70 [CoIII(L1-)(LH)]2+ Charge 2+ Multiplicity 1 Co -0.40544700 -0.39709100 0.12033000 N -0.67013400 -2.32635400 -0.35864400 C -0.30114300 -3.41102100 0.33144000 C -0.55188600 -4.69863000 -0.13118600 N -1.31106500 -0.10454900 -1.54813600 C -1.20452700 -4.86591900 -1.34701800 N -2.23222400 1.14099600 -3.32745900 C -1.58757300 -3.73820700 -2.06661500 N -2.27343900 -1.25778600 -3.37596700 C -1.30366300 -2.48555000 -1.54185700 N -3.19576500 -0.00611700 -5.06513900 N -1.25465700 2.29261300 -1.62053900 C -1.66298600 -1.22544700 -2.22177300 C -2.55271100 -0.02270000 -3.89363900 N -0.28514200 1.47943800 0.38961900 N -2.04633300 -0.44599700 1.25862700 C -1.59055500 1.11329300 -2.14523900 N 0.46373400 -0.72039200 1.82165300 C -3.31227800 -0.28530500 0.86483000 C -4.37381700 -0.32443200 1.76570900 N 0.03277600 -0.97571900 4.13334900 C -4.11341300 -0.53375000 3.11382100 N 2.27897700 -1.01643900 3.29522000 C -2.79376300 -0.69607300 3.52703900 N 1.82944700 -1.29053300 5.53058500 N 2.69545000 -0.74828700 1.06689300 C -1.78872900 -0.64482200 2.57291300 N 1.30148600 -0.39371300 -0.76891100 C 1.38062200 -1.09253000 4.29906700 C 1.78059700 -0.82498600 2.09114100 C 2.48519800 -0.53057600 -0.27320200 C 3.70647500 -0.46230700 -1.11107200 C 4.83291600 0.24688200 -0.67085900 C 5.96209100 0.32226800 -1.47997900 C 5.97942600 -0.31499100 -2.72006400 C 4.86212600 -1.02600600 -3.15703000 C 3.72494000 -1.09830100 -2.35978400 C -0.64178200 2.43739900 -0.43925400 C -0.36102400 3.85341300 -0.04257100 C 0.74255300 4.18373900 0.75627700 C 0.98017500 5.50706700 1.11844000 C 0.11549200 6.51484200 0.69388200 C -0.98104300 6.19501600 -0.10730400 C -1.21301100 4.87531500 -0.48174800 C -0.36114800 -0.79280100 2.90248800 H 0.20622300 -3.24835200 1.27152100 H -0.23482700 -5.54643600 0.46218000 H -1.41226300 -5.85730600 -1.73083200 H -2.09734300 -3.80632000 -3.01804300 H -3.48145800 -0.11965600 -0.18922000 H -5.38324400 -0.18959500 1.39939300 H -4.92093400 -0.56836800 3.83471500 H -2.53086700 -0.85819200 4.56366300 H 4.82139100 0.76918100 0.27961400 H 6.82593800 0.88341100 -1.14261700 H 6.86369000 -0.25886300 -3.34506200 H 4.87756100 -1.53162300 -4.11569000 H 2.86917500 -1.67479800 -2.69281600 H 1.44425300 3.41867600 1.07136700 H 1.84554200 5.75039200 1.72526500 H 0.29959700 7.54509500 0.97933300 H -1.65482800 6.97564300 -0.44393600 H -2.05312200 4.62082700 -1.11516800 H 1.29890200 -0.16942400 -1.75741900 H 3.64671900 -0.92042600 1.36450800 H 0.10886800 1.79559400 1.26657700 H -3.44561300 -0.86831900 -5.51975900 H -3.42495000 0.87089900 -5.50246800 H 1.18379900 -1.34935800 6.30175300 H 2.81772300 -1.38062400 5.70507300 70 [CoII(L1-)(LH)]1+ Charge 1+ Multiplicity 4 Co 0.23679600 -0.47976800 -0.21384900 N 0.37378900 -2.58521000 0.45871200 C -0.43854700 -3.59419400 0.13053800 C -0.27844000 -4.88082200 0.63531200 N 1.92525300 -0.48294500 1.05306000 C 0.77073900 -5.12427900 1.51699700 N 3.75555300 0.48090000 2.22253500 C 1.61707400 -4.07679800 1.86351900 N 3.24131700 -1.84165700 2.48763500 C 1.38527200 -2.81718700 1.31331500 N 5.00779000 -0.87223500 3.59232500 N 2.53121000 1.83941100 0.87586500 C 2.24705100 -1.64642300 1.64547800 C 3.97603700 -0.72311100 2.74138800 N 0.72815400 1.45204600 -0.63997800 N 0.94109300 -1.23358700 -2.16808600 C 2.71340700 0.60664500 1.36373600 N -1.52818400 -0.44474500 -1.52262400 C 2.19209200 -1.62160800 -2.42830900 C 2.61383600 -1.98905700 -3.70341000 N -2.22556000 -0.69876400 -3.77747800 C 1.69579700 -1.94989100 -4.74758100 N -3.77797500 0.02259700 -2.11288500 C 0.39155300 -1.54508700 -4.48257600 N -4.40732800 -0.20505800 -4.31178900 N -3.15488300 0.24505800 0.05645900 C 0.05309500 -1.19383100 -3.17761700 N -1.22488200 -0.17292100 1.30996800 C -3.45649900 -0.29217400 -3.37924800 C -2.78547200 -0.07140200 -1.23588900 C -2.45812800 0.18312000 1.24913700 C -3.26301300 0.56169800 2.44560300 C -4.12219900 1.66839800 2.41636700 C -4.83854300 2.02648500 3.55527500 C -4.71442700 1.27837900 4.72488500 C -3.86514500 0.17254100 4.75702000 C -3.13787500 -0.18319600 3.62555000 C 1.62662200 2.20953400 -0.04753200 C 1.71221500 3.66740100 -0.41613100 C 0.58186700 4.37570100 -0.84771300 C 0.67404100 5.72225800 -1.19290700 C 1.90050100 6.38129700 -1.12100900 C 3.03076100 5.68800800 -0.68710300 C 2.93438000 4.34673000 -0.32725100 C -1.32088700 -0.75416500 -2.82168500 H -1.24298300 -3.35948200 -0.55725000 H -0.96251400 -5.66705900 0.34029000 H 0.92730200 -6.11423100 1.92984100 H 2.44507600 -4.21257500 2.54550400 H 2.87592100 -1.63458900 -1.58756600 H 3.63956200 -2.29695200 -3.86455800 H 1.98877600 -2.22878900 -5.75300300 H -0.35937800 -1.49676400 -5.25905000 H -4.20983200 2.27353300 1.52036200 H -5.48953700 2.89315700 3.52832300 H -5.27815300 1.55570000 5.60888600 H -3.77276400 -0.41792600 5.66171100 H -2.49461600 -1.05597900 3.65185400 H -0.38706800 3.88863700 -0.88711400 H -0.21452000 6.25738500 -1.51122300 H 1.97339200 7.42892300 -1.39397800 H 3.98857900 6.19437800 -0.62525600 H 3.80243500 3.80676300 0.02887700 H -0.87128500 -0.13444400 2.26096400 H -4.14154800 0.45217400 0.12591900 H 0.22583800 1.94916800 -1.36771600 H 5.19499900 -1.76812400 4.00845400 H 5.58407500 -0.08241500 3.82740900 H -4.19839400 -0.43668200 -5.26864500 H -5.33726700 0.08986000 -4.06409700 70 [CoII(L1-)(LH.1-)]0 Charge 0 Multiplicity 3 BS(3,1) Co -0.04935800 -0.57702900 -0.01300900 N -0.60268000 -2.00331100 1.59884800 C -1.77145800 -2.63688500 1.72732500 C -2.04046700 -3.50922200 2.77762500 N 1.71178100 -0.70039900 1.21990800 C -1.04897500 -3.72950000 3.72976600 N 3.90174500 -0.11480600 1.93808600 C 0.16894600 -3.07124100 3.59960700 N 2.57304000 -1.62402800 3.23206100 C 0.35513100 -2.21184500 2.51696400 N 4.68147500 -1.00173300 3.91057400 N 3.15144900 0.79091300 -0.00464100 C 1.63338900 -1.46938100 2.31589400 C 3.70069700 -0.90587000 2.98612200 N 1.16955000 0.48078100 -1.29597800 N -0.03995900 -2.33103400 -1.31839100 C 2.89217300 -0.01139300 1.03440600 N -1.88856200 -0.39349900 -1.10000600 C 0.90834200 -3.26594700 -1.40089700 C 0.87520300 -4.32935000 -2.29533900 N -3.21003400 -1.38490500 -2.86032100 C -0.23129900 -4.41794700 -3.16830700 N -3.94055300 0.61446300 -1.76364400 C -1.22221200 -3.46649100 -3.10821700 N -5.20761000 -0.37468000 -3.41440800 N -2.72855100 1.57975200 -0.09915300 C -1.12351000 -2.40291300 -2.16662800 N -0.81409900 1.05584300 1.13137700 C -4.06417300 -0.39148700 -2.66932200 C -2.82451200 0.53608300 -1.02377200 C -1.82732200 1.82274900 0.90634700 C -2.11742400 3.04566100 1.71284700 C -2.52571200 4.23708700 1.09818000 C -2.76064000 5.37656900 1.86363700 C -2.60196100 5.33597700 3.24796200 C -2.20118900 4.15163200 3.86613200 C -1.95554300 3.01334500 3.10417700 C 2.36236400 0.98313700 -1.08014300 C 2.98724300 1.87350400 -2.12404900 C 2.19735400 2.65524900 -2.97881800 C 2.78325400 3.46779100 -3.94707300 C 4.17033900 3.50668500 -4.08293200 C 4.96695600 2.73854900 -3.23339100 C 4.38054200 1.93870200 -2.25623300 C -2.10719100 -1.38154400 -2.05290200 H -2.51079100 -2.43475200 0.96032300 H -3.00378400 -4.00062800 2.84129800 H -1.22122400 -4.40341100 4.56131000 H 0.97054300 -3.20704200 4.31245900 H 1.73945600 -3.15361700 -0.70950500 H 1.67560200 -5.05900800 -2.31170600 H -0.30014200 -5.23144700 -3.88393100 H -2.08307100 -3.50166000 -3.76331100 H -2.63084700 4.28848200 0.01975000 H -3.06247200 6.29704300 1.37601100 H -2.78991200 6.22316400 3.84296300 H -2.08504400 4.11144200 4.94365000 H -1.66220200 2.09118500 3.59415900 H 1.11726400 2.65806600 -2.87372300 H 2.15532900 4.07549300 -4.59037100 H 4.62691800 4.13606500 -4.83984000 H 6.04760800 2.76538800 -3.32998200 H 4.99191900 1.35459200 -1.58012600 H -0.23905500 1.40725300 1.89021700 H -3.54172900 2.17722500 -0.13218800 H 0.82454500 0.68948900 -2.22709500 H 4.61125800 -1.69962900 4.63168000 H 5.58182000 -0.59926700 3.71152200 H -5.21936600 -0.94620800 -4.24405600 H -5.70897300 0.49784700 -3.46228100 70 [CoII(L.2-)(LH.1-)]1- Charge 1- Multiplicity 4 BS(4,1) Co -0.40140100 -0.45302000 0.11508700 N -1.13170600 -2.17761600 -1.05253600 C -0.66296700 -3.42411600 -1.08267800 C -1.21488700 -4.45079000 -1.84294800 N -2.00936400 0.37613900 -0.96764600 C -2.35103300 -4.14171300 -2.62959400 N -3.51763200 2.07789800 -1.67460900 C -2.85559200 -2.86362600 -2.62047800 N -3.78071900 -0.14630000 -2.52220800 C -2.23372900 -1.85851200 -1.82146000 N -5.25498100 1.53694600 -3.09303200 N -1.85111700 2.65837500 -0.23427100 C -2.69732200 -0.51099700 -1.77510200 C -4.12274400 1.13353600 -2.40926000 N -0.22150600 1.40555100 0.97881600 N -1.29958000 -1.42193500 1.85340400 C -2.43578300 1.66089600 -0.94705500 N 1.31600900 -1.23505300 1.26347800 C -2.60797900 -1.51358800 2.10091100 C -3.14460900 -2.06523200 3.25793800 N 1.91667500 -2.25328000 3.36933700 C -2.24352200 -2.55893600 4.22915600 N 3.60699700 -1.59527300 1.80874400 C -0.89058900 -2.48175500 4.00011300 N 4.15549800 -2.60667000 3.80806200 N 3.08548400 -0.64083400 -0.18899500 C -0.40892400 -1.90478500 2.78925700 N 1.13893300 -0.20112100 -1.40090200 C 3.17505900 -2.12561900 2.98156400 C 2.60853100 -1.17519200 1.01258400 C 2.42339900 -0.22246800 -1.31852200 C 3.32290900 0.20643100 -2.43302100 C 4.45521400 0.99472500 -2.18743200 C 5.26230600 1.41275900 -3.24289400 C 4.95540200 1.03953700 -4.55043700 C 3.83302100 0.25027200 -4.80097200 C 3.01824300 -0.16085000 -3.75013100 C -0.85007100 2.51622100 0.64098400 C -0.44275300 3.81346200 1.30038000 C 0.86644800 4.02176300 1.75759800 C 1.23004400 5.22011700 2.36990900 C 0.28792100 6.23284000 2.54411000 C -1.01698200 6.04104200 2.08778500 C -1.37363200 4.84837400 1.46427500 C 0.97531000 -1.80315600 2.48285900 H 0.20748600 -3.61115000 -0.45731300 H -0.78534600 -5.44539100 -1.82299200 H -2.82165100 -4.90929200 -3.23724400 H -3.72187900 -2.59209900 -3.21035800 H -3.25760300 -1.11964700 1.32364600 H -4.21775600 -2.10934300 3.40000000 H -2.61660300 -2.99759200 5.14971900 H -0.17161700 -2.85198600 4.71980500 H 4.69329700 1.30980200 -1.17696300 H 6.12808800 2.03445900 -3.04220900 H 5.58772400 1.36184800 -5.37071900 H 3.59403800 -0.05100000 -5.81510500 H 2.15703900 -0.78912800 -3.95085600 H 1.62138200 3.25569600 1.61203400 H 2.25247000 5.36378400 2.70474300 H 0.56894000 7.16437200 3.02485000 H -1.75790100 6.82407300 2.21617300 H -2.37801500 4.69777200 1.08914500 H 0.82649000 0.16386300 -2.29516600 H 4.08931200 -0.72071900 -0.25622300 H 0.43746200 1.54984000 1.73664100 H -5.50755700 0.95480600 -3.87745500 H -5.30477100 2.52819700 -3.27418600 H 3.89470800 -2.75254300 4.77069100 H 5.08499200 -2.24870300 3.65388100 70 [CoII(L.2-)(LH..2-)]2- Charge 2- Multiplicity 5 BS(5,1) Co -0.44692700 0.44313000 0.08336400 N -1.80313100 1.45055500 1.50301700 C -1.74047500 2.70780700 1.94215200 C -2.61771100 3.26470400 2.86657700 N -1.90165800 -1.08713300 0.56691600 C -3.64931000 2.43236900 3.37227300 N -2.89621800 -3.25230000 0.53898700 C -3.74092700 1.13260800 2.93941800 N -3.81068500 -1.56310600 1.96617600 C -2.80393900 0.62665900 1.98763100 N -4.75433500 -3.66968400 1.84562700 N -1.10875500 -2.87920600 -0.82288800 C -2.84824000 -0.71103600 1.49878400 C -3.76504100 -2.78415000 1.44505200 N 0.14569400 -0.92588900 -1.38335100 N -1.46899100 1.70856900 -1.46799700 C -1.95673800 -2.35425000 0.10218800 N 1.05496400 1.88501400 -0.56625600 C -2.72318200 1.59213100 -1.90138500 C -3.28738000 2.37889800 -2.90155200 N 1.54230800 3.69371000 -2.08936000 C -2.46594700 3.36846900 -3.49521900 N 3.23449700 2.85913000 -0.61481100 C -1.16681900 3.51312700 -3.07234300 N 3.65023100 4.63974200 -2.02463000 N 2.81939500 1.13386700 0.81314600 C -0.65445600 2.66911500 -2.04082200 N 0.89346100 0.03582800 1.60744000 C 2.76308500 3.68159100 -1.57338800 C 2.31386300 1.97135900 -0.15023500 C 2.21668100 0.19421300 1.67117300 C 3.10796400 -0.49855100 2.56441100 C 4.53665800 -0.48237600 2.43000000 C 5.36129700 -1.15349100 3.31650500 C 4.83652400 -1.88574500 4.39443800 C 3.43930400 -1.92464400 4.54529700 C 2.60051000 -1.26334300 3.66724500 C -0.17542400 -2.19807100 -1.50048700 C 0.55611300 -3.04488000 -2.51908000 C 1.87971500 -2.76277700 -2.88647600 C 2.54408600 -3.54186700 -3.83244700 C 1.89404600 -4.61686500 -4.43711100 C 0.57920600 -4.91365200 -4.07533400 C -0.07659400 -4.14203100 -3.11939500 C 0.68065200 2.76250400 -1.56075500 H -0.93207100 3.30624500 1.52651500 H -2.50750500 4.29592000 3.18155200 H -4.36150300 2.81910900 4.09581300 H -4.51593500 0.46897600 3.30239800 H -3.31308200 0.81959900 -1.41231100 H -4.31742500 2.23241500 -3.20523600 H -2.85885400 4.00881900 -4.27996500 H -0.51040600 4.25759300 -3.50551300 H 5.00572900 0.01609700 1.58732700 H 6.43667800 -1.11917200 3.16033800 H 5.48855500 -2.40964400 5.08501900 H 3.00219900 -2.47999900 5.37157000 H 1.53179400 -1.30199000 3.85268100 H 2.41103100 -1.94388400 -2.41202700 H 3.57278300 -3.31165500 -4.09148500 H 2.40862800 -5.22114900 -5.17741500 H 0.06454000 -5.75043900 -4.53763300 H -1.08915100 -4.37786100 -2.81655400 H 0.58132200 -0.67109900 2.26252200 H 3.77146900 1.38058100 1.03248600 H 0.82175300 -0.63344100 -2.08152500 H -5.17021200 -3.45431200 2.73968400 H -4.50908500 -4.64178900 1.72938500 H 3.42918200 5.02659800 -2.92982300 H 4.62402900 4.40934200 -1.89542200 71 [CoII(LH)(LH)]2+ Charge 2+ Multiplicity 4 Co 0.00170200 -0.56424800 0.01672500 N 0.53895700 -2.23809200 -1.30200200 C 1.57155200 -3.06775400 -1.12927000 C 1.88324700 -4.07573800 -2.03780900 N -1.50413600 -0.53619700 -1.52232500 C 1.08883800 -4.22504900 -3.16935100 N -3.34565600 0.35394100 -2.72072000 C 0.01361300 -3.36216400 -3.35627000 N -2.10837000 -1.48664700 -3.61016600 C -0.22833900 -2.38035500 -2.39925500 N -3.89069200 -0.58278600 -4.74724100 N -2.80798500 1.26827900 -0.71400900 C -1.35419300 -1.42168900 -2.53549100 C -3.10436500 -0.56587100 -3.67149500 N -1.23796400 0.85027800 0.96962100 N -0.66519700 -2.08642300 1.46347000 C -2.52818800 0.31963800 -1.67770700 N 1.52295800 -0.55790000 1.52157400 C -1.77781800 -2.82024600 1.37722000 C -2.15091000 -3.73340600 2.36002000 N 2.14807200 -1.48638400 3.61340900 C -1.33362800 -3.88750100 3.47469400 N 3.51960300 0.16991000 2.57196300 C -0.17460200 -3.12412500 3.57127300 N 4.08662600 -0.74464900 4.60212600 N 2.96000300 1.06859500 0.56652900 C 0.12429300 -2.23294800 2.54386700 N 1.26081300 0.76786000 -1.01580600 C 3.24042400 -0.68057400 3.57496900 C 2.63721200 0.19173900 1.58280300 C 2.34720100 1.34751100 -0.63867600 C 3.05309100 2.36994400 -1.46036100 C 3.57113300 3.53323400 -0.87480700 C 4.19669700 4.49270900 -1.66593900 C 4.32234400 4.29416600 -3.03999200 C 3.81433000 3.13493200 -3.62584000 C 3.17731400 2.17770200 -2.84276600 C -2.27543100 1.48230300 0.54089200 C -2.99976500 2.50138800 1.34936400 C -2.26749300 3.41883100 2.11501200 C -2.92872500 4.36462300 2.89157000 C -4.32287700 4.39721400 2.91904300 C -5.05618300 3.48402200 2.16296200 C -4.40049500 2.54268600 1.37449000 C 1.34240400 -1.38408600 2.58048900 H 2.16814700 -2.91751500 -0.23734600 H 2.73106300 -4.72369400 -1.85359300 H 1.30183900 -4.99948000 -3.89672500 H -0.63270300 -3.43475800 -4.22009600 H -2.38846500 -2.66888700 0.49490400 H -3.06287200 -4.30592100 2.24532800 H -1.59317300 -4.58962200 4.25816600 H 0.49317200 -3.20523700 4.41783000 H 3.45827700 3.71209800 0.18915700 H 4.58105600 5.39705600 -1.20778500 H 4.81553500 5.04047000 -3.65303800 H 3.91912000 2.97202700 -4.69260200 H 2.80375000 1.26896600 -3.30209600 H -1.18348800 3.41305000 2.08109300 H -2.35504200 5.08014000 3.46985500 H -4.83626000 5.13359200 3.52751600 H -6.13992200 3.49973800 2.18892300 H -4.98299300 1.82254400 0.80991200 H 0.94230800 1.12025700 -1.91287300 H 3.85190100 1.51647800 0.72647100 H -1.03453600 1.08227200 1.93675100 H -3.73605500 -1.26051400 -5.47533000 H -4.64290000 0.08016200 -4.83814600 H 3.90611000 -1.37400000 5.36681300 H 4.91189300 -0.16823100 4.61829300 H -3.56504800 1.87836400 -0.98974300 71 [CoII(LH)(LH.1-)]1+ Charge 1+ Multiplicity 3 BS(3,1) Co -0.11647800 -0.48325300 0.25569700 N -0.74706900 -1.05117400 2.29382600 C -1.85937700 -1.73387900 2.57555700 C -2.25130800 -2.02189700 3.88039900 N 1.47964800 0.24218100 1.59685900 C -1.45188500 -1.58225000 4.93044400 N 3.43647500 1.45972600 2.16076900 C -0.29144800 -0.87115000 4.64200600 N 2.01120800 0.61354800 3.88025800 C 0.02656200 -0.62574500 3.30805200 N 3.89702600 1.83096200 4.38187200 N 2.97998900 1.08021300 -0.03056800 C 1.25065900 0.12282000 2.92276200 C 3.10298300 1.29479500 3.45234000 N 1.34583200 -0.07625000 -1.23620500 N 0.28985400 -2.61862600 -0.05074100 C 2.60133000 0.91073200 1.28627900 N -1.71218500 -1.08564900 -0.95364500 C 1.31483300 -3.33642800 0.41273800 C 1.49032000 -4.69104200 0.15565300 N -2.70578100 -2.96270600 -2.10208800 C 0.52434900 -5.33830800 -0.64277200 N -3.71666500 -0.79340200 -2.20084100 C -0.54088100 -4.62124700 -1.13737900 N -4.61993500 -2.58552800 -3.32940200 N -2.82619700 0.99789900 -1.12328800 C -0.65546400 -3.23624700 -0.83710700 N -1.02460000 1.40658400 0.30694400 C -3.64295100 -2.11909500 -2.50458000 C -2.71781900 -0.36048900 -1.42578600 C -2.06557400 1.82327300 -0.33721000 C -2.53618100 3.23785200 -0.28656100 C -2.96426500 3.89856700 -1.44610100 C -3.37221800 5.22850800 -1.38436400 C -3.36799100 5.90706400 -0.16663600 C -2.94818700 5.25305500 0.99156100 C -2.52994200 3.92717900 0.93343900 C 2.46474600 0.55486800 -1.20146500 C 3.31498300 0.78647300 -2.40310500 C 2.70841900 1.13499800 -3.61738100 C 3.48418600 1.33377800 -4.75484700 C 4.86895400 1.17800600 -4.69396100 C 5.47766300 0.82709100 -3.48995800 C 4.70739300 0.63781400 -2.34572200 C -1.72375100 -2.42761300 -1.31965200 H -2.45058000 -2.05776300 1.72685600 H -3.16248700 -2.57912900 4.05993300 H -1.72553000 -1.78933000 5.95843900 H 0.36371800 -0.50837700 5.42199100 H 2.03161800 -2.79456800 1.02386300 H 2.34292600 -5.22104400 0.56207500 H 0.61978100 -6.39595400 -0.86741300 H -1.29967900 -5.08389100 -1.75496000 H -2.94973200 3.38929800 -2.40377600 H -3.68802100 5.73485200 -2.28982700 H -3.69087200 6.94141200 -0.11984300 H -2.95223500 5.77314600 1.94315100 H -2.22422900 3.41952100 1.84190800 H 1.63445300 1.27788800 -3.66607000 H 3.00776500 1.61662700 -5.68690700 H 5.47177300 1.33078500 -5.58248700 H 6.55276700 0.69541400 -3.44031500 H 5.19094000 0.34155400 -1.42106300 H -0.56667700 2.16389500 0.80338800 H -3.66899000 1.39549300 -1.51271400 H 1.15880300 -0.46084500 -2.15698900 H 3.67582900 1.72368400 5.35777000 H 4.71933600 2.34527100 4.11295600 H -4.73192000 -3.58414000 -3.39804400 H -5.44930800 -2.02364100 -3.43263800 H 3.81342400 1.64431700 -0.11922400 71 [CoII(LH.1-)(LH.1-)]0 Charge 0 Multiplicity 4 BS(4,1) Co -0.05805600 -0.51493200 0.28239400 N -0.68153900 -1.20050200 2.23618200 C -1.76029900 -1.94093600 2.50811700 C -2.15409500 -2.29577000 3.79094200 N 1.48324900 0.24364000 1.59770500 C -1.36154100 -1.84453200 4.87210800 N 3.40666700 1.50576200 2.20612900 C -0.24430200 -1.08465600 4.62290600 N 2.06777200 0.50997100 3.92369100 C 0.10457400 -0.75805000 3.28119500 N 3.90360500 1.80970400 4.43655100 N 2.90982200 1.24238400 0.00044400 C 1.24872900 0.01523200 2.94791100 C 3.09081800 1.23569500 3.50069000 N 1.30029200 0.10850200 -1.25406800 N 0.48138700 -2.59693700 -0.17748000 C 2.55377600 0.96540900 1.32413500 N -1.62075400 -1.14370600 -1.01152100 C 1.54154700 -3.27785500 0.25803500 C 1.80641400 -4.60140100 -0.07780000 N -2.46911200 -3.01199800 -2.28456400 C 0.89236100 -5.25631900 -0.93053900 N -3.63220300 -0.91892700 -2.26470800 C -0.21015200 -4.57774100 -1.39604100 N -4.39458300 -2.69839800 -3.51439700 N -2.88049200 0.86167600 -1.06868200 C -0.41661100 -3.22221800 -1.01281900 N -1.12622600 1.31646000 0.40466200 C -3.46018900 -2.21288000 -2.64564500 C -2.66857500 -0.46578800 -1.44973900 C -2.18968200 1.69245700 -0.22231300 C -2.77094900 3.06150300 -0.09047600 C -3.24665800 3.75742100 -1.21006600 C -3.75600000 5.04611100 -1.07101500 C -3.80632800 5.64805000 0.18531200 C -3.33968000 4.95850500 1.30435600 C -2.82080500 3.67443300 1.16856300 C 2.39271500 0.79145200 -1.18734300 C 3.19746800 1.15540600 -2.39156500 C 2.54382000 1.57110400 -3.55909000 C 3.27686600 1.89290300 -4.69730900 C 4.66823600 1.79514700 -4.68530800 C 5.32497500 1.37838500 -3.52845900 C 4.59585600 1.06535200 -2.38394900 C -1.53205300 -2.45808200 -1.45742500 H -2.33626700 -2.26250600 1.64463800 H -3.04069900 -2.89843200 3.94629000 H -1.63264200 -2.09756100 5.89241900 H 0.38706800 -0.72343500 5.42466100 H 2.21375600 -2.72982100 0.91333700 H 2.68593500 -5.10169000 0.30893700 H 1.05682300 -6.29013400 -1.21849600 H -0.93138400 -5.04828400 -2.05172200 H -3.19220700 3.30940700 -2.19646600 H -4.10836400 5.58065600 -1.94638500 H -4.20768800 6.64999100 0.29243200 H -3.38510800 5.41786000 2.28572600 H -2.47748300 3.13757300 2.04631400 H 1.46342400 1.66660400 -3.56923600 H 2.76164100 2.22581700 -5.59166400 H 5.23809800 2.04328900 -5.57422900 H 6.40590200 1.29139600 -3.51628900 H 5.11707800 0.72094500 -1.49711100 H -0.72678200 2.06838600 0.95675000 H -3.74996800 1.21577000 -1.44015200 H 1.11263900 -0.20730900 -2.20025900 H 3.85497900 1.43419100 5.37034200 H 4.81189100 2.11399500 4.12408800 H -4.44048500 -3.69932800 -3.62038100 H -5.26866700 -2.20043300 -3.56947200 H 3.71942800 1.84277600 -0.05251500 72 [CoII(LH.1-)(LH2.)]1+ Charge 1+ Multiplicity 4 BS(4,1) Co 0.04381100 0.44829900 0.13757200 N -1.12406100 1.03784900 -2.74178800 C -2.18005200 1.78718000 -3.16381000 C -2.99669300 1.35101200 -4.16412100 N 1.02398000 -0.57193700 -1.68139700 C -2.71349900 0.08729600 -4.76447400 N 2.58149300 -2.30541400 -2.22262500 C -1.64890500 -0.65767200 -4.32946300 N 0.63278800 -2.04387900 -3.55697600 C -0.81086300 -0.20501500 -3.27584000 N 2.09277100 -3.78645900 -3.91302900 N 3.04457900 -0.99595800 -0.46075000 C 0.30992700 -0.96029900 -2.81123400 C 1.75044400 -2.67718900 -3.22184400 N 1.84868600 0.27764500 1.08312800 N 0.34857500 2.42345800 -0.38277400 C 2.14183100 -1.28071200 -1.49077900 N -1.54017500 1.38510300 1.11976400 C 1.40484000 2.93003300 -1.07373000 C 1.65009600 4.27598800 -1.20993000 N -2.51094600 3.52598600 1.56648700 C 0.76421600 5.20113700 -0.60682300 N -3.54659900 1.52405200 2.37384400 C -0.30671200 4.71818500 0.11070100 N -4.40221500 3.59877000 2.87713900 N -2.68833000 -0.52753500 1.89806900 C -0.50203600 3.32795000 0.22953800 N -0.92455700 -1.34923600 0.58849700 C -3.45613600 2.87410800 2.25224900 C -2.56896300 0.85302500 1.78487600 C -1.95086400 -1.55040200 1.34759100 C -2.44090700 -2.91449800 1.69835700 C -2.85894000 -3.22114500 3.00039200 C -3.28882000 -4.50841600 3.31127300 C -3.31835400 -5.49434800 2.32625300 C -2.90922400 -5.19275300 1.02745400 C -2.46732300 -3.91139700 0.71382700 C 2.94648400 -0.28214700 0.70732700 C 4.20269700 -0.22801400 1.50698300 C 4.14056200 -0.32637600 2.90378200 C 5.30403300 -0.25904100 3.66350900 C 6.53944600 -0.08607700 3.03934900 C 6.60821000 0.01466600 1.65065400 C 5.44778200 -0.06150600 0.88498300 C -1.56739300 2.75649400 1.00777300 H -2.30929800 2.73420300 -2.65685900 H -3.83059400 1.95958400 -4.48686600 H -3.34366000 -0.28459400 -5.56393300 H -1.41729900 -1.61648600 -4.76990600 H 2.05358300 2.19227400 -1.53278200 H 2.51009600 4.61132700 -1.77728500 H 0.93076600 6.26784600 -0.70280600 H -1.00704300 5.38090600 0.60314400 H -2.82047400 -2.46940000 3.78145600 H -3.59650700 -4.74045200 4.32478700 H -3.65990800 -6.49460300 2.56930700 H -2.93992800 -5.95353300 0.25541800 H -2.17065200 -3.67924900 -0.30329500 H 3.18682300 -0.48473200 3.39545500 H 5.24637400 -0.34946400 4.74258800 H 7.44513900 -0.03196700 3.63356700 H 7.56524200 0.15717900 1.16107300 H 5.51112200 0.03823700 -0.19314500 H -0.48944200 -2.22494500 0.31680200 H -3.52938600 -0.79481000 2.38960500 H 1.96634400 0.80547600 1.94151800 H 1.59541800 -4.00668900 -4.75961900 H 3.00720100 -4.18358500 -3.77674200 H -4.43185400 4.59621000 2.75084900 H -5.17518200 3.13554900 3.32371800 H -0.53610100 1.41832000 -2.00499600 H 3.85510800 -1.59418500 -0.53755500 72 [CoII(LH.1-)(LH21-)]0 Charge 0 Multiplicity 5 BS(4,0) Co 0.03946100 0.01522700 -0.60862800 N -0.93193500 -1.08399100 -2.31606800 C -2.34235800 -0.85281000 -2.56710600 C -3.09114600 -1.77227100 -3.19933900 N 1.00172000 -1.88258800 -0.54602900 C -2.53125200 -3.05814000 -3.57218800 N 2.44259300 -3.53665100 0.37976600 C -1.33004300 -3.41778600 -3.03567500 N 0.86364300 -4.17359400 -1.30094800 C -0.59431200 -2.50653200 -2.21726900 N 2.27662300 -5.71914000 -0.33798100 N 2.59114100 -1.41033500 1.14747100 C 0.42649800 -2.87326500 -1.35438200 C 1.83816200 -4.42890400 -0.45073900 N 1.48708400 0.61997200 0.81980300 N 1.05580100 1.13645100 -2.16629900 C 1.95671200 -2.29850200 0.27034800 N -0.96575300 1.91015000 -0.58057900 C 2.07609100 0.71737200 -2.92467500 C 2.72332600 1.50995000 -3.86104100 N -0.96081200 4.11855700 -1.55121300 C 2.27243200 2.84146700 -4.02178700 N -2.51486900 3.54787600 0.17911500 C 1.22979000 3.30157200 -3.25506800 N -2.44989200 5.66976200 -0.71754500 N -2.56828700 1.46905200 1.10193400 C 0.61208200 2.43748000 -2.30608300 N -1.50268400 -0.57727700 0.73410100 C -1.95182400 4.39935900 -0.71883600 C -1.96194100 2.32753400 0.17991300 C -2.38633700 0.13170200 1.35085300 C -3.29833000 -0.43222100 2.39014700 C -3.56090700 0.26395000 3.57755700 C -4.38944300 -0.29379000 4.54813900 C -4.97234800 -1.54264400 4.33850700 C -4.71984200 -2.23716400 3.15562500 C -3.88400200 -1.68866900 2.18749100 C 2.42638000 -0.06835900 1.37407500 C 3.42311300 0.52678700 2.31383800 C 3.00067600 1.45945800 3.27006700 C 3.92045400 2.03913100 4.13866400 C 5.27114500 1.70102600 4.05628500 C 5.69886700 0.77655300 3.10463300 C 4.78024500 0.18601000 2.24040900 C -0.46108600 2.85028400 -1.47125500 H -2.71814900 0.11253200 -2.24911300 H -4.13975600 -1.56249900 -3.39025200 H -3.10873200 -3.74775700 -4.17753700 H -0.93791700 -4.42158600 -3.16187400 H 2.38478100 -0.31247000 -2.76455700 H 3.54375400 1.11098200 -4.44489100 H 2.74759800 3.49631800 -4.74544600 H 0.86074300 4.31462600 -3.35023300 H -3.09618600 1.22673700 3.76185500 H -4.57467300 0.24671300 5.46993300 H -5.62132900 -1.97310500 5.09346700 H -5.17853500 -3.20460000 2.98303000 H -3.70713400 -2.22525000 1.26153400 H 1.94923100 1.71311400 3.35137400 H 3.58104700 2.75038300 4.88364700 H 5.98728600 2.15604000 4.73197600 H 6.74914300 0.51684500 3.03014500 H 5.12786500 -0.51631800 1.49031700 H -1.49195300 -1.53709800 1.06353700 H -3.34739300 1.91356500 1.56525400 H 1.55849200 1.60739500 1.04254100 H 2.04392600 -6.34217600 -1.09499800 H 3.17965900 -5.85388200 0.08815000 H -2.23523300 6.24470200 -1.51657000 H -3.35419500 5.80616600 -0.29503700 H -0.40005400 -0.65474300 -3.07513800 H 3.27681900 -1.88494700 1.71647600 72 [CoIIH(LH)(LH)]1+ Charge 1+ Multiplicity 4 Co -0.22313700 -0.67752500 -0.58343600 N -0.47065900 -2.87962300 -0.09670800 C -1.55562900 -3.45589000 0.42600300 C -1.65187000 -4.83242800 0.61707000 N 1.64020900 -1.59526600 -1.10849200 C -0.57959700 -5.63765100 0.24300700 N 3.83356600 -1.60630500 -2.01375700 C 0.55245700 -5.04165900 -0.30205000 N 2.79026000 -3.65544700 -1.37264100 C 0.56742600 -3.65475800 -0.45004000 N 4.91241600 -3.62069700 -2.25729100 N 2.76970200 0.38020800 -1.79020100 C 1.74347400 -2.94372500 -1.01080800 C 3.82806800 -2.94282000 -1.87624800 N 0.68148500 1.15345100 -1.05551100 N -4.19244400 -1.00127600 -0.19173400 C 2.72585900 -0.99039800 -1.61921100 N -2.25240800 0.90130400 0.60769400 C -4.96322100 -1.92554600 -0.76884400 C -5.75212400 -1.68263800 -1.89251300 N -3.83882600 2.51785500 -0.11239000 C -5.74761100 -0.40256200 -2.43662400 N -2.05634700 3.16510900 1.33191500 C -4.96535100 0.57655400 -1.83397800 N -3.53520500 4.71716100 0.49608100 N -0.59193600 1.62201600 2.12458900 C -4.19558500 0.23158200 -0.71894600 N 0.08149400 -0.54017800 1.53012100 C -3.12843800 3.44349400 0.57137600 C -1.67630700 1.88902000 1.29835700 C 0.10894500 0.45663200 2.34562900 C 0.92201400 0.45581400 3.59885000 C 1.73486000 1.54679400 3.93339100 C 2.50918300 1.51292400 5.09029600 C 2.46963100 0.39952500 5.92801400 C 1.65856300 -0.68675100 5.60150700 C 0.89215400 -0.66381400 4.43982600 C 1.85402100 1.38252900 -1.53637000 C 2.34282100 2.74986600 -1.87250300 C 1.48845700 3.64536600 -2.52925400 C 1.92308700 4.93241300 -2.82967400 C 3.20724200 5.34025600 -2.46943600 C 4.05964200 4.45485800 -1.81162900 C 3.63493900 3.16169300 -1.51887500 C -3.37128400 1.27839800 -0.04026500 H -2.36877500 -2.78673500 0.68602200 H -2.55050300 -5.25689200 1.04818100 H -0.62286900 -6.71269500 0.37381000 H 1.41209800 -5.62260100 -0.60699400 H -4.95178100 -2.91154400 -0.31220700 H -6.35090000 -2.47755600 -2.32178400 H -6.34382800 -0.16814000 -3.31153700 H -4.94238100 1.59026400 -2.21096700 H 1.79657100 2.41022000 3.27914000 H 3.14647300 2.35604500 5.33283500 H 3.06890700 0.37820300 6.83166600 H 1.61755800 -1.55216000 6.25361900 H 0.25104400 -1.50552100 4.20122700 H 0.49604500 3.32845500 -2.83095400 H 1.26045600 5.61428400 -3.35084500 H 3.54265200 6.34510700 -2.70171600 H 5.05544200 4.77039300 -1.52097400 H 4.29985800 2.49050000 -0.98581300 H 0.66047200 -1.29981000 1.87576800 H -0.39684400 2.39031000 2.75092100 H 0.16724300 2.01802600 -0.92060000 H 4.93786700 -4.62291300 -2.16893100 H 5.70718300 -3.13571100 -2.63972300 H -4.35243300 4.95326000 -0.04099900 H -3.05252500 5.43576300 1.00874000 H 3.62760900 0.66977900 -2.23928800 H -1.30404200 -0.89582800 -1.82387500 72 [CoIIH(LH.1-)(LH)]0 Charge 0 Multiplicity 5 Co -0.34672900 0.62991700 -0.83139400 N 4.27785200 1.72478000 -0.77201900 C 5.00060000 2.69100400 -1.33953600 C 6.04726100 2.45213200 -2.23047700 N 2.83379600 -0.26375800 0.46122700 C 6.35301000 1.13274100 -2.54598600 N 2.31568500 -2.57631200 0.70486200 C 5.60676100 0.11449100 -1.96238700 N 4.03588700 -1.87792200 -0.79601800 C 4.57589500 0.45279300 -1.07909000 N 3.52054800 -4.10494400 -0.52285500 N 1.21791800 -1.02556700 1.97989900 C 3.76073900 -0.62573100 -0.43480100 C 3.28843100 -2.82547200 -0.19488100 N 0.14838800 0.90904500 1.24361500 N -0.64210500 2.85165900 -0.75569800 C 2.15567600 -1.28432600 0.98732700 N -2.42816600 0.88703800 -1.07737600 C 0.28658600 3.79449600 -0.58076400 C 0.02206400 5.15852800 -0.59722600 N -4.21340400 2.48781400 -1.37745600 C -1.31352600 5.56686200 -0.81281200 N -4.65384500 0.13622600 -1.46376200 C -2.29201700 4.61872800 -0.99550300 N -6.34690500 1.67870200 -1.71030200 N -3.01481100 -1.40780600 -1.18280000 C -1.94701400 3.23693700 -0.96579300 N -0.71642700 -1.42774500 -0.75447200 C -5.01640600 1.44641700 -1.52233900 C -3.34793900 -0.05057600 -1.23619100 C -1.83508500 -2.05308400 -0.92793300 C -1.94357600 -3.54044200 -0.86373400 C -3.01235700 -4.15845100 -0.20053700 C -3.07999900 -5.54714400 -0.12241100 C -2.09085200 -6.33117600 -0.71398200 C -1.02751200 -5.72196700 -1.38004200 C -0.94976700 -4.33437800 -1.45150500 C 0.49624700 0.13523600 2.21283800 C 0.13741300 0.37732300 3.63510300 C -1.08810000 0.97812900 3.95792500 C -1.41791000 1.22838000 5.28541100 C -0.52823000 0.88507700 6.30420000 C 0.69051700 0.28424500 5.99177100 C 1.02099600 0.02438800 4.66475500 C -2.89904800 2.19949900 -1.14583200 H 4.73172300 3.70914200 -1.07081000 H 6.60007900 3.27973500 -2.65975500 H 7.15781400 0.89785000 -3.23381200 H 5.80725100 -0.92604700 -2.17688800 H 1.29860400 3.42962200 -0.42231700 H 0.82104600 5.87542300 -0.45138000 H -1.56641800 6.62242900 -0.83407800 H -3.32579600 4.89379700 -1.16109100 H -3.77582900 -3.55965200 0.28448600 H -3.90369100 -6.01480200 0.40563900 H -2.14798100 -7.41275000 -0.65650700 H -0.26003900 -6.32713400 -1.84992700 H -0.12872300 -3.86927700 -1.98622400 H -1.79555500 1.22337900 3.17321500 H -2.37246100 1.68313100 5.52612900 H -0.78667200 1.08220800 7.33903200 H 1.38613600 0.02048700 6.78077900 H 1.97552100 -0.43029800 4.42533400 H 0.03414200 -2.07363200 -0.52817500 H -3.81474000 -1.98993600 -1.38477600 H -0.27016000 1.77077800 1.58150100 H 4.23426800 -4.33145700 -1.19446100 H 2.98964100 -4.84317400 -0.09263400 H -6.61482100 2.60806500 -1.99210500 H -6.89897400 0.91900500 -2.07469600 H 0.72750400 0.81330100 -2.10984700 H 1.00180900 -1.82437900 2.55970200 73 [CoIIH(LH)(LH2.)]1+ Charge 1+ Multiplicity 3 BS(3,1) Co -0.71517700 -0.13887900 -0.91671600 N 2.39180400 0.28516300 -3.01768400 C 2.39206700 -0.10477100 -4.31684100 C 3.55644000 -0.24918900 -5.01589000 N 2.24286900 1.17508200 -0.39109700 C 4.78691200 0.00246100 -4.33571900 N 3.37650100 1.85635900 1.59676400 C 4.77720400 0.38543300 -3.01950700 N 4.65577400 1.16428000 -0.29193200 C 3.55791700 0.54881900 -2.31207200 N 5.67758400 1.79983400 1.67320000 N 1.12455000 1.99109500 1.54836900 C 3.48544700 0.97575700 -0.95417400 C 4.54038400 1.58359000 0.96525000 N -0.78097100 1.62937500 0.19424700 N -2.63398200 0.74597100 -1.85808000 C 2.28831600 1.63600500 0.84542200 N -2.33602800 -1.43393900 -0.33930400 C -2.70468200 1.82323600 -2.64294900 C -3.88298600 2.21923000 -3.27090500 N -4.65395500 -1.90851900 -0.55403500 C -5.03113000 1.45650700 -3.07788600 N -3.25154400 -3.34409300 0.73519900 C -4.96278500 0.33010600 -2.26511900 N -5.49987300 -3.76209600 0.51119200 N -1.03738300 -2.94701500 0.95993600 C -3.74150600 0.01192800 -1.67147900 N 0.49527200 -1.34955100 0.21739100 C -4.44544500 -2.99552700 0.22986000 C -2.24316400 -2.53846200 0.42481700 C 0.23370100 -2.41353000 0.89145300 C 1.26304200 -3.17025200 1.65632600 C 0.99261000 -3.66562100 2.93914800 C 1.98147200 -4.34129800 3.64891800 C 3.23948100 -4.53924700 3.08197300 C 3.51123000 -4.05345000 1.80310700 C 2.53108200 -3.36729700 1.09345100 C -0.18141900 2.19994900 1.18968300 C -0.90268100 3.15980200 2.08057800 C -2.22196300 2.88974000 2.46932100 C -2.91124200 3.78530000 3.28085000 C -2.29508200 4.96255200 3.70513400 C -0.98401300 5.23919200 3.32017100 C -0.28633900 4.34010400 2.51806100 C -3.58670200 -1.18091200 -0.80184300 H 1.41238800 -0.29138000 -4.73894800 H 3.53346900 -0.55432800 -6.05348200 H 5.72843400 -0.11131100 -4.86079600 H 5.69511900 0.58097300 -2.48281300 H -1.78420600 2.38220700 -2.77186000 H -3.89233100 3.10369800 -3.89612500 H -5.96479600 1.73215400 -3.55420200 H -5.82520500 -0.29721000 -2.08662800 H 0.02626800 -3.49734500 3.40231700 H 1.76878200 -4.70828800 4.64673200 H 4.00615600 -5.07115800 3.63460300 H 4.48517300 -4.21362600 1.35438200 H 2.74258400 -3.01010500 0.09156600 H -2.69968600 1.96610700 2.16085700 H -3.92666300 3.56034300 3.58784800 H -2.83472300 5.66109600 4.33538100 H -0.50380300 6.15712400 3.64057000 H 0.72687900 4.57350000 2.20921700 H 1.46379300 -1.05748400 0.29679900 H -1.12750600 -3.82557400 1.45141900 H -1.70786300 2.02773100 0.08335600 H 6.54011300 1.42910100 1.30965000 H 5.60191600 1.91589600 2.67031700 H -6.40675700 -3.52795400 0.14267700 H -5.39404500 -4.58184100 1.08573400 H 1.48330800 0.30987600 -2.53934700 H 1.37613100 2.35435200 2.45713300 H -0.14448100 -0.15135500 -2.46904000 73 [TSA]1+ Charge 1+ Multiplicity 3 Co -0.23659200 -0.10184100 0.53842700 N 1.21560400 -3.49563500 1.78936400 C 1.02634500 -4.05542000 2.98667300 C 1.90253900 -3.89948400 4.05999400 N 1.51670300 -1.70299700 -0.44004200 C 3.04890500 -3.13439800 3.87168700 N 3.01864500 -1.44543600 -2.27463700 C 3.27515900 -2.56781700 2.62164600 N 3.81313200 -2.26511900 -0.18277400 C 2.32594300 -2.76576000 1.61571800 N 5.25918900 -1.82652800 -1.91929000 N 0.81576600 -1.02077500 -2.59515100 C 2.56450900 -2.20207600 0.25258200 C 4.00697700 -1.83634700 -1.45209800 N -1.05288300 -0.66938800 -1.24152000 N -2.37071600 -1.37115800 1.72050800 C 1.81659600 -1.39842000 -1.71066500 N -1.63633000 1.31110100 1.16629200 C -2.72268700 -2.66705700 1.82005900 C -4.02931200 -3.07288500 1.96622200 N -3.88628000 1.93752600 1.77623100 C -5.02707700 -2.07036000 2.04050000 N -2.24788700 3.61124800 1.34099500 C -4.67805700 -0.74597100 1.93586500 N -4.42735200 4.17383300 1.80714400 N -0.11904700 3.12712400 0.79760300 C -3.31897400 -0.37530300 1.74243600 N 1.22399500 1.26318100 0.39395700 C -3.50586500 3.19921500 1.64444200 C -1.38650400 2.62628700 1.10822200 C 1.07867100 2.54656800 0.49044300 C 2.20146300 3.49962200 0.26983400 C 2.01346500 4.67889300 -0.46410800 C 3.08237300 5.54331200 -0.68322500 C 4.34176500 5.24612200 -0.16465200 C 4.53292000 4.07661900 0.57066000 C 3.47093500 3.20357900 0.78449000 C -0.53684100 -0.86255200 -2.40952300 C -1.34980600 -0.90250700 -3.65362500 C -2.43654200 -0.02907200 -3.80039200 C -3.21723400 -0.07242700 -4.95047500 C -2.92613300 -0.99051900 -5.95952700 C -1.84766400 -1.86289600 -5.81883300 C -1.05633400 -1.81714200 -4.67479800 C -2.93621800 0.99248000 1.55667800 H 0.12948900 -4.65878000 3.09679700 H 1.68768500 -4.36969000 5.01258600 H 3.75730300 -2.98580700 4.67905600 H 4.16333000 -1.98289900 2.42083500 H -1.89745300 -3.37103200 1.78657800 H -4.27318200 -4.12521400 2.03546900 H -6.06714500 -2.34701500 2.17429100 H -5.42107100 0.03785700 1.97900700 H 1.04556100 4.90981700 -0.89611000 H 2.93065000 6.44599300 -1.26442400 H 5.17168200 5.92376500 -0.33250100 H 5.50817600 3.84609800 0.98473300 H 3.62333400 2.30798300 1.37694900 H -2.65314200 0.70421100 -3.03127600 H -4.04758300 0.61570900 -5.06212800 H -3.53755500 -1.02409600 -6.85460900 H -1.62384200 -2.58312800 -6.59771100 H -0.23302900 -2.51430400 -4.56534600 H 2.16802600 1.00821200 0.12746600 H -0.11290100 4.13387000 0.88565400 H -2.06730300 -0.64705600 -1.28146500 H 6.01651500 -2.14152900 -1.33639600 H 5.44703200 -1.53724100 -2.86469000 H -5.33006700 3.93358800 2.18130000 H -4.12061700 5.13001800 1.87024500 H -0.08599700 -1.00552900 2.00912200 H 1.16056100 -0.90059700 -3.53738400 H -1.08813700 -1.14803600 1.91828000