607448 -1.5919921655 5.3775315808 H 4.9903364297 -2.3182994797 4.6832582217 H 6.2812557822 -1.7902188595 3.6025395597 H 4.7867034285 3.566637066 1.5453968603 H 4.8160604334 1.967603092 0.7500892906 H 3.2754826606 2.6592549845 1.2892991083 48 81-abc_nitrate_rotated_above_pyridine_q 1 5 -2386.3875926 0.4028402 0 B3LYP-D3/6-311++G** H 0.7135177745 1.8017572714 3.218486802 H 3.0546814434 2.3648485576 1.3707146718 H 1.9055442527 0.6099854845 2.7654597508 C 0.9451677568 1.032545873 2.4772575849 H 3.2773733654 -0.0912835253 1.4477381019 H -0.1206813028 -0.5957012576 3.4354004133 C 2.4696038593 1.7648778719 0.6634467287 H 1.7759130574 -1.5200890674 2.3238553509 H 4.0990332047 0.5118005239 0.0307687515 C 0.3584450901 2.9447150299 1.0552122188 C 3.1121961401 0.3891469203 0.4833873027 N 1.0590133746 1.6393652441 1.1174807163 C -0.1397746437 -0.0361098253 2.4932536738 H 2.4414630345 2.2877822747 -0.2930242745 H -1.116976764 0.4395533999 2.4135544582 C 1.2016578208 -1.8551783728 1.4603021881 H 0.8846697176 -2.8771736142 1.6798804418 H 3.0491762561 -2.320129679 0.4361490464 N -0.000484494 -0.9622230361 1.3292715241 N 2.2650164374 -0.4962941677 -0.3668848304 C 2.0800211628 -1.8636667104 0.2006039115 H -1.5962202784 -2.1973044307 2.0451789124 C 2.7908289101 -0.5575016581 -1.7565429886 C -1.2731401843 -1.7080671453 1.1201355221 H 1.6007737545 -2.4561017784 -0.5747551762 Fe 0.1974340568 0.2804737365 -0.4321241876 H -1.0952566461 -2.4689774399 0.3575566974 C -2.3395378285 -0.7733719558 0.5906744563 N -1.8891127206 0.3008585008 -0.0931854551 H -4.0419379188 -1.8871375884 1.2723877777 C -3.6983035291 -1.0213693854 0.7202003152 C -2.7535914545 1.1298507238 -0.7001570253 H -2.3070970265 1.9347961462 -1.2698025234 C -4.600981745 -0.1552045458 0.1057624712 C -4.1242823472 0.9346043152 -0.6189926243 H -5.666190708 -0.3373800165 0.183487417 H -4.7970900432 1.6145503757 -1.1245917948 H 2.0871971899 -1.1075175025 -2.3764793731 H 3.7736882728 -1.0402920342 -1.7756726233 H 2.8653232261 0.4570752083 -2.145304587 H -0.6794505946 2.8063618212 1.3602112083 H 0.3728294776 3.3051554212 0.0287308608 H 0.8354540022 3.6743055342 1.7182652963 O -0.1371533207 -1.3646664375 -1.5263899099 O 0.3137301469 1.4484317875 -1.5431672343 N -1.220501427 -1.5176654532 -2.3204829817 O -1.8421783142 -2.5554720183 -2.150738389 O -1.4902404939 -0.6312293761 -3.1051715936 48 81-a_t 1 3 -2386.3849131 0.4034194 0 B3LYP-D3/6-311++G** C 0.0943099119 0.0378767888 -0.0148913753 C 0.0431873522 0.0306568862 1.3779783663 C 1.2310300277 0.0352238387 2.0951094179 N 2.4259789021 0.0676029932 1.4618082709 C 2.4822760928 0.0522425857 0.1219419853 C 1.3312512167 0.0472335646 -0.6527422686 C 1.2999376485 -0.0558129398 3.605046206 N 2.5437688338 0.6292859974 4.0534194272 C 3.0150944781 0.2544231317 5.4270207332 C 4.2349805613 -0.6853756186 5.4100399126 N 5.1852750689 -0.4719747574 4.2623295078 C 6.0857328238 0.7129193768 4.370789986 C 5.36484021 2.0025575163 4.0225037729 N 4.5856810473 1.8372816163 2.7508495237 Fe 4.0071762679 -0.167390756 2.6595248953 O 3.3360449009 -1.9204728252 3.0510070081 N 2.7548958187 -2.7666357907 2.1636557615 O 3.0944897412 -2.7161645926 0.998498925 C 2.3976065134 2.1152630819 3.8714949145 C 3.3427031922 2.6458641998 2.7887522571 C 5.4107319272 2.2378997009 1.5812639338 O 5.1259597308 -0.5175688897 1.539627225 C 6.0352780148 -1.6948576599 4.1239572671 O 1.9307024541 -3.5173771654 2.6548506939 H 3.4770908493 0.0113494602 -0.3012593552 H 1.4106904654 0.0315053206 -1.7317014786 H -0.8218846452 0.0254353886 -0.59293345 H -0.9037821798 0.0063695786 1.9027253326 H 0.4120243079 0.3826639259 4.0715106075 H 1.361633676 -1.1073639813 3.8884567119 H 3.2497286007 1.1683893879 5.9689002107 H 2.2126255405 -0.2365120849 5.9829058053 H 1.3707158649 2.3569857857 3.594406459 H 2.5779484252 2.6097468828 4.8247251795 H 4.7775360342 -0.6041759216 6.3580604205 H 3.8869742958 -1.7087364701 5.3033297462 H 2.882327571 2.5676504797 1.8057105514 H 3.5732207138 3.7026426512 2.9678488361 H 4.6856411255 2.2873949227 4.8211217864 H 6.0841007994 2.8195348904 3.9171459854 H 6.8920342851 0.5446653849 3.6576109255 H 6.5281063557 0.7727378342 5.3709226992 H 6.6676051545 -1.8087601552 5.0097731414 H 5.3909134416 -2.5605818938 4.0057911714 H 6.6436283125 -1.5916100379 3.2287552221 H 5.6462900475 3.3056893091 1.6336387775 H 6.3229855357 1.6473664078 1.563909407 H 4.8598355338 2.0231820217 0.66826482 48 8CHOH_equatorial_methylenic_site_q 1 5 -2386.4497378 0.4010577 0 B3LYP-D3/6-311++G** C -3.6985626156 -0.8866143058 -0.3462911847 C -2.3311175872 -0.6829039473 -0.4636938154 N -1.7134100756 0.3640935718 0.114311474 C -2.4398083284 1.2627156256 0.7951988423 C -3.8143866246 1.1303084991 0.9574858065 C -4.4510948815 0.0324547572 0.3848614474 C -1.4427589043 -1.5313715485 -1.3638986984 N -0.1129635319 -1.7247168014 -0.6940003477 C -0.2120077856 -2.6141451048 0.4995889265 C -0.222592637 -1.8537530361 1.8389984412 N 0.7779142308 -0.7581874341 1.8870656412 C 0.5021600689 0.1672781793 3.0087326023 Fe 0.4738192837 0.3135497337 -0.0351942334 O 0.5296028601 2.4139548992 0.0556040944 N 2.4703651298 -0.5230842454 -0.4265023348 C 3.2060528876 0.3934155001 -1.3322840084 C 0.9651702078 -2.1258530281 -1.6351658905 C 2.3493304627 -1.8899501144 -1.0209586692 C 3.0771566873 -0.537398494 0.9299490256 C 2.1828109476 -1.2609805845 1.9397363831 H -1.8889891296 2.1020763871 1.2045627558 H -4.367552505 1.8751503617 1.5149530057 H -5.5207893851 -0.1011577505 0.4941172962 H -4.1657894719 -1.7350455621 -0.8310201007 H -1.9061189041 -2.5037848769 -1.5621320785 O -1.3128508663 -0.9126771993 -2.6112191671 H 0.8696795546 -3.1758446306 -1.9390900504 H 0.8527722655 -1.5155456229 -2.5281236509 H -1.1173377181 -3.2281285318 0.4470820808 H 0.6211144444 -3.3161821342 0.4741847603 H 2.560988377 -2.632863027 -0.2528850741 H 3.1079663139 -2.0311109584 -1.7953724139 H -1.1987797135 -1.3951101956 1.9916879837 H -0.0694223184 -2.5696548876 2.657419375 H 2.1833544724 -2.3338432771 1.7496340305 H 2.5971812962 -1.1320254634 2.9435761851 H 3.2007258365 0.505654224 1.2321915829 H 4.0737877472 -0.9970718228 0.9170556443 N 0.3269661499 2.5846330369 -1.2172177228 H 4.2452057082 0.0720506694 -1.4644225862 H 2.7020067756 0.4218330645 -2.2970313508 H 3.1915840577 1.4012926531 -0.9155193274 H 0.5427673337 -0.3443208489 3.9779045081 H 1.2357427111 0.9739116364 2.9975937679 H -0.4873062467 0.607128823 2.8800154822 O 0.3067483588 1.4857140605 -1.8924328241 O 0.166742969 3.6647127859 -1.7080399234 H -1.0539939077 0.0185659649 -2.5049786902 48 8CHOH_equatorial_methylenic_site_s 1 1 -2386.4464047 0.4049652 0 B3LYP-D3/6-311++G** C -3.6825784692 -0.4806209909 -0.1801793551 C -2.3015423335 -0.4869340935 -0.3035779086 N -1.5243278031 0.4872672687 0.2208753924 C -2.1156100385 1.5274407937 0.8318051657 C -3.4946755441 1.6082994645 0.9866513452 C -4.2912662685 0.5817502199 0.4869428355 C -1.5504804732 -1.4919939499 -1.1581825666 N -0.1788211348 -1.679818332 -0.5382118542 C -0.2628500209 -2.5249541269 0.7027747941 C -0.2425387877 -1.6702363051 1.9752202953 N 0.7385251652 -0.5593522707 1.8345782987 C 0.5149010504 0.4798703193 2.8689481507 Fe 0.4198927117 0.1631933095 -0.0534510507 O 0.8547702215 2.1245579666 0.0349413586 N 2.3350833264 -0.4629524376 -0.4620056293 C 3.0658761853 0.3786667725 -1.4443099262 C 0.8440839969 -2.1793408908 -1.5035585276 C 2.2432245158 -1.8781520734 -0.9672048414 C 3.0105648192 -0.3857666868 0.8623202106 C 2.1528853595 -1.0566443487 1.9243615896 H -1.4493506594 2.3024170089 1.189744396 H -3.9287767167 2.4643134494 1.4871161182 H -5.3682046931 0.614528822 0.5989392137 H -4.2683017171 -1.280269778 -0.6165531249 H -2.0683662964 -2.4543609987 -1.2030318824 O -1.4745836766 -1.0385354713 -2.4755070302 H 0.7270351529 -3.2517939199 -1.6974610287 H 0.6827698104 -1.6542947706 -2.4408217028 H -1.1673843442 -3.1397335405 0.6880965639 H 0.5757855048 -3.2201422684 0.6974142996 H 2.5042150526 -2.5628207981 -0.1615575029 H 2.9780447775 -2.0453203574 -1.7581253688 H -1.2184188139 -1.2165234481 2.1392643394 H -0.0188074698 -2.2967964404 2.8470935343 H 2.1559584862 -2.1382006459 1.7952974882 H 2.5629069819 -0.8637504053 2.9188250564 H 3.1273495187 0.6748746358 1.0922857971 H 4.0100019254 -0.8379702498 0.8330076298 N 0.5594405402 2.2950275048 -1.2115267535 H 4.0970759804 0.0298250505 -1.5642033842 H 2.5515399599 0.3405442607 -2.4022344892 H 3.0780536211 1.4096064437 -1.0939264647 H 0.6771890263 0.077714128 3.8750796772 H 1.2000094574 1.3087679376 2.6919629127 H -0.5038085871 0.8528178599 2.7977707655 O 0.2487327721 1.1719512103 -1.7862013022 O 0.5780116152 3.350700249 -1.7746770574 H -1.1818893705 -0.1124548844 -2.4922122088 48 8CHOH_equatorial_methylenic_site_t 1 3 -2386.4333727 0.4031027 0 B3LYP-D3/6-311++G** C -3.6712007588 -0.7022689521 -0.0729675282 C -2.31039573 -0.5931386637 -0.3056952421 N -1.5965731691 0.480064234 0.0996650642 C -2.2193675945 1.4909973193 0.7236124229 C -3.5832345446 1.4530624025 0.9937816236 C -4.3169972084 0.3386119987 0.5973507512 C -1.5043112985 -1.5596962816 -1.1505091614 N -0.1201276971 -1.6685944389 -0.5271103933 C -0.1445738633 -2.5104809283 0.720808118 C -0.1347708888 -1.6775468732 2.0105512191 N 0.8281699474 -0.5616026622 1.9331401128 C 0.5774676719 0.4638295923 2.963423893 Fe 0.4062548816 0.2412540016 -0.1302536892 O 0.8201541215 2.1568588755 0.0047994054 N 2.3751749397 -0.3784897617 -0.5111222138 C 3.0689058067 0.4859396927 -1.5002128003 C 0.912364078 -2.1415693093 -1.5050682557 C 2.311932988 -1.8003829471 -0.9945805828 C 3.0372236289 -0.2652185051 0.8227304279 C 2.2515088672 -0.9856192647 1.9226648063 H -1.592514738 2.3309922043 0.9985219482 H -4.0547041436 2.2857627681 1.4995350581 H -5.3806821557 0.2828149505 0.7953473046 H -4.2163095881 -1.5708005311 -0.4210158143 H -1.9640200326 -2.5500982386 -1.2008882136 O -1.441066098 -1.0947944729 -2.466295509 H 0.8167858523 -3.2165533202 -1.6943978533 H 0.7252176082 -1.6237614607 -2.4421260362 H -1.0242394866 -3.1605760305 0.7189053029 H 0.7196413416 -3.1726500329 0.6938717878 H 2.6029847021 -2.4660848809 -0.1840027623 H 3.036003724 -1.9592009579 -1.7969918597 H -1.1193095336 -1.2355174216 2.1671143572 H 0.0626633502 -2.341874421 2.8634275047 H 2.3050053563 -2.0664633245 1.7902560912 H 2.7245222405 -0.7778690226 2.8875874429 H 3.0895274212 0.8013588279 1.0487574006 H 4.0623822759 -0.6535717813 0.7798950085 N 0.5385829493 2.5702219305 -1.2134754719 H 4.1068895884 0.1658256447 -1.6412540273 H 2.5353334886 0.4430058564 -2.4481784335 H 3.0535047581 1.5139296571 -1.1424334992 H 0.7290477558 0.0723066598 3.9772770354 H 1.246887126 1.3084548313 2.7982351878 H -0.4469253064 0.8263634243 2.8736150965 O 0.204712096 1.6436118897 -2.0127435133 O 0.6122497176 3.7342569109 -1.5038480394 H -1.2304772303 -0.1469236771 -2.4793642654 48 8CHOH_axial_methylenic_site_q 1 5 -2386.4515047 0.4007237 0 B3LYP-D3/6-311++G** C -0.1808061064 0.5631915155 0.0895712668 C -0.182080833 0.5647814725 1.4850316814 C 0.9845818254 0.2100842364 2.1467968789 N 2.1067860053 -0.1231155762 1.4837299041 C 2.1016826473 -0.1456354269 0.1425572595 C 0.9737235649 0.1940544447 -0.5948535505 C 1.0783534191 0.0718301009 3.6615856241 N 2.3958334978 0.5437376871 4.1349970213 C 2.7856986069 -0.0521617347 5.4359405186 C 4.2904513661 0.0821218872 5.6959192234 N 5.1036895817 -0.3859122658 4.5350189979 C 6.1768554765 0.572414986 4.1545017302 C 5.6046930641 1.9021806987 3.6599873814 N 4.5645129926 1.6967690334 2.61187281 Fe 3.8567402782 -0.4173952662 2.7079606691 O 3.6418873773 -2.5915390448 2.6707700068 N 4.4519463936 -2.677980096 1.6776198026 O 4.9443351031 -1.5300459889 1.2991978929 C 2.5485034229 2.0290692184 4.0770113811 C 3.3444163721 2.5047116212 2.8510873142 C 5.1170811967 1.9407245148 1.2612664007 C 5.6728205883 -1.7327377236 4.7883076363 O 4.7374467611 -3.7097215565 1.1386836407 H 3.0311197643 -0.4485825034 -0.3265326846 H 1.0046098942 0.1646591593 -1.6763274321 H -1.0766091888 0.8383442747 -0.454530486 H -1.0619776835 0.8284207878 2.0548659369 O -0.0193017343 0.7329521062 4.2487782922 H 1.0485504726 -1.0020424064 3.8792331804 H 2.2370486733 0.3936390208 6.2757901263 H 2.5286673999 -1.1131061606 5.3878355336 H 1.5659853681 2.5049936723 4.0715637162 H 3.0326073045 2.3585993205 4.9955119684 H 4.5424835558 1.1177556936 5.9198335323 H 4.5447448257 -0.4916722385 6.5913289366 H 2.726149552 2.4147546465 1.9578910725 H 3.5859648189 3.5691820441 2.9720492695 H 5.1704184489 2.4624982965 4.4872989201 H 6.4206678628 2.51952907 3.273247777 H 6.7477568724 0.0995280738 3.3516751799 H 6.86569972 0.7502189278 4.9903865624 H 6.379505478 -1.7115290004 5.6256004212 H 4.8658003523 -2.4317876712 5.0010582526 H 6.1879045581 -2.0793425071 3.8924773629 H 5.4267524802 2.9848077947 1.1306325606 H 5.9729531446 1.2848999122 1.100319297 H 4.3624831121 1.6975540536 0.5128010661 H -0.2677206535 0.3027068959 5.0732651465 48 8CHOH_axial_methylenic_site_s 1 1 -2386.4398407 0.406314 0 error! C -0.0623184107 0.4755651625 0.0253386814 C -0.1120554672 0.4998925529 1.4195475967 C 1.0476008542 0.2284214304 2.1271652934 N 2.2237742541 -0.0352295197 1.5136575794 C 2.2610393473 -0.0884406397 0.1726104705 C 1.1373254519 0.1624000146 -0.6064711852 C 1.0921881363 0.0888135139 3.6417865992 N 2.4337238089 0.5507123566 4.134678454 C 2.8087700519 -0.0684320176 5.4437562531 C 4.3207197854 0.0387351687 5.6755919729 N 5.0962911908 -0.3935773281 4.4635339651 C 6.1761221584 0.5660355905 4.1006309929 C 5.5937112131 1.9018330749 3.6477863313 N 4.5087418109 1.7069633032 2.6265932828 Fe 3.752711974 -0.2756524081 2.7985542324 O 3.3536372282 -2.4324791833 2.777205606 N 4.2296167303 -2.6569008969 1.8532184356 O 4.8756911811 -1.6033082583 1.464725678 C 2.5574013336 2.0533213364 4.1371434243 C 3.3232249778 2.5636396187 2.9110916081 C 5.0374591037 1.9557952882 1.2640832414 C 5.6606509538 -1.7527302046 4.6600637994 O 4.4333889873 -3.7499643127 1.3997347445 H 3.2203528432 -0.3479674841 -0.2581579839 H 1.2091086245 0.1085626443 -1.6850982767 H -0.9523924684 0.6843891283 -0.5558460401 H -1.0253513303 0.7166976688 1.9564233326 O 0.0091487219 0.7639440522 4.2223183325 H 1.0586207967 -0.9838310679 3.8610111583 H 2.2657679195 0.386722268 6.2798254727 H 2.5307907632 -1.1223164325 5.3806124938 H 1.5651490467 2.5039673237 4.1740745259 H 3.0626197753 2.3468371796 5.0557948777 H 4.5936778133 1.0612664701 5.9329759428 H 4.5940100122 -0.5755040807 6.5371261176 H 2.6837171876 2.5238939274 2.0306230644 H 3.613829009 3.6104110888 3.0624844189 H 5.1829842505 2.4487692666 4.4955570106 H 6.3888834118 2.528697344 3.2361608214 H 6.7308066701 0.1075038099 3.2800529434 H 6.8732920395 0.7218134959 4.9339766084 H 6.3865540672 -1.76165838 5.4806931731 H 4.8505962882 -2.4480155951 4.872239643 H 6.1486978878 -2.0685635458 3.7392011246 H 5.3888909209 2.9880216767 1.1558725844 H 5.8602206095 1.2667309185 1.0729419702 H 4.2536075158 1.7650226982 0.5337290514 H -0.3015820309 0.2955999825 5.0039955754 48 8CHOH_axial_methylenic_site_t 1 3 -2386.4329906 0.4038064 0 B3LYP-D3/6-311++G** C -0.0682270656 0.4879513121 0.0312846331 C -0.1041680375 0.5117337818 1.4248730483 C 1.0606165581 0.2348777033 2.1277487557 N 2.2220894085 -0.0384136742 1.5006521827 C 2.2472504669 -0.0942844886 0.159542482 C 1.1225159776 0.1662373086 -0.6130588315 C 1.0943952296 0.1039081116 3.6483845532 N 2.3757355214 0.5880487937 4.1855633929 C 2.7975387807 -0.0704182304 5.4407830615 C 4.3145036539 0.0270684789 5.6564884324 N 5.1055142931 -0.4077138138 4.4585675693 C 6.1815287836 0.561129327 4.1064087918 C 5.5845815209 1.8883980217 3.6528339118 N 4.4982639951 1.6718122191 2.635396659 Fe 3.8707984877 -0.2921180265 2.7358935797 O 3.4451578172 -2.2322756607 2.773991748 N 4.2674297451 -2.6278063624 1.8405542681 O 4.976582655 -1.6790769462 1.3533531167 C 2.5345136597 2.0646434417 4.155297695 C 3.3116357573 2.5338865827 2.9156291373 C 5.0254215591 1.9437673145 1.2729795872 C 5.6781464811 -1.7612439813 4.6694761071 O 4.3384380632 -3.7756408645 1.4978378216 H 3.1991185593 -0.3632885869 -0.2832565025 H 1.185345596 0.1119659674 -1.6922024156 H -0.9627506207 0.7038410561 -0.540611976 H -1.0122465553 0.7333440357 1.9676213595 O -0.0404126249 0.7516539568 4.1826565929 H 1.0674332857 -0.9708029048 3.8603160963 H 2.2910979735 0.3432041266 6.3227425211 H 2.5210826418 -1.1234222044 5.3545615408 H 1.5571462444 2.5521280265 4.1714870757 H 3.0419739456 2.376588581 5.0679462464 H 4.5898443782 1.0481316253 5.9168300969 H 4.5846131391 -0.5876883565 6.5186544988 H 2.6704241821 2.4790066157 2.0375749038 H 3.6131923393 3.5811659141 3.037988711 H 5.1668011923 2.4308283082 4.4990883059 H 6.369514364 2.525043664 3.2375244931 H 6.7543545271 0.1116635265 3.2925367233 H 6.8677824154 0.7220282461 4.9476144553 H 6.3949056607 -1.7597489969 5.4979239311 H 4.871233764 -2.4611700738 4.8770028704 H 6.1807240896 -2.080657941 3.7569508516 H 5.346717313 2.9861672593 1.1728908141 H 5.8691794921 1.2812816421 1.0784173308 H 4.2488058017 1.7384664812 0.5384110649 H -0.3147274154 0.3222076835 4.9994637072 48 8PyNOX_equatorial_O_q 1 5 -2386.3926936 0.4007207 0 B3LYP-D3/6-311++G** C -3.6653652081 -2.6711791296 -0.1423493065 C -2.6272200237 -1.7494147471 -0.2194048266 N -2.6924100329 -0.6264051205 0.5587966445 C -3.751514898 -0.3991158403 1.3798162156 C -4.7939844816 -1.2992459501 1.4592994476 C -4.7574314254 -2.4606568391 0.6912941683 C -1.4798813967 -1.9029303448 -1.1807633649 N -0.1332672238 -1.8850207636 -0.5620911508 C 0.0157639461 -2.8186264664 0.5880385197 C -0.0135357752 -2.0805729639 1.9384845093 N 0.8483166422 -0.8768416908 1.9428231139 C 0.5408605878 0.0037773243 3.0912132059 Fe 0.2608642804 0.2186064839 0.0751181448 O -1.740783121 0.2799773425 0.5430589056 O 0.7301613259 2.2726281893 0.2387593148 N 2.3522180197 -0.3722325285 -0.4742275204 C 2.9797466298 0.615320308 -1.3859972861 C 0.902922657 -2.0608659284 -1.6138570832 C 2.3060866787 -1.7208948537 -1.104163514 C 3.0332715578 -0.3589664885 0.846493361 C 2.2995518507 -1.2088213271 1.8858258323 H -3.6893533566 0.5276524693 1.9315528789 H -5.622239304 -1.0807709396 2.1205275291 H -5.5621914272 -3.182860259 0.7375527594 H -3.6071702098 -3.558290682 -0.7603099561 H -1.6387950467 -2.8341075463 -1.7383306831 H -1.5174668169 -1.0716335453 -1.8924121029 H 0.8936277737 -3.083219305 -2.016489068 H 0.6452522972 -1.3782621224 -2.4268990834 H -0.772517836 -3.5774536915 0.5822184111 H 0.9526054651 -3.3634652283 0.4784598174 H 2.644844192 -2.4709360014 -0.3904654867 H 3.0017513564 -1.7725328737 -1.9463144165 H -1.0278544486 -1.7417174122 2.1492829577 H 0.2648459635 -2.7804571548 2.7384279404 H 2.4166109808 -2.2693295005 1.6621802045 H 2.7657355181 -1.0554955469 2.8636555722 H 3.0495139486 0.6830281733 1.1740226619 H 4.0743792065 -0.6977835137 0.7614771241 N 0.4189651971 2.5257317465 -0.9959473914 H 4.0245840577 0.3544663323 -1.5904556288 H 2.4186883716 0.6508970854 -2.3184091429 H 2.9403066239 1.6013294016 -0.9254444319 H 0.6984184224 -0.5057893661 4.050201524 H 1.1781411216 0.8869088422 3.0425764735 H -0.4945902545 0.3372184156 3.0169257561 O 0.0496130886 1.48679304 -1.6626986244 O 0.4914575259 3.624207517 -1.4721169254 48 8PyNOX_equatorial_O_s 1 1 -2386.3809649 0.4038645 0 error! C -3.6625866392 -2.5126239487 -0.2007476856 C -2.5496852799 -1.677445052 -0.1969235055 N -2.5543935418 -0.5795188901 0.6218329701 C -3.6428537093 -0.2910746547 1.3896831206 C -4.759434637 -1.098441188 1.3803579559 C -4.7774044304 -2.2403480137 0.5814665283 C -1.4068327542 -1.8834623904 -1.1531462907 N -0.0519548697 -1.8932231843 -0.5415451455 C 0.0788811245 -2.8740051105 0.5887335962 C 0.048141192 -2.1473947517 1.9399983246 N 0.8604037124 -0.9024063523 1.8802937782 C 0.5243224996 0.010519945 3.001874526 Fe 0.3421740976 -0.0464871629 0.1060669053 O -1.5333474869 0.2379317108 0.7299503307 O 0.5843832747 1.9272451022 0.3548909708 N 2.2872494519 -0.3512434749 -0.4551659489 C 2.8378225451 0.6795218417 -1.3742033646 C 0.9679591913 -2.1022113613 -1.6130790304 C 2.3500193318 -1.6995929417 -1.1095559372 C 3.0250336931 -0.312990397 0.8390409969 C 2.3299526506 -1.1923082143 1.8705799471 H -3.534383342 0.6069643371 1.9801613276 H -5.6020774429 -0.82705791 2.0027528463 H -5.6385636984 -2.8952458694 0.5634600169 H -3.6448264748 -3.3802824908 -0.8485049912 H -1.5871664222 -2.8222628318 -1.6885424892 H -1.41674592 -1.0670080803 -1.8809386035 H 0.9685247221 -3.1400079282 -1.968989866 H 0.6838573839 -1.4566083493 -2.4453234674 H -0.7169716867 -3.6219905581 0.5480754549 H 1.0153295118 -3.4164092038 0.4672617002 H 2.7319798964 -2.4329621697 -0.4003103248 H 3.0536469186 -1.6877512993 -1.9453717141 H -0.9699586128 -1.8498977008 2.1848345753 H 0.3930033036 -2.8179715664 2.7369841007 H 2.4843888298 -2.2476155555 1.6465491548 H 2.761043983 -1.0229357922 2.8606480455 H 3.0124272137 0.7272201029 1.1683989664 H 4.0719841739 -0.6174379474 0.7150890824 N 0.1391145301 2.167115982 -0.834043573 H 3.8922256132 0.4794039027 -1.5931888815 H 2.2624259247 0.6791092155 -2.2978928975 H 2.7489837996 1.6589602246 -0.90831656 H 0.7092186162 -0.4676433585 3.9706018594 H 1.1331099641 0.9100159307 2.9154700599 H -0.5190763983 0.3049720515 2.9156777924 O -0.1101039208 1.0742140095 -1.485396595 O -0.0077028819 3.2653143435 -1.2906100618 48 8PyNOX_equatorial_O_t 1 3 -2386.3724768 0.4026656 0 B3LYP-D3/6-311++G** C -3.6082340793 -2.6528347674 -0.0574870516 C -2.5858181503 -1.7266782441 -0.2224620695 N -2.6441616866 -0.5502245063 0.4738292134 C -3.6898621957 -0.2735069483 1.2960834303 C -4.7196556968 -1.1771022311 1.462465298 C -4.6853375196 -2.3925301326 0.7827484802 C -1.4525977803 -1.92197895 -1.1901925189 N -0.0951878339 -1.8735668421 -0.5703130956 C 0.0476349278 -2.8482599033 0.5676996453 C -0.0102533874 -2.1402386426 1.9268324767 N 0.8244738389 -0.9224394029 1.9287760516 C 0.4756071883 -0.0047085779 3.0322816625 Fe 0.2594025929 0.0357853572 0.0104271082 O -1.7056875647 0.3659961757 0.3652878549 O 0.6091447406 1.9287366514 0.3568186078 N 2.3177721171 -0.3717422348 -0.4882711228 C 2.9231206348 0.6387378555 -1.3904758317 C 0.9387456812 -2.0888620628 -1.6339733021 C 2.3318964954 -1.7242948038 -1.1217675161 C 2.9894337145 -0.3330092963 0.8397895799 C 2.2824026455 -1.2046849144 1.8820656895 H -3.6283140788 0.6926253613 1.7760263571 H -5.5375652206 -0.9188143404 2.1223044913 H -5.4808906937 -3.1169356753 0.8990241981 H -3.5540532078 -3.5811299384 -0.6123384642 H -1.6008083828 -2.8797430295 -1.7001775898 H -1.4901041062 -1.1234025939 -1.9367658126 H 0.9169670756 -3.1226262577 -2.0006243134 H 0.6760573934 -1.4286737647 -2.4630972907 H -0.7307435841 -3.6136919078 0.5156223606 H 0.9955275233 -3.3709405392 0.4538179293 H 2.6846852716 -2.4632146345 -0.4033594794 H 3.0363333636 -1.7527730991 -1.9572220745 H -1.0329018722 -1.8245304864 2.1355110033 H 0.2784567982 -2.845667385 2.7186987459 H 2.4379715074 -2.2623805476 1.6675839817 H 2.7402118205 -1.0261367613 2.8599314198 H 2.961175452 0.7098018622 1.160435242 H 4.0416471842 -0.6345522113 0.7582655784 N 0.3311419403 2.4150722988 -0.8297135271 H 3.9790954312 0.4131512947 -1.5785047294 H 2.3736873891 0.6577909746 -2.3297798537 H 2.8426505379 1.6205686871 -0.927862411 H 0.6392173138 -0.4651784725 4.0147229544 H 1.0804494265 0.8976046703 2.945810606 H -0.5681983497 0.2932755472 2.9308744519 O 0.031925886 1.5258207922 -1.6870746474 O 0.385076499 3.5947295774 -1.0533337168 48 8PyOH_q 1 5 -2386.4681851 0.4015456 0 B3LYP-D3/6-311++G** C -0.1719092922 0.6576795058 0.0891160677 C -0.1658333088 0.6165864941 1.49353553 C 0.9841654303 0.2085454902 2.1327958257 N 2.1090249031 -0.136229509 1.4497143277 C 2.0925048969 -0.1114710134 0.1076175901 C 0.9559588575 0.292986519 -0.6135413406 C 1.0797030687 0.0661932666 3.6372922799 N 2.3945005121 0.5296251319 4.132868252 C 2.7707769468 -0.0707807548 5.4365922866 C 4.2709299847 0.0845279459 5.7168105983 N 5.107540725 -0.3650299704 4.5614225073 C 6.1701661923 0.6105254063 4.196127243 C 5.5867677071 1.9320561289 3.6937518834 N 4.5592898715 1.7096199629 2.6356269153 Fe 3.8445782035 -0.4018513598 2.7512328211 O 3.6556500955 -2.6026155281 2.7782852391 N 4.3783547399 -2.72206362 1.736718533 O 4.8468950708 -1.5697222809 1.2876016389 C 2.5363724764 2.014071666 4.0901090457 C 3.3255830803 2.5024835132 2.8634717113 C 5.1190595415 1.9620201254 1.2881078713 C 5.6989748013 -1.7009641095 4.8231453925 O 4.6272335268 -3.7579028262 1.1949369074 O 3.1795259811 -0.4499452208 -0.5823929565 H 0.9994223668 0.2965597522 -1.6940645014 H -1.062939093 0.9723035451 -0.441179784 H -1.0426373764 0.8924637665 2.0647917752 H 0.250673148 0.5888781578 4.1275743064 H 0.9927522634 -0.9970155737 3.8791522833 H 2.1971754699 0.3588919522 6.2682079715 H 2.5267389576 -1.133348687 5.3775858539 H 1.5516370728 2.4908107673 4.0839720638 H 3.0241688487 2.3418465514 5.0073933478 H 4.5086542696 1.1212616913 5.9522789275 H 4.5229472743 -0.4925809263 6.6102855161 H 2.7114151784 2.3975007622 1.9693726206 H 3.5524290937 3.5703180398 2.9810428465 H 5.1395737997 2.4890275404 4.516364854 H 6.3985308165 2.5579729412 3.3122501292 H 6.758020624 0.1466750391 3.4000052014 H 6.8462304792 0.7969808102 5.0402475642 H 6.4036935076 -1.6632593799 5.6614589147 H 4.9033627021 -2.411338163 5.0399155878 H 6.2227343826 -2.0457660745 3.9312723821 H 5.3987049602 3.0140971342 1.1560306041 H 5.9997862058 1.3352930326 1.1437148971 H 4.3850708779 1.687586677 0.5304981255 H 3.8607351583 -0.8802563195 -0.0186276574 48 8PyOH_s 1 1 -2386.4618789 0.4052958 0 B3LYP-D3/6-311++G** C -0.0461824673 0.5361527542 0.0358280808 C -0.0928920371 0.5209836777 1.4381676297 C 1.0605477055 0.2187504957 2.1288276096 N 2.2466653611 -0.0292496313 1.505814967 C 2.2694002631 -0.0587956111 0.1629468649 C 1.134929245 0.2364328722 -0.6094308597 C 1.1143210959 0.0646652973 3.6279417859 N 2.4352078495 0.5237687917 4.1359931717 C 2.8015185223 -0.1052825012 5.43638962 C 4.3062636826 0.0267634019 5.6631314387 N 5.0629890484 -0.394886818 4.4324551738 C 6.1453459988 0.5624021807 4.0746401266 C 5.5523566605 1.8932937808 3.6402849336 N 4.4595028964 1.6734341487 2.6331018837 Fe 3.7528771897 -0.2436306632 2.847007579 O 3.3272121961 -2.2096927037 2.9051820322 N 4.195651924 -2.4889867216 2.0037466244 O 4.8420804473 -1.4147525012 1.608747743 C 2.5382919814 2.0220230326 4.1575229187 C 3.2792211945 2.5363390572 2.9204340225 C 4.9848013171 1.9426704547 1.2713236558 C 5.6490853183 -1.7445272268 4.6436711999 O 4.4116873543 -3.582607191 1.5735381118 O 3.4025499364 -0.351794188 -0.4784594198 H 1.2213157221 0.2066492278 -1.6870244846 H -0.9356810991 0.7678765044 -0.5375138209 H -1.0120265773 0.7267731452 1.9711009929 H 0.2854195677 0.5829380948 4.1201707044 H 1.0326055422 -1.0014726198 3.8552294297 H 2.2429489279 0.329452476 6.2737197646 H 2.5363492323 -1.1607458126 5.3617682781 H 1.543715514 2.472006901 4.208106871 H 3.0577014043 2.3179457191 5.0676679251 H 4.5686153856 1.053829026 5.9137405146 H 4.6028527873 -0.5825129807 6.5200951504 H 2.628690709 2.4911494745 2.0486797449 H 3.5738122372 3.5832460723 3.0620124243 H 5.1450830584 2.430953718 4.4953184693 H 6.333363284 2.5324061392 3.2212433536 H 6.6953721288 0.1110312101 3.2469190434 H 6.8461790712 0.7075361313 4.9064694752 H 6.3796624929 -1.7254834246 5.459138938 H 4.8551344264 -2.4496342749 4.8809211255 H 6.1463361676 -2.0686802277 3.7308331339 H 5.3267257582 2.9794458456 1.1795706675 H 5.8194368322 1.2693387528 1.07565162 H 4.211701921 1.7541438661 0.5319490553 H 4.0659478223 -0.7284191524 0.1359147297 48 8PyNOX_axial_O_q 1 5 -2386.390903 0.4007076 0 B3LYP-D3/6-311++G** C -3.5937179094 -0.8845145134 -0.5921573032 C -2.3075387958 -0.7308273591 -1.0833443681 N -1.8638291087 0.5253907624 -1.3858214929 C -2.6435971123 1.6168118681 -1.2276284499 C -3.9351011506 1.4854599321 -0.7508441378 C -4.4212424295 0.224130034 -0.4215208666 C -1.3624566513 -1.8520173954 -1.4039704197 N -0.0684985593 -1.8050906672 -0.6689651411 C -0.115609394 -2.514978961 0.6386297233 C -0.1336053684 -1.5557203979 1.8331889405 N 0.9404363031 -0.5335562634 1.7857105342 C 0.751257475 0.4512166806 2.8809656777 Fe 0.6601532376 0.3810280476 -0.2507983046 O -0.6167671104 0.6786850839 -1.8320054517 O 1.5154889944 2.2446035293 0.2193650435 N 2.5963872979 -0.6207679061 -0.5732036116 C 3.351994638 0.1692423271 -1.5741477718 C 1.0202336704 -2.2719320079 -1.5732529325 C 2.419558388 -2.0325450099 -1.010297578 C 3.2201107789 -0.5139420879 0.7713646975 C 2.3181767009 -1.1074536579 1.855465423 H -2.1679674187 2.5519138625 -1.4795925223 H -4.5394488764 2.3748414056 -0.6324488708 H -5.4271932476 0.1030173458 -0.0402887458 H -3.9434401921 -1.8820946813 -0.3576312616 H -1.869559083 -2.8086242337 -1.2448322625 H -1.1403695198 -1.7725096564 -2.4699181323 H 0.9035314569 -3.3343310143 -1.8268654247 H 0.9158050001 -1.6939726907 -2.4939646788 H -1.005210328 -3.149087167 0.7009657749 H 0.7347035965 -3.1936775736 0.7063128284 H 2.6211790634 -2.7024323647 -0.1758882157 H 3.1511407591 -2.2885004417 -1.7825590821 H -1.0782888751 -1.0066502255 1.8372516 H -0.0851450567 -2.1403803099 2.7626277109 H 2.2677550803 -2.192317435 1.7684109768 H 2.7627341 -0.9066438702 2.8333835728 H 3.3681364148 0.5501769558 0.9658642708 H 4.2031154335 -1.0023874386 0.7926728447 N 0.4435958749 2.7940334148 0.7031064286 H 4.3798401431 -0.1970228076 -1.684058318 H 2.8457255444 0.1035731014 -2.538606725 H 3.3671298264 1.2147890908 -1.2670078145 H 0.8482399478 -0.0301235917 3.8610362031 H 1.506086099 1.2324459736 2.7893298653 H -0.2293063914 0.9123522007 2.7931009722 O -0.5773642618 2.0207528998 0.7259695911 O 0.4257900161 3.9273962127 1.1023492045 48 8PyNOX_axial_O_s 1 1 -2386.3805486 0.4039 0 B3LYP-D3/6-311++G** C -3.5593655153 -0.5834082904 -1.5180005969 C -2.2398203411 -0.4421368624 -1.0898207921 N -1.5653030368 0.6916710802 -1.436574387 C -2.1707095746 1.6697756723 -2.1681248905 C -3.4742611521 1.5488829248 -2.5897141434 C -4.1922640018 0.3984149314 -2.2638691601 C -1.6669301905 -1.512579387 -0.1802561335 N -0.1991812683 -1.6508314319 -0.0801808569 C 0.13077184 -2.649794349 0.9921561317 C 0.4620130021 -1.9335782589 2.2996493432 N 1.4136452841 -0.8139201436 2.0574792516 C 1.5255319822 0.0265663362 3.2773382589 Fe 0.552463362 0.123621926 0.4560282308 O -0.2918005441 0.8988618364 -1.1501061798 O 0.9105594153 1.9892158776 1.1049902559 N 2.2103228762 -0.3882080825 -0.5951592089 C 2.5679489736 0.6589964879 -1.5857374664 C 0.4571151996 -1.9755368307 -1.3808819412 C 1.9599216192 -1.7017627919 -1.2746378458 C 3.267570087 -0.4792654618 0.4503848404 C 2.7727287286 -1.2932981592 1.640173321 H -1.5315417019 2.5169436112 -2.3687254602 H -3.9147333736 2.3522981021 -3.1651333153 H -5.2183269556 0.2719770399 -2.5837326168 H -4.0884193698 -1.4885309296 -1.2456302725 H -2.0276714548 -1.2932305017 0.8289830155 H -2.1121852403 -2.4664565052 -0.4903161089 H 0.2705193285 -3.0148665175 -1.6767244343 H 0.0222086629 -1.3217194511 -2.1346520894 H -0.6987870285 -3.3463105822 1.1439786278 H 0.9746680589 -3.2497708118 0.6565766666 H 2.4530054976 -2.4947931718 -0.7133218976 H 2.4062786828 -1.7099135535 -2.2720482369 H -0.4402854282 -1.4855221297 2.7193896668 H 0.855829814 -2.649402098 3.0324435017 H 2.7230224184 -2.353218935 1.3910810759 H 3.4799695283 -1.2078139193 2.4686584923 H 3.4764542671 0.543346591 0.7690205655 H 4.1961922516 -0.904209931 0.048697778 N -0.2565828217 2.0669858345 1.6400675501 H 3.5350554879 0.4418174852 -2.0529180016 H 1.7889665827 0.709007637 -2.3428968073 H 2.6072407984 1.6231741732 -1.0797369628 H 1.923542826 -0.5546183151 4.1162177489 H 2.1812755368 0.8695156896 3.067994469 H 0.5415800173 0.4096133861 3.5413060691 O -0.911359311 0.9459246556 1.543384798 O -0.6938248194 3.0458451236 2.1783521475 48 8PyNOX_axial_O_t 1 3 -2386.3687628 0.4024586 0 B3LYP-D3/6-311++G** C -3.5315361489 -1.0718074791 -0.5959291792 C -2.2748430814 -0.7188265796 -1.0580451498 N -1.9300018118 0.6034988912 -1.0987766776 C -2.7807680728 1.5799796452 -0.7107504588 C -4.0446675318 1.2487259345 -0.2541494164 C -4.4310910415 -0.0871127099 -0.1889686969 C -1.2388179437 -1.6554362772 -1.5968183066 N 0.0190454444 -1.6840871902 -0.7801181302 C -0.2005937781 -2.4234330682 0.5130865183 C -0.2863017354 -1.4729133829 1.7067544805 N 0.807737445 -0.4769962301 1.6941564709 C 0.5686352306 0.574907919 2.7100277727 Fe 0.7353688223 0.2208178491 -0.3934071484 O -0.7252515417 0.9391209183 -1.5374841011 O 1.537433921 1.9323919689 -0.1449496037 N 2.6382453313 -0.686152123 -0.5329428906 C 3.4950789046 0.0575644095 -1.4917697294 C 1.1069226845 -2.3014800494 -1.6058716665 C 2.4696013734 -2.109354907 -0.9491650256 C 3.1610762415 -0.5504537791 0.8546355436 C 2.1611691784 -1.0789492986 1.8866914555 H -2.3738108086 2.5786118983 -0.7640046183 H -4.7101215208 2.0445772831 0.0534240401 H -5.4157061579 -0.3593898422 0.169075258 H -3.8034571449 -2.1196929382 -0.5723675381 H -1.6567940629 -2.6620450165 -1.6863451887 H -0.9643610845 -1.3001292556 -2.5914193316 H 0.9090223642 -3.3643075731 -1.7924804469 H 1.0965935936 -1.7825075779 -2.5660289261 H -1.1166533317 -3.0171134079 0.4590684346 H 0.6122717666 -3.1351349551 0.6478106289 H 2.5783241879 -2.7597039997 -0.0828524182 H 3.25438896 -2.4032985573 -1.6512962062 H -1.2212832057 -0.9101711174 1.6603305984 H -0.2998081368 -2.0583038665 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